######################### # 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 bmse001140 _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 bmse001140 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 bmse001140 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001140 1 2 bmse001140 1 3 bmse001140 1 4 bmse001140 1 5 bmse001140 1 6 bmse001140 1 7 bmse001140 1 8 bmse001140 1 9 bmse001140 1 10 bmse001140 1 11 bmse001140 1 12 bmse001140 1 13 bmse001140 1 14 bmse001140 1 15 bmse001140 1 16 bmse001140 1 17 bmse001140 1 18 bmse001140 1 19 bmse001140 1 20 bmse001140 1 21 bmse001140 1 22 bmse001140 1 23 bmse001140 1 24 bmse001140 1 25 bmse001140 1 26 bmse001140 1 27 bmse001140 1 28 bmse001140 1 29 bmse001140 1 30 bmse001140 1 31 bmse001140 1 32 bmse001140 1 33 bmse001140 1 34 bmse001140 1 35 bmse001140 1 36 bmse001140 1 37 bmse001140 1 38 bmse001140 1 39 bmse001140 1 40 bmse001140 1 41 bmse001140 1 42 bmse001140 1 43 bmse001140 1 44 bmse001140 1 45 bmse001140 1 46 bmse001140 1 47 bmse001140 1 48 bmse001140 1 49 bmse001140 1 50 bmse001140 1 51 bmse001140 1 52 bmse001140 1 53 bmse001140 1 54 bmse001140 1 55 bmse001140 1 56 bmse001140 1 57 bmse001140 1 58 bmse001140 1 59 bmse001140 1 60 bmse001140 1 61 bmse001140 1 62 bmse001140 1 63 bmse001140 1 64 bmse001140 1 65 bmse001140 1 66 bmse001140 1 67 bmse001140 1 68 bmse001140 1 69 bmse001140 1 70 bmse001140 1 71 bmse001140 1 72 bmse001140 1 73 bmse001140 1 74 bmse001140 1 75 bmse001140 1 76 bmse001140 1 77 bmse001140 1 78 bmse001140 1 79 bmse001140 1 80 bmse001140 1 81 bmse001140 1 82 bmse001140 1 83 bmse001140 1 84 bmse001140 1 85 bmse001140 1 86 bmse001140 1 87 bmse001140 1 88 bmse001140 1 89 bmse001140 1 90 bmse001140 1 91 bmse001140 1 92 bmse001140 1 93 bmse001140 1 94 bmse001140 1 95 bmse001140 1 96 bmse001140 1 97 bmse001140 1 98 bmse001140 1 99 bmse001140 1 100 bmse001140 1 101 bmse001140 1 102 bmse001140 1 103 bmse001140 1 104 bmse001140 1 105 bmse001140 1 106 bmse001140 1 107 bmse001140 1 108 bmse001140 1 109 bmse001140 1 110 bmse001140 1 111 bmse001140 1 112 bmse001140 1 113 bmse001140 1 114 bmse001140 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 92.96 'relative height' bmse001140 1 2 2202.44 'relative height' bmse001140 1 3 79.29 'relative height' bmse001140 1 4 94.78 'relative height' bmse001140 1 5 11325.58 'relative height' bmse001140 1 6 78.80 'relative height' bmse001140 1 7 2072.06 'relative height' bmse001140 1 8 12345.21 'relative height' bmse001140 1 9 55.16 'relative height' bmse001140 1 10 623.74 'relative height' bmse001140 1 11 568.70 'relative height' bmse001140 1 12 120.01 'relative height' bmse001140 1 13 158.69 'relative height' bmse001140 1 14 -101.68 'relative height' bmse001140 1 15 118.43 'relative height' bmse001140 1 16 -95.44 'relative height' bmse001140 1 17 61.50 'relative height' bmse001140 1 18 75.63 'relative height' bmse001140 1 19 -150.59 'relative height' bmse001140 1 20 114.04 'relative height' bmse001140 1 21 1063.59 'relative height' bmse001140 1 22 1148.34 'relative height' bmse001140 1 23 1828.05 'relative height' bmse001140 1 24 750085.10 'relative height' bmse001140 1 25 596.09 'relative height' bmse001140 1 26 903.25 'relative height' bmse001140 1 27 428.40 'relative height' bmse001140 1 28 -227.66 'relative height' bmse001140 1 29 416.83 'relative height' bmse001140 1 30 425.00 'relative height' bmse001140 