######################### # 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 bmse001215 _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 . . . . . . bmse001215 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 . . bmse001215 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 . . . bmse001215 1 2 . . . bmse001215 1 3 . . . bmse001215 1 4 . . . bmse001215 1 5 . . . bmse001215 1 6 . . . bmse001215 1 7 . . . bmse001215 1 8 . . . bmse001215 1 9 . . . bmse001215 1 10 . . . bmse001215 1 11 . . . bmse001215 1 12 . . . bmse001215 1 13 . . . bmse001215 1 14 . . . bmse001215 1 15 . . . bmse001215 1 16 . . . bmse001215 1 17 . . . bmse001215 1 18 . . . bmse001215 1 19 . . . bmse001215 1 20 . . . bmse001215 1 21 . . . bmse001215 1 22 . . . bmse001215 1 23 . . . bmse001215 1 24 . . . bmse001215 1 25 . . . bmse001215 1 26 . . . bmse001215 1 27 . . . bmse001215 1 28 . . . bmse001215 1 29 . . . bmse001215 1 30 . . . bmse001215 1 31 . . . bmse001215 1 32 . . . bmse001215 1 33 . . . bmse001215 1 34 . . . bmse001215 1 35 . . . bmse001215 1 36 . . . bmse001215 1 37 . . . bmse001215 1 38 . . . bmse001215 1 39 . . . bmse001215 1 40 . . . bmse001215 1 41 . . . bmse001215 1 42 . . . bmse001215 1 43 . . . bmse001215 1 44 . . . bmse001215 1 45 . . . bmse001215 1 46 . . . bmse001215 1 47 . . . bmse001215 1 48 . . . bmse001215 1 49 . . . bmse001215 1 50 . . . bmse001215 1 51 . . . bmse001215 1 52 . . . bmse001215 1 53 . . . bmse001215 1 54 . . . bmse001215 1 55 . . . bmse001215 1 56 . . . bmse001215 1 57 . . . bmse001215 1 58 . . . bmse001215 1 59 . . . bmse001215 1 60 . . . bmse001215 1 61 . . . bmse001215 1 62 . . . bmse001215 1 63 . . . bmse001215 1 64 . . . bmse001215 1 65 . . . bmse001215 1 66 . . . bmse001215 1 67 . . . bmse001215 1 68 . . . bmse001215 1 69 . . . bmse001215 1 70 . . . bmse001215 1 71 . . . bmse001215 1 72 . . . bmse001215 1 73 . . . bmse001215 1 74 . . . bmse001215 1 75 . . . bmse001215 1 76 . . . bmse001215 1 77 . . . bmse001215 1 78 . . . bmse001215 1 79 . . . bmse001215 1 80 . . . bmse001215 1 81 . . . bmse001215 1 82 . . . bmse001215 1 83 . . . bmse001215 1 84 . . . bmse001215 1 85 . . . bmse001215 1 86 . . . bmse001215 1 87 . . . bmse001215 1 88 . . . bmse001215 1 89 . . . bmse001215 1 90 . . . bmse001215 1 91 . . . bmse001215 1 92 . . . bmse001215 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 . 0.58 . 'relative height' bmse001215 1 2 . 3.25 . 'relative height' bmse001215 1 3 . 3.13 . 'relative height' bmse001215 1 4 . 3.26 . 'relative height' bmse001215 1 5 . 3.12 . 'relative height' bmse001215 1 6 . 0.43 . 'relative height' bmse001215 1 7 . 0.58 . 'relative height' bmse001215 1 8 . 0.61 . 'relative height' bmse001215 1 9 . 0.62 . 'relative height' bmse001215 1 10 . 0.87 . 'relative height' bmse001215 1 11 . 0.57 . 'relative height' bmse001215 1 12 . 0.61 . 'relative height' bmse001215 1 13 . 0.53 . 'relative height' bmse001215 1 14 . 0.37 . 'relative height' bmse001215 1 15 . 0.40 . 'relative height' bmse001215 1 16 . 0.53 . 'relative height' bmse001215 1 17 . 0.53 . 'relative height' bmse001215 1 18 . 0.55 . 'relative height' bmse001215 1 19 . 0.69 . 'relative height' bmse001215 1 20 . 