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 7,185,940 parsed constraints in 5524 entries

Result table

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


148256 662 812 30397 11114 2756 38203 415 22494 5515 35569

angle

9 7




2



check completeness distance 4856






4856


check stereo assignment distance 4890






4890


check surplus distance 4875






4875


check violation dihedral angle 3002






3002


check violation distance 4871






4871


chemical shift
format 1 3



3





chemical shift
format 3 26



26





chemical shift

188



4 19 32

109

chemical shift anisotropy

9





1

8

chemical shift difference

5





5



comment

16456 1

5514 2707 8230


4

coordinate alignment tensor
1










coordinate ensemble
5523

1





5513

coordinate initial
15










coupling constant

198

21 20
1 6

137

dihedral angle

14187 250 196 4490 34 2 3587 64

5541

dipolar coupling

1353 9 1 27 2 3 458 21

831

distance disulfide bond ambi 4




2


2

distance disulfide bond simple 318 2 10 62 6
154 1

82

distance general distance ambi 20187 1 1 13417

15


6753

distance general distance simple 1583 10 41 414 6
775 12

315

distance hydrogen bond ambi 6210

4091

25


2094

distance hydrogen bond simple 4438 60 124 365 4
2176 34

1655

distance NOE ambi 1538 44 10 3

746 11

703

distance NOE simple 11217 175 280 1957 50
5436 135

3112

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
22065




16552

5513

exchange

3





3



intervector projection angle

1








1

line-broadening

1





1



molecular system

13





2

11

n/a

7



7





nomenclature mapping

5474


5474






other

4




4




peak

192

9 2

47
2 33

planarity

74





2

72

protocol structure calculation
13



2



8

pseudocontact shift

13

10
1
2



relaxation

2




2




sequence

14070

5522

9 5

8534

small-angle x-ray scattering

5





5



stereochemistry chirality
211 102 98



2

9

stereochemistry prochirality
57
50
1

1

1

stereospecific assignment

13

2 1

10



unknown

38 1 1 6
1 3 11

14

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

Contact the webmaster for help, if required. Tuesday, February 9, 2010 8:13:26 PM CST (wattos1)