######################### # 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 bmse001328 _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 . . . . . . bmse001328 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 . . bmse001328 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 . . . bmse001328 1 2 . . . bmse001328 1 3 . . . bmse001328 1 4 . . . bmse001328 1 5 . . . bmse001328 1 6 . . . bmse001328 1 7 . . . bmse001328 1 8 . . . bmse001328 1 9 . . . bmse001328 1 10 . . . bmse001328 1 11 . . . bmse001328 1 12 . . . bmse001328 1 13 . . . bmse001328 1 14 . . . bmse001328 1 15 . . . bmse001328 1 16 . . . bmse001328 1 17 . . . bmse001328 1 18 . . . bmse001328 1 19 . . . bmse001328 1 20 . . . bmse001328 1 21 . . . bmse001328 1 22 . . . bmse001328 1 23 . . . bmse001328 1 24 . . . bmse001328 1 25 . . . bmse001328 1 26 . . . bmse001328 1 27 . . . bmse001328 1 28 . . . bmse001328 1 29 . . . bmse001328 1 30 . . . bmse001328 1 31 . . . bmse001328 1 32 . . . bmse001328 1 33 . . . bmse001328 1 34 . . . bmse001328 1 35 . . . bmse001328 1 36 . . . bmse001328 1 37 . . . bmse001328 1 38 . . . bmse001328 1 39 . . . bmse001328 1 40 . . . bmse001328 1 41 . . . bmse001328 1 42 . . . bmse001328 1 43 . . . bmse001328 1 44 . . . bmse001328 1 45 . . . bmse001328 1 46 . . . bmse001328 1 47 . . . bmse001328 1 48 . . . bmse001328 1 49 . . . bmse001328 1 50 . . . bmse001328 1 51 . . . bmse001328 1 52 . . . bmse001328 1 53 . . . bmse001328 1 54 . . . bmse001328 1 55 . . . bmse001328 1 56 . . . bmse001328 1 57 . . . bmse001328 1 58 . . . bmse001328 1 59 . . . bmse001328 1 60 . . . bmse001328 1 61 . . . bmse001328 1 62 . . . bmse001328 1 63 . . . bmse001328 1 64 . . . bmse001328 1 65 . . . bmse001328 1 66 . . . bmse001328 1 67 . . . bmse001328 1 68 . . . bmse001328 1 69 . . . bmse001328 1 70 . . . bmse001328 1 71 . . . bmse001328 1 72 . . . bmse001328 1 73 . . . bmse001328 1 74 . . . bmse001328 1 75 . . . bmse001328 1 76 . . . bmse001328 1 77 . . . bmse001328 1 78 . . . bmse001328 1 79 . . . bmse001328 1 80 . . . bmse001328 1 81 . . . bmse001328 1 82 . . . bmse001328 1 83 . . . bmse001328 1 84 . . . bmse001328 1 85 . . . bmse001328 1 86 . . . bmse001328 1 87 . . . bmse001328 1 88 . . . bmse001328 1 89 . . . bmse001328 1 90 . . . bmse001328 1 91 . . . bmse001328 1 92 . . . bmse001328 1 93 . . . bmse001328 1 94 . . . bmse001328 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 . 1.074828 . 'relative height' bmse001328 1 2 . 1.135123 . 'relative height' bmse001328 1 3 . 2.56426 . 'relative height' bmse001328 1 4 . 2.687457 . 'relative height' bmse001328 1 5 . 1.474903 . 'relative height' bmse001328 1 6 . 3.206863 . 'relative height' bmse001328 1 7 . 2.18031 . 'relative height' bmse001328 1 8 . 1.594954 . 'relative height' bmse001328 1 9 . 1.557929 . 'relative height' bmse001328 1 10 . 2.302019 . 'relative height' bmse001328 1 11 . 2.458739 . 'relative height' bmse001328 1 12 . 0.4421398 . 'relative height' bmse001328 1 13 . 1.494766 . 'relative height' bmse001328 1 14 . 1.586296 . 'relative height' bmse001328 1 15 . 0.6050602 . 'relative height' bmse001328 1 16 . 2.549216 . 'relative height' bmse001328 1 17 . 2.770661 . 'relative height' bmse001328 1 18 . 0.9174917 . 'relative height' bmse001328 1 19 . 1.153319 . 'relative height' bmse001328 1 20 . 1.390452 . 'relative height' bmse001328 1 21 . 1.371499 . 'relative height' bmse001328 1 22 . 1.209361 . 'relative height' bmse001328 1 23 . 1.421 . 'relative height' bmse001328 1 24 . 0.6712496 . 'relative height' bmse001328 1 25 . 1.756557 . 'relative height' bmse001328 1 26 . 1.712716 . 'relative height' bmse001328 1 27 . 1.341095 . 'relative height' bmse001328 1 28 . 1.521691 . 'relative height' bmse001328 1 29 . 3.154239 . 'relative height' bmse001328 1 30 . 5.230738 . 'relative height' bmse001328 1 31 . 1.579128 . 'relative height' bmse001328 1 32 . 1.303362 . 'relative height' bmse001328 1 33 . 2.471017 . 'relative height' bmse001328 1 34 . 2.434692 . 'relative height' bmse001328 1 35 . 3.189479 . 'relative height' bmse001328 1 36 . 3.320712 . 'relative height' bmse001328 1 37 . 4.375074 . 'relative height' bmse001328 1 38 . 4.035415 . 'relative height' bmse001328 1 39 . 4.716708 . 'relative height' bmse001328 1 40 . 2.838786 . 'relative height' bmse001328 1 41 . 6.237882 . 'relative height' bmse001328 1 42 . 4.088529 . 'relative height' bmse001328 1 43 . 2.673273 . 'relative height' bmse001328 1 44 . 5.519935 . 'relative height' bmse001328 1 45 . 6.880055 . 'relative height' bmse001328 1 46 . 4.172378 . 'relative height' bmse001328 1 47 . 5.054769 . 'relative height' bmse001328 1 48 . 5.00548 . 'relative height' bmse001328 1 49 . 4.908661 . 'relative height' bmse001328 1 50 . 3.065077 . 'relative height' bmse001328 1 51 . 2.198246 . 'relative height' bmse001328 1 52 . 1.692861 . 'relative height' bmse001328 1 53 . 2.353197 . 'relative height' bmse001328 1 54 . 2.107692 . 'relative height' bmse001328 1 55 . 3.334216 . 'relative height' bmse001328 1 56 . 2.850253 . 'relative height' bmse001328 1 57 . 2.026528 . 'relative height' bmse001328 1 58 . 1.962577 . 'relative height' bmse001328 1 59 . 2.510024 . 'relative height' bmse001328 1 60 . 4.93373 . 'relative height' bmse001328 1 61 . 2.376468 . 'relative height' bmse001328 1 62 . 2.41775 . 'relative height' bmse001328 1 63 . 1.360723 . 'relative height' bmse001328 1 64 . 1.571845 . 'relative height' bmse001328 1 65 . 1.223234 . 'relative height' bmse001328 1 66 . 2.640181 . 'relative height' bmse001328 1 67 . 1.846548 . 'relative height' bmse001328 1 68 . 2.683012 . 'relative height' bmse001328 1 69 . 3.020101 . 'relative height' bmse001328 1 70 . 2.449367 . 'relative height' bmse001328 1 71 . 2.357827 . 'relative height' bmse001328 1 72 . 2.269853 . 'relative height' bmse001328 1 73 . 1.391567 . 'relative height' bmse001328 1 74 . 1.681993 . 'relative height' bmse001328 1 75 . 1.469848 . 'relative height' bmse001328 1 76 . 1.784991 . 'relative height' bmse001328 1 77 . 1.246465 . 'relative height' bmse001328 1 78 . 2.684393 . 'relative height' bmse001328 1 79 . 3.771231 . 'relative height' bmse001328 1 80 . 2.035514 . 'relative height' bmse001328 1 81 . 1.678993 . 'relative height' bmse001328 1 82 . 0.8068338 . 'relative height' bmse001328 1 83 . 0.7539619 . 'relative height' bmse001328 1 84 . 0.7098818 . 'relative height' bmse001328 1 85 . 0.7153554 . 'relative height' bmse001328 1 86 . 0.3215105 . 'relative height' bmse001328 1 87 . 1.037948 . 'relative height' bmse001328 1 88 . 0.3407392 . 'relative height' bmse001328 1 89 . 0.7334916 . 'relative height' bmse001328 1 90 . 15.0 . 'relative height' bmse001328 1 91 . 0.7702925 . 'relative height' bmse001328 1 92 . 0.6265194 . 'relative height' bmse001328 1 93 . 6.864545 . 'relative height' bmse001328 1 94 . 7.401091 . 'relative height' bmse001328 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 5.220975 . . . . . . . . . . . bmse001328 1 2 . 1 5.21346 . . . . . . . . . . . bmse001328 1 3 . 1 5.185373 . . . . . . . . . . . bmse001328 1 4 . 1 5.177188 . . . . . . . . . . . bmse001328 1 5 . 1 4.66532 . . . . . . . . . . . bmse001328 1 6 . 1 4.649698 . . . . . . . . . . . bmse001328 1 7 . 1 4.634752 . . . . . . . . . . . bmse001328 1 8 . 1 4.625788 . . . . . . . . . . . bmse001328 1 9 . 1 4.608937 . . . . . . . . . . . bmse001328 1 10 . 1 4.424741 . . . . . . . . . . . bmse001328 1 11 . 1 4.408957 . . . . . . . . . . . bmse001328 1 12 . 1 4.303371 . . . . . . . . . . . bmse001328 1 13 . 1 4.290359 . . . . . . . . . . . bmse001328 1 14 . 1 4.276908 . . . . . . . . . . . bmse001328 1 15 . 1 4.263706 . . . . . . . . . . . bmse001328 1 16 . 1 4.135436 . . . . . . . . . . . bmse001328 1 17 . 1 4.1288 . . . . . . . . . . . bmse001328 1 18 . 1 4.003842 . . . . . . . . . . . bmse001328 1 19 . 1 3.987308 . . . . . . . . . . . bmse001328 1 20 . 1 3.982858 . . . . . . . . . . . bmse001328 1 21 . 1 3.96645 . . . . . . . . . . . bmse001328 1 22 . 1 3.954388 . . . . . . . . . . . bmse001328 1 23 . 1 3.950312 . . . . . . . . . . . bmse001328 1 24 . 1 3.94154 . . . . . . . . . . . bmse001328 1 25 . 1 3.929681 . . . . . . . . . . . bmse001328 1 26 . 1 3.926189 . . . . . . . . . . . bmse001328 1 27 . 1 3.905325 . . . . . . . . . . . bmse001328 1 28 . 1 3.901722 . . . . . . . . . . . bmse001328 1 29 . 1 3.885778 . . . . . . . . . . . bmse001328 1 30 . 1 3.879356 . . . . . . . . . . . bmse001328 1 31 . 1 3.865427 . . . . . . . . . . . bmse001328 1 32 . 1 3.861432 . . . . . . . . . . . bmse001328 1 33 . 1 3.843009 . . . . . . . . . . . bmse001328 1 34 . 1 3.836187 . . . . . . . . . . . bmse001328 1 35 . 