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 12,685,361 parsed constraints in 9688 entries

Result table

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


252595 1754 903 51875 19486 2768 64750 801 38757 179 9516 61344

angle

11 9




2




check completeness distance 8304






8304



check stereo assignment distance 8313






8313



check surplus distance 8327






8327



check violation dihedral angle 5492






5492



check violation distance 8321






8321



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

24939 1

9745 2715 12474



4

coordinate alignment tensor
3











coordinate ensemble
9101 1
1


1


9075

coordinate initial
33





2




coupling constant

272

36 20
1 10


186

dihedral angle

25339 580 218 7934 34 2 6402 92


10050

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 33692 1 1 22292

65



11332

distance general distance simple 2872 45 41 847 6
1404 16


499

distance hydrogen bond ambi 10894

7188

41



3665

distance hydrogen bond simple 7816 175 140 769 4
3823 47


2838

distance NOE ambi 2962 69 10 5

1434 12


1363

distance NOE simple 18422 478 302 3324 50
8897 198


5093

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
38220




28713


9507

exchange

3





3




intervector projection angle

1









1

line-broadening

1





1




molecular system

14





2


12

n/a

10



10






nomenclature mapping

9615


9615







other

4




4





peak

379

11 2
1 19
169 9 38

planarity

162 23




2


137

protocol structure calculation
14



2




9

pseudocontact shift

17

10
1
6




relaxation

3




2 1




sequence

23716

9103

10 6


14597

small-angle x-ray scattering

11





11




stereochemistry chirality
366 237 111 1


5


12

stereochemistry prochirality
82
68 1 1

7


1

stereospecific assignment

14

3 1

10




unknown

461 105 1 19
1 8 247
1
78


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

Contact the webmaster for help, if required. Monday, September 24, 2018 1:39:00 AM CDT (wattos1)