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 10,577,823 parsed constraints in 7851 entries

Result table

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


208102 1234 824 42972 15749 2766 53501 519 32025 129 7744 50210

angle

11 9




2




check completeness distance 6884






6884



check stereo assignment distance 6892






6892



check surplus distance 6906






6906



check violation dihedral angle 4443






4443



check violation distance 6900






6900



chemical shift
format 1 3



3






chemical shift
format 3 26



26






chemical shift

237



5 29 44
4
126

chemical shift anisotropy

12





1


11

chemical shift difference

6





6




comment

21127 1

7839 2715 10568



4

coordinate alignment tensor
3











coordinate ensemble
7317

1


1


7300

coordinate initial
33





2




coupling constant

254

35 20
1 9


170

dihedral angle

20604 432 199 6440 34 2 5206 73


8191

dihedral combo ambi
154

154








dipolar coupling

2882 27 1 51 2 3 992 33


1768

distance disulfide bond ambi 4




2



2

distance disulfide bond simple 426 2 10 100 6
208 1


98

distance general distance ambi 28468 1 1 18830

42



9593

distance general distance simple 2512 28 41 738 6
1235 15


437

distance hydrogen bond ambi 9032

5960

31



3041

distance hydrogen bond simple 6418 126 126 586 4
3149 42


2365

distance NOE ambi 2338 69 10 4

1132 12


1064

distance NOE simple 15386 322 284 2707 50
7481 152


4311

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
105

6

52 1


46

distance symmetry simple 10









10

entry full
31082




23342


7740

exchange

3





3




intervector projection angle

1









1

line-broadening

1





1




molecular system

14





2


12

n/a

8



8






nomenclature mapping

7784


7784







other

4




4





peak

323

9 2

16
124 4 38

planarity

122 5




2


115

protocol structure calculation
14



2




9

pseudocontact shift

13

10
1
2




relaxation

3




2 1




sequence

18737

7320

10 6


11401

small-angle x-ray scattering

11





11




stereochemistry chirality
288 173 99 1


4


11

stereochemistry prochirality
63
52
1

5


1

stereospecific assignment

15

4 1

10




unknown

196 39 1 16
1 7 62
1
68


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

Contact the webmaster for help, if required. Wednesday, July 23, 2014 7:15:04 PM CDT (wattos1)