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 12,333,404 parsed constraints in 9331 entries

Result table

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


244402 1664 882 50282 18771 2768 62661 733 37469 177 9170 59367

angle

11 9




2




check completeness distance 8031






8031



check stereo assignment distance 8040






8040



check surplus distance 8054






8054



check violation dihedral angle 5296






5296



check violation distance 8048






8048



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

24223 1

9387 2715 12116



4

coordinate alignment tensor
3











coordinate ensemble
8751 1
1


1


8725

coordinate initial
33





2




coupling constant

272

36 20
1 10


186

dihedral angle

24469 551 213 7652 34 2 6182 92


9716

dihedral combo ambi
153

153








dipolar coupling

3250 28 1 64 2 3 1120 43


1984

distance disulfide bond ambi 4




2



2

distance disulfide bond simple 426 2 10 100 6
208 1


98

distance general distance ambi 32773 1 1 21680

64



11026

distance general distance simple 2838 45 41 838 6
1387 16


491

distance hydrogen bond ambi 10600

6996

38



3566

distance hydrogen bond simple 7601 169 136 749 4
3719 46


2758

distance NOE ambi 2861 69 10 5

1386 12


1314

distance NOE simple 17858 447 297 3207 50
8635 193


4949

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
36825




27664


9161

exchange

3





3




intervector projection angle

1









1

line-broadening

1





1




molecular system

14





2


12

n/a

10



10






nomenclature mapping

9258


9258







other

4




4





peak

374

9 2

19
167 9 38

planarity

150 16




2


132

protocol structure calculation
14



2




9

pseudocontact shift

17

10
1
6




relaxation

3




2 1




sequence

22802

8749

10 6


14037

small-angle x-ray scattering

11





11




stereochemistry chirality
349 224 107 1


5


12

stereochemistry prochirality
79
65 1 1

7


1

stereospecific assignment

14

3 1

10




unknown

391 101 1 19
1 8 185
1
74


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

Contact the webmaster for help, if required. Wednesday, October 18, 2017 9:54:06 AM CDT (wattos1)