######################### # 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 bmse001110 _Spectral_peak_list.ID 1 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 1 _Spectral_peak_list.Experiment_name '1D 1H' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details 'F1: 1H' loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 'Full H' 16.03 ppm bmse001110 1 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_topspin bmse001110 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001110 1 2 bmse001110 1 3 bmse001110 1 4 bmse001110 1 5 bmse001110 1 6 bmse001110 1 7 bmse001110 1 8 bmse001110 1 9 bmse001110 1 10 bmse001110 1 11 bmse001110 1 12 bmse001110 1 13 bmse001110 1 14 bmse001110 1 15 bmse001110 1 16 bmse001110 1 17 bmse001110 1 18 bmse001110 1 19 bmse001110 1 20 bmse001110 1 21 bmse001110 1 22 bmse001110 1 23 bmse001110 1 24 bmse001110 1 25 bmse001110 1 26 bmse001110 1 27 bmse001110 1 28 bmse001110 1 29 bmse001110 1 30 bmse001110 1 31 bmse001110 1 32 bmse001110 1 33 bmse001110 1 34 bmse001110 1 35 bmse001110 1 36 bmse001110 1 37 bmse001110 1 38 bmse001110 1 39 bmse001110 1 40 bmse001110 1 41 bmse001110 1 42 bmse001110 1 43 bmse001110 1 44 bmse001110 1 45 bmse001110 1 46 bmse001110 1 47 bmse001110 1 48 bmse001110 1 49 bmse001110 1 50 bmse001110 1 51 bmse001110 1 52 bmse001110 1 53 bmse001110 1 54 bmse001110 1 55 bmse001110 1 56 bmse001110 1 57 bmse001110 1 58 bmse001110 1 59 bmse001110 1 60 bmse001110 1 61 bmse001110 1 62 bmse001110 1 63 bmse001110 1 64 bmse001110 1 65 bmse001110 1 66 bmse001110 1 67 bmse001110 1 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 284.28 'relative height' bmse001110 1 2 522.18 'relative height' bmse001110 1 3 281.14 'relative height' bmse001110 1 4 190.20 'relative height' bmse001110 1 5 476.58 'relative height' bmse001110 1 6 478.86 'relative height' bmse001110 1 7 488.15 'relative height' bmse001110 1 8 6012.07 'relative height' bmse001110 1 9 1028.77 'relative height' bmse001110 1 10 1025.81 'relative height' bmse001110 1 11 229.72 'relative height' bmse001110 1 12 521.67 'relative height' bmse001110 1 13 100.98 'relative height' bmse001110 1 14 264.69 'relative height' bmse001110 1 15 275.52 'relative height' bmse001110 1 16 135.89 'relative height' bmse001110 1 17 242.14 'relative height' bmse001110 1 18 260.96 'relative height' bmse001110 1 19 188.75 'relative height' bmse001110 1 20 193.90 'relative height' bmse001110 1 21 162.76 'relative height' bmse001110 1 22 140.56 'relative height' bmse001110 1 23 191.78 'relative height' bmse001110 1 24 197.61 'relative height' bmse001110 1 25 226.07 'relative height' bmse001110 1 26 152.93 'relative height' bmse001110 1 27 142.40 'relative height' bmse001110 1 28 118.32 'relative height' bmse001110 1 29 276.23 'relative height' bmse001110 1 30 294.15 'relative height' bmse001110 1 31 317.00 'relative height' bmse001110 1 32 373.90 'relative height' bmse001110 1 33 434.48 'relative height' bmse001110 1 34 427.15 'relative height' bmse001110 1 35 307.21 'relative height' bmse001110 1 36 166.03 'relative height' bmse001110 1 37 159.96 'relative height' bmse001110 1 38 281.95 'relative height' bmse001110 1 39 544.19 'relative height' bmse001110 1 40 418.05 'relative height' bmse001110 1 41 447.99 'relative height' bmse001110 1 42 444.97 'relative height' bmse001110 1 43 347.58 'relative height' bmse001110 1 44 739.22 'relative height' bmse001110 1 45 784.59 'relative