######################### # 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 bmse001332 _Spectral_peak_list.ID 1 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 2 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_2 _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_1 _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 . . . . . . bmse001332 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 . . bmse001332 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 . . . bmse001332 1 2 . . . bmse001332 1 3 . . . bmse001332 1 4 . . . bmse001332 1 5 . . . bmse001332 1 6 . . . bmse001332 1 7 . . . bmse001332 1 8 . . . bmse001332 1 9 . . . bmse001332 1 10 . . . bmse001332 1 11 . . . bmse001332 1 12 . . . bmse001332 1 13 . . . bmse001332 1 14 . . . bmse001332 1 15 . . . bmse001332 1 16 . . . bmse001332 1 17 . . . bmse001332 1 18 . . . bmse001332 1 19 . . . bmse001332 1 20 . . . bmse001332 1 21 . . . bmse001332 1 22 . . . bmse001332 1 23 . . . bmse001332 1 24 . . . bmse001332 1 25 . . . bmse001332 1 26 . . . bmse001332 1 27 . . . bmse001332 1 28 . . . bmse001332 1 29 . . . bmse001332 1 30 . . . bmse001332 1 31 . . . bmse001332 1 32 . . . bmse001332 1 33 . . . bmse001332 1 34 . . . bmse001332 1 35 . . . bmse001332 1 36 . . . bmse001332 1 37 . . . bmse001332 1 38 . . . bmse001332 1 39 . . . bmse001332 1 40 . . . bmse001332 1 41 . . . bmse001332 1 42 . . . bmse001332 1 43 . . . bmse001332 1 44 . . . bmse001332 1 45 . . . bmse001332 1 46 . . . bmse001332 1 47 . . . bmse001332 1 48 . . . bmse001332 1 49 . . . bmse001332 1 50 . . . bmse001332 1 51 . . . bmse001332 1 52 . . . bmse001332 1 53 . . . bmse001332 1 54 . . . bmse001332 1 55 . . . bmse001332 1 56 . . . bmse001332 1 57 . . . bmse001332 1 58 . . . bmse001332 1 59 . . . bmse001332 1 60 . . . bmse001332 1 61 . . . bmse001332 1 62 . . . bmse001332 1 63 . . . bmse001332 1 64 . . . bmse001332 1 65 . . . bmse001332 1 66 . . . bmse001332 1 67 . . . bmse001332 1 68 . . . bmse001332 1 69 . . . bmse001332 1 70 . . . bmse001332 1 71 . . . bmse001332 1 72 . . . bmse001332 1 73 . . . bmse001332 1 74 . . . bmse001332 1 75 . . . bmse001332 1 76 . . . bmse001332 1 77 . . . bmse001332 1 78 . . . bmse001332 1 79 . . . bmse001332 1 80 . . . bmse001332 1 81 . . . bmse001332 1 82 . . . bmse001332 1 83 . . . bmse001332 1 84 . . . bmse001332 1 85 . . . bmse001332 1 86 . . . bmse001332 1 87 . . . bmse001332 1 88 . . . bmse001332 1 89 . . . bmse001332 1 90 . . . bmse001332 1 91 . . . bmse001332 1 92 . . . bmse001332 1 93 . . . bmse001332 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 . 961.8343 . 'relative height' bmse001332 1 2 . 956.7565 . 'relative height' bmse001332 1 3 . 35.97868 . 'relative height' bmse001332 1 4 . 914.7054 . 'relative height' bmse001332 1 5 . 789.2872 . 'relative height' bmse001332 1 6 . 974.0056 . 'relative height' bmse001332 1 7 . 1425.006 . 'relative height' bmse001332 1 8 . 1462.507 . 'relative height' bmse001332 1 9 . 2368.969 . 'relative height' bmse001332 1 10 . 2506.517 . 'relative height' bmse001332 1 11 . 1916.428 . 'relative height' bmse001332 1 12 . 2012.329 . 'relative height' bmse001332 1 13 . -19.34179 . 'relative height' bmse001332 1 14 . 2219.405 . 'relative height' bmse001332 1 15 . 2349.456 . 'relative height' bmse001332 1 16 . 1832.263 . 'relative height' bmse001332 1 17 . 1340.001 . 'relative height' bmse001332 1 18 . 668.1759 . 'relative height' bmse001332 1 19 . 2099.308 . 'relative height' bmse001332 1 20 . 2817.507 . 'relative height' bmse001332 1 21 . 3267.04 . 'relative height' bmse001332 1 22 . 3048.655 . 'relative height' bmse001332 1 23 . 460.7065 . 'relative height' bmse001332 1 24 . 470.8026 . 'relative height' bmse001332 1 25 . 993.5342 . 'relative height' bmse001332 1 26 . 1543.717 . 'relative height' bmse001332 1 27 . 1962.715 . 'relative height' bmse001332 1 28 . 1606.546 . 'relative height' bmse001332 1 29 . 1298.0 . 'relative height' bmse001332 1 30 . 1658.239 . 'relative height' bmse001332 1 31 . 2387.53 . 'relative height' bmse001332 1 32 . 1834.677 . 'relative height' bmse001332 1 33 . 1257.714 . 'relative height' bmse001332 1 34 . 2594.803 . 'relative height' bmse001332 1 35 . 2409.563 . 'relative height' bmse001332 1 36 . 1822.142 . 'relative height' bmse001332 1 37 . 2979.61 . 'relative height' bmse001332 1 38 . 4527.996 . 'relative height' bmse001332 1 39 . 5119.096 . 'relative height' bmse001332 1 40 . 5014.905 . 'relative height' bmse001332 1 41 . 5689.658 . 'relative height' bmse001332 1 42 . 4397.286 . 'relative height' bmse001332 1 43 . 5614.233 . 'relative height' bmse001332 1 44 . 2152.575 . 'relative height' bmse001332 1 45 . 1988.811 . 'relative height' bmse001332 1 46 . 2490.112 . 'relative height' bmse001332 1 47 . 3188.884 . 'relative height' bmse001332 1 48 . 1430.208 . 'relative height' bmse001332 1 49 . 3200.965 . 'relative height' bmse001332 1 50 . 1882.881 . 'relative height' bmse001332 1 51 . 1975.566 . 'relative height' bmse001332 1 52 . 1071.97 . 'relative height' bmse001332 1 53 . 1295.753 . 'relative height' bmse001332 1 54 . 1013.973 . 'relative height' bmse001332 1 55 . 1501.279 . 'relative height' bmse001332 1 56 . 2255.566 . 'relative height' bmse001332 1 57 . 2430.898 . 'relative height' bmse001332 1 58 . 2160.937 . 'relative height' bmse001332 1 59 . 2601.234 . 'relative height' bmse001332 1 60 . 2339.784 . 'relative height' bmse001332 1 61 . 2022.154 . 'relative height' bmse001332 1 62 . 1853.819 . 'relative height' bmse001332 1 63 . 1556.124 . 'relative height' bmse001332 1 64 . 1476.034 . 'relative height' bmse001332 1 65 . 1388.017 . 'relative height' bmse001332 1 66 . 2098.116 . 'relative height' bmse001332 1 67 . 1808.304 . 'relative height' bmse001332 1 68 . 1540.134 . 'relative height' bmse001332 1 69 . 1332.004 . 'relative height' bmse001332 1 70 . 24.98705 . 'relative height' bmse001332 1 71 . 608.7702 . 'relative height' bmse001332 1 72 . 264.0643 . 'relative height' bmse001332 1 73 . 880.0461 . 'relative height' bmse001332 1 74 . 297.8581 . 'relative height' bmse001332 1 75 . 662.7828 . 'relative height' bmse001332 1 76 . 61.41722 . 'relative height' bmse001332 1 77 . 58.08892 . 'relative height' bmse001332 1 78 . 74.74489 . 'relative height' bmse001332 1 79 . -69.99142 . 'relative height' bmse001332 1 80 . -87.4944 . 'relative height' bmse001332 1 81 . 135.7192 . 'relative height' bmse001332 1 82 . -566.8045 . 'relative height' bmse001332 1 83 . 13264.03 . 'relative height' bmse001332 1 84 . 162.531 . 'relative height' bmse001332 1 85 . 49.58735 . 'relative height' bmse001332 1 86 . 54.51553 . 'relative height' bmse001332 1 87 . 74.65443 . 'relative height' bmse001332 1 88 . 60.72329 . 'relative height' bmse001332 1 89 . 52.99954 . 'relative height' bmse001332 1 90 . 60.54132 . 'relative height' bmse001332 1 91 . 54.09667 . 'relative height' bmse001332 1 92 . 43.88155 . 'relative height' bmse001332 1 93 . 70.20641 . 'relative height' bmse001332 1 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Peak_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Chem_shift_val_err _Spectral_transition_char.Line_width_val _Spectral_transition_char.Line_width_val_err _Spectral_transition_char.Phase_val _Spectral_transition_char.Phase_val_err _Spectral_transition_char.Decay_rate_val _Spectral_transition_char.Decay_rate_val_err _Spectral_transition_char.Bounding_box_upper_val _Spectral_transition_char.Bounding_box_lower_val _Spectral_transition_char.Bounding_box_width_val _Spectral_transition_char.Derivation_method_ID _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 . 1 5.083265 . . . . . . . . . . . bmse001332 1 2 . 1 5.075737 . . . . . . . . . . . bmse001332 1 3 . 1 4.702002 . . . . . . . . . . . bmse001332 1 4 . 1 4.566215 . . . . . . . . . . . bmse001332 1 5 . 1 4.552135 . . . . . . . . . . . bmse001332 1 6 . 1 4.549629 . . . . . . . . . . . bmse001332 1 7 . 1 4.527813 . . . . . . . . . . . bmse001332 1 8 . 1 4.511846 . . . . . . . . . . . bmse001332 1 9 . 1 4.343515 . . . . . . . . . . . bmse001332 1 10 . 1 4.32787 . . . . . . . . . . . bmse001332 1 11 . 