1 31 190.73 'relative height' bmse001140 1 32 151.78 'relative height' bmse001140 1 33 179.73 'relative height' bmse001140 1 34 -75.87 'relative height' bmse001140 1 35 177.96 'relative height' bmse001140 1 36 -181.85 'relative height' bmse001140 1 37 100.33 'relative height' bmse001140 1 38 -87.49 'relative height' bmse001140 1 39 203.84 'relative height' bmse001140 1 40 800.72 'relative height' bmse001140 1 41 677.94 'relative height' bmse001140 1 42 2032.90 'relative height' bmse001140 1 43 1688.36 'relative height' bmse001140 1 44 4571.34 'relative height' bmse001140 1 45 3429.98 'relative height' bmse001140 1 46 1020.77 'relative height' bmse001140 1 47 864.07 'relative height' bmse001140 1 48 13831.57 'relative height' bmse001140 1 49 17177.72 'relative height' bmse001140 1 50 12068.13 'relative height' bmse001140 1 51 2347.41 'relative height' bmse001140 1 52 2436.81 'relative height' bmse001140 1 53 725.02 'relative height' bmse001140 1 54 3073.65 'relative height' bmse001140 1 55 2752.63 'relative height' bmse001140 1 56 161.25 'relative height' bmse001140 1 57 1579.64 'relative height' bmse001140 1 58 2327.34 'relative height' bmse001140 1 59 2152.13 'relative height' bmse001140 1 60 1868.83 'relative height' bmse001140 1 61 902.91 'relative height' bmse001140 1 62 3107.08 'relative height' bmse001140 1 63 4095.93 'relative height' bmse001140 1 64 4392.23 'relative height' bmse001140 1 65 3400.21 'relative height' bmse001140 1 66 3128.94 'relative height' bmse001140 1 67 1862.93 'relative height' bmse001140 1 68 1281.62 'relative height' bmse001140 1 69 1352.14 'relative height' bmse001140 1 70 2191.67 'relative height' bmse001140 1 71 1222.35 'relative height' bmse001140 1 72 1373.35 'relative height' bmse001140 1 73 1711.68 'relative height' bmse001140 1 74 1671.49 'relative height' bmse001140 1 75 1951.34 'relative height' bmse001140 1 76 1653.91 'relative height' bmse001140 1 77 323.86 'relative height' bmse001140 1 78 2240.25 'relative height' bmse001140 1 79 2376.60 'relative height' bmse001140 1 80 3057.02 'relative height' bmse001140 1 81 2969.00 'relative height' bmse001140 1 82 365.91 'relative height' bmse001140 1 83 263.60 'relative height' bmse001140 1 84 654.79 'relative height' bmse001140 1 85 1019.76 'relative height' bmse001140 1 86 1052.67 'relative height' bmse001140 1 87 1163.33 'relative height' bmse001140 1 88 1286.61 'relative height' bmse001140 1 89 1944.19 'relative height' bmse001140 1 90 1286.26 'relative height' bmse001140 1 91 1288.79 'relative height' bmse001140 1 92 632.77 'relative height' bmse001140 1 93 894.20 'relative height' bmse001140 1 94 3758.48 'relative height' bmse001140 1 95 4065.63 'relative height' bmse001140 1 96 3050.72 'relative height' bmse001140 1 97 544.43 'relative height' bmse001140 1 98 879.38 'relative height' bmse001140 1 99 5705.31 'relative height' bmse001140 1 100 6790.20 'relative height' bmse001140 1 101 1618.68 'relative height' bmse001140 1 102 1757.18 'relative height' bmse001140 1 103 974.24 'relative height' bmse001140 1 104 1768.31 'relative height' bmse001140 1 105 1770.10 'relative height' bmse001140 1 106 1505.08 'relative height' bmse001140 1 107 1474.42 'relative height' bmse001140 1 108 745.24 'relative height' bmse001140 1 109 778.83 'relative height' bmse001140 1 110 100.40 'relative height' bmse001140 1 111 118.06 