height' bmse001110 1 46 501.78 'relative height' bmse001110 1 47 334.44 'relative height' bmse001110 1 48 301.73 'relative height' bmse001110 1 49 459.37 'relative height' bmse001110 1 50 364.29 'relative height' bmse001110 1 51 547.02 'relative height' bmse001110 1 52 481.79 'relative height' bmse001110 1 53 298.84 'relative height' bmse001110 1 54 398.75 'relative height' bmse001110 1 55 433.72 'relative height' bmse001110 1 56 351.89 'relative height' bmse001110 1 57 114.82 'relative height' bmse001110 1 58 201.39 'relative height' bmse001110 1 59 208.86 'relative height' bmse001110 1 60 190.41 'relative height' bmse001110 1 61 189.59 'relative height' bmse001110 1 62 1977.26 'relative height' bmse001110 1 63 1790.90 'relative height' bmse001110 1 64 4217.99 'relative height' bmse001110 1 65 26.73 'relative height' bmse001110 1 66 3824.68 'relative height' bmse001110 1 67 22.68 'relative height' bmse001110 1 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 7.2175 bmse001110 1 2 1 7.2089 bmse001110 1 3 1 7.2001 bmse001110 1 4 1 4.3882 bmse001110 1 5 1 4.1713 bmse001110 1 6 1 4.1656 bmse001110 1 7 1 3.6235 bmse001110 1 8 1 3.4125 bmse001110 1 9 1 3.3478 bmse001110 1 10 1 3.3389 bmse001110 1 11 1 3.1797 bmse001110 1 12 1 2.5072 bmse001110 1 13 1 2.2338 bmse001110 1 14 1 2.2076 bmse001110 1 15 1 2.1834 bmse001110 1 16 1 2.1685 bmse001110 1 17 1 2.1580 bmse001110 1 18 1 2.1390 bmse001110 1 19 1 2.1303 bmse001110 1 20 1 2.1196 bmse001110 1 21 1 2.1095 bmse001110 1 22 1 2.0331 bmse001110 1 23 1 2.0204 bmse001110 1 24 1 2.0134 bmse001110 1 25 1 2.0010 bmse001110 1 26 1 1.9926 bmse001110 1 27 1 1.9851 bmse001110 1 28 1 1.9724 bmse001110 1 29 1 1.9198 bmse001110 1 30 1 1.8959 bmse001110 1 31 1 1.8076 bmse001110 1 32 1 1.7961 bmse001110 1 33 1 1.7868 bmse001110 1 34 1 1.7796 bmse001110 1 35 1 1.7491 bmse001110 1 36 1 1.7326 bmse001110 1 37 1 1.7235 bmse001110 1 38 1 1.7033 bmse001110 1 39 1 1.6753 bmse001110 1 40 1 1.6548 bmse001110 1 41 1 1.4741 bmse001110 1 42 1 1.4496 bmse001110 1 43 1 1.4070 bmse001110 1 44 1 1.3926 bmse001110 1 45 1 1.3630 bmse001110 1 46 1 1.3354 bmse001110 1 47 1 1.3180 bmse001110 1 48 1 1.2520 bmse001110 1 49 1 1.2281 bmse001110 1 50 1 1.2026 bmse001110 1 51 1 1.1707 bmse001110 1 52 1 1.1444 bmse001110 1 53 1 1.1176 bmse001110 1 54 1 1.0921 bmse001110 1 55 1 1.0727 bmse001110 1 56 1 1.0538 bmse001110 1 57 1 1.0347 bmse001110 1 58 1 0.9936 bmse001110 1 59 1 0.9815 bmse001110 1 60 1 0.9697 bmse001110 1 61 1 0.9571 bmse001110 1 62 1 0.8891 bmse001110 1 63 1 0.8762 bmse001110 1 64 1 0.8346 bmse001110 1 65 1 0.7089 bmse001110 1 66 1 0.5988 bmse001110 1 67 1 0.4730 bmse001110 1 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peaks_1D_13C_set01 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peaks_1D_13C_set01 _Spectral_peak_list.Entry_ID bmse001110 _Spectral_peak_list.ID 3 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 3 _Spectral_peak_list.Experiment_name '1D 13C' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details 'F1: 13C' loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 248.61 ppm bmse001110 3 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_topspin bmse001110 3 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001110 3 2 bmse001110 3 3 bmse001110 3 4 bmse001110 3 5 bmse001110 3 6 bmse001110 3 7 bmse001110 3 8 bmse001110 3 9 bmse001110 3 10 bmse001110 3 11 bmse001110 3 12 bmse001110 3 13 bmse001110 