1 4.302622 . . . . . . . . . . . bmse001332 1 12 . 1 4.286831 . . . . . . . . . . . bmse001332 1 13 . 1 4.107537 . . . . . . . . . . . bmse001332 1 14 . 1 4.016199 . . . . . . . . . . . bmse001332 1 15 . 1 4.009579 . . . . . . . . . . . bmse001332 1 16 . 1 3.819824 . . . . . . . . . . . bmse001332 1 17 . 1 3.816276 . . . . . . . . . . . bmse001332 1 18 . 1 3.81079 . . . . . . . . . . . bmse001332 1 19 . 1 3.798845 . . . . . . . . . . . bmse001332 1 20 . 1 3.795405 . . . . . . . . . . . bmse001332 1 21 . 1 3.787542 . . . . . . . . . . . bmse001332 1 22 . 1 3.780754 . . . . . . . . . . . bmse001332 1 23 . 1 3.754989 . . . . . . . . . . . bmse001332 1 24 . 1 3.750155 . . . . . . . . . . . bmse001332 1 25 . 1 3.730147 . . . . . . . . . . . bmse001332 1 26 . 1 3.723191 . . . . . . . . . . . bmse001332 1 27 . 1 3.713307 . . . . . . . . . . . bmse001332 1 28 . 1 3.698673 . . . . . . . . . . . bmse001332 1 29 . 1 3.688917 . . . . . . . . . . . bmse001332 1 30 . 1 3.680069 . . . . . . . . . . . bmse001332 1 31 . 1 3.661305 . . . . . . . . . . . bmse001332 1 32 . 1 3.654658 . . . . . . . . . . . bmse001332 1 33 . 1 3.648544 . . . . . . . . . . . bmse001332 1 34 . 1 3.640036 . . . . . . . . . . . bmse001332 1 35 . 1 3.63321 . . . . . . . . . . . bmse001332 1 36 . 1 3.625101 . . . . . . . . . . . bmse001332 1 37 . 1 3.620578 . . . . . . . . . . . bmse001332 1 38 . 1 3.615748 . . . . . . . . . . . bmse001332 1 39 . 1 3.607233 . . . . . . . . . . . bmse001332 1 40 . 1 3.599688 . . . . . . . . . . . bmse001332 1 41 . 1 3.592363 . . . . . . . . . . . bmse001332 1 42 . 1 3.587819 . . . . . . . . . . . bmse001332 1 43 . 1 3.578215 . . . . . . . . . . . bmse001332 1 44 . 1 3.54149 . . . . . . . . . . . bmse001332 1 45 . 1 3.534688 . . . . . . . . . . . bmse001332 1 46 . 1 3.521474 . . . . . . . . . . . bmse001332 1 47 . 1 3.5148 . . . . . . . . . . . bmse001332 1 48 . 1 3.507169 . . . . . . . . . . . bmse001332 1 49 . 1 3.501468 . . . . . . . . . . . bmse001332 1 50 . 1 3.496294 . . . . . . . . . . . bmse001332 1 51 . 1 3.488833 . . . . . . . . . . . bmse001332 1 52 . 1 3.481069 . . . . . . . . . . . bmse001332 1 53 . 1 3.4725 . . . . . . . . . . . bmse001332 1 54 . 1 3.468489 . . . . . . . . . . . bmse001332 1 55 . 1 3.459402 . . . . . . . . . . . bmse001332 1 56 . 1 3.451672 . . . . . . . . . . . bmse001332 1 57 . 1 3.446481 . . . . . . . . . . . bmse001332 1 58 . 1 3.444097 . . . . . . . . . . . bmse001332 1 59 . 1 3.439092 . . . . . . . . . . . bmse001332 1 60 . 1 3.436103 . . . . . . . . . . . bmse001332 1 61 . 1 3.431983 . . . . . . . . . . . bmse001332 1 62 . 1 3.426811 . . . . . . . . . . . bmse001332 1 63 . 1 3.424469 . . . . . . . . . . . bmse001332 1 64 . 1 3.419156 . . . . . . . . . . . bmse001332 1 65 . 1 3.415974 . . . . . . . . . . . bmse001332 1 66 . 1 3.411949 . . . . . . . . . . . bmse001332 1 67 . 1 3.39628 . . . . . . . . . . . bmse001332 1 68 . 1 3.392044 . . . . . . . . . . . bmse001332 1 69 . 1 3.376354 . . . . . . . . . . . bmse001332 1 70 . 1 3.166725 . . . . . . . . . . . bmse001332 1 71 . 1 3.154716 . . . . . . . . . . . bmse001332 1 72 . 1 3.149806 . . . . . . . . . . . bmse001332 1 73 . 1 3.137064 . . . . . . . . . . . bmse001332 1 74 . 1 3.125545 . . . . . . . . . . . bmse001332 1 75 . 1 3.120276 . . . . . . . . . . . bmse001332 1 76 . 1 2.786719 . . . . . . . . . . . bmse001332 1 77 . 1 2.771002 . . . . . . . . . . . bmse001332 1 78 . 1 2.755053 . . . . . . . . . . . bmse001332 1 79 . 1 2.024543 . . . . . . . . . . . bmse001332 1 80 . 1 1.991715 . . . . . . . . . . . bmse001332 1 81 . 1 1.983248 . . . . . . . . . . . bmse001332 1 82 . 1 1.897295 . . . . . . . . . . . bmse001332 1 83 . 1 1.889293 . . . . . . . . . . . bmse001332 1 84 . 1 1.758635 . . . . . . . . . . . bmse001332 1 85 . 1 1.651199 . . . . . . . . . . . bmse001332 1 86 . 1 1.63467 . . . . . . . . . . . bmse001332 1 87 . 1 1.617501 . . . . . . . . . . . bmse001332 1 88 . 1 1.601511 . . . . . . . . . . . bmse001332 1 89 . 1 1.098326 . . . . . . . . . . . bmse001332 1 90 . 1 0.955311 . . . . . . . . . . . bmse001332 1 91 . 1 0.504906 . . . . . . . . . . . bmse001332 1 92 . 1 0.48766 . . . . . . . . . . . bmse001332 1 93 . 1 0.470877 . . . . . . . . . . . bmse001332 1 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peaks_2D_1H-13C_HSQC_set02 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peaks_2D_1H-13C_HSQC_set02 _Spectral_peak_list.Entry_ID bmse001332 _Spectral_peak_list.ID 10 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 2 _Spectral_peak_list.Sample_label $sample_2 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 16 _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 2 _Spectral_peak_list.Assigned_chem_shift_list_label $chem_shift_2 _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 . . . . . . bmse001332 10 2 . . H 1 'Full H' . . 12.99 ppm . . . . . . bmse001332 10 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 . . bmse001332 10 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 . . . bmse001332 10 2 . . . bmse001332 10 3 . . . bmse001332 10 4 . . . bmse001332 10 5 . . . bmse001332 10 6 . . . bmse001332 10 7 . . . bmse001332 10 8 . . . bmse001332 10 9 . . . bmse001332 10 10 . . . bmse001332 10 11 . . . bmse001332 10 12 . . . bmse001332 10 13 . . . bmse001332 10 14 . . . bmse001332 10 15 . . . bmse001332 10 16 . . . bmse001332 10 17 . . . bmse001332 10 18 . . . bmse001332 10 19 . . . bmse001332 10 20 . . . bmse001332 10 21 . . . bmse001332 10 22 . . . bmse001332 10 23 . . . bmse001332 10 24 . . . bmse001332 10 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 . 109717.4150390625 . 'relative height' bmse001332 10 2 . 114500.7294921875 . 'relative height' bmse001332 10 3 . 103415.2060546875 . 'relative height' bmse001332 10 4 . 29338.890625 . 'relative height' bmse001332 10 5 . 88893.6689453125 . 'relative height' bmse001332 10 6 . 108916.4052734375 . 'relative height' bmse001332 10 7 . 178009.0595703125 . 'relative height' bmse001332 10 8 . 170156.03515625 . 'relative height' bmse001332 10 9 . 97129.109375 . 'relative height' bmse001332 10 10 . 129346.9609375 . 'relative height' bmse001332 10 11 . 86571.9775390625 . 'relative height' bmse001332 10 12 . 76964.0146484375 . 'relative height' bmse001332 10 13 . 80920.5048828125 . 'relative height' bmse001332 10 14 . 153175.8291015625 . 'relative height' bmse001332 10 15 . 89278.1513671875 . 'relative height' bmse001332 10 16 . 133341.376953125 . 'relative height' bmse001332 10 17 . 106277.72265625 . 'relative height' bmse001332 10 18 . 127744.5673828125 . 'relative height' bmse001332 10 19 . 334093.22265625 . 'relative height' bmse001332 10 20 . 262379.06640625 . 'relative height' bmse001332 10 21 . 136293.5107421875 . 'relative height' bmse001332 10 22 . 391880.0185546875 . 'relative height' bmse001332 10 23 . 75547.5869140625 . 'relative height' bmse001332 10 24 . 316452.55859375 . 'relative height' bmse001332 10 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 . 1 103.7522441324892 . . . . . . . . . . . bmse001332 10 1 . 2 4.191442657796134 . . . . . . . . . . . bmse001332 10 2 . 1 103.3574486829744 . . . . . . . . . . . bmse001332 10 2 . 2 4.219763216294758 . . . . . . . . . . . bmse001332 10 3 . 1 101.85722597481816 . . . . . . . . . . . bmse001332 10 3 . 2 4.646594490809711 . . . . . . . . . . . bmse001332 10 4 . 1 96.40904877151394 . . . . . . . . . . . bmse001332 10 4 . 2 4.3269767591824 . . . . . . . . . . . bmse001332 10 5 . 1 91.83709208518513 . . . . . . . . . . . bmse001332 10 5 . 2 4.890142115892626 . . . . . . . . . . . bmse001332 10 6 . 1 81.65544342553179 . . . . . . . . . . . bmse001332 10 6 . 2 3.431340425657333 . . . . . . . . . . . bmse001332 10 7 . 1 81.00602801109683 . . . . . . . . . . . bmse001332 10 7 . 2 3.280533797360749 . . . . . . . . . . . bmse001332 10 8 . 1 75.16128928118225 . . . . . . . . . . . bmse001332 10 8 . 2 3.464635395540994 . . . . . . . . . . . bmse001332 10 9 . 1 74.58023338405624 . . . . . . . . . . . bmse001332 10 9 . 2 3.2766167420803183 . . . . . . . . . . . bmse001332 10 10 . 1 73.11050376191398 . . . . . . . . . . . bmse001332 10 10 . 