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 12,432,578 parsed constraints in 9435 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


246710 1685 14 8 882 25 50735 33 2 75 42 18979 2768 2 40 72 57 21 3 43 63250 5 13 3 765 37846 179 9269 59894

angle

11 9





















2




check completeness distance 8111























8111



check stereo assignment distance 8120























8120



check surplus distance 8134























8134



check violation dihedral angle 5353























5353



check violation distance 8128























8128



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

24431 1








9491 2715






12220






4

coordinate alignment tensor
3














3












coordinate ensemble
8850 1



1








23






1


8824

coordinate initial
33














31






2




coupling constant

272




36



20

19




1


10


186

dihedral angle

24710 556 2
213
7737 8


34 2
8




6243
8 1 92


9806

dihedral combo ambi
153




153






















dipolar coupling

3264 28

1
67


1 2 3
4




1124


43


1991

distance disulfide bond ambi 4


















2






2

distance disulfide bond simple 426 2 1
10
100



6







208


1


98

distance general distance ambi 33040 1

1
21858

1









64






11115

distance general distance simple 2840 45

41 5 838 1
5 3 6







1388


16


492

distance hydrogen bond ambi 10669




7042












38






3589

distance hydrogen bond simple 7649 169 1
136 8 752 6

5 4







3743


46


2779

distance NOE ambi 2883 69
3 10
5

62









1397


12


1325

distance NOE simple 18026 455 10 4 297 8 3243 18 2 7 18 50
2





8715 5 5 1 193


4993

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
145




9












72


1


63

distance symmetry simple 10


























10

entry full
37226


















27966





9260

exchange

3






















3




intervector projection angle

1


























1

line-broadening

1






















1




molecular system

14






















2


12

n/a

10










10
















nomenclature mapping

9362









9362

















other

4


















4








peak

376

1

9


13 2

3 70


43



19
169 9 38

planarity

150 16





















2


132

protocol structure calculation
14










2




3








9

pseudocontact shift

17




10




1










6




relaxation

3


















2


1




sequence

23044




8851












10


6


14177

small-angle x-ray scattering

11






















11




stereochemistry chirality
353 228

107
1
















5


12

stereochemistry prochirality
79


65 4 1



1











7


1

stereospecific assignment

14




3



1











10




unknown

427 105

1
19




1






8

1 217
1
74


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

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