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 12,199,127 parsed constraints in 9194 entries

Result table

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


241183 1626 882 49638 18497 2768 61849 709 36965 175 9038 58583

angle

11 9




2




check completeness distance 7924






7924



check stereo assignment distance 7933






7933



check surplus distance 7947






7947



check violation dihedral angle 5220






5220



check violation distance 7941






7941



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

23949 1

9250 2715 11979



4

coordinate alignment tensor
3











coordinate ensemble
8615 1
1


1


8593

coordinate initial
33





2




coupling constant

272

36 20
1 10


186

dihedral angle

24131 540 213 7548 34 2 6097 92


9578

dihedral combo ambi
153

153








dipolar coupling

3226 27 1 64 2 3 1111 43


1970

distance disulfide bond ambi 4




2



2

distance disulfide bond simple 426 2 10 100 6
208 1


98

distance general distance ambi 32365 1 1 21408

64



10890

distance general distance simple 2805 45 41 825 6
1371 16


487

distance hydrogen bond ambi 10499

6930

37



3532

distance hydrogen bond simple 7521 163 136 739 4
3682 46


2731

distance NOE ambi 2812 69 10 5

1362 12


1290

distance NOE simple 17633 433 297 3161 50
8531 191


4890

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
137

7

68 1


61

distance symmetry simple 10









10

entry full
36298




27267


9031

exchange

3





3




intervector projection angle

1









1

line-broadening

1





1




molecular system

14





2


12

n/a

10



10






nomenclature mapping

9121


9121







other

4




4





peak

369

9 2

18
165 7 38

planarity

149 15




2


132

protocol structure calculation
14



2




9

pseudocontact shift

17

10
1
6




relaxation

3




2 1




sequence

22455

8618

10 6


13821

small-angle x-ray scattering

11





11




stereochemistry chirality
347 222 107 1


5


12

stereochemistry prochirality
79
65 1 1

7


1

stereospecific assignment

14

3 1

10




unknown

367 98 1 19
1 8 164
1
74


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

Contact the webmaster for help, if required. Saturday, June 24, 2017 6:58:43 AM CDT (wattos1)