######################### # 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 bmse001213 _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 . . . . . . bmse001213 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 . . bmse001213 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 . . . bmse001213 1 2 . . . bmse001213 1 3 . . . bmse001213 1 4 . . . bmse001213 1 5 . . . bmse001213 1 6 . . . bmse001213 1 7 . . . bmse001213 1 8 . . . bmse001213 1 9 . . . bmse001213 1 10 . . . bmse001213 1 11 . . . bmse001213 1 12 . . . bmse001213 1 13 . . . bmse001213 1 14 . . . bmse001213 1 15 . . . bmse001213 1 16 . . . bmse001213 1 17 . . . bmse001213 1 18 . . . bmse001213 1 19 . . . bmse001213 1 20 . . . bmse001213 1 21 . . . bmse001213 1 22 . . . bmse001213 1 23 . . . bmse001213 1 24 . . . bmse001213 1 25 . . . bmse001213 1 26 . . . bmse001213 1 27 . . . bmse001213 1 28 . . . bmse001213 1 29 . . . bmse001213 1 30 . . . bmse001213 1 31 . . . bmse001213 1 32 . . . bmse001213 1 33 . . . bmse001213 1 34 . . . bmse001213 1 35 . . . bmse001213 1 36 . . . bmse001213 1 37 . . . bmse001213 1 38 . . . bmse001213 1 39 . . . bmse001213 1 40 . . . bmse001213 1 41 . . . bmse001213 1 42 . . . bmse001213 1 43 . . . bmse001213 1 44 . . . bmse001213 1 45 . . . bmse001213 1 46 . . . bmse001213 1 47 . . . bmse001213 1 48 . . . bmse001213 1 49 . . . bmse001213 1 50 . . . bmse001213 1 51 . . . bmse001213 1 52 . . . bmse001213 1 53 . . . bmse001213 1 54 . . . bmse001213 1 55 . . . bmse001213 1 56 . . . bmse001213 1 57 . . . bmse001213 1 58 . . . bmse001213 1 59 . . . bmse001213 1 60 . . . bmse001213 1 61 . . . bmse001213 1 62 . . . bmse001213 1 63 . . . bmse001213 1 64 . . . bmse001213 1 65 . . . bmse001213 1 66 . . . bmse001213 1 67 . . . bmse001213 1 68 . . . bmse001213 1 69 . . . bmse001213 1 70 . . . bmse001213 1 71 . . . bmse001213 1 72 . . . bmse001213 1 73 . . . bmse001213 1 74 . . . bmse001213 1 75 . . . bmse001213 1 76 . . . bmse001213 1 77 . . . bmse001213 1 78 . . . bmse001213 1 79 . . . bmse001213 1 80 . . . bmse001213 1 81 . . . bmse001213 1 82 . . . bmse001213 1 83 . . . bmse001213 1 84 . . . bmse001213 1 85 . . . bmse001213 1 86 . . . bmse001213 1 87 . . . bmse001213 1 88 . . . bmse001213 1 89 . . . bmse001213 1 90 . . . bmse001213 1 91 . . . bmse001213 1 92 . . . bmse001213 1 93 . . . bmse001213 1 94 . . . bmse001213 1 95 . . . bmse001213 1 96 . . . bmse001213 1 97 . . . bmse001213 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 . 8.33 . 'relative height' bmse001213 1 2 . 2.42 . 'relative height' bmse001213 1 3 . 0.59 . 'relative height' bmse001213 1 4 . 9.23 . 'relative height' bmse001213 1 5 . 8.66 . 'relative height' bmse001213 1 6 . 2.07 . 'relative height' bmse001213 1 7 . 2.62 . 'relative height' bmse001213 1 8 . 2.46 . 'relative height' bmse001213 1 9 . 2.47 . 'relative height' bmse001213 1 10 . 2.22 . 'relative height' bmse001213 1 11 . 3.64 . 'relative height' bmse001213 1 12 . 2.61 . 'relative height' bmse001213 1 13 . 2.84 . 'relative height' bmse001213 1 14 . 2.87 . 'relative height' bmse001213 1 15 . 2.70 . 'relative height' bmse001213 1 16 . 2.81 . 'relative height' bmse001213 1 17 . 2.97 . 'relative height' bmse001213 1 18 . 