######################### # 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 bmse001221 _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 . . . . . . bmse001221 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 . . bmse001221 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 . . . bmse001221 1 2 . . . bmse001221 1 3 . . . bmse001221 1 4 . . . bmse001221 1 5 . . . bmse001221 1 6 . . . bmse001221 1 7 . . . bmse001221 1 8 . . . bmse001221 1 9 . . . bmse001221 1 10 . . . bmse001221 1 11 . . . bmse001221 1 12 . . . bmse001221 1 13 . . . bmse001221 1 14 . . . bmse001221 1 15 . . . bmse001221 1 16 . . . bmse001221 1 17 . . . bmse001221 1 18 . . . bmse001221 1 19 . . . bmse001221 1 20 . . . bmse001221 1 21 . . . bmse001221 1 22 . . . bmse001221 1 23 . . . bmse001221 1 24 . . . bmse001221 1 25 . . . bmse001221 1 26 . . . bmse001221 1 27 . . . bmse001221 1 28 . . . bmse001221 1 29 . . . bmse001221 1 30 . . . bmse001221 1 31 . . . bmse001221 1 32 . . . bmse001221 1 33 . . . bmse001221 1 34 . . . bmse001221 1 35 . . . bmse001221 1 36 . . . bmse001221 1 37 . . . bmse001221 1 38 . . . bmse001221 1 39 . . . bmse001221 1 40 . . . bmse001221 1 41 . . . bmse001221 1 42 . . . bmse001221 1 43 . . . bmse001221 1 44 . . . bmse001221 1 45 . . . bmse001221 1 46 . . . bmse001221 1 47 . . . bmse001221 1 48 . . . bmse001221 1 49 . . . bmse001221 1 50 . . . bmse001221 1 51 . . . bmse001221 1 52 . . . bmse001221 1 53 . . . bmse001221 1 54 . . . bmse001221 1 55 . . . bmse001221 1 56 . . . bmse001221 1 57 . . . bmse001221 1 58 . . . bmse001221 1 59 . . . bmse001221 1 60 . . . bmse001221 1 61 . . . bmse001221 1 62 . . . bmse001221 1 63 . . . bmse001221 1 64 . . . bmse001221 1 65 . . . bmse001221 1 66 . . . bmse001221 1 67 . . . bmse001221 1 68 . . . bmse001221 1 69 . . . bmse001221 1 70 . . . bmse001221 1 71 . . . bmse001221 1 72 . . . bmse001221 1 73 . . . bmse001221 1 74 . . . bmse001221 1 75 . . . bmse001221 1 76 . . . bmse001221 1 77 . . . bmse001221 1 78 . . . bmse001221 1 79 . . . bmse001221 1 80 . . . bmse001221 1 81 . . . bmse001221 1 82 . . . bmse001221 1 83 . . . bmse001221 1 84 . . . bmse001221 1 85 . . . bmse001221 1 86 . . . bmse001221 1 87 . . . bmse001221 1 88 . . . bmse001221 1 89 . . . bmse001221 1 90 . . . bmse001221 1 91 . . . bmse001221 1 92 . . . bmse001221 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 . 0.62 . 'relative height' bmse001221 1 2 . 0.36 . 'relative height' bmse001221 1 3 . 0.36 . 'relative height' bmse001221 1 4 . 1.36 . 'relative height' bmse001221 1 5 . 1.08 . 'relative height' bmse001221 1 6 . 0.70 . 'relative height' bmse001221 1 7 . 0.90 . 'relative height' bmse001221 1 8 . 0.92 . 'relative height' bmse001221 1 9 . 2.21 . 'relative height' bmse001221 1 10 . 1.82 . 'relative height' bmse001221 1 11 . 0.66 . 'relative height' bmse001221 1 12 . 0.63 . 'relative height' bmse001221 1 13 . 1.30 . 'relative height' bmse001221 1 14 . 0.71 . 'relative height' bmse001221 1 15 . 0.72 . 'relative height' bmse001221 1 16 . 1.44 . 'relative height' bmse001221 1 17 . 0.76 . 'relative height' bmse001221 1 18 . 0.33 . 'relative height' bmse001221 1 19 . 0.69 . 'relative height' bmse001221 1 20 . 0.69 . 'relative height' bmse001221 1 21 . 0.46 . 'relative height' bmse001221 1 22 . 1.47 . 'relative height' bmse001221 1 23 . 1.49 . 