######################### # 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 bmse001172 _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 bmse001172 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 bmse001172 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001172 1 2 bmse001172 1 3 bmse001172 1 4 bmse001172 1 5 bmse001172 1 6 bmse001172 1 7 bmse001172 1 8 bmse001172 1 9 bmse001172 1 10 bmse001172 1 11 bmse001172 1 12 bmse001172 1 13 bmse001172 1 14 bmse001172 1 15 bmse001172 1 16 bmse001172 1 17 bmse001172 1 18 bmse001172 1 19 bmse001172 1 20 bmse001172 1 21 bmse001172 1 22 bmse001172 1 23 bmse001172 1 24 bmse001172 1 25 bmse001172 1 26 bmse001172 1 27 bmse001172 1 28 bmse001172 1 29 bmse001172 1 30 bmse001172 1 31 bmse001172 1 32 bmse001172 1 33 bmse001172 1 34 bmse001172 1 35 bmse001172 1 36 bmse001172 1 37 bmse001172 1 38 bmse001172 1 39 bmse001172 1 40 bmse001172 1 41 bmse001172 1 42 bmse001172 1 43 bmse001172 1 44 bmse001172 1 45 bmse001172 1 46 bmse001172 1 47 bmse001172 1 48 bmse001172 1 49 bmse001172 1 50 bmse001172 1 51 bmse001172 1 52 bmse001172 1 53 bmse001172 1 54 bmse001172 1 55 bmse001172 1 56 bmse001172 1 57 bmse001172 1 58 bmse001172 1 59 bmse001172 1 60 bmse001172 1 61 bmse001172 1 62 bmse001172 1 63 bmse001172 1 64 bmse001172 1 65 bmse001172 1 66 bmse001172 1 67 bmse001172 1 68 bmse001172 1 69 bmse001172 1 70 bmse001172 1 71 bmse001172 1 72 bmse001172 1 73 bmse001172 1 74 bmse001172 1 75 bmse001172 1 76 bmse001172 1 77 bmse001172 1 78 bmse001172 1 79 bmse001172 1 80 bmse001172 1 81 bmse001172 1 82 bmse001172 1 83 bmse001172 1 84 bmse001172 1 85 bmse001172 1 86 bmse001172 1 87 bmse001172 1 88 bmse001172 1 89 bmse001172 1 90 bmse001172 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 1.63 'relative height' bmse001172 1 2 1.66 'relative height' bmse001172 1 3 1.77 'relative height' bmse001172 1 4 0.70 'relative height' bmse001172 1 5 1.51 'relative height' bmse001172 1 6 1.62 'relative height' bmse001172 1 7 1.99 'relative height' bmse001172 1 8 1.60 'relative height' bmse001172 1 9 1.72 'relative height' bmse001172 1 10 1.67 'relative height' bmse001172 1 11 1.14 'relative height' bmse001172 1 12 1.14 'relative height' bmse001172 1 13 1.95 'relative height' bmse001172 1 14 0.90 'relative height' bmse001172 1 15 2.09 'relative height' bmse001172 1 16 2.52 'relative height' bmse001172 1 17 2.51 'relative height' bmse001172 1 18 2.07 'relative height' bmse001172 1 19 0.95 'relative height' bmse001172 1 20 1.04 'relative height' bmse001172 1 21 1.19 'relative height' bmse001172 1 22 1.27 'relative height' bmse001172 1 23 0.55 'relative height' bmse001172 1 24 0.97 'relative height' bmse001172 1 25 0.81 'relative height' bmse001172 1 26 0.86 'relative height' bmse001172 1 27 0.74 'relative height' bmse001172 1 28 1.08 'relative height' bmse001172 1 29 1.00 'relative height' bmse001172 1 30 0.56 'relative height' bmse001172 1 31 0.97 'relative height' bmse001172 1 32 0.53 'relative height' bmse001172 