######################### # Spectral peak lists # ######################### save_spectral_peaks_1D_1H_set01 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peaks_1D_1H_set01 _Spectral_peak_list.Entry_ID bmse001249 _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 '1D 1H' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $chem_shift_set01 _Spectral_peak_list.Details 'F1: 1H' _Spectral_peak_list.Text_data_format . _Spectral_peak_list.Text_data . 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 'Full H' . . 16.03 ppm . . . . . . bmse001249 1 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 3 $software_topspin . . bmse001249 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Peak_ID _Spectral_transition.Figure_of_merit _Spectral_transition.Details _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 . . . bmse001249 1 2 . . . bmse001249 1 3 . . . bmse001249 1 4 . . . bmse001249 1 5 . . . bmse001249 1 6 . . . bmse001249 1 7 . . . bmse001249 1 8 . . . bmse001249 1 9 . . . bmse001249 1 10 . . . bmse001249 1 11 . . . bmse001249 1 12 . . . bmse001249 1 13 . . . bmse001249 1 14 . . . bmse001249 1 15 . . . bmse001249 1 16 . . . bmse001249 1 17 . . . bmse001249 1 18 . . . bmse001249 1 19 . . . bmse001249 1 20 . . . bmse001249 1 21 . . . bmse001249 1 22 . . . bmse001249 1 23 . . . bmse001249 1 24 . . . bmse001249 1 25 . . . bmse001249 1 26 . . . bmse001249 1 27 . . . bmse001249 1 28 . . . bmse001249 1 29 . . . bmse001249 1 30 . . . bmse001249 1 31 . . . bmse001249 1 32 . . . bmse001249 1 33 . . . bmse001249 1 34 . . . bmse001249 1 35 . . . bmse001249 1 36 . . . bmse001249 1 37 . . . bmse001249 1 38 . . . bmse001249 1 39 . . . bmse001249 1 40 . . . bmse001249 1 41 . . . bmse001249 1 42 . . . bmse001249 1 43 . . . bmse001249 1 44 . . . bmse001249 1 45 . . . bmse001249 1 46 . . . bmse001249 1 47 . . . bmse001249 1 48 . . . bmse001249 1 49 . . . bmse001249 1 50 . . . bmse001249 1 51 . . . bmse001249 1 52 . . . bmse001249 1 53 . . . bmse001249 1 54 . . . bmse001249 1 55 . . . bmse001249 1 56 . . . bmse001249 1 57 . . . bmse001249 1 58 . . . bmse001249 1 59 . . . bmse001249 1 60 . . . bmse001249 1 61 . . . bmse001249 1 62 . . . bmse001249 1 63 . . . bmse001249 1 64 . . . bmse001249 1 65 . . . bmse001249 1 66 . . . bmse001249 1 67 . . . bmse001249 1 68 . . . bmse001249 1 69 . . . bmse001249 1 70 . . . bmse001249 1 71 . . . bmse001249 1 72 . . . bmse001249 1 73 . . . bmse001249 1 74 . . . bmse001249 1 75 . . . bmse001249 1 76 . . . bmse001249 1 77 . . . bmse001249 1 78 . . . bmse001249 1 79 . . . bmse001249 1 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Peak_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Intensity_val_err _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 . 4.23 . 'relative height' bmse001249 1 2 . 0.22 . 'relative height' bmse001249 1 3 . 0.71 . 'relative height' bmse001249 1 4 . 0.78 . 'relative height' bmse001249 1 5 . 0.75 . 'relative height' bmse001249 1 6 . 0.75 . 'relative height' bmse001249 1 7 . 0.23 . 'relative height' bmse001249 1 8 . 0.45 . 'relative height' bmse001249 1 9 . 0.61 . 'relative height' bmse001249 1 10 . 0.58 . 'relative height' bmse001249 1 11 . 0.69 . 