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 11,979,650 parsed constraints in 8994 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


236204 1571 14 8 875 25 48612 33 2 74 42 18095 2767 2 40 72 52 21 3 43 60606 5 13 3 692 36157 173 8845 57359

angle

11 9





















2




check completeness distance 7753























7753



check stereo assignment distance 7762























7762



check surplus distance 7776























7776



check violation dihedral angle 5096























5096



check violation distance 7770























7770



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

23547 1








9049 2715






11778






4

coordinate alignment tensor
3














3












coordinate ensemble
8421 1



1








18






1


8400

coordinate initial
33














31






2




coupling constant

270




36



20

19




1


10


184

dihedral angle

23588 526 2
211
7369 8


34 2
8




5961
8 1 91


9367

dihedral combo ambi
153




153






















dipolar coupling

3164 27

1
63


1 2 3
4




1090


43


1930

distance disulfide bond ambi 4


















2






2

distance disulfide bond simple 426 2 1
10
100



6







208


1


98

distance general distance ambi 31758 1

1
21002

1









65






10688

distance general distance simple 2781 45

41 5 818 1
5 3 6







1359


16


482

distance hydrogen bond ambi 10275




6786












33






3456

distance hydrogen bond simple 7368 154 1
134 8 719 6

5 4







3610


46


2681

distance NOE ambi 2716 69
3 10
5

61









1314


12


1242

distance NOE simple 17305 418 10 4 295 8 3093 18 2 7 18 50
2





8375 5 5 1 190


4804

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
35519


















26681





8838

exchange

3






















3




intervector projection angle

1


























1

line-broadening

1






















1




molecular system

14






















2


12

n/a

9










9
















nomenclature mapping

8920









8920

















other

4


















4








peak

367

1

9


13 2

3 70


43



18
163 7 38

planarity

140 9





















2


129

protocol structure calculation
14










2




3








9

pseudocontact shift

17




10




1










6




relaxation

3


















2


1




sequence

21954




8418












10


6


13520

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

343 91

1
18




1






8

1 150
1
72


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

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