1 33 0.44 'relative height' bmse001172 1 34 0.66 'relative height' bmse001172 1 35 0.73 'relative height' bmse001172 1 36 1.48 'relative height' bmse001172 1 37 1.13 'relative height' bmse001172 1 38 1.16 'relative height' bmse001172 1 39 0.92 'relative height' bmse001172 1 40 0.84 'relative height' bmse001172 1 41 0.93 'relative height' bmse001172 1 42 0.77 'relative height' bmse001172 1 43 1.01 'relative height' bmse001172 1 44 0.89 'relative height' bmse001172 1 45 1.03 'relative height' bmse001172 1 46 1.00 'relative height' bmse001172 1 47 1.48 'relative height' bmse001172 1 48 1.09 'relative height' bmse001172 1 49 0.79 'relative height' bmse001172 1 50 0.81 'relative height' bmse001172 1 51 0.99 'relative height' bmse001172 1 52 0.94 'relative height' bmse001172 1 53 0.84 'relative height' bmse001172 1 54 0.55 'relative height' bmse001172 1 55 1.48 'relative height' bmse001172 1 56 0.92 'relative height' bmse001172 1 57 1.21 'relative height' bmse001172 1 58 1.25 'relative height' bmse001172 1 59 0.72 'relative height' bmse001172 1 60 0.39 'relative height' bmse001172 1 61 1.04 'relative height' bmse001172 1 62 1.02 'relative height' bmse001172 1 63 1.83 'relative height' bmse001172 1 64 2.68 'relative height' bmse001172 1 65 5.10 'relative height' bmse001172 1 66 1.86 'relative height' bmse001172 1 67 1.88 'relative height' bmse001172 1 68 1.36 'relative height' bmse001172 1 69 1.05 'relative height' bmse001172 1 70 1.09 'relative height' bmse001172 1 71 1.03 'relative height' bmse001172 1 72 0.95 'relative height' bmse001172 1 73 1.46 'relative height' bmse001172 1 74 2.10 'relative height' bmse001172 1 75 1.53 'relative height' bmse001172 1 76 1.30 'relative height' bmse001172 1 77 1.33 'relative height' bmse001172 1 78 2.58 'relative height' bmse001172 1 79 0.93 'relative height' bmse001172 1 80 1.65 'relative height' bmse001172 1 81 1.32 'relative height' bmse001172 1 82 1.15 'relative height' bmse001172 1 83 0.93 'relative height' bmse001172 1 84 0.84 'relative height' bmse001172 1 85 1.19 'relative height' bmse001172 1 86 1.28 'relative height' bmse001172 1 87 0.65 'relative height' bmse001172 1 88 0.55 'relative height' bmse001172 1 89 0.40 'relative height' bmse001172 1 90 15.00 'relative height' bmse001172 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 7.3562 bmse001172 1 2 1 7.3422 bmse001172 1 3 1 7.3042 bmse001172 1 4 1 7.2202 bmse001172 1 5 1 7.2098 bmse001172 1 6 1 7.2062 bmse001172 1 7 1 7.1954 bmse001172 1 8 1 7.1915 bmse001172 1 9 1 7.1839 bmse001172 1 10 1 7.1819 bmse001172 1 11 1 7.1696 bmse001172 1 12 1 7.1673 bmse001172 1 13 1 7.1592 bmse001172 1 14 1 7.1453 bmse001172 1 15 1 2.9859 bmse001172 1 16 1 2.9791 bmse001172 1 17 1 2.9695 bmse001172 1 18 1 2.9615 bmse001172 1 19 1 2.5847 bmse001172 1 20 1 2.5671 bmse001172 1 21 1 2.5464 bmse001172 1 22 1 2.5292 bmse001172 1 23 1 2.5079 bmse001172 1 24 1 2.5004 bmse001172 1 25 1 2.4952 bmse001172 1 26 1 2.4912 bmse001172 1 27 1 2.4817 bmse001172 1 28 1 2.4735 