3 14 bmse001110 3 15 bmse001110 3 16 bmse001110 3 17 bmse001110 3 18 bmse001110 3 19 bmse001110 3 20 bmse001110 3 21 bmse001110 3 22 bmse001110 3 23 bmse001110 3 24 bmse001110 3 25 bmse001110 3 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 0.30 'relative height' bmse001110 3 2 0.78 'relative height' bmse001110 3 3 0.53 'relative height' bmse001110 3 4 0.68 'relative height' bmse001110 3 5 0.68 'relative height' bmse001110 3 6 0.74 'relative height' bmse001110 3 7 0.56 'relative height' bmse001110 3 8 1.54 'relative height' bmse001110 3 9 0.54 'relative height' bmse001110 3 10 0.31 'relative height' bmse001110 3 11 0.54 'relative height' bmse001110 3 12 0.55 'relative height' bmse001110 3 13 0.38 'relative height' bmse001110 3 14 0.70 'relative height' bmse001110 3 15 1.40 'relative height' bmse001110 3 16 0.55 'relative height' bmse001110 3 17 0.68 'relative height' bmse001110 3 18 0.48 'relative height' bmse001110 3 19 0.38 'relative height' bmse001110 3 20 0.42 'relative height' bmse001110 3 21 0.43 'relative height' bmse001110 3 22 1.09 'relative height' bmse001110 3 23 0.45 'relative height' bmse001110 3 24 1.10 'relative height' bmse001110 3 25 1.18 'relative height' bmse001110 3 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 171.9951 bmse001110 3 2 1 171.6523 bmse001110 3 3 1 70.3405 bmse001110 3 4 1 66.1665 bmse001110 3 5 1 55.6696 bmse001110 3 6 1 50.0107 bmse001110 3 7 1 43.9644 bmse001110 3 8 1 41.9146 bmse001110 3 9 1 41.4311 bmse001110 3 10 1 39.9002 bmse001110 3 11 1 39.7337 bmse001110 3 12 1 39.5656 bmse001110 3 13 1 35.3287 bmse001110 3 14 1 35.2236 bmse001110 3 15 1 34.7511 bmse001110 3 16 1 32.4295 bmse001110 3 17 1 32.2673 bmse001110 3 18 1 31.6320 bmse001110 3 19 1 30.5575 bmse001110 3 20 1 27.8555 bmse001110 3 21 1 23.2007 bmse001110 3 22 1 22.7359 bmse001110 3 23 1 20.2732 bmse001110 3 24 1 18.3587 bmse001110 3 25 1 11.6897 bmse001110 3 stop_ loop_ _Assigned_spectral_transition.Spectral_transition_ID _Assigned_spectral_transition.Spectral_dim_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.Entry_ID _Assigned_spectral_transition.Spectral_peak_list_ID 16 1 30 32.4295 1 23 1 1 1 BMET001110 C7 bmse001110 3 18 1 28 31.6320 1 21 1 1 1 BMET001110 C4 bmse001110 3 22 1 25 22.7359 1 18 1 1 1 BMET001110 C2 bmse001110 3 24 1 29 18.3587 1 22 1 1 1 BMET001110 C1 bmse001110 3 25 1 22 11.6897 1 15 1 1 1 BMET001110 C3 bmse001110 3 3 1 27 70.3405 1 20 1 1 1 BMET001110 C17 bmse001110 3 4 1 17 66.1665 1 10 1 1 1 BMET001110 C21 bmse001110 3 7 1 32 43.9644 1 25 1 1 1 BMET001110 C14 bmse001110 3 8 1 9 41.9146 1 2 1 1 1 BMET001110 C26 bmse001110 3 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 bmse001110 _Spectral_peak_list.ID 4 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 4 _Spectral_peak_list.Experiment_name '1D DEPT90' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details 'F1: 13C' loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 236.77 ppm bmse001110 4 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_topspin bmse001110 4 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001110 4 2 bmse001110 4 3 bmse001110 4 4 bmse001110 4 5 bmse001110 4 6 bmse001110 4 7 bmse001110 4 8 bmse001110 4 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 12.57 'relative height' bmse001110 4 2 15.00 'relative height' bmse001110 4 3 13.75 'relative height' bmse001110 4 4 13.22 'relative height' bmse001110 4 5 12.56 'relative