 |
 |
Dear Wim, Currently the output for FormatConverter > Export > nmrDraw > peaks export menu > additional options > use naming system > cyana2.1 looks like this: REMARK SeriesTab Input: 120702_ccpnmr.tab_assigned_only.tab Output: series.tab REMARK Mode: Maximum Dimensions: 3 REMARK Input Region: X +/- 1 X-ZF: 64 REMARK Analysis Region: X +/- 0 REMARK Input Region: Y +/- 3 Y-ZF: 64 REMARK Analysis Region: Y +/- 0 REMARK Input Region: Z +/- 2 Z-ZF: 64 REMARK Analysis Region: Z +/- 0 VARS INDEX X_AXIS Y_AXIS Z_AXIS DX DY DZ X_PPM Y_PPM Z_PPM X_HZ Y_HZ Z_HZ XW YW ZW XW_HZ YW_HZ ZW_HZ X1 X3 Y1 Y3 Z1 Z3 HEIGHT DHEIGHT VOL PCHI2 TYPE ASS CLUSTID MEMCNT TROUBLE A_A0 A_A1 A_A2 A_A3 FORMAT %5d %9.3f %9.3f %9.3f %6.3f %6.3f %6.3f %8.3f %8.3f %8.3f %9.3f %9.3f %9.3f %7.3f %7.3f %7.3f %8.3f %8.3f %8.3f %4d %4d %4d %4d %4d %4d %13e %13e %13e %.5f %d %s %4d %4d %4d %7.4f %7.4f %7.4f %7.4f NULLVALUE -666 NULLSTRING * 19498 553.535 270.949 93.211 0.176 0.136 0.082 0.412 9.114 25.316 6589.704 1322.993 1213.680 0.364 0.994 0.273 4.339 4.855 3.556 547 559 264 276 88 98 5.122028e+06 5.333649e+04 4.648144e+06 0.00000 1 5.QD2;34.H;5.CD2 0 0 0 1.0000 0.6530 0.7387 0.4338 In fact I like the compressed output of the assignment as: 5.QD2;34.H;5.CD2 However, this residue is a LEU, and according to the Markley nomenclature this would read 5.MD2;34.H;5CD2. PS: We too, are very interested to get the line width of ccpnmr exported in the peak list here. This would be the variables XW_HZ, YW_HZ and ZW_HZ. These variables are not exported from via FormatConverter if recalculated in ccpnmr, as indicated by Mike. However, this issue is second to the assignment issue which is paramount for us. Do you think you could assist us on the convention used for the assignment? Tomorrow I could send you, to make things more straight forward, a complete list of the atom namecode as compiled in John L. Markley et al. in J. Mol. Biol (1998) 280, 933 - 952. Sincerely Dean ETH Zürich Dean Strotz Laboratorium f. Physikalische Chemie HCI F 217 Wolfgang-Pauli-Str. 10 8093 Zürich E-Mail: [log in to unmask]<mailto:[log in to unmask]>