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 11,155,713 parsed constraints in 8358 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


220296 1422 14 8 855 25 45336 33 2 70 42 16808 2767 2 40 72 52 21 3 43 56608 5 13 3 599 33736 146 8216 53355

angle

11 9





















2




check completeness distance 7245























7245



check stereo assignment distance 7253























7253



check surplus distance 7267























7267



check violation dihedral angle 4710























4710



check violation distance 7261























7261



chemical shift
format 1 3










3
















chemical shift
format 3 26










26
















chemical shift

247










5
6 2
21

32


44
9
128

chemical shift anisotropy

12






















1


11

chemical shift difference

6






















6




comment

22241 1








8396 2715






11125






4

coordinate alignment tensor
3














3












coordinate ensemble
7797 1



1








18






1


7776

coordinate initial
33














31






2




coupling constant

262




35



20

19




1


9


178

dihedral angle

21857 477 2
206
6823 8


34 2
8




5525
8 1 88


8675

dihedral combo ambi
153




153






















dipolar coupling

3015 27

1
58


1 2 3
4




1037


42


1840

distance disulfide bond ambi 4


















2






2

distance disulfide bond simple 426 2 1
10
100



6







208


1


98

distance general distance ambi 29833 1

1
19732

1









50






10048

distance general distance simple 2659 45

41 5 778 1
4 3 6







1299


15


462

distance hydrogen bond ambi 9562




6312












32






3218

distance hydrogen bond simple 6811 137 1
131 8 637 6

5 4







3341


43


2498

distance NOE ambi 2499 69
3 10
4

58









1206


12


1137

distance NOE simple 16252 371 10 4 291 8 2864 18 2 7 18 50
2





7874 5 5 1 185


4537

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
109




6












54


1


48

distance symmetry simple 10


























10

entry full
33002


















24791





8211

exchange

3






















3




intervector projection angle

1


























1

line-broadening

1






















1




molecular system

14






















2


12

n/a

9










9
















nomenclature mapping

8286









8286

















other

4


















4








peak

338

1

9


13 2

3 70


43



18
136 5 38

planarity

128 8





















2


118

protocol structure calculation
14










2




3








9

pseudocontact shift

13




10




1










2




relaxation

3


















2


1




sequence

20216




7793












10


6


12407

small-angle x-ray scattering

11






















11




stereochemistry chirality
322 201

103
1
















5


12

stereochemistry prochirality
74


60 4 1



1











7


1

stereospecific assignment

14




3



1











10




unknown

249 73

1
16




1






7

1 79
1
70


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

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