height' bmse001110 4 6 12.28 'relative height' bmse001110 4 7 14.18 'relative height' bmse001110 4 8 14.04 'relative height' bmse001110 4 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 70.3414 bmse001110 4 2 1 66.1690 bmse001110 4 3 1 55.6701 bmse001110 4 4 1 50.0120 bmse001110 4 5 1 41.4335 bmse001110 4 6 1 39.1336 bmse001110 4 7 1 35.2264 bmse001110 4 8 1 32.2695 bmse001110 4 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 bmse001110 _Spectral_peak_list.ID 5 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 5 _Spectral_peak_list.Experiment_name '1D DEPT135' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details 'F1: 13C' loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 236.77 ppm bmse001110 5 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_topspin bmse001110 5 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001110 5 2 bmse001110 5 3 bmse001110 5 4 bmse001110 5 5 bmse001110 5 6 bmse001110 5 7 bmse001110 5 8 bmse001110 5 9 bmse001110 5 10 bmse001110 5 11 bmse001110 5 12 bmse001110 5 13 bmse001110 5 14 bmse001110 5 15 bmse001110 5 16 bmse001110 5 17 bmse001110 5 18 bmse001110 5 19 bmse001110 5 20 bmse001110 5 21 bmse001110 5 22 bmse001110 5 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 7.74 'relative height' bmse001110 5 2 9.37 'relative height' bmse001110 5 3 8.49 'relative height' bmse001110 5 4 8.24 'relative height' bmse001110 5 5 -7.98 'relative height' bmse001110 5 6 7.64 'relative height' bmse001110 5 7 -5.23 'relative height' bmse001110 5 8 -4.97 'relative height' bmse001110 5 9 7.63 'relative height' bmse001110 5 10 -4.39 'relative height' bmse001110 5 11 8.77 'relative height' bmse001110 5 12 -5.40 'relative height' bmse001110 5 13 -6.66 'relative height' bmse001110 5 14 8.60 'relative height' bmse001110 5 15 -5.55 'relative height' bmse001110 5 16 -4.79 'relative height' bmse001110 5 17 -4.58 'relative height' bmse001110 5 18 -5.23 'relative height' bmse001110 5 19 15.00 'relative height' bmse001110 5 20 -4.58 'relative height' bmse001110 5 21 11.95 'relative height' bmse001110 5 22 13.97 'relative height' bmse001110 5 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 70.3409 bmse001110 5 2 1 66.1686 bmse001110 5 3 1 55.6699 bmse001110 5 4 1 50.0118 bmse001110 5 5 1 43.9659 bmse001110 5 6 1 41.4336 bmse001110 5 7 1 39.6205 bmse001110 5 8 1 39.4317 bmse001110 5 9 1 39.1336 bmse001110 5 10 1 35.3302 bmse001110 5 11 1 35.2264 bmse001110 5 12 1 34.8277 bmse001110 5 13 1 32.4306 bmse001110 5 14 1 32.2695 bmse001110 5 15 1 31.6338 bmse001110 5 16 1 30.5594 bmse001110 5 17 1 27.8582 bmse001110 5 18 1 23.2022 bmse001110 5 19 1 22.7387 bmse001110 5 20 1 20.2755 bmse001110 5 21 1 18.3599 bmse001110 5 22 1 11.6900 bmse001110 5 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 bmse001110 _Spectral_peak_list.ID 6 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 6 _Spectral_peak_list.Experiment_name '2D 1H-13C HSQC' _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Details 'F1: 13C, F2: 1H' loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 165.64 ppm bmse001110 6 2 H 1 'Full H' 12.99 ppm bmse001110 6 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_topspin bmse001110 6 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001110 6 2 bmse001110 6 3 bmse001110 6 4 bmse001110 6 5 bmse001110 6 6 bmse001110 6 7 bmse001110 6 8 bmse001110 6 9 bmse001110 6 10 bmse001110 6 11 bmse001110 6 12 bmse001110 