'relative height' bmse001140 1 112 238.11 'relative height' bmse001140 1 113 42395.29 'relative height' bmse001140 1 114 216.84 'relative height' bmse001140 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 7.3005 bmse001140 1 2 1 6.9412 bmse001140 1 3 1 6.7831 bmse001140 1 4 1 6.6710 bmse001140 1 5 1 6.6222 bmse001140 1 6 1 6.5804 bmse001140 1 7 1 6.4287 bmse001140 1 8 1 6.4100 bmse001140 1 9 1 6.2558 bmse001140 1 10 1 5.9104 bmse001140 1 11 1 5.8996 bmse001140 1 12 1 3.5023 bmse001140 1 13 1 3.4869 bmse001140 1 14 1 3.4803 bmse001140 1 15 1 3.4711 bmse001140 1 16 1 3.4666 bmse001140 1 17 1 3.4431 bmse001140 1 18 1 3.4315 bmse001140 1 19 1 3.4288 bmse001140 1 20 1 3.4177 bmse001140 1 21 1 3.4048 bmse001140 1 22 1 3.3992 bmse001140 1 23 1 3.3922 bmse001140 1 24 1 3.3712 bmse001140 1 25 1 3.3527 bmse001140 1 26 1 3.3468 bmse001140 1 27 1 3.3408 bmse001140 1 28 1 3.3387 bmse001140 1 29 1 3.3298 bmse001140 1 30 1 3.3208 bmse001140 1 31 1 3.3042 bmse001140 1 32 1 3.2895 bmse001140 1 33 1 3.2758 bmse001140 1 34 1 3.2714 bmse001140 1 35 1 3.2622 bmse001140 1 36 1 3.2556 bmse001140 1 37 1 3.2528 bmse001140 1 38 1 3.2401 bmse001140 1 39 1 2.7375 bmse001140 1 40 1 2.7126 bmse001140 1 41 1 2.7020 bmse001140 1 42 1 2.6790 bmse001140 1 43 1 2.6677 bmse001140 1 44 1 2.6452 bmse001140 1 45 1 2.6363 bmse001140 1 46 1 2.6130 bmse001140 1 47 1 2.6029 bmse001140 1 48 1 2.5073 bmse001140 1 49 1 2.5041 bmse001140 1 50 1 2.5009 bmse001140 1 51 1 2.4531 bmse001140 1 52 1 2.4363 bmse001140 1 53 1 2.4242 bmse001140 1 54 1 2.4152 bmse001140 1 55 1 2.3984 bmse001140 1 56 1 2.3649 bmse001140 1 57 1 2.2011 bmse001140 1 58 1 2.1935 bmse001140 1 59 1 2.1826 bmse001140 1 60 1 2.1682 bmse001140 1 61 1 2.1497 bmse001140 1 62 1 2.0928 bmse001140 1 63 1 2.0866 bmse001140 1 64 1 2.0750 bmse001140 1 65 1 2.0565 bmse001140 1 66 1 2.0370 bmse001140 1 67 1 2.0192 bmse001140 1 68 1 1.9618 bmse001140 1 69 1 1.9535 bmse001140 1 70 1 1.9381 bmse001140 1 71 1 1.9214 bmse001140 1 72 1 1.9101 bmse001140 1 73 1 1.9015 bmse001140 1 74 1 1.8909 bmse001140 1 75 1 1.8768 bmse001140 1 76 1 1.8658 bmse001140 1 77 1 1.7700 bmse001140 1 78 1 1.7505 bmse001140 1 79 1 1.7457 bmse001140 1 80 1 1.7327 bmse001140 1 81 1 1.7286 bmse001140 1 82 1 1.7056 bmse001140 1 83 1 1.6214 bmse001140 1 84 1 1.6042 bmse001140 1 85 1 1.5874 bmse001140 1 86 1 1.5747 bmse001140 1 87 1 1.5697 bmse001140 1 88 1 1.5633 bmse001140 1 89 1 1.5454 bmse001140 1 90 1 1.5268 bmse001140 1 91 1 1.5216 bmse001140 1 92 1 1.5042 bmse001140 1 93 1 1.4824 bmse001140 1 94 1 1.4613 bmse001140 1 95 1 1.4527 bmse001140 1 96 1 1.4369 bmse001140 1 97 1 1.4152 bmse001140 1 98 1 1.3857 bmse001140 1 99 1 1.3600 bmse001140 1 100 1 1.3423 bmse001140 1 101 1 1.3258 bmse001140 1 102 1 1.3206 bmse001140 1 103 1 1.3065 bmse001140 1 104 1 1.2952 bmse001140 1 105 1 1.2827 bmse001140 1 106 1 1.2715 bmse001140 1 107 1 1.2588 bmse001140 1 108 1 1.2480 bmse001140 1 109 1 1.2339 bmse001140 1 110 1 1.0218 bmse001140 1 111 1 0.9562 bmse001140 1 112 1 0.9449 bmse001140 1 113 1 0.8194 bmse001140 1 114 1 0.6899 bmse001140 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 bmse001140 _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 bmse001140 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 bmse001140 3 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001140 3 2 bmse001140 3 3 bmse001140 3 4 bmse001140 3 5 bmse001140 