1 3.823013 . . . . . . . . . . . bmse001328 1 36 . 1 3.816345 . . . . . . . . . . . bmse001328 1 37 . 1 3.799745 . . . . . . . . . . . bmse001328 1 38 . 1 3.796901 . . . . . . . . . . . bmse001328 1 39 . 1 3.789746 . . . . . . . . . . . bmse001328 1 40 . 1 3.782982 . . . . . . . . . . . bmse001328 1 41 . 1 3.773352 . . . . . . . . . . . bmse001328 1 42 . 1 3.765524 . . . . . . . . . . . bmse001328 1 43 . 1 3.758869 . . . . . . . . . . . bmse001328 1 44 . 1 3.752777 . . . . . . . . . . . bmse001328 1 45 . 1 3.74466 . . . . . . . . . . . bmse001328 1 46 . 1 3.737619 . . . . . . . . . . . bmse001328 1 47 . 1 3.730154 . . . . . . . . . . . bmse001328 1 48 . 1 3.724296 . . . . . . . . . . . bmse001328 1 49 . 1 3.715956 . . . . . . . . . . . bmse001328 1 50 . 1 3.706137 . . . . . . . . . . . bmse001328 1 51 . 1 3.700512 . . . . . . . . . . . bmse001328 1 52 . 1 3.692983 . . . . . . . . . . . bmse001328 1 53 . 1 3.686582 . . . . . . . . . . . bmse001328 1 54 . 1 3.678868 . . . . . . . . . . . bmse001328 1 55 . 1 3.665459 . . . . . . . . . . . bmse001328 1 56 . 1 3.65917 . . . . . . . . . . . bmse001328 1 57 . 1 3.655416 . . . . . . . . . . . bmse001328 1 58 . 1 3.651718 . . . . . . . . . . . bmse001328 1 59 . 1 3.644221 . . . . . . . . . . . bmse001328 1 60 . 1 3.637429 . . . . . . . . . . . bmse001328 1 61 . 1 3.632571 . . . . . . . . . . . bmse001328 1 62 . 1 3.62421 . . . . . . . . . . . bmse001328 1 63 . 1 3.617505 . . . . . . . . . . . bmse001328 1 64 . 1 3.607855 . . . . . . . . . . . bmse001328 1 65 . 1 3.600069 . . . . . . . . . . . bmse001328 1 66 . 1 3.594503 . . . . . . . . . . . bmse001328 1 67 . 1 3.584017 . . . . . . . . . . . bmse001328 1 68 . 1 3.578784 . . . . . . . . . . . bmse001328 1 69 . 1 3.575677 . . . . . . . . . . . bmse001328 1 70 . 1 3.564453 . . . . . . . . . . . bmse001328 1 71 . 1 3.559437 . . . . . . . . . . . bmse001328 1 72 . 1 3.557142 . . . . . . . . . . . bmse001328 1 73 . 1 3.553442 . . . . . . . . . . . bmse001328 1 74 . 1 3.548919 . . . . . . . . . . . bmse001328 1 75 . 1 3.545 . . . . . . . . . . . bmse001328 1 76 . 1 3.537607 . . . . . . . . . . . bmse001328 1 77 . 1 3.529076 . . . . . . . . . . . bmse001328 1 78 . 1 3.517832 . . . . . . . . . . . bmse001328 1 79 . 1 3.501781 . . . . . . . . . . . bmse001328 1 80 . 1 3.493669 . . . . . . . . . . . bmse001328 1 81 . 1 3.489652 . . . . . . . . . . . bmse001328 1 82 . 1 3.479102 . . . . . . . . . . . bmse001328 1 83 . 1 3.474007 . . . . . . . . . . . bmse001328 1 84 . 1 3.469562 . . . . . . . . . . . bmse001328 1 85 . 1 3.292008 . . . . . . . . . . . bmse001328 1 86 . 1 3.28757 . . . . . . . . . . . bmse001328 1 87 . 1 3.27487 . . . . . . . . . . . bmse001328 1 88 . 1 3.262352 . . . . . . . . . . . bmse001328 1 89 . 1 3.257695 . . . . . . . . . . . bmse001328 1 90 . 1 2.050833 . . . . . . . . . . . bmse001328 1 91 . 1 2.028718 . . . . . . . . . . . bmse001328 1 92 . 1 2.022068 . . . . . . . . . . . bmse001328 1 93 . 1 1.233454 . . . . . . . . . . . bmse001328 1 94 . 1 1.220188 . . . . . . . . . . . bmse001328 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 bmse001328 _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 . . . . . . bmse001328 10 2 . . H 1 'Full H' . . 12.99 ppm . . . . . . bmse001328 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 . . bmse001328 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 . . . bmse001328 10 2 . . . bmse001328 10 3 . . . bmse001328 10 4 . . . bmse001328 10 5 . . . bmse001328 10 6 . . . bmse001328 10 7 . . . bmse001328 10 8 . . . bmse001328 10 9 . . . bmse001328 10 10 . . . bmse001328 10 11 . . . bmse001328 10 12 . . . bmse001328 10 13 . . . bmse001328 10 14 . . . bmse001328 10 15 . . . bmse001328 10 16 . . . bmse001328 10 17 . . . bmse001328 10 18 . . . bmse001328 10 19 . . . bmse001328 10 20 . . . bmse001328 10 21 . . . bmse001328 10 22 . . . bmse001328 10 23 . . . bmse001328 10 24 . . . bmse001328 10 25 . . . bmse001328 10 26 . . . bmse001328 10 27 . . . bmse001328 10 28 . . . bmse001328 10 29 . . . bmse001328 10 30 . . . bmse001328 10 31 . . . bmse001328 10 32 . . . bmse001328 10 33 . . . bmse001328 10 34 . . . bmse001328 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 . 94890.44140625 . 'relative height' bmse001328 10 2 . 105893.947265625 . 'relative height' bmse001328 10 3 . 93251.43359375 . 'relative height' bmse001328 10 4 . 118852.044921875 . 'relative height' bmse001328 10 5 . 72180.31640625 . 'relative height' bmse001328 10 6 . 56904.806640625 . 'relative height' bmse001328 10 7 . 81154.353515625 . 'relative height' bmse001328 10 8 . 96216.408203125 . 'relative height' bmse001328 10 9 . 84313.50390625 . 'relative height' bmse001328 10 10 . 96722.126953125 . 'relative height' bmse001328 10 11 . 80934.9921875 . 'relative height' bmse001328 10 12 . 105857.466796875 . 'relative height' bmse001328 10 13 . 113249.7109375 . 'relative height' bmse001328 10 14 . 107740.16015625 . 'relative height' bmse001328 10 15 . 52588.21875 . 'relative height' bmse001328 10 16 . 44911.708984375 . 'relative height' bmse001328 10 17 . 114202.03515625 . 'relative height' bmse001328 10 18 . 60470.701171875 . 'relative height' bmse001328 10 19 . 81803.478515625 . 'relative height' bmse001328 10 20 . 48869.8515625 . 'relative height' bmse001328 10 21 . 91371.2109375 . 'relative height' bmse001328 10 22 . 83776.36328125 . 'relative height' bmse001328 10 23 . 86664.103515625 . 'relative height' bmse001328 10 24 . 79627.341796875 . 'relative height' bmse001328 10 25 . 124787.2421875 . 'relative height' bmse001328 10 26 . 94267.1328125 . 'relative height' bmse001328 10 27 . 94126.466796875 . 'relative height' bmse001328 10 28 . 114927.91796875 . 'relative height' bmse001328 10 29 . 162000.1640625 . 'relative height' bmse001328 10 30 . 66991.671875 . 'relative height' bmse001328 10 31 . 344785.44921875 . 'relative height' bmse001328 10 32 . 81163.939453125 . 'relative height' bmse001328 10 33 . 294216.53125 . 'relative height' bmse001328 10 34 . 199476.85546875 . 'relative height' bmse001328 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 . 1 103.07852454892851 . . . . . . . . . . . bmse001328 10 1 . 2 4.247258250903474 . . . . . . . . . . . bmse001328 10 2 . 1 102.27349702273993 . . . . . . . . . . . bmse001328 10 2 . 2 4.575950497826541 . . . . . . . . . . . bmse001328 10 3 . 1 100.38343239603633 . . . . . . . . . . . bmse001328 10 3 . 2 4.431405112131457 . . . . . . . . . . . bmse001328 10 4 . 1 99.54340367305694 . . . . . . . . . . . bmse001328 10 4 . 2 4.9739453269321805 . . . . . . . . . . . bmse001328 10 5 . 1 96.39329596188425 . . . . . . . . . . . bmse001328 10 5 . 2 4.3244811281926285 . . . . . . . . . . . bmse001328 10 6 . 1 91.87814157587006 . . . . . . . . . . . bmse001328 10 6 . 2 4.884842006983157 . . . . . . . . . . . bmse001328 10 7 . 1 81.46919810874923 . . . . . . . . . . . bmse001328 10 7 . 2 3.4382575993337134 . . . . . . . . . . . bmse001328 10 8 . 1 80.88805358367567 . . . . . . . . . . . bmse001328 10 8 . 2 3.272404728122811 . . . . . . . . . . . bmse001328 10 9 . 1 80.05265832888243 . . . . . . . . . . . bmse001328 10 9 . 2 3.7805949360639097 . . . . . . . . . . . bmse001328 10 10 . 1 76.2752189159043 . . . . . . . . . . . bmse001328 10 10 . 2 3.1384466398370816 . . . . . . . . . . . bmse001328 10 11 . 1 76.02096818618463 . . . . . . . . . . . bmse001328 10 11 . 2 3.489289252013991 . . . . . . . . . . . bmse001328 10 12 . 1 75.40350212829398 . . . . . . . . . . . bmse001328 10 12 . 2 3.410615454131896 . . . . . . . . . . . bmse001328 10 13 . 1 74.8950006688546 . . . . . . . . . . . bmse001328 10 13 . 2 3.472278701120565 . . . . . . . . . . . bmse001328 10 14 . 1 74.56810687350074 . . . . . . . . . . . bmse001328 10 14 . 2 3.2702784092611323 . . . . . . . . . . . bmse001328 10 15 . 1 74.13224847969556 . . . . . . . . . . . bmse001328 10 15 . 2 2.9534568988710745 . . . . . . . . . . . bmse001328 10 16 . 1 72.02559957630393 . . . . . . . . . . . bmse001328 10 16 . 2 3.1554571907305076 . . . . . . . . . . . bmse001328 10 17 . 1 71.22652585432779 . . . . . . . . . . . bmse001328 10 17 . 2 3.489289252013991 . . . . . . . . . . . bmse001328 10 18 . 1 71.0449181902423 . . . . . . . . . . . bmse001328 10 18 . 2 3.55095249900266 . . . . . . . . . . . bmse001328 10 19 . 1 73.8053546843417 . . . . . . . . . . . bmse001328 10 19 . 2 3.504173484045739 . . . . . . . . . . . bmse001328 10 20 . 1 69.55573534474131 . . . . . . . . . . . bmse001328 10 20 . 2 3.699794819320137 . . . . . . . . . . . bmse001328 10 21 . 