######################### # Spectral peak lists # ######################### save_spectral_peak_list_1 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_1 _Spectral_peak_list.Entry_ID 30344 _Spectral_peak_list.ID 1 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 1 _Spectral_peak_list.Experiment_name '2D 1H-13C HSQC' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID . _Spectral_peak_list.Assigned_chem_shift_list_label . _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; # Number of dimensions 2 # INAME 1 H # INAME 2 C # CYANAFORMAT HC 1 4.584 63.999 1 T 2.199e+05 0.00e+00 a 0 HA.3 CA.3 2 4.523 57.091 1 T 3.536e+05 0.00e+00 a 0 HA.2 CA.2 3 4.486 54.771 1 T 2.279e+05 0.00e+00 a 0 HA.4 CA.4 4 4.356 52.941 1 T 5.189e+05 0.00e+00 a 0 HA.6 CA.6 5 4.271 59.546 1 T 5.572e+05 0.00e+00 a 0 HA.5 CA.5 6 3.799 50.448 1 T 9.588e+05 0.00e+00 a 0 HA3.1 - 7 3.799 46.230 1 T 2.813e+05 0.00e+00 a 0 HA3.1 CA.1 8 3.621 46.204 1 T 3.684e+05 0.00e+00 a 0 HA2.1 CA.1 9 3.069 40.473 1 T 6.070e+05 0.00e+00 a 0 HB2.5 CB.5 10 2.960 40.420 1 T 2.778e+05 0.00e+00 a 0 HB3.5 CB.5 11 3.748 63.921 1 T 1.417e+06 0.00e+00 a 0 HB2.2 CB.2 12 1.638 42.670 1 T 2.807e+05 0.00e+00 a 0 HB2.4 CB.4 13 2.697 37.059 1 T 3.922e+05 0.00e+00 a 0 HB3.6 CB.6 14 2.644 37.059 1 T 3.791e+05 0.00e+00 a 0 HB2.6 CB.6 15 2.156 33.876 1 T 6.782e+05 0.00e+00 a 0 HB2.3 CB.3 16 1.450 42.866 1 T 5.538e+05 0.00e+00 a 0 HG.4 - 17 1.450 27.304 1 T 1.768e+05 0.00e+00 a 0 HG.4 CG.4 18 1.949 24.245 1 T 2.572e+05 0.00e+00 a 0 HG2.3 CG.3 19 0.803 24.908 1 T 2.529e+06 0.00e+00 a 0 QD1.4 CD1.4 20 3.566 50.284 1 T 4.485e+05 0.00e+00 a 0 HD3.3 CD.3 21 3.484 50.284 1 T 2.621e+05 0.00e+00 a 0 HD2.3 CD.3 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 H . . 12 ppm . . . 4.7 . . 30344 1 2 . . C 13 C . . 160 ppm . . . 10 . . 30344 1 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peak_list_2 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_2 _Spectral_peak_list.Entry_ID 30344 _Spectral_peak_list.ID 2 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 5 _Spectral_peak_list.Experiment_name '2D 1H-1H ROESY' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID . _Spectral_peak_list.Assigned_chem_shift_list_label . _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; # Number of dimensions 2 # INAME 1 H # INAME 2 H # CYANAFORMAT HH 1 8.468 4.486 1 T -2.630e+05 0.00e+00 a 0 H.5 HA.4 2 8.139 3.566 1 T -9.597e+04 0.00e+00 a 0 H.4 HD3.3 3 8.299 4.266 1 T -2.433e+05 0.00e+00 a 0 H.6 HA.5 4 7.473 4.356 1 T -1.597e+05 0.00e+00 a 0 H.1 HA.6 5 8.170 3.621 1 T -3.661e+05 0.00e+00 a 0 H.2 HA2.1 6 7.180 4.266 1 T -3.084e+05 0.00e+00 a 0 QD.5 HA.5 8 8.466 4.263 1 T -2.010e+05 0.00e+00 a 0 H.5 HA.5 13 8.468 7.343 1 T 8.380e+04 0.00e+00 a 0 - - 14 8.468 7.190 1 T -1.160e+05 0.00e+00 a 0 - - 15 8.468 8.140 1 T -1.416e+05 0.00e+00 a 0 H.5 H.4 18 7.181 3.068 1 T -5.036e+05 0.00e+00 a 0 QD.5 HB2.5 19 7.181 2.968 1 T -4.358e+05 0.00e+00 a 0 QD.5 HB3.5 20 8.468 1.449 1 T -2.571e+05 0.00e+00 a 0 H.5 HG.4 21 8.139 1.450 1 T -1.364e+05 0.00e+00 a 0 H.4 HG.4 22 8.139 1.638 1 T -2.245e+05 0.00e+00 a 0 H.4 HB2.4 23 8.172 3.751 1 T -4.486e+05 0.00e+00 a 0 H.2 HB2.2 24 8.170 4.524 1 T -1.481e+05 0.00e+00 a 0 H.2 HA.2 25 8.139 4.524 1 T -1.557e+05 0.00e+00 a 0 H.4 HA.2 26 8.297 7.471 1 T -1.419e+05 0.00e+00 a 0 H.6 H.1 27 8.299 4.353 1 T -1.428e+05 0.00e+00 a 0 H.6 HA.6 28 7.471 3.617 1 T -3.220e+05 0.00e+00 a 0 H.1 HA2.1 29 8.466 3.071 1 T -2.481e+05 0.00e+00 a 0 H.5 HB2.5 30 8.466 2.972 1 T -2.583e+05 0.00e+00 a 0 H.5 HB3.5 32 8.273 8.139 1 T 1.652e+05 0.00e+00 a 0 - - 33 8.466 8.389 1 T 1.799e+05 0.00e+00 a 0 - - 34 3.480 1.949 1 T -2.312e+05 0.00e+00 a 0 HD2.3 HG2.3 35 2.143 1.652 1 T -5.408e+05 0.00e+00 a 0 HB2.3 HG3.3 36 2.150 1.949 1 T -1.134e+05 0.00e+00 a 0 HB2.3 HG2.3 38 1.949 1.652 1 T -9.613e+05 0.00e+00 a 0 HG2.3 HG3.3 39 3.569 1.652 1 T -2.341e+05 0.00e+00 a 0 HD3.3 HG3.3 40 3.572 1.948 1 T -1.031e+05 0.00e+00 a 0 HD3.3 HG2.3 42 1.652 1.448 1 T -2.228e+05 0.00e+00 a 0 HG3.3 HG.4 43 1.652 0.841 1 T -1.580e+05 0.00e+00 a 0 - - 44 8.300 2.972 1 T -6.995e+04 0.00e+00 a 0 H.6 HB3.5 45 8.468 1.637 1 T -8.487e+04 0.00e+00 a 0 H.5 HB2.4 47 8.300 7.173 1 T -7.623e+04 0.00e+00 a 0 H.6 QD.5 49 3.601 4.122 1 T -6.464e+05 0.00e+00 a 0 - - 50 8.139 4.476 1 T -2.872e+04 0.00e+00 a 0 H.4 HA.4 51 4.524 3.750 1 T -1.838e+05 0.00e+00 a 0 - - 53 3.485 1.662 1 T -3.193e+04 0.00e+00 a 0 HD2.3 HG3.3 54 2.146 4.582 1 T -4.370e+05 0.00e+00 a 0 HB2.3 HA.3 57 2.145 3.492 1 T -9.444e+04 0.00e+00 a 0 HB2.3 HD2.3 58 1.954 3.492 1 T -2.480e+05 0.00e+00 a 0 HG2.3 HD2.3 59 1.954 3.571 1 T -1.059e+05 0.00e+00 a 0 HG2.3 HD3.3 60 2.183 1.651 1 T 1.126e+05 0.00e+00 a 0 HB3.3 HG3.3 61 2.183 4.581 1 T -1.154e+05 0.00e+00 a 0 HB3.3 HA.3 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 H . . 12 ppm . . . 4.7 . . 