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 12,782,656 parsed constraints in 9772 entries

Result table

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


254547 1776 903 52271 19654 2768 65251 806 39052 179 9597 61824

angle

11 9




2




check completeness distance 8364






8364



check stereo assignment distance 8373






8373



check surplus distance 8387






8387



check violation dihedral angle 5547






5547



check violation distance 8381






8381



chemical shift
format 1 3



3






chemical shift
format 3 26



26






chemical shift

266



5 41 49
9
133

chemical shift anisotropy

12





1


11

chemical shift difference

6





6




comment

25107 1

9829 2715 12558



4

coordinate alignment tensor
3











coordinate ensemble
9184 1
1


1


9158

coordinate initial
33





2




coupling constant

272

36 20
1 10


186

dihedral angle

25569 586 218 8011 34 2 6459 92


10140

dihedral combo ambi
153

153








dipolar coupling

3320 28 1 72 2 3 1144 43


2022

distance disulfide bond ambi 4




2



2

distance disulfide bond simple 426 2 10 100 6
208 1


98

distance general distance ambi 33902 1 1 22432

65



11402

distance general distance simple 2885 46 41 851 6
1410 16


501

distance hydrogen bond ambi 10978

7244

41



3693

distance hydrogen bond simple 7874 175 140 775 4
3852 47


2861

distance NOE ambi 2997 69 10 5

1451 12


1379

distance NOE simple 18544 487 302 3353 50
8952 199


5119

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
149

9

74 1


65

distance symmetry simple 10









10

entry full
38547




28959


9588

exchange

3





3




intervector projection angle

1









1

line-broadening

1





1




molecular system

14





2


12

n/a

10



10






nomenclature mapping

9699


9699







other

4




4





peak

380

11 2
2 19
169 9 38

planarity

167 24




2


141

protocol structure calculation
14



2




9

pseudocontact shift

17

10
1
6




relaxation

3




2 1




sequence

23931

9184

10 6


14731

small-angle x-ray scattering

11





11




stereochemistry chirality
371 242 111 1


5


12

stereochemistry prochirality
82
68 1 1

7


1

stereospecific assignment

14

3 1

10




unknown

465 105 1 19
1 8 251
1
78


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

Contact the webmaster for help, if required. Wednesday, December 12, 2018 4:15:03 PM CST (wattos1)