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 11,461,858 parsed constraints in 8573 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


225618 1438 14 8 875 25 46445 33 2 72 42 17239 2767 2 40 72 52 21 3 43 57959 5 13 3 621 34599 149 8427 54649

angle

11 9





















2




check completeness distance 7429























7429



check stereo assignment distance 7438























7438



check surplus distance 7452























7452



check violation dihedral angle 4834























4834



check violation distance 7446























7446



chemical shift
format 1 3










3
















chemical shift
format 3 26










26
















chemical shift

251










5
6 2
21

32


46
9
130

chemical shift anisotropy

12






















1


11

chemical shift difference

6






















6




comment

22677 1








8614 2715






11343






4

coordinate alignment tensor
3














3












coordinate ensemble
8004 1



1








18






1


7983

coordinate initial
33














31






2




coupling constant

266




36



20

19




1


10


180

dihedral angle

22402 481 2
211
6998 8


34 2
8




5666
8 1 89


8894

dihedral combo ambi
153




153






















dipolar coupling

3070 27

1
60


1 2 3
4




1057


42


1873

distance disulfide bond ambi 4


















2






2

distance disulfide bond simple 426 2 1
10
100



6







208


1


98

distance general distance ambi 30492 1

1
20166

1









57






10266

distance general distance simple 2715 45

41 5 796 1
5 3 6







1326


16


471

distance hydrogen bond ambi 9796




6468












32






3296

distance hydrogen bond simple 7004 139 1
134 8 662 6

5 4







3436


44


2565

distance NOE ambi 2554 69
3 10
5

59









1233


12


1163

distance NOE simple 16615 376 10 4 295 8 2954 18 2 7 18 50
2





8052 5 5 1 187


4621

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
113




6












56


1


50

distance symmetry simple 10


























10

entry full
33847


















25426





8421

exchange

3






















3




intervector projection angle

1


























1

line-broadening

1






















1




molecular system

14






















2


12

n/a

9










9
















nomenclature mapping

8499









8499

















other

4


















4








peak

342

1

9


13 2

3 70


43



18
139 6 38

planarity

133 9





















2


122

protocol structure calculation
14










2




3








9

pseudocontact shift

14




10




1










3




relaxation

3


















2


1




sequence

20764




8000












10


6


12748

small-angle x-ray scattering

11






















11




stereochemistry chirality
327 202

107
1
















5


12

stereochemistry prochirality
78


64 4 1



1











7


1

stereospecific assignment

14




3



1











10




unknown

268 76

1
16




1






8

1 92
1
72


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

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