2 3.300119073762903 . . . . . . . . . . . bmse001332 10 11 . 1 71.88003245035301 . . . . . . . . . . . bmse001332 10 11 . 2 3.1669391942282576 . . . . . . . . . . . bmse001332 10 12 . 1 71.77749317438959 . . . . . . . . . . . bmse001332 10 12 . 2 3.5292668076681015 . . . . . . . . . . . bmse001332 10 13 . 1 71.19643727726358 . . . . . . . . . . . bmse001332 10 13 . 2 3.5508106117104705 . . . . . . . . . . . bmse001332 10 14 . 1 70.37612306955627 . . . . . . . . . . . bmse001332 10 14 . 2 3.300119073762903 . . . . . . . . . . . bmse001332 10 15 . 1 69.5216291031945 . . . . . . . . . . . bmse001332 10 15 . 2 3.7016172400070544 . . . . . . . . . . . bmse001332 10 16 . 1 69.2823707926132 . . . . . . . . . . . bmse001332 10 16 . 2 3.425464842736687 . . . . . . . . . . . bmse001332 10 17 . 1 68.05189948105223 . . . . . . . . . . . bmse001332 10 17 . 2 3.595856747435424 . . . . . . . . . . . bmse001332 10 18 . 1 67.19740551469044 . . . . . . . . . . . bmse001332 10 18 . 2 3.8328385919014845 . . . . . . . . . . . bmse001332 10 19 . 1 60.26630059969139 . . . . . . . . . . . bmse001332 10 19 . 2 3.4921027466730687 . . . . . . . . . . . bmse001332 10 20 . 1 60.208986000928014 . . . . . . . . . . . bmse001332 10 20 . 2 3.630759767496852 . . . . . . . . . . . bmse001332 10 21 . 1 60.26630059969139 . . . . . . . . . . . bmse001332 10 21 . 2 3.7437395622421574 . . . . . . . . . . . bmse001332 10 22 . 1 60.00838490525619 . . . . . . . . . . . bmse001332 10 22 . 2 3.4895350240652205 . . . . . . . . . . . bmse001332 10 23 . 1 55.25127320789586 . . . . . . . . . . . bmse001332 10 23 . 2 3.4253419588690246 . . . . . . . . . . . bmse001332 10 24 . 1 23.002258970368825 . . . . . . . . . . . bmse001332 10 24 . 2 1.8012060549531062 . . . . . . . . . . . bmse001332 10 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 bmse001332 _Spectral_peak_list.ID 2 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 2 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_2 _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_1 _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 . . . . . . bmse001332 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 . . bmse001332 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 . . . bmse001332 2 2 . . . bmse001332 2 3 . . . bmse001332 2 4 . . . bmse001332 2 5 . . . bmse001332 2 6 . . . bmse001332 2 7 . . . bmse001332 2 8 . . . bmse001332 2 9 . . . bmse001332 2 10 . . . bmse001332 2 11 . . . bmse001332 2 12 . . . bmse001332 2 13 . . . bmse001332 2 14 . . . bmse001332 2 15 . . . bmse001332 2 16 . . . bmse001332 2 17 . . . bmse001332 2 18 . . . bmse001332 2 19 . . . bmse001332 2 20 . . . bmse001332 2 21 . . . bmse001332 2 22 . . . bmse001332 2 23 . . . bmse001332 2 24 . . . bmse001332 2 25 . . . bmse001332 2 26 . . . bmse001332 2 27 . . . bmse001332 2 28 . . . bmse001332 2 29 . . . bmse001332 2 30 . . . bmse001332 2 31 . . . bmse001332 2 32 . . . bmse001332 2 33 . . . bmse001332 2 34 . . . bmse001332 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 . 8.998142 . 'relative height' bmse001332 2 2 . 8.838557 . 'relative height' bmse001332 2 3 . 6.690321 . 'relative height' bmse001332 2 4 . 13.90385 . 'relative height' bmse001332 2 5 . 10.56175 . 'relative height' bmse001332 2 6 . 8.586222 . 'relative height' bmse001332 2 7 . 3.607665 . 'relative height' bmse001332 2 8 . 8.239757 . 'relative height' bmse001332 2 9 . 4.789071 . 'relative height' bmse001332 2 10 . 7.684959 . 'relative height' bmse001332 2 11 . 10.68472 . 'relative height' bmse001332 2 12 . 12.58952 . 'relative height' bmse001332 2 13 . 10.79973 . 'relative height' bmse001332 2 14 . 8.259821 . 'relative height' bmse001332 2 15 . 11.31348 . 'relative height' bmse001332 2 16 . 8.109531 . 'relative height' bmse001332 2 17 . 8.103727 . 'relative height' bmse001332 2 18 . 12.60296 . 'relative height' bmse001332 2 19 . 10.63821 . 'relative height' bmse001332 2 20 . 5.200589 . 'relative height' bmse001332 2 21 . 5.428337 . 'relative height' bmse001332 2 22 . 13.02593 . 'relative height' bmse001332 2 23 . 4.744602 . 'relative height' bmse001332 2 24 . 5.583005 . 'relative height' bmse001332 2 25 . 8.003615 . 'relative height' bmse001332 2 26 . 10.2966 . 'relative height' bmse001332 2 27 . 6.644813 . 'relative height' bmse001332 2 28 . 11.91921 . 'relative height' bmse001332 2 29 . 9.576062 . 'relative height' bmse001332 2 30 . 5.305758 . 'relative height' bmse001332 2 31 . 3.632754 . 'relative height' bmse001332 2 32 . 7.506138 . 'relative height' bmse001332 2 33 . 10.94356 . 'relative height' bmse001332 2 34 . 15.0 . 'relative height' bmse001332 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 . 1 177.681259 . . . . . . . . . . . bmse001332 2 2 . 1 105.649384 . . . . . . . . . . . bmse001332 2 3 . 1 105.626129 . . . . . . . . . . . bmse001332 2 4 . 1 105.582199 . . . . . . . . . . . bmse001332 2 5 . 1 105.525414 . . . . . . . . . . . bmse001332 2 6 . 1 98.471222 . . . . . . . . . . . bmse001332 2 7 . 1 94.534927 . . . . . . . . . . . bmse001332 2 8 . 1 84.788818 . . . . . . . . . . . bmse001332 2 9 . 1 81.03968 . . . . . . . . . . . bmse001332 2 10 . 1 80.926117 . . . . . . . . . . . bmse001332 2 11 . 1 80.806961 . . . . . . . . . . . bmse001332 2 12 . 1 78.084808 . . . . . . . . . . . bmse001332 2 13 . 1 77.61734 . . . . . . . . . . . bmse001332 2 14 . 1 77.534721 . . . . . . . . . . . bmse001332 2 15 . 1 77.279205 . . . . . . . . . . . bmse001332 2 16 . 1 77.067352 . . . . . . . . . . . bmse001332 2 17 . 1 76.502182 . . . . . . . . . . . bmse001332 2 18 . 1 75.212219 . . . . . . . . . . . bmse001332 2 19 . 1 74.891617 . . . . . . . . . . . bmse001332 2 20 . 1 74.121849 . . . . . . . . . . . bmse001332 2 21 . 1 73.840523 . . . . . . . . . . . bmse001332 2 22 . 1 73.690231 . . . . . . . . . . . bmse001332 2 23 . 1 72.850815 . . . . . . . . . . . bmse001332 2 24 . 1 72.723595 . . . . . . . . . . . bmse001332 2 25 . 1 72.702225 . . . . . . . . . . . bmse001332 2 26 . 1 71.26178 . . . . . . . . . . . bmse001332 2 27 . 1 71.066574 . . . . . . . . . . . bmse001332 2 28 . 1 63.759644 . . . . . . . . . . . bmse001332 2 29 . 1 63.698006 . . . . . . . . . . . bmse001332 2 30 . 1 62.760521 . . . . . . . . . . . bmse001332 2 31 . 1 62.626297 . . . . . . . . . . . bmse001332 2 32 . 1 62.544773 . . . . . . . . . . . bmse001332 2 33 . 1 57.907028 . . . . . . . . . . . bmse001332 2 34 . 1 24.913504 . . . . . . . . . . . bmse001332 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 . . . . 6 177.681259 1 . 1 1 1 BMET001332 C6 . . . bmse001332 2 6 1 . . . . 23 98.471222 1 . 1 1 1 BMET001332 C23 . . . bmse001332 2 8 1 . . . . 22 84.788818 1 . 1 1 1 BMET001332 C22 . . . bmse001332 2 33 1 . . . . 11 57.907028 1 . 1 1 1 BMET001332 C11 . . . bmse001332 2 34 1 . . . . 1 24.913504 1 . 1 1 1 BMET001332 C1 . . . bmse001332 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 bmse001332 _Spectral_peak_list.ID 3 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 2 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_2 _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_1 _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 . . . . . . bmse001332 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 . . bmse001332 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 . . . bmse001332 3 2 . . . bmse001332 3 3 . . . bmse001332 3 4 . . . bmse001332 3 5 . . . bmse001332 3 6 . . . bmse001332 3 7 . . . bmse001332 3 8 . . . bmse001332 3 9 . . . bmse001332 3 10 . . . bmse001332 3 11 . . . bmse001332 3 12 . . . bmse001332 3 13 . . . bmse001332 3 14 . . . bmse001332 3 15 . . . bmse001332 3 16 . . . bmse001332 3 17 . . . bmse001332 3 18 . . . bmse001332 3 19 . . . bmse001332 3 20 . . . bmse001332 3 21 . . . bmse001332 3 22 . . . bmse001332 3 23 . . . bmse001332 3 24 . . . bmse001332 3 25 . . . bmse001332 3 26 . . . bmse001332 3 27 . . . bmse001332 3 28 . . . bmse001332 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 . 8.522068 . 'relative height' bmse001332 3 2 . 7.155214 . 'relative height' bmse001332 3 3 . 15.0 . 'relative height' bmse001332 3 4 . 