bmse001172 1 29 1 2.4670 bmse001172 1 30 1 2.3918 bmse001172 1 31 1 2.3773 bmse001172 1 32 1 2.3569 bmse001172 1 33 1 2.3484 bmse001172 1 34 1 2.2338 bmse001172 1 35 1 2.2206 bmse001172 1 36 1 2.2161 bmse001172 1 37 1 2.1978 bmse001172 1 38 1 2.1779 bmse001172 1 39 1 2.1602 bmse001172 1 40 1 2.1401 bmse001172 1 41 1 2.1289 bmse001172 1 42 1 2.1213 bmse001172 1 43 1 2.1168 bmse001172 1 44 1 2.1114 bmse001172 1 45 1 2.1052 bmse001172 1 46 1 2.0965 bmse001172 1 47 1 2.0875 bmse001172 1 48 1 2.0821 bmse001172 1 49 1 2.0728 bmse001172 1 50 1 2.0706 bmse001172 1 51 1 2.0636 bmse001172 1 52 1 2.0585 bmse001172 1 53 1 2.0547 bmse001172 1 54 1 2.0480 bmse001172 1 55 1 2.0301 bmse001172 1 56 1 2.0237 bmse001172 1 57 1 2.0102 bmse001172 1 58 1 2.0053 bmse001172 1 59 1 1.9988 bmse001172 1 60 1 1.7222 bmse001172 1 61 1 1.7048 bmse001172 1 62 1 1.6974 bmse001172 1 63 1 1.6868 bmse001172 1 64 1 1.6798 bmse001172 1 65 1 1.6727 bmse001172 1 66 1 1.6655 bmse001172 1 67 1 1.6619 bmse001172 1 68 1 1.6562 bmse001172 1 69 1 1.6446 bmse001172 1 70 1 1.6385 bmse001172 1 71 1 1.6183 bmse001172 1 72 1 1.6109 bmse001172 1 73 1 1.6029 bmse001172 1 74 1 1.5920 bmse001172 1 75 1 1.5876 bmse001172 1 76 1 1.5812 bmse001172 1 77 1 1.5776 bmse001172 1 78 1 1.5667 bmse001172 1 79 1 1.5563 bmse001172 1 80 1 1.5450 bmse001172 1 81 1 1.5369 bmse001172 1 82 1 1.5296 bmse001172 1 83 1 1.5226 bmse001172 1 84 1 1.5176 bmse001172 1 85 1 1.5111 bmse001172 1 86 1 1.5062 bmse001172 1 87 1 1.4863 bmse001172 1 88 1 1.4827 bmse001172 1 89 1 1.4793 bmse001172 1 90 1 0.9599 bmse001172 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 bmse001172 _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 bmse001172 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 bmse001172 3 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001172 3 2 bmse001172 3 3 bmse001172 3 4 bmse001172 3 5 bmse001172 3 6 bmse001172 3 7 bmse001172 3 8 bmse001172 3 9 bmse001172 3 10 bmse001172 3 11 bmse001172 3 12 bmse001172 3 13 bmse001172 3 14 bmse001172 3 15 bmse001172 3 16 bmse001172 3 17 bmse001172 3 18 bmse001172 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 0.79 'relative height' bmse001172 3 2 0.71 'relative height' bmse001172 3 3 1.54 'relative height' bmse001172 3 4 1.77 'relative height' bmse001172 3 5 2.53 'relative height' bmse001172 3 6 2.79 'relative height' bmse001172 3 7 1.51 'relative height' bmse001172 3 8 1.90 'relative height' bmse001172 3 9 1.93 'relative height' bmse001172 3 10 1.70 'relative height' bmse001172 3 11 3.24 'relative height' bmse001172 3 12 2.52 'relative height' bmse001172 3 13 2.05 'relative height' bmse001172 3 14 2.77 'relative height' bmse001172 3 15 2.59 'relative height' bmse001172 3 16 2.84 'relative height' bmse001172 3 17 2.77 'relative height' bmse001172 3 18 2.76 'relative height' bmse001172 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 1 221.0841 bmse001172 3 2 1 139.6783 bmse001172 3 3 1 136.4665 bmse001172 3 4 1 129.0750 bmse001172 3 5 1 