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 12,075,161 parsed constraints in 9089 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


238616 1578 14 8 882 25 49133 33 2 74 42 18286 2767 2 40 72 53 21 3 43 61207 5 13 3 696 36565 175 8937 57937

angle

11 9





















2




check completeness distance 7839























7839



check stereo assignment distance 7848























7848



check surplus distance 7862























7862



check violation dihedral angle 5160























5160



check violation distance 7856























7856



chemical shift
format 1 3










3
















chemical shift
format 3 26










26
















chemical shift

259










5
6 2
21

35


48
9
133

chemical shift anisotropy

12






















1


11

chemical shift difference

6






















6




comment

23739 1








9145 2715






11874






4

coordinate alignment tensor
3














3












coordinate ensemble
8514 1



1








19






1


8492

coordinate initial
33














31






2




coupling constant

270




36



20

19




1


10


184

dihedral angle

23861 528 2
213
7461 8


34 2
8




6030
8 1 92


9474

dihedral combo ambi
153




153






















dipolar coupling

3191 27

1
64


1 2 3
4




1099


43


1947

distance disulfide bond ambi 4


















2






2

distance disulfide bond simple 426 2 1
10
100



6







208


1


98

distance general distance ambi 32061 1

1
21204

1









65






10789

distance general distance simple 2797 45

41 5 822 1
5 3 6







1367


16


486

distance hydrogen bond ambi 10398




6864












36






3498

distance hydrogen bond simple 7444 156 1
136 8 729 6

5 4







3647


46


2706

distance NOE ambi 2750 69
3 10
5

61









1331


12


1259

distance NOE simple 17469 420 10 4 297 8 3130 18 2 7 18 50
2





8456 5 5 1 190


4846

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
129




7












64


1


57

distance symmetry simple 10


























10

entry full
35890


















26960





8930

exchange

3






















3




intervector projection angle

1


























1

line-broadening

1






















1




molecular system

14






















2


12

n/a

9










9
















nomenclature mapping

9015









9015

















other

4


















4








peak

369

1

9


13 2

3 70


43



18
165 7 38

planarity

142 10





















2


130

protocol structure calculation
14










2




3








9

pseudocontact shift

17




10




1










6




relaxation

3


















2


1




sequence

22179




8515












10


6


13648

small-angle x-ray scattering

11






















11




stereochemistry chirality
343 218

107
1
















5


12

stereochemistry prochirality
79


65 4 1



1











7


1

stereospecific assignment

14




3



1











10




unknown

347 91

1
18




1






8

1 153
1
73


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

Contact the webmaster for help, if required. Thursday, March 30, 2017 7:27:32 PM CDT (wattos1)