'relative height' bmse001249 1 12 . 0.72 . 'relative height' bmse001249 1 13 . 0.75 . 'relative height' bmse001249 1 14 . 0.65 . 'relative height' bmse001249 1 15 . 0.65 . 'relative height' bmse001249 1 16 . 0.47 . 'relative height' bmse001249 1 17 . 0.69 . 'relative height' bmse001249 1 18 . 0.57 . 'relative height' bmse001249 1 19 . 0.61 . 'relative height' bmse001249 1 20 . 0.44 . 'relative height' bmse001249 1 21 . 0.59 . 'relative height' bmse001249 1 22 . 0.42 . 'relative height' bmse001249 1 23 . 0.68 . 'relative height' bmse001249 1 24 . 0.44 . 'relative height' bmse001249 1 25 . 0.35 . 'relative height' bmse001249 1 26 . 0.48 . 'relative height' bmse001249 1 27 . 0.41 . 'relative height' bmse001249 1 28 . 0.49 . 'relative height' bmse001249 1 29 . 0.42 . 'relative height' bmse001249 1 30 . 0.50 . 'relative height' bmse001249 1 31 . 0.44 . 'relative height' bmse001249 1 32 . 0.22 . 'relative height' bmse001249 1 33 . 0.20 . 'relative height' bmse001249 1 34 . 0.35 . 'relative height' bmse001249 1 35 . 0.46 . 'relative height' bmse001249 1 36 . 0.42 . 'relative height' bmse001249 1 37 . 0.42 . 'relative height' bmse001249 1 38 . 0.77 . 'relative height' bmse001249 1 39 . 0.49 . 'relative height' bmse001249 1 40 . 0.46 . 'relative height' bmse001249 1 41 . 0.79 . 'relative height' bmse001249 1 42 . 0.63 . 'relative height' bmse001249 1 43 . 0.96 . 'relative height' bmse001249 1 44 . 0.78 . 'relative height' bmse001249 1 45 . 0.85 . 'relative height' bmse001249 1 46 . 0.66 . 'relative height' bmse001249 1 47 . 0.58 . 'relative height' bmse001249 1 48 . 0.38 . 'relative height' bmse001249 1 49 . 0.19 . 'relative height' bmse001249 1 50 . 0.23 . 'relative height' bmse001249 1 51 . 0.25 . 'relative height' bmse001249 1 52 . 0.37 . 'relative height' bmse001249 1 53 . 0.38 . 'relative height' bmse001249 1 54 . 0.44 . 'relative height' bmse001249 1 55 . 0.37 . 'relative height' bmse001249 1 56 . 0.61 . 'relative height' bmse001249 1 57 . 0.79 . 'relative height' bmse001249 1 58 . 15.00 . 'relative height' bmse001249 1 59 . 0.69 . 'relative height' bmse001249 1 60 . 0.49 . 'relative height' bmse001249 1 61 . 1.06 . 'relative height' bmse001249 1 62 . 0.94 . 'relative height' bmse001249 1 63 . 0.61 . 'relative height' bmse001249 1 64 . 0.80 . 'relative height' bmse001249 1 65 . 0.21 . 'relative height' bmse001249 1 66 . 0.24 . 'relative height' bmse001249 1 67 . 7.89 . 'relative height' bmse001249 1 68 . 7.86 . 'relative height' bmse001249 1 69 . 0.20 . 'relative height' bmse001249 1 70 . 0.68 . 'relative height' bmse001249 1 71 . 0.47 . 'relative height' bmse001249 1 72 . 1.39 . 'relative height' bmse001249 1 73 . 1.18 . 'relative height' bmse001249 1 74 . 0.29 . 'relative height' bmse001249 1 75 . 0.33 . 'relative height' bmse001249 1 76 . 0.41 . 'relative height' bmse001249 1 77 . 0.20 . 'relative height' bmse001249 1 78 . 6.48 . 'relative height' bmse001249 1 79 . 5.82 . 