'relative height' bmse001221 1 24 . 2.94 . 'relative height' bmse001221 1 25 . 1.24 . 'relative height' bmse001221 1 26 . 1.47 . 'relative height' bmse001221 1 27 . 0.89 . 'relative height' bmse001221 1 28 . 0.92 . 'relative height' bmse001221 1 29 . 1.32 . 'relative height' bmse001221 1 30 . 0.38 . 'relative height' bmse001221 1 31 . 0.70 . 'relative height' bmse001221 1 32 . 0.42 . 'relative height' bmse001221 1 33 . 0.78 . 'relative height' bmse001221 1 34 . 0.61 . 'relative height' bmse001221 1 35 . 0.42 . 'relative height' bmse001221 1 36 . 0.84 . 'relative height' bmse001221 1 37 . 0.49 . 'relative height' bmse001221 1 38 . 0.75 . 'relative height' bmse001221 1 39 . 0.28 . 'relative height' bmse001221 1 40 . 0.34 . 'relative height' bmse001221 1 41 . 0.22 . 'relative height' bmse001221 1 42 . 0.60 . 'relative height' bmse001221 1 43 . 0.64 . 'relative height' bmse001221 1 44 . 0.39 . 'relative height' bmse001221 1 45 . 0.61 . 'relative height' bmse001221 1 46 . 0.70 . 'relative height' bmse001221 1 47 . 0.64 . 'relative height' bmse001221 1 48 . 0.87 . 'relative height' bmse001221 1 49 . 0.62 . 'relative height' bmse001221 1 50 . 0.82 . 'relative height' bmse001221 1 51 . 1.13 . 'relative height' bmse001221 1 52 . 1.31 . 'relative height' bmse001221 1 53 . 1.32 . 'relative height' bmse001221 1 54 . 2.03 . 'relative height' bmse001221 1 55 . 0.84 . 'relative height' bmse001221 1 56 . 2.01 . 'relative height' bmse001221 1 57 . 1.84 . 'relative height' bmse001221 1 58 . 2.07 . 'relative height' bmse001221 1 59 . 0.48 . 'relative height' bmse001221 1 60 . 1.13 . 'relative height' bmse001221 1 61 . 0.54 . 'relative height' bmse001221 1 62 . 0.51 . 'relative height' bmse001221 1 63 . 0.65 . 'relative height' bmse001221 1 64 . 0.76 . 'relative height' bmse001221 1 65 . 0.71 . 'relative height' bmse001221 1 66 . 0.66 . 'relative height' bmse001221 1 67 . 0.74 . 'relative height' bmse001221 1 68 . 0.71 . 'relative height' bmse001221 1 69 . 0.34 . 'relative height' bmse001221 1 70 . 0.34 . 'relative height' bmse001221 1 71 . 0.50 . 'relative height' bmse001221 1 72 . 0.52 . 'relative height' bmse001221 1 73 . 0.86 . 'relative height' bmse001221 1 74 . 0.81 . 'relative height' bmse001221 1 75 . 0.39 . 'relative height' bmse001221 1 76 . 0.36 . 'relative height' bmse001221 1 77 . 12.12 . 'relative height' bmse001221 1 78 . 12.20 . 'relative height' bmse001221 1 79 . 0.46 . 'relative height' bmse001221 1 80 . 0.45 . 'relative height' bmse001221 1 81 . 0.74 . 'relative height' bmse001221 1 82 . 0.76 . 'relative height' bmse001221 1 83 . 0.37 . 'relative height' bmse001221 1 84 . 0.34 . 'relative height' bmse001221 1 85 . 1.25 . 'relative height' bmse001221 1 86 . 1.24 . 'relative height' bmse001221 1 87 . 0.17 . 'relative height' bmse001221 1 88 . 1.14 . 'relative height' bmse001221 1 89 . 1.10 . 'relative height' bmse001221 1 90 . 15.00 . 'relative height' bmse001221 1 91 . 12.14 . 'relative height' bmse001221 1 92 . 12.88 . 'relative height' bmse001221 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 3.9772 . . . . . . . . . . . bmse001221 1 2 . 1 3.9699 . . . . . . . . . . . bmse001221 1 3 . 1 3.9671 . . . . . . . . . . . bmse001221 1 4 . 1 3.9602 . . . . . . . . . . . bmse001221 1 5 . 1 3.9524 . . . . . . . . . . . bmse001221 1 6 . 