2.65 . 'relative height' bmse001213 1 19 . 2.61 . 'relative height' bmse001213 1 20 . 2.29 . 'relative height' bmse001213 1 21 . 2.25 . 'relative height' bmse001213 1 22 . 2.54 . 'relative height' bmse001213 1 23 . 2.44 . 'relative height' bmse001213 1 24 . 2.35 . 'relative height' bmse001213 1 25 . 2.07 . 'relative height' bmse001213 1 26 . 2.57 . 'relative height' bmse001213 1 27 . 3.03 . 'relative height' bmse001213 1 28 . 1.16 . 'relative height' bmse001213 1 29 . 1.54 . 'relative height' bmse001213 1 30 . 2.40 . 'relative height' bmse001213 1 31 . 1.54 . 'relative height' bmse001213 1 32 . 1.17 . 'relative height' bmse001213 1 33 . 1.26 . 'relative height' bmse001213 1 34 . 1.52 . 'relative height' bmse001213 1 35 . 2.33 . 'relative height' bmse001213 1 36 . 1.34 . 'relative height' bmse001213 1 37 . 1.40 . 'relative height' bmse001213 1 38 . 1.35 . 'relative height' bmse001213 1 39 . 4.65 . 'relative height' bmse001213 1 40 . 2.22 . 'relative height' bmse001213 1 41 . 2.41 . 'relative height' bmse001213 1 42 . 1.20 . 'relative height' bmse001213 1 43 . 2.70 . 'relative height' bmse001213 1 44 . 3.54 . 'relative height' bmse001213 1 45 . 2.61 . 'relative height' bmse001213 1 46 . 0.95 . 'relative height' bmse001213 1 47 . 1.43 . 'relative height' bmse001213 1 48 . 1.22 . 'relative height' bmse001213 1 49 . 0.63 . 'relative height' bmse001213 1 50 . 0.90 . 'relative height' bmse001213 1 51 . 0.73 . 'relative height' bmse001213 1 52 . 1.53 . 'relative height' bmse001213 1 53 . 1.63 . 'relative height' bmse001213 1 54 . 2.15 . 'relative height' bmse001213 1 55 . 1.59 . 'relative height' bmse001213 1 56 . 2.16 . 'relative height' bmse001213 1 57 . 1.15 . 'relative height' bmse001213 1 58 . 1.94 . 'relative height' bmse001213 1 59 . 1.34 . 'relative height' bmse001213 1 60 . 1.13 . 'relative height' bmse001213 1 61 . 1.22 . 'relative height' bmse001213 1 62 . 0.88 . 'relative height' bmse001213 1 63 . 0.53 . 'relative height' bmse001213 1 64 . 0.88 . 'relative height' bmse001213 1 65 . 0.94 . 'relative height' bmse001213 1 66 . 1.37 . 'relative height' bmse001213 1 67 . 1.35 . 'relative height' bmse001213 1 68 . 1.44 . 'relative height' bmse001213 1 69 . 1.34 . 'relative height' bmse001213 1 70 . 0.80 . 'relative height' bmse001213 1 71 . 0.73 . 'relative height' bmse001213 1 72 . 6.50 . 'relative height' bmse001213 1 73 . 1.68 . 'relative height' bmse001213 1 74 . 1.78 . 'relative height' bmse001213 1 75 . 1.74 . 'relative height' bmse001213 1 76 . 1.55 . 'relative height' bmse001213 1 77 . 1.23 . 'relative height' bmse001213 1 78 . 1.12 . 'relative height' bmse001213 1 79 . 1.12 . 'relative height' bmse001213 1 80 . 0.91 . 'relative height' bmse001213 1 81 . 0.81 . 'relative height' bmse001213 1 82 . 0.86 . 'relative height' bmse001213 1 83 . 1.73 . 'relative height' bmse001213 1 84 . 1.69 . 'relative height' bmse001213 1 85 . 1.59 . 'relative height' bmse001213 1 86 . 1.44 . 'relative height' bmse001213 1 87 . 0.63 . 'relative height' bmse001213 1 88 . 0.53 . 'relative height' bmse001213 1 89 . 0.39 . 'relative height' bmse001213 1 90 . 1.31 . 'relative height' bmse001213 1 91 . 1.31 . 'relative height' bmse001213 1 92 . 