'relative height' bmse001249 1 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Peak_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Chem_shift_val_err _Spectral_transition_char.Line_width_val _Spectral_transition_char.Line_width_val_err _Spectral_transition_char.Phase_val _Spectral_transition_char.Phase_val_err _Spectral_transition_char.Decay_rate_val _Spectral_transition_char.Decay_rate_val_err _Spectral_transition_char.Bounding_box_upper_val _Spectral_transition_char.Bounding_box_lower_val _Spectral_transition_char.Bounding_box_width_val _Spectral_transition_char.Derivation_method_ID _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 . 1 5.8663 . . . . . . . . . . . bmse001249 1 2 . 1 3.4253 . . . . . . . . . . . bmse001249 1 3 . 1 3.4107 . . . . . . . . . . . bmse001249 1 4 . 1 3.3999 . . . . . . . . . . . bmse001249 1 5 . 1 3.3962 . . . . . . . . . . . bmse001249 1 6 . 1 3.3854 . . . . . . . . . . . bmse001249 1 7 . 1 3.3709 . . . . . . . . . . . bmse001249 1 8 . 1 2.4655 . . . . . . . . . . . bmse001249 1 9 . 1 2.4577 . . . . . . . . . . . bmse001249 1 10 . 1 2.4393 . . . . . . . . . . . bmse001249 1 11 . 1 2.4362 . . . . . . . . . . . bmse001249 1 12 . 1 2.4313 . . . . . . . . . . . bmse001249 1 13 . 1 2.4283 . . . . . . . . . . . bmse001249 1 14 . 1 2.4102 . . . . . . . . . . . bmse001249 1 15 . 1 2.4022 . . . . . . . . . . . bmse001249 1 16 . 1 2.0813 . . . . . . . . . . . bmse001249 1 17 . 1 2.0756 . . . . . . . . . . . bmse001249 1 18 . 1 2.0724 . . . . . . . . . . . bmse001249 1 19 . 1 2.0661 . . . . . . . . . . . bmse001249 1 20 . 1 2.0521 . . . . . . . . . . . bmse001249 1 21 . 1 2.0463 . . . . . . . . . . . bmse001249 1 22 . 1 2.0431 . . . . . . . . . . . bmse001249 1 23 . 1 2.0368 . . . . . . . . . . . bmse001249 1 24 . 1 2.0321 . . . . . . . . . . . bmse001249 1 25 . 1 2.0241 . . . . . . . . . . . bmse001249 1 26 . 1 2.0192 . . . . . . . . . . . bmse001249 1 27 . 1 2.0116 . . . . . . . . . . . bmse001249 1 28 . 1 2.0050 . . . . . . . . . . . bmse001249 1 29 . 1 1.9965 . . . . . . . . . . . bmse001249 1 30 . 1 1.9913 . . . . . . . . . . . bmse001249 1 31 . 1 1.9855 . . . . . . . . . . . bmse001249 1 32 . 1 1.9786 . . . . . . . . . . . bmse001249 1 33 . 1 1.9076 . . . . . . . . . . . bmse001249 1 34 . 1 1.9010 . . . . . . . . . . . bmse001249 1 35 . 1 1.8932 . . . . . . . . . . . bmse001249 1 36 . 1 1.8866 . . . . . . . . . . . bmse001249 1 37 . 1 1.8812 . . . . . . . . . . . bmse001249 1 38 . 1 1.8749 . . . . . . . . . . . bmse001249 1 39 . 1 1.8676 . . . . . . . . . . . bmse001249 1 40 . 1 1.8044 . . . . . . . . . . . bmse001249 1 41 . 1 1.7982 . . . . . . . . . . . bmse001249 1 42 . 1 1.7923 . . . . . . . . . . . bmse001249 1 43 . 1 1.7845 . . . . . . . . . . . bmse001249 1 44 . 1 1.7779 . . . . . . . . . . . bmse001249 1 45 . 1 1.7740 . . . . . . . . . . . bmse001249 1 46 . 1 1.7670 . . . . . . . . . . . bmse001249 1 47 . 1 1.7581 . . . . . . . . . . . bmse001249 1 48 . 1 1.7480 . . . . . . . . . . . bmse001249 1 49 . 1 1.6584 . . . . . . . . . . . bmse001249 1 50 . 1 1.5155 . . . . . . . . . . . bmse001249 1 51 . 1 1.5061 . . . . . . . . . . . bmse001249 1 52 . 1 1.4940 . . . . . . . . . . . bmse001249 1 53 . 1 1.4893 . . . . . . . . . . . bmse001249 1 54 . 1 1.4843 . . . . . . . . . . . bmse001249 1 55 . 1 1.4796 . . . . . . . . . . . bmse001249 1 56 . 1 1.4674 . . . . . . . . . . . bmse001249 1 57 . 1 1.4574 . . . . . . . . . . . bmse001249 1 58 . 