12.85842 . 'relative height' bmse001332 3 5 . 9.034762 . 'relative height' bmse001332 3 6 . 4.613825 . 'relative height' bmse001332 3 7 . 8.674044 . 'relative height' bmse001332 3 8 . 4.669008 . 'relative height' bmse001332 3 9 . 7.711084 . 'relative height' bmse001332 3 10 . 11.32115 . 'relative height' bmse001332 3 11 . 13.77729 . 'relative height' bmse001332 3 12 . 11.96192 . 'relative height' bmse001332 3 13 . 8.987143 . 'relative height' bmse001332 3 14 . 12.38195 . 'relative height' bmse001332 3 15 . 8.0631 . 'relative height' bmse001332 3 16 . 9.541569 . 'relative height' bmse001332 3 17 . 12.73527 . 'relative height' bmse001332 3 18 . 11.0706 . 'relative height' bmse001332 3 19 . 5.332052 . 'relative height' bmse001332 3 20 . 5.78997 . 'relative height' bmse001332 3 21 . 13.87793 . 'relative height' bmse001332 3 22 . 5.679533 . 'relative height' bmse001332 3 23 . 5.686106 . 'relative height' bmse001332 3 24 . 9.030655 . 'relative height' bmse001332 3 25 . 13.68459 . 'relative height' bmse001332 3 26 . 6.156349 . 'relative height' bmse001332 3 27 . 9.210808 . 'relative height' bmse001332 3 28 . 11.84019 . 'relative height' bmse001332 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 . 1 105.647598 . . . . . . . . . . . bmse001332 3 2 . 1 105.622643 . . . . . . . . . . . bmse001332 3 3 . 1 105.579193 . . . . . . . . . . . bmse001332 3 4 . 1 105.525604 . . . . . . . . . . . bmse001332 3 5 . 1 98.468384 . . . . . . . . . . . bmse001332 3 6 . 1 94.534218 . . . . . . . . . . . bmse001332 3 7 . 1 84.786522 . . . . . . . . . . . bmse001332 3 8 . 1 81.033447 . . . . . . . . . . . bmse001332 3 9 . 1 80.919968 . . . . . . . . . . . bmse001332 3 10 . 1 80.799843 . . . . . . . . . . . bmse001332 3 11 . 1 78.083252 . . . . . . . . . . . bmse001332 3 12 . 1 77.615265 . . . . . . . . . . . bmse001332 3 13 . 1 77.532326 . . . . . . . . . . . bmse001332 3 14 . 1 77.277908 . . . . . . . . . . . bmse001332 3 15 . 1 77.066246 . . . . . . . . . . . bmse001332 3 16 . 1 76.498863 . . . . . . . . . . . bmse001332 3 17 . 1 75.20919 . . . . . . . . . . . bmse001332 3 18 . 1 74.889145 . . . . . . . . . . . bmse001332 3 19 . 1 74.120499 . . . . . . . . . . . bmse001332 3 20 . 1 73.838509 . . . . . . . . . . . bmse001332 3 21 . 1 73.68837 . . . . . . . . . . . bmse001332 3 22 . 1 72.849152 . . . . . . . . . . . bmse001332 3 23 . 1 72.720016 . . . . . . . . . . . bmse001332 3 24 . 1 72.699127 . . . . . . . . . . . bmse001332 3 25 . 1 71.259842 . . . . . . . . . . . bmse001332 3 26 . 1 71.084991 . . . . . . . . . . . bmse001332 3 27 . 1 71.065384 . . . . . . . . . . . bmse001332 3 28 . 1 57.905251 . . . . . . . . . . . bmse001332 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 bmse001332 _Spectral_peak_list.ID 4 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 2 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_2 _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_1 _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 . . . . . . bmse001332 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 . . bmse001332 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 . . . bmse001332 4 2 . . . bmse001332 4 3 . . . bmse001332 4 4 . . . bmse001332 4 5 . . . bmse001332 4 6 . . . bmse001332 4 7 . . . bmse001332 4 8 . . . bmse001332 4 9 . . . bmse001332 4 10 . . . bmse001332 4 11 . . . bmse001332 4 12 . . . bmse001332 4 13 . . . bmse001332 4 14 . . . bmse001332 4 15 . . . bmse001332 4 16 . . . bmse001332 4 17 . . . bmse001332 4 18 . . . bmse001332 4 19 . . . bmse001332 4 20 . . . bmse001332 4 21 . . . bmse001332 4 22 . . . bmse001332 4 23 . . . bmse001332 4 24 . . . bmse001332 4 25 . . . bmse001332 4 26 . . . bmse001332 4 27 . . . bmse001332 4 28 . . . bmse001332 4 29 . . . bmse001332 4 30 . . . bmse001332 4 31 . . . bmse001332 4 32 . . . bmse001332 4 33 . . . bmse001332 4 34 . . . bmse001332 4 35 . . . bmse001332 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 . 6.364982 . 'relative height' bmse001332 4 2 . 5.197507 . 'relative height' bmse001332 4 3 . 12.85678 . 'relative height' bmse001332 4 4 . 9.863581 . 'relative height' bmse001332 4 5 . 8.030448 . 'relative height' bmse001332 4 6 . 3.761101 . 'relative height' bmse001332 4 7 . 6.893756 . 'relative height' bmse001332 4 8 . 5.376833 . 'relative height' bmse001332 4 9 . 3.763984 . 'relative height' bmse001332 4 10 . 6.975425 . 'relative height' bmse001332 4 11 . 9.016712 . 'relative height' bmse001332 4 12 . 11.4044 . 'relative height' bmse001332 4 13 . 9.200718 . 'relative height' bmse001332 4 14 . 8.423786 . 'relative height' bmse001332 4 15 . 10.74466 . 'relative height' bmse001332 4 16 . 6.305672 . 'relative height' bmse001332 4 17 . 9.120181 . 'relative height' bmse001332 4 18 . 10.3933 . 'relative height' bmse001332 4 19 . 8.672841 . 'relative height' bmse001332 4 20 . 5.061434 . 'relative height' bmse001332 4 21 . 5.45728 . 'relative height' bmse001332 4 22 . 12.34594 . 'relative height' bmse001332 4 23 . 5.25293 . 'relative height' bmse001332 4 24 . 4.15208 . 'relative height' bmse001332 4 25 . 7.116521 . 'relative height' bmse001332 4 26 . 11.9514 . 'relative height' bmse001332 4 27 . 4.167764 . 'relative height' bmse001332 4 28 . 7.177855 . 'relative height' bmse001332 4 29 . -15.0 . 'relative height' bmse001332 4 30 . -9.595058 . 'relative height' bmse001332 4 31 . -6.02766 . 'relative height' bmse001332 4 32 . -4.901046 . 'relative height' bmse001332 4 33 . -9.519865 . 'relative height' bmse001332 4 34 . 10.2546 . 'relative height' bmse001332 4 35 . 12.70842 . 'relative height' bmse001332 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 . 1 105.646164 . . . . . . . . . . . bmse001332 4 2 . 1 105.619492 . . . . . . . . . . . bmse001332 4 3 . 1 105.576248 . . . . . . . . . . . bmse001332 4 4 . 1 105.523079 . . . . . . . . . . . bmse001332 4 5 . 1 98.465431 . . . . . . . . . . . bmse001332 4 6 . 1 94.532372 . . . . . . . . . . . bmse001332 4 7 . 1 84.785233 . . . . . . . . . . . bmse001332 4 8 . 1 84.771736 . . . . . . . . . . . bmse001332 4 9 . 1 81.030884 . . . . . . . . . . . bmse001332 4 10 . 1 80.918365 . . . . . . . . . . . bmse001332 4 11 . 1 80.797493 . . . . . . . . . . . bmse001332 4 12 . 1 78.08062 . . . . . . . . . . . bmse001332 4 13 . 1 77.612885 . . . . . . . . . . . bmse001332 4 14 . 1 77.530006 . . . . . . . . . . . bmse001332 4 15 . 1 77.276184 . . . . . . . . . . . bmse001332 4 16 . 1 77.064659 . . . . . . . . . . . bmse001332 4 17 . 1 76.496468 . . . . . . . . . . . bmse001332 4 18 . 1 75.207764 . . . . . . . . . . . bmse001332 4 19 . 1 74.886734 . . . . . . . . . . . bmse001332 4 20 . 1 74.118851 . . . . . . . . . . . bmse001332 4 21 . 1 73.8368 . . . . . . . . . . . bmse001332 4 22 . 1 73.685921 . . . . . . . . . . . bmse001332 4 23 . 1 72.847023 . . . . . . . . . . . bmse001332 4 24 . 1 72.72184 . . . . . . . . . . . bmse001332 4 25 . 1 72.696198 . . . . . . . . . . . bmse001332 4 26 . 1 71.257584 . . . . . . . . . . . bmse001332 4 27 . 1 71.08593 . . . . . . . . . . . bmse001332 4 28 . 1 71.062706 . . . . . . . . . . . bmse001332 4 29 . 1 63.757023 . . . . . . . . . . . bmse001332 4 30 . 1 63.692524 . . . . . . . . . . . bmse001332 4 31 . 1 62.754883 . . . . . . . . . . . bmse001332 4 32 . 1 62.62112 . . . . . . . . . . . bmse001332 4 33 . 1 62.540371 . . . . . . . . . . . bmse001332 4 34 . 1 57.903152 . . . . . . . . . . . bmse001332 4 35 . 1 24.910305 . . . . . . . . . . . bmse001332 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 bmse001332 _Spectral_peak_list.ID 5 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 2 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_2 _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_1 _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 . . . . . . bmse001332 5 2 . . H 1 'Full H' . . 