1.89 . 'relative height' bmse001213 1 93 . 1.82 . 'relative height' bmse001213 1 94 . 1.22 . 'relative height' bmse001213 1 95 . 1.01 . 'relative height' bmse001213 1 96 . 15.00 . 'relative height' bmse001213 1 97 . 14.32 . 'relative height' bmse001213 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 7.2652 . . . . . . . . . . . bmse001213 1 2 . 1 6.8112 . . . . . . . . . . . bmse001213 1 3 . 1 6.8058 . . . . . . . . . . . bmse001213 1 4 . 1 6.7908 . . . . . . . . . . . bmse001213 1 5 . 1 6.7791 . . . . . . . . . . . bmse001213 1 6 . 1 6.7588 . . . . . . . . . . . bmse001213 1 7 . 1 5.4776 . . . . . . . . . . . bmse001213 1 8 . 1 5.4744 . . . . . . . . . . . bmse001213 1 9 . 1 5.4640 . . . . . . . . . . . bmse001213 1 10 . 1 5.4608 . . . . . . . . . . . bmse001213 1 11 . 1 4.4899 . . . . . . . . . . . bmse001213 1 12 . 1 4.0486 . . . . . . . . . . . bmse001213 1 13 . 1 4.0317 . . . . . . . . . . . bmse001213 1 14 . 1 4.0246 . . . . . . . . . . . bmse001213 1 15 . 1 4.0076 . . . . . . . . . . . bmse001213 1 16 . 1 3.3675 . . . . . . . . . . . bmse001213 1 17 . 1 3.3499 . . . . . . . . . . . bmse001213 1 18 . 1 3.3435 . . . . . . . . . . . bmse001213 1 19 . 1 3.3258 . . . . . . . . . . . bmse001213 1 20 . 1 2.3892 . . . . . . . . . . . bmse001213 1 21 . 1 2.3755 . . . . . . . . . . . bmse001213 1 22 . 1 2.3606 . . . . . . . . . . . bmse001213 1 23 . 1 2.3469 . . . . . . . . . . . bmse001213 1 24 . 1 2.2825 . . . . . . . . . . . bmse001213 1 25 . 1 2.2745 . . . . . . . . . . . bmse001213 1 26 . 1 2.2688 . . . . . . . . . . . bmse001213 1 27 . 1 2.2547 . . . . . . . . . . . bmse001213 1 28 . 1 2.2428 . . . . . . . . . . . bmse001213 1 29 . 1 2.1422 . . . . . . . . . . . bmse001213 1 30 . 1 2.1289 . . . . . . . . . . . bmse001213 1 31 . 1 2.1140 . . . . . . . . . . . bmse001213 1 32 . 1 2.0772 . . . . . . . . . . . bmse001213 1 33 . 1 2.0711 . . . . . . . . . . . bmse001213 1 34 . 1 2.0593 . . . . . . . . . . . bmse001213 1 35 . 1 2.0531 . . . . . . . . . . . bmse001213 1 36 . 1 2.0463 . . . . . . . . . . . bmse001213 1 37 . 1 2.0354 . . . . . . . . . . . bmse001213 1 38 . 1 2.0290 . . . . . . . . . . . bmse001213 1 39 . 1 2.0143 . . . . . . . . . . . bmse001213 1 40 . 1 1.9545 . . . . . . . . . . . bmse001213 1 41 . 1 1.9488 . . . . . . . . . . . bmse001213 1 42 . 1 1.9381 . . . . . . . . . . . bmse001213 1 43 . 1 1.9309 . . . . . . . . . . . bmse001213 1 44 . 1 1.9251 . . . . . . . . . . . bmse001213 1 45 . 1 1.9194 . . . . . . . . . . . bmse001213 1 46 . 1 1.9109 . . . . . . . . . . . bmse001213 1 47 . 1 1.9025 . . . . . . . . . . . bmse001213 1 48 . 1 1.8961 . . . . . . . . . . . bmse001213 1 49 . 1 1.8458 . . . . . . . . . . . bmse001213 1 50 . 1 1.8328 . . . . . . . . . . . bmse001213 1 51 . 1 1.8278 . . . . . . . . . . . bmse001213 1 52 . 1 1.8215 . . . . . . . . . . . bmse001213 1 53 . 1 1.8187 . . . . . . . . . . . bmse001213 1 54 . 1 1.8055 . . . . . . . . . . . bmse001213 1 55 . 1 1.8007 . . . . . . . . . . . bmse001213 1 56 . 1 1.7911 . . . . . . . . . . . bmse001213 1 57 . 1 1.7817 . . . . . . . . . . . bmse001213 1 58 . 1 1.7757 . . . . . . . . . . . bmse001213 1 59 . 1 1.7699 . . . . . . . . . . . bmse001213 1 60 . 