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 4,737,446 parsed constraints in 4102 entries

Result table

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


108041 523 806 20905 8277 2688 28593 415 14287 8130 23226

angle

9 7




2



check completeness distance 3567






3567


check stereo assignment distance 3578






3578


check surplus distance 3572






3572


check violation distance 3570






3570


chemical shift
format 1 7



7





chemical shift
format 3 26



26





chemical shift

165



4 14 37

89

chemical shift anisotropy

8








8

comment

13474 1

4093 2638 6738


4

coordinate alignment tensor
1










coordinate ensemble
9

1







coordinate initial
2










coupling constant

147

15 20
1 6

105

dihedral angle

13073 197 195 4434 34 2 2317 64

5811

dipolar coupling

1876 5 1 610 2 3 323 19

912

distance disulfide bond simple 270 2 10 46 6
130 1

74

distance general distance ambi 21550
1 10332

13


11204

distance general distance simple 914 9 41 132 6
440 13

264

distance hydrogen bond ambi 48

2

24


22

distance hydrogen bond simple 3600 55 122 240 4
1757 33

1369

distance NOE ambi 1282 27 10 3

629 10

603

distance NOE simple 8238 141 278 993 50
3953 127

2627

distance NOE build-up simple 8








8

distance NOE not seen ambi 4




2


2

distance NOE not seen simple 16




7


7

distance symmetry simple 7








7

entry full
20363




12233

8130

exchange

3





3



intervector projection angle

1








1

line-broadening

1





1



molecular system

13





2

11

n/a

4



4





nomenclature mapping

4058


4058






other

2




2




peak

136

8 2

68

28

planarity

50








50

protocol structure calculation
10



2



5

pseudocontact shift

13

10
1
2



sequence

4091

4076

9 6



stereochemistry chirality
187 79 98



2

8

stereochemistry prochirality
56
49
1

1

1

stereospecific assignment

10

2 1

7



unknown

22
1 1
1 1 11

6

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

Contact the webmaster for help, if required. Thursday, November 20, 2008 9:32:11 PM CST (wattos2)