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 11,051,812 parsed constraints in 8268 entries

Result table

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


218013 1407 855 44933 16589 2767 56019 550 33457 143 8136 52715

angle

11 9




2




check completeness distance 7187






7187



check stereo assignment distance 7195






7195



check surplus distance 7209






7209



check violation dihedral angle 4663






4663



check violation distance 7203






7203



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

21983 1

8267 2715 10996



4

coordinate alignment tensor
3











coordinate ensemble
7715

1


1


7695

coordinate initial
33





2




coupling constant

261

35 20
1 9


177

dihedral angle

21612 472 206 6752 34 2 5463 75


8581

dihedral combo ambi
154

154








dipolar coupling

2988 27 1 56 2 3 1030 33


1831

distance disulfide bond ambi 4




2



2

distance disulfide bond simple 426 2 10 100 6
208 1


98

distance general distance ambi 29587 1 1 19570

48



9966

distance general distance simple 2645 45 41 776 6
1292 15


457

distance hydrogen bond ambi 9467

6250

31



3186

distance hydrogen bond simple 6738 134 131 633 4
3306 43


2467

distance NOE ambi 2452 69 10 4

1185 12


1116

distance NOE simple 16074 367 291 2843 50
7799 162


4483

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
32672




24541


8131

exchange

3





3




intervector projection angle

1









1

line-broadening

1





1




molecular system

14





2


12

n/a

9



9






nomenclature mapping

8196


8196







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

19905

7712

10 6


12177

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, May 24, 2015 3:53:58 AM CDT (wattos1)