3 6 bmse001140 3 7 bmse001140 3 8 bmse001140 3 9 bmse001140 3 10 bmse001140 3 11 bmse001140 3 12 bmse001140 3 13 bmse001140 3 14 bmse001140 3 15 bmse001140 3 16 bmse001140 3 17 bmse001140 3 18 bmse001140 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 0.27 'relative height' bmse001140 3 2 0.24 'relative height' bmse001140 3 3 0.30 'relative height' bmse001140 3 4 0.23 'relative height' bmse001140 3 5 0.28 'relative height' bmse001140 3 6 0.30 'relative height' bmse001140 3 7 0.29 'relative height' bmse001140 3 8 0.30 'relative height' bmse001140 3 9 0.35 'relative height' bmse001140 3 10 0.35 'relative height' bmse001140 3 11 0.29 'relative height' bmse001140 3 12 0.22 'relative height' bmse001140 3 13 0.22 'relative height' bmse001140 3 14 0.21 'relative height' bmse001140 3 15 0.20 'relative height' bmse001140 3 16 0.20 'relative height' bmse001140 3 17 0.23 'relative height' bmse001140 3 18 0.47 'relative height' bmse001140 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 1 219.8335 bmse001140 3 2 1 143.0603 bmse001140 3 3 1 143.0146 bmse001140 3 4 1 129.9633 bmse001140 3 5 1 126.3516 bmse001140 3 6 1 115.5773 bmse001140 3 7 1 112.4886 bmse001140 3 8 1 49.5945 bmse001140 3 9 1 47.3707 bmse001140 3 10 1 43.5386 bmse001140 3 11 1 37.9452 bmse001140 3 12 1 35.4134 bmse001140 3 13 1 31.4119 bmse001140 3 14 1 28.3006 bmse001140 3 15 1 26.4141 bmse001140 3 16 1 25.7176 bmse001140 3 17 1 21.1555 bmse001140 3 18 1 13.5441 bmse001140 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 12 219.8335 1 9 1 1 1 BMET001140 C17 bmse001140 3 10 1 7 43.5386 1 4 1 1 1 BMET001140 C11 bmse001140 3 11 1 6 37.9452 1 3 1 1 1 BMET001140 C12 bmse001140 3 12 1 13 35.4134 1 10 1 1 1 BMET001140 C5 bmse001140 3 13 1 8 31.4119 1 5 1 1 1 BMET001140 C7 bmse001140 3 14 1 16 28.3006 1 13 1 1 1 BMET001140 C2 bmse001140 3 15 1 11 26.4141 1 8 1 1 1 BMET001140 C3 bmse001140 3 16 1 10 25.7176 1 7 1 1 1 BMET001140 C6 bmse001140 3 17 1 9 21.1555 1 6 1 1 1 BMET001140 C4 bmse001140 3 18 1 14 13.5441 1 11 1 1 1 BMET001140 C1 bmse001140 3 2 1 20 143.0603 1 17 1 1 1 BMET001140 C16 bmse001140 3 3 1 21 143.0146 1 18 1 1 1 BMET001140 C15 bmse001140 3 4 1 17 129.9633 1 14 1 1 1 BMET001140 C10 bmse001140 3 5 1 15 126.3516 1 12 1 1 1 BMET001140 C13 bmse001140 3 6 1 19 115.5773 1 16 1 1 1 BMET001140 C8 bmse001140 3 7 1 18 112.4886 1 15 1 1 1 BMET001140 C9 bmse001140 3 8 1 4 49.5945 1 1 1 1 1 BMET001140 C14 bmse001140 3 9 1 5 47.3707 1 2 1 1 1 BMET001140 C18 bmse001140 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 bmse001140 _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 bmse001140 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 bmse001140 4 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001140 4 2 bmse001140 4 3 bmse001140 4 4 bmse001140 4 5 bmse001140 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 11.68 'relative height' bmse001140 4 2 15.00 'relative height' bmse001140 4 3 11.66 'relative height' bmse001140 4 4 10.82 'relative height' bmse001140 4 5 12.62 'relative height' bmse001140 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 1 115.5385 bmse001140 4 2 1 112.4503 bmse001140 4 3 1 49.5571 bmse001140 4 4 1 43.4992 bmse001140 4 5 1 37.9021 bmse001140 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 bmse001140 _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 bmse001140 