Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 FLAG polypeptide(L) 1.M1 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> M 0.44 C 0.39 A 0.15 C Shift Assignments>> CA :: 55.437 CB :: 33.616 CG :: 30.987 CE :: 17.030 Ave C Shift Values>> C :: 176.3(2.13) CA :: 56.16(2.34) CB :: 32.9(2.23) CG :: 32.07(1.45) CE :: 17.21(3.42) H Shift Assignments>> HA :: 4.084 HB2 :: 1.995 HB3 :: 1.995 HG2 :: 2.307 HG3 :: 2.307 HE1 :: 1.904 HE2 :: 1.904 HE3 :: 1.904 Ave H Shift Values>> H :: 8.26(0.6) HA :: 4.39(0.46) HB2 :: 2.03(0.38) HB3 :: 2.01(0.36) HG2 :: 2.44(0.36) HG3 :: 2.41(0.4) HE :: 1.86(0.47) FLAG polypeptide(L) 1.L2 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.51 L 0.29 C 0.18 C Shift Assignments>> CA :: 54.250 CB :: 45.304 CG :: 26.707 CD1 :: 25.351 Ave C Shift Values>> C :: 176.97(2.09) CA :: 55.65(2.21) CB :: 42.37(1.86) CG :: 26.77(1.25) CD1 :: 24.73(1.71) CD2 :: 24.1(1.78) H Shift Assignments>> H :: 8.765 HA :: 4.529 HB2 :: 1.331 HB3 :: 1.444 HG :: 1.524 HD11 :: 0.742 HD12 :: 0.742 HD13 :: 0.742 HD21 :: 0.742 HD22 :: 0.742 HD23 :: 0.742 Ave H Shift Values>> H :: 8.22(0.65) HA :: 4.32(0.47) HB2 :: 1.63(0.34) HB3 :: 1.57(0.36) HG :: 1.54(0.33) HD1 :: 0.77(0.27) HD2 :: 0.76(0.28) N Shift Assignments>> N :: 128.925 Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.K3 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.5 C 0.46 M 0.02 C Shift Assignments>> CA :: 54.862 CB :: 34.972 CG :: 25.126 CD :: 29.321 CE :: 41.689 Ave C Shift Values>> C :: 176.46(2.05) CA :: 56.84(2.25) CB :: 32.83(1.88) CG :: 24.91(1.31) CD :: 28.78(1.39) CE :: 41.78(0.98) H Shift Assignments>> H :: 8.762 HA :: 5.077 HB2 :: 1.528 HB3 :: 1.603 HG2 :: 1.121 HG3 :: 1.213 HD2 :: 1.476 HD3 :: 1.476 HE2 :: 2.680 HE3 :: 2.680 Ave H Shift Values>> H :: 8.22(0.64) HA :: 4.28(0.45) HB2 :: 1.79(0.25) HB3 :: 1.78(0.26) HG2 :: 1.38(0.27) HG3 :: 1.37(0.29) HD2 :: 1.61(0.25) HD3 :: 1.61(0.25) HE2 :: 2.93(0.2) HE3 :: 2.93(0.2) HZ :: 7.52(0.36) N Shift Assignments>> N :: 126.076 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) FLAG polypeptide(L) 1.L4 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.48 L 0.29 C 0.2 K 0.01 C Shift Assignments>> CA :: 52.936 CB :: 44.656 CG :: 27.811 CD1 :: 25.790 Ave C Shift Values>> C :: 176.97(2.09) CA :: 55.65(2.21) CB :: 42.37(1.86) CG :: 26.77(1.25) CD1 :: 24.73(1.71) CD2 :: 24.1(1.78) H Shift Assignments>> H :: 9.152 HA :: 5.060 HB2 :: 1.237 HB3 :: 1.294 HG :: 1.395 HD11 :: 0.533 HD12 :: 0.533 HD13 :: 0.533 HD21 :: 0.533 HD22 :: 0.533 HD23 :: 0.533 Ave H Shift Values>> H :: 8.22(0.65) HA :: 4.32(0.47) HB2 :: 1.63(0.34) HB3 :: 1.57(0.36) HG :: 1.54(0.33) HD1 :: 0.77(0.27) HD2 :: 0.76(0.28) N Shift Assignments>> N :: 125.273 Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.K5 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.51 C 0.44 M 0.02 C Shift Assignments>> CA :: 55.424 CB :: 33.703 CG :: 24.844 CD :: 29.027 CE :: 41.897 Ave C Shift Values>> C :: 176.46(2.05) CA :: 56.84(2.25) CB :: 32.83(1.88) CG :: 24.91(1.31) CD :: 28.78(1.39) CE :: 41.78(0.98) H Shift Assignments>> H :: 9.017 HA :: 4.629 HB2 :: 1.634 HB3 :: 1.771 HG2 :: 1.278 HG3 :: 1.449 HD2 :: 1.602 HD3 :: 1.602 HE2 :: 2.839 HE3 :: 2.839 Ave H Shift Values>> H :: 8.22(0.64) HA :: 4.28(0.45) HB2 :: 1.79(0.25) HB3 :: 1.78(0.26) HG2 :: 1.38(0.27) HG3 :: 1.37(0.29) HD2 :: 1.61(0.25) HD3 :: 1.61(0.25) HE2 :: 2.93(0.2) HE3 :: 2.93(0.2) HZ :: 7.52(0.36) N Shift Assignments>> N :: 126.328 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) FLAG polypeptide(L) 1.V6 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.6 C 0.39 C Shift Assignments>> CA :: 61.000 CB :: 34.340 CG1 :: 20.661 CG2 :: 21.307 Ave C Shift Values>> C :: 175.69(2.03) CA :: 62.48(3.04) CB :: 32.66(1.91) CG1 :: 21.38(1.53) CG2 :: 21.31(1.76) H Shift Assignments>> H :: 8.235 HA :: 4.795 HB :: 1.446 HG11 :: 0.578 HG12 :: 0.578 HG13 :: 0.578 HG21 :: 0.676 HG22 :: 0.676 HG23 :: 0.676 Ave H Shift Values>> H :: 8.29(0.71) HA :: 4.16(0.57) HB :: 1.99(0.33) HG1 :: 0.84(0.27) HG2 :: 0.83(0.29) N Shift Assignments>> N :: 128.493 Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.E7 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.46 M 0.26 E 0.24 Q 0.01 C Shift Assignments>> CA :: 55.192 CB :: 32.557 CG :: 36.353 Ave C Shift Values>> C :: 176.93(2.11) CA :: 57.42(2.19) CB :: 30.07(1.84) CG :: 36.01(1.51) CD :: 181.94(1.85) H Shift Assignments>> H :: 9.200 HA :: 4.612 HB2 :: 1.768 HB3 :: 1.966 HG2 :: 2.084 HG3 :: 2.084 Ave H Shift Values>> H :: 8.34(0.61) HA :: 4.26(0.43) HB2 :: 2.04(0.22) HB3 :: 2.04(0.23) HG2 :: 2.31(0.21) HG3 :: 2.31(0.21) N Shift Assignments>> N :: 130.001 Ave N Shift Values>> N :: 120.68(3.68) FLAG polypeptide(L) 1.G8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.73 L 0.14 C 0.1 C Shift Assignments>> CA :: 44.972 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.456 HA2 :: 3.620 HA3 :: 4.550 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 111.393 Ave N Shift Values>> N :: 109.91(4.29) FLAG polypeptide(L) 1.M9 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> C 0.49 