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 10,591,094 parsed constraints in 7863 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


208359 1234 14 8 824 25 43026 33 2 54 42 15770 2767 2 40 72 49 21 3 43 53571 5 13 3 522 32074 129 7753 50260

angle

11 9





















2




check completeness distance 6895























6895



check stereo assignment distance 6903























6903



check surplus distance 6917























6917



check violation dihedral angle 4448























4448



check violation distance 6911























6911



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

21149 1








7850 2715






10579






4

coordinate alignment tensor
3














3












coordinate ensemble
7326




1








15






1


7309

coordinate initial
33














31






2




coupling constant

254




35



20

19




1


9


170

dihedral angle

20631 432 2
199
6450 8


34 2
8




5216
8 1 73


8198

dihedral combo ambi
154




154






















dipolar coupling

2885 27

1
51


1 2 3
4




993


33


1770

distance disulfide bond ambi 4


















2






2

distance disulfide bond simple 426 2 1
10
100



6







208


1


98

distance general distance ambi 28501 1

1
18852

1









42






9604

distance general distance simple 2512 28

41 5 738 1
3 3 6







1235


15


437

distance hydrogen bond ambi 9038




5964












31






3043

distance hydrogen bond simple 6423 126 1
126 8 587 6

5 4







3153


42


2365

distance NOE ambi 2338 69
3 10
4

44









1132


12


1064

distance NOE simple 15412 322 10 4 284 8 2715 18 2 6 18 50
2





7495 5 5 1 155


4312

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
31121


















23372





7749

exchange

3






















3




intervector projection angle

1


























1

line-broadening

1






















1




molecular system

14






















2


12

n/a

9










9
















nomenclature mapping

7794









7794

















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

18764




7329












10


6


11419

small-angle x-ray scattering

11






















11




stereochemistry chirality
288 173

99
1
















4


11

stereochemistry prochirality
63


52 4




1











5


1

stereospecific assignment

15




4



1











10




unknown

196 39

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 1, 2014 2:47:01 AM CDT (wattos1)