12.99 ppm . . . . . . bmse001332 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 . . bmse001332 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 . . . bmse001332 5 2 . . . bmse001332 5 3 . . . bmse001332 5 4 . . . bmse001332 5 5 . . . bmse001332 5 6 . . . bmse001332 5 7 . . . bmse001332 5 8 . . . bmse001332 5 9 . . . bmse001332 5 10 . . . bmse001332 5 11 . . . bmse001332 5 12 . . . bmse001332 5 13 . . . bmse001332 5 14 . . . bmse001332 5 15 . . . bmse001332 5 16 . . . bmse001332 5 17 . . . bmse001332 5 18 . . . bmse001332 5 19 . . . bmse001332 5 20 . . . bmse001332 5 21 . . . bmse001332 5 22 . . . bmse001332 5 23 . . . bmse001332 5 24 . . . bmse001332 5 25 . . . bmse001332 5 26 . . . bmse001332 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 . 129772.9609375 . 'relative height' bmse001332 5 2 . 103416.484375 . 'relative height' bmse001332 5 3 . 126870.2841796875 . 'relative height' bmse001332 5 4 . 70434.947265625 . 'relative height' bmse001332 5 5 . 43664.685546875 . 'relative height' bmse001332 5 6 . 103703.4267578125 . 'relative height' bmse001332 5 7 . 105162.232421875 . 'relative height' bmse001332 5 8 . 98556.7646484375 . 'relative height' bmse001332 5 9 . 96412.5703125 . 'relative height' bmse001332 5 10 . 157163.78125 . 'relative height' bmse001332 5 11 . 75066.666015625 . 'relative height' bmse001332 5 12 . 82440.3056640625 . 'relative height' bmse001332 5 13 . 103756.796875 . 'relative height' bmse001332 5 14 . 102987.876953125 . 'relative height' bmse001332 5 15 . 44345.375 . 'relative height' bmse001332 5 16 . 107046.5263671875 . 'relative height' bmse001332 5 17 . 76127.7421875 . 'relative height' bmse001332 5 18 . 49639.76171875 . 'relative height' bmse001332 5 19 . 154196.826171875 . 'relative height' bmse001332 5 20 . 171150.7060546875 . 'relative height' bmse001332 5 21 . 404815.6337890625 . 'relative height' bmse001332 5 22 . 63917.7568359375 . 'relative height' bmse001332 5 23 . 177094.3935546875 . 'relative height' bmse001332 5 24 . 170126.9111328125 . 'relative height' bmse001332 5 25 . 77838.1162109375 . 'relative height' bmse001332 5 26 . 341550.72265625 . 'relative height' bmse001332 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 . 1 105.53380905466307 . . . . . . . . . . . bmse001332 5 1 . 2 4.44344213470593 . . . . . . . . . . . bmse001332 5 2 . 1 105.57425896231146 . . . . . . . . . . . bmse001332 5 2 . 2 4.4794538224252936 . . . . . . . . . . . bmse001332 5 3 . 1 105.45290923936628 . . . . . . . . . . . bmse001332 5 3 . 2 4.703526546012446 . . . . . . . . . . . bmse001332 5 4 . 1 98.4955251238423 . . . . . . . . . . . bmse001332 5 4 . 2 4.65751161170437 . . . . . . . . . . . bmse001332 5 5 . 1 94.61233398959637 . . . . . . . . . . . bmse001332 5 5 . 2 5.21769342067225 . . . . . . . . . . . bmse001332 5 6 . 1 84.66099382065893 . . . . . . . . . . . bmse001332 5 6 . 2 3.7227532716304905 . . . . . . . . . . . bmse001332 5 7 . 1 80.85810676391358 . . . . . . . . . . . bmse001332 5 7 . 2 3.6330883846242252 . . . . . . . . . . . bmse001332 5 8 . 1 80.73342194238094 . . . . . . . . . . . bmse001332 5 8 . 2 3.7327160368534087 . . . . . . . . . . . bmse001332 5 9 . 1 77.80332863636403 . . . . . . . . . . . bmse001332 5 9 . 2 3.7426788020763273 . . . . . . . . . . . bmse001332 5 10 . 1 77.30458935023348 . . . . . . . . . . . bmse001332 5 10 . 2 3.5832745585096335 . . . . . . . . . . . bmse001332 5 11 . 1 77.24224693946718 . . . . . . . . . . . bmse001332 5 11 . 2 3.636409306365198 . . . . . . . . . . . bmse001332 5 12 . 1 76.36945318873873 . . . . . . . . . . . bmse001332 5 12 . 2 3.284391601822083 . . . . . . . . . . . bmse001332 5 13 . 1 75.06026256264607 . . . . . . . . . . . bmse001332 5 13 . 2 3.6629766802929806 . . . . . . . . . . . bmse001332 5 14 . 1 74.87323533034711 . . . . . . . . . . . bmse001332 5 14 . 2 3.7293951151124363 . . . . . . . . . . . bmse001332 5 15 . 1 74.06278399038499 . . . . . . . . . . . bmse001332 5 15 . 2 3.819060002118701 . . . . . . . . . . . bmse001332 5 16 . 1 73.62638711502076 . . . . . . . . . . . bmse001332 5 16 . 2 3.5401025758769875 . . . . . . . . . . . bmse001332 5 17 . 1 72.69125095352601 . . . . . . . . . . . bmse001332 5 17 . 2 3.5865954802506064 . . . . . . . . . . . bmse001332 5 18 . 1 72.62890854275969 . . . . . . . . . . . bmse001332 5 18 . 2 3.9419341065346942 . . . . . . . . . . . bmse001332 5 19 . 1 71.25737550590071 . . . . . . . . . . . bmse001332 5 19 . 2 3.9253294978298303 . . . . . . . . . . . bmse001332 5 20 . 1 71.00800586283545 . . . . . . . . . . . bmse001332 5 20 . 2 4.161114941438898 . . . . . . . . . . . bmse001332 5 21 . 1 63.77628621394263 . . . . . . . . . . . bmse001332 5 21 . 2 3.7493206455582726 . . . . . . . . . . . bmse001332 5 22 . 1 62.77880764168155 . . . . . . . . . . . bmse001332 5 22 . 2 3.789171706449946 . . . . . . . . . . . bmse001332 5 23 . 1 62.52943799861628 . . . . . . . . . . . bmse001332 5 23 . 2 3.852269219528429 . . . . . . . . . . . bmse001332 5 24 . 1 62.52943799861628 . . . . . . . . . . . bmse001332 5 24 . 2 3.94857595001664 . . . . . . . . . . . bmse001332 5 25 . 1 57.853757191142485 . . . . . . . . . . . bmse001332 5 25 . 2 3.7991344716728643 . . . . . . . . . . . bmse001332 5 26 . 1 24.840434122114573 . . . . . . . . . . . bmse001332 5 26 . 2 2.0300418003193936 . . . . . . . . . . . bmse001332 5 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peaks_1D_1H_set02 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peaks_1D_1H_set02 _Spectral_peak_list.Entry_ID bmse001332 _Spectral_peak_list.ID 6 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 2 _Spectral_peak_list.Sample_label $sample_2 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 11 _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 2 _Spectral_peak_list.Assigned_chem_shift_list_label $chem_shift_2 _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 . . . . . . bmse001332 6 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 . . bmse001332 6 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 . . . bmse001332 6 2 . . . bmse001332 6 3 . . . bmse001332 6 4 . . . bmse001332 6 5 . . . bmse001332 6 6 . . . bmse001332 6 7 . . . bmse001332 6 8 . . . bmse001332 6 9 . . . bmse001332 6 10 . . . bmse001332 6 11 . . . bmse001332 6 12 . . . bmse001332 6 13 . . . bmse001332 6 14 . . . bmse001332 6 15 . . . bmse001332 6 16 . . . bmse001332 6 17 . . . bmse001332 6 18 . . . bmse001332 6 19 . . . bmse001332 6 20 . . . bmse001332 6 21 . . . bmse001332 6 22 . . . bmse001332 6 23 . . . bmse001332 6 24 . . . bmse001332 6 25 . . . bmse001332 6 26 . . . bmse001332 6 27 . . . bmse001332 6 28 . . . bmse001332 6 29 . . . bmse001332 6 30 . . . bmse001332 6 31 . . . bmse001332 6 32 . . . bmse001332 6 33 . . . bmse001332 6 34 . . . bmse001332 6 35 . . . bmse001332 6 36 . . . bmse001332 6 37 . . . bmse001332 6 38 . . . bmse001332 6 39 . . . bmse001332 6 40 . . . bmse001332 6 41 . . . bmse001332 6 42 . . . bmse001332 6 43 . . . bmse001332 6 44 . . . bmse001332 6 45 . . . bmse001332 6 46 . . . bmse001332 6 47 . . . bmse001332 6 48 . . . bmse001332 6 49 . . . bmse001332 6 50 . . . bmse001332 6 51 . . . bmse001332 6 52 . . . bmse001332 6 53 . . . bmse001332 6 54 . . . bmse001332 6 55 . . . bmse001332 6 56 . . . bmse001332 6 57 . . . bmse001332 6 58 . . . bmse001332 6 59 . . . bmse001332 6 60 . . . bmse001332 6 61 . . . bmse001332 6 62 . . . bmse001332 6 63 . . . bmse001332 6 64 . . . bmse001332 6 65 . . . bmse001332 6 66 . . . bmse001332 6 67 . . . bmse001332 6 68 . . . bmse001332 6 69 . . . bmse001332 6 70 . . . bmse001332 6 71 . . . bmse001332 6 72 . . . bmse001332 6 73 . . . bmse001332 6 74 . . . bmse001332 6 75 . . . bmse001332 6 76 . . . bmse001332 6 77 . . . bmse001332 6 78 . . . bmse001332 6 79 . . . bmse001332 6 80 . . . bmse001332 6 81 . . . bmse001332 6 82 . . . bmse001332 6 83 . . . bmse001332 6 84 . . . bmse001332 6 85 . . . bmse001332 6 86 . . . bmse001332 6 87 . . . bmse001332 6 88 . . . bmse001332 6 89 . . . bmse001332 6 90 . . . bmse001332 6 91 . . . bmse001332 6 92 . . . bmse001332 6 93 . . . bmse001332 6 94 . . . bmse001332 6 95 . . . bmse001332 6 96 . . . bmse001332 6 97 . . . bmse001332 6 98 . . . bmse001332 6 99 . . . bmse001332 6 100 . . . bmse001332 6 101 . . . bmse001332 6 102 . . . bmse001332 6 103 . . . bmse001332 6 104 . . . bmse001332 6 105 . . . bmse001332 6 106 . . . bmse001332 6 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 . 