1 1.4465 . . . . . . . . . . . bmse001249 1 59 . 1 1.4308 . . . . . . . . . . . bmse001249 1 60 . 1 1.4212 . . . . . . . . . . . bmse001249 1 61 . 1 1.4099 . . . . . . . . . . . bmse001249 1 62 . 1 1.3977 . . . . . . . . . . . bmse001249 1 63 . 1 1.3884 . . . . . . . . . . . bmse001249 1 64 . 1 1.3761 . . . . . . . . . . . bmse001249 1 65 . 1 1.3673 . . . . . . . . . . . bmse001249 1 66 . 1 1.3545 . . . . . . . . . . . bmse001249 1 67 . 1 1.2178 . . . . . . . . . . . bmse001249 1 68 . 1 1.2032 . . . . . . . . . . . bmse001249 1 69 . 1 1.1378 . . . . . . . . . . . bmse001249 1 70 . 1 1.1116 . . . . . . . . . . . bmse001249 1 71 . 1 1.1069 . . . . . . . . . . . bmse001249 1 72 . 1 1.0868 . . . . . . . . . . . bmse001249 1 73 . 1 1.0680 . . . . . . . . . . . bmse001249 1 74 . 1 1.0606 . . . . . . . . . . . bmse001249 1 75 . 1 1.0524 . . . . . . . . . . . bmse001249 1 76 . 1 1.0472 . . . . . . . . . . . bmse001249 1 77 . 1 1.0206 . . . . . . . . . . . bmse001249 1 78 . 1 1.0097 . . . . . . . . . . . bmse001249 1 79 . 1 0.9976 . . . . . . . . . . . bmse001249 1 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peaks_1D_13C_set01 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peaks_1D_13C_set01 _Spectral_peak_list.Entry_ID bmse001249 _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 3 _Spectral_peak_list.Experiment_name '1D 13C' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $chem_shift_set01 _Spectral_peak_list.Details 'F1: 13C' _Spectral_peak_list.Text_data_format . _Spectral_peak_list.Text_data . 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 . . C 13 'Full C' . . 248.61 ppm . . . . . . bmse001249 2 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 3 $software_topspin . . bmse001249 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Peak_ID _Spectral_transition.Figure_of_merit _Spectral_transition.Details _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 . . . bmse001249 2 2 . . . bmse001249 2 3 . . . bmse001249 2 4 . . . bmse001249 2 5 . . . bmse001249 2 6 . . . bmse001249 2 7 . . . bmse001249 2 8 . . . bmse001249 2 9 . . . bmse001249 2 10 . . . bmse001249 2 11 . . . bmse001249 2 12 . . . bmse001249 2 13 . . . bmse001249 2 14 . . . bmse001249 2 15 . . . bmse001249 2 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Peak_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Intensity_val_err _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 . 1.91 . 'relative height' bmse001249 2 2 . 3.20 . 'relative height' bmse001249 2 3 . 4.80 . 'relative height' bmse001249 2 4 . 3.14 . 'relative height' bmse001249 2 5 . 4.53 . 'relative height' bmse001249 2 6 . 4.43 . 'relative height' bmse001249 2 7 . 5.24 . 'relative height' bmse001249 2 8 . 4.97 . 'relative height' bmse001249 2 9 . 4.78 . 'relative height' bmse001249 2 10 . 4.21 . 'relative height' bmse001249 2 11 . 4.15 . 'relative height' bmse001249 2 12 . 4.42 . 'relative height' bmse001249 2 13 . 4.81 . 'relative height' bmse001249 2 14 . 4.65 . 'relative height' bmse001249 2 15 . 4.65 . 