0.53 . 'relative height' bmse001215 1 21 . 0.51 . 'relative height' bmse001215 1 22 . 0.48 . 'relative height' bmse001215 1 23 . 0.34 . 'relative height' bmse001215 1 24 . 0.30 . 'relative height' bmse001215 1 25 . 0.44 . 'relative height' bmse001215 1 26 . 0.75 . 'relative height' bmse001215 1 27 . 0.97 . 'relative height' bmse001215 1 28 . 0.69 . 'relative height' bmse001215 1 29 . 0.35 . 'relative height' bmse001215 1 30 . 1.26 . 'relative height' bmse001215 1 31 . 1.27 . 'relative height' bmse001215 1 32 . 1.39 . 'relative height' bmse001215 1 33 . 1.30 . 'relative height' bmse001215 1 34 . 0.37 . 'relative height' bmse001215 1 35 . 0.34 . 'relative height' bmse001215 1 36 . 0.47 . 'relative height' bmse001215 1 37 . 0.38 . 'relative height' bmse001215 1 38 . 0.72 . 'relative height' bmse001215 1 39 . 1.03 . 'relative height' bmse001215 1 40 . 0.37 . 'relative height' bmse001215 1 41 . 1.10 . 'relative height' bmse001215 1 42 . 1.66 . 'relative height' bmse001215 1 43 . 1.23 . 'relative height' bmse001215 1 44 . 2.50 . 'relative height' bmse001215 1 45 . 2.23 . 'relative height' bmse001215 1 46 . 2.57 . 'relative height' bmse001215 1 47 . 1.01 . 'relative height' bmse001215 1 48 . 0.40 . 'relative height' bmse001215 1 49 . 0.49 . 'relative height' bmse001215 1 50 . 1.51 . 'relative height' bmse001215 1 51 . 1.18 . 'relative height' bmse001215 1 52 . 0.79 . 'relative height' bmse001215 1 53 . 0.39 . 'relative height' bmse001215 1 54 . 0.24 . 'relative height' bmse001215 1 55 . 0.37 . 'relative height' bmse001215 1 56 . 0.31 . 'relative height' bmse001215 1 57 . 0.68 . 'relative height' bmse001215 1 58 . 0.73 . 'relative height' bmse001215 1 59 . 0.85 . 'relative height' bmse001215 1 60 . 0.83 . 'relative height' bmse001215 1 61 . 0.66 . 'relative height' bmse001215 1 62 . 0.68 . 'relative height' bmse001215 1 63 . 1.04 . 'relative height' bmse001215 1 64 . 1.05 . 'relative height' bmse001215 1 65 . 0.59 . 'relative height' bmse001215 1 66 . 0.47 . 'relative height' bmse001215 1 67 . 0.60 . 'relative height' bmse001215 1 68 . 0.82 . 'relative height' bmse001215 1 69 . 0.63 . 'relative height' bmse001215 1 70 . 0.71 . 'relative height' bmse001215 1 71 . 0.49 . 'relative height' bmse001215 1 72 . 0.28 . 'relative height' bmse001215 1 73 . 0.69 . 'relative height' bmse001215 1 74 . 1.37 . 'relative height' bmse001215 1 75 . 1.27 . 'relative height' bmse001215 1 76 . 0.57 . 'relative height' bmse001215 1 77 . 0.27 . 'relative height' bmse001215 1 78 . 0.75 . 'relative height' bmse001215 1 79 . 1.15 . 'relative height' bmse001215 1 80 . 1.06 . 'relative height' bmse001215 1 81 . 0.72 . 'relative height' bmse001215 1 82 . 0.58 . 'relative height' bmse001215 1 83 . 0.26 . 'relative height' bmse001215 1 84 . 1.31 . 'relative height' bmse001215 1 85 . 1.45 . 'relative height' bmse001215 1 86 . 1.38 . 'relative height' bmse001215 1 87 . 1.21 . 'relative height' bmse001215 1 88 . 0.92 . 'relative height' bmse001215 1 89 . 0.90 . 'relative height' bmse001215 1 90 . 7.91 . 'relative height' bmse001215 1 91 . 7.81 . 'relative height' bmse001215 1 92 . 2.91 . 