######################### # 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 30338 _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 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 8.547 4.395 1 T -2.701e+05 0.00e+00 a 0 H.3 HA.2 2 8.551 4.191 1 T -3.232e+05 0.00e+00 a 0 H.3 HA.3 3 8.178 4.564 1 T -2.266e+05 0.00e+00 a 0 H.1 HA.7 4 8.182 4.188 1 T -2.761e+05 0.00e+00 a 0 H.1 HA.3 5 8.182 3.988 1 T -1.979e+05 0.00e+00 a 0 H.1 HA3.1 6 8.264 4.015 1 T -3.099e+05 0.00e+00 a 0 H.6 HA.5 7 8.258 4.170 1 T -2.610e+05 0.00e+00 a 0 H.6 HA.6 8 8.117 4.015 1 T -2.993e+05 0.00e+00 a 0 - - 9 8.180 3.854 1 T -8.865e+05 0.00e+00 a 0 H.1 HA2.1 10 8.182 3.900 1 T -2.273e+05 0.00e+00 a 0 - - 11 8.210 3.855 1 T -4.834e+05 0.00e+00 a 0 H.2 HA2.1 12 8.102 4.173 1 T -1.510e+05 0.00e+00 a 0 H.7 HA.6 13 8.122 1.850 1 T -3.161e+05 0.00e+00 a 0 H.5 HB.5 14 8.263 1.851 1 T -2.103e+05 0.00e+00 a 0 H.6 HB.5 15 8.552 1.722 1 T -2.646e+05 0.00e+00 a 0 H.3 HB2.3 16 8.547 1.507 1 T -3.537e+05 0.00e+00 a 0 H.3 HB2.2 17 8.215 1.506 1 T -3.600e+05 0.00e+00 a 0 H.2 HB2.2 18 8.122 1.153 1 T -1.768e+05 0.00e+00 a 0 H.5 HG12.5 19 8.122 0.794 1 T -1.108e+05 0.00e+00 a 0 H.5 QD1.5 20 8.260 1.122 1 T -1.882e+05 0.00e+00 a 0 H.6 HG1.6 21 8.258 0.885 1 T -1.361e+05 0.00e+00 a 0 H.6 QG2.5 22 8.122 1.420 1 T -1.351e+05 0.00e+00 a 0 H.5 HG13.5 23 8.107 4.565 1 T -1.412e+05 0.00e+00 a 0 H.7 HA.7 24 8.552 8.190 1 T -3.519e+05 0.00e+00 a 0 H.3 H.4 25 8.262 8.115 1 T -3.339e+05 0.00e+00 a 0 H.6 H.5 26 8.115 8.261 1 T -1.831e+05 0.00e+00 a 0 H.5 H.6 27 8.183 8.551 1 T -2.572e+05 0.00e+00 a 0 H.1 H.3 28 3.904 4.007 1 T -7.206e+05 0.00e+00 a 0 - - 29 4.006 1.851 1 T -1.327e+05 0.00e+00 a 0 - - 30 4.184 1.722 1 T -1.581e+05 0.00e+00 a 0 HA.3 HB2.3 31 4.400 1.512 1 T -1.756e+05 0.00e+00 a 0 HA.2 HB2.2 32 4.173 1.123 1 T -2.916e+05 0.00e+00 a 0 HA.6 HG1.6 33 4.230 1.125 1 T -2.423e+05 0.00e+00 a 0 - - 34 4.014 0.880 1 T -2.353e+05 0.00e+00 a 0 HA.5 QG2.5 35 1.849 0.793 1 T -3.113e+05 0.00e+00 a 0 HB.5 QD1.5 36 1.968 0.871 1 T -5.047e+05 0.00e+00 a 0 - - 37 1.726 0.793 1 T -1.245e+05 0.00e+00 a 0 HB2.3 QD1.2 38 4.015 0.792 1 T -1.823e+05 0.00e+00 a 0 HA.5 QD1.5 39 3.286 0.793 1 T -1.005e+05 0.00e+00 a 0 - - 40 1.408 0.793 1 T -5.937e+05 0.00e+00 a 0 HG13.5 QD1.5 41 1.504 0.793 1 T -1.555e+06 0.00e+00 a 0 HG.2 QD1.2 42 1.504 0.835 1 T -1.791e+06 0.00e+00 a 0 HG.2 QD2.2 43 1.723 0.841 1 T -3.579e+05 0.00e+00 a 0 HB2.3 QD2.2 44 1.866 0.878 1 T -4.094e+05 0.00e+00 a 0 - - 45 1.400 1.146 1 T -1.276e+06 0.00e+00 a 0 - - 46 1.123 0.794 1 T -3.507e+05 0.00e+00 a 0 HG1.6 QD1.5 47 1.122 0.880 1 T -3.607e+05 0.00e+00 a 0 HG1.6 QG2.5 48 1.159 0.882 1 T -1.878e+05 0.00e+00 a 0 HG12.5 QG2.5 49 0.884 0.793 1 T -1.173e+05 0.00e+00 a 0 QG2.5 QD1.5 50 1.850 1.422 1 T -2.302e+05 0.00e+00 a 0 HB.5 HG13.5 ; 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 . . 30338 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 30338 _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 4 _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 3.856 45.594 1 T 1.092e+06 0.00e+00 a 0 HA2.1 CA.1 2 4.394 55.150 1 T 3.770e+05 0.00e+00 a 0 HA.2 CA.2 3 4.190 55.697 1 T 4.364e+05 0.00e+00 a 0 HA.3 CA.3 4 4.016 62.618 1 T 5.290e+05 0.00e+00 a 0 HA.5 CA.5 5 4.173 62.976 1 T 5.286e+05 0.00e+00 a 0 HA.6 CA.6 6 4.212 68.899 1 T 3.471e+05 0.00e+00 a 0 HB.6 CB.6 7 3.888 45.000 1 T 1.638e+05 0.00e+00 a 0 HA2.4 CA.4 8 4.563 53.940 1 T 1.677e+05 0.00e+00 a 0 HA.7 - 9 1.851 38.318 1 T 3.546e+05 0.00e+00 a 0 HB.5 CB.5 10 1.719 41.561 1 T 2.281e+05 0.00e+00 a 0 - - 11 2.688 39.713 1 T 2.329e+05 0.00e+00 a 0 HB2.7 CB.7 12 2.743 39.713 1 T 4.194e+05 0.00e+00 a 0 - - 13 1.509 42.504 1 T 4.973e+05 0.00e+00 a 0 HB2.2 CB.2 14 1.500 26.986 1 T 4.686e+05 0.00e+00 a 0 HG.2 CG.2 15 1.125 21.819 1 T 1.422e+06 0.00e+00 a 0 HG1.6 - 16 0.882 17.513 1 T 1.293e+06 0.00e+00 a 0 QG2.5 CG2.5 17 0.794 12.723 1 T 1.039e+06 0.00e+00 a 0 QD1.5 CD1.5 18 0.797 23.251 1 T 2.825e+06 0.00e+00 a 0 QD1.2 CD1.2 19 0.841 24.845 1 T 3.091e+06 0.00e+00 a 0 QD2.2 - 20 1.908 23.999 1 T 3.214e+05 0.00e+00 a 0 - - 21 1.972 23.716 1 T 2.646e+05 0.00e+00 a 0 - - 22 0.834 17.500 1 T 1.877e+05 0.00e+00 a 0 - - ; 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 . . 30338 2 2 . . C 13 C-aliphatic . . 100 ppm . . . 50 . . 30338 2 stop_ save_