1 3.9435 . . . . . . . . . . . bmse001221 1 7 . 1 3.9350 . . . . . . . . . . . bmse001221 1 8 . 1 3.8899 . . . . . . . . . . . bmse001221 1 9 . 1 3.8737 . . . . . . . . . . . bmse001221 1 10 . 1 3.8571 . . . . . . . . . . . bmse001221 1 11 . 1 3.8407 . . . . . . . . . . . bmse001221 1 12 . 1 2.0010 . . . . . . . . . . . bmse001221 1 13 . 1 1.9944 . . . . . . . . . . . bmse001221 1 14 . 1 1.9881 . . . . . . . . . . . bmse001221 1 15 . 1 1.9777 . . . . . . . . . . . bmse001221 1 16 . 1 1.9712 . . . . . . . . . . . bmse001221 1 17 . 1 1.9652 . . . . . . . . . . . bmse001221 1 18 . 1 1.8144 . . . . . . . . . . . bmse001221 1 19 . 1 1.8086 . . . . . . . . . . . bmse001221 1 20 . 1 1.8018 . . . . . . . . . . . bmse001221 1 21 . 1 1.7957 . . . . . . . . . . . bmse001221 1 22 . 1 1.7916 . . . . . . . . . . . bmse001221 1 23 . 1 1.7818 . . . . . . . . . . . bmse001221 1 24 . 1 1.7755 . . . . . . . . . . . bmse001221 1 25 . 1 1.7687 . . . . . . . . . . . bmse001221 1 26 . 1 1.7666 . . . . . . . . . . . bmse001221 1 27 . 1 1.7597 . . . . . . . . . . . bmse001221 1 28 . 1 1.7581 . . . . . . . . . . . bmse001221 1 29 . 1 1.7516 . . . . . . . . . . . bmse001221 1 30 . 1 1.7462 . . . . . . . . . . . bmse001221 1 31 . 1 1.7357 . . . . . . . . . . . bmse001221 1 32 . 1 1.7264 . . . . . . . . . . . bmse001221 1 33 . 1 1.7192 . . . . . . . . . . . bmse001221 1 34 . 1 1.7121 . . . . . . . . . . . bmse001221 1 35 . 1 1.6985 . . . . . . . . . . . bmse001221 1 36 . 1 1.6916 . . . . . . . . . . . bmse001221 1 37 . 1 1.6846 . . . . . . . . . . . bmse001221 1 38 . 1 1.6752 . . . . . . . . . . . bmse001221 1 39 . 1 1.6716 . . . . . . . . . . . bmse001221 1 40 . 1 1.6638 . . . . . . . . . . . bmse001221 1 41 . 1 1.6558 . . . . . . . . . . . bmse001221 1 42 . 1 1.5254 . . . . . . . . . . . bmse001221 1 43 . 1 1.5226 . . . . . . . . . . . bmse001221 1 44 . 1 1.5159 . . . . . . . . . . . bmse001221 1 45 . 1 1.5004 . . . . . . . . . . . bmse001221 1 46 . 1 1.4971 . . . . . . . . . . . bmse001221 1 47 . 1 1.4941 . . . . . . . . . . . bmse001221 1 48 . 1 1.4911 . . . . . . . . . . . bmse001221 1 49 . 1 1.4850 . . . . . . . . . . . bmse001221 1 50 . 1 1.4782 . . . . . . . . . . . bmse001221 1 51 . 1 1.4706 . . . . . . . . . . . bmse001221 1 52 . 1 1.4642 . . . . . . . . . . . bmse001221 1 53 . 1 1.4609 . . . . . . . . . . . bmse001221 1 54 . 1 1.4579 . . . . . . . . . . . bmse001221 1 55 . 1 1.4514 . . . . . . . . . . . bmse001221 1 56 . 1 1.4419 . . . . . . . . . . . bmse001221 1 57 . 1 1.4391 . . . . . . . . . . . bmse001221 1 58 . 1 1.4353 . . . . . . . . . . . bmse001221 1 59 . 1 1.4259 . . . . . . . . . . . bmse001221 1 60 . 1 1.4175 . . . . . . . . . . . bmse001221 1 61 . 1 1.3788 . . . . . . . . . . . bmse001221 1 62 . 1 1.3728 . . . . . . . . . . . bmse001221 1 63 . 1 1.3544 . . . . . . . . . . . bmse001221 1 64 . 1 1.3523 . . . . . . . . . . . bmse001221 1 65 . 1 1.3478 . . . . . . . . . . . bmse001221 1 66 . 1 1.3460 . . . . . . . . . . . bmse001221 1 67 . 1 1.3274 . . . . . . . . . . . bmse001221 1 68 . 1 1.3206 . . . . . . . . . . . bmse001221 1 69 . 1 1.3009 . . . . . . . . . . . bmse001221 1 70 . 1 1.2941 . . . . . . . . . . . bmse001221 1 71 . 1 1.2530 . . . . . . . . . . . bmse001221 1 72 . 1 1.2437 . . . . . . . . . . . bmse001221 1 73 . 1 1.2250 . . . . . . . . . . . bmse001221 1 74 . 