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 13,671,280 parsed constraints in 10628 entries

Result table

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


274312 2022 904 56029 21366 2768 70294 916 41944 186 10445 66945

angle

11 9




2




check completeness distance 8981






8981



check stereo assignment distance 8989






8989



check surplus distance 9004






9004



check violation dihedral angle 5972






5972



check violation distance 8998






8998



chemical shift
format 1 3



3






chemical shift
format 3 26



26






chemical shift

277



5 45 49
14
135

chemical shift anisotropy

12





1


11

chemical shift difference

6





6




comment

26821 1

10687 2715 13414



4

coordinate alignment tensor
3











coordinate ensemble
10037 4
1


1


10006

coordinate initial
48





2




coupling constant

281

38 20
1 10


193

dihedral angle

27467 652 218 8584 34 2 6935 99


10916

dihedral combo ambi
153

153








dipolar coupling

3504 28 1 83 2 3 1211 43


2128

distance disulfide bond ambi 4




2



2

distance disulfide bond simple 426 2 10 100 6
208 1


98

distance general distance ambi 36023 1 1 23840

71



12109

distance general distance simple 3009 47 41 893 6
1472 16


520

distance hydrogen bond ambi 11786

7780

43



3963

distance hydrogen bond simple 8507 218 140 849 4
4145 50


3081

distance NOE ambi 3298 69 10 5

1595 14


1524

distance NOE simple 19820 570 303 3603 50
9526 224


5462

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
161

12

80 1


68

distance symmetry simple 10









10

entry full
41946




31510


10436

exchange

3





3




intervector projection angle

1









1

line-broadening

1





1




molecular system

14





2


12

n/a

10



10






nomenclature mapping

10553


10553







other

6




6





peak

385

13 2
2 20
171 9 38

planarity

212 36




3


173

protocol structure calculation
14



2




9

pseudocontact shift

17

10
1
6




relaxation

3




2 1




sequence

26423

10040

10 6


16367

small-angle x-ray scattering

11





11




stereochemistry chirality
403 274 111 1


5


12

stereochemistry prochirality
82
68 1 1

7


1

stereospecific assignment

14

3 1

10




unknown

550 111 1 20
1 8 322
1
85


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

Contact the webmaster for help, if required. Monday, April 19, 2021 3:45:11 PM GMT (wattos1)