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 10,865,449 parsed constraints in 8079 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


213583 1281 14 8 841 25 44082 33 2 56 42 16209 2767 2 40 72 49 21 3 43 54909 5 13 3 540 32826 138 7949 51610

angle

11 9





















2




check completeness distance 7053























7053



check stereo assignment distance 7061























7061



check surplus distance 7075























7075



check violation dihedral angle 4568























4568



check violation distance 7069























7069



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

21599 1








8075 2715






10804






4

coordinate alignment tensor
3














3












coordinate ensemble
7524




1








15






1


7507

coordinate initial
33














31






2




coupling constant

258




35



20

19




1


9


174

dihedral angle

21180 439 2
203
6619 8


34 2
8




5361
8 1 75


8420

dihedral combo ambi
154




154






















dipolar coupling

2945 27

1
54


1 2 3
4




1015


33


1805

distance disulfide bond ambi 4


















2






2

distance disulfide bond simple 426 2 1
10
100



6







208


1


98

distance general distance ambi 29110 1

1
19254

1









46






9807

distance general distance simple 2590 31

41 5 763 1
3 3 6







1272


15


450

distance hydrogen bond ambi 9269




6118












31






3120

distance hydrogen bond simple 6601 129 1
129 8 615 6

5 4







3240


43


2421

distance NOE ambi 2387 69
3 10
4

46









1156


12


1087

distance NOE simple 15796 332 10 4 288 8 2793 18 2 6 18 50
2





7679 5 5 1 159


4416

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
31925


















23980





7945

exchange

3






















3




intervector projection angle

1


























1

line-broadening

1






















1




molecular system

14






















2


12

n/a

9










9
















nomenclature mapping

8008









8008

















other

4


















4








peak

332

1

9


13 2

3 70


43



17
132 4 38

planarity

125 7





















2


116

protocol structure calculation
14










2




3








9

pseudocontact shift

13




10




1










2




relaxation

3


















2


1




sequence

19369




7525












10


6


11828

small-angle x-ray scattering

11






















11




stereochemistry chirality
298 180

100
1
















5


12

stereochemistry prochirality
71


57 4 1



1











7


1

stereospecific assignment

15




4



1











10




unknown

220 54

1
16




1






7

1 69
1
70


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

Contact the webmaster for help, if required. Saturday, December 20, 2014 9:08:56 AM CST (wattos1)