1 69.48309227910711 . . . . . . . . . . . bmse001328 10 21 . 2 3.4829102954289564 . . . . . . . . . . . bmse001328 10 22 . 1 69.41044921347292 . . . . . . . . . . . bmse001328 10 22 . 2 3.4042364975468615 . . . . . . . . . . . bmse001328 10 23 . 1 68.5024108930455 . . . . . . . . . . . bmse001328 10 23 . 2 3.4935418897373474 . . . . . . . . . . . bmse001328 10 24 . 1 68.03023096642322 . . . . . . . . . . . bmse001328 10 24 . 2 3.1724677416239335 . . . . . . . . . . . bmse001328 10 25 . 1 67.99390943360612 . . . . . . . . . . . bmse001328 10 25 . 2 3.6253736591613985 . . . . . . . . . . . bmse001328 10 26 . 1 67.0132280475445 . . . . . . . . . . . bmse001328 10 26 . 2 3.818868675574118 . . . . . . . . . . . bmse001328 10 27 . 1 65.85093899739739 . . . . . . . . . . . bmse001328 10 27 . 2 4.044258474912011 . . . . . . . . . . . bmse001328 10 28 . 1 60.594603569789555 . . . . . . . . . . . bmse001328 10 28 . 2 3.649726673979135 . . . . . . . . . . . bmse001328 10 29 . 1 60.273842915666506 . . . . . . . . . . . bmse001328 10 29 . 2 3.6338410301315656 . . . . . . . . . . . bmse001328 10 30 . 1 60.30300297513224 . . . . . . . . . . . bmse001328 10 30 . 2 3.721212071293199 . . . . . . . . . . . bmse001328 10 31 . 1 60.06972249940639 . . . . . . . . . . . bmse001328 10 31 . 2 3.4928559409843847 . . . . . . . . . . . bmse001328 10 32 . 1 54.61679137931464 . . . . . . . . . . . bmse001328 10 32 . 2 3.461084653289245 . . . . . . . . . . . bmse001328 10 33 . 1 23.01633659208926 . . . . . . . . . . . bmse001328 10 33 . 2 1.8154825904071668 . . . . . . . . . . . bmse001328 10 34 . 1 16.301478760635696 . . . . . . . . . . . bmse001328 10 34 . 2 1.0316082336529522 . . . . . . . . . . . bmse001328 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 bmse001328 _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 . . . . . . bmse001328 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 . . bmse001328 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 . . . bmse001328 2 2 . . . bmse001328 2 3 . . . bmse001328 2 4 . . . bmse001328 2 5 . . . bmse001328 2 6 . . . bmse001328 2 7 . . . bmse001328 2 8 . . . bmse001328 2 9 . . . bmse001328 2 10 . . . bmse001328 2 11 . . . bmse001328 2 12 . . . bmse001328 2 13 . . . bmse001328 2 14 . . . bmse001328 2 15 . . . bmse001328 2 16 . . . bmse001328 2 17 . . . bmse001328 2 18 . . . bmse001328 2 19 . . . bmse001328 2 20 . . . bmse001328 2 21 . . . bmse001328 2 22 . . . bmse001328 2 23 . . . bmse001328 2 24 . . . bmse001328 2 25 . . . bmse001328 2 26 . . . bmse001328 2 27 . . . bmse001328 2 28 . . . bmse001328 2 29 . . . bmse001328 2 30 . . . bmse001328 2 31 . . . bmse001328 2 32 . . . bmse001328 2 33 . . . bmse001328 2 34 . . . bmse001328 2 35 . . . bmse001328 2 36 . . . bmse001328 2 37 . . . bmse001328 2 38 . . . bmse001328 2 39 . . . bmse001328 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 . 7.763692 . 'relative height' bmse001328 2 2 . 7.73887 . 'relative height' bmse001328 2 3 . 6.350794 . 'relative height' bmse001328 2 4 . 4.617422 . 'relative height' bmse001328 2 5 . 7.687744 . 'relative height' bmse001328 2 6 . 7.113552 . 'relative height' bmse001328 2 7 . 7.207954 . 'relative height' bmse001328 2 8 . 3.030416 . 'relative height' bmse001328 2 9 . 6.266685 . 'relative height' bmse001328 2 10 . 4.015554 . 'relative height' bmse001328 2 11 . 6.609658 . 'relative height' bmse001328 2 12 . 7.633204 . 'relative height' bmse001328 2 13 . 8.099129 . 'relative height' bmse001328 2 14 . 8.369597 . 'relative height' bmse001328 2 15 . 8.446151 . 'relative height' bmse001328 2 16 . 15.0 . 'relative height' bmse001328 2 17 . 6.861269 . 'relative height' bmse001328 2 18 . 7.106683 . 'relative height' bmse001328 2 19 . 8.38327 . 'relative height' bmse001328 2 20 . 7.0019 . 'relative height' bmse001328 2 21 . 4.117088 . 'relative height' bmse001328 2 22 . 4.312483 . 'relative height' bmse001328 2 23 . 4.631242 . 'relative height' bmse001328 2 24 . 6.234541 . 'relative height' bmse001328 2 25 . 4.283236 . 'relative height' bmse001328 2 26 . 8.219366 . 'relative height' bmse001328 2 27 . 8.168218 . 'relative height' bmse001328 2 28 . 6.081747 . 'relative height' bmse001328 2 29 . 8.219201 . 'relative height' bmse001328 2 30 . 8.089316 . 'relative height' bmse001328 2 31 . 7.695673 . 'relative height' bmse001328 2 32 . 8.966831 . 'relative height' bmse001328 2 33 . 7.391353 . 'relative height' bmse001328 2 34 . 5.9448 . 'relative height' bmse001328 2 35 . 4.312422 . 'relative height' bmse001328 2 36 . 2.577953 . 'relative height' bmse001328 2 37 . 7.600123 . 'relative height' bmse001328 2 38 . 10.86895 . 'relative height' bmse001328 2 39 . 13.88255 . 'relative height' bmse001328 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 . 1 177.021103 . . . . . . . . . . . bmse001328 2 2 . 1 105.983429 . . . . . . . . . . . bmse001328 2 3 . 1 105.671707 . . . . . . . . . . . bmse001328 2 4 . 1 105.64386 . . . . . . . . . . . bmse001328 2 5 . 1 102.982956 . . . . . . . . . . . bmse001328 2 6 . 1 102.258896 . . . . . . . . . . . bmse001328 2 7 . 1 98.464546 . . . . . . . . . . . bmse001328 2 8 . 1 94.535263 . . . . . . . . . . . bmse001328 2 9 . 1 84.283287 . . . . . . . . . . . bmse001328 2 10 . 1 80.8927 . . . . . . . . . . . bmse001328 2 11 . 1 80.791748 . . . . . . . . . . . bmse001328 2 12 . 1 79.830139 . . . . . . . . . . . bmse001328 2 13 . 1 79.41777 . . . . . . . . . . . bmse001328 2 14 . 1 77.964134 . . . . . . . . . . . bmse001328 2 15 . 1 77.785034 . . . . . . . . . . . bmse001328 2 16 . 1 77.550735 . . . . . . . . . . . bmse001328 2 17 . 1 77.044182 . . . . . . . . . . . bmse001328 2 18 . 1 76.505165 . . . . . . . . . . . bmse001328 2 19 . 1 76.179199 . . . . . . . . . . . bmse001328 2 20 . 1 74.589485 . . . . . . . . . . . bmse001328 2 21 . 1 74.093491 . . . . . . . . . . . bmse001328 2 22 . 1 73.842827 . . . . . . . . . . . bmse001328 2 23 . 1 72.974243 . . . . . . . . . . . bmse001328 2 24 . 1 72.949699 . . . . . . . . . . . bmse001328 2 25 . 1 72.877495 . . . . . . . . . . . bmse001328 2 26 . 1 72.140778 . . . . . . . . . . . bmse001328 2 27 . 1 71.83593 . . . . . . . . . . . bmse001328 2 28 . 1 71.338722 . . . . . . . . . . . bmse001328 2 29 . 1 71.202049 . . . . . . . . . . . bmse001328 2 30 . 1 70.761612 . . . . . . . . . . . bmse001328 2 31 . 1 69.215279 . . . . . . . . . . . bmse001328 2 32 . 1 63.865406 . . . . . . . . . . . bmse001328 2 33 . 1 63.695732 . . . . . . . . . . . bmse001328 2 34 . 1 63.089001 . . . . . . . . . . . bmse001328 2 35 . 1 62.753609 . . . . . . . . . . . bmse001328 2 36 . 1 62.621239 . . . . . . . . . . . bmse001328 2 37 . 1 57.716618 . . . . . . . . . . . bmse001328 2 38 . 1 24.865421 . . . . . . . . . . . bmse001328 2 39 . 1 18.007286 . . . . . . . . . . . bmse001328 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 . . . . 8 177.021103 1 . 1 1 1 BMET001328 C8 . . . bmse001328 2 7 1 . . . . 28 98.464546 1 . 1 1 1 BMET001328 C28 . . . bmse001328 2 31 1 . . . . 7 69.215279 1 . 1 1 1 BMET001328 C7 . . . bmse001328 2 37 1 . . . . 13 57.716618 1 . 1 1 1 BMET001328 C13 . . . bmse001328 2 38 1 . . . . 2 24.865421 1 . 1 1 1 BMET001328 C2 . . . bmse001328 2 39 1 . . . . 1 18.007286 1 . 1 1 1 BMET001328 C1 . . . bmse001328 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 bmse001328 _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 . . . . . . bmse001328 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 . . bmse001328 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 . . . bmse001328 3 2 . . . bmse001328 3 3 . . . bmse001328 3 4 . . . bmse001328 3 5 . . . bmse001328 3 6 . . . bmse001328 3 7 . . . bmse001328 3 8 . . . bmse001328 3 9 . . . bmse001328 3 10 . . . bmse001328 3 11 . . . bmse001328 3 12 . . . bmse001328 3 13 . . . bmse001328 3 14 . . . bmse001328 3 15 . . . bmse001328 3 16 . . . bmse001328 3 17 . . . bmse001328 3 18 . . . bmse001328 3 19 . . . bmse001328 3 20 . . . bmse001328 3 21 . . . bmse001328 3 22 . . . bmse001328 3 23 . . . bmse001328 3 24 . . . bmse001328 3 25 . . . bmse001328 3 26 . . . bmse001328 3 27 . . . bmse001328 3 28 . . . bmse001328 3 29 . . . bmse001328 3 30 . . . bmse001328 3 31 . . . bmse001328 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 . 8.556882 . 'relative height' bmse001328 3 2 . 6.425084 . 'relative height' bmse001328 3 3 . 4.885065 . 'relative height' bmse001328 3 4 . 8.81 . 'relative height' bmse001328 3 5 . 8.223398 . 'relative height' bmse001328 3 6 . 6.867565 . 'relative height' bmse001328 3 7 . 3.501527 . 'relative height' bmse001328 3 8 . 6.450162 . 'relative height' bmse001328 3 9 . 3.844848 . 