M 0.47 A 0.03 C Shift Assignments>> CA :: 56.688 CB :: 34.452 CG :: 31.375 CE :: 15.892 Ave C Shift Values>> C :: 176.3(2.13) CA :: 56.16(2.34) CB :: 32.9(2.23) CG :: 32.07(1.45) CE :: 17.21(3.42) H Shift Assignments>> H :: 8.806 HA :: 4.789 HB2 :: 1.399 HB3 :: 2.320 HG2 :: 1.251(S) HG3 :: 2.029 HE1 :: 1.671 HE2 :: 1.671 HE3 :: 1.671 Ave H Shift Values>> H :: 8.26(0.6) HA :: 4.39(0.46) HB2 :: 2.03(0.38) HB3 :: 2.01(0.36) HG2 :: 2.44(0.36) HG3 :: 2.41(0.4) HE :: 1.86(0.47) N Shift Assignments>> N :: 121.907 Ave N Shift Values>> N :: 120.1(3.88) FLAG polypeptide(L) 1.T10 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> T 0.92 C 0.07 C Shift Assignments>> CA :: 62.339 CB :: 71.603 CG2 :: 21.432 Ave C Shift Values>> C :: 174.6(1.8) CA :: 62.15(2.72) CB :: 69.64(1.7) CG2 :: 21.44(1.39) H Shift Assignments>> H :: 10.544(S) HA :: 4.504 HB :: 4.222 HG21 :: 1.080 HG22 :: 1.080 HG23 :: 1.080 Ave H Shift Values>> H :: 8.27(0.62) HA :: 4.48(0.5) HB :: 4.17(0.37) HG1 :: 4.4(1.92) HG2 :: 1.16(0.28) HG21 :: 1.16(0.28) HG22 :: 1.16(0.28) HG23 :: 1.16(0.28) N Shift Assignments>> N :: 119.271 Ave N Shift Values>> N :: 115.7(5.05) FLAG polypeptide(L) 1.C11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.19 M 0.18 H 0.17 E 0.15 K 0.15 Q 0.11 V 0.02 C Shift Assignments>> CA :: 56.630 CB :: 31.326 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 8.215 HA :: 4.997 HB2 :: 3.058 HB3 :: 3.279 Ave H Shift Values>> H :: 8.42(0.66) HA :: 4.73(0.57) HB2 :: 2.95(0.43) HB3 :: 2.98(0.45) HG :: 1.66(0.48) N Shift Assignments>> N :: 120.435 Ave N Shift Values>> N :: 119.95(4.79) FLAG polypeptide(L) 1.N12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.32 Y 0.28 E 0.15 N 0.1 D 0.06 M 0.02 L 0.02 C Shift Assignments>> CA :: 56.438 CB :: 37.966 Ave C Shift Values>> C :: 175.16(1.76) CA :: 53.43(1.94) CB :: 38.66(1.78) CG :: 176.61(1.33) H Shift Assignments>> HA :: 4.354 HB2 :: 2.667 HB3 :: 2.667 HD21 :: 6.697 HD22 :: 7.540 Ave H Shift Values>> H :: 8.37(0.65) HA :: 4.7(0.39) HB2 :: 2.8(0.34) HB3 :: 2.78(0.34) HD21 :: 7.27(0.52) HD22 :: 7.2(0.52) N Shift Assignments>> ND2 :: 114.480 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) FLAG polypeptide(L) 1.H13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> C 0.51 H 0.48 C Shift Assignments>> CA :: 60.538 CB :: 29.522 CD2 :: 119.926 CE1 :: 138.317 Ave C Shift Values>> C :: 175.19(2.14) CA :: 56.37(2.4) CB :: 29.95(2.15) CG :: 130.59(3.41) CD2 :: 119.84(3.3) CE1 :: 136.05(3.58) H Shift Assignments>> HA :: 4.275 HB2 :: 3.193 HB3 :: 3.193 HD2 :: 7.065 HE1 :: 7.818 Ave H Shift Values>> H :: 8.25(0.74) HA :: 4.62(0.51) HB2 :: 3.12(0.43) HB3 :: 3.11(0.45) HD1 :: 10.14(3.5) HD2 :: 7.08(0.5) HE1 :: 8.08(0.57) HE2 :: 10.43(3.11) FLAG polypeptide(L) 1.C14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> P 0.33 V 0.27 C 0.25 E 0.05 H 0.02 K 0.02 Q 0.01 C Shift Assignments>> CA :: 62.825 CB :: 29.462 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 7.564 HA :: 3.990 HB2 :: 2.595 HB3 :: 3.229 Ave H Shift Values>> H :: 8.42(0.66) HA :: 4.73(0.57) HB2 :: 2.95(0.43) HB3 :: 2.98(0.45) HG :: 1.66(0.48) N Shift Assignments>> N :: 125.220 Ave N Shift Values>> N :: 119.95(4.79) FLAG polypeptide(L) 1.V15 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.9 C 0.09 C Shift Assignments>> CA :: 65.883 CB :: 31.503 CG1 :: 20.861 CG2 :: 23.986 Ave C Shift Values>> C :: 175.69(2.03) CA :: 62.48(3.04) CB :: 32.66(1.91) CG1 :: 21.38(1.53) CG2 :: 21.31(1.76) H Shift Assignments>> H :: 6.974 HA :: 3.250 HB :: 2.221 HG11 :: 0.693 HG12 :: 0.693 HG13 :: 0.693 HG21 :: 0.919 HG22 :: 0.919 HG23 :: 0.919 Ave H Shift Values>> H :: 8.29(0.71) HA :: 4.16(0.57) HB :: 1.99(0.33) HG1 :: 0.84(0.27) HG2 :: 0.83(0.29) N Shift Assignments>> N :: 119.161 Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.M16 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.5 M 0.48 A 0.01 C Shift Assignments>> CA :: 58.405 CB :: 31.839 CG :: 31.841 CE :: 16.750 Ave C Shift Values>> C :: 176.3(2.13) CA :: 56.16(2.34) CB :: 32.9(2.23) CG :: 32.07(1.45) CE :: 17.21(3.42) H Shift Assignments>> H :: 8.029 HA :: 4.025 HB2 :: 1.989 HB3 :: 2.074 HG2 :: 2.451 HG3 :: 2.592 HE1 :: 1.940 HE2 :: 1.940 HE3 :: 1.940 Ave H Shift Values>> H :: 8.26(0.6) HA :: 4.39(0.46) HB2 :: 2.03(0.38) HB3 :: 2.01(0.36) HG2 :: 2.44(0.36) HG3 :: 2.41(0.4) HE :: 1.86(0.47) N Shift Assignments>> N :: 123.273 Ave N Shift Values>> N :: 120.1(3.88) FLAG polypeptide(L) 1.A17 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.6 A 0.34 C 0.03 C Shift Assignments>> CA :: 55.393 CB :: 18.166 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.029 HA :: 3.954 HB1 :: 1.505 HB2 :: 1.505 HB3 :: 1.505 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 125.852 Ave N Shift Values>> N :: 123.23(3.7) FLAG polypeptide(L) 1.V18 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.92 C 0.07 C Shift Assignments>> CA :: 67.191 CB :: 31.878 CG1 :: 24.242 CG2 :: 21.602 Ave C Shift Values>> C :: 175.69(2.03) CA :: 62.48(3.04) CB :: 32.66(1.91) CG1 :: 21.38(1.53) CG2 :: 21.31(1.76) H Shift Assignments>> H :: 8.288 HA :: 3.175 HB :: 1.741 HG11 :: 0.353 HG12 :: 0.353 HG13 :: 0.353 HG21 :: 0.581 HG22 :: 0.581 HG23 :: 0.581 Ave H Shift Values>> H :: 8.29(0.71) HA :: 4.16(0.57) HB :: 1.99(0.33) HG1 :: 0.84(0.27) HG2 :: 0.83(0.29) N Shift Assignments>> N :: 120.843 Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.T19 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.99 C Shift Assignments>> CA :: 68.002 CB :: 68.586 CG2 :: 20.620 Ave C Shift Values>> C :: 174.6(1.8) CA :: 62.15(2.72) CB :: 69.64(1.7) CG2 :: 21.44(1.39) H Shift Assignments>> H :: 8.038 HA :: 3.417 HB :: 4.183 HG21 :: 0.992 HG22 :: 0.992 HG23 :: 0.992 Ave H Shift Values>> H :: 8.27(0.62) HA :: 4.48(0.5) HB :: 4.17(0.37) HG1 :: 4.4(1.92) HG2 :: 1.16(0.28) HG21 :: 1.16(0.28) HG22 :: 1.16(0.28) HG23 :: 1.16(0.28) N Shift Assignments>> N :: 117.806 Ave N Shift Values>> N :: 115.7(5.05) FLAG polypeptide(L) 1.K20 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.51 C 0.45 M 0.02 C Shift Assignments>> CA :: 59.697 CB :: 32.308 CG :: 25.074 CD :: 29.317 CE :: 41.921 Ave C Shift Values>> C :: 176.46(2.05) CA :: 56.84(2.25) CB :: 32.83(1.88) CG :: 24.91(1.31) CD :: 28.78(1.39) CE :: 41.78(0.98) H Shift Assignments>> H :: 7.951 HA :: 3.638 HB2 :: 1.701 HB3 :: 1.701 HG2 :: 1.213 HG3 :: 1.469 HD2 :: 1.512 HD3 :: 1.512 HE2 :: 2.801 HE3 :: 2.801 Ave H Shift Values>> H :: 8.22(0.64) HA :: 4.28(0.45) HB2 :: 1.79(0.25) HB3 :: 1.78(0.26) HG2 :: 1.38(0.27) HG3 :: 1.37(0.29) HD2 :: 1.61(0.25) HD3 :: 1.61(0.25) HE2 :: 2.93(0.2) HE3 :: 2.93(0.2) HZ :: 7.52(0.36) N Shift Assignments>> N :: 121.354 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) FLAG polypeptide(L) 1.A21 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.48 A 0.47 C 0.03 C Shift Assignments>> CA :: 54.635 CB :: 18.379 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 7.627 HA :: 3.907 HB1 :: 1.282 HB2 :: 1.282 HB3 :: 1.282 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 121.997 Ave N Shift Values>> N :: 123.23(3.7) FLAG polypeptide(L) 1.L22 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.54 C 0.37 G 0.08 C Shift Assignments>> CA :: 57.343 CB :: 43.131 CG :: 26.816 CD1 :: 26.595 CD2 :: 25.110 Ave C Shift Values>> C :: 176.97(2.09) CA :: 55.65(2.21) CB :: 42.37(1.86) CG :: 26.77(1.25) CD1 :: 24.73(1.71) CD2 :: 24.1(1.78) H Shift Assignments>> H :: 7.746 HA :: 3.810 HB2 :: 0.908 HB3 :: 1.828 HG :: 1.572 HD11 :: 0.327 HD12 :: 0.327 HD13 :: 0.327 HD21 :: 0.609 HD22 :: 0.609 HD23 :: 0.609 Ave H Shift Values>> H :: 8.22(0.65) HA :: 4.32(0.47) HB2 :: 1.63(0.34) HB3 :: 1.57(0.36) HG :: 1.54(0.33) HD1 :: 0.77(0.27) HD2 :: 0.76(0.28) N Shift Assignments>> N :: 117.541 Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.K23 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.5 K 0.47 M 0.01 C Shift Assignments>> CA :: 58.456 CB :: 32.251 CG :: 26.275 CD :: 29.193 CE :: 41.699 Ave C Shift Values>> C :: 176.46(2.05) CA :: 56.84(2.25) CB :: 32.83(1.88) CG :: 24.91(1.31) CD :: 28.78(1.39) CE :: 41.78(0.98) H Shift Assignments>> H :: 7.854 HA :: 3.638 HB2 :: 1.704 HB3 :: 1.704 HG2 :: 1.197 HG3 :: 1.512 HD2 :: 1.481 HD3 :: 1.481 HE2 :: 2.760 HE3 :: 2.811 Ave H Shift Values>> H :: 8.22(0.64) HA :: 4.28(0.45) HB2 :: 1.79(0.25) HB3 :: 1.78(0.26) HG2 :: 1.38(0.27) HG3 :: 1.37(0.29) HD2 :: 1.61(0.25) HD3 :: 1.61(0.25) HE2 :: 2.93(0.2) HE3 :: 2.93(0.2) HZ :: 7.52(0.36) N Shift Assignments>> N :: 116.467 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) FLAG polypeptide(L) 1.K24 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.48 C 0.45 M 0.04 G 0.01 C Shift Assignments>> CA :: 56.490 CB :: 32.903 CG :: 24.720 CD :: 29.298 CE :: 42.054 Ave C Shift Values>> C :: 176.46(2.05) CA :: 56.84(2.25) CB :: 32.83(1.88) CG :: 24.91(1.31) CD :: 28.78(1.39) CE :: 41.78(0.98) H Shift Assignments>> H :: 6.864 HA :: 4.076 HB2 :: 1.772 HB3 :: 1.772 HG2 :: 1.447 HG3 :: 1.447 HD2 :: 1.546 HD3 :: 1.546 HE2 :: 2.840 HE3 :: 2.840 Ave H Shift Values>> H :: 8.22(0.64) HA :: 4.28(0.45) HB2 :: 1.79(0.25) HB3 :: 1.78(0.26) HG2 :: 1.38(0.27) HG3 :: 1.37(0.29) HD2 :: 1.61(0.25) HD3 :: 1.61(0.25) HE2 :: 2.93(0.2) HE3 :: 2.93(0.2) HZ :: 7.52(0.36) N Shift Assignments>> N :: 116.735 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) FLAG polypeptide(L) 1.V25 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.61 C 0.38 C Shift Assignments>> CA :: 61.070 CB :: 31.854 CG1 :: 21.130 CG2 :: 23.044 Ave C Shift Values>> C :: 175.69(2.03) CA :: 62.48(3.04) CB :: 32.66(1.91) CG1 :: 21.38(1.53) CG2 :: 21.31(1.76) H Shift Assignments>> H :: 7.330 HA :: 3.965 HB :: 2.076 HG11 :: 0.792 HG12 :: 0.792 HG13 :: 0.792 HG21 :: 0.897 HG22 :: 0.897 HG23 :: 0.897 Ave H Shift Values>> H :: 8.29(0.71) HA :: 4.16(0.57) HB :: 1.99(0.33) HG1 :: 0.84(0.27) HG2 :: 0.83(0.29) N Shift Assignments>> N :: 127.107 Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.P26 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.79 C 0.19 C Shift Assignments>> CA :: 64.182 CB :: 31.807 CG :: 27.745 CD :: 51.392 Ave C Shift Values>> C :: 176.7(1.69) CA :: 63.3(1.64) CB :: 31.81(1.54) CG :: 27.14(1.18) CD :: 