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 12,576,745 parsed constraints in 9580 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


249949 1736 14 8 885 25 51345 33 2 76 42 19270 2768 2 40 72 57 21 3 43 64098 5 13 3 794 38321 179 9410 60684

angle

11 9





















2




check completeness distance 8212























8212



check stereo assignment distance 8221























8221



check surplus distance 8235























8235



check violation dihedral angle 5424























5424



check violation distance 8229























8229



chemical shift
format 1 3










3
















chemical shift
format 3 26










26
















chemical shift

264










5
6 2
21

39


49
9
133

chemical shift anisotropy

12






















1


11

chemical shift difference

6






















6




comment

24723 1








9637 2715






12366






4

coordinate alignment tensor
3














3












coordinate ensemble
8994 1



1








23






1


8968

coordinate initial
33














31






2




coupling constant

272




36



20

19




1


10


186

dihedral angle

25042 575 2
214
7837 8


34 2
8




6327
8 1 92


9934

dihedral combo ambi
153




153






















dipolar coupling

3298 28

1
67


1 2 3
4




1136


43


2013

distance disulfide bond ambi 4


















2






2

distance disulfide bond simple 426 2 1
10
100



6







208


1


98

distance general distance ambi 33398 1

1
22096

1









65






11234

distance general distance simple 2854 45

41 5 841 1
5 3 6







1395


16


496

distance hydrogen bond ambi 10769




7106












40






3623

distance hydrogen bond simple 7730 171 1
136 8 761 6

5 4







3782


47


2809

distance NOE ambi 2920 69
3 10
5

63









1415


12


1343

distance NOE simple 18269 474 10 4 298 8 3292 18 2 7 18 50
2





8823 5 5 1 198


5054

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
147




9












73


1


64

distance symmetry simple 10


























10

entry full
37794


















28393





9401

exchange

3






















3




intervector projection angle

1


























1

line-broadening

1






















1




molecular system

14






















2


12

n/a

10










10
















nomenclature mapping

9507









9507

















other

4


















4








peak

379

1

11


13 2

3 70


43 1


19
169 9 38

planarity

159 22





















2


135

protocol structure calculation
14










2




3








9

pseudocontact shift

17




10




1










6




relaxation

3


















2


1




sequence

23411




8996












10


6


14399

small-angle x-ray scattering

11






















11




stereochemistry chirality
358 233

107
1
















5


12

stereochemistry prochirality
80


66 4 1



1











7


1

stereospecific assignment

14




3



1











10




unknown

454 105

1
19




1






8

1 240
1
78


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

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