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 12,298,582 parsed constraints in 9299 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


243683 1650 14 8 882 25 50149 33 2 74 42 18707 2768 2 40 72 55 21 3 43 62481 5 13 3 727 37357 175 9139 59193

angle

11 9





















2




check completeness distance 8007























8007



check stereo assignment distance 8016























8016



check surplus distance 8030























8030



check violation dihedral angle 5280























5280



check violation distance 8024























8024



chemical shift
format 1 3










3
















chemical shift
format 3 26










26
















chemical shift

262










5
6 2
21

37


49
9
133

chemical shift anisotropy

12






















1


11

chemical shift difference

6






















6




comment

24159 1








9355 2715






12084






4

coordinate alignment tensor
3














3












coordinate ensemble
8718 1



1








21






1


8694

coordinate initial
33














31






2




coupling constant

272




36



20

19




1


10


186

dihedral angle

24403 549 2
213
7633 8


34 2
8




6166
8 1 92


9687

dihedral combo ambi
153




153






















dipolar coupling

3246 28

1
64


1 2 3
4




1118


43


1982

distance disulfide bond ambi 4


















2






2

distance disulfide bond simple 426 2 1
10
100



6







208


1


98

distance general distance ambi 32683 1

1
21620

1









64






10996

distance general distance simple 2834 45

41 5 836 1
5 3 6







1385


16


491

distance hydrogen bond ambi 10582




6984












38






3560

distance hydrogen bond simple 7585 165 1
136 8 748 6

5 4







3713


46


2753

distance NOE ambi 2850 69
3 10
5

61









1381


12


1309

distance NOE simple 17807 442 10 4 297 8 3200 18 2 7 18 50
2





8612 5 5 1 193


4933

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
141




9












70


1


61

distance symmetry simple 10


























10

entry full
36700


















27570





9130

exchange

3






















3




intervector projection angle

1


























1

line-broadening

1






















1




molecular system

14






















2


12

n/a

10










10
















nomenclature mapping

9226









9226

















other

4


















4








peak

372

1

9


13 2

3 70


43



19
165 9 38

planarity

149 15





















2


132

protocol structure calculation
14










2




3








9

pseudocontact shift

17




10




1










6




relaxation

3


















2


1




sequence

22720




8717












10


6


13987

small-angle x-ray scattering

11






















11




stereochemistry chirality
348 223

107
1
















5


12

stereochemistry prochirality
79


65 4 1



1











7


1

stereospecific assignment

14




3



1











10




unknown

384 100

1
19




1






8

1 179
1
74


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

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