50.28(1.04) H Shift Assignments>> HA :: 4.100 HB2 :: 1.705 HB3 :: 2.181 HG2 :: 1.869 HG3 :: 1.998 HD2 :: 3.511 HD3 :: 3.986 Ave H Shift Values>> HA :: 4.41(0.36) HB2 :: 2.05(0.39) HB3 :: 2.05(0.39) HG2 :: 1.93(0.36) HG3 :: 1.92(0.37) HD2 :: 3.64(0.36) HD3 :: 3.63(0.4) FLAG polypeptide(L) 1.G27 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.61 L 0.22 C 0.12 D 0.01 Y 0.01 C Shift Assignments>> CA :: 44.619 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.357 HA2 :: 3.354 HA3 :: 4.098 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 112.561 Ave N Shift Values>> N :: 109.91(4.29) FLAG polypeptide(L) 1.V28 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.75 C 0.24 C Shift Assignments>> CA :: 64.960 CB :: 31.838 CG1 :: 22.412 CG2 :: 24.863 Ave C Shift Values>> C :: 175.69(2.03) CA :: 62.48(3.04) CB :: 32.66(1.91) CG1 :: 21.38(1.53) CG2 :: 21.31(1.76) H Shift Assignments>> H :: 7.440 HA :: 3.557 HB :: 1.960 HG11 :: 0.559 HG12 :: 0.559 HG13 :: 0.559 HG21 :: 0.715 HG22 :: 0.715 HG23 :: 0.715 Ave H Shift Values>> H :: 8.29(0.71) HA :: 4.16(0.57) HB :: 1.99(0.33) HG1 :: 0.84(0.27) HG2 :: 0.83(0.29) N Shift Assignments>> N :: 123.063 Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.E29 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.36 E 0.32 M 0.22 Q 0.05 K 0.03 C Shift Assignments>> CA :: 56.659 CB :: 31.585 CG :: 35.890 Ave C Shift Values>> C :: 176.93(2.11) CA :: 57.42(2.19) CB :: 30.07(1.84) CG :: 36.01(1.51) CD :: 181.94(1.85) H Shift Assignments>> H :: 8.984 HA :: 4.356 HB2 :: 1.556 HB3 :: 1.897 HG2 :: 2.089 HG3 :: 2.185 Ave H Shift Values>> H :: 8.34(0.61) HA :: 4.26(0.43) HB2 :: 2.04(0.22) HB3 :: 2.04(0.23) HG2 :: 2.31(0.21) HG3 :: 2.31(0.21) N Shift Assignments>> N :: 130.280 Ave N Shift Values>> N :: 120.68(3.68) FLAG polypeptide(L) 1.K30 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.57 K 0.39 M 0.01 G 0.01 C Shift Assignments>> CA :: 55.917 CB :: 36.325 CG :: 24.980 CD :: 29.167 CE :: 41.977 Ave C Shift Values>> C :: 176.46(2.05) CA :: 56.84(2.25) CB :: 32.83(1.88) CG :: 24.91(1.31) CD :: 28.78(1.39) CE :: 41.78(0.98) H Shift Assignments>> H :: 7.498 HA :: 4.399 HB2 :: 1.607 HB3 :: 1.607 HG2 :: 1.192 HG3 :: 1.277 HD2 :: 1.502 HD3 :: 1.502 HE2 :: 2.773 HE3 :: 2.773 Ave H Shift Values>> H :: 8.22(0.64) HA :: 4.28(0.45) HB2 :: 1.79(0.25) HB3 :: 1.78(0.26) HG2 :: 1.38(0.27) HG3 :: 1.37(0.29) HD2 :: 1.61(0.25) HD3 :: 1.61(0.25) HE2 :: 2.93(0.2) HE3 :: 2.93(0.2) HZ :: 7.52(0.36) N Shift Assignments>> N :: 120.184 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) FLAG polypeptide(L) 1.V31 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.66 V 0.32 C Shift Assignments>> CA :: 60.294 CB :: 35.730 CG1 :: 22.950 CG2 :: 22.409 Ave C Shift Values>> C :: 175.69(2.03) CA :: 62.48(3.04) CB :: 32.66(1.91) CG1 :: 21.38(1.53) CG2 :: 21.31(1.76) H Shift Assignments>> H :: 8.352 HA :: 4.935 HB :: 1.689 HG11 :: 0.701 HG12 :: 0.701 HG13 :: 0.701 HG21 :: 0.767 HG22 :: 0.767 HG23 :: 0.767 Ave H Shift Values>> H :: 8.29(0.71) HA :: 4.16(0.57) HB :: 1.99(0.33) HG1 :: 0.84(0.27) HG2 :: 0.83(0.29) N Shift Assignments>> N :: 123.215 Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.E32 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.49 M 0.28 E 0.19 Q 0.02 C Shift Assignments>> CA :: 55.504 CB :: 33.084 CG :: 35.978 Ave C Shift Values>> C :: 176.93(2.11) CA :: 57.42(2.19) CB :: 30.07(1.84) CG :: 36.01(1.51) CD :: 181.94(1.85) H Shift Assignments>> H :: 8.552 HA :: 4.508 HB2 :: 1.774 HB3 :: 1.854 HG2 :: 1.996 HG3 :: 1.996 Ave H Shift Values>> H :: 8.34(0.61) HA :: 4.26(0.43) HB2 :: 2.04(0.22) HB3 :: 2.04(0.23) HG2 :: 2.31(0.21) HG3 :: 2.31(0.21) N Shift Assignments>> N :: 127.495 Ave N Shift Values>> N :: 120.68(3.68) FLAG polypeptide(L) 1.V33 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.59 C 0.33 M 0.04 K 0.02 C Shift Assignments>> CA :: 61.421 CB :: 33.318 CG1 :: 22.305 Ave C Shift Values>> C :: 175.69(2.03) CA :: 62.48(3.04) CB :: 32.66(1.91) CG1 :: 21.38(1.53) CG2 :: 21.31(1.76) H Shift Assignments>> H :: 8.708 HA :: 4.448 HB :: 1.684 HG11 :: 0.600 HG12 :: 0.600 HG13 :: 0.600 HG21 :: 0.600 HG22 :: 0.600 HG23 :: 0.600 Ave H Shift Values>> H :: 8.29(0.71) HA :: 4.16(0.57) HB :: 1.99(0.33) HG1 :: 0.84(0.27) HG2 :: 0.83(0.29) N Shift Assignments>> N :: 128.558 Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.S34 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> CA :: 54.957 CB :: 64.214 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.518 HA :: 4.729 HB2 :: 3.556 HB3 :: 3.805 Ave H Shift Values>> H :: 8.29(0.62) HA :: 4.51(0.43) HB2 :: 3.88(0.29) HB3 :: 3.87(0.31) HG :: 5.33(1.16) N Shift Assignments>> N :: 122.076 Ave N Shift Values>> N :: 116.3(3.95) FLAG polypeptide(L) 1.L35 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.6 C 0.38 C Shift Assignments>> CA :: 57.716 CB :: 41.702 CG :: 26.407 CD1 :: 23.442 CD2 :: 25.336 Ave C Shift Values>> C :: 176.97(2.09) CA :: 55.65(2.21) CB :: 42.37(1.86) CG :: 26.77(1.25) CD1 :: 24.73(1.71) CD2 :: 24.1(1.78) H Shift Assignments>> H :: 8.961 HA :: 3.792 HB2 :: 1.298 HB3 :: 1.605 HG :: 1.289 HD11 :: 0.484 HD12 :: 0.484 HD13 :: 0.484 HD21 :: 0.580 HD22 :: 0.580 HD23 :: 0.580 Ave H Shift Values>> H :: 8.22(0.65) HA :: 4.32(0.47) HB2 :: 1.63(0.34) HB3 :: 1.57(0.36) HG :: 1.54(0.33) HD1 :: 0.77(0.27) HD2 :: 0.76(0.28) N Shift Assignments>> N :: 133.530 Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.E36 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.44 E 0.42 K 0.08 Q 0.02 M 0.02 C Shift Assignments>> CA :: 59.699 CB :: 29.301 CG :: 36.450 Ave C Shift Values>> C :: 176.93(2.11) CA :: 57.42(2.19) CB :: 30.07(1.84) CG :: 36.01(1.51) CD :: 181.94(1.85) H Shift Assignments>> H :: 8.664 HA :: 3.781 HB2 :: 1.738 HB3 :: 1.859 HG2 :: 2.134 HG3 :: 2.134 Ave H Shift Values>> H :: 8.34(0.61) HA :: 4.26(0.43) HB2 :: 2.04(0.22) HB3 :: 2.04(0.23) HG2 :: 2.31(0.21) HG3 :: 2.31(0.21) N Shift Assignments>> N :: 119.894 Ave N Shift Values>> N :: 120.68(3.68) FLAG polypeptide(L) 1.K37 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.5 C 0.46 M 0.02 C Shift Assignments>> CA :: 55.929 CB :: 33.440 CG :: 25.390 CD :: 28.946 CE :: 41.895 Ave C Shift Values>> C :: 176.46(2.05) CA :: 56.84(2.25) CB :: 32.83(1.88) CG :: 24.91(1.31) CD :: 28.78(1.39) CE :: 41.78(0.98) H Shift Assignments>> H :: 7.626 HA :: 4.143 HB2 :: 1.306 HB3 :: 1.677 HG2 :: 1.222 HG3 :: 1.222 HD2 :: 1.470 HD3 :: 1.470 HE2 :: 2.781 HE3 :: 2.781 Ave H Shift Values>> H :: 8.22(0.64) HA :: 4.28(0.45) HB2 :: 1.79(0.25) HB3 :: 1.78(0.26) HG2 :: 1.38(0.27) HG3 :: 1.37(0.29) HD2 :: 1.61(0.25) HD3 :: 1.61(0.25) HE2 :: 2.93(0.2) HE3 :: 2.93(0.2) HZ :: 7.52(0.36) N Shift Assignments>> N :: 115.453 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) FLAG polypeptide(L) 1.G38 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.74 C 0.18 L 0.03 A 0.01 C Shift Assignments>> CA :: 47.057 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 7.700 HA2 :: 3.484 HA3 :: 3.865 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 112.423 Ave N Shift Values>> N :: 109.91(4.29) FLAG polypeptide(L) 1.E39 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.97 M 0.02 C Shift Assignments>> CA :: 53.737 CB :: 36.112 CG :: 36.178 Ave C Shift Values>> C :: 176.93(2.11) CA :: 57.42(2.19) CB :: 30.07(1.84) CG :: 36.01(1.51) CD :: 181.94(1.85) H Shift Assignments>> H :: 7.128 HA :: 5.343 HB2 :: 1.504 HB3 :: 1.678 HG2 :: 1.897 HG3 :: 2.011 Ave H Shift Values>> H :: 8.34(0.61) HA :: 4.26(0.43) HB2 :: 2.04(0.22) HB3 :: 2.04(0.23) HG2 :: 2.31(0.21) HG3 :: 2.31(0.21) N Shift Assignments>> N :: 116.991 Ave N Shift Values>> N :: 120.68(3.68) FLAG polypeptide(L) 1.A40 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.35 L 0.27 C 0.23 M 0.07 K 0.02 G 0.01 P 0.01 C Shift Assignments>> CA :: 49.829 CB :: 22.779 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 9.166 HA :: 5.089 HB1 :: 0.887 HB2 :: 0.887 HB3 :: 0.887 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 124.898 Ave N Shift Values>> N :: 123.23(3.7) FLAG polypeptide(L) 1.L41 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.61 C 0.24 G 0.12 A 0.01 C Shift Assignments>> CA :: 53.951 CB :: 43.476 CG :: 27.342 CD1 :: 24.061 CD2 :: 24.689 Ave C Shift Values>> C :: 176.97(2.09) CA :: 55.65(2.21) CB :: 42.37(1.86) CG :: 26.77(1.25) CD1 :: 24.73(1.71) CD2 :: 24.1(1.78) H Shift Assignments>> H :: 8.877 HA :: 4.946 HB2 :: 1.539 HB3 :: 1.539 HG :: 1.498 HD11 :: 0.711 HD12 :: 0.711 HD13 :: 0.711 HD21 :: 0.720 HD22 :: 0.720 HD23 :: 0.720 Ave H Shift Values>> H :: 8.22(0.65) HA :: 4.32(0.47) HB2 :: 1.63(0.34) HB3 :: 1.57(0.36) HG :: 1.54(0.33) HD1 :: 0.77(0.27) HD2 :: 0.76(0.28) N Shift Assignments>> N :: 125.904 Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.V42 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.54 C 0.45 C Shift Assignments>> CA :: 60.957 CB :: 34.991 CG1 :: 21.553 CG2 :: 22.489 Ave C Shift Values>> C :: 175.69(2.03) CA :: 62.48(3.04) CB :: 32.66(1.91) CG1 :: 21.38(1.53) CG2 :: 21.31(1.76) H Shift Assignments>> H :: 9.001 HA :: 4.685 HB :: 1.800 HG11 :: 0.699 HG12 :: 0.699 HG13 :: 0.699 HG21 :: 0.784 HG22 :: 0.784 HG23 :: 0.784 Ave H Shift Values>> H :: 8.29(0.71) HA :: 4.16(0.57) HB :: 1.99(0.33) HG1 :: 0.84(0.27) HG2 :: 0.83(0.29) N Shift Assignments>> N :: 125.652 Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.E43 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.4 M 0.31 E 0.22 Q 0.03 K 0.01 C Shift Assignments>> CA :: 54.534 CB :: 32.233 CG :: 35.872 Ave C Shift Values>> C :: 176.93(2.11) CA :: 57.42(2.19) CB :: 30.07(1.84) CG :: 36.01(1.51) CD :: 181.94(1.85) H Shift Assignments>> H :: 8.812 HA :: 4.782 HB2 :: 1.737 HB3 :: 1.975 HG2 :: 2.097 HG3 :: 2.097 Ave H Shift Values>> H :: 8.34(0.61) HA :: 4.26(0.43) HB2 :: 2.04(0.22) HB3 :: 2.04(0.23) HG2 :: 2.31(0.21) HG3 :: 2.31(0.21) N Shift Assignments>> N :: 129.205 Ave N Shift Values>> N :: 120.68(3.68) FLAG polypeptide(L) 1.G44 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.41 L 0.35 C 0.14 D 0.04 Y 0.02 K 0.01 C Shift Assignments>> CA :: 44.139 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.843 HA2 :: 3.820 HA3 :: 5.025 