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 10,798,196 parsed constraints in 8018 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


212048 1273 14 8 832 25 43793 33 2 55 42 16086 2767 2 40 72 49 21 3 43 54526 5 13 3 536 32591 133 7892 51189

angle

11 9





















2




check completeness distance 7003























7003



check stereo assignment distance 7011























7011



check surplus distance 7025























7025



check violation dihedral angle 4533























4533



check violation distance 7019























7019



chemical shift
format 1 3










3
















chemical shift
format 3 26










26
















chemical shift

238










5
6 2
21

29


44
5
126

chemical shift anisotropy

12






















1


11

chemical shift difference

6






















6




comment

21473 1








8012 2715






10741






4

coordinate alignment tensor
3














3












coordinate ensemble
7467




1








15






1


7450

coordinate initial
33














31






2




coupling constant

256




35



20

19




1


9


172

dihedral angle

21014 439 2
201
6565 8


34 2
8




5317
8 1 75


8354

dihedral combo ambi
154




154






















dipolar coupling

2927 27

1
52


1 2 3
4




1008


33


1796

distance disulfide bond ambi 4


















2






2

distance disulfide bond simple 426 2 1
10
100



6







208


1


98

distance general distance ambi 28948 1

1
19146

1









46






9753

distance general distance simple 2576 31

41 5 761 1
3 3 6







1265


15


445

distance hydrogen bond ambi 9215




6082












31






3102

distance hydrogen bond simple 6555 129 1
128 8 606 6

5 4







3217


43


2408

distance NOE ambi 2378 69
3 10
4

45









1152


12


1083

distance NOE simple 15680 332 10 4 286 8 2772 18 2 6 18 50
2





7621 5 5 1 159


4381

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
105




6












52


1


46

distance symmetry simple 10


























10

entry full
31693


















23805





7888

exchange

3






















3




intervector projection angle

1


























1

line-broadening

1






















1




molecular system

14






















2


12

n/a

9










9
















nomenclature mapping

7948









7948

















other

4


















4








peak

327

1

9


13 2

3 70


43



17
127 4 38

planarity

124 7





















2


115

protocol structure calculation
14










2




3








9

pseudocontact shift

13




10




1










2




relaxation

3


















2


1




sequence

19158




7468












10


6


11674

small-angle x-ray scattering

11






















11




stereochemistry chirality
297 180

99
1
















5


12

stereochemistry prochirality
68


54 4 1



1











7


1

stereospecific assignment

15




4



1











10




unknown

207 46

1
16




1






7

1 65
1
69


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

Contact the webmaster for help, if required. Thursday, November 20, 2014 8:13:11 PM CST (wattos1)