'relative height' bmse001215 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 6.3213 . . . . . . . . . . . bmse001215 1 2 . 1 6.2147 . . . . . . . . . . . bmse001215 1 3 . 1 6.2091 . . . . . . . . . . . bmse001215 1 4 . 1 5.6791 . . . . . . . . . . . bmse001215 1 5 . 1 5.6743 . . . . . . . . . . . bmse001215 1 6 . 1 5.5848 . . . . . . . . . . . bmse001215 1 7 . 1 5.0323 . . . . . . . . . . . bmse001215 1 8 . 1 5.0264 . . . . . . . . . . . bmse001215 1 9 . 1 5.0162 . . . . . . . . . . . bmse001215 1 10 . 1 5.0093 . . . . . . . . . . . bmse001215 1 11 . 1 5.0022 . . . . . . . . . . . bmse001215 1 12 . 1 4.9922 . . . . . . . . . . . bmse001215 1 13 . 1 4.9861 . . . . . . . . . . . bmse001215 1 14 . 1 3.9312 . . . . . . . . . . . bmse001215 1 15 . 1 3.9261 . . . . . . . . . . . bmse001215 1 16 . 1 3.9208 . . . . . . . . . . . bmse001215 1 17 . 1 3.9154 . . . . . . . . . . . bmse001215 1 18 . 1 3.9101 . . . . . . . . . . . bmse001215 1 19 . 1 3.9050 . . . . . . . . . . . bmse001215 1 20 . 1 3.8998 . . . . . . . . . . . bmse001215 1 21 . 1 3.8945 . . . . . . . . . . . bmse001215 1 22 . 1 3.8891 . . . . . . . . . . . bmse001215 1 23 . 1 3.8838 . . . . . . . . . . . bmse001215 1 24 . 1 3.8787 . . . . . . . . . . . bmse001215 1 25 . 1 3.3583 . . . . . . . . . . . bmse001215 1 26 . 1 3.3551 . . . . . . . . . . . bmse001215 1 27 . 1 3.3520 . . . . . . . . . . . bmse001215 1 28 . 1 3.3488 . . . . . . . . . . . bmse001215 1 29 . 1 3.3457 . . . . . . . . . . . bmse001215 1 30 . 1 2.5372 . . . . . . . . . . . bmse001215 1 31 . 1 2.5269 . . . . . . . . . . . bmse001215 1 32 . 1 2.5070 . . . . . . . . . . . bmse001215 1 33 . 1 2.4967 . . . . . . . . . . . bmse001215 1 34 . 1 2.4901 . . . . . . . . . . . bmse001215 1 35 . 1 2.4842 . . . . . . . . . . . bmse001215 1 36 . 1 2.4758 . . . . . . . . . . . bmse001215 1 37 . 1 2.4692 . . . . . . . . . . . bmse001215 1 38 . 1 2.4625 . . . . . . . . . . . bmse001215 1 39 . 1 2.4583 . . . . . . . . . . . bmse001215 1 40 . 1 2.4521 . . . . . . . . . . . bmse001215 1 41 . 1 2.4452 . . . . . . . . . . . bmse001215 1 42 . 1 2.4321 . . . . . . . . . . . bmse001215 1 43 . 1 2.4255 . . . . . . . . . . . bmse001215 1 44 . 1 2.4212 . . . . . . . . . . . bmse001215 1 45 . 1 2.4190 . . . . . . . . . . . bmse001215 1 46 . 1 2.4145 . . . . . . . . . . . bmse001215 1 47 . 1 2.4062 . . . . . . . . . . . bmse001215 1 48 . 1 2.4010 . . . . . . . . . . . bmse001215 1 49 . 1 2.3939 . . . . . . . . . . . bmse001215 1 50 . 1 2.3883 . . . . . . . . . . . bmse001215 1 51 . 1 2.3840 . . . . . . . . . . . bmse001215 1 52 . 1 2.3752 . . . . . . . . . . . bmse001215 1 53 . 1 2.3582 . . . . . . . . . . . bmse001215 1 54 . 1 2.2291 . . . . . . . . . . . bmse001215 1 55 . 1 2.2151 . . . . . . . . . . . bmse001215 1 56 . 1 2.2007 . . . . . . . . . . . bmse001215 1 57 . 1 2.1946 . . . . . . . . . . . bmse001215 1 58 . 1 2.1883 . . . . . . . . . . . bmse001215 1 59 . 1 2.1845 . . . . . . . . . . . bmse001215 1 60 . 1 2.1783 . . . . . . . . . . . bmse001215 1 61 . 1 2.1678 . . . . . . . . . . . bmse001215 1 62 . 1 2.1616 . . . . . . . . . . . bmse001215 1 63 . 1 2.1578 . . . . . . . . . . . bmse001215 1 64 . 