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 12,021,280 parsed constraints in 9036 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


237284 1571 14 8 875 25 48867 33 2 74 42 18179 2767 2 40 72 53 21 3 43 60873 5 13 3 693 36337 174 8886 57609

angle

11 9





















2




check completeness distance 7792























7792



check stereo assignment distance 7801























7801



check surplus distance 7815























7815



check violation dihedral angle 5120























5120



check violation distance 7809























7809



chemical shift
format 1 3










3
















chemical shift
format 3 26










26
















chemical shift

256










5
6 2
21

33


48
9
132

chemical shift anisotropy

12






















1


11

chemical shift difference

6






















6




comment

23631 1








9091 2715






11820






4

coordinate alignment tensor
3














3












coordinate ensemble
8463 1



1








19






1


8441

coordinate initial
33














31






2




coupling constant

270




36



20

19




1


10


184

dihedral angle

23688 526 2
211
7406 8


34 2
8




5987
8 1 91


9404

dihedral combo ambi
153




153






















dipolar coupling

3170 27

1
64


1 2 3
4




1092


43


1933

distance disulfide bond ambi 4


















2






2

distance disulfide bond simple 426 2 1
10
100



6







208


1


98

distance general distance ambi 31905 1

1
21100

1









65






10737

distance general distance simple 2793 45

41 5 822 1
5 3 6







1365


16


484

distance hydrogen bond ambi 10341




6830












33






3478

distance hydrogen bond simple 7412 154 1
134 8 727 6

5 4







3632


46


2695

distance NOE ambi 2728 69
3 10
5

61









1320


12


1248

distance NOE simple 17383 418 10 4 295 8 3115 18 2 7 18 50
2





8414 5 5 1 190


4821

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
129




7












64


1


57

distance symmetry simple 10


























10

entry full
35684


















26805





8879

exchange

3






















3




intervector projection angle

1


























1

line-broadening

1






















1




molecular system

14






















2


12

n/a

9










9
















nomenclature mapping

8962









8962

















other

4


















4








peak

368

1

9


13 2

3 70


43



18
164 7 38

planarity

141 9





















2


130

protocol structure calculation
14










2




3








9

pseudocontact shift

17




10




1










6




relaxation

3


















2


1




sequence

22053




8459












10


6


13578

small-angle x-ray scattering

11






















11




stereochemistry chirality
343 218

107
1
















5


12

stereochemistry prochirality
78


64 4 1



1











7


1

stereospecific assignment

14




3



1











10




unknown

344 91

1
18




1






8

1 151
1
72


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

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