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 12,973,647 parsed constraints in 9957 entries

Result table

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


258720 1816 903 53098 20024 2768 66319 831 39682 181 9781 62851

angle

11 9




2




check completeness distance 8498






8498



check stereo assignment distance 8507






8507



check surplus distance 8521






8521



check violation dihedral angle 5641






5641



check violation distance 8515






8515



chemical shift
format 1 3



3






chemical shift
format 3 26



26






chemical shift

269



5 42 49
11
133

chemical shift anisotropy

12





1


11

chemical shift difference

6





6




comment

25477 1

10014 2715 12743



4

coordinate alignment tensor
3











coordinate ensemble
9371 4
1


1


9342

coordinate initial
33





2




coupling constant

273

36 20
1 10


187

dihedral angle

25975 596 218 8148 34 2 6561 94


10295

dihedral combo ambi
153

153








dipolar coupling

3336 28 1 72 2 3 1150 43


2032

distance disulfide bond ambi 4




2



2

distance disulfide bond simple 426 2 10 100 6
208 1


98

distance general distance ambi 34367 1 1 22742

65



11557

distance general distance simple 2899 46 41 856 6
1417 16


503

distance hydrogen bond ambi 11148

7356

42



3750

distance hydrogen bond simple 7998 182 140 792 4
3910 47


2903

distance NOE ambi 3067 69 10 5

1485 14


1413

distance NOE simple 18802 501 302 3409 50
9071 205


5182

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
153

10

76 1


66

distance symmetry simple 10









10

entry full
39284




29512


9772

exchange

3





3




intervector projection angle

1









1

line-broadening

1





1




molecular system

14





2


12

n/a

10



10






nomenclature mapping

9884


9884







other

4




4





peak

380

11 2
2 19
169 9 38

planarity

171 24




2


145

protocol structure calculation
14



2




9

pseudocontact shift

17

10
1
6




relaxation

3




2 1




sequence

24437

9372

10 6


15049

small-angle x-ray scattering

11





11




stereochemistry chirality
377 248 111 1


5


12

stereochemistry prochirality
82
68 1 1

7


1

stereospecific assignment

14

3 1

10




unknown

482 105 1 20
1 8 266
1
79


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

Contact the webmaster for help, if required. Saturday, May 25, 2019 9:56:28 PM GMT (wattos1)