1 1.7594 . . . . . . . . . . . bmse001213 1 61 . 1 1.7536 . . . . . . . . . . . bmse001213 1 62 . 1 1.7488 . . . . . . . . . . . bmse001213 1 63 . 1 1.7425 . . . . . . . . . . . bmse001213 1 64 . 1 1.7334 . . . . . . . . . . . bmse001213 1 65 . 1 1.7263 . . . . . . . . . . . bmse001213 1 66 . 1 1.7091 . . . . . . . . . . . bmse001213 1 67 . 1 1.7011 . . . . . . . . . . . bmse001213 1 68 . 1 1.6835 . . . . . . . . . . . bmse001213 1 69 . 1 1.6758 . . . . . . . . . . . bmse001213 1 70 . 1 1.6573 . . . . . . . . . . . bmse001213 1 71 . 1 1.6493 . . . . . . . . . . . bmse001213 1 72 . 1 1.5897 . . . . . . . . . . . bmse001213 1 73 . 1 1.5735 . . . . . . . . . . . bmse001213 1 74 . 1 1.5661 . . . . . . . . . . . bmse001213 1 75 . 1 1.5613 . . . . . . . . . . . bmse001213 1 76 . 1 1.5539 . . . . . . . . . . . bmse001213 1 77 . 1 1.5479 . . . . . . . . . . . bmse001213 1 78 . 1 1.5404 . . . . . . . . . . . bmse001213 1 79 . 1 1.5356 . . . . . . . . . . . bmse001213 1 80 . 1 1.5282 . . . . . . . . . . . bmse001213 1 81 . 1 1.4290 . . . . . . . . . . . bmse001213 1 82 . 1 1.4211 . . . . . . . . . . . bmse001213 1 83 . 1 1.4048 . . . . . . . . . . . bmse001213 1 84 . 1 1.3969 . . . . . . . . . . . bmse001213 1 85 . 1 1.3796 . . . . . . . . . . . bmse001213 1 86 . 1 1.3717 . . . . . . . . . . . bmse001213 1 87 . 1 1.3554 . . . . . . . . . . . bmse001213 1 88 . 1 1.3474 . . . . . . . . . . . bmse001213 1 89 . 1 1.2515 . . . . . . . . . . . bmse001213 1 90 . 1 1.2002 . . . . . . . . . . . bmse001213 1 91 . 1 1.1871 . . . . . . . . . . . bmse001213 1 92 . 1 1.1779 . . . . . . . . . . . bmse001213 1 93 . 1 1.1644 . . . . . . . . . . . bmse001213 1 94 . 1 1.1536 . . . . . . . . . . . bmse001213 1 95 . 1 1.1410 . . . . . . . . . . . bmse001213 1 96 . 1 0.9337 . . . . . . . . . . . bmse001213 1 97 . 1 0.9199 . . . . . . . . . . . bmse001213 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 bmse001213 _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 . . . . . . bmse001213 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 . . bmse001213 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 . . . bmse001213 2 2 . . . bmse001213 2 3 . . . bmse001213 2 4 . . . bmse001213 2 5 . . . bmse001213 2 6 . . . bmse001213 2 7 . . . bmse001213 2 8 . . . bmse001213 2 9 . . . bmse001213 2 10 . . . bmse001213 2 11 . . . bmse001213 2 12 . . . bmse001213 2 13 . . . bmse001213 2 14 . . . bmse001213 2 15 . . . bmse001213 2 16 . . . bmse001213 2 17 . . . bmse001213 2 18 . . . bmse001213 2 19 . . . bmse001213 2 20 . . . bmse001213 2 21 . . . bmse001213 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 . 0.36 . 'relative height' bmse001213 2 2 . 0.34 . 'relative height' bmse001213 2 3 . 0.37 . 'relative height' bmse001213 2 4 . 0.33 . 'relative height' bmse001213 2 5 . 0.73 . 'relative height' bmse001213 2 6 . 0.73 . 'relative height' bmse001213 2 7 . 0.37 . 'relative height' bmse001213 2 8 . 0.81 . 'relative height' bmse001213 2 9 . 0.80 . 'relative height' bmse001213 2 10 . 0.80 . 'relative height' bmse001213 2 11 . 0.89 . 'relative height' bmse001213 2 12 . 0.81 . 'relative height' bmse001213 2 13 . 0.72 . 'relative height' bmse001213 2 14 . 0.86 . 