125.8132 bmse001172 3 6 1 125.7526 bmse001172 3 7 1 125.3229 bmse001172 3 8 1 50.5030 bmse001172 3 9 1 47.9925 bmse001172 3 10 1 44.4512 bmse001172 3 11 1 38.0600 bmse001172 3 12 1 35.8745 bmse001172 3 13 1 31.5735 bmse001172 3 14 1 29.3645 bmse001172 3 15 1 26.4809 bmse001172 3 16 1 25.6464 bmse001172 3 17 1 21.5794 bmse001172 3 18 1 13.8320 bmse001172 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 1 1 10 221.0841 1 9 1 1 1 BMET001172 C17 bmse001172 3 10 1 5 44.4512 1 4 1 1 1 BMET001172 C14 bmse001172 3 11 1 4 38.0600 1 3 1 1 1 BMET001172 C15 bmse001172 3 12 1 11 35.8745 1 10 1 1 1 BMET001172 C9 bmse001172 3 13 1 8 31.5735 1 7 1 1 1 BMET001172 C10 bmse001172 3 14 1 14 29.3645 1 13 1 1 1 BMET001172 C6 bmse001172 3 15 1 9 26.4809 1 8 1 1 1 BMET001172 C7 bmse001172 3 16 1 6 25.6464 1 5 1 1 1 BMET001172 C11 bmse001172 3 17 1 7 21.5794 1 6 1 1 1 BMET001172 C8 bmse001172 3 18 1 12 13.8320 1 11 1 1 1 BMET001172 C1 bmse001172 3 2 1 13 139.6783 1 12 1 1 1 BMET001172 C13 bmse001172 3 3 1 15 136.4665 1 14 1 1 1 BMET001172 C12 bmse001172 3 4 1 17 129.0750 1 16 1 1 1 BMET001172 C4 bmse001172 3 7 1 16 125.3229 1 15 1 1 1 BMET001172 C5 bmse001172 3 8 1 2 50.5030 1 1 1 1 1 BMET001172 C16 bmse001172 3 9 1 3 47.9925 1 2 1 1 1 BMET001172 C18 bmse001172 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 bmse001172 _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 bmse001172 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 bmse001172 4 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001172 4 2 bmse001172 4 3 bmse001172 4 4 bmse001172 4 5 bmse001172 4 6 bmse001172 4 7 bmse001172 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 15.00 'relative height' bmse001172 4 2 13.45 'relative height' bmse001172 4 3 9.99 'relative height' bmse001172 4 4 13.33 'relative height' bmse001172 4 5 11.18 'relative height' bmse001172 4 6 12.15 'relative height' bmse001172 4 7 11.94 'relative height' bmse001172 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 1 129.0738 bmse001172 4 2 1 125.8146 bmse001172 4 3 1 125.7564 bmse001172 4 4 1 125.3234 bmse001172 4 5 1 50.5001 bmse001172 4 6 1 44.4517 bmse001172 4 7 1 38.0631 bmse001172 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 bmse001172 _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 bmse001172 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 bmse001172 5 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001172 5 2 bmse001172 5 3 bmse001172 5 4 bmse001172 5 5 bmse001172 5 6 bmse001172 5 7 bmse001172 5 8 bmse001172 5 9 bmse001172 5 10 bmse001172 5 11 bmse001172 5 12 bmse001172 5 13 bmse001172 5 14 bmse001172 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 14.81 'relative height' bmse001172 5 2 12.68 'relative height' bmse001172 5 3 8.82 'relative height' bmse001172 5 4 13.81 'relative height' bmse001172 5 5 11.61 'relative height' bmse001172 5 6 12.73 'relative height' bmse001172 5 7 10.86 'relative height' bmse001172 5 8 -14.88 'relative height' bmse001172 5 9 -11.61 