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 115.571 Ave N Shift Values>> N :: 109.91(4.29) FLAG polypeptide(L) 1.T45 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.87 C 0.11 C Shift Assignments>> CA :: 60.459 CB :: 68.617 CG2 :: 21.291 Ave C Shift Values>> C :: 174.6(1.8) CA :: 62.15(2.72) CB :: 69.64(1.7) CG2 :: 21.44(1.39) H Shift Assignments>> H :: 8.280 HA :: 4.350 HB :: 4.374 HG21 :: 1.025 HG22 :: 1.025 HG23 :: 1.025 Ave H Shift Values>> H :: 8.27(0.62) HA :: 4.48(0.5) HB :: 4.17(0.37) HG1 :: 4.4(1.92) HG2 :: 1.16(0.28) HG21 :: 1.16(0.28) HG22 :: 1.16(0.28) HG23 :: 1.16(0.28) N Shift Assignments>> N :: 114.645 Ave N Shift Values>> N :: 115.7(5.05) FLAG polypeptide(L) 1.A46 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.66 M 0.13 L 0.1 C 0.08 C Shift Assignments>> CA :: 51.308 CB :: 21.363 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 7.152 HA :: 4.217 HB1 :: 0.987 HB2 :: 0.987 HB3 :: 0.987 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 126.281 Ave N Shift Values>> N :: 123.23(3.7) FLAG polypeptide(L) 1.D47 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.34 L 0.22 C 0.16 N 0.13 K 0.07 G 0.04 Y 0.02 C Shift Assignments>> CA :: 51.268 CB :: 42.134 Ave C Shift Values>> C :: 176.41(1.77) CA :: 54.52(2.1) CB :: 40.7(1.67) CG :: 178.41(1.84) H Shift Assignments>> H :: 8.381 HA :: 4.644 HB2 :: 2.602 HB3 :: 2.602 Ave H Shift Values>> H :: 8.33(0.57) HA :: 4.61(0.31) HB2 :: 2.74(0.29) HB3 :: 2.7(0.29) N Shift Assignments>> N :: 124.112 Ave N Shift Values>> N :: 120.73(4.2) FLAG polypeptide(L) 1.P48 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.8 C 0.19 C Shift Assignments>> CA :: 65.397 CB :: 32.536 CG :: 27.431 CD :: 50.942 Ave C Shift Values>> C :: 176.7(1.69) CA :: 63.3(1.64) CB :: 31.81(1.54) CG :: 27.14(1.18) CD :: 50.28(1.04) H Shift Assignments>> HA :: 3.889 HB2 :: 1.939 HB3 :: 2.120 HG2 :: 1.915 HG3 :: 2.065 HD2 :: 3.872 HD3 :: 3.978 Ave H Shift Values>> HA :: 4.41(0.36) HB2 :: 2.05(0.39) HB3 :: 2.05(0.39) HG2 :: 1.93(0.36) HG3 :: 1.92(0.37) HD2 :: 3.64(0.36) HD3 :: 3.63(0.4) FLAG polypeptide(L) 1.K49 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.51 C 0.45 M 0.02 C Shift Assignments>> CA :: 59.342 CB :: 31.680 CG :: 24.964 CD :: 28.903 CE :: 41.792 Ave C Shift Values>> C :: 176.46(2.05) CA :: 56.84(2.25) CB :: 32.83(1.88) CG :: 24.91(1.31) CD :: 28.78(1.39) CE :: 41.78(0.98) H Shift Assignments>> H :: 8.010 HA :: 3.839 HB2 :: 1.691 HB3 :: 1.759 HG2 :: 1.310 HG3 :: 1.415 HD2 :: 1.591 HD3 :: 1.591 HE2 :: 2.884 HE3 :: 2.884 Ave H Shift Values>> H :: 8.22(0.64) HA :: 4.28(0.45) HB2 :: 1.79(0.25) HB3 :: 1.78(0.26) HG2 :: 1.38(0.27) HG3 :: 1.37(0.29) HD2 :: 1.61(0.25) HD3 :: 1.61(0.25) HE2 :: 2.93(0.2) HE3 :: 2.93(0.2) HZ :: 7.52(0.36) N Shift Assignments>> N :: 117.168 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) FLAG polypeptide(L) 1.A50 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.55 M 0.4 C 0.03 C Shift Assignments>> CA :: 54.235 CB :: 18.768 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 7.301 HA :: 4.065 HB1 :: 1.462 HB2 :: 1.462 HB3 :: 1.462 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 123.810 Ave N Shift Values>> N :: 123.23(3.7) FLAG polypeptide(L) 1.L51 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.62 L 0.35 C Shift Assignments>> CA :: 57.535 CB :: 41.409 CG :: 25.640 CD1 :: 23.417 CD2 :: 27.312 Ave C Shift Values>> C :: 176.97(2.09) CA :: 55.65(2.21) CB :: 42.37(1.86) CG :: 26.77(1.25) CD1 :: 24.73(1.71) CD2 :: 24.1(1.78) H Shift Assignments>> H :: 7.425 HA :: 3.824 HB2 :: 1.027 HB3 :: 1.943 HG :: 1.636 HD11 :: 0.540 HD12 :: 0.540 HD13 :: 0.540 HD21 :: 0.613 HD22 :: 0.613 HD23 :: 0.613 Ave H Shift Values>> H :: 8.22(0.65) HA :: 4.32(0.47) HB2 :: 1.63(0.34) HB3 :: 1.57(0.36) HG :: 1.54(0.33) HD1 :: 0.77(0.27) HD2 :: 0.76(0.28) N Shift Assignments>> N :: 120.028 Ave N Shift Values>> N :: 121.98(4.07) FLAG polypeptide(L) 1.V52 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.96 C 0.03 C Shift Assignments>> CA :: 67.011 CB :: 31.981 CG1 :: 22.914 CG2 :: 21.155 Ave C Shift Values>> C :: 175.69(2.03) CA :: 62.48(3.04) CB :: 32.66(1.91) CG1 :: 21.38(1.53) CG2 :: 21.31(1.76) H Shift Assignments>> H :: 7.465 HA :: 3.158 HB :: 1.936 HG11 :: 0.828 HG12 :: 0.828 HG13 :: 0.828 HG21 :: 0.825 HG22 :: 0.825 HG23 :: 0.825 Ave H Shift Values>> H :: 8.29(0.71) HA :: 4.16(0.57) HB :: 1.99(0.33) HG1 :: 0.84(0.27) HG2 :: 0.83(0.29) N Shift Assignments>> N :: 118.841 Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.Q53 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.32 K 0.26 Q 0.26 E 0.1 M 0.02 C Shift Assignments>> CA :: 58.874 CB :: 28.342 CG :: 33.735 Ave C Shift Values>> C :: 176.39(1.96) CA :: 56.62(2.19) CB :: 29.1(1.97) CG :: 33.72(1.1) CD :: 179.68(1.17) H Shift Assignments>> H :: 7.757 HA :: 3.926 HB2 :: 1.911 HB3 :: 2.032 HG2 :: 2.236 HG3 :: 2.363 HE21 :: 6.625 HE22 :: 7.516 Ave H Shift Values>> H :: 8.22(0.62) HA :: 4.28(0.44) HB2 :: 2.05(0.28) HB3 :: 2.04(0.29) HG2 :: 2.32(0.29) HG3 :: 2.32(0.29) HE21 :: 7.17(0.46) HE22 :: 7.07(0.49) N Shift Assignments>> N :: 