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 AQUA ARIA DISCOVER DSPACE DYANA/DIANA EMBOSS GROMOS HADDOCK MARDIGRAS/CORMA MR format n/a NMRCOMPASS NMRPipe NMRView PDB PIPP shell SPARKY STAR SYBYL TINKER TRIPOS unknown Wattos XEASY XML XPLOR/CNS
Total


274312 2022 14 8 904 25 56029 33 2 93 42 21366 2768 2 40 72 74 21 3 43 70294 5 13 3 916 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
6 2
21

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














3












coordinate ensemble
10037 4



1








25






1


10006

coordinate initial
48














46






2




coupling constant

281




38



20

19




1


10


193

dihedral angle

27467 652 2
218
8584 8


34 2
8




6935
8 1 99


10916

dihedral combo ambi
153




153






















dipolar coupling

3504 28

1
83


1 2 3
4




1211


43


2128

distance disulfide bond ambi 4


















2






2

distance disulfide bond simple 426 2 1
10
100



6







208


1


98

distance general distance ambi 36023 1

1
23840

1









71






12109

distance general distance simple 3009 47

41 5 893 1
5 3 6







1472


16


520

distance hydrogen bond ambi 11786




7780












43






3963

distance hydrogen bond simple 8507 218 1
140 8 849 6

5 4







4145


50


3081

distance NOE ambi 3298 69
3 10
5

78









1595


14


1524

distance NOE simple 19820 570 10 4 303 8 3603 18 2 9 18 50
2





9526 5 5 1 224


5462

distance NOE build-up simple 9


























9

distance NOE not seen ambi 4


















2






2

distance NOE not seen simple 14








2








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

1

13


13 2

3 70


43 2


20
171 9 38

planarity

212 36





















3


173

protocol structure calculation
14










2




3








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 4 1



1











7


1

stereospecific assignment

14




3



1











10




unknown

550 111

1
20




1






8

1 322
1
85

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

Contact the webmaster for help, if required. Friday, April 26, 2024 6:27:37 PM GMT (wattos1)