6 13 bmse001110 6 14 bmse001110 6 15 bmse001110 6 16 bmse001110 6 17 bmse001110 6 18 bmse001110 6 19 bmse001110 6 20 bmse001110 6 21 bmse001110 6 22 bmse001110 6 23 bmse001110 6 24 bmse001110 6 25 bmse001110 6 26 bmse001110 6 27 bmse001110 6 28 bmse001110 6 29 bmse001110 6 30 bmse001110 6 31 bmse001110 6 32 bmse001110 6 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 89931.46 'absolute height' bmse001110 6 2 101559.78 'absolute height' bmse001110 6 3 53618.97 'absolute height' bmse001110 6 4 57324.41 'absolute height' bmse001110 6 5 243001.01 'absolute height' bmse001110 6 6 47510.38 'absolute height' bmse001110 6 7 47076.08 'absolute height' bmse001110 6 8 37101.23 'absolute height' bmse001110 6 9 63600.04 'absolute height' bmse001110 6 10 63219.12 'absolute height' bmse001110 6 11 51260.95 'absolute height' bmse001110 6 12 48563.69 'absolute height' bmse001110 6 13 57218.72 'absolute height' bmse001110 6 14 60489.84 'absolute height' bmse001110 6 15 50002.18 'absolute height' bmse001110 6 16 67911.23 'absolute height' bmse001110 6 17 66090.09 'absolute height' bmse001110 6 18 72347.03 'absolute height' bmse001110 6 19 69315.99 'absolute height' bmse001110 6 20 58401.89 'absolute height' bmse001110 6 21 48836.45 'absolute height' bmse001110 6 22 39151.96 'absolute height' bmse001110 6 23 72824.47 'absolute height' bmse001110 6 24 36863.87 'absolute height' bmse001110 6 25 36451.21 'absolute height' bmse001110 6 26 33507.68 'absolute height' bmse001110 6 27 34835.87 'absolute height' bmse001110 6 28 296132.10 'absolute height' bmse001110 6 29 27107.26 'absolute height' bmse001110 6 30 47645.25 'absolute height' bmse001110 6 31 294353.29 'absolute height' bmse001110 6 32 256751.45 'absolute height' bmse001110 6 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 70.3116 bmse001110 6 1 2 3.1758 bmse001110 6 2 1 66.1653 bmse001110 6 2 2 3.6112 bmse001110 6 3 1 55.6263 bmse001110 6 3 2 1.0653 bmse001110 6 4 1 50.0525 bmse001110 6 4 2 1.3935 bmse001110 6 5 1 43.9923 bmse001110 6 5 2 3.3466 bmse001110 6 6 1 41.4111 bmse001110 6 6 2 1.2375 bmse001110 6 7 1 39.6677 bmse001110 6 7 2 2.1941 bmse001110 6 8 1 39.4667 bmse001110 6 8 2 1.1043 bmse001110 6 9 1 39.6677 bmse001110 6 9 2 1.4643 bmse001110 6 10 1 39.4667 bmse001110 6 10 2 1.9168 bmse001110 6 11 1 38.9977 bmse001110 6 11 2 1.3427 bmse001110 6 12 1 35.3123 bmse001110 6 12 2 0.8660 bmse001110 6 13 1 35.4463 bmse001110 6 13 2 1.3184 bmse001110 6 14 1 35.4463 bmse001110 6 14 2 1.6881 bmse001110 6 15 1 34.7093 bmse001110 6 15 2 1.3719 bmse001110 6 16 1 34.7763 bmse001110 6 16 2 1.8000 bmse001110 6 17 1 32.4311 bmse001110 6 17 2 2.0092 bmse001110 6 18 1 32.3641 bmse001110 6 18 2 2.1406 bmse001110 6 19 1 32.2300 bmse001110 6 19 2 1.7562 bmse001110 6 20 1 31.6270 bmse001110 6 20 2 1.6589 bmse001110 6 21 1 31.6940 bmse001110 6 21 2 1.1579 bmse001110 6 22 1 30.7559 bmse001110 6 22 2 1.1627 bmse001110 6 23 1 30.6219 bmse001110 6 23 2 1.4692 bmse001110 6 24 1 27.8076 bmse001110 6 24 2 1.2162 bmse001110 6 25 1 27.8746 bmse001110 6 25 2 1.7854 bmse001110 6 26 1 23.1172 bmse001110 6 26 2 0.9730 bmse001110 6 27 1 23.0502 bmse001110 6 27 2 1.6589 bmse001110 6 28 1 22.7151 bmse001110 6 28 2 0.8270 bmse001110 6 29 1 20.1689 bmse001110 6 29 2 1.1676 bmse001110 6 30 1 20.1019 bmse001110 6 30 2 1.3816 bmse001110 6 31 1 18.2927 bmse001110 6 31 2 0.8854 bmse001110 6 32 1 11.6591 bmse001110 6 32 2 0.5984 bmse001110 6 stop_ save_