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 9,877,006 parsed constraints in 7285 entries

Result table

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


194520 1061 824 40281 14627 2779 49996 447 30038 126 7210 46711

angle

11 9




2




check completeness distance 6462






6462



check stereo assignment distance 6467






6467



check surplus distance 6483






6483



check violation dihedral angle 4148






4148



check violation distance 6478






6478



chemical shift
format 1 3



3






chemical shift
format 3 26



26






chemical shift

230



4 25 42
4
126

chemical shift anisotropy

12





1


11

chemical shift difference

6





6




comment

20016 1

7270 2729 10012



4

coordinate alignment tensor
3











coordinate ensemble
6784

1


1


6767

coordinate initial
31











coupling constant

249

35 20
1 9


165

dihedral angle

19216 390 199 6033 34 2 4844 67


7620

dihedral combo ambi
154

154








dipolar coupling

2659 27 1 39 2 3 913 25


1644

distance disulfide bond ambi 4




2



2

distance disulfide bond simple 426 2 10 100 6
208 1


98

distance general distance ambi 26810 1 1 17733

34



9040

distance general distance simple 2339 17 41 705 6
1152 14


394

distance hydrogen bond ambi 8471

5586

31



2854

distance hydrogen bond simple 5952 103 126 529 4
2927 41


2202

distance NOE ambi 2159 69 10 3

1045 12


977

distance NOE simple 14418 276 284 2531 50
7023 143


4035

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
79

6

39 1


33

distance symmetry simple 10









10

entry full
28915




21709


7206

exchange

3





3




intervector projection angle

1









1

line-broadening

1





1




molecular system

14





2


12

n/a

8



8






nomenclature mapping

7231


7231







other

4




4





peak

315

9 2

12
121 4 37

planarity

102 2




2


98

protocol structure calculation
14



2




9

pseudocontact shift

13

10
1
2




relaxation

3




2 1




sequence

17291

6786

10 6


10489

small-angle x-ray scattering

11





11




stereochemistry chirality
265 152 99 1


2


11

stereochemistry prochirality
61
52
1

3


1

stereospecific assignment

15

4 1

10




unknown

120 12 1 16
1 7 27
1
54

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

Contact the webmaster for help, if required. Wednesday, June 19, 2013 6:18:35 AM CDT (wattos1)