1 1.2164 . . . . . . . . . . . bmse001221 1 75 . 1 1.1981 . . . . . . . . . . . bmse001221 1 76 . 1 1.1902 . . . . . . . . . . . bmse001221 1 77 . 1 1.1263 . . . . . . . . . . . bmse001221 1 78 . 1 1.1250 . . . . . . . . . . . bmse001221 1 79 . 1 1.1033 . . . . . . . . . . . bmse001221 1 80 . 1 1.0959 . . . . . . . . . . . bmse001221 1 81 . 1 1.0769 . . . . . . . . . . . bmse001221 1 82 . 1 1.0699 . . . . . . . . . . . bmse001221 1 83 . 1 1.0510 . . . . . . . . . . . bmse001221 1 84 . 1 1.0446 . . . . . . . . . . . bmse001221 1 85 . 1 1.0144 . . . . . . . . . . . bmse001221 1 86 . 1 1.0089 . . . . . . . . . . . bmse001221 1 87 . 1 0.9996 . . . . . . . . . . . bmse001221 1 88 . 1 0.9896 . . . . . . . . . . . bmse001221 1 89 . 1 0.9844 . . . . . . . . . . . bmse001221 1 90 . 1 0.9164 . . . . . . . . . . . bmse001221 1 91 . 1 0.8771 . . . . . . . . . . . bmse001221 1 92 . 1 0.8708 . . . . . . . . . . . bmse001221 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 bmse001221 _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 . . . . . . bmse001221 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 . . bmse001221 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 . . . bmse001221 2 2 . . . bmse001221 2 3 . . . bmse001221 2 4 . . . bmse001221 2 5 . . . bmse001221 2 6 . . . bmse001221 2 7 . . . bmse001221 2 8 . . . bmse001221 2 9 . . . bmse001221 2 10 . . . bmse001221 2 11 . . . bmse001221 2 12 . . . bmse001221 2 13 . . . bmse001221 2 14 . . . bmse001221 2 15 . . . bmse001221 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 . 1.03 . 'relative height' bmse001221 2 2 . 2.16 . 'relative height' bmse001221 2 3 . 2.21 . 'relative height' bmse001221 2 4 . 2.05 . 'relative height' bmse001221 2 5 . 2.12 . 'relative height' bmse001221 2 6 . 2.26 . 'relative height' bmse001221 2 7 . 2.27 . 'relative height' bmse001221 2 8 . 1.28 . 'relative height' bmse001221 2 9 . 2.20 . 'relative height' bmse001221 2 10 . 1.30 . 'relative height' bmse001221 2 11 . 2.16 . 'relative height' bmse001221 2 12 . 3.92 . 'relative height' bmse001221 2 13 . 2.27 . 'relative height' bmse001221 2 14 . 2.25 . 'relative height' bmse001221 2 15 . 2.15 . 'relative height' bmse001221 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 79.9076 . . . . . . . . . . . bmse001221 2 2 . 1 64.9865 . . . . . . . . . . . bmse001221 2 3 . 1 60.1006 . . . . . . . . . . . bmse001221 2 4 . 1 57.2334 . . . . . . . . . . . bmse001221 2 5 . 1 42.4189 . . . . . . . . . . . bmse001221 2 6 . 1 39.9324 . . . . . . . . . . . bmse001221 2 7 . 1 39.7275 . . . . . . . . . . . bmse001221 2 8 . 1 36.1744 . . . . . . . . . . . bmse001221 2 9 . 1 33.5873 . . . . . . . . . . . bmse001221 2 10 . 1 33.0702 . . . . . . . . . . . bmse001221 2 11 . 1 22.6305 . . . . . . . . . . . bmse001221 2 12 . 1 21.1381 . . . . . . . . . . . bmse001221 2 13 . 1 20.6428 . . . . . . . . . . . bmse001221 2 14 . 1 18.3972 . . . . . . . . . . . bmse001221 2 15 . 1 15.0447 . . . . . . . . . . . bmse001221 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 . . . . 16 79.9076 1 . 1 1 1 BMET001221 C16 . . . bmse001221 2 2 1 . . . . 11 64.9865 1 . 1 1 1 BMET001221 C11 . . . bmse001221 2 3 1 . . . . 13 60.1006 1 . 1 1 1 BMET001221 C13 . . . bmse001221 2 4 1 . . . . 12 57.2334 1 . 1 1 1 BMET001221 C12 . . . bmse001221 2 5 1 . . . . 