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 12,285,260 parsed constraints in 9268 entries

Result table

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


243014 1643 882 50019 18645 2768 62308 722 37243 175 9111 59044

angle

11 9




2




check completeness distance 7983






7983



check stereo assignment distance 7992






7992



check surplus distance 8006






8006



check violation dihedral angle 5262






5262



check violation distance 8000






8000



chemical shift
format 1 3



3






chemical shift
format 3 26



26






chemical shift

262



5 37 49
9
133

chemical shift anisotropy

12





1


11

chemical shift difference

6





6




comment

24097 1

9324 2715 12053



4

coordinate alignment tensor
3











coordinate ensemble
8689 1
1


1


8666

coordinate initial
33





2




coupling constant

272

36 20
1 10


186

dihedral angle

24327 547 213 7608 34 2 6147 92


9657

dihedral combo ambi
153

153








dipolar coupling

3243 27 1 64 2 3 1117 43


1981

distance disulfide bond ambi 4




2



2

distance disulfide bond simple 426 2 10 100 6
208 1


98

distance general distance ambi 32605 1 1 21568

64



10970

distance general distance simple 2832 45 41 835 6
1384 16


491

distance hydrogen bond ambi 10565

6974

37



3554

distance hydrogen bond simple 7573 163 136 746 4
3708 46


2750

distance NOE ambi 2842 69 10 5

1377 12


1305

distance NOE simple 17757 440 297 3188 50
8588 193


4921

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
141

9

70 1


61

distance symmetry simple 10









10

entry full
36585




27483


9102

exchange

3





3




intervector projection angle

1









1

line-broadening

1





1




molecular system

14





2


12

n/a

10



10






nomenclature mapping

9195


9195







other

4




4





peak

372

9 2

19
165 9 38

planarity

149 15




2


132

protocol structure calculation
14



2




9

pseudocontact shift

17

10
1
6




relaxation

3




2 1




sequence

22653

8689

10 6


13948

small-angle x-ray scattering

11





11




stereochemistry chirality
348 223 107 1


5


12

stereochemistry prochirality
79
65 1 1

7


1

stereospecific assignment

14

3 1

10




unknown

379 100 1 19
1 8 174
1
74


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

Contact the webmaster for help, if required. Friday, August 18, 2017 4:04:51 AM CDT (wattos1)