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 12,545,866 parsed constraints in 9545 entries

Result table

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


249278 1727 882 51229 19200 2768 63911 785 38227 179 9379 60532

angle

11 9




2




check completeness distance 8192






8192



check stereo assignment distance 8201






8201



check surplus distance 8215






8215



check violation dihedral angle 5410






5410



check violation distance 8209






8209



chemical shift
format 1 3



3






chemical shift
format 3 26



26






chemical shift

264



5 39 49
9
133

chemical shift anisotropy

12





1


11

chemical shift difference

6





6




comment

24653 1

9602 2715 12331



4

coordinate alignment tensor
3











coordinate ensemble
8963 1
1


1


8937

coordinate initial
33





2




coupling constant

272

36 20
1 10


186

dihedral angle

24969 572 213 7815 34 2 6307 92


9907

dihedral combo ambi
153

153








dipolar coupling

3295 28 1 67 2 3 1135 43


2011

distance disulfide bond ambi 4




2



2

distance disulfide bond simple 426 2 10 100 6
208 1


98

distance general distance ambi 33338 1 1 22056

65



11214

distance general distance simple 2854 45 41 841 6
1395 16


496

distance hydrogen bond ambi 10754

7096

40



3618

distance hydrogen bond simple 7713 171 136 760 4
3774 46


2802

distance NOE ambi 2914 69 10 5

1412 12


1340

distance NOE simple 18214 470 297 3280 50
8800 193


5044

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
147

9

73 1


64

distance symmetry simple 10









10

entry full
37666




28296


9370

exchange

3





3




intervector projection angle

1









1

line-broadening

1





1




molecular system

14





2


12

n/a

10



10






nomenclature mapping

9472


9472







other

4




4





peak

379

11 2
1 19
169 9 38

planarity

154 20




2


132

protocol structure calculation
14



2




9

pseudocontact shift

17

10
1
6




relaxation

3




2 1




sequence

23336

8965

10 6


14355

small-angle x-ray scattering

11





11




stereochemistry chirality
358 233 107 1


5


12

stereochemistry prochirality
79
65 1 1

7


1

stereospecific assignment

14

3 1

10




unknown

451 105 1 19
1 8 237
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, May 27, 2018 10:56:33 AM CDT (wattos1)