NMR Restraints Grid
PDB id (or list)

What is the NMR Restraints Grid?

The NMR Restraints Grid contains the original NMR data as collected for over 2500 protein and nucleic acid structures with corresponding PDB entries. In addition to the original restraints, most of the distance, dihedral angle and RDC restraint data (>85%) were parsed, and those in over 500 entries were converted and filtered. The converted and filtered data sets constitute the DOCR and FRED databases respectively as described in these references.

For tips on using this interface and how to link to it, check the howto. A block is a section of data of similar type such as hydrogen bond distance restraints or RDCs.

BMRB id (or list)
Stage
Hide the grouped block counts for the software formats if there are less blocks than:

There are 6,984,147 parsed constraints in 5384 entries

Result table

Type Subtype Subsubtype Total AMBER DISCOVER DYANA/DIANA MR format n/a STAR unknown Wattos XML XPLOR/CNS
Total


144422 634 811 29603 10832 2755 37268 409 21868 5374 34561

angle

9 7




2



check completeness distance 4723






4723


check stereo assignment distance 4757






4757


check surplus distance 4742






4742


check violation dihedral angle 2908






2908


check violation distance 4738






4738


chemical shift
format 1 3



3





chemical shift
format 3 26



26





chemical shift

183



4 19 32

104

chemical shift anisotropy

9





1

8

chemical shift difference

5





5



comment

16172 1

5373 2706 8088


4

coordinate alignment tensor
1










coordinate ensemble
5381

1





5372

coordinate initial
11










coupling constant

195

21 20
1 6

134

dihedral angle

13789 239 196 4376 34 2 3487 64

5368

dipolar coupling

1280 7 1 25 2 3 431 21

789

distance disulfide bond ambi 4




2


2

distance disulfide bond simple 288 2 10 53 6
139 1

76

distance general distance ambi 19642 1 1 13054

15


6571

distance general distance simple 1541 10 41 408 6
754 12

300

distance hydrogen bond ambi 6043

3980

25


2038

distance hydrogen bond simple 4323 59 124 353 4
2119 34

1610

distance NOE ambi 1501 40 10 3

730 11

689

distance NOE simple 10944 165 279 1921 50
5301 135

3021

distance NOE build-up simple 9








9

distance NOE not seen ambi 4




2


2

distance NOE not seen simple 16




7


7

distance symmetry simple 9








9

entry full
21502




16130

5372

exchange

3





3



intervector projection angle

1








1

line-broadening

1





1



molecular system

13





2

11

n/a

7



7





nomenclature mapping

5333


5333






other

4




4




peak

187

10 2

46
2 32

planarity

66








66

protocol structure calculation
13



2



8

pseudocontact shift

13

10
1
2



relaxation

2




2




sequence

13703

5381

9 5

8308

small-angle x-ray scattering

5





5



stereochemistry chirality
209 100 98



2

9

stereochemistry prochirality
57
50
1

1

1

stereospecific assignment

10

2 1

7



unknown

37 3 1 5
1 3 11

12

Please acknowledge these references in publications where the data from this site have been utilized.

Contact the webmaster for help, if required. Saturday, November 7, 2009 11:34:42 AM CST (wattos1)