'relative height' bmse001328 3 10 . 5.964267 . 'relative height' bmse001328 3 11 . 8.174001 . 'relative height' bmse001328 3 12 . 9.22488 . 'relative height' bmse001328 3 13 . 9.05857 . 'relative height' bmse001328 3 14 . 9.481733 . 'relative height' bmse001328 3 15 . 15.0 . 'relative height' bmse001328 3 16 . 6.622134 . 'relative height' bmse001328 3 17 . 6.917355 . 'relative height' bmse001328 3 18 . 9.243983 . 'relative height' bmse001328 3 19 . 9.263833 . 'relative height' bmse001328 3 20 . 4.163797 . 'relative height' bmse001328 3 21 . 4.422712 . 'relative height' bmse001328 3 22 . 4.543321 . 'relative height' bmse001328 3 23 . 6.689716 . 'relative height' bmse001328 3 24 . 4.342807 . 'relative height' bmse001328 3 25 . 8.5598 . 'relative height' bmse001328 3 26 . 9.752824 . 'relative height' bmse001328 3 27 . 7.055897 . 'relative height' bmse001328 3 28 . 8.904216 . 'relative height' bmse001328 3 29 . 9.184262 . 'relative height' bmse001328 3 30 . 9.215403 . 'relative height' bmse001328 3 31 . 8.28099 . 'relative height' bmse001328 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 . 1 105.980606 . . . . . . . . . . . bmse001328 3 2 . 1 105.668121 . . . . . . . . . . . bmse001328 3 3 . 1 105.641785 . . . . . . . . . . . bmse001328 3 4 . 1 102.979591 . . . . . . . . . . . bmse001328 3 5 . 1 102.256416 . . . . . . . . . . . bmse001328 3 6 . 1 98.461182 . . . . . . . . . . . bmse001328 3 7 . 1 94.532539 . . . . . . . . . . . bmse001328 3 8 . 1 84.27961 . . . . . . . . . . . bmse001328 3 9 . 1 80.885071 . . . . . . . . . . . bmse001328 3 10 . 1 80.783501 . . . . . . . . . . . bmse001328 3 11 . 1 79.824142 . . . . . . . . . . . bmse001328 3 12 . 1 79.415306 . . . . . . . . . . . bmse001328 3 13 . 1 77.960121 . . . . . . . . . . . bmse001328 3 14 . 1 77.780754 . . . . . . . . . . . bmse001328 3 15 . 1 77.546898 . . . . . . . . . . . bmse001328 3 16 . 1 77.04039 . . . . . . . . . . . bmse001328 3 17 . 1 76.501831 . . . . . . . . . . . bmse001328 3 18 . 1 76.174751 . . . . . . . . . . . bmse001328 3 19 . 1 74.585815 . . . . . . . . . . . bmse001328 3 20 . 1 74.091171 . . . . . . . . . . . bmse001328 3 21 . 1 73.838928 . . . . . . . . . . . bmse001328 3 22 . 1 72.970383 . . . . . . . . . . . bmse001328 3 23 . 1 72.947815 . . . . . . . . . . . bmse001328 3 24 . 1 72.874725 . . . . . . . . . . . bmse001328 3 25 . 1 72.135841 . . . . . . . . . . . bmse001328 3 26 . 1 71.831558 . . . . . . . . . . . bmse001328 3 27 . 1 71.337204 . . . . . . . . . . . bmse001328 3 28 . 1 71.198921 . . . . . . . . . . . bmse001328 3 29 . 1 70.758499 . . . . . . . . . . . bmse001328 3 30 . 1 69.21286 . . . . . . . . . . . bmse001328 3 31 . 1 57.714073 . . . . . . . . . . . bmse001328 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 bmse001328 _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 . . . . . . bmse001328 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 . . bmse001328 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 . . . bmse001328 4 2 . . . bmse001328 4 3 . . . bmse001328 4 4 . . . bmse001328 4 5 . . . bmse001328 4 6 . . . bmse001328 4 7 . . . bmse001328 4 8 . . . bmse001328 4 9 . . . bmse001328 4 10 . . . bmse001328 4 11 . . . bmse001328 4 12 . . . bmse001328 4 13 . . . bmse001328 4 14 . . . bmse001328 4 15 . . . bmse001328 4 16 . . . bmse001328 4 17 . . . bmse001328 4 18 . . . bmse001328 4 19 . . . bmse001328 4 20 . . . bmse001328 4 21 . . . bmse001328 4 22 . . . bmse001328 4 23 . . . bmse001328 4 24 . . . bmse001328 4 25 . . . bmse001328 4 26 . . . bmse001328 4 27 . . . bmse001328 4 28 . . . bmse001328 4 29 . . . bmse001328 4 30 . . . bmse001328 4 31 . . . bmse001328 4 32 . . . bmse001328 4 33 . . . bmse001328 4 34 . . . bmse001328 4 35 . . . bmse001328 4 36 . . . bmse001328 4 37 . . . bmse001328 4 38 . . . bmse001328 4 39 . . . bmse001328 4 40 . . . bmse001328 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 . 7.415926 . 'relative height' bmse001328 4 2 . 5.252962 . 'relative height' bmse001328 4 3 . 3.917763 . 'relative height' bmse001328 4 4 . 7.361672 . 'relative height' bmse001328 4 5 . 6.879915 . 'relative height' bmse001328 4 6 . 5.984655 . 'relative height' bmse001328 4 7 . 3.035933 . 'relative height' bmse001328 4 8 . 5.52972 . 'relative height' bmse001328 4 9 . 3.859699 . 'relative height' bmse001328 4 10 . 3.684267 . 'relative height' bmse001328 4 11 . 5.866579 . 'relative height' bmse001328 4 12 . 6.630908 . 'relative height' bmse001328 4 13 . 8.073672 . 'relative height' bmse001328 4 14 . 7.666406 . 'relative height' bmse001328 4 15 . 7.888765 . 'relative height' bmse001328 4 16 . 12.50747 . 'relative height' bmse001328 4 17 . 6.576225 . 'relative height' bmse001328 4 18 . 5.58102 . 'relative height' bmse001328 4 19 . 7.944518 . 'relative height' bmse001328 4 20 . 7.81523 . 'relative height' bmse001328 4 21 . 4.08574 . 'relative height' bmse001328 4 22 . 4.47749 . 'relative height' bmse001328 4 23 . 3.625538 . 'relative height' bmse001328 4 24 . 5.464433 . 'relative height' bmse001328 4 25 . 3.551548 . 'relative height' bmse001328 4 26 . 7.160222 . 'relative height' bmse001328 4 27 . 8.429187 . 'relative height' bmse001328 4 28 . 3.880835 . 'relative height' bmse001328 4 29 . 5.87155 . 'relative height' bmse001328 4 30 . 7.426324 . 'relative height' bmse001328 4 31 . 8.116172 . 'relative height' bmse001328 4 32 . 8.347412 . 'relative height' bmse001328 4 33 . -10.28624 . 'relative height' bmse001328 4 34 . -7.489548 . 'relative height' bmse001328 4 35 . -7.500695 . 'relative height' bmse001328 4 36 . -5.062517 . 'relative height' bmse001328 4 37 . -3.969441 . 'relative height' bmse001328 4 38 . 6.974812 . 'relative height' bmse001328 4 39 . 15.0 . 'relative height' bmse001328 4 40 . 14.60021 . 'relative height' bmse001328 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 . 1 105.977921 . . . . . . . . . . . bmse001328 4 2 . 1 105.665886 . . . . . . . . . . . bmse001328 4 3 . 1 105.638344 . . . . . . . . . . . bmse001328 4 4 . 1 102.976822 . . . . . . . . . . . bmse001328 4 5 . 1 102.252968 . . . . . . . . . . . bmse001328 4 6 . 1 98.457397 . . . . . . . . . . . bmse001328 4 7 . 1 94.530182 . . . . . . . . . . . bmse001328 4 8 . 1 84.277191 . . . . . . . . . . . bmse001328 4 9 . 1 84.25766 . . . . . . . . . . . bmse001328 4 10 . 1 80.881523 . . . . . . . . . . . bmse001328 4 11 . 1 80.780151 . . . . . . . . . . . bmse001328 4 12 . 1 79.820618 . . . . . . . . . . . bmse001328 4 13 . 1 79.412605 . . . . . . . . . . . bmse001328 4 14 . 1 77.956589 . . . . . . . . . . . bmse001328 4 15 . 1 77.777786 . . . . . . . . . . . bmse001328 4 16 . 1 77.543732 . . . . . . . . . . . bmse001328 4 17 . 1 77.036926 . . . . . . . . . . . bmse001328 4 18 . 1 76.49868 . . . . . . . . . . . bmse001328 4 19 . 1 76.171173 . . . . . . . . . . . bmse001328 4 20 . 1 74.582031 . . . . . . . . . . . bmse001328 4 21 . 1 74.088097 . . . . . . . . . . . bmse001328 4 22 . 1 73.83548 . . . . . . . . . . . bmse001328 4 23 . 1 72.968445 . . . . . . . . . . . bmse001328 4 24 . 1 72.944672 . . . . . . . . . . . bmse001328 4 25 . 1 72.871353 . . . . . . . . . . . bmse001328 4 26 . 1 72.13221 . . . . . . . . . . . bmse001328 4 27 . 1 71.827919 . . . . . . . . . . . bmse001328 4 28 . 1 71.354652 . . . . . . . . . . . bmse001328 4 29 . 1 71.333755 . . . . . . . . . . . bmse001328 4 30 . 1 71.1959 . . . . . . . . . . . bmse001328 4 31 . 1 70.755615 . . . . . . . . . . . bmse001328 4 32 . 1 69.209824 . . . . . . . . . . . bmse001328 4 33 . 1 63.861012 . . . . . . . . . . . bmse001328 4 34 . 1 63.68858 . . . . . . . . . . . bmse001328 4 35 . 1 63.080463 . . . . . . . . . . . bmse001328 4 36 . 1 62.744175 . . . . . . . . . . . bmse001328 4 37 . 1 62.612843 . . . . . . . . . . . bmse001328 4 38 . 1 57.710838 . . . . . . . . . . . bmse001328 4 39 . 1 24.860489 . . . . . . . . . . . bmse001328 4 40 . 1 18.002171 . . . . . . . . . . . bmse001328 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 bmse001328 _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 . . . . . . bmse001328 5 2 . . H 1 'Full H' . . 12.99 ppm . . . . . . bmse001328 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 . . bmse001328 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 . . . bmse001328 5 2 . . . bmse001328 5 3 . . . bmse001328 5 4 . . . bmse001328 5 5 . . . bmse001328 5 6 . . . bmse001328 5 7 . . . bmse001328 5 8 . . . bmse001328 5 9 . . . bmse001328 5 10 . . . bmse001328 5 11 . . . bmse001328 5 12 . . . bmse001328 5 13 . . . bmse001328 5 14 . . . bmse001328 5 15 . . . bmse001328 5 16 . . . bmse001328 5 17 . . . bmse001328 5 18 . . . bmse001328 5 19 . . . bmse001328 5 20 . . . bmse001328 5 21 . . . bmse001328 5 22 . . . bmse001328 5 23 . . . bmse001328 5 24 . . . bmse001328 5 25 . . . bmse001328 5 26 . . . bmse001328 5 27 . . . bmse001328 5 28 . . . bmse001328 5 29 . . . bmse001328 5 30 . . . bmse001328 5 31 . . . bmse001328 5 32 . . . bmse001328 5 33 . . . bmse001328 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 . 