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 12,251,610 parsed constraints in 9246 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


242472 1640 14 8 882 25 49905 33 2 74 42 18601 2768 2 40 72 54 21 3 43 62168 5 13 3 720 37157 175 9089 58913

angle

11 9





















2




check completeness distance 7965























7965



check stereo assignment distance 7974























7974



check surplus distance 7988























7988



check violation dihedral angle 5248























5248



check violation distance 7982























7982



chemical shift
format 1 3










3
















chemical shift
format 3 26










26
















chemical shift

262










5
6 2
21

37


49
9
133

chemical shift anisotropy

12






















1


11

chemical shift difference

6






















6




comment

24053 1








9302 2715






12031






4

coordinate alignment tensor
3














3












coordinate ensemble
8668 1



1








20






1


8645

coordinate initial
33














31






2




coupling constant

272




36



20

19




1


10


186

dihedral angle

24262 546 2
213
7587 8


34 2
8




6129
8 1 92


9632

dihedral combo ambi
153




153






















dipolar coupling

3238 27

1
64


1 2 3
4




1115


43


1978

distance disulfide bond ambi 4


















2






2

distance disulfide bond simple 426 2 1
10
100



6







208


1


98

distance general distance ambi 32533 1

1
21520

1









64






10946

distance general distance simple 2819 45

41 5 831 1
5 3 6







1378


16


488

distance hydrogen bond ambi 10553




6966












37






3550

distance hydrogen bond simple 7561 163 1
136 8 744 6

5 4







3702


46


2746

distance NOE ambi 2836 69
3 10
5

61









1374


12


1302

distance NOE simple 17718 439 10 4 297 8 3178 18 2 7 18 50
2





8569 5 5 1 193


4912

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
141




9












70


1


61

distance symmetry simple 10


























10

entry full
36500


















27419





9081

exchange

3






















3




intervector projection angle

1


























1

line-broadening

1






















1




molecular system

14






















2


12

n/a

10










10
















nomenclature mapping

9173









9173

















other

4


















4








peak

371

1

9


13 2

3 70


43



19
165 8 38

planarity

149 15





















2


132

protocol structure calculation
14










2




3








9

pseudocontact shift

17




10




1










6




relaxation

3


















2


1




sequence

22597




8668












10


6


13913

small-angle x-ray scattering

11






















11




stereochemistry chirality
347 222

107
1
















5


12

stereochemistry prochirality
79


65 4 1



1











7


1

stereospecific assignment

14




3



1











10




unknown

377 100

1
19




1






8

1 172
1
74


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

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