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 10,930,913 parsed constraints in 8169 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


215648 1307 14 8 855 25 44479 33 2 61 42 16390 2767 2 40 72 49 21 3 43 55429 5 13 3 546 33132 143 8038 52126

angle

11 9





















2




check completeness distance 7118























7118



check stereo assignment distance 7126























7126



check surplus distance 7140























7140



check violation dihedral angle 4614























4614



check violation distance 7134























7134



chemical shift
format 1 3










3
















chemical shift
format 3 26










26
















chemical shift

241










5
6 2
21

29


44
8
126

chemical shift anisotropy

12






















1


11

chemical shift difference

6






















6




comment

21781 1








8166 2715






10895






4

coordinate alignment tensor
3














3












coordinate ensemble
7613




1








15






1


7596

coordinate initial
33














31






2




coupling constant

261




35



20

19




1


9


177

dihedral angle

21383 448 2
206
6685 8


34 2
8




5410
8 1 75


8496

dihedral combo ambi
154




154






















dipolar coupling

2963 27

1
55


1 2 3
4




1021


33


1816

distance disulfide bond ambi 4


















2






2

distance disulfide bond simple 426 2 1
10
100



6







208


1


98

distance general distance ambi 29334 1

1
19402

1









47






9882

distance general distance simple 2612 31

41 5 772 1
3 3 6







1283


15


452

distance hydrogen bond ambi 9350




6172












31






3147

distance hydrogen bond simple 6658 132 1
131 8 623 6

5 4







3267


43


2438

distance NOE ambi 2424 69
3 10
4

51









1172


12


1103

distance NOE simple 15916 343 10 4 291 8 2815 18 2 6 18 50
2





7732 5 5 1 162


4444

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
32279


















24246





8033

exchange

3






















3




intervector projection angle

1


























1

line-broadening

1






















1




molecular system

14






















2


12

n/a

9










9
















nomenclature mapping

8098









8098

















other

4


















4








peak

335

1

9


13 2

3 70


43



17
134 5 38

planarity

128 8





















2


118

protocol structure calculation
14










2




3








9

pseudocontact shift

13




10




1










2




relaxation

3


















2


1




sequence

19628




7614












10


6


11998

small-angle x-ray scattering

11






















11




stereochemistry chirality
302 181

103
1
















5


12

stereochemistry prochirality
74


60 4 1



1











7


1

stereospecific assignment

15




4



1











10




unknown

224 55

1
16




1






7

1 72
1
70


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

Contact the webmaster for help, if required. Tuesday, March 3, 2015 4:34:51 PM CST (wattos1)