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 9,005,611 parsed constraints in 6712 entries

Result table

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


179974 933 820 37330 13486 2790 46371 428 27626 106 6641 43043

angle

9 7




2




check completeness distance 5951






5951



check stereo assignment distance 5952






5952



check surplus distance 5970






5970



check violation dihedral angle 3787






3787



check violation distance 5966






5966



chemical shift
format 1 3



3






chemical shift
format 3 26



26






chemical shift

226



4 25 42
3
123

chemical shift anisotropy

12





1


11

chemical shift difference

6





6




comment

18886 1

6695 2740 9446



4

coordinate alignment tensor
3











coordinate ensemble
6212

1


1


6196

coordinate initial
27











coupling constant

233

31 20
1 8


156

dihedral angle

17684 346 198 5566 34 2 4458 67


6988

dihedral combo ambi
149

149








dipolar coupling

2410 20 1 35 2 3 826 24


1494

distance disulfide bond ambi 4




2



2

distance disulfide bond simple 412 2 10 96 6
201 1


95

distance general distance ambi 24897 1 1 16472

26



8396

distance general distance simple 2233 16 41 674 6
1099 13


374

distance hydrogen bond ambi 7908

5213

30



2665

distance hydrogen bond simple 5551 95 126 481 4
2729 39


2057

distance NOE ambi 1975 65 10 3

956 12


892

distance NOE simple 13390 235 282 2346 50
6515 141


3745

distance NOE build-up simple 9









9

distance NOE not seen ambi 4




2



2

distance NOE not seen simple 14




6



6

distance PRE
75

6

37 1


31

distance symmetry simple 10









10

entry full
26626




19989


6637

exchange

3





3




intervector projection angle

1









1

line-broadening

1





1




molecular system

13





2


11

n/a

8



8






nomenclature mapping

6665


6665







other

4




4





peak

288

9 2

10
102 4 36

planarity

93





2


91

protocol structure calculation
14



2




9

pseudocontact shift

13

10
1
2




relaxation

3




2 1




sequence

15819

6218

10 6


9585

small-angle x-ray scattering

8





8




stereochemistry chirality
250 137 99 1


2


11

stereochemistry prochirality
60
51
1

3


1

stereospecific assignment

15

4 1

10




unknown

96 8 1 15
1 7 20
1
42

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

Contact the webmaster for help, if required. Wednesday, May 16, 2012 4:35:45 PM CDT (wattos1)