######################### # 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 bmse001153 _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 bmse001153 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 bmse001153 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001153 1 2 bmse001153 1 3 bmse001153 1 4 bmse001153 1 5 bmse001153 1 6 bmse001153 1 7 bmse001153 1 8 bmse001153 1 9 bmse001153 1 10 bmse001153 1 11 bmse001153 1 12 bmse001153 1 13 bmse001153 1 14 bmse001153 1 15 bmse001153 1 16 bmse001153 1 17 bmse001153 1 18 bmse001153 1 19 bmse001153 1 20 bmse001153 1 21 bmse001153 1 22 bmse001153 1 23 bmse001153 1 24 bmse001153 1 25 bmse001153 1 26 bmse001153 1 27 bmse001153 1 28 bmse001153 1 29 bmse001153 1 30 bmse001153 1 31 bmse001153 1 32 bmse001153 1 33 bmse001153 1 34 bmse001153 1 35 bmse001153 1 36 bmse001153 1 37 bmse001153 1 38 bmse001153 1 39 bmse001153 1 40 bmse001153 1 41 bmse001153 1 42 bmse001153 1 43 bmse001153 1 44 bmse001153 1 45 bmse001153 1 46 bmse001153 1 47 bmse001153 1 48 bmse001153 1 49 bmse001153 1 50 bmse001153 1 51 bmse001153 1 52 bmse001153 1 53 bmse001153 1 54 bmse001153 1 55 bmse001153 1 56 bmse001153 1 57 bmse001153 1 58 bmse001153 1 59 bmse001153 1 60 bmse001153 1 61 bmse001153 1 62 bmse001153 1 63 bmse001153 1 64 bmse001153 1 65 bmse001153 1 66 bmse001153 1 67 bmse001153 1 68 bmse001153 1 69 bmse001153 1 70 bmse001153 1 71 bmse001153 1 72 bmse001153 1 73 bmse001153 1 74 bmse001153 1 75 bmse001153 1 76 bmse001153 1 77 bmse001153 1 78 bmse001153 1 79 bmse001153 1 80 bmse001153 1 81 bmse001153 1 82 bmse001153 1 83 bmse001153 1 84 bmse001153 1 85 bmse001153 1 86 bmse001153 1 87 bmse001153 1 88 bmse001153 1 89 bmse001153 1 90 bmse001153 1 91 bmse001153 1 92 bmse001153 1 93 bmse001153 1 94 bmse001153 1 95 bmse001153 1 96 bmse001153 1 97 bmse001153 1 98 bmse001153 1 99 bmse001153 1 100 bmse001153 1 101 bmse001153 1 102 bmse001153 1 103 bmse001153 1 104 bmse001153 1 105 bmse001153 1 106 bmse001153 