'relative height' bmse001213 2 15 . 0.91 . 'relative height' bmse001213 2 16 . 0.81 . 'relative height' bmse001213 2 17 . 0.83 . 'relative height' bmse001213 2 18 . 0.75 . 'relative height' bmse001213 2 19 . 0.76 . 'relative height' bmse001213 2 20 . 0.80 . 'relative height' bmse001213 2 21 . 0.81 . 'relative height' bmse001213 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 . 1 186.7775 . . . . . . . . . . . bmse001213 2 2 . 1 185.3810 . . . . . . . . . . . bmse001213 2 3 . 1 174.6923 . . . . . . . . . . . bmse001213 2 4 . 1 143.7596 . . . . . . . . . . . bmse001213 2 5 . 1 137.9553 . . . . . . . . . . . bmse001213 2 6 . 1 136.0344 . . . . . . . . . . . bmse001213 2 7 . 1 136.0022 . . . . . . . . . . . bmse001213 2 8 . 1 73.7277 . . . . . . . . . . . bmse001213 2 9 . 1 71.3196 . . . . . . . . . . . bmse001213 2 10 . 1 69.3312 . . . . . . . . . . . bmse001213 2 11 . 1 51.9806 . . . . . . . . . . . bmse001213 2 12 . 1 48.6468 . . . . . . . . . . . bmse001213 2 13 . 1 47.1533 . . . . . . . . . . . bmse001213 2 14 . 1 44.4844 . . . . . . . . . . . bmse001213 2 15 . 1 39.5211 . . . . . . . . . . . bmse001213 2 16 . 1 32.6844 . . . . . . . . . . . bmse001213 2 17 . 1 30.4634 . . . . . . . . . . . bmse001213 2 18 . 1 24.7834 . . . . . . . . . . . bmse001213 2 19 . 1 23.8497 . . . . . . . . . . . bmse001213 2 20 . 1 22.4324 . . . . . . . . . . . bmse001213 2 21 . 1 20.1559 . . . . . . . . . . . bmse001213 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 3 1 . . . . 20 174.6923 1 . 1 1 1 BMET001213 C20 . . . bmse001213 2 8 1 . . . . 8 73.7277 1 . 1 1 1 BMET001213 C8 . . . bmse001213 2 9 1 . . . . 18 71.3196 1 . 1 1 1 BMET001213 C18 . . . bmse001213 2 10 1 . . . . 19 69.3312 1 . 1 1 1 BMET001213 C19 . . . bmse001213 2 11 1 . . . . 12 51.9806 1 . 1 1 1 BMET001213 C12 . . . bmse001213 2 12 1 . . . . 17 48.6468 1 . 1 1 1 BMET001213 C17 . . . bmse001213 2 13 1 . . . . 21 47.1533 1 . 1 1 1 BMET001213 C21 . . . bmse001213 2 14 1 . . . . 10 44.4844 1 . 1 1 1 BMET001213 C10 . . . bmse001213 2 15 1 . . . . 11 39.5211 1 . 1 1 1 BMET001213 C11 . . . bmse001213 2 16 1 . . . . 7 32.6844 1 . 1 1 1 BMET001213 C7 . . . bmse001213 2 17 1 . . . . 9 30.4634 1 . 1 1 1 BMET001213 C9 . . . bmse001213 2 18 1 . . . . 6 24.7834 1 . 1 1 1 BMET001213 C6 . . . bmse001213 2 19 1 . . . . 2 23.8497 1 . 1 1 1 BMET001213 C2 . . . bmse001213 2 20 1 . . . . 3 22.4324 1 . 1 1 1 BMET001213 C3 . . . bmse001213 2 21 1 . . . . 1 20.1559 1 . 1 1 1 BMET001213 C1 . . . bmse001213 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 bmse001213 _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 . . . . . . bmse001213 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 . . bmse001213 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 . . . bmse001213 3 2 . . . bmse001213 3 3 . . . bmse001213 3 4 . . . bmse001213 3 5 . . . bmse001213 3 6 . . . bmse001213 3 7 . . . bmse001213 3 8 . . . bmse001213 3 9 . . . bmse001213 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 . 10.30 . 'relative height' bmse001213 3 2 . 11.43 . 'relative height' bmse001213 3 3 . 11.64 . 'relative height' bmse001213 3 4 . 14.71 . 'relative height' bmse001213 3 5 . 11.71 . 