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 13,522,993 parsed constraints in 10495 entries

Result table

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


271406 1963 904 55460 21101 2768 69526 891 41561 185 10315 66247

angle

11 9




2




check completeness distance 8899






8899



check stereo assignment distance 8907






8907



check surplus distance 8922






8922



check violation dihedral angle 5917






5917



check violation distance 8916






8916



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

26555 1

10554 2715 13281



4

coordinate alignment tensor
3











coordinate ensemble
9907 4
1


1


9876

coordinate initial
45





2




coupling constant

281

38 20
1 10


193

dihedral angle

27196 633 218 8506 34 2 6867 95


10814

dihedral combo ambi
153

153








dipolar coupling

3469 28 1 80 2 3 1199 43


2108

distance disulfide bond ambi 4




2



2

distance disulfide bond simple 426 2 10 100 6
208 1


98

distance general distance ambi 35723 1 1 23640

71



12009

distance general distance simple 2977 47 41 879 6
1456 16


518

distance hydrogen bond ambi 11663

7698

43



3922

distance hydrogen bond simple 8400 205 140 828 4
4098 50


3055

distance NOE ambi 3275 69 10 5

1586 14


1515

distance NOE simple 19612 553 303 3565 50
9438 213


5408

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
41423




31117


10306

exchange

3





3




intervector projection angle

1









1

line-broadening

1





1




molecular system

14





2


12

n/a

10



10






nomenclature mapping

10421


10421







other

6




6





peak

384

11 2
2 21
171 9 38

planarity

207 35




3


169

protocol structure calculation
14



2




9

pseudocontact shift

17

10
1
6




relaxation

3




2 1




sequence

26084

9909

10 6


16159

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

539 111 1 20
1 8 311
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, October 28, 2020 2:44:03 AM GMT (wattos1)