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 12,399,703 parsed constraints in 9391 entries

Result table

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


245768 1682 882 50559 18891 2768 63008 749 37685 179 9226 59681

angle

11 9




2




check completeness distance 8076






8076



check stereo assignment distance 8085






8085



check surplus distance 8099






8099



check violation dihedral angle 5332






5332



check violation distance 8093






8093



chemical shift
format 1 3



3






chemical shift
format 3 26



26






chemical shift

262



5 37 49
9
133

chemical shift anisotropy

12





1


11

chemical shift difference

6





6




comment

24343 1

9447 2715 12176



4

coordinate alignment tensor
3











coordinate ensemble
8807 1
1


1


8781

coordinate initial
33





2




coupling constant

272

36 20
1 10


186

dihedral angle

24625 555 213 7705 34 2 6222 92


9775

dihedral combo ambi
153

153








dipolar coupling

3258 28 1 67 2 3 1122 43


1987

distance disulfide bond ambi 4




2



2

distance disulfide bond simple 426 2 10 100 6
208 1


98

distance general distance ambi 32929 1 1 21784

64



11078

distance general distance simple 2838 45 41 838 6
1387 16


491

distance hydrogen bond ambi 10648

7028

38



3582

distance hydrogen bond simple 7635 169 136 751 4
3736 46


2773

distance NOE ambi 2875 69 10 5

1393 12


1321

distance NOE simple 17958 453 297 3231 50
8682 193


4972

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
145

9

72 1


63

distance symmetry simple 10









10

entry full
37053




27836


9217

exchange

3





3




intervector projection angle

1









1

line-broadening

1





1




molecular system

14





2


12

n/a

10



10






nomenclature mapping

9318


9318







other

4




4





peak

376

9 2

19
169 9 38

planarity

150 16




2


132

protocol structure calculation
14



2




9

pseudocontact shift

17

10
1
6




relaxation

3




2 1




sequence

22942

8808

10 6


14118

small-angle x-ray scattering

11





11




stereochemistry chirality
353 228 107 1


5


12

stereochemistry prochirality
79
65 1 1

7


1

stereospecific assignment

14

3 1

10




unknown

411 105 1 19
1 8 201
1
74


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

Contact the webmaster for help, if required. Monday, December 18, 2017 2:50:13 AM CST (wattos1)