109900.8896484375 . 'relative height' bmse001328 5 2 . 127498.978515625 . 'relative height' bmse001328 5 3 . 116856.7353515625 . 'relative height' bmse001328 5 4 . 144951.01953125 . 'relative height' bmse001328 5 5 . 57133.5400390625 . 'relative height' bmse001328 5 6 . 90922.8359375 . 'relative height' bmse001328 5 7 . 108510.154296875 . 'relative height' bmse001328 5 8 . 87144.564453125 . 'relative height' bmse001328 5 9 . 97741.31640625 . 'relative height' bmse001328 5 10 . 107046.298828125 . 'relative height' bmse001328 5 11 . 128234.1318359375 . 'relative height' bmse001328 5 12 . 157197.412109375 . 'relative height' bmse001328 5 13 . 84749.8564453125 . 'relative height' bmse001328 5 14 . 79823.490234375 . 'relative height' bmse001328 5 15 . 109598.52734375 . 'relative height' bmse001328 5 16 . 167681.2392578125 . 'relative height' bmse001328 5 17 . 38428.267578125 . 'relative height' bmse001328 5 18 . 42583.01171875 . 'relative height' bmse001328 5 19 . 96676.10546875 . 'relative height' bmse001328 5 20 . 47986.5654296875 . 'relative height' bmse001328 5 21 . 91729.6015625 . 'relative height' bmse001328 5 22 . 169792.333984375 . 'relative height' bmse001328 5 23 . 124165.7900390625 . 'relative height' bmse001328 5 24 . 81471.3349609375 . 'relative height' bmse001328 5 25 . 93870.205078125 . 'relative height' bmse001328 5 26 . 100661.0146484375 . 'relative height' bmse001328 5 27 . 247066.8037109375 . 'relative height' bmse001328 5 28 . 147641.1513671875 . 'relative height' bmse001328 5 29 . 91140.65234375 . 'relative height' bmse001328 5 30 . 57964.3271484375 . 'relative height' bmse001328 5 31 . 79416.12890625 . 'relative height' bmse001328 5 32 . 335111.357421875 . 'relative height' bmse001328 5 33 . 240322.6435546875 . 'relative height' bmse001328 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 . 1 106.0246253589785 . . . . . . . . . . . bmse001328 5 1 . 2 4.617914476302029 . . . . . . . . . . . bmse001328 5 2 . 1 105.68329859725945 . . . . . . . . . . . bmse001328 5 2 . 2 4.418842267548268 . . . . . . . . . . . bmse001328 5 3 . 1 103.08068203915174 . . . . . . . . . . . bmse001328 5 3 . 2 4.634737479858685 . . . . . . . . . . . bmse001328 5 4 . 1 102.31269682528388 . . . . . . . . . . . bmse001328 5 4 . 2 5.175877427597781 . . . . . . . . . . . bmse001328 5 5 . 1 94.67551053182024 . . . . . . . . . . . bmse001328 5 5 . 2 5.215131102563311 . . . . . . . . . . . bmse001328 5 6 . 1 98.51543660115951 . . . . . . . . . . . bmse001328 5 6 . 2 4.648756649489231 . . . . . . . . . . . bmse001328 5 7 . 1 84.30303677852642 . . . . . . . . . . . bmse001328 5 7 . 2 3.721246860589349 . . . . . . . . . . . bmse001328 5 8 . 1 80.944087656882 . . . . . . . . . . . bmse001328 5 8 . 2 3.6411339034184267 . . . . . . . . . . . bmse001328 5 9 . 1 79.8244379496672 . . . . . . . . . . . bmse001328 5 9 . 2 3.981613971394847 . . . . . . . . . . . bmse001328 5 10 . 1 79.42926746476786 . . . . . . . . . . . bmse001328 5 10 . 2 3.5770435376816887 . . . . . . . . . . . bmse001328 5 11 . 1 77.98030902013693 . . . . . . . . . . . bmse001328 5 11 . 2 3.496930580510766 . . . . . . . . . . . bmse001328 5 12 . 1 77.71686203020404 . . . . . . . . . . . bmse001328 5 12 . 2 3.693207325579526 . . . . . . . . . . . bmse001328 5 13 . 1 77.25582979782148 . . . . . . . . . . . bmse001328 5 13 . 2 3.6211056641256962 . . . . . . . . . . . bmse001328 5 14 . 1 76.53135057550601 . . . . . . . . . . . bmse001328 5 14 . 2 3.2766199482907292 . . . . . . . . . . . bmse001328 5 15 . 1 76.2020418380899 . . . . . . . . . . . bmse001328 5 15 . 2 3.8334050006286406 . . . . . . . . . . . bmse001328 5 16 . 1 74.68722164597575 . . . . . . . . . . . bmse001328 5 16 . 2 3.717241212730803 . . . . . . . . . . . bmse001328 5 17 . 1 74.22618941359318 . . . . . . . . . . . bmse001328 5 17 . 2 3.81337676133591 . . . . . . . . . . . bmse001328 5 18 . 1 73.89688067617706 . . . . . . . . . . . bmse001328 5 18 . 2 3.5690322419645963 . . . . . . . . . . . bmse001328 5 19 . 1 72.97481621141193 . . . . . . . . . . . bmse001328 5 19 . 2 3.5449983548133197 . . . . . . . . . . . bmse001328 5 20 . 1 72.97481621141193 . . . . . . . . . . . bmse001328 5 20 . 2 3.933546197092294 . . . . . . . . . . . bmse001328 5 21 . 1 71.98688999916358 . . . . . . . . . . . bmse001328 5 21 . 2 3.645139551276973 . . . . . . . . . . . bmse001328 5 22 . 1 71.92102825168035 . . . . . . . . . . . bmse001328 5 22 . 2 3.869455831355556 . . . . . . . . . . . bmse001328 5 23 . 1 71.32827252433134 . . . . . . . . . . . bmse001328 5 23 . 2 4.1338285900196 . . . . . . . . . . . bmse001328 5 24 . 1 71.26241077684811 . . . . . . . . . . . bmse001328 5 24 . 2 3.516958819803497 . . . . . . . . . . . bmse001328 5 25 . 1 70.80137854446555 . . . . . . . . . . . bmse001328 5 25 . 2 3.757297691316264 . . . . . . . . . . . bmse001328 5 26 . 1 69.28655835235139 . . . . . . . . . . . bmse001328 5 26 . 2 4.286043208644353 . . . . . . . . . . . bmse001328 5 27 . 1 63.95175680621028 . . . . . . . . . . . bmse001328 5 27 . 2 3.7372694520235337 . . . . . . . . . . . bmse001328 5 28 . 1 63.09555408892837 . . . . . . . . . . . bmse001328 5 28 . 2 3.785337226326087 . . . . . . . . . . . bmse001328 5 29 . 1 62.83210709899547 . . . . . . . . . . . bmse001328 5 29 . 2 3.9295405492337476 . . . . . . . . . . . bmse001328 5 30 . 1 62.76624535151225 . . . . . . . . . . . bmse001328 5 30 . 2 3.8334050006286406 . . . . . . . . . . . bmse001328 5 31 . 1 57.82661429027046 . . . . . . . . . . . bmse001328 5 31 . 2 3.805365465618818 . . . . . . . . . . . bmse001328 5 32 . 1 24.901773685832623 . . . . . . . . . . . bmse001328 5 32 . 2 2.042880407858523 . . . . . . . . . . . bmse001328 5 33 . 1 18.117510933629404 . . . . . . . . . . . bmse001328 5 33 . 2 1.2257282447151139 . . . . . . . . . . . bmse001328 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 bmse001328 _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 . . . . . . bmse001328 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 . . bmse001328 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 . . . bmse001328 6 2 . . . bmse001328 6 3 . . . bmse001328 6 4 . . . bmse001328 6 5 . . . bmse001328 6 6 . . . bmse001328 6 7 . . . bmse001328 6 8 . . . bmse001328 6 9 . . . bmse001328 6 10 . . . bmse001328 6 11 . . . bmse001328 6 12 . . . bmse001328 6 13 . . . bmse001328 6 14 . . . bmse001328 6 15 . . . bmse001328 6 16 . . . bmse001328 6 17 . . . bmse001328 6 18 . . . bmse001328 6 19 . . . bmse001328 6 20 . . . bmse001328 6 21 . . . bmse001328 6 22 . . . bmse001328 6 23 . . . bmse001328 6 24 . . . bmse001328 6 25 . . . bmse001328 6 26 . . . bmse001328 6 27 . . . bmse001328 6 28 . . . bmse001328 6 29 . . . bmse001328 6 30 . . . bmse001328 6 31 . . . bmse001328 6 32 . . . bmse001328 6 33 . . . bmse001328 6 34 . . . bmse001328 6 35 . . . bmse001328 6 36 . . . bmse001328 6 37 . . . bmse001328 6 38 . . . bmse001328 6 39 . . . bmse001328 6 40 . . . bmse001328 6 41 . . . bmse001328 6 42 . . . bmse001328 6 43 . . . bmse001328 6 44 . . . bmse001328 6 45 . . . bmse001328 6 46 . . . bmse001328 6 47 . . . bmse001328 6 48 . . . bmse001328 6 49 . . . bmse001328 6 50 . . . bmse001328 6 51 . . . bmse001328 6 52 . . . bmse001328 6 53 . . . bmse001328 6 54 . . . bmse001328 6 55 . . . bmse001328 6 56 . . . bmse001328 6 57 . . . bmse001328 6 58 . . . bmse001328 6 59 . . . bmse001328 6 60 . . . bmse001328 6 61 . . . bmse001328 6 62 . . . bmse001328 6 63 . . . bmse001328 6 64 . . . bmse001328 6 65 . . . bmse001328 6 66 . . . bmse001328 6 67 . . . bmse001328 6 68 . . . bmse001328 6 69 . . . bmse001328 6 70 . . . bmse001328 6 71 . . . bmse001328 6 72 . . . bmse001328 6 73 . . . bmse001328 6 74 . . . bmse001328 6 75 . . . bmse001328 6 76 . . . bmse001328 6 77 . . . bmse001328 6 78 . . . bmse001328 6 79 . . . bmse001328 6 80 . . . bmse001328 6 81 . . . bmse001328 6 82 . . . bmse001328 6 83 . . . bmse001328 6 84 . . . bmse001328 6 85 . . . bmse001328 6 86 . . . bmse001328 6 87 . . . bmse001328 6 88 . . . bmse001328 6 89 . . . bmse001328 6 90 . . . bmse001328 6 91 . . . bmse001328 6 92 . . . bmse001328 6 93 . . . bmse001328 6 94 . . . bmse001328 6 95 . . . bmse001328 6 96 . . . bmse001328 6 97 . . . bmse001328 6 98 . . . bmse001328 6 99 . . . bmse001328 6 100 . . . bmse001328 6 101 . . . bmse001328 6 102 . . . bmse001328 6 103 . . . bmse001328 6 104 . . . bmse001328 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 . 