30344 2 2 . . H 1 H . . 12 ppm . . . 4.7 . . 30344 2 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peak_list_3 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_3 _Spectral_peak_list.Entry_ID 30344 _Spectral_peak_list.ID 3 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 2 _Spectral_peak_list.Experiment_name '2D 1H-1H TOCSY 80' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID . _Spectral_peak_list.Assigned_chem_shift_list_label . _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; # Number of dimensions 2 # INAME 1 H # INAME 2 H # CYANAFORMAT HH 1 8.139 4.487 1 T 4.856e+05 0.00e+00 a 0 H.4 HA.4 2 8.468 4.269 1 T 3.519e+05 0.00e+00 a 0 H.5 HA.5 4 8.468 3.068 1 T 2.241e+05 0.00e+00 a 0 H.5 HB2.5 5 8.468 2.964 1 T 2.509e+05 0.00e+00 a 0 H.5 HB3.5 7 3.483 1.947 1 T 2.282e+05 0.00e+00 a 0 HD2.3 HG2.3 8 3.485 1.664 1 T 1.252e+05 0.00e+00 a 0 HD2.3 HG3.3 9 3.565 2.154 1 T 4.704e+05 0.00e+00 a 0 HD3.3 HB2.3 10 3.562 1.946 1 T 2.540e+05 0.00e+00 a 0 HD3.3 HG2.3 11 3.565 1.663 1 T 2.860e+05 0.00e+00 a 0 HD3.3 HG3.3 12 8.299 4.356 1 T 2.902e+05 0.00e+00 a 0 H.6 HA.6 13 8.300 2.645 1 T 8.729e+05 0.00e+00 a 0 H.6 HB2.6 14 8.300 2.698 1 T 9.488e+05 0.00e+00 a 0 H.6 HB3.6 15 8.138 1.639 1 T 4.354e+05 0.00e+00 a 0 H.4 HB2.4 16 8.138 1.449 1 T 4.189e+05 0.00e+00 a 0 H.4 HG.4 17 8.138 0.804 1 T 1.503e+05 0.00e+00 a 0 H.4 QD1.4 18 7.473 3.621 1 T 6.724e+05 0.00e+00 a 0 H.1 HA2.1 19 7.472 3.797 1 T 1.019e+06 0.00e+00 a 0 H.1 HA3.1 20 8.170 4.523 1 T 3.941e+05 0.00e+00 a 0 H.2 HA.2 21 8.171 3.749 1 T 7.283e+05 0.00e+00 a 0 H.2 HB2.2 22 7.186 4.265 1 T 2.826e+03 0.00e+00 a 0 - - 23 8.468 7.343 1 T 7.790e+03 0.00e+00 a 0 - - 24 8.468 7.190 1 T -5.955e+03 0.00e+00 a 0 H.5 QD.5 25 8.468 8.140 1 T 3.948e+03 0.00e+00 a 0 H.5 H.4 28 7.180 7.181 1 T 3.397e+06 0.00e+00 a 0 QD.5 QD.5 29 7.203 7.203 1 T 1.496e+06 0.00e+00 a 0 - - 30 7.249 7.251 1 T 4.292e+06 0.00e+00 a 0 - - 33 8.468 1.449 1 T -2.326e+03 0.00e+00 a 0 H.5 HG.4 34 2.152 1.950 1 T 3.847e+05 0.00e+00 a 0 HB2.3 HG2.3 38 2.146 4.582 1 T 5.136e+05 0.00e+00 a 0 HB2.3 HA.3 39 2.146 4.582 1 T 5.136e+05 0.00e+00 a 0 - - 40 2.145 3.492 1 T 4.849e+05 0.00e+00 a 0 - - 41 1.954 3.492 1 T 1.409e+05 0.00e+00 a 0 - - 42 2.150 1.660 1 T 3.620e+05 0.00e+00 a 0 HB2.3 HG3.3 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 H . . 12 ppm . . . 4.7 . . 30344 3 2 . . H 1 H . . 12 ppm . . . 4.7 . . 30344 3 stop_ save_