'relative height' bmse001249 2 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Peak_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Chem_shift_val_err _Spectral_transition_char.Line_width_val _Spectral_transition_char.Line_width_val_err _Spectral_transition_char.Phase_val _Spectral_transition_char.Phase_val_err _Spectral_transition_char.Decay_rate_val _Spectral_transition_char.Decay_rate_val_err _Spectral_transition_char.Bounding_box_upper_val _Spectral_transition_char.Bounding_box_lower_val _Spectral_transition_char.Bounding_box_width_val _Spectral_transition_char.Derivation_method_ID _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 . 1 172.1017 . . . . . . . . . . . bmse001249 2 2 . 1 105.3769 . . . . . . . . . . . bmse001249 2 3 . 1 93.6996 . . . . . . . . . . . bmse001249 2 4 . 1 79.4935 . . . . . . . . . . . bmse001249 2 5 . 1 50.0175 . . . . . . . . . . . bmse001249 2 6 . 1 44.9285 . . . . . . . . . . . bmse001249 2 7 . 1 37.5103 . . . . . . . . . . . bmse001249 2 8 . 1 35.8717 . . . . . . . . . . . bmse001249 2 9 . 1 33.5732 . . . . . . . . . . . bmse001249 2 10 . 1 32.8779 . . . . . . . . . . . bmse001249 2 11 . 1 25.1994 . . . . . . . . . . . bmse001249 2 12 . 1 24.8329 . . . . . . . . . . . bmse001249 2 13 . 1 23.3900 . . . . . . . . . . . bmse001249 2 14 . 1 19.8394 . . . . . . . . . . . bmse001249 2 15 . 1 12.5682 . . . . . . . . . . . bmse001249 2 stop_ loop_ _Assigned_spectral_transition.Spectral_transition_ID _Assigned_spectral_transition.Spectral_dim_ID _Assigned_spectral_transition.Contribution_fractional_val _Assigned_spectral_transition.Peak_ID _Assigned_spectral_transition.Set_ID _Assigned_spectral_transition.Magnetization_linkage_ID _Assigned_spectral_transition.Assembly_atom_ID _Assigned_spectral_transition.Val _Assigned_spectral_transition.Assigned_chem_shift_list_ID _Assigned_spectral_transition.Atom_chem_shift_ID _Assigned_spectral_transition.Entity_assembly_ID _Assigned_spectral_transition.Entity_ID _Assigned_spectral_transition.Comp_index_ID _Assigned_spectral_transition.Comp_ID _Assigned_spectral_transition.Atom_ID _Assigned_spectral_transition.Figure_of_merit _Assigned_spectral_transition.Resonance_ID _Assigned_spectral_transition.Details _Assigned_spectral_transition.Entry_ID _Assigned_spectral_transition.Spectral_peak_list_ID 1 1 . . . . 12 172.1017 1 . 1 1 1 BMET001249 C12 . . . bmse001249 2 2 1 . . . . 14 105.3769 1 . 1 1 1 BMET001249 C14 . . . bmse001249 2 3 1 . . . . 13 93.6996 1 . 1 1 1 BMET001249 C13 . . . bmse001249 2 4 1 . . . . 15 79.4935 1 . 1 1 1 BMET001249 C15 . . . bmse001249 2 5 1 . . . . 8 50.0175 1 . 1 1 1 BMET001249 C8 . . . bmse001249 2 6 1 . . . . 11 44.9285 1 . 1 1 1 BMET001249 C11 . . . bmse001249 2 7 1 . . . . 10 37.5103 1 . 1 1 1 BMET001249 C10 . . . bmse001249 2 8 1 . . . . 7 35.8717 1 . 1 1 1 BMET001249 C7 . . . bmse001249 2 9 1 . . . . 4 33.5732 1 . 1 1 1 BMET001249 C4 . . . bmse001249 2 10 1 . . . . 9 32.8779 1 . 1 1 1 BMET001249 C9 . . . bmse001249 2 11 1 . . . . 3 25.1994 1 . 1 1 1 BMET001249 C3 . . . bmse001249 2 12 1 . . . . 6 24.8329 1 . 1 1 1 BMET001249 C6 . . . bmse001249 2 13 1 . . . . 5 23.3900 1 . 1 1 1 BMET001249 C5 . . . bmse001249 2 14 1 . . . . 1 19.8394 1 . 1 1 1 BMET001249 C1 . . . bmse001249 2 15 1 . . . . 2 12.5682 1 . 