1 2.1517 . . . . . . . . . . . bmse001215 1 65 . 1 2.1362 . . . . . . . . . . . bmse001215 1 66 . 1 2.1262 . . . . . . . . . . . bmse001215 1 67 . 1 2.1217 . . . . . . . . . . . bmse001215 1 68 . 1 2.1123 . . . . . . . . . . . bmse001215 1 69 . 1 2.1023 . . . . . . . . . . . bmse001215 1 70 . 1 2.0979 . . . . . . . . . . . bmse001215 1 71 . 1 2.0878 . . . . . . . . . . . bmse001215 1 72 . 1 2.0732 . . . . . . . . . . . bmse001215 1 73 . 1 1.8911 . . . . . . . . . . . bmse001215 1 74 . 1 1.8668 . . . . . . . . . . . bmse001215 1 75 . 1 1.8406 . . . . . . . . . . . bmse001215 1 76 . 1 1.8166 . . . . . . . . . . . bmse001215 1 77 . 1 1.8044 . . . . . . . . . . . bmse001215 1 78 . 1 1.7961 . . . . . . . . . . . bmse001215 1 79 . 1 1.7805 . . . . . . . . . . . bmse001215 1 80 . 1 1.7743 . . . . . . . . . . . bmse001215 1 81 . 1 1.7620 . . . . . . . . . . . bmse001215 1 82 . 1 1.7561 . . . . . . . . . . . bmse001215 1 83 . 1 1.5734 . . . . . . . . . . . bmse001215 1 84 . 1 1.5034 . . . . . . . . . . . bmse001215 1 85 . 1 1.4770 . . . . . . . . . . . bmse001215 1 86 . 1 1.4734 . . . . . . . . . . . bmse001215 1 87 . 1 1.4470 . . . . . . . . . . . bmse001215 1 88 . 1 1.2533 . . . . . . . . . . . bmse001215 1 89 . 1 1.2399 . . . . . . . . . . . bmse001215 1 90 . 1 1.1968 . . . . . . . . . . . bmse001215 1 91 . 1 1.1822 . . . . . . . . . . . bmse001215 1 92 . 1 1.1045 . . . . . . . . . . . bmse001215 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 bmse001215 _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 . . . . . . bmse001215 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 . . bmse001215 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 . . . bmse001215 2 2 . . . bmse001215 2 3 . . . bmse001215 2 4 . . . bmse001215 2 5 . . . bmse001215 2 6 . . . bmse001215 2 7 . . . bmse001215 2 8 . . . bmse001215 2 9 . . . bmse001215 2 10 . . . bmse001215 2 11 . . . bmse001215 2 12 . . . bmse001215 2 13 . . . bmse001215 2 14 . . . bmse001215 2 15 . . . bmse001215 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 . 0.63 . 'relative height' bmse001215 2 2 . 0.59 . 'relative height' bmse001215 2 3 . 0.96 . 'relative height' bmse001215 2 4 . 1.48 . 'relative height' bmse001215 2 5 . 1.35 . 'relative height' bmse001215 2 6 . 1.63 . 'relative height' bmse001215 2 7 . 1.26 . 'relative height' bmse001215 2 8 . 1.52 . 'relative height' bmse001215 2 9 . 2.02 . 'relative height' bmse001215 2 10 . 1.60 . 'relative height' bmse001215 2 11 . 1.60 . 'relative height' bmse001215 2 12 . 1.68 . 'relative height' bmse001215 2 13 . 1.59 . 'relative height' bmse001215 2 14 . 1.57 . 'relative height' bmse001215 2 15 . 1.89 . 'relative height' bmse001215 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 . 1 219.1657 . . . . . . . . . . . bmse001215 2 2 . 1 171.9067 . . . . . . . . . . . bmse001215 2 3 . 1 141.9947 . . . . . . . . . . . bmse001215 2 4 . 1 122.9477 . . . . . . . . . . . bmse001215 2 5 . 1 82.8457 . . . . . . . . . . . bmse001215 2 6 . 1 82.0803 . . . . . . . . . . . bmse001215 2 7 . 1 55.4853 . . . . . . . . . . . bmse001215 2 8 . 1 40.6094 . . . . . . . . . . . bmse001215 2 9 . 1 39.2999 . . . . . . . . . . . bmse001215 2 10 . 