Index of /ftp/pub/bmrb/entry_lists/timedomain_entries/bmr19213/timedomain_data/ass
PixJ:
Me-PCB labeled CH vs. CH/CH2/CH3 - no difference...
- strong signal in 5-ALA 13C @ 63/3.7 also present in the Me-PCB, therefore it's C12
- signal at 6.1/102.2 in Pb dissapears in Pg
***
sort +30 hnco > hnco.sort
delete entries like xY35 (conf. exch.)
sort +0n hnco.sort > junk
bb only (not needed):
pipe2pipp.tcl > pixj_bb.pipp
*** combine all:
1. use a maxDiff(HN) of 0.02 ppm to check for errors
2. change it to 0.1 ppm to use the hnco amide shifts):
pipe2pipp_sc.tcl > pixj.shifts
*** talos+:
pipp2talos.tcl pixj.shifts > pixj.tab
talos+ -in pixj.tab -check
Chemical shift outlier checking...
14 A C Secondary Shift: 3.993 Limit: 3.727
17 E C Secondary Shift: -5.660 Limit: -4.435
18 T CA Secondary Shift: 4.859 Limit: 4.660
20 V N Secondary Shift: -13.121 Limit: -11.301
29 C HA Secondary Shift: 1.132 Limit: 1.047
29 C CA Secondary Shift: -4.142 Limit: -3.445
31 R HA Secondary Shift: 1.171 Limit: 1.047
32 V HA Secondary Shift: 1.062 Limit: 1.047
33 I HA Secondary Shift: 1.099 Limit: 1.047
41 Y HA Secondary Shift: -1.301 Limit: -1.080
41 Y CB Secondary Shift: -4.108 Limit: -3.765
43 G C Secondary Shift: -3.941 Limit: -3.725
48 E CB Secondary Shift: 6.588 Limit: 6.317
50 V HA Secondary Shift: 1.241 Limit: 1.047
50 V CA Secondary Shift: -3.643 Limit: -3.445
54 W CA Secondary Shift: -3.686 Limit: -3.445
64 D CA Secondary Shift: -3.840 Limit: -3.445
67 F CA Secondary Shift: 5.265 Limit: 4.660
72 V CA Secondary Shift: 5.743 Limit: 4.660
74 A C Secondary Shift: 4.712 Limit: 3.727
75 Y CA Secondary Shift: 6.048 Limit: 4.660
79 R C Secondary Shift: -5.300 Limit: -4.435
100 R CA Secondary Shift: 5.178 Limit: 4.660
104 V HA Secondary Shift: -1.120 Limit: -1.080
107 N HA Secondary Shift: 1.260 Limit: 1.047
107 N C Secondary Shift: -4.669 Limit: -4.435
110 V HA Secondary Shift: 1.240 Limit: 1.047
110 V CA Secondary Shift: -5.517 Limit: -3.445
111 P CB Secondary Shift: 2.783 Limit: 2.771
119 F N Secondary Shift: 10.711 Limit: 10.047
120 G C Secondary Shift: -5.724 Limit: -3.725
123 I HA Secondary Shift: 1.162 Limit: 1.047
125 H HA Secondary Shift: 1.323 Limit: 1.047
125 H CA Secondary Shift: -3.473 Limit: -3.445
125 H CB Secondary Shift: 6.629 Limit: 6.317
127 A N Secondary Shift: 10.407 Limit: 10.047
131 R C Secondary Shift: -4.961 Limit: -4.435
135 E CA Secondary Shift: 4.861 Limit: 4.660
138 I CA Secondary Shift: 5.163 Limit: 4.660
147 T CA Secondary Shift: 4.735 Limit: 4.660
149 S CA Secondary Shift: 5.406 Limit: 4.660
154 R C Secondary Shift: -5.478 Limit: -4.435
Chemical shift referencing checking...
Estimated CA shift referencing offset 0.163 ppm (fitting error: 0.121, size: 75)
Estimated CB shift referencing offset 0.163 ppm (fitting error: 0.121, size: 75)
Estimated HA shift referencing offset -0.017 ppm (fitting error: 0.044, size: 67)
Estimated C' shift referencing offset -0.781 ppm (fitting error: 0.201, size: 64)
pipp2col.tcl pixj-01-ccc.shifts_corrected > pixj-01-ccc.shifts_corrected.col