1 1 1 BMET001249 C2 . . . bmse001249 2 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peaks_1D_DEPT90_set01 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peaks_1D_DEPT90_set01 _Spectral_peak_list.Entry_ID bmse001249 _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 4 _Spectral_peak_list.Experiment_name '1D DEPT90' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $chem_shift_set01 _Spectral_peak_list.Details 'F1: 13C' _Spectral_peak_list.Text_data_format . _Spectral_peak_list.Text_data . 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 . . C 13 'Full C' . . 236.77 ppm . . . . . . bmse001249 3 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 3 $software_topspin . . bmse001249 3 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Peak_ID _Spectral_transition.Figure_of_merit _Spectral_transition.Details _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 . . . bmse001249 3 2 . . . bmse001249 3 3 . . . bmse001249 3 4 . . . bmse001249 3 5 . . . bmse001249 3 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Peak_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Intensity_val_err _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 . 10.53 . 'relative height' bmse001249 3 2 . 15.00 . 'relative height' bmse001249 3 3 . 8.39 . 'relative height' bmse001249 3 4 . 14.00 . 'relative height' bmse001249 3 5 . 12.59 . 'relative height' bmse001249 3 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Peak_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Chem_shift_val_err _Spectral_transition_char.Line_width_val _Spectral_transition_char.Line_width_val_err _Spectral_transition_char.Phase_val _Spectral_transition_char.Phase_val_err _Spectral_transition_char.Decay_rate_val _Spectral_transition_char.Decay_rate_val_err _Spectral_transition_char.Bounding_box_upper_val _Spectral_transition_char.Bounding_box_lower_val _Spectral_transition_char.Bounding_box_width_val _Spectral_transition_char.Derivation_method_ID _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 . 1 93.6842 . . . . . . . . . . . bmse001249 3 2 . 1 50.0006 . . . . . . . . . . . bmse001249 3 3 . 1 44.9122 . . . . . . . . . . . bmse001249 3 4 . 1 37.4915 . . . . . . . . . . . bmse001249 3 5 . 1 32.8594 . . . . . . . . . . . bmse001249 3 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peaks_1D_DEPT135_set01 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peaks_1D_DEPT135_set01 _Spectral_peak_list.Entry_ID bmse001249 _Spectral_peak_list.ID 4 _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 '1D DEPT135' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $chem_shift_set01 _Spectral_peak_list.Details 'F1: 13C' _Spectral_peak_list.Text_data_format . _Spectral_peak_list.Text_data . 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 . . C 13 'Full C' . . 236.77 ppm . . . . . . bmse001249 4 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 3 $software_topspin . . bmse001249 4 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Peak_ID _Spectral_transition.Figure_of_merit _Spectral_transition.Details _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 . . . bmse001249 4 2 . . . bmse001249 4 3 . . . bmse001249 4 4 . . . bmse001249 4 5 . . . bmse001249 4 6 . . . bmse001249 4 7 . . . bmse001249 4 8 . . . bmse001249 4 9 . . . bmse001249 4 10 . . . bmse001249 4 11 . . . bmse001249 4 12 . . . bmse001249 4 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Peak_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Intensity_val_err _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 . 