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 11,001,387 parsed constraints in 8242 entries

Result table

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


217352 1395 855 44787 16537 2767 55853 550 33360 143 8110 52556

angle

11 9




2




check completeness distance 7166






7166



check stereo assignment distance 7174






7174



check surplus distance 7188






7188



check violation dihedral angle 4650






4650



check violation distance 7182






7182



chemical shift
format 1 3



3






chemical shift
format 3 26



26






chemical shift

246



5 32 44
8
128

chemical shift anisotropy

12





1


11

chemical shift difference

6





6




comment

21929 1

8240 2715 10969



4

coordinate alignment tensor
3











coordinate ensemble
7686

1


1


7669

coordinate initial
33





2




coupling constant

261

35 20
1 9


177

dihedral angle

21555 466 206 6736 34 2 5449 75


8560

dihedral combo ambi
154

154








dipolar coupling

2978 27 1 56 2 3 1026 33


1825

distance disulfide bond ambi 4




2



2

distance disulfide bond simple 426 2 10 100 6
208 1


98

distance general distance ambi 29508 1 1 19518

47



9940

distance general distance simple 2637 45 41 772 6
1288 15


457

distance hydrogen bond ambi 9422

6220

31



3171

distance hydrogen bond simple 6710 134 131 627 4
3292 43


2459

distance NOE ambi 2448 69 10 4

1183 12


1114

distance NOE simple 16024 361 291 2831 50
7777 162


4473

distance NOE build-up simple 9









9

distance NOE not seen ambi 4




2



2

distance NOE not seen simple 14




6



6

distance PRE
109

6

54 1


48

distance symmetry simple 10









10

entry full
32568




24463


8105

exchange

3





3




intervector projection angle

1









1

line-broadening

1





1




molecular system

14





2


12

n/a

9



9






nomenclature mapping

8171


8171







other

4




4





peak

336

9 2

18
134 5 38

planarity

128 8




2


118

protocol structure calculation
14



2




9

pseudocontact shift

13

10
1
2




relaxation

3




2 1




sequence

19834

7686

10 6


12132

small-angle x-ray scattering

11





11




stereochemistry chirality
320 199 103 1


5


12

stereochemistry prochirality
74
60 1 1

7


1

stereospecific assignment

15

4 1

10




unknown

245 73 1 16
1 7 75
1
70


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

Contact the webmaster for help, if required. Sunday, April 26, 2015 7:59:51 AM CDT (wattos1)