0.03652937 . 'relative height' bmse001332 6 2 . 0.1201204 . 'relative height' bmse001332 6 3 . 0.06510026 . 'relative height' bmse001332 6 4 . 0.1283165 . 'relative height' bmse001332 6 5 . 0.05959271 . 'relative height' bmse001332 6 6 . 0.06217747 . 'relative height' bmse001332 6 7 . 0.1633189 . 'relative height' bmse001332 6 8 . 0.1659846 . 'relative height' bmse001332 6 9 . 0.1528696 . 'relative height' bmse001332 6 10 . 0.1471078 . 'relative height' bmse001332 6 11 . 0.1716221 . 'relative height' bmse001332 6 12 . 0.0531228 . 'relative height' bmse001332 6 13 . 0.05517134 . 'relative height' bmse001332 6 14 . 0.05593734 . 'relative height' bmse001332 6 15 . 0.09001647 . 'relative height' bmse001332 6 16 . 0.067319 . 'relative height' bmse001332 6 17 . 0.07489449 . 'relative height' bmse001332 6 18 . 0.08442937 . 'relative height' bmse001332 6 19 . 0.08028923 . 'relative height' bmse001332 6 20 . 0.06999583 . 'relative height' bmse001332 6 21 . 0.08652796 . 'relative height' bmse001332 6 22 . 0.05508643 . 'relative height' bmse001332 6 23 . 0.04682478 . 'relative height' bmse001332 6 24 . 0.08507341 . 'relative height' bmse001332 6 25 . 0.05617206 . 'relative height' bmse001332 6 26 . 0.1341656 . 'relative height' bmse001332 6 27 . 0.1320033 . 'relative height' bmse001332 6 28 . 0.07030109 . 'relative height' bmse001332 6 29 . 0.1451023 . 'relative height' bmse001332 6 30 . 0.07772319 . 'relative height' bmse001332 6 31 . 0.1644697 . 'relative height' bmse001332 6 32 . 0.1724514 . 'relative height' bmse001332 6 33 . 0.03419652 . 'relative height' bmse001332 6 34 . 0.1293284 . 'relative height' bmse001332 6 35 . 0.1394326 . 'relative height' bmse001332 6 36 . 0.03661829 . 'relative height' bmse001332 6 37 . 0.03957264 . 'relative height' bmse001332 6 38 . 0.1070862 . 'relative height' bmse001332 6 39 . 0.1208884 . 'relative height' bmse001332 6 40 . 0.11321 . 'relative height' bmse001332 6 41 . 0.1049422 . 'relative height' bmse001332 6 42 . 0.1212364 . 'relative height' bmse001332 6 43 . 0.1125484 . 'relative height' bmse001332 6 44 . 0.1192921 . 'relative height' bmse001332 6 45 . 0.1159732 . 'relative height' bmse001332 6 46 . 0.0559837 . 'relative height' bmse001332 6 47 . 0.07644131 . 'relative height' bmse001332 6 48 . 0.09400451 . 'relative height' bmse001332 6 49 . 0.08992845 . 'relative height' bmse001332 6 50 . 0.07328761 . 'relative height' bmse001332 6 51 . 0.1170002 . 'relative height' bmse001332 6 52 . 0.0780567 . 'relative height' bmse001332 6 53 . 0.06539206 . 'relative height' bmse001332 6 54 . 0.1100892 . 'relative height' bmse001332 6 55 . 0.07920986 . 'relative height' bmse001332 6 56 . 0.1335724 . 'relative height' bmse001332 6 57 . 0.1974115 . 'relative height' bmse001332 6 58 . 0.1871868 . 'relative height' bmse001332 6 59 . 0.1307272 . 'relative height' bmse001332 6 60 . 0.2067872 . 'relative height' bmse001332 6 61 . 0.2116702 . 'relative height' bmse001332 6 62 . 0.09578769 . 'relative height' bmse001332 6 63 . 0.09539679 . 'relative height' bmse001332 6 64 . 0.1623394 . 'relative height' bmse001332 6 65 . 0.1836605 . 'relative height' bmse001332 6 66 . 0.1804941 . 'relative height' bmse001332 6 67 . 0.2162169 . 'relative height' bmse001332 6 68 . 0.2234376 . 'relative height' bmse001332 6 69 . 0.2996041 . 'relative height' bmse001332 6 70 . 0.4164382 . 'relative height' bmse001332 6 71 . 0.3676999 . 'relative height' bmse001332 6 72 . 0.299257 . 'relative height' bmse001332 6 73 . 0.3132327 . 'relative height' bmse001332 6 74 . 0.3198946 . 'relative height' bmse001332 6 75 . 0.2388262 . 'relative height' bmse001332 6 76 . 0.3650562 . 'relative height' bmse001332 6 77 . 0.2050529 . 'relative height' bmse001332 6 78 . 0.1939494 . 'relative height' bmse001332 6 79 . 0.0863956 . 'relative height' bmse001332 6 80 . 0.1006265 . 'relative height' bmse001332 6 81 . 0.08133714 . 'relative height' bmse001332 6 82 . 0.08585163 . 'relative height' bmse001332 6 83 . 0.07089608 . 'relative height' bmse001332 6 84 . 0.07023989 . 'relative height' bmse001332 6 85 . 0.06906067 . 'relative height' bmse001332 6 86 . 0.2158764 . 'relative height' bmse001332 6 87 . 0.1926836 . 'relative height' bmse001332 6 88 . 0.1925186 . 'relative height' bmse001332 6 89 . 0.4182186 . 'relative height' bmse001332 6 90 . 0.4269114 . 'relative height' bmse001332 6 91 . 0.5006687 . 'relative height' bmse001332 6 92 . 0.2205793 . 'relative height' bmse001332 6 93 . 0.07824137 . 'relative height' bmse001332 6 94 . 0.07545002 . 'relative height' bmse001332 6 95 . 0.08130956 . 'relative height' bmse001332 6 96 . 0.1033647 . 'relative height' bmse001332 6 97 . 0.0794809 . 'relative height' bmse001332 6 98 . 0.07108634 . 'relative height' bmse001332 6 99 . 0.06805397 . 'relative height' bmse001332 6 100 . 0.07613961 . 'relative height' bmse001332 6 101 . 0.1774802 . 'relative height' bmse001332 6 102 . 0.2533171 . 'relative height' bmse001332 6 103 . 0.1988211 . 'relative height' bmse001332 6 104 . 0.1100741 . 'relative height' bmse001332 6 105 . 0.03485832 . 'relative height' bmse001332 6 106 . 1.306733 . 'relative height' bmse001332 6 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 7.724623 . . . . . . . . . . . bmse001332 6 2 . 1 7.714271 . . . . . . . . . . . bmse001332 6 3 . 1 7.708301 . . . . . . . . . . . bmse001332 6 4 . 1 7.697184 . . . . . . . . . . . bmse001332 6 5 . 1 6.700497 . . . . . . . . . . . bmse001332 6 6 . 1 6.687502 . . . . . . . . . . . bmse001332 6 7 . 1 6.359628 . . . . . . . . . . . bmse001332 6 8 . 1 6.350646 . . . . . . . . . . . bmse001332 6 9 . 1 5.112075 . . . . . . . . . . . bmse001332 6 10 . 1 5.108271 . . . . . . . . . . . bmse001332 6 11 . 1 5.103326 . . . . . . . . . . . bmse001332 6 12 . 1 5.012833 . . . . . . . . . . . bmse001332 6 13 . 1 5.002985 . . . . . . . . . . . bmse001332 6 14 . 1 4.902039 . . . . . . . . . . . bmse001332 6 15 . 1 4.893688 . . . . . . . . . . . bmse001332 6 16 . 1 4.885685 . . . . . . . . . . . bmse001332 6 17 . 1 4.847765 . . . . . . . . . . . bmse001332 6 18 . 1 4.840246 . . . . . . . . . . . bmse001332 6 19 . 1 4.828308 . . . . . . . . . . . bmse001332 6 20 . 1 4.822325 . . . . . . . . . . . bmse001332 6 21 . 1 4.817685 . . . . . . . . . . . bmse001332 6 22 . 1 4.577061 . . . . . . . . . . . bmse001332 6 23 . 1 4.573964 . . . . . . . . . . . bmse001332 6 24 . 1 4.564902 . . . . . . . . . . . bmse001332 6 25 . 1 4.552477 . . . . . . . . . . . bmse001332 6 26 . 1 4.541871 . . . . . . . . . . . bmse001332 6 27 . 1 4.532712 . . . . . . . . . . . bmse001332 6 28 . 1 4.511537 . . . . . . . . . . . bmse001332 6 29 . 1 4.499617 . . . . . . . . . . . bmse001332 6 30 . 1 4.487333 . . . . . . . . . . . bmse001332 6 31 . 1 4.415211 . . . . . . . . . . . bmse001332 6 32 . 1 4.412545 . . . . . . . . . . . bmse001332 6 33 . 1 4.327567 . . . . . . . . . . . bmse001332 6 34 . 1 4.289588 . . . . . . . . . . . bmse001332 6 35 . 1 4.279952 . . . . . . . . . . . bmse001332 6 36 . 1 4.253412 . . . . . . . . . . . bmse001332 6 37 . 1 4.239066 . . . . . . . . . . . bmse001332 6 38 . 1 4.22725 . . . . . . . . . . . bmse001332 6 39 . 1 4.212896 . . . . . . . . . . . bmse001332 6 40 . 1 4.198568 . . . . . . . . . . . bmse001332 6 41 . 1 4.191148 . . . . . . . . . . . bmse001332 6 42 . 1 4.183767 . . . . . . . . . . . bmse001332 6 43 . 1 3.841928 . . . . . . . . . . . bmse001332 6 44 . 1 3.836839 . . . . . . . . . . . bmse001332 6 45 . 1 3.832955 . . . . . . . . . . . bmse001332 6 46 . 1 3.764473 . . . . . . . . . . . bmse001332 6 47 . 1 3.752808 . . . . . . . . . . . bmse001332 6 48 . 1 3.743486 . . . . . . . . . . . bmse001332 6 49 . 1 3.730256 . . . . . . . . . . . bmse001332 6 50 . 1 3.722429 . . . . . . . . . . . bmse001332 6 51 . 1 3.71579 . . . . . . . . . . . bmse001332 6 52 . 1 3.709033 . . . . . . . . . . . bmse001332 6 53 . 1 3.702745 . . . . . . . . . . . bmse001332 6 54 . 1 3.696153 . . . . . . . . . . . bmse001332 6 55 . 1 3.689368 . . . . . . . . . . . bmse001332 6 56 . 1 3.649341 . . . . . . . . . . . bmse001332 6 57 . 1 3.637145 . . . . . . . . . . . bmse001332 6 58 . 