9.00 . 'relative height' bmse001249 4 2 . 12.80 . 'relative height' bmse001249 4 3 . 6.13 . 'relative height' bmse001249 4 4 . 12.85 . 'relative height' bmse001249 4 5 . -10.94 . 'relative height' bmse001249 4 6 . -9.65 . 'relative height' bmse001249 4 7 . 11.87 . 'relative height' bmse001249 4 8 . 8.80 . 'relative height' bmse001249 4 9 . -13.95 . 'relative height' bmse001249 4 10 . -12.42 . 'relative height' bmse001249 4 11 . 15.00 . 'relative height' bmse001249 4 12 . 9.16 . 'relative height' bmse001249 4 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Peak_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Chem_shift_val_err _Spectral_transition_char.Line_width_val _Spectral_transition_char.Line_width_val_err _Spectral_transition_char.Phase_val _Spectral_transition_char.Phase_val_err _Spectral_transition_char.Decay_rate_val _Spectral_transition_char.Decay_rate_val_err _Spectral_transition_char.Bounding_box_upper_val _Spectral_transition_char.Bounding_box_lower_val _Spectral_transition_char.Bounding_box_width_val _Spectral_transition_char.Derivation_method_ID _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 . 1 93.6959 . . . . . . . . . . . bmse001249 4 2 . 1 50.0123 . . . . . . . . . . . bmse001249 4 3 . 1 44.9219 . . . . . . . . . . . bmse001249 4 4 . 1 37.5031 . . . . . . . . . . . bmse001249 4 5 . 1 35.8632 . . . . . . . . . . . bmse001249 4 6 . 1 33.5653 . . . . . . . . . . . bmse001249 4 7 . 1 32.8709 . . . . . . . . . . . bmse001249 4 8 . 1 25.1925 . . . . . . . . . . . bmse001249 4 9 . 1 24.8277 . . . . . . . . . . . bmse001249 4 10 . 1 23.3826 . . . . . . . . . . . bmse001249 4 11 . 1 19.8341 . . . . . . . . . . . bmse001249 4 12 . 1 12.5618 . . . . . . . . . . . bmse001249 4 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peaks_2D_1H-13C_HSQC_set01 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peaks_2D_1H-13C_HSQC_set01 _Spectral_peak_list.Entry_ID bmse001249 _Spectral_peak_list.ID 5 _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 6 _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 1 _Spectral_peak_list.Assigned_chem_shift_list_label $chem_shift_set01 _Spectral_peak_list.Details 'F1: 13C, F2: 1H' _Spectral_peak_list.Text_data_format . _Spectral_peak_list.Text_data . 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 . . C 13 'Full C' . . 165.64 ppm . . . . . . bmse001249 5 2 . . H 1 'Full H' . . 12.99 ppm . . . . . . bmse001249 5 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 3 $software_topspin . . bmse001249 5 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Peak_ID _Spectral_transition.Figure_of_merit _Spectral_transition.Details _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 . . . bmse001249 5 2 . . . bmse001249 5 3 . . . bmse001249 5 4 . . . bmse001249 5 5 . . . bmse001249 5 6 . . . bmse001249 5 7 . . . bmse001249 5 8 . . . bmse001249 5 9 . . . bmse001249 5 10 . . . bmse001249 5 11 . . . bmse001249 5 12 . . . bmse001249 5 13 . . . bmse001249 5 14 . . . bmse001249 5 15 . . . bmse001249 5 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Peak_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Intensity_val_err _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 . 