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 11,873,022 parsed constraints in 8913 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


234229 1546 14 8 875 25 48196 33 2 74 42 17932 2767 2 40 72 52 21 3 43 60110 5 13 3 677 35862 165 8764 56883

angle

11 9





















2




check completeness distance 7691























7691



check stereo assignment distance 7700























7700



check surplus distance 7714























7714



check violation dihedral angle 5049























5049



check violation distance 7708























7708



chemical shift
format 1 3










3
















chemical shift
format 3 26










26
















chemical shift

254










5
6 2
21

33


47
9
131

chemical shift anisotropy

12






















1


11

chemical shift difference

6






















6




comment

23383 1








8967 2715






11696






4

coordinate alignment tensor
3














3












coordinate ensemble
8341 1



1








18






1


8320

coordinate initial
33














31






2




coupling constant

268




36



20

19




1


10


182

dihedral angle

23377 518 2
211
7296 8


34 2
8




5910
8 1 91


9288

dihedral combo ambi
153




153






















dipolar coupling

3142 27

1
62


1 2 3
4




1082


43


1917

distance disulfide bond ambi 4


















2






2

distance disulfide bond simple 426 2 1
10
100



6







208


1


98

distance general distance ambi 31518 1

1
20842

1









65






10608

distance general distance simple 2775 45

41 5 815 1
5 3 6







1356


16


482

distance hydrogen bond ambi 10195




6734












32






3429

distance hydrogen bond simple 7309 150 1
134 8 707 6

5 4







3582


46


2666

distance NOE ambi 2688 69
3 10
5

61









1300


12


1228

distance NOE simple 17163 410 10 4 295 8 3061 18 2 7 18 50
2





8308 5 5 1 190


4769

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
127




6












63


1


57

distance symmetry simple 10


























10

entry full
35198


















26440





8758

exchange

3






















3




intervector projection angle

1


























1

line-broadening

1






















1




molecular system

14






















2


12

n/a

9










9
















nomenclature mapping

8839









8839

















other

4


















4








peak

358

1

9


13 2

3 70


43



18
155 6 38

planarity

140 9





















2


129

protocol structure calculation
14










2




3








9

pseudocontact shift

14




10




1










3




relaxation

3


















2


1




sequence

21743




8337












10


6


13390

small-angle x-ray scattering

11






















11




stereochemistry chirality
340 215

107
1
















5


12

stereochemistry prochirality
78


64 4 1



1











7


1

stereospecific assignment

14




3



1











10




unknown

329 89

1
17




1






8

1 139
1
72


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

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