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 11,217,796 parsed constraints in 8394 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


221170 1422 14 8 855 25 45518 33 2 70 42 16881 2767 2 40 72 52 21 3 43 56833 5 13 3 601 33875 146 8250 53574

angle

11 9





















2




check completeness distance 7275























7275



check stereo assignment distance 7283























7283



check surplus distance 7297























7297



check violation dihedral angle 4729























4729



check violation distance 7291























7291



chemical shift
format 1 3










3
















chemical shift
format 3 26










26
















chemical shift

247










5
6 2
21

32


44
9
128

chemical shift anisotropy

12






















1


11

chemical shift difference

6






















6




comment

22315 1








8433 2715






11162






4

coordinate alignment tensor
3














3












coordinate ensemble
7831 1



1








18






1


7810

coordinate initial
33














31






2




coupling constant

262




35



20

19




1


9


178

dihedral angle

21944 477 2
206
6849 8


34 2
8




5549
8 1 89


8711

dihedral combo ambi
153




153






















dipolar coupling

3026 27

1
58


1 2 3
4




1041


42


1847

distance disulfide bond ambi 4


















2






2

distance disulfide bond simple 426 2 1
10
100



6







208


1


98

distance general distance ambi 29949 1

1
19808

1









51






10087

distance general distance simple 2668 45

41 5 782 1
4 3 6







1303


16


462

distance hydrogen bond ambi 9598




6336












32






3230

distance hydrogen bond simple 6839 137 1
131 8 640 6

5 4







3355


43


2509

distance NOE ambi 2515 69
3 10
4

58









1214


12


1145

distance NOE simple 16308 371 10 4 291 8 2879 18 2 7 18 50
2





7902 5 5 1 185


4550

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
33140


















24895





8245

exchange

3






















3




intervector projection angle

1


























1

line-broadening

1






















1




molecular system

14






















2


12

n/a

9










9
















nomenclature mapping

8322









8322

















other

4


















4








peak

338

1

9


13 2

3 70


43



18
136 5 38

planarity

130 8





















2


120

protocol structure calculation
14










2




3








9

pseudocontact shift

13




10




1










2




relaxation

3


















2


1




sequence

20306




7827












10


6


12463

small-angle x-ray scattering

11






















11




stereochemistry chirality
322 201

103
1
















5


12

stereochemistry prochirality
74


60 4 1



1











7


1

stereospecific assignment

14




3



1











10




unknown

251 73

1
16




1






8

1 79
1
71


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

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