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 bmse001140 5 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001140 5 2 bmse001140 5 3 bmse001140 5 4 bmse001140 5 5 bmse001140 5 6 bmse001140 5 7 bmse001140 5 8 bmse001140 5 9 bmse001140 5 10 bmse001140 5 11 bmse001140 5 12 bmse001140 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 8.45 'relative height' bmse001140 5 2 8.74 'relative height' bmse001140 5 3 7.92 'relative height' bmse001140 5 4 7.27 'relative height' bmse001140 5 5 7.33 'relative height' bmse001140 5 6 -6.36 'relative height' bmse001140 5 7 -6.09 'relative height' bmse001140 5 8 -7.20 'relative height' bmse001140 5 9 -6.24 'relative height' bmse001140 5 10 -5.09 'relative height' bmse001140 5 11 -6.13 'relative height' bmse001140 5 12 15.00 'relative height' bmse001140 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 1 115.5368 bmse001140 5 2 1 112.4495 bmse001140 5 3 1 49.5577 bmse001140 5 4 1 43.5011 bmse001140 5 5 1 37.9031 bmse001140 5 6 1 35.3743 bmse001140 5 7 1 31.3706 bmse001140 5 8 1 28.2612 bmse001140 5 9 1 26.3759 bmse001140 5 10 1 25.6799 bmse001140 5 11 1 21.1164 bmse001140 5 12 1 13.5055 bmse001140 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 bmse001140 _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 bmse001140 6 2 H 1 'Full H' 12.99 ppm bmse001140 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 bmse001140 6 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001140 6 2 bmse001140 6 3 bmse001140 6 4 bmse001140 6 5 bmse001140 6 6 bmse001140 6 7 bmse001140 6 8 bmse001140 6 9 bmse001140 6 10 bmse001140 6 11 bmse001140 6 12 bmse001140 6 13 bmse001140 6 14 bmse001140 6 15 bmse001140 6 16 bmse001140 6 17 bmse001140 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 35539.97 'absolute height' bmse001140 6 2 47595.19 'absolute height' bmse001140 6 3 16093.83 'absolute height' bmse001140 6 4 18000.67 'absolute height' bmse001140 6 5 16607.07 'absolute height' bmse001140 6 6 12365.52 'absolute height' bmse001140 6 7 14318.69 'absolute height' bmse001140 6 8 20193.08 'absolute height' bmse001140 6 9 23075.06 'absolute height' bmse001140 6 10 23628.77 'absolute height' bmse001140 6 11 10100.23 'absolute height' bmse001140 6 12 16087.54 'absolute height' bmse001140 6 13 11334.65 'absolute height' bmse001140 6 14 14496.34 'absolute height' bmse001140 6 15 9805.64 'absolute height' bmse001140 6 16 12269.46 'absolute height' bmse001140 6 17 58843.33 'absolute height' bmse001140 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 1 112.2413 bmse001140 6 1 2 6.6244 bmse001140 6 2 1 115.4186 bmse001140 6 2 2 6.4166 bmse001140 6 3 1 49.4727 bmse001140 6 3 2 1.4508 bmse001140 6 4 1 43.4703 bmse001140 6 4 2 2.0989 bmse001140 6 5 1 37.7206 bmse001140 6 5 2 1.4508 bmse001140 6 6 1 35.3828 bmse001140 6 6 2 2.0485 bmse001140 6 7 1 35.3828 bmse001140 6 7 2 2.4265 bmse001140 6 8 1 31.3391 bmse001140 6 8 2 1.3500 bmse001140 6 9 1 31.2759 bmse001140 6 9 2 1.7389 bmse001140 6 10 1 28.1799 bmse001140 6 10 2 2.6353 bmse001140 6 11 1 26.3476 bmse001140 6 11 2 1.2888 bmse001140 6 12 1 26.4107 bmse001140 6 12 2 1.8829 bmse001140 6 13 1 25.7157 bmse001140 6 13 2 1.3536 bmse001140 6 14 1 25.7157 bmse001140 6 14 2 2.1853 bmse001140 6 15 1 21.1033 bmse001140 6 15 2 1.5444 bmse001140 6 16 1 21.1665 bmse001140 6 16 2 1.9405 bmse001140 6 17 1 13.5845 bmse001140 6 17 2 0.8244 bmse001140 6 stop_ save_