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 5,070,550 parsed constraints in 4284 entries

Result table

Type Subtype Subsubtype Total AMBER DISCOVER DYANA/DIANA MR format n/a STAR unknown Wattos XPLOR/CNS
Total


90657 529 806 1952 8636 2718 29618 421 14146 31624

angle

9 7




2


check completeness distance 3521






3521

check stereo assignment distance 3556






3556

check surplus distance 3535






3535

check violation distance 3534






3534

chemical shift
format 1 7



7




chemical shift
format 3 26



26




chemical shift

167



4 14 36
92

chemical shift anisotropy

8







8

chemical shift difference

5





5


comment

13894 1

4274 2667 6948

4

coordinate alignment tensor
1









coordinate ensemble
8

1






coordinate initial
4









coupling constant

154

15 20
1 6
112

dihedral angle

9303 200 195 390 34 2 2470 64
5929

dipolar coupling

1234 5 1 25 2 3 350 19
828

distance disulfide bond simple 270 2 10 46 6
130 1
74

distance general distance ambi 12597
1


12

12584

distance general distance simple 959 9 41 138 6
463 12
280

distance hydrogen bond ambi 48

2

24

22

distance hydrogen bond simple 3760 54 122 253 4
1838 33
1436

distance NOE ambi 1321 24 10 3

648 11
621

distance NOE simple 8587 147 278 1047 50
4131 131
2733

distance NOE build-up simple 8







8

distance NOE not seen ambi 4




2

2

distance NOE not seen simple 16




7

7

distance symmetry simple 7







7

entry full
12564




12564



exchange

3





3


intervector projection angle

1







1

line-broadening

1





1


molecular system

13





2
11

n/a

5



5




nomenclature mapping

4236


4236





other

4




4



peak

144

8 2

67
28

planarity

53







53

protocol structure calculation
13



2


8

pseudocontact shift

13

10
1
2


sequence

6785

11

9 6
6759

small-angle x-ray scattering

1





1


stereochemistry chirality
188 80 98



2
8

stereochemistry prochirality
56
49
1

1
1

stereospecific assignment

10

2 1

7


unknown

24
1 1
1 3 9
8

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

Contact the webmaster for help, if required. Friday, December 5, 2008 5:57:48 AM CST (wattos1)