'relative height' bmse001213 3 6 . 15.00 . 'relative height' bmse001213 3 7 . 14.17 . 'relative height' bmse001213 3 8 . 11.85 . 'relative height' bmse001213 3 9 . 14.96 . 'relative height' bmse001213 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 . 1 137.9521 . . . . . . . . . . . bmse001213 3 2 . 1 136.0316 . . . . . . . . . . . bmse001213 3 3 . 1 71.3153 . . . . . . . . . . . bmse001213 3 4 . 1 69.3257 . . . . . . . . . . . bmse001213 3 5 . 1 51.9773 . . . . . . . . . . . bmse001213 3 6 . 1 48.6419 . . . . . . . . . . . bmse001213 3 7 . 1 44.4804 . . . . . . . . . . . bmse001213 3 8 . 1 39.5167 . . . . . . . . . . . bmse001213 3 9 . 1 30.4600 . . . . . . . . . . . bmse001213 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 bmse001213 _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 . . . . . . bmse001213 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 . . bmse001213 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 . . . bmse001213 4 2 . . . bmse001213 4 3 . . . bmse001213 4 4 . . . bmse001213 4 5 . . . bmse001213 4 6 . . . bmse001213 4 7 . . . bmse001213 4 8 . . . bmse001213 4 9 . . . bmse001213 4 10 . . . bmse001213 4 11 . . . bmse001213 4 12 . . . bmse001213 4 13 . . . bmse001213 4 14 . . . bmse001213 4 15 . . . bmse001213 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 . 5.34 . 'relative height' bmse001213 4 2 . 8.21 . 'relative height' bmse001213 4 3 . -15.00 . 'relative height' bmse001213 4 4 . 6.45 . 'relative height' bmse001213 4 5 . 8.34 . 'relative height' bmse001213 4 6 . 6.03 . 'relative height' bmse001213 4 7 . 11.92 . 'relative height' bmse001213 4 8 . 8.89 . 'relative height' bmse001213 4 9 . 5.87 . 'relative height' bmse001213 4 10 . -9.53 . 'relative height' bmse001213 4 11 . 11.58 . 'relative height' bmse001213 4 12 . -13.48 . 'relative height' bmse001213 4 13 . -11.12 . 'relative height' bmse001213 4 14 . -8.48 . 'relative height' bmse001213 4 15 . 10.82 . 'relative height' bmse001213 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 . 1 137.9560 . . . . . . . . . . . bmse001213 4 2 . 1 136.0355 . . . . . . . . . . . bmse001213 4 3 . 1 73.7287 . . . . . . . . . . . bmse001213 4 4 . 1 71.3206 . . . . . . . . . . . bmse001213 4 5 . 1 69.3286 . . . . . . . . . . . bmse001213 4 6 . 1 51.9828 . . . . . . . . . . . bmse001213 4 7 . 1 48.6457 . . . . . . . . . . . bmse001213 4 8 . 1 44.4837 . . . . . . . . . . . bmse001213 4 9 . 1 39.5207 . . . . . . . . . . . bmse001213 4 10 . 1 32.6836 . . . . . . . . . . . bmse001213 4 11 . 1 30.4638 . . . . . . . . . . . bmse001213 4 12 . 1 24.7836 . . . . . . . . . . . bmse001213 4 13 . 1 23.8509 . . . . . . . . . . . bmse001213 4 14 . 1 22.4338 . . . . . . . . . . . bmse001213 4 15 . 1 20.1575 . . . . . . . . . . . bmse001213 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 bmse001213 _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' . . 165.00 ppm . . . . . . bmse001213 5 2 . . H 1 'Full H' . . 