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 12,734,151 parsed constraints in 9721 entries

Result table

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


253417 1766 903 52038 19552 2768 64953 802 38888 179 9549 61557

angle

11 9




2




check completeness distance 8330






8330



check stereo assignment distance 8339






8339



check surplus distance 8353






8353



check violation dihedral angle 5519






5519



check violation distance 8347






8347



chemical shift
format 1 3



3






chemical shift
format 3 26



26






chemical shift

265



5 40 49
9
133

chemical shift anisotropy

12





1


11

chemical shift difference

6





6




comment

25005 1

9778 2715 12507



4

coordinate alignment tensor
3











coordinate ensemble
9136 1
1


1


9110

coordinate initial
33





2




coupling constant

272

36 20
1 10


186

dihedral angle

25452 585 218 7969 34 2 6429 92


10096

dihedral combo ambi
153

153








dipolar coupling

3308 28 1 69 2 3 1139 43


2018

distance disulfide bond ambi 4




2



2

distance disulfide bond simple 426 2 10 100 6
208 1


98

distance general distance ambi 33788 1 1 22356

65



11364

distance general distance simple 2878 45 41 848 6
1407 16


501

distance hydrogen bond ambi 10930

7212

41



3677

distance hydrogen bond simple 7840 175 140 770 4
3835 47


2849

distance NOE ambi 2976 69 10 5

1441 12


1370

distance NOE simple 18470 482 302 3329 50
8919 198


5110

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
38352




28812


9540

exchange

3





3




intervector projection angle

1









1

line-broadening

1





1




molecular system

14





2


12

n/a

10



10






nomenclature mapping

9648


9648







other

4




4





peak

379

11 2
1 19
169 9 38

planarity

166 24




2


140

protocol structure calculation
14



2




9

pseudocontact shift

17

10
1
6




relaxation

3




2 1




sequence

23797

9136

10 6


14645

small-angle x-ray scattering

11





11




stereochemistry chirality
368 239 111 1


5


12

stereochemistry prochirality
82
68 1 1

7


1

stereospecific assignment

14

3 1

10




unknown

462 105 1 19
1 8 248
1
78


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

Contact the webmaster for help, if required. Sunday, October 21, 2018 9:08:20 PM CDT (wattos1)