CYANA Macro: garant: Difference between revisions

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== Parameters ==
== Parameters ==


; name=''string'': (default: $name or ''none'')
; name=''string'': (default: $name or ''blank'')
; runs=''integer'': (default: 1)
; runs=''integer'': (default: 1)
; sequence=''string'': (default: ''none'')
; sequence=''string'': (default: ''blank'')
; dref=''real'': (default: 4.0)
; dref=''real'': (default: 4.0)
; accuracy_H=''real'': (default: $max(tolerance(1),tolerance(2)))
; accuracy_H=''real'': (default: $max(tolerance(1),tolerance(2)))
; accuracy_N=''real'': (default: $tolerance(3))
; accuracy_N=''real'': (default: $tolerance(3))
; accuracy_C=''real'': (default: $tolerance(3))
; accuracy_C=''real'': (default: $tolerance(3))
; calibration=''string'': (default: ''none'')
; calibration=''string'': (default: ''blank'')
; garant=''string'': (default: garant)
; garant=''string'': (default: garant)
; assign=''string'': (default: assign)
; assign=''string'': (default: assign)
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== Description ==
== Description ==


Defined spectrum types:
Performs automated resonance assignment using the external program GARANT (Bartels et al., 1996; Bartels et al., 1997). Multiple ''runs'' of the program Garant with identical input data but different random number generator seed values can be executed. The input peak lists must have the name of the corresponding spectrum types:
                                                        w1    w2    w3    w4
                                                     
COSY ...... homonuclear COSY                           H    H
COSY     homonuclear COSY
TOCSY ..... homonuclear TOCSY                           H    H
TOCSY     homonuclear TOCSY
NOESY ..... homonuclear NOESY                           H    H
NOESY     homonuclear NOESY
D2OCOSY ... homonuclear COSY no H_AMI observed          H    H
D2OCOSY   homonuclear COSY in D<sub>2</sub>O
D2OTOCSY .. homonuclear TOCSY no H_AMI observed        H    H
D2OTOCSY homonuclear TOCSY in D<sub>2</sub>O
D2ONOESY .. homonuclear NOESY no H_AMI observed        H    H
D2ONOESY homonuclear NOESY in D<sub>2</sub>O
 
C13H1     [<sup>13</sup>C,<sup>1</sup>H]-COSY
C13H1 ..... [13C,1H]-COSY                               C    H
N15H1     [<sup>15</sup>N,<sup>1</sup>H]-COSY
N15H1 ..... [15N,1H]-COSY                               N    H
N15TOCSY 3D <sup>15</sup>N-correlated [<sup>1</sup>H,<sup>1</sup>H]-TOCSY
 
RELTOCSY 2D <sup>15</sup>N-correlated [<sup>1</sup>H,<sup>1</sup>H]-TOCSY
N15TOCSY .. 3D 15N-correlated [1H,1H]-TOCSY             N    HN    H
N15NOESY 3D <sup>15</sup>N-correlated [<sup>1</sup>H,<sup>1</sup>H]-NOESY
RELTOCSY .. 2D 15N-correlated [1H,1H]-TOCSY             N    H
C13NOESY 3D <sup>13</sup>C-correlated [<sup>1</sup>H,<sup>1</sup>H]-NOESY
N15NOESY .. 3D 15N-correlated [1H,1H]-NOESY             N    HN    H
C13NOED2O 3D <sup>13</sup>C-correlated [<sup>1</sup>H,<sup>1</sup>H]-NOESY
C13NOESY .. 3D 13C-correlated [1H,1H]-NOESY             C    H    H
CCNOESY   4D [<sup>13</sup>C,<sup>13</sup>C]-correlated [<sup>1</sup>H,<sup>1</sup>H]-NOESY
C13NOED2O . 3D 13C-correlated [1H,1H]-NOESY in D2O      C    H    H
CNNOESY   4D [<sup>13</sup>C,<sup>15</sup>N]-correlated [<sup>1</sup>H,<sup>1</sup>H]-NOESY
CCNOESY ... 4D [13C,13C]-correlated [1H,1H]-NOESY       C    H    H    C
NNNOESY   4D [<sup>15</sup>N,<sup>15</sup>N]-correlated [<sup>1</sup>H,<sup>1</sup>H]-NOESY
CNNOESY ... 4D [13C,15N]-correlated [1H,1H]-NOESY       C    H    HN    N
HNHB     heteronuclear HNHB experiment
NNNOESY ... 4D [15N,15N]-correlated [1H,1H]-NOESY       N    HN    HN    N
HNHA     heteronuclear HNHA experiment
 
HCCH24   HCCH-TOCSY
HNHB ...... heteronuclear HNHB experiment               N    HN    HB
HCCH7     HCCH-COSY
HNHA ...... heteronuclear HNHA experiment               N    HN    HA
CCH       CCH-TOCSY  
 
