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 12,021,280 parsed constraints in 9036 entries

Result table

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


237284 1571 875 48867 18179 2767 60873 693 36337 174 8886 57609

angle

11 9




2




check completeness distance 7792






7792



check stereo assignment distance 7801






7801



check surplus distance 7815






7815



check violation dihedral angle 5120






5120



check violation distance 7809






7809



chemical shift
format 1 3



3






chemical shift
format 3 26



26






chemical shift

256



5 33 48
9
132

chemical shift anisotropy

12





1


11

chemical shift difference

6





6




comment

23631 1

9091 2715 11820



4

coordinate alignment tensor
3











coordinate ensemble
8463 1
1


1


8441

coordinate initial
33





2




coupling constant

270

36 20
1 10


184

dihedral angle

23688 526 211 7406 34 2 5987 91


9404

dihedral combo ambi
153

153








dipolar coupling

3170 27 1 64 2 3 1092 43


1933

distance disulfide bond ambi 4




2



2

distance disulfide bond simple 426 2 10 100 6
208 1


98

distance general distance ambi 31905 1 1 21100

65



10737

distance general distance simple 2793 45 41 822 6
1365 16


484

distance hydrogen bond ambi 10341

6830

33



3478

distance hydrogen bond simple 7412 154 134 727 4
3632 46


2695

distance NOE ambi 2728 69 10 5

1320 12


1248

distance NOE simple 17383 418 295 3115 50
8414 190


4821

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
129

7

64 1


57

distance symmetry simple 10









10

entry full
35684




26805


8879

exchange

3





3




intervector projection angle

1









1

line-broadening

1





1




molecular system

14





2


12

n/a

9



9






nomenclature mapping

8962


8962







other

4




4





peak

368

9 2

18
164 7 38

planarity

141 9




2


130

protocol structure calculation
14



2




9

pseudocontact shift

17

10
1
6




relaxation

3




2 1




sequence

22053

8459

10 6


13578

small-angle x-ray scattering

11





11




stereochemistry chirality
343 218 107 1


5


12

stereochemistry prochirality
78
64 1 1

7


1

stereospecific assignment

14

3 1

10




unknown

344 91 1 18
1 8 151
1
72


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

Contact the webmaster for help, if required. Monday, February 27, 2017 2:59:55 AM CST (wattos1)