119.714 NE2 :: 113.639 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) FLAG polypeptide(L) 1.A54 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.51 A 0.44 C 0.03 C Shift Assignments>> CA :: 54.752 CB :: 18.258 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 7.581 HA :: 3.967 HB1 :: 1.240 HB2 :: 1.240 HB3 :: 1.240 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 121.875 Ave N Shift Values>> N :: 123.23(3.7) FLAG polypeptide(L) 1.V55 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.84 C 0.15 C Shift Assignments>> CA :: 66.658 CB :: 31.738 CG1 :: 24.262 CG2 :: 23.464 Ave C Shift Values>> C :: 175.69(2.03) CA :: 62.48(3.04) CB :: 32.66(1.91) CG1 :: 21.38(1.53) CG2 :: 21.31(1.76) H Shift Assignments>> H :: 7.231 HA :: 3.327 HB :: 1.961 HG11 :: 0.793 HG12 :: 0.793 HG13 :: 0.793 HG21 :: 0.793 HG22 :: 0.793 HG23 :: 0.793 Ave H Shift Values>> H :: 8.29(0.71) HA :: 4.16(0.57) HB :: 1.99(0.33) HG1 :: 0.84(0.27) HG2 :: 0.83(0.29) N Shift Assignments>> N :: 117.956 Ave N Shift Values>> N :: 121.02(4.96) FLAG polypeptide(L) 1.E56 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.46 E 0.42 K 0.07 M 0.01 Q 0.01 C Shift Assignments>> CA :: 59.052 CB :: 29.002 CG :: 36.855 Ave C Shift Values>> C :: 176.93(2.11) CA :: 57.42(2.19) CB :: 30.07(1.84) CG :: 36.01(1.51) CD :: 181.94(1.85) H Shift Assignments>> H :: 8.303 HA :: 4.514 HB2 :: 1.913 HB3 :: 2.081 HG2 :: 2.248 HG3 :: 2.522 Ave H Shift Values>> H :: 8.34(0.61) HA :: 4.26(0.43) HB2 :: 2.04(0.22) HB3 :: 2.04(0.23) HG2 :: 2.31(0.21) HG3 :: 2.31(0.21) N Shift Assignments>> N :: 123.041 Ave N Shift Values>> N :: 120.68(3.68) FLAG polypeptide(L) 1.E57 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.45 E 0.43 K 0.07 M 0.02 Q 0.01 C Shift Assignments>> CA :: 58.927 CB :: 29.345 CG :: 36.871 Ave C Shift Values>> C :: 176.93(2.11) CA :: 57.42(2.19) CB :: 30.07(1.84) CG :: 36.01(1.51) CD :: 181.94(1.85) H Shift Assignments>> H :: 8.301 HA :: 3.926 HB2 :: 1.974 HB3 :: 2.054 HG2 :: 2.225 HG3 :: 2.417 Ave H Shift Values>> H :: 8.34(0.61) HA :: 4.26(0.43) HB2 :: 2.04(0.22) HB3 :: 2.04(0.23) HG2 :: 2.31(0.21) HG3 :: 2.31(0.21) N Shift Assignments>> N :: 122.531 Ave N Shift Values>> N :: 120.68(3.68) FLAG polypeptide(L) 1.E58 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.33 C 0.33 K 0.13 Q 0.1 M 0.08 C Shift Assignments>> CA :: 55.335 CB :: 29.702 CG :: 35.850 Ave C Shift Values>> C :: 176.93(2.11) CA :: 57.42(2.19) CB :: 30.07(1.84) CG :: 36.01(1.51) CD :: 181.94(1.85) H Shift Assignments>> H :: 7.120 HA :: 4.236 HB2 :: 1.988 HB3 :: 2.361 HG2 :: 2.245 HG3 :: 2.245 Ave H Shift Values>> H :: 8.34(0.61) HA :: 4.26(0.43) HB2 :: 2.04(0.22) HB3 :: 2.04(0.23) HG2 :: 2.31(0.21) HG3 :: 2.31(0.21) N Shift Assignments>> N :: 117.933 Ave N Shift Values>> N :: 120.68(3.68) FLAG polypeptide(L) 1.G59 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.61 L 0.22 C 0.12 D 0.01 Y 0.01 C Shift Assignments>> CA :: 44.622 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 7.665 HA2 :: 3.415 HA3 :: 3.877 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 106.196 Ave N Shift Values>> N :: 109.91(4.29) FLAG polypeptide(L) 1.Y60 Overall: Mistyped Typing: Mistyped SRO: Suspicious C Shifts: Anomalous H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.99 C Shift Assignments>> CA :: 23.478(A) CB :: 39.458 CD1 :: 132.597 CE1 :: 117.699 Ave C Shift Values>> C :: 175.39(1.89) CA :: 58.02(2.64) CB :: 39.16(2.23) CG :: 129.29(1.21) CD1 :: 132.54(1.35) CD2 :: 132.26(1.99) CE1 :: 117.81(2.09) CE2 :: 117.91(2.6) CZ :: 156.37(2.5) H Shift Assignments>> H :: 6.992 HA :: 4.601 HB2 :: 2.174 HB3 :: 3.026 HD1 :: 6.645 HD2 :: 6.645 HE1 :: 6.730 HE2 :: 6.730 Ave H Shift Values>> H :: 8.37(0.75) HA :: 4.63(0.56) HB2 :: 2.91(0.37) HB3 :: 2.91(0.37) HD1 :: 6.87(0.65) HD2 :: 6.86(0.68) HE1 :: 6.64(0.58) HE2 :: 6.63(0.61) HH :: 9.25(1.34) N Shift Assignments>> N :: 121.481 Ave N Shift Values>> N :: 120.79(4.69) SRO Rule Breaks>> (CA > CB : 0.9986) FLAG polypeptide(L) 1.K61 Overall: Mistyped Typing: Mistyped SRO: Suspicious C Shifts: Anomalous H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.99 C Shift Assignments>> CA :: 22.020(A) CB :: 34.751 CG :: 24.636 CD :: 28.734 CE :: 41.968 Ave C Shift Values>> C :: 176.46(2.05) CA :: 56.84(2.25) CB :: 32.83(1.88) CG :: 24.91(1.31) CD :: 28.78(1.39) CE :: 41.78(0.98) H Shift Assignments>> H :: 7.693 HA :: 4.621 HB2 :: 1.531 HB3 :: 1.689 HG2 :: 1.269 HG3 :: 1.336 HD2 :: 1.523 HD3 :: 1.523 HE2 :: 2.829 HE3 :: 2.829 Ave H Shift Values>> H :: 8.22(0.64) HA :: 4.28(0.45) HB2 :: 1.79(0.25) HB3 :: 1.78(0.26) HG2 :: 1.38(0.27) HG3 :: 1.37(0.29) HD2 :: 1.61(0.25) HD3 :: 1.61(0.25) HE2 :: 2.93(0.2) HE3 :: 2.93(0.2) HZ :: 7.52(0.36) N Shift Assignments>> N :: 120.944 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) SRO Rule Breaks>> (CA > CB : 1.0000) (CA > CG : 1.0000) (CA > CD : 0.9995) (CA > CE : 0.9995) FLAG polypeptide(L) 1.A62 Overall: Mistyped Typing: Mistyped SRO: Suspicious C Shifts: Anomalous H Shifts: Suspicious N Shifts: Consistent PRTL>> V 0.94 L 0.02 M 0.02 C Shift Assignments>> CA :: 17.053(A) CB :: 23.988 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.890 HA :: 5.687(S) HB1 :: 1.215 HB2 :: 1.215 HB3 :: 1.215 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 126.578 Ave N Shift Values>> N :: 123.23(3.7) SRO Rule Breaks>> (CA > CB : 0.9995) FLAG polypeptide(L) 1.E63 Overall: Mistyped Typing: Mistyped SRO: Suspicious C Shifts: Anomalous H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.99 C Shift Assignments>> CA :: 21.512(A) CB :: 33.922 CG :: 36.040 Ave C Shift Values>> C :: 176.93(2.11) CA :: 57.42(2.19) CB :: 30.07(1.84) CG :: 36.01(1.51) CD :: 181.94(1.85) H Shift Assignments>> H :: 8.220 HA :: 4.447 HB2 :: 1.820 HB3 :: 1.864 HG2 :: 2.012 HG3 :: 2.071 Ave H Shift Values>> H :: 8.34(0.61) HA :: 4.26(0.43) HB2 :: 2.04(0.22) HB3 :: 2.04(0.23) HG2 :: 2.31(0.21) HG3 :: 2.31(0.21) N Shift Assignments>> N :: 118.431 Ave N Shift Values>> N :: 120.68(3.68) SRO Rule Breaks>> (CA > CB : 1.0000) (CA > CG : 1.0000) FLAG polypeptide(L) 1.V64 Overall: Mistyped Typing: Mistyped SRO: Suspicious C Shifts: Anomalous H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.99 C Shift Assignments>> CA :: 30.416(A) CB :: 31.863 CG1 :: 22.081 CG2 :: 21.434 Ave C Shift Values>> C :: 175.69(2.03) CA :: 62.48(3.04) CB :: 32.66(1.91) CG1 :: 21.38(1.53) CG2 :: 21.31(1.76) H Shift Assignments>> H :: 8.751 HA :: 3.972 HB :: 1.872 HG11 :: 0.794 HG12 :: 0.794 HG13 :: 0.794 HG21 :: 0.859 HG22 :: 0.859 HG23 :: 0.859 Ave H Shift Values>> H :: 8.29(0.71) HA :: 4.16(0.57) HB :: 1.99(0.33) HG1 :: 0.84(0.27) HG2 :: 0.83(0.29) N Shift Assignments>> N :: 126.476 Ave N Shift Values>> N :: 121.02(4.96) SRO Rule Breaks>> (CA > CB : 0.9997) FLAG polypeptide(L) 1.L65 Overall: Mistyped Typing: Mistyped SRO: Suspicious C Shifts: Anomalous H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.99 C Shift Assignments>> CA :: 21.328(A) CB :: 42.557 CG :: 26.664 CD1 :: 23.161 CD2 :: 25.207 Ave C Shift Values>> C :: 176.97(2.09) CA :: 55.65(2.21) CB :: 42.37(1.86) CG :: 26.77(1.25) CD1 :: 24.73(1.71) CD2 :: 24.1(1.78) H Shift Assignments>> H :: 8.629 HA :: 4.409 HB2 :: 1.450 HB3 :: 1.450 HG :: 1.498 HD11 :: 0.736 HD12 :: 0.736 HD13 :: 0.736 HD21 :: 0.734 HD22 :: 0.734 HD23 :: 0.734 Ave H Shift Values>> H :: 8.22(0.65) HA :: 4.32(0.47) HB2 :: 1.63(0.34) HB3 :: 1.57(0.36) HG :: 1.54(0.33) HD1 :: 0.77(0.27) HD2 :: 0.76(0.28) N Shift Assignments>> N :: 132.528 Ave N Shift Values>> N :: 121.98(4.07) SRO Rule Breaks>> (CA > CB : 0.9997) (CA > CG : 0.9996) (CA > CD1 : 0.9996) (CA > CD2 : 0.9996) FLAG polypeptide(L) 1.A66 Overall: Mistyped Typing: Mistyped SRO: Consistent C Shifts: Anomalous H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.99 C Shift Assignments>> CA :: 20.598(A) CB :: 20.321 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 7.817 HA :: 4.031 HB1 :: 1.217 HB2 :: 1.217 HB3 :: 1.217 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 132.521 Ave N Shift Values>> N :: 123.23(3.7) ########################################################################### Overall Results: #Consistent: 57 #Clerical: 0 #Suspicious: 2 #Anomalous: 0 #Mistyped: 7 #Indeterminable: 0 Typing Results: #Consistent: 59 #Suspicious: 0 #Mistyped: 7 #Indeterminable: 0 Shift Relative Order (SRO) Results: #Consistent: 60 #Suspicious: 6 C Shift Results: #Consistent: 215 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 7 H Shift Results: #Consistent: 478 #Duplicate: 0 #Unknown: 0 #Suspicious: 3 #Anomalous: 0 N Shift Results: #Consistent: 63 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.M9 HG2 = 1.251(S), Expected = 2.44, Std = 0.3600, ChiSquare = 9.5732e-04 1.T10 H = 10.544(S), Expected = 8.27, Std = 0.6200, ChiSquare = 2.4470e-04 1.Y60 Typing: Mistyped 1.Y60 CA = 23.478(A), Expected = 58.02, Std = 2.6400, ChiSquare = 4.0599e-39 1.Y60 SRO Rule Break>> CA > CB : 0.998620689655172 1.K61 Typing: Mistyped 1.K61 CA = 22.020(A), Expected = 56.84, Std = 2.2500, ChiSquare = 5.0733e-54 1.K61 SRO Rule Break>> CA > CB : 1 1.K61 SRO Rule Break>> CA > CG : 1 1.K61 SRO Rule Break>> CA > CD : 0.999509563511525 1.K61 SRO Rule Break>> CA > CE : 0.999493414387031 1.A62 Typing: Mistyped 1.A62 CA = 17.053(A), Expected = 53.16, Std = 2.0600, ChiSquare = 8.8107e-69 1.A62 HA = 5.687(S), Expected = 4.26, Std = 0.4200, ChiSquare = 6.7975e-04 1.A62 SRO Rule Break>> CA > CB : 0.999452804377565 1.E63 Typing: Mistyped 1.E63 CA = 21.512(A), Expected = 57.42, Std = 2.1900, ChiSquare = 2.0309e-60 1.E63 SRO Rule Break>> CA > CB : 1 1.E63 SRO Rule Break>> CA > CG : 1 1.V64 Typing: Mistyped 1.V64 CA = 30.416(A), Expected = 62.48, Std = 3.0400, ChiSquare = 5.2240e-26 1.V64 SRO Rule Break>> CA > CB : 0.999680511182109 1.L65 Typing: Mistyped 1.L65 CA = 21.328(A), Expected = 55.65, Std = 2.2100, ChiSquare = 2.1631e-54 1.L65 SRO Rule Break>> CA > CB : 0.999742135121196 1.L65 SRO Rule Break>> CA > CG : 0.99959595959596 1.L65 SRO Rule Break>> CA > CD1 : 0.999638074556641 1.L65 SRO Rule Break>> CA > CD2 : 0.999623210248681 1.A66 Typing: Mistyped 1.A66 CA = 20.598(A), Expected = 53.16, Std = 2.0600, ChiSquare = 2.7931e-56