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 13,440,975 parsed constraints in 10413 entries

Result table

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


269509 1937 904 55097 20938 2768 69028 878 41293 185 10234 65769

angle

11 9




2




check completeness distance 8843






8843



check stereo assignment distance 8851






8851



check surplus distance 8866






8866



check violation dihedral angle 5873






5873



check violation distance 8860






8860



chemical shift
format 1 3



3






chemical shift
format 3 26



26






chemical shift

276



5 45 49
13
135

chemical shift anisotropy

12





1


11

chemical shift difference

6





6




comment

26391 1

10472 2715 13199



4

coordinate alignment tensor
3











coordinate ensemble
9826 4
1


1


9795

coordinate initial
39





2




coupling constant

277

36 20
1 10


191

dihedral angle

26988 625 218 8447 34 2 6811 95


10729

dihedral combo ambi
153

153








dipolar coupling

3447 28 1 78 2 3 1192 43


2095

distance disulfide bond ambi 4




2



2

distance disulfide bond simple 426 2 10 100 6
208 1


98

distance general distance ambi 35522 1 1 23506

71



11942

distance general distance simple 2959 47 41 873 6
1447 16


515

distance hydrogen bond ambi 11591

7650

43



3898

distance hydrogen bond simple 8340 201 140 824 4
4071 48


3032

distance NOE ambi 3256 69 10 5

1577 14


1506

distance NOE simple 19470 545 303 3538 50
9374 208


5370

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
41098




30873


10225

exchange

3





3




intervector projection angle

1









1

line-broadening

1





1




molecular system

14





2


12

n/a

10



10






nomenclature mapping

10340


10340







other

6




6





peak

384

11 2
2 21
171 9 38

planarity

197 30




3


164

protocol structure calculation
14



2




9

pseudocontact shift

17

10
1
6




relaxation

3




2 1




sequence

25875

9828

10 6


16031

small-angle x-ray scattering

11





11




stereochemistry chirality
394 265 111 1


5


12

stereochemistry prochirality
82
68 1 1

7


1

stereospecific assignment

14

3 1

10




unknown

532 110 1 20
1 8 305
1
85


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

Contact the webmaster for help, if required. Thursday, August 6, 2020 2:00:12 PM GMT (wattos1)