0.08603572 . 'relative height' bmse001328 6 2 . 0.09647708 . 'relative height' bmse001328 6 3 . 0.1113369 . 'relative height' bmse001328 6 4 . 0.0861218 . 'relative height' bmse001328 6 5 . 0.1085612 . 'relative height' bmse001328 6 6 . 0.1116124 . 'relative height' bmse001328 6 7 . 0.07838183 . 'relative height' bmse001328 6 8 . 0.07891399 . 'relative height' bmse001328 6 9 . 0.1230144 . 'relative height' bmse001328 6 10 . 0.1262447 . 'relative height' bmse001328 6 11 . 0.1969515 . 'relative height' bmse001328 6 12 . 0.1981021 . 'relative height' bmse001328 6 13 . 0.118742 . 'relative height' bmse001328 6 14 . 0.1320779 . 'relative height' bmse001328 6 15 . 0.0783294 . 'relative height' bmse001328 6 16 . 0.05540861 . 'relative height' bmse001328 6 17 . 0.04003847 . 'relative height' bmse001328 6 18 . 0.05041535 . 'relative height' bmse001328 6 19 . 0.09377637 . 'relative height' bmse001328 6 20 . 0.08428462 . 'relative height' bmse001328 6 21 . 0.09993898 . 'relative height' bmse001328 6 22 . 0.05681799 . 'relative height' bmse001328 6 23 . 0.161307 . 'relative height' bmse001328 6 24 . 0.1008822 . 'relative height' bmse001328 6 25 . 0.05422702 . 'relative height' bmse001328 6 26 . 0.2279952 . 'relative height' bmse001328 6 27 . 0.2416455 . 'relative height' bmse001328 6 28 . 0.1626343 . 'relative height' bmse001328 6 29 . 0.1382401 . 'relative height' bmse001328 6 30 . 0.1664975 . 'relative height' bmse001328 6 31 . 0.1128199 . 'relative height' bmse001328 6 32 . 0.07934546 . 'relative height' bmse001328 6 33 . 0.1026516 . 'relative height' bmse001328 6 34 . 0.1163314 . 'relative height' bmse001328 6 35 . 0.2786384 . 'relative height' bmse001328 6 36 . 0.2441233 . 'relative height' bmse001328 6 37 . 0.1285529 . 'relative height' bmse001328 6 38 . 0.1544886 . 'relative height' bmse001328 6 39 . 0.05007989 . 'relative height' bmse001328 6 40 . 0.1379831 . 'relative height' bmse001328 6 41 . 0.1414689 . 'relative height' bmse001328 6 42 . 0.05712994 . 'relative height' bmse001328 6 43 . 0.1155497 . 'relative height' bmse001328 6 44 . 0.1738038 . 'relative height' bmse001328 6 45 . 0.1391615 . 'relative height' bmse001328 6 46 . 0.06163789 . 'relative height' bmse001328 6 47 . 0.09988487 . 'relative height' bmse001328 6 48 . 0.07121372 . 'relative height' bmse001328 6 49 . 0.05267485 . 'relative height' bmse001328 6 50 . 0.05961054 . 'relative height' bmse001328 6 51 . 0.09384082 . 'relative height' bmse001328 6 52 . 0.1107279 . 'relative height' bmse001328 6 53 . 0.1049575 . 'relative height' bmse001328 6 54 . 0.08941466 . 'relative height' bmse001328 6 55 . 0.06548957 . 'relative height' bmse001328 6 56 . 0.0784415 . 'relative height' bmse001328 6 57 . 0.1029305 . 'relative height' bmse001328 6 58 . 0.3207094 . 'relative height' bmse001328 6 59 . 0.3011789 . 'relative height' bmse001328 6 60 . 0.06822596 . 'relative height' bmse001328 6 61 . 0.07930109 . 'relative height' bmse001328 6 62 . 0.1166416 . 'relative height' bmse001328 6 63 . 0.1300226 . 'relative height' bmse001328 6 64 . 0.1065142 . 'relative height' bmse001328 6 65 . 0.2001415 . 'relative height' bmse001328 6 66 . 0.3533115 . 'relative height' bmse001328 6 67 . 1.046841 . 'relative height' bmse001328 6 68 . 0.7883701 . 'relative height' bmse001328 6 69 . 0.2965548 . 'relative height' bmse001328 6 70 . 0.2228923 . 'relative height' bmse001328 6 71 . 0.2635508 . 'relative height' bmse001328 6 72 . 0.2269325 . 'relative height' bmse001328 6 73 . 0.3246278 . 'relative height' bmse001328 6 74 . 0.2328326 . 'relative height' bmse001328 6 75 . 0.7271632 . 'relative height' bmse001328 6 76 . 0.2609076 . 'relative height' bmse001328 6 77 . 0.3914148 . 'relative height' bmse001328 6 78 . 0.2227266 . 'relative height' bmse001328 6 79 . 0.2217402 . 'relative height' bmse001328 6 80 . 0.09136372 . 'relative height' bmse001328 6 81 . 0.0887203 . 'relative height' bmse001328 6 82 . 0.169001 . 'relative height' bmse001328 6 83 . 0.1691845 . 'relative height' bmse001328 6 84 . 0.1581949 . 'relative height' bmse001328 6 85 . 0.1578668 . 'relative height' bmse001328 6 86 . 0.1508869 . 'relative height' bmse001328 6 87 . 0.0760811 . 'relative height' bmse001328 6 88 . 0.02864612 . 'relative height' bmse001328 6 89 . 0.05900886 . 'relative height' bmse001328 6 90 . 0.06218831 . 'relative height' bmse001328 6 91 . 0.03332359 . 'relative height' bmse001328 6 92 . 0.1120131 . 'relative height' bmse001328 6 93 . 0.2593606 . 'relative height' bmse001328 6 94 . 0.3713269 . 'relative height' bmse001328 6 95 . 0.2850515 . 'relative height' bmse001328 6 96 . 0.1563476 . 'relative height' bmse001328 6 97 . 0.02208773 . 'relative height' bmse001328 6 98 . 1.127347 . 'relative height' bmse001328 6 99 . 1.27139 . 'relative height' bmse001328 6 100 . 0.1288662 . 'relative height' bmse001328 6 101 . 0.1286445 . 'relative height' bmse001328 6 102 . 0.1229752 . 'relative height' bmse001328 6 103 . 0.710393 . 'relative height' bmse001328 6 104 . 0.7425954 . 'relative height' bmse001328 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 7.749409 . . . . . . . . . . . bmse001328 6 2 . 1 7.738185 . . . . . . . . . . . bmse001328 6 3 . 1 7.732791 . . . . . . . . . . . bmse001328 6 4 . 1 7.721973 . . . . . . . . . . . bmse001328 6 5 . 1 6.702428 . . . . . . . . . . . bmse001328 6 6 . 1 6.68949 . . . . . . . . . . . bmse001328 6 7 . 1 6.362494 . . . . . . . . . . . bmse001328 6 8 . 1 6.353299 . . . . . . . . . . . bmse001328 6 9 . 1 5.020106 . . . . . . . . . . . bmse001328 6 10 . 1 5.010329 . . . . . . . . . . . bmse001328 6 11 . 1 4.988287 . . . . . . . . . . . bmse001328 6 12 . 1 4.982449 . . . . . . . . . . . bmse001328 6 13 . 1 4.916384 . . . . . . . . . . . bmse001328 6 14 . 1 4.907173 . . . . . . . . . . . bmse001328 6 15 . 1 4.895046 . . . . . . . . . . . bmse001328 6 16 . 1 4.886948 . . . . . . . . . . . bmse001328 6 17 . 1 4.606426 . . . . . . . . . . . bmse001328 6 18 . 1 4.594171 . . . . . . . . . . . bmse001328 6 19 . 1 4.583951 . . . . . . . . . . . bmse001328 6 20 . 1 4.578452 . . . . . . . . . . . bmse001328 6 21 . 1 4.5664 . . . . . . . . . . . bmse001328 6 22 . 1 4.553893 . . . . . . . . . . . bmse001328 6 23 . 1 4.529985 . . . . . . . . . . . bmse001328 6 24 . 1 4.519046 . . . . . . . . . . . bmse001328 6 25 . 1 4.506818 . . . . . . . . . . . bmse001328 6 26 . 1 4.442536 . . . . . . . . . . . bmse001328 6 27 . 1 4.429847 . . . . . . . . . . . bmse001328 6 28 . 1 4.422731 . . . . . . . . . . . bmse001328 6 29 . 1 4.350464 . . . . . . . . . . . bmse001328 6 30 . 1 4.340397 . . . . . . . . . . . bmse001328 6 31 . 1 4.330744 . . . . . . . . . . . bmse001328 6 32 . 1 4.315996 . . . . . . . . . . . bmse001328 6 33 . 1 4.272671 . . . . . . . . . . . bmse001328 6 34 . 1 4.257633 . . . . . . . . . . . bmse001328 6 35 . 1 4.246591 . . . . . . . . . . . bmse001328 6 36 . 1 4.237861 . . . . . . . . . . . bmse001328 6 37 . 1 4.230412 . . . . . . . . . . . bmse001328 6 38 . 1 4.142927 . . . . . . . . . . . bmse001328 6 39 . 1 4.076 . . . . . . . . . . . bmse001328 6 40 . 1 4.063741 . . . . . . . . . . . bmse001328 6 41 . 1 4.050793 . . . . . . . . . . . bmse001328 6 42 . 1 4.037824 . . . . . . . . . . . bmse001328 6 43 . 1 3.841003 . . . . . . . . . . . bmse001328 6 44 . 1 3.833842 . . . . . . . . . . . bmse001328 6 45 . 1 3.827126 . . . . . . . . . . . bmse001328 6 46 . 1 3.808133 . . . . . . . . . . . bmse001328 6 47 . 1 3.790424 . . . . . . . . . . . bmse001328 6 48 . 1 3.771248 . . . . . . . . . . . bmse001328 6 49 . 1 3.746792 . . . . . . . . . . . bmse001328 6 50 . 1 3.735683 . . . . . . . . . . . bmse001328 6 51 . 1 3.725904 . . . . . . . . . . . bmse001328 6 52 . 1 3.719505 . . . . . . . . . . . bmse001328 6 53 . 1 3.713441 . . . . . . . . . . . bmse001328 6 54 . 1 3.700002 . . . . . . . . . . . bmse001328 6 55 . 1 3.693279 . . . . . . . . . . . bmse001328 6 56 . 1 3.674905 . . . . . . . . . . . bmse001328 6 57 . 1 3.663111 . . . . . . . . . . . bmse001328 6 58 . 1 3.638849 . . . . . . . . . . . bmse001328 6 59 . 1 3.634301 . . . . . . . . . . . bmse001328 6 60 . 1 3.600997 . . . . . . . . . . . bmse001328 6 61 . 1 3.592143 . . . . . . . . . . . bmse001328 6 62 . 1 3.57809 . . . . . . . . . . . bmse001328 6 63 . 1 3.557511 . . . . . . . . . . . bmse001328 6 64 . 1 3.546139 . . . . . . . . . . . bmse001328 6 65 . 