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 11,924,373 parsed constraints in 8960 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


235362 1557 14 8 875 25 48433 33 2 74 42 18027 2767 2 40 72 52 21 3 43 60397 5 13 3 687 36032 167 8810 57158

angle

11 9





















2




check completeness distance 7727























7727



check stereo assignment distance 7736























7736



check surplus distance 7750























7750



check violation dihedral angle 5075























5075



check violation distance 7744























7744



chemical shift
format 1 3










3
















chemical shift
format 3 26










26
















chemical shift

256










5
6 2
21

33


48
9
132

chemical shift anisotropy

12






















1


11

chemical shift difference

6






















6




comment

23479 1








9015 2715






11744






4

coordinate alignment tensor
3














3












coordinate ensemble
8387 1



1








18






1


8366

coordinate initial
33














31






2




coupling constant

268




36



20

19




1


10


182

dihedral angle

23492 522 2
211
7336 8


34 2
8




5938
8 1 91


9331

dihedral combo ambi
153




153






















dipolar coupling

3161 27

1
62


1 2 3
4




1089


43


1929

distance disulfide bond ambi 4


















2






2

distance disulfide bond simple 426 2 1
10
100



6







208


1


98

distance general distance ambi 31653 1

1
20932

1









65






10653

distance general distance simple 2779 45

41 5 817 1
5 3 6







1358


16


482

distance hydrogen bond ambi 10242




6764












33






3445

distance hydrogen bond simple 7340 150 1
134 8 715 6

5 4







3598


46


2673

distance NOE ambi 2698 69
3 10
5

61









1305


12


1233

distance NOE simple 17249 414 10 4 295 8 3082 18 2 7 18 50
2





8349 5 5 1 190


4789

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
127




6












63


1


57

distance symmetry simple 10


























10

entry full
35383


















26579





8804

exchange

3






















3




intervector projection angle

1


























1

line-broadening

1






















1




molecular system

14






















2


12

n/a

9










9
















nomenclature mapping

8886









8886

















other

4


















4








peak

360

1

9


13 2

3 70


43



18
157 6 38

planarity

140 9





















2


129

protocol structure calculation
14










2




3








9

pseudocontact shift

17




10




1










6




relaxation

3


















2


1




sequence

21869




8383












10


6


13470

small-angle x-ray scattering

11






















11




stereochemistry chirality
341 216

107
1
















5


12

stereochemistry prochirality
78


64 4 1



1











7


1

stereospecific assignment

14




3



1











10




unknown

337 91

1
17




1






8

1 145
1
72


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

Contact the webmaster for help, if required. Saturday, December 3, 2016 9:55:11 PM CST (wattos1)