H_CA_NH   heteronuclear H(CA)NH experiment
HCCH24 .... HCCH-TOCSY with long mixing time            C    H    H
HNCA     heteronuclear HNCA experiment
HCCH7 ..... HCCH-TOCSY with short mixing time          C    H    H
HN_CO_CA heteronuclear HN(CO)CA experiment
CCH ....... CCH-TOCSY with long mixing time            H    C    C
HN_CA_CO heteronuclear HN(CA)CO experiment
 
HNCO     heteronuclear HNCO experiment
H_CA_NH ... heteronuclear H[CA]NH experiment           HA    N    HN
HCACO     heteronuclear H(CA)CO experiment
HNCA ...... heteronuclear HNCA experiment               HN    N    CA
HCA_CO_N heteronuclear H(CA)CON experiment
HN_CO_CA .. heteronuclear HN[CO]CA experiment           HN    N    CA
CBCANH   heteronuclear CBCANH experiment
HN_CA_CO .. heteronuclear HN[CA]CO experiment           HN    N    CO
CBCACONH heteronuclear CBCA(CO)NH experiment
HNCO ...... heteronuclear HNCO experiment               HN    N    CO
HBHACONH heteronuclear HBHA(CO)NH experiment
HCACO ..... heteronuclear HCACO experiment              HA    CA   CO
C_CO_NH   C(CCO)NH experiment
HCA_CO_N .. heteronuclear H[CA]CON experiment           HA    CO    N
HC_CO_NH H(CCO)NH experiment
CBCANH .... heteronuclear CBCANHN experiment           HN    N    CA/CB
HBCBCGHE  HBCBCGHE experiment for SAIL aromatics (Torizawa et al., 2005)
CBCACONH .. heteronuclear CBCA(CO)NHN experiment       HN    N    CA/CB
CBCGHE   CBCGHE experiment for SAIL aromatics (Torizawa et al., 2005)
HBHANH .... heteronuclear HBHANHN experiment            HN    N    HA/HB
HBHACONH .. heteronuclear HBHA(CO)NHN experiment       HN    N    HA/HB
 
C_CO_NH ... C(CCO)NH experiment                         HN    N    C
HC_CO_NH .. H(CCO)NH experiment                         HN   N    C

Latest revision as of 18:23, 12 January 2010

Parameters

name=string
(default: $name or blank)
runs=integer
(default: 1)
sequence=string
(default: blank)
dref=real
(default: 4.0)
accuracy_H=real
(default: $max(tolerance(1),tolerance(2)))
accuracy_N=real
(default: $tolerance(3))
accuracy_C=real
(default: $tolerance(3))
calibration=string
(default: blank)
garant=string
(default: garant)
assign=string
(default: assign)

Description

Performs automated resonance assignment using the external program GARANT (Bartels et al., 1996; Bartels et al., 1997). Multiple runs of the program Garant with identical input data but different random number generator seed values can be executed. The input peak lists must have the name of the corresponding spectrum types: 

COSY      homonuclear COSY
TOCSY     homonuclear TOCSY
NOESY     homonuclear NOESY
D2OCOSY   homonuclear COSY in D2O
D2OTOCSY  homonuclear TOCSY in D2O
D2ONOESY  homonuclear NOESY in D2O
C13H1     [13C,1H]-COSY	
N15H1     [15N,1H]-COSY	
N15TOCSY  3D 15N-correlated [1H,1H]-TOCSY
RELTOCSY  2D 15N-correlated [1H,1H]-TOCSY	
N15NOESY  3D 15N-correlated [1H,1H]-NOESY
C13NOESY  3D 13C-correlated [1H,1H]-NOESY
C13NOED2O 3D 13C-correlated [1H,1H]-NOESY
CCNOESY   4D [13C,13C]-correlated [1H,1H]-NOESY
CNNOESY   4D [13C,15N]-correlated [1H,1H]-NOESY
NNNOESY   4D [15N,15N]-correlated [1H,1H]-NOESY
HNHB      heteronuclear HNHB experiment
HNHA      heteronuclear HNHA experiment
HCCH24    HCCH-TOCSY
HCCH7     HCCH-COSY
CCH       CCH-TOCSY 
H_CA_NH   heteronuclear H(CA)NH experiment
HNCA      heteronuclear HNCA experiment
HN_CO_CA  heteronuclear HN(CO)CA experiment
HN_CA_CO  heteronuclear HN(CA)CO experiment
HNCO      heteronuclear HNCO experiment
HCACO     heteronuclear H(CA)CO experiment
HCA_CO_N  heteronuclear H(CA)CON experiment
CBCANH    heteronuclear CBCANH experiment
CBCACONH  heteronuclear CBCA(CO)NH experiment
HBHACONH  heteronuclear HBHA(CO)NH experiment
C_CO_NH   C(CCO)NH experiment
HC_CO_NH  H(CCO)NH experiment
HBCBCGHE  HBCBCGHE experiment for SAIL aromatics (Torizawa et al., 2005)
CBCGHE    CBCGHE experiment for SAIL aromatics (Torizawa et al., 2005)
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