'relative height' bmse001172 5 10 -10.82 'relative height' bmse001172 5 11 -13.19 'relative height' bmse001172 5 12 -15.00 'relative height' bmse001172 5 13 -13.54 'relative height' bmse001172 5 14 13.92 'relative height' bmse001172 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 1 129.0733 bmse001172 5 2 1 125.8141 bmse001172 5 3 1 125.7556 bmse001172 5 4 1 125.3229 bmse001172 5 5 1 50.4996 bmse001172 5 6 1 44.4512 bmse001172 5 7 1 38.0626 bmse001172 5 8 1 35.8733 bmse001172 5 9 1 31.5740 bmse001172 5 10 1 29.3642 bmse001172 5 11 1 26.4790 bmse001172 5 12 1 25.6477 bmse001172 5 13 1 21.5794 bmse001172 5 14 1 13.8325 bmse001172 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 bmse001172 _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 bmse001172 6 2 H 1 'Full H' 12.99 ppm bmse001172 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 bmse001172 6 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001172 6 2 bmse001172 6 3 bmse001172 6 4 bmse001172 6 5 bmse001172 6 6 bmse001172 6 7 bmse001172 6 8 bmse001172 6 9 bmse001172 6 10 bmse001172 6 11 bmse001172 6 12 bmse001172 6 13 bmse001172 6 14 bmse001172 6 15 bmse001172 6 16 bmse001172 6 17 bmse001172 6 18 bmse001172 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 81462.50 'absolute height' bmse001172 6 2 104021.16 'absolute height' bmse001172 6 3 88234.03 'absolute height' bmse001172 6 4 43465.48 'absolute height' bmse001172 6 5 60434.49 'absolute height' bmse001172 6 6 38910.86 'absolute height' bmse001172 6 7 44441.87 'absolute height' bmse001172 6 8 49511.39 'absolute height' bmse001172 6 9 158427.52 'absolute height' bmse001172 6 10 45638.64 'absolute height' bmse001172 6 11 81886.17 'absolute height' bmse001172 6 12 39762.37 'absolute height' bmse001172 6 13 52728.40 'absolute height' bmse001172 6 14 33890.40 'absolute height' bmse001172 6 15 60384.25 'absolute height' bmse001172 6 16 37176.74 'absolute height' bmse001172 6 17 48504.43 'absolute height' bmse001172 6 18 257796.78 'absolute height' bmse001172 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 1 125.3512 bmse001172 6 1 2 7.3062 bmse001172 6 2 1 125.8295 bmse001172 6 2 2 7.1535 bmse001172 6 3 1 129.1776 bmse001172 6 3 2 7.1160 bmse001172 6 4 1 50.4817 bmse001172 6 4 2 1.5253 bmse001172 6 5 1 44.5835 bmse001172 6 5 2 2.3249 bmse001172 6 6 1 37.9914 bmse001172 6 6 2 1.6387 bmse001172 6 7 1 35.9964 bmse001172 6 7 2 2.1434 bmse001172 6 8 1 35.9964 bmse001172 6 8 2 2.5063 bmse001172 6 9 1 29.4043 bmse001172 6 9 2 2.9259 bmse001172 6 10 1 31.5727 bmse001172 6 10 2 1.5027 bmse001172 6 11 1 31.6595 bmse001172 6 11 2 1.9676 bmse001172 6 12 1 26.6287 bmse001172 6 12 2 1.4573 bmse001172 6 13 1 26.7154 bmse001172 6 13 2 2.0357 bmse001172 6 14 1 25.6745 bmse001172 6 14 2 1.5423 bmse001172 6 15 1 25.6745 bmse001172 6 15 2 2.4383 bmse001172 6 16 1 21.5978 bmse001172 6 16 2 1.6387 bmse001172 6 17 1 21.6846 bmse001172 6 17 2 2.0810 bmse001172 6 18 1 13.9649 bmse001172 6 18 2 0.9129 bmse001172 6 stop_ save_