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 7,032,784 parsed constraints in 5414 entries

Result table

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


145251 634 811 29783 10892 2755 37469 410 22012 5404 34774

angle

9 7




2



check completeness distance 4754






4754


check stereo assignment distance 4788






4788


check surplus distance 4773






4773


check violation dihedral angle 2928






2928


check violation distance 4769






4769


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

16232 1

5403 2706 8118


4

coordinate alignment tensor
1










coordinate ensemble
5411

1





5402

coordinate initial
11










coupling constant

195

21 20
1 6

134

dihedral angle

13873 239 196 4402 34 2 3509 64

5404

dipolar coupling

1298 7 1 25 2 3 437 21

801

distance disulfide bond ambi 4




2


2

distance disulfide bond simple 296 2 10 57 6
143 1

76

distance general distance ambi 19768 1 1 13138

15


6613

distance general distance simple 1549 10 41 411 6
758 12

301

distance hydrogen bond ambi 6073

4000

25


2048

distance hydrogen bond simple 4343 59 124 354 4
2129 34

1619

distance NOE ambi 1507 40 10 3

734 11

691

distance NOE simple 11005 165 279 1933 50
5332 135

3039

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
21622




16220

5402

exchange

3





3



intervector projection angle

1








1

line-broadening

1





1



molecular system

13





2

11

n/a

7



7





nomenclature mapping

5363


5363






other

4




4




peak

189

10 2

47
2 33

planarity

67








67

protocol structure calculation
13



2



8

pseudocontact shift

13

10
1
2



relaxation

2




2




sequence

13784

5411

9 5

8359

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. Monday, November 23, 2009 5:19:07 AM CST (wattos1)