1 36.9773 . . . . . . . . . . . bmse001215 2 11 . 1 36.0671 . . . . . . . . . . . bmse001215 2 12 . 1 33.1307 . . . . . . . . . . . bmse001215 2 13 . 1 30.6653 . . . . . . . . . . . bmse001215 2 14 . 1 22.7564 . . . . . . . . . . . bmse001215 2 15 . 1 18.8804 . . . . . . . . . . . bmse001215 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 . . . . 12 219.1657 1 . 1 1 1 BMET001215 C12 . . . bmse001215 2 2 1 . . . . 13 171.9067 1 . 1 1 1 BMET001215 C13 . . . bmse001215 2 3 1 . . . . 9 141.9947 1 . 1 1 1 BMET001215 C9 . . . bmse001215 2 4 1 . . . . 2 122.9477 1 . 1 1 1 BMET001215 C2 . . . bmse001215 2 5 1 . . . . 15 82.8457 1 . 1 1 1 BMET001215 C15 . . . bmse001215 2 6 1 . . . . 11 82.0803 1 . 1 1 1 BMET001215 C11 . . . bmse001215 2 7 1 . . . . 14 55.4853 1 . 1 1 1 BMET001215 C14 . . . bmse001215 2 8 1 . . . . 8 40.6094 1 . 1 1 1 BMET001215 C8 . . . bmse001215 2 9 1 . . . . 10 39.2999 1 . 1 1 1 BMET001215 C10 . . . bmse001215 2 10 1 . . . . 6 36.9773 1 . 1 1 1 BMET001215 C6 . . . bmse001215 2 11 1 . . . . 7 36.0671 1 . 1 1 1 BMET001215 C7 . . . bmse001215 2 12 1 . . . . 5 33.1307 1 . 1 1 1 BMET001215 C5 . . . bmse001215 2 13 1 . . . . 4 30.6653 1 . 1 1 1 BMET001215 C4 . . . bmse001215 2 14 1 . . . . 3 22.7564 1 . 1 1 1 BMET001215 C3 . . . bmse001215 2 15 1 . . . . 1 18.8804 1 . 1 1 1 BMET001215 C1 . . . bmse001215 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 bmse001215 _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 . . . . . . bmse001215 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 . . bmse001215 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 . . . bmse001215 3 2 . . . bmse001215 3 3 . . . bmse001215 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 . 13.03 . 'relative height' bmse001215 3 2 . 13.40 . 'relative height' bmse001215 3 3 . 15.00 . 'relative height' bmse001215 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 82.0505 . . . . . . . . . . . bmse001215 3 2 . 1 40.5773 . . . . . . . . . . . bmse001215 3 3 . 1 39.2679 . . . . . . . . . . . bmse001215 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 bmse001215 _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 . . . . . . bmse001215 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 . . bmse001215 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 . . . bmse001215 4 2 . . . bmse001215 4 3 . . . bmse001215 4 4 . . . bmse001215 4 5 . . . bmse001215 4 6 . . . bmse001215 4 7 . . . bmse001215 4 8 . . . bmse001215 4 9 . . . bmse001215 4 10 . . . bmse001215 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 . -7.82 . 'relative height' bmse001215 4 2 . 5.99 . 'relative height' bmse001215 4 3 . 6.90 . 'relative height' bmse001215 4 4 . 6.60 . 'relative height' bmse001215 4 5 . -11.08 . 'relative height' bmse001215 4 6 . -11.10 . 'relative height' bmse001215 4 7 . -10.71 . 'relative height' bmse001215 4 8 . -8.91 . 'relative height' bmse001215 4 9 . 15.00 . 'relative height' bmse001215 4 10 . 11.68 . 'relative height' bmse001215 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 . 1 122.9504 . . . . . . . . . . . bmse001215 4 2 . 1 82.0879 . . . . . . . . . . . bmse001215 4 3 . 