298210.70 . 'relative height' bmse001249 5 2 . 130035.21 . 'relative height' bmse001249 5 3 . 185398.63 . 'relative height' bmse001249 5 4 . 144597.73 . 'relative height' bmse001249 5 5 . 173522.97 . 'relative height' bmse001249 5 6 . 123459.25 . 'relative height' bmse001249 5 7 . 140289.79 . 'relative height' bmse001249 5 8 . 181813.10 . 'relative height' bmse001249 5 9 . 188679.07 . 'relative height' bmse001249 5 10 . 700635.61 . 'relative height' bmse001249 5 11 . 140026.97 . 'relative height' bmse001249 5 12 . 126906.89 . 'relative height' bmse001249 5 13 . 97964.92 . 'relative height' bmse001249 5 14 . 633839.07 . 'relative height' bmse001249 5 15 . 248898.34 . 'relative height' bmse001249 5 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Peak_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Chem_shift_val_err _Spectral_transition_char.Line_width_val _Spectral_transition_char.Line_width_val_err _Spectral_transition_char.Phase_val _Spectral_transition_char.Phase_val_err _Spectral_transition_char.Decay_rate_val _Spectral_transition_char.Decay_rate_val_err _Spectral_transition_char.Bounding_box_upper_val _Spectral_transition_char.Bounding_box_lower_val _Spectral_transition_char.Bounding_box_width_val _Spectral_transition_char.Derivation_method_ID _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 . 1 93.6237 . . . . . . . . . . . bmse001249 5 1 . 2 5.8676 . . . . . . . . . . . bmse001249 5 2 . 1 49.9549 . . . . . . . . . . . bmse001249 5 2 . 2 1.4073 . . . . . . . . . . . bmse001249 5 3 . 1 44.9947 . . . . . . . . . . . bmse001249 5 3 . 2 1.7723 . . . . . . . . . . . bmse001249 5 4 . 1 37.4380 . . . . . . . . . . . bmse001249 5 4 . 2 1.4155 . . . . . . . . . . . bmse001249 5 5 . 1 35.8921 . . . . . . . . . . . bmse001249 5 5 . 2 2.0572 . . . . . . . . . . . bmse001249 5 6 . 1 35.8921 . . . . . . . . . . . bmse001249 5 6 . 2 2.4395 . . . . . . . . . . . bmse001249 5 7 . 1 33.4724 . . . . . . . . . . . bmse001249 5 7 . 2 1.0696 . . . . . . . . . . . bmse001249 5 8 . 1 33.4052 . . . . . . . . . . . bmse001249 5 8 . 2 1.8023 . . . . . . . . . . . bmse001249 5 9 . 1 32.8003 . . . . . . . . . . . bmse001249 5 9 . 2 3.3999 . . . . . . . . . . . bmse001249 5 10 . 1 25.0707 . . . . . . . . . . . bmse001249 5 10 . 2 1.4519 . . . . . . . . . . . bmse001249 5 11 . 1 24.6674 . . . . . . . . . . . bmse001249 5 11 . 2 2.0026 . . . . . . . . . . . bmse001249 5 12 . 1 23.3232 . . . . . . . . . . . bmse001249 5 12 . 2 1.8843 . . . . . . . . . . . bmse001249 5 13 . 1 23.3232 . . . . . . . . . . . bmse001249 5 13 . 2 1.0787 . . . . . . . . . . . bmse001249 5 14 . 1 19.6936 . . . . . . . . . . . bmse001249 5 14 . 2 1.0104 . . . . . . . . . . . bmse001249 5 15 . 1 12.7034 . . . . . . . . . . . bmse001249 5 15 . 2 1.2243 . . . . . . . . . . . bmse001249 5 stop_ save_