1 3.630631 . . . . . . . . . . . bmse001332 6 59 . 1 3.610905 . . . . . . . . . . . bmse001332 6 60 . 1 3.600705 . . . . . . . . . . . bmse001332 6 61 . 1 3.59471 . . . . . . . . . . . bmse001332 6 62 . 1 3.574154 . . . . . . . . . . . bmse001332 6 63 . 1 3.571808 . . . . . . . . . . . bmse001332 6 64 . 1 3.554188 . . . . . . . . . . . bmse001332 6 65 . 1 3.535505 . . . . . . . . . . . bmse001332 6 66 . 1 3.527371 . . . . . . . . . . . bmse001332 6 67 . 1 3.518623 . . . . . . . . . . . bmse001332 6 68 . 1 3.509308 . . . . . . . . . . . bmse001332 6 69 . 1 3.500113 . . . . . . . . . . . bmse001332 6 70 . 1 3.489931 . . . . . . . . . . . bmse001332 6 71 . 1 3.479191 . . . . . . . . . . . bmse001332 6 72 . 1 3.473894 . . . . . . . . . . . bmse001332 6 73 . 1 3.467538 . . . . . . . . . . . bmse001332 6 74 . 1 3.460017 . . . . . . . . . . . bmse001332 6 75 . 1 3.450971 . . . . . . . . . . . bmse001332 6 76 . 1 3.437933 . . . . . . . . . . . bmse001332 6 77 . 1 3.426153 . . . . . . . . . . . bmse001332 6 78 . 1 3.420454 . . . . . . . . . . . bmse001332 6 79 . 1 3.407651 . . . . . . . . . . . bmse001332 6 80 . 1 3.403451 . . . . . . . . . . . bmse001332 6 81 . 1 3.399897 . . . . . . . . . . . bmse001332 6 82 . 1 3.398027 . . . . . . . . . . . bmse001332 6 83 . 1 3.395008 . . . . . . . . . . . bmse001332 6 84 . 1 3.394153 . . . . . . . . . . . bmse001332 6 85 . 1 3.393092 . . . . . . . . . . . bmse001332 6 86 . 1 3.334414 . . . . . . . . . . . bmse001332 6 87 . 1 3.327452 . . . . . . . . . . . bmse001332 6 88 . 1 3.324547 . . . . . . . . . . . bmse001332 6 89 . 1 3.304993 . . . . . . . . . . . bmse001332 6 90 . 1 3.294684 . . . . . . . . . . . bmse001332 6 91 . 1 3.277085 . . . . . . . . . . . bmse001332 6 92 . 1 3.258455 . . . . . . . . . . . bmse001332 6 93 . 1 3.184005 . . . . . . . . . . . bmse001332 6 94 . 1 3.177287 . . . . . . . . . . . bmse001332 6 95 . 1 3.170015 . . . . . . . . . . . bmse001332 6 96 . 1 3.164359 . . . . . . . . . . . bmse001332 6 97 . 1 3.15905 . . . . . . . . . . . bmse001332 6 98 . 1 3.151891 . . . . . . . . . . . bmse001332 6 99 . 1 3.144819 . . . . . . . . . . . bmse001332 6 100 . 1 2.512054 . . . . . . . . . . . bmse001332 6 101 . 1 2.508529 . . . . . . . . . . . bmse001332 6 102 . 1 2.504916 . . . . . . . . . . . bmse001332 6 103 . 1 2.501312 . . . . . . . . . . . bmse001332 6 104 . 1 2.497814 . . . . . . . . . . . bmse001332 6 105 . 1 1.92054 . . . . . . . . . . . bmse001332 6 106 . 1 1.809359 . . . . . . . . . . . bmse001332 6 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peaks_1D_13C_set02 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peaks_1D_13C_set02 _Spectral_peak_list.Entry_ID bmse001332 _Spectral_peak_list.ID 7 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 2 _Spectral_peak_list.Sample_label $sample_2 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 13 _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 2 _Spectral_peak_list.Assigned_chem_shift_list_label $chem_shift_2 _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 . . . . . . bmse001332 7 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 . . bmse001332 7 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 . . . bmse001332 7 2 . . . bmse001332 7 3 . . . bmse001332 7 4 . . . bmse001332 7 5 . . . bmse001332 7 6 . . . bmse001332 7 7 . . . bmse001332 7 8 . . . bmse001332 7 9 . . . bmse001332 7 10 . . . bmse001332 7 11 . . . bmse001332 7 12 . . . bmse001332 7 13 . . . bmse001332 7 14 . . . bmse001332 7 15 . . . bmse001332 7 16 . . . bmse001332 7 17 . . . bmse001332 7 18 . . . bmse001332 7 19 . . . bmse001332 7 20 . . . bmse001332 7 21 . . . bmse001332 7 22 . . . bmse001332 7 23 . . . bmse001332 7 24 . . . bmse001332 7 25 . . . bmse001332 7 26 . . . bmse001332 7 27 . . . bmse001332 7 28 . . . bmse001332 7 29 . . . bmse001332 7 30 . . . bmse001332 7 31 . . . bmse001332 7 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 . 0.1414237 . 'relative height' bmse001332 7 2 . 0.1701753 . 'relative height' bmse001332 7 3 . 0.1228459 . 'relative height' bmse001332 7 4 . 0.04463725 . 'relative height' bmse001332 7 5 . 0.1205259 . 'relative height' bmse001332 7 6 . 0.039931 . 'relative height' bmse001332 7 7 . 0.1098927 . 'relative height' bmse001332 7 8 . 0.03811971 . 'relative height' bmse001332 7 9 . 0.1185307 . 'relative height' bmse001332 7 10 . 0.1370377 . 'relative height' bmse001332 7 11 . 0.1300176 . 'relative height' bmse001332 7 12 . 0.0358607 . 'relative height' bmse001332 7 13 . 0.1885165 . 'relative height' bmse001332 7 14 . 0.1384622 . 'relative height' bmse001332 7 15 . 0.04125267 . 'relative height' bmse001332 7 16 . 0.1449464 . 'relative height' bmse001332 7 17 . 0.04620788 . 'relative height' bmse001332 7 18 . 0.04018306 . 'relative height' bmse001332 7 19 . 0.1795438 . 'relative height' bmse001332 7 20 . 0.2491889 . 'relative height' bmse001332 7 21 . 0.1375106 . 'relative height' bmse001332 7 22 . 0.179307 . 'relative height' bmse001332 7 23 . 0.1381446 . 'relative height' bmse001332 7 24 . 0.1244798 . 'relative height' bmse001332 7 25 . 0.1481039 . 'relative height' bmse001332 7 26 . 0.1181821 . 'relative height' bmse001332 7 27 . 0.2965396 . 'relative height' bmse001332 7 28 . 0.1490789 . 'relative height' bmse001332 7 29 . 0.2060182 . 'relative height' bmse001332 7 30 . 0.1323347 . 'relative height' bmse001332 7 31 . 0.2357088 . 'relative height' bmse001332 7 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 . 1 169.597656 . . . . . . . . . . . bmse001332 7 2 . 1 104.097931 . . . . . . . . . . . bmse001332 7 3 . 1 103.601357 . . . . . . . . . . . bmse001332 7 4 . 1 103.552109 . . . . . . . . . . . bmse001332 7 5 . 1 102.139557 . . . . . . . . . . . bmse001332 7 6 . 1 96.649979 . . . . . . . . . . . bmse001332 7 7 . 1 92.060905 . . . . . . . . . . . bmse001332 7 8 . 1 82.01693 . . . . . . . . . . . bmse001332 7 9 . 1 81.95945 . . . . . . . . . . . bmse001332 7 10 . 1 81.43663 . . . . . . . . . . . bmse001332 7 11 . 1 81.29351 . . . . . . . . . . . bmse001332 7 12 . 1 80.948441 . . . . . . . . . . . bmse001332 7 13 . 1 75.607552 . . . . . . . . . . . bmse001332 7 14 . 1 75.243858 . . . . . . . . . . . bmse001332 7 15 . 1 74.990852 . . . . . . . . . . . bmse001332 7 16 . 1 74.870094 . . . . . . . . . . . bmse001332 7 17 . 1 74.711777 . . . . . . . . . . . bmse001332 7 18 . 1 74.504784 . . . . . . . . . . . bmse001332 7 19 . 1 73.226608 . . . . . . . . . . . bmse001332 7 20 . 1 72.136108 . . . . . . . . . . . bmse001332 7 21 . 1 71.35498 . . . . . . . . . . . bmse001332 7 22 . 1 70.602333 . . . . . . . . . . . bmse001332 7 23 . 1 69.799446 . . . . . . . . . . . bmse001332 7 24 . 1 69.582947 . . . . . . . . . . . bmse001332 7 25 . 1 68.224266 . . . . . . . . . . . bmse001332 7 26 . 1 67.334656 . . . . . . . . . . . bmse001332 7 27 . 1 60.54464 . . . . . . . . . . . bmse001332 7 28 . 1 60.47657 . . . . . . . . . . . bmse001332 7 29 . 1 60.364414 . . . . . . . . . . . bmse001332 7 30 . 1 55.513706 . . . . . . . . . . . bmse001332 7 31 . 1 23.236448 . . . . . . . . . . . bmse001332 7 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 . . . . 6 169.597656 1 . 1 1 1 BMET001332 C6 . . . bmse001332 7 6 1 . . . . 23 96.649979 1 . 1 1 1 BMET001332 C23 . . . bmse001332 7 8 1 . . . . 22 82.01693 1 . 1 1 1 BMET001332 C22 . . . bmse001332 7 30 1 . . . . 11 55.513706 1 . 1 1 1 BMET001332 C11 . . . bmse001332 7 31 1 . . . . 1 23.236448 1 . 