1 3.535501 . . . . . . . . . . . bmse001328 6 66 . 1 3.524678 . . . . . . . . . . . bmse001328 6 67 . 1 3.494462 . . . . . . . . . . . bmse001328 6 68 . 1 3.483086 . . . . . . . . . . . bmse001328 6 69 . 1 3.445997 . . . . . . . . . . . bmse001328 6 70 . 1 3.440497 . . . . . . . . . . . bmse001328 6 71 . 1 3.431435 . . . . . . . . . . . bmse001328 6 72 . 1 3.426377 . . . . . . . . . . . bmse001328 6 73 . 1 3.41956 . . . . . . . . . . . bmse001328 6 74 . 1 3.406979 . . . . . . . . . . . bmse001328 6 75 . 1 3.355887 . . . . . . . . . . . bmse001328 6 76 . 1 3.296436 . . . . . . . . . . . bmse001328 6 77 . 1 3.277544 . . . . . . . . . . . bmse001328 6 78 . 1 3.265735 . . . . . . . . . . . bmse001328 6 79 . 1 3.261363 . . . . . . . . . . . bmse001328 6 80 . 1 3.209042 . . . . . . . . . . . bmse001328 6 81 . 1 3.205498 . . . . . . . . . . . bmse001328 6 82 . 1 3.186113 . . . . . . . . . . . bmse001328 6 83 . 1 3.169595 . . . . . . . . . . . bmse001328 6 84 . 1 3.157972 . . . . . . . . . . . bmse001328 6 85 . 1 3.153943 . . . . . . . . . . . bmse001328 6 86 . 1 3.14632 . . . . . . . . . . . bmse001328 6 87 . 1 3.129646 . . . . . . . . . . . bmse001328 6 88 . 1 2.971654 . . . . . . . . . . . bmse001328 6 89 . 1 2.955496 . . . . . . . . . . . bmse001328 6 90 . 1 2.945455 . . . . . . . . . . . bmse001328 6 91 . 1 2.929263 . . . . . . . . . . . bmse001328 6 92 . 1 2.512792 . . . . . . . . . . . bmse001328 6 93 . 1 2.509238 . . . . . . . . . . . bmse001328 6 94 . 1 2.505667 . . . . . . . . . . . bmse001328 6 95 . 1 2.502064 . . . . . . . . . . . bmse001328 6 96 . 1 2.498577 . . . . . . . . . . . bmse001328 6 97 . 1 1.843576 . . . . . . . . . . . bmse001328 6 98 . 1 1.819112 . . . . . . . . . . . bmse001328 6 99 . 1 1.816933 . . . . . . . . . . . bmse001328 6 100 . 1 1.756134 . . . . . . . . . . . bmse001328 6 101 . 1 1.75544 . . . . . . . . . . . bmse001328 6 102 . 1 1.233531 . . . . . . . . . . . bmse001328 6 103 . 1 1.038261 . . . . . . . . . . . bmse001328 6 104 . 1 1.025395 . . . . . . . . . . . bmse001328 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 bmse001328 _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 . . . . . . bmse001328 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 . . bmse001328 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 . . . bmse001328 7 2 . . . bmse001328 7 3 . . . bmse001328 7 4 . . . bmse001328 7 5 . . . bmse001328 7 6 . . . bmse001328 7 7 . . . bmse001328 7 8 . . . bmse001328 7 9 . . . bmse001328 7 10 . . . bmse001328 7 11 . . . bmse001328 7 12 . . . bmse001328 7 13 . . . bmse001328 7 14 . . . bmse001328 7 15 . . . bmse001328 7 16 . . . bmse001328 7 17 . . . bmse001328 7 18 . . . bmse001328 7 19 . . . bmse001328 7 20 . . . bmse001328 7 21 . . . bmse001328 7 22 . . . bmse001328 7 23 . . . bmse001328 7 24 . . . bmse001328 7 25 . . . bmse001328 7 26 . . . bmse001328 7 27 . . . bmse001328 7 28 . . . bmse001328 7 29 . . . bmse001328 7 30 . . . bmse001328 7 31 . . . bmse001328 7 32 . . . bmse001328 7 33 . . . bmse001328 7 34 . . . bmse001328 7 35 . . . bmse001328 7 36 . . . bmse001328 7 37 . . . bmse001328 7 38 . . . bmse001328 7 39 . . . bmse001328 7 40 . . . bmse001328 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 . 0.08681263 . 'relative height' bmse001328 7 2 . 0.06358135 . 'relative height' bmse001328 7 3 . 0.06398496 . 'relative height' bmse001328 7 4 . 0.07465711 . 'relative height' bmse001328 7 5 . 0.102578 . 'relative height' bmse001328 7 6 . 0.1168704 . 'relative height' bmse001328 7 7 . 0.1185627 . 'relative height' bmse001328 7 8 . 0.08961504 . 'relative height' bmse001328 7 9 . 0.05181267 . 'relative height' bmse001328 7 10 . 0.06529843 . 'relative height' bmse001328 7 11 . 0.05126254 . 'relative height' bmse001328 7 12 . 0.06112893 . 'relative height' bmse001328 7 13 . 0.07673761 . 'relative height' bmse001328 7 14 . 0.1047507 . 'relative height' bmse001328 7 15 . 0.1150537 . 'relative height' bmse001328 7 16 . 0.1096082 . 'relative height' bmse001328 7 17 . 0.1201637 . 'relative height' bmse001328 7 18 . 0.09242934 . 'relative height' bmse001328 7 19 . 0.0840434 . 'relative height' bmse001328 7 20 . 0.08885578 . 'relative height' bmse001328 7 21 . 0.08160646 . 'relative height' bmse001328 7 22 . 0.1177731 . 'relative height' bmse001328 7 23 . 0.06691606 . 'relative height' bmse001328 7 24 . 0.1215046 . 'relative height' bmse001328 7 25 . 0.0719663 . 'relative height' bmse001328 7 26 . 0.07429399 . 'relative height' bmse001328 7 27 . 0.06951272 . 'relative height' bmse001328 7 28 . 0.1731537 . 'relative height' bmse001328 7 29 . 0.1174423 . 'relative height' bmse001328 7 30 . 0.2053227 . 'relative height' bmse001328 7 31 . 0.06337602 . 'relative height' bmse001328 7 32 . 0.0712397 . 'relative height' bmse001328 7 33 . 0.122322 . 'relative height' bmse001328 7 34 . 0.08408212 . 'relative height' bmse001328 7 35 . 0.06965686 . 'relative height' bmse001328 7 36 . 0.06316289 . 'relative height' bmse001328 7 37 . 0.2737254 . 'relative height' bmse001328 7 38 . 0.09462569 . 'relative height' bmse001328 7 39 . 0.1844415 . 'relative height' bmse001328 7 40 . 0.2924958 . 'relative height' bmse001328 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 . 1 170.188446 . . . . . . . . . . . bmse001328 7 2 . 1 170.156403 . . . . . . . . . . . bmse001328 7 3 . 1 103.405106 . . . . . . . . . . . bmse001328 7 4 . 1 103.354256 . . . . . . . . . . . bmse001328 7 5 . 1 102.595032 . . . . . . . . . . . bmse001328 7 6 . 1 100.669983 . . . . . . . . . . . bmse001328 7 7 . 1 99.819908 . . . . . . . . . . . bmse001328 7 8 . 1 96.653786 . . . . . . . . . . . bmse001328 7 9 . 1 92.060707 . . . . . . . . . . . bmse001328 7 10 . 1 81.766869 . . . . . . . . . . . bmse001328 7 11 . 1 81.651321 . . . . . . . . . . . bmse001328 7 12 . 1 81.337212 . . . . . . . . . . . bmse001328 7 13 . 1 80.990616 . . . . . . . . . . . bmse001328 7 14 . 1 80.293694 . . . . . . . . . . . bmse001328 7 15 . 1 76.521706 . . . . . . . . . . . bmse001328 7 16 . 1 76.211105 . . . . . . . . . . . bmse001328 7 17 . 1 75.649094 . . . . . . . . . . . bmse001328 7 18 . 1 75.14991 . . . . . . . . . . . bmse001328 7 19 . 1 74.984901 . . . . . . . . . . . bmse001328 7 20 . 1 74.68692 . . . . . . . . . . . bmse001328 7 21 . 1 74.501183 . . . . . . . . . . . bmse001328 7 22 . 1 74.0495 . . . . . . . . . . . bmse001328 7 23 . 1 72.122032 . . . . . . . . . . . bmse001328 7 24 . 1 71.486046 . . . . . . . . . . . bmse001328 7 25 . 1 71.358521 . . . . . . . . . . . bmse001328 7 26 . 1 69.775719 . . . . . . . . . . . bmse001328 7 27 . 1 69.719521 . . . . . . . . . . . bmse001328 7 28 . 1 69.649895 . . . . . . . . . . . bmse001328 7 29 . 1 68.717278 . . . . . . . . . . . bmse001328 7 30 . 1 68.256332 . . . . . . . . . . . bmse001328 7 31 . 1 67.133598 . . . . . . . . . . . bmse001328 7 32 . 1 67.102051 . . . . . . . . . . . bmse001328 7 33 . 1 66.014977 . . . . . . . . . . . bmse001328 7 34 . 1 60.798634 . . . . . . . . . . . bmse001328 7 35 . 1 60.599319 . . . . . . . . . . . bmse001328 7 36 . 1 60.531029 . . . . . . . . . . . bmse001328 7 37 . 1 60.342964 . . . . . . . . . . . bmse001328 7 38 . 1 54.88541 . . . . . . . . . . . bmse001328 7 39 . 1 23.255695 . . . . . . . . . . . bmse001328 7 40 . 1 16.497631 . . . . . . . . . . . bmse001328 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 . . . . 8 170.188446 1 . 1 1 1 BMET001328 C8 . . . bmse001328 7 8 1 . . . . 28 96.653786 1 . 1 1 1 BMET001328 C28 . . . bmse001328 7 33 1 . . . . 7 66.014977 1 . 1 1 1 BMET001328 C7 . . . bmse001328 7 38 1 . . . . 13 54.88541 1 . 1 1 1 BMET001328 C13 . . . bmse001328 7 39 1 . . . . 2 23.255695 1 . 1 1 1 BMET001328 C2 . . . bmse001328 7 40 1 . . . . 1 16.497631 1 . 1 1 1 BMET001328 C1 . . . bmse001328 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 bmse001328 _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 . . . . . . bmse001328 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 . . bmse001328 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 . . . bmse001328 8 2 . . . bmse001328 8 3 . . . bmse001328 8 4 . . . bmse001328 8 5 . . . bmse001328 8 6 . . . bmse001328 8 7 . . . bmse001328 8 8 . . . bmse001328 8 9 . . . bmse001328 8 10 . . . bmse001328 8 11 . . . bmse001328 8 12 . . . bmse001328 8 13 . . . bmse001328 8 14 . . . bmse001328 8 15 . . . bmse001328 8 16 . . . bmse001328 8 17 . . . bmse001328 8 18 . . . bmse001328 8 19 . . . bmse001328 8 20 . . . bmse001328 8 21 . . . bmse001328 8 22 . . . bmse001328 8 23 . . . bmse001328 8 24 . . . bmse001328 8 25 . . . bmse001328 8 26 . . . bmse001328 8 27 . . . bmse001328 8 28 . . . bmse001328 8 29 . . . bmse001328 8 30 . . . bmse001328 8 31 . . . bmse001328 8 32 . . . bmse001328 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 . 