CYANA Macro: noeassign

Parameters

peaks=string (required)

format=string

(default: none)

prot=string (required)

cycles=integer range

(default: 1..7)

combination=integer range

(default: 1..2)

keep=string

(default: none)

confine=real

(default: 1.0E10)

calculation=string

(default: structcalc)

autoaco

shiftassign

multiple

stereoexpand

details

Description

Performs a complete structure calculation with several cycles of automated NOE assignment (Herrmann et al., 2002) according to the following parameters:

peaks

Names of the input NOESY peak lists. Multiple peak list names must be separated by commas without blanks before or after a comma. Peak list names with the extension .xpk refer to NMRView peak lists, otherwise XEASY format peak lists with default extension .peaks are assumed.

format : Order of the dimensions in each of the peak lists given by the parameter peaks. Multiple format declarations, given in the same order as the corresponding peak list names in the peaks parameter, must be separated by commas without blanks before or after a comma. The order of dimensions of a peak list is given by a string with one of character for each dimension. H and h denote ¹H dimensions, N or C stand for the dimension of the ¹³C or ¹⁵N nucleus that is covalently bound to the proton of the H dimension in 3D and 4D NOESY spectra, and n or c stand for the dimension of the ¹³C or ¹⁵N nucleus that is covalently bound to the proton of the h dimension in 4D NOESY spectra. For instance, the format string ChH for a 3D NOESY spectrum indicates that the three dimensions in the peak list correspond, in this order, to ¹³C, the “free” ¹H, and the ¹H that is bound to the ¹³C of the first dimension. The format parameter is optional if the order of the dimensions in the peak lists can be determined otherwise, i.e. if either all peak lists are 2D, or if format declarations are included in the peak lists with “#CYANAFORMAT” entries, or if the program can unambiguously deduce the correct ordering of the dimensions from assigned peaks in the peak lists. In general, it is most convenient to declare the order of the dimensions in the peak list by a “#CYANAFORMAT” statement.

prot : Names of the input chemical shift lists. Multiple chemical shift list names must be separated by commas without blanks before or after a comma. The default extension for chemical shift list names is .prot. Each chemical shift list is used for the corresponding peak list given in the peaks parameter. If less chemical shift lists are given than there are peak lists, then the last chemical shift list is used for all remaining peak lists. In particular, it is possible, and recommended, to use a single chemical shift list for all peak lists.