8 42.4189 1 . 1 1 1 BMET001221 C8 . . . bmse001221 2 6 1 . . . . 9 39.9324 1 . 1 1 1 BMET001221 C9 . . . bmse001221 2 7 1 . . . . 10 39.7275 1 . 1 1 1 BMET001221 C10 . . . bmse001221 2 8 1 . . . . 15 36.1744 1 . 1 1 1 BMET001221 C15 . . . bmse001221 2 9 1 . . . . 4 33.5873 1 . 1 1 1 BMET001221 C4 . . . bmse001221 2 10 1 . . . . 14 33.0702 1 . 1 1 1 BMET001221 C14 . . . bmse001221 2 11 1 . . . . 7 22.6305 1 . 1 1 1 BMET001221 C7 . . . bmse001221 2 12 1 . . . . 1 21.1381 1 . 1 1 1 BMET001221 C1 . . . bmse001221 2 13 1 . . . . 6 20.6428 1 . 1 1 1 BMET001221 C6 . . . bmse001221 2 14 1 . . . . 5 18.3972 1 . 1 1 1 BMET001221 C5 . . . bmse001221 2 15 1 . . . . 3 15.0447 1 . 1 1 1 BMET001221 C3 . . . bmse001221 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 bmse001221 _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 . . . . . . bmse001221 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 . . bmse001221 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 . . . bmse001221 3 2 . . . bmse001221 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 . 15.00 . 'relative height' bmse001221 3 2 . 7.10 . 'relative height' bmse001221 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 60.0918 . . . . . . . . . . . bmse001221 3 2 . 1 57.2245 . . . . . . . . . . . bmse001221 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 bmse001221 _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 . . . . . . bmse001221 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 . . bmse001221 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 . . . bmse001221 4 2 . . . bmse001221 4 3 . . . bmse001221 4 4 . . . bmse001221 4 5 . . . bmse001221 4 6 . . . bmse001221 4 7 . . . bmse001221 4 8 . . . bmse001221 4 9 . . . bmse001221 4 10 . . . bmse001221 4 11 . . . bmse001221 4 12 . . . bmse001221 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 . -12.58 . 'relative height' bmse001221 4 2 . 11.12 . 'relative height' bmse001221 4 3 . 5.80 . 'relative height' bmse001221 4 4 . -12.34 . 'relative height' bmse001221 4 5 . -10.51 . 'relative height' bmse001221 4 6 . -12.98 . 'relative height' bmse001221 4 7 . 12.96 . 'relative height' bmse001221 4 8 . -12.37 . 'relative height' bmse001221 4 9 . 15.00 . 'relative height' bmse001221 4 10 . -11.49 . 'relative height' bmse001221 4 11 . -11.33 . 'relative height' bmse001221 4 12 . 8.42 . 'relative height' bmse001221 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 64.9832 . . . . . . . . . . . bmse001221 4 2 . 1 60.0979 . . . . . . . . . . . bmse001221 4 3 . 1 57.2297 . . . . . . . . . . . bmse001221 4 4 . 1 42.4147 . . . . . . . . . . . bmse001221 4 5 . 1 39.9289 . . . . . . . . . . . bmse001221 4 6 . 1 39.7265 . . . . . . . . . . . bmse001221 4 7 . 1 33.5839 . . . . . . . . . . . bmse001221 4 8 . 1 22.6284 . . . . . . . . . . . bmse001221 4 9 . 1 21.1369 . . . . . . . . . . . bmse001221 4 10 . 1 20.6412 . . . . . . . . . . . bmse001221 4 11 . 1 18.3939 . . . . . . . . . . . bmse001221 4 12 . 1 15.0417 . . . . . . . . . . . bmse001221 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 bmse001221 _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 . . . . . . bmse001221 5 2 . . H 1 'Full H' . . 