3.94736 . 'relative height' bmse001328 8 2 . 5.257783 . 'relative height' bmse001328 8 3 . 7.162262 . 'relative height' bmse001328 8 4 . 8.009071 . 'relative height' bmse001328 8 5 . 7.97595 . 'relative height' bmse001328 8 6 . 5.616217 . 'relative height' bmse001328 8 7 . 3.662169 . 'relative height' bmse001328 8 8 . 4.163364 . 'relative height' bmse001328 8 9 . 3.459996 . 'relative height' bmse001328 8 10 . 4.050807 . 'relative height' bmse001328 8 11 . 4.606978 . 'relative height' bmse001328 8 12 . 7.139741 . 'relative height' bmse001328 8 13 . 7.903038 . 'relative height' bmse001328 8 14 . 7.383157 . 'relative height' bmse001328 8 15 . 8.442846 . 'relative height' bmse001328 8 16 . 6.341997 . 'relative height' bmse001328 8 17 . 5.311405 . 'relative height' bmse001328 8 18 . 5.351429 . 'relative height' bmse001328 8 19 . 5.518325 . 'relative height' bmse001328 8 20 . 7.696435 . 'relative height' bmse001328 8 21 . 4.269843 . 'relative height' bmse001328 8 22 . 8.589428 . 'relative height' bmse001328 8 23 . 4.718765 . 'relative height' bmse001328 8 24 . 4.860889 . 'relative height' bmse001328 8 25 . 4.528107 . 'relative height' bmse001328 8 26 . 11.52068 . 'relative height' bmse001328 8 27 . 7.957165 . 'relative height' bmse001328 8 28 . 15.0 . 'relative height' bmse001328 8 29 . 4.727393 . 'relative height' bmse001328 8 30 . 5.509249 . 'relative height' bmse001328 8 31 . 8.528746 . 'relative height' bmse001328 8 32 . 6.672092 . 'relative height' bmse001328 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 . 1 103.144264 . . . . . . . . . . . bmse001328 8 2 . 1 103.093414 . . . . . . . . . . . bmse001328 8 3 . 1 102.334198 . . . . . . . . . . . bmse001328 8 4 . 1 100.409859 . . . . . . . . . . . bmse001328 8 5 . 1 99.55928 . . . . . . . . . . . bmse001328 8 6 . 1 96.393379 . . . . . . . . . . . bmse001328 8 7 . 1 91.800743 . . . . . . . . . . . bmse001328 8 8 . 1 81.506905 . . . . . . . . . . . bmse001328 8 9 . 1 81.3918 . . . . . . . . . . . bmse001328 8 10 . 1 81.078186 . . . . . . . . . . . bmse001328 8 11 . 1 80.731506 . . . . . . . . . . . bmse001328 8 12 . 1 80.033844 . . . . . . . . . . . bmse001328 8 13 . 1 76.261795 . . . . . . . . . . . bmse001328 8 14 . 1 75.951027 . . . . . . . . . . . bmse001328 8 15 . 1 75.389877 . . . . . . . . . . . bmse001328 8 16 . 1 74.89222 . . . . . . . . . . . bmse001328 8 17 . 1 74.726532 . . . . . . . . . . . bmse001328 8 18 . 1 74.42823 . . . . . . . . . . . bmse001328 8 19 . 1 74.242371 . . . . . . . . . . . bmse001328 8 20 . 1 73.790169 . . . . . . . . . . . bmse001328 8 21 . 1 71.862953 . . . . . . . . . . . bmse001328 8 22 . 1 71.227852 . . . . . . . . . . . bmse001328 8 23 . 1 71.100319 . . . . . . . . . . . bmse001328 8 24 . 1 69.516884 . . . . . . . . . . . bmse001328 8 25 . 1 69.460838 . . . . . . . . . . . bmse001328 8 26 . 1 69.3909 . . . . . . . . . . . bmse001328 8 27 . 1 68.458557 . . . . . . . . . . . bmse001328 8 28 . 1 67.997742 . . . . . . . . . . . bmse001328 8 29 . 1 66.874374 . . . . . . . . . . . bmse001328 8 30 . 1 66.843803 . . . . . . . . . . . bmse001328 8 31 . 1 65.756752 . . . . . . . . . . . bmse001328 8 32 . 1 54.627514 . . . . . . . . . . . bmse001328 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 bmse001328 _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 . . . . . . bmse001328 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 . . bmse001328 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 . . . bmse001328 9 2 . . . bmse001328 9 3 . . . bmse001328 9 4 . . . bmse001328 9 5 . . . bmse001328 9 6 . . . bmse001328 9 7 . . . bmse001328 9 8 . . . bmse001328 9 9 . . . bmse001328 9 10 . . . bmse001328 9 11 . . . bmse001328 9 12 . . . bmse001328 9 13 . . . bmse001328 9 14 . . . bmse001328 9 15 . . . bmse001328 9 16 . . . bmse001328 9 17 . . . bmse001328 9 18 . . . bmse001328 9 19 . . . bmse001328 9 20 . . . bmse001328 9 21 . . . bmse001328 9 22 . . . bmse001328 9 23 . . . bmse001328 9 24 . . . bmse001328 9 25 . . . bmse001328 9 26 . . . bmse001328 9 27 . . . bmse001328 9 28 . . . bmse001328 9 29 . . . bmse001328 9 30 . . . bmse001328 9 31 . . . bmse001328 9 32 . . . bmse001328 9 33 . . . bmse001328 9 34 . . . bmse001328 9 35 . . . bmse001328 9 36 . . . bmse001328 9 37 . . . bmse001328 9 38 . . . bmse001328 9 39 . . . bmse001328 9 40 . . . bmse001328 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 . 2.824028 . 'relative height' bmse001328 9 2 . 3.440203 . 'relative height' bmse001328 9 3 . 4.574884 . 'relative height' bmse001328 9 4 . 5.620076 . 'relative height' bmse001328 9 5 . 5.45122 . 'relative height' bmse001328 9 6 . 4.092081 . 'relative height' bmse001328 9 7 . 2.496528 . 'relative height' bmse001328 9 8 . 2.94489 . 'relative height' bmse001328 9 9 . 2.450181 . 'relative height' bmse001328 9 10 . 3.015731 . 'relative height' bmse001328 9 11 . 3.209598 . 'relative height' bmse001328 9 12 . 4.839841 . 'relative height' bmse001328 9 13 . 5.534742 . 'relative height' bmse001328 9 14 . 4.574507 . 'relative height' bmse001328 9 15 . 5.823182 . 'relative height' bmse001328 9 16 . 3.99639 . 'relative height' bmse001328 9 17 . 3.644278 . 'relative height' bmse001328 9 18 . 3.870878 . 'relative height' bmse001328 9 19 . 3.829536 . 'relative height' bmse001328 9 20 . 4.092181 . 'relative height' bmse001328 9 21 . 5.177199 . 'relative height' bmse001328 9 22 . 2.992235 . 'relative height' bmse001328 9 23 . 5.856623 . 'relative height' bmse001328 9 24 . 3.481856 . 'relative height' bmse001328 9 25 . 3.453994 . 'relative height' bmse001328 9 26 . 2.858272 . 'relative height' bmse001328 9 27 . 7.587283 . 'relative height' bmse001328 9 28 . 5.355884 . 'relative height' bmse001328 9 29 . 9.825278 . 'relative height' bmse001328 9 30 . 2.976413 . 'relative height' bmse001328 9 31 . 3.566677 . 'relative height' bmse001328 9 32 . 5.86364 . 'relative height' bmse001328 9 33 . -5.028921 . 'relative height' bmse001328 9 34 . -4.040816 . 'relative height' bmse001328 9 35 . -3.887767 . 'relative height' bmse001328 9 36 . -8.132914 . 'relative height' bmse001328 9 37 . -15.0 . 'relative height' bmse001328 9 38 . 4.455641 . 'relative height' bmse001328 9 39 . 13.86093 . 'relative height' bmse001328 9 40 . 14.3261 . 'relative height' bmse001328 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 . 1 103.148857 . . . . . . . . . . . bmse001328 9 2 . 1 103.096367 . . . . . . . . . . . bmse001328 9 3 . 1 102.338394 . . . . . . . . . . . bmse001328 9 4 . 1 100.413506 . . . . . . . . . . . bmse001328 9 5 . 1 99.562553 . . . . . . . . . . . bmse001328 9 6 . 1 96.396126 . . . . . . . . . . . bmse001328 9 7 . 1 91.804718 . . . . . . . . . . . bmse001328 9 8 . 1 81.50985 . . . . . . . . . . . bmse001328 9 9 . 1 81.393715 . . . . . . . . . . . bmse001328 9 10 . 1 81.081238 . . . . . . . . . . . bmse001328 9 11 . 1 80.734634 . . . . . . . . . . . bmse001328 9 12 . 1 80.036697 . . . . . . . . . . . bmse001328 9 13 . 1 76.263947 . . . . . . . . . . . bmse001328 9 14 . 1 75.953789 . . . . . . . . . . . bmse001328 9 15 . 1 75.392548 . . . . . . . . . . . bmse001328 9 16 . 1 74.896439 . . . . . . . . . . . bmse001328 9 17 . 1 74.882446 . . . . . . . . . . . bmse001328 9 18 . 1 74.728882 . . . . . . . . . . . bmse001328 9 19 . 1 74.430267 . . . . . . . . . . . bmse001328 9 20 . 1 74.244896 . . . . . . . . . . . bmse001328 9 21 . 1 73.792267 . . . . . . . . . . . bmse001328 9 22 . 1 71.865234 . . . . . . . . . . . bmse001328 9 23 . 1 71.230347 . . . . . . . . . . . bmse001328 9 24 . 1 71.10244 . . . . . . . . . . . bmse001328 9 25 . 1 69.519432 . . . . . . . . . . . bmse001328 9 26 . 1 69.462555 . . . . . . . . . . . bmse001328 9 27 . 1 69.392273 . . . . . . . . . . . bmse001328 9 28 . 1 68.460709 . . . . . . . . . . . bmse001328 9 29 . 1 68.000191 . . . . . . . . . . . bmse001328 9 30 . 1 66.877472 . . . . . . . . . . . bmse001328 9 31 . 1 66.844742 . . . . . . . . . . . bmse001328 9 32 . 1 65.758804 . . . . . . . . . . . bmse001328 9 33 . 1 60.54266 . . . . . . . . . . . bmse001328 9 34 . 1 60.342422 . . . . . . . . . . . bmse001328 9 35 . 1 60.273602 . . . . . . . . . . . bmse001328 9 36 . 1 60.108379 . . . . . . . . . . . bmse001328 9 37 . 1 60.085247 . . . . . . . . . . . bmse001328 9 38 . 1 54.62854 . . . . . . . . . . . bmse001328 9 39 . 1 22.998596 . . . . . . . . . . . bmse001328 9 40 . 1 16.242405 . . . . . . . . . . . bmse001328 9 stop_ save_