12.99 ppm . . . . . . bmse001213 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 . . bmse001213 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 . . . bmse001213 5 2 . . . bmse001213 5 3 . . . bmse001213 5 4 . . . bmse001213 5 5 . . . bmse001213 5 6 . . . bmse001213 5 7 . . . bmse001213 5 8 . . . bmse001213 5 9 . . . bmse001213 5 10 . . . bmse001213 5 11 . . . bmse001213 5 12 . . . bmse001213 5 13 . . . bmse001213 5 14 . . . bmse001213 5 15 . . . bmse001213 5 16 . . . bmse001213 5 17 . . . bmse001213 5 18 . . . bmse001213 5 19 . . . bmse001213 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 . 118085.71 . 'relative height' bmse001213 5 2 . 115439.26 . 'relative height' bmse001213 5 3 . 131441.80 . 'relative height' bmse001213 5 4 . 139553.58 . 'relative height' bmse001213 5 5 . 202753.92 . 'relative height' bmse001213 5 6 . 267691.75 . 'relative height' bmse001213 5 7 . 110037.67 . 'relative height' bmse001213 5 8 . 113482.74 . 'relative height' bmse001213 5 9 . 174897.84 . 'relative height' bmse001213 5 10 . 70079.12 . 'relative height' bmse001213 5 11 . 65827.14 . 'relative height' bmse001213 5 12 . 85430.03 . 'relative height' bmse001213 5 13 . 86124.17 . 'relative height' bmse001213 5 14 . 103881.77 . 'relative height' bmse001213 5 15 . 56355.12 . 'relative height' bmse001213 5 16 . 80408.56 . 'relative height' bmse001213 5 17 . 39891.30 . 'relative height' bmse001213 5 18 . 98550.59 . 'relative height' bmse001213 5 19 . 402020.37 . 'relative height' bmse001213 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 . 1 138.0061 . . . . . . . . . . . bmse001213 5 1 . 2 6.7912 . . . . . . . . . . . bmse001213 5 2 . 1 136.1233 . . . . . . . . . . . bmse001213 5 2 . 2 6.7769 . . . . . . . . . . . bmse001213 5 3 . 1 73.7330 . . . . . . . . . . . bmse001213 5 3 . 2 3.3474 . . . . . . . . . . . bmse001213 5 4 . 1 73.7330 . . . . . . . . . . . bmse001213 5 4 . 2 4.0274 . . . . . . . . . . . bmse001213 5 5 . 1 71.3175 . . . . . . . . . . . bmse001213 5 5 . 2 5.4619 . . . . . . . . . . . bmse001213 5 6 . 1 69.3115 . . . . . . . . . . . bmse001213 5 6 . 2 4.4836 . . . . . . . . . . . bmse001213 5 7 . 1 51.9813 . . . . . . . . . . . bmse001213 5 7 . 2 1.5557 . . . . . . . . . . . bmse001213 5 8 . 1 48.6862 . . . . . . . . . . . bmse001213 5 8 . 2 2.3674 . . . . . . . . . . . bmse001213 5 9 . 1 44.4848 . . . . . . . . . . . bmse001213 5 9 . 2 2.1222 . . . . . . . . . . . bmse001213 5 10 . 1 39.5421 . . . . . . . . . . . bmse001213 5 10 . 2 1.9362 . . . . . . . . . . . bmse001213 5 11 . 1 32.7870 . . . . . . . . . . . bmse001213 5 11 . 2 1.1753 . . . . . . . . . . . bmse001213 5 12 . 1 32.7870 . . . . . . . . . . . bmse001213 5 12 . 2 2.0546 . . . . . . . . . . . bmse001213 5 13 . 1 30.4803 . . . . . . . . . . . bmse001213 5 13 . 2 2.2660 . . . . . . . . . . . bmse001213 5 14 . 1 24.8786 . . . . . . . . . . . bmse001213 5 14 . 2 1.7925 . . . . . . . . . . . bmse001213 5 15 . 1 23.9724 . . . . . . . . . . . bmse001213 5 15 . 2 1.3951 . . . . . . . . . . . bmse001213 5 16 . 1 23.9724 . . . . . . . . . . . bmse001213 5 16 . 2 2.2575 . . . . . . . . . . . bmse001213 5 17 . 1 22.5719 . . . . . . . . . . . bmse001213 5 17 . 2 1.7079 . . . . . . . . . . . bmse001213 5 18 . 1 22.5719 . . . . . . . . . . . bmse001213 5 18 . 2 1.9320 . . . . . . . . . . . bmse001213 5 19 . 1 20.3477 . . . . . . . . . . . bmse001213 5 19 . 2 0.9301 . . . . . . . . . . . bmse001213 5 stop_ save_