12.99 ppm . . . . . . bmse001221 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 . . bmse001221 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 . . . bmse001221 5 2 . . . bmse001221 5 3 . . . bmse001221 5 4 . . . bmse001221 5 5 . . . bmse001221 5 6 . . . bmse001221 5 7 . . . bmse001221 5 8 . . . bmse001221 5 9 . . . bmse001221 5 10 . . . bmse001221 5 11 . . . bmse001221 5 12 . . . bmse001221 5 13 . . . bmse001221 5 14 . . . bmse001221 5 15 . . . bmse001221 5 16 . . . bmse001221 5 17 . . . bmse001221 5 18 . . . bmse001221 5 19 . . . bmse001221 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 . 94026.44 . 'relative height' bmse001221 5 2 . 100786.68 . 'relative height' bmse001221 5 3 . 62463.84 . 'relative height' bmse001221 5 4 . 71344.27 . 'relative height' bmse001221 5 5 . 66735.18 . 'relative height' bmse001221 5 6 . 47567.82 . 'relative height' bmse001221 5 7 . 55504.82 . 'relative height' bmse001221 5 8 . 41003.75 . 'relative height' bmse001221 5 9 . 65674.97 . 'relative height' bmse001221 5 10 . 70733.13 . 'relative height' bmse001221 5 11 . 352621.69 . 'relative height' bmse001221 5 12 . 238082.46 . 'relative height' bmse001221 5 13 . 253149.98 . 'relative height' bmse001221 5 14 . 236016.40 . 'relative height' bmse001221 5 15 . 89020.31 . 'relative height' bmse001221 5 16 . 45337.25 . 'relative height' bmse001221 5 17 . 30183.63 . 'relative height' bmse001221 5 18 . 49303.00 . 'relative height' bmse001221 5 19 . 32820.78 . 'relative height' bmse001221 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 64.9379 . . . . . . . . . . . bmse001221 5 1 . 2 3.8226 . . . . . . . . . . . bmse001221 5 2 . 1 64.9379 . . . . . . . . . . . bmse001221 5 2 . 2 3.9072 . . . . . . . . . . . bmse001221 5 3 . 1 60.1383 . . . . . . . . . . . bmse001221 5 3 . 2 1.3950 . . . . . . . . . . . bmse001221 5 4 . 1 57.1956 . . . . . . . . . . . bmse001221 5 4 . 2 0.9602 . . . . . . . . . . . bmse001221 5 5 . 1 42.2907 . . . . . . . . . . . bmse001221 5 5 . 2 1.4042 . . . . . . . . . . . bmse001221 5 6 . 1 42.2907 . . . . . . . . . . . bmse001221 5 6 . 2 1.1789 . . . . . . . . . . . bmse001221 5 7 . 1 39.7502 . . . . . . . . . . . bmse001221 5 7 . 2 1.0276 . . . . . . . . . . . bmse001221 5 8 . 1 39.6008 . . . . . . . . . . . bmse001221 5 8 . 2 1.3901 . . . . . . . . . . . bmse001221 5 9 . 1 39.8250 . . . . . . . . . . . bmse001221 5 9 . 2 1.4640 . . . . . . . . . . . bmse001221 5 10 . 1 39.6414 . . . . . . . . . . . bmse001221 5 10 . 2 1.9341 . . . . . . . . . . . bmse001221 5 11 . 1 33.4981 . . . . . . . . . . . bmse001221 5 11 . 2 0.8680 . . . . . . . . . . . bmse001221 5 12 . 1 21.1529 . . . . . . . . . . . bmse001221 5 12 . 2 0.8267 . . . . . . . . . . . bmse001221 5 13 . 1 21.2251 . . . . . . . . . . . bmse001221 5 13 . 2 1.0785 . . . . . . . . . . . bmse001221 5 14 . 1 15.0886 . . . . . . . . . . . bmse001221 5 14 . 2 0.8305 . . . . . . . . . . . bmse001221 5 15 . 1 22.8134 . . . . . . . . . . . bmse001221 5 15 . 2 1.7173 . . . . . . . . . . . bmse001221 5 16 . 1 20.5032 . . . . . . . . . . . bmse001221 5 16 . 2 1.7436 . . . . . . . . . . . bmse001221 5 17 . 1 20.3588 . . . . . . . . . . . bmse001221 5 17 . 2 1.2964 . . . . . . . . . . . bmse001221 5 18 . 1 18.4817 . . . . . . . . . . . bmse001221 5 18 . 2 1.4129 . . . . . . . . . . . bmse001221 5 19 . 1 18.4817 . . . . . . . . . . . bmse001221 5 19 . 2 1.6459 . . . . . . . . . . . bmse001221 5 stop_ save_