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 13,325,316 parsed constraints in 10269 entries

Result table

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


266106 1884 904 54533 20648 2768 68197 873 40830 185 10090 64719

angle

11 9




2




check completeness distance 8743






8743



check stereo assignment distance 8751






8751



check surplus distance 8766






8766



check violation dihedral angle 5810






5810



check violation distance 8760






8760



chemical shift
format 1 3



3






chemical shift
format 3 26



26






chemical shift

274



5 43 49
13
135

chemical shift anisotropy

12





1


11

chemical shift difference

6





6




comment

26099 1

10326 2715 13053



4

coordinate alignment tensor
3











coordinate ensemble
9682 4
1


1


9651

coordinate initial
38





2




coupling constant

276

36 20
1 10


190

dihedral angle

26711 614 218 8372 34 2 6743 95


10606

dihedral combo ambi
153

153








dipolar coupling

3426 28 1 78 2 3 1182 43


2084

distance disulfide bond ambi 4




2



2

distance disulfide bond simple 426 2 10 100 6
208 1


98

distance general distance ambi 35201 1 1 23296

68



11834

distance general distance simple 2943 47 41 866 6
1438 16


515

distance hydrogen bond ambi 11453

7558

43



3852

distance hydrogen bond simple 8225 190 140 822 4
4019 48


2982

distance NOE ambi 3208 69 10 5

1554 14


1483

distance NOE simple 19267 526 303 3504 50
9288 207


5307

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
157

12

78 1


66

distance symmetry simple 10









10

entry full
40522




30441


10081

exchange

3





3




intervector projection angle

1









1

line-broadening

1





1




molecular system

14





2


12

n/a

10



10






nomenclature mapping

10196


10196







other

6




6





peak

383

11 2
2 20
171 9 38

planarity

188 30




2


156

protocol structure calculation
14



2




9

pseudocontact shift

17

10
1
6




relaxation

3




2 1




sequence

25258

9684

10 6


15558

small-angle x-ray scattering

11





11




stereochemistry chirality
386 257 111 1


5


12

stereochemistry prochirality
82
68 1 1

7


1

stereospecific assignment

14

3 1

10




unknown

526 106 1 20
1 8 303
1
85


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

Contact the webmaster for help, if required. Sunday, March 29, 2020 9:57:12 PM GMT (wattos1)