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 8,775,143 parsed constraints in 6559 entries

Result table

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


175115 906 820 36328 13181 2788 45220 423 26867 6477 41626

angle

9 7




2



check completeness distance 5793






5793


check stereo assignment distance 5793






5793


check surplus distance 5811






5811


check violation dihedral angle 3663






3663


check violation distance 5807






5807


chemical shift
format 1 3



3





chemical shift
format 3 26



26





chemical shift

221



4 25 40

121

chemical shift anisotropy

12





1

11

chemical shift difference

6





6



comment

18576 1

6542 2738 9291


4

coordinate alignment tensor
3










coordinate ensemble
6043

1


1

6027

coordinate initial
26










coupling constant

222

30 20
1 8

146

dihedral angle

17127 337 198 5407 34 2 4318 67

6740

dihedral combo ambi
146

146







dipolar coupling

2191 19 1 35 2 3 752 24

1350

distance disulfide bond ambi 4




2


2

distance disulfide bond simple 410 2 10 96 6
200 1

94

distance general distance ambi 24258 1 1 16049

25


8181

distance general distance simple 2204 16 41 671 6
1085 12

363

distance hydrogen bond ambi 7638

5034

30


2574

distance hydrogen bond simple 5369 92 126 459 4
2639 37

1992

distance NOE ambi 1898 64 10 3

920 12

857

distance NOE simple 13079 226 282 2305 50
6358 141

3641

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
71

6

35 1

29

distance symmetry simple 10








10

entry full
25981




19508

6473

exchange

3





3



intervector projection angle

1








1

line-broadening

1





1



molecular system

13





2

11

n/a

8



8





nomenclature mapping

6513


6513






other

4




4




peak

269

9 2

10
4 36

planarity

91





2

89

protocol structure calculation
14



2



9

pseudocontact shift

13

10
1
2



relaxation

3




2 1



sequence

15338

6050

10 6

9272

small-angle x-ray scattering

8





8



stereochemistry chirality
245 133 99



2

11

stereochemistry prochirality
60
51
1

3

1

stereospecific assignment

15

4 1

10



unknown

89 8 1 13
1 7 20

37

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

Contact the webmaster for help, if required. Saturday, January 28, 2012 10:19:26 AM CST (wattos1)