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 13,641,186 parsed constraints in 10596 entries

Result table

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


273563 1983 904 55884 21303 2768 70105 914 41845 186 10415 66764

angle

11 9




2




check completeness distance 8960






8960



check stereo assignment distance 8968






8968



check surplus distance 8983






8983



check violation dihedral angle 5957






5957



check violation distance 8977






8977



chemical shift
format 1 3



3






chemical shift
format 3 26



26






chemical shift

277



5 45 49
14
135

chemical shift anisotropy

12





1


11

chemical shift difference

6





6




comment

26757 1

10655 2715 13382



4

coordinate alignment tensor
3











coordinate ensemble
10007 4
1


1


9976

coordinate initial
48





2




coupling constant

281

38 20
1 10


193

dihedral angle

27389 640 218 8565 34 2 6917 99


10887

dihedral combo ambi
153

153








dipolar coupling

3494 28 1 83 2 3 1207 43


2122

distance disulfide bond ambi 4




2



2

distance disulfide bond simple 426 2 10 100 6
208 1


98

distance general distance ambi 35942 1 1 23786

71



12082

distance general distance simple 2997 47 41 888 6
1466 16


519

distance hydrogen bond ambi 11750

7756

43



3951

distance hydrogen bond simple 8470 207 140 843 4
4132 50


3074

distance NOE ambi 3293 69 10 5

1593 14


1522

distance NOE simple 19766 560 303 3596 50
9504 224


5447

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
161

12

80 1


68

distance symmetry simple 10









10

entry full
41824




31418


10406

exchange

3





3




intervector projection angle

1









1

line-broadening

1





1




molecular system

14





2


12

n/a

10



10






nomenclature mapping

10522


10522







other

6




6





peak

385

13 2
2 20
171 9 38

planarity

210 35




3


172

protocol structure calculation
14



2




9

pseudocontact shift

17

10
1
6




relaxation

3




2 1




sequence

26342

10010

10 6


16316

small-angle x-ray scattering

11





11




stereochemistry chirality
398 269 111 1


5


12

stereochemistry prochirality
82
68 1 1

7


1

stereospecific assignment

14

3 1

10




unknown

548 111 1 20
1 8 320
1
85


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

Contact the webmaster for help, if required. Wednesday, January 27, 2021 4:42:48 AM GMT (wattos1)