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 10,616,940 parsed constraints in 7876 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


208724 1244 14 8 824 25 43106 33 2 54 42 15796 2767 2 40 72 49 21 3 43 53659 5 13 3 522 32123 129 7766 50359

angle

11 9





















2




check completeness distance 6905























6905



check stereo assignment distance 6913























6913



check surplus distance 6927























6927



check violation dihedral angle 4457























4457



check violation distance 6921























6921



chemical shift
format 1 3










3
















chemical shift
format 3 26










26
















chemical shift

237










5
6 2
21

29


44
4
126

chemical shift anisotropy

12






















1


11

chemical shift difference

6






















6




comment

21175 1








7863 2715






10592






4

coordinate alignment tensor
3














3












coordinate ensemble
7341




1








15






1


7324

coordinate initial
33














31






2




coupling constant

254




35



20

19




1


9


170

dihedral angle

20669 434 2
199
6462 8


34 2
8




5225
8 1 73


8213

dihedral combo ambi
154




154






















dipolar coupling

2891 27

1
51


1 2 3
4




995


33


1774

distance disulfide bond ambi 4


















2






2

distance disulfide bond simple 426 2 1
10
100



6







208


1


98

distance general distance ambi 28553 1

1
18886

1









43






9621

distance general distance simple 2520 30

41 5 740 1
3 3 6







1238


15


438

distance hydrogen bond ambi 9056




5976












31






3049

distance hydrogen bond simple 6435 126 1
126 8 588 6

5 4







3159


42


2370

distance NOE ambi 2342 69
3 10
4

44









1134


12


1066

distance NOE simple 15440 324 10 4 284 8 2721 18 2 6 18 50
2





7508 5 5 1 155


4319

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
31173


















23411





7762

exchange

3






















3




intervector projection angle

1


























1

line-broadening

1






















1




molecular system

14






















2


12

n/a

9










9
















nomenclature mapping

7807









7807

















other

4


















4








peak

323

1

9


13 2

3 70


43



16
124 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

18804




7342












10


6


11446

small-angle x-ray scattering

11






















11




stereochemistry chirality
290 175

99
1
















4


11

stereochemistry prochirality
63


52 4




1











5


1

stereospecific assignment

15




4



1











10




unknown

198 41

1
16




1






7

1 62
1
68


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

Contact the webmaster for help, if required. Friday, August 22, 2014 8:34:31 PM CDT (wattos1)