1 1 1 BMET001332 C1 . . . bmse001332 7 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peaks_1D_DEPT90_set02 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peaks_1D_DEPT90_set02 _Spectral_peak_list.Entry_ID bmse001332 _Spectral_peak_list.ID 8 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 2 _Spectral_peak_list.Sample_label $sample_2 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 14 _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 2 _Spectral_peak_list.Assigned_chem_shift_list_label $chem_shift_2 _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 . . . . . . bmse001332 8 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 . . bmse001332 8 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 . . . bmse001332 8 2 . . . bmse001332 8 3 . . . bmse001332 8 4 . . . bmse001332 8 5 . . . bmse001332 8 6 . . . bmse001332 8 7 . . . bmse001332 8 8 . . . bmse001332 8 9 . . . bmse001332 8 10 . . . bmse001332 8 11 . . . bmse001332 8 12 . . . bmse001332 8 13 . . . bmse001332 8 14 . . . bmse001332 8 15 . . . bmse001332 8 16 . . . bmse001332 8 17 . . . bmse001332 8 18 . . . bmse001332 8 19 . . . bmse001332 8 20 . . . bmse001332 8 21 . . . bmse001332 8 22 . . . bmse001332 8 23 . . . bmse001332 8 24 . . . bmse001332 8 25 . . . bmse001332 8 26 . . . bmse001332 8 27 . . . bmse001332 8 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 . 10.27897 . 'relative height' bmse001332 8 2 . 7.63904 . 'relative height' bmse001332 8 3 . 2.540918 . 'relative height' bmse001332 8 4 . 7.477351 . 'relative height' bmse001332 8 5 . 2.379427 . 'relative height' bmse001332 8 6 . 7.355591 . 'relative height' bmse001332 8 7 . 2.22549 . 'relative height' bmse001332 8 8 . 7.104695 . 'relative height' bmse001332 8 9 . 8.198834 . 'relative height' bmse001332 8 10 . 7.620016 . 'relative height' bmse001332 8 11 . 2.010049 . 'relative height' bmse001332 8 12 . 10.91025 . 'relative height' bmse001332 8 13 . 8.580293 . 'relative height' bmse001332 8 14 . 2.337508 . 'relative height' bmse001332 8 15 . 8.838253 . 'relative height' bmse001332 8 16 . 2.45075 . 'relative height' bmse001332 8 17 . 2.414877 . 'relative height' bmse001332 8 18 . 10.51081 . 'relative height' bmse001332 8 19 . 15.0 . 'relative height' bmse001332 8 20 . 8.641385 . 'relative height' bmse001332 8 21 . 10.72994 . 'relative height' bmse001332 8 22 . 8.70557 . 'relative height' bmse001332 8 23 . 7.692112 . 'relative height' bmse001332 8 24 . 3.152541 . 'relative height' bmse001332 8 25 . 10.18494 . 'relative height' bmse001332 8 26 . 8.292283 . 'relative height' bmse001332 8 27 . 7.978619 . 'relative height' bmse001332 8 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 . 1 103.84182 . . . . . . . . . . . bmse001332 8 2 . 1 103.34639 . . . . . . . . . . . bmse001332 8 3 . 1 103.296127 . . . . . . . . . . . bmse001332 8 4 . 1 101.884033 . . . . . . . . . . . bmse001332 8 5 . 1 96.394981 . . . . . . . . . . . bmse001332 8 6 . 1 91.805443 . . . . . . . . . . . bmse001332 8 7 . 1 81.760292 . . . . . . . . . . . bmse001332 8 8 . 1 81.703751 . . . . . . . . . . . bmse001332 8 9 . 1 81.180931 . . . . . . . . . . . bmse001332 8 10 . 1 81.037529 . . . . . . . . . . . bmse001332 8 11 . 1 80.692421 . . . . . . . . . . . bmse001332 8 12 . 1 75.35157 . . . . . . . . . . . bmse001332 8 13 . 1 74.987183 . . . . . . . . . . . bmse001332 8 14 . 1 74.733871 . . . . . . . . . . . bmse001332 8 15 . 1 74.612984 . . . . . . . . . . . bmse001332 8 16 . 1 74.45562 . . . . . . . . . . . bmse001332 8 17 . 1 74.247749 . . . . . . . . . . . bmse001332 8 18 . 1 72.970039 . . . . . . . . . . . bmse001332 8 19 . 1 71.879715 . . . . . . . . . . . bmse001332 8 20 . 1 71.097961 . . . . . . . . . . . bmse001332 8 21 . 1 70.345963 . . . . . . . . . . . bmse001332 8 22 . 1 69.543007 . . . . . . . . . . . bmse001332 8 23 . 1 69.326439 . . . . . . . . . . . bmse001332 8 24 . 1 69.288177 . . . . . . . . . . . bmse001332 8 25 . 1 67.967659 . . . . . . . . . . . bmse001332 8 26 . 1 67.077957 . . . . . . . . . . . bmse001332 8 27 . 1 55.256401 . . . . . . . . . . . bmse001332 8 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peaks_1D_DEPT135_set02 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peaks_1D_DEPT135_set02 _Spectral_peak_list.Entry_ID bmse001332 _Spectral_peak_list.ID 9 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 2 _Spectral_peak_list.Sample_label $sample_2 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 15 _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 2 _Spectral_peak_list.Assigned_chem_shift_list_label $chem_shift_2 _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 . . . . . . bmse001332 9 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 . . bmse001332 9 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 . . . bmse001332 9 2 . . . bmse001332 9 3 . . . bmse001332 9 4 . . . bmse001332 9 5 . . . bmse001332 9 6 . . . bmse001332 9 7 . . . bmse001332 9 8 . . . bmse001332 9 9 . . . bmse001332 9 10 . . . bmse001332 9 11 . . . bmse001332 9 12 . . . bmse001332 9 13 . . . bmse001332 9 14 . . . bmse001332 9 15 . . . bmse001332 9 16 . . . bmse001332 9 17 . . . bmse001332 9 18 . . . bmse001332 9 19 . . . bmse001332 9 20 . . . bmse001332 9 21 . . . bmse001332 9 22 . . . bmse001332 9 23 . . . bmse001332 9 24 . . . bmse001332 9 25 . . . bmse001332 9 26 . . . bmse001332 9 27 . . . bmse001332 9 28 . . . bmse001332 9 29 . . . bmse001332 9 30 . . . bmse001332 9 31 . . . bmse001332 9 32 . . . bmse001332 9 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 . 7.409506 . 'relative height' bmse001332 9 2 . 4.930624 . 'relative height' bmse001332 9 3 . 1.719748 . 'relative height' bmse001332 9 4 . 4.891306 . 'relative height' bmse001332 9 5 . 1.60412 . 'relative height' bmse001332 9 6 . 4.784812 . 'relative height' bmse001332 9 7 . 1.353845 . 'relative height' bmse001332 9 8 . 4.670166 . 'relative height' bmse001332 9 9 . 5.096794 . 'relative height' bmse001332 9 10 . 5.04064 . 'relative height' bmse001332 9 11 . 1.341165 . 'relative height' bmse001332 9 12 . 7.496213 . 'relative height' bmse001332 9 13 . 5.790243 . 'relative height' bmse001332 9 14 . 1.539436 . 'relative height' bmse001332 9 15 . 5.804903 . 'relative height' bmse001332 9 16 . 1.550567 . 'relative height' bmse001332 9 17 . 1.727738 . 'relative height' bmse001332 9 18 . 7.486075 . 'relative height' bmse001332 9 19 . 9.777244 . 'relative height' bmse001332 9 20 . 6.194811 . 'relative height' bmse001332 9 21 . 7.675173 . 'relative height' bmse001332 9 22 . 6.213667 . 'relative height' bmse001332 9 23 . 5.340522 . 'relative height' bmse001332 9 24 . 1.832798 . 'relative height' bmse001332 9 25 . 6.897228 . 'relative height' bmse001332 9 26 . 5.378911 . 'relative height' bmse001332 9 27 . -14.30837 . 'relative height' bmse001332 9 28 . -8.12422 . 'relative height' bmse001332 9 29 . -8.085421 . 'relative height' bmse001332 9 30 . -10.16345 . 'relative height' bmse001332 9 31 . 5.082582 . 'relative height' bmse001332 9 32 . 15.0 . 'relative height' bmse001332 9 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 . 1 103.840164 . . . . . . . . . . . bmse001332 9 2 . 1 103.344017 . . . . . . . . . . . bmse001332 9 3 . 1 103.292755 . . . . . . . . . . . bmse001332 9 4 . 1 101.882339 . . . . . . . . . . . bmse001332 9 5 . 1 96.393364 . . . . . . . . . . . bmse001332 9 6 . 1 91.803596 . . . . . . . . . . . bmse001332 9 7 . 1 81.760452 . . . . . . . . . . . bmse001332 9 8 . 1 81.702835 . . . . . . . . . . . bmse001332 9 9 . 1 81.179993 . . . . . . . . . . . bmse001332 9 10 . 1 81.035645 . . . . . . . . . . . bmse001332 9 11 . 1 80.692017 . . . . . . . . . . . bmse001332 9 12 . 1 75.350937 . . . . . . . . . . . bmse001332 9 13 . 1 74.985641 . . . . . . . . . . . bmse001332 9 14 . 1 74.732704 . . . . . . . . . . . bmse001332 9 15 . 1 74.61145 . . . . . . . . . . . bmse001332 9 16 . 1 74.454781 . . . . . . . . . . . bmse001332 9 17 . 1 74.246948 . . . . . . . . . . . bmse001332 9 18 . 1 72.9692 . . . . . . . . . . . bmse001332 9 19 . 1 71.878296 . . . . . . . . . . . bmse001332 9 20 . 1 71.097031 . . . . . . . . . . . bmse001332 9 21 . 1 70.345291 . . . . . . . . . . . bmse001332 9 22 . 1 69.542557 . . . . . . . . . . . bmse001332 9 23 . 1 69.325935 . . . . . . . . . . . bmse001332 9 24 . 1 69.284607 . . . . . . . . . . . bmse001332 9 25 . 1 67.96711 . . . . . . . . . . . bmse001332 9 26 . 1 67.078026 . . . . . . . . . . . bmse001332 9 27 . 1 60.287174 . . . . . . . . . . . bmse001332 9 28 . 1 60.258549 . . . . . . . . . . . bmse001332 9 29 . 1 60.216461 . . . . . . . . . . . bmse001332 9 30 . 1 60.106342 . . . . . . . . . . . bmse001332 9 31 . 1 55.255783 . . . . . . . . . . . bmse001332 9 32 . 1 22.981371 . . . . . . . . . . . bmse001332 9 stop_ save_