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 10,745,532 parsed constraints in 7972 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


210859 1261 14 8 824 25 43555 33 2 54 42 15990 2767 2 40 72 49 21 3 43 54223 5 13 3 535 32416 131 7846 50882

angle

11 9





















2




check completeness distance 6966























6966



check stereo assignment distance 6974























6974



check surplus distance 6988























6988



check violation dihedral angle 4506























4506



check violation distance 6982























6982



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

21373 1








7962 2715






10691






4

coordinate alignment tensor
3














3












coordinate ensemble
7421




1








15






1


7404

coordinate initial
33














31






2




coupling constant

254




35



20

19




1


9


170

dihedral angle

20899 437 2
199
6534 8


34 2
8




5287
8 1 75


8304

dihedral combo ambi
154




154






















dipolar coupling

2915 27

1
52


1 2 3
4




1004


33


1788

distance disulfide bond ambi 4


















2






2

distance disulfide bond simple 426 2 1
10
100



6







208


1


98

distance general distance ambi 28800 1

1
19050

1









44






9703

distance general distance simple 2554 31

41 5 755 1
3 3 6







1254


15


440

distance hydrogen bond ambi 9149




6038












31






3080

distance hydrogen bond simple 6505 127 1
126 8 603 6

5 4







3193


43


2389

distance NOE ambi 2365 69
3 10
4

44









1146


12


1077

distance NOE simple 15601 329 10 4 284 8 2760 18 2 6 18 50
2





7583 5 5 1 159


4357

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
31509


















23667





7842

exchange

3






















3




intervector projection angle

1


























1

line-broadening

1






















1




molecular system

14






















2


12

n/a

9










9
















nomenclature mapping

7902









7902

















other

4


















4








peak

324

1

9


13 2

3 70


43



16
125 4 38

planarity

122 5





















2


115

protocol structure calculation
14










2




3








9

pseudocontact shift

13




10




1










2




relaxation

3


















2


1




sequence

19037




7422












10


6


11599

small-angle x-ray scattering

11






















11




stereochemistry chirality
296 179

99
1
















5


12

stereochemistry prochirality
66


52 4 1



1











7


1

stereospecific assignment

15




4



1











10




unknown

205 44

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. Saturday, October 25, 2014 11:43:47 AM CDT (wattos1)