1 40.6155 . . . . . . . . . . . bmse001215 4 4 . 1 39.3049 . . . . . . . . . . . bmse001215 4 5 . 1 36.9812 . . . . . . . . . . . bmse001215 4 6 . 1 36.0711 . . . . . . . . . . . bmse001215 4 7 . 1 33.1365 . . . . . . . . . . . bmse001215 4 8 . 1 30.6715 . . . . . . . . . . . bmse001215 4 9 . 1 22.7595 . . . . . . . . . . . bmse001215 4 10 . 1 18.8856 . . . . . . . . . . . bmse001215 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 bmse001215 _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 . . . . . . bmse001215 5 2 . . H 1 'Full H' . . 12.99 ppm . . . . . . bmse001215 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 . . bmse001215 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 . . . bmse001215 5 2 . . . bmse001215 5 3 . . . bmse001215 5 4 . . . bmse001215 5 5 . . . bmse001215 5 6 . . . bmse001215 5 7 . . . bmse001215 5 8 . . . bmse001215 5 9 . . . bmse001215 5 10 . . . bmse001215 5 11 . . . bmse001215 5 12 . . . bmse001215 5 13 . . . bmse001215 5 14 . . . bmse001215 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 . 278815.09 . 'relative height' bmse001215 5 2 . 284004.78 . 'relative height' bmse001215 5 3 . 169039.87 . 'relative height' bmse001215 5 4 . 144366.17 . 'relative height' bmse001215 5 5 . 152012.18 . 'relative height' bmse001215 5 6 . 142773.59 . 'relative height' bmse001215 5 7 . 108913.89 . 'relative height' bmse001215 5 8 . 131066.94 . 'relative height' bmse001215 5 9 . 120691.87 . 'relative height' bmse001215 5 10 . 251603.43 . 'relative height' bmse001215 5 11 . 139876.02 . 'relative height' bmse001215 5 12 . 113772.78 . 'relative height' bmse001215 5 13 . 669581.77 . 'relative height' bmse001215 5 14 . 521526.15 . 'relative height' bmse001215 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 . 1 122.9229 . . . . . . . . . . . bmse001215 5 1 . 2 6.2039 . . . . . . . . . . . bmse001215 5 2 . 1 122.8965 . . . . . . . . . . . bmse001215 5 2 . 2 5.6717 . . . . . . . . . . . bmse001215 5 3 . 1 82.1397 . . . . . . . . . . . bmse001215 5 3 . 2 5.0015 . . . . . . . . . . . bmse001215 5 4 . 1 40.6777 . . . . . . . . . . . bmse001215 5 4 . 2 2.1086 . . . . . . . . . . . bmse001215 5 5 . 1 39.3543 . . . . . . . . . . . bmse001215 5 5 . 2 3.8998 . . . . . . . . . . . bmse001215 5 6 . 1 37.0227 . . . . . . . . . . . bmse001215 5 6 . 2 2.1676 . . . . . . . . . . . bmse001215 5 7 . 1 36.9596 . . . . . . . . . . . bmse001215 5 7 . 2 1.8456 . . . . . . . . . . . bmse001215 5 8 . 1 36.1089 . . . . . . . . . . . bmse001215 5 8 . 2 2.5167 . . . . . . . . . . . bmse001215 5 9 . 1 36.1404 . . . . . . . . . . . bmse001215 5 9 . 2 1.4692 . . . . . . . . . . . bmse001215 5 10 . 1 33.2101 . . . . . . . . . . . bmse001215 5 10 . 2 2.4170 . . . . . . . . . . . bmse001215 5 11 . 1 30.7839 . . . . . . . . . . . bmse001215 5 11 . 2 1.7685 . . . . . . . . . . . bmse001215 5 12 . 1 30.7839 . . . . . . . . . . . bmse001215 5 12 . 2 2.3943 . . . . . . . . . . . bmse001215 5 13 . 1 22.6448 . . . . . . . . . . . bmse001215 5 13 . 2 1.0761 . . . . . . . . . . . bmse001215 5 14 . 1 18.8324 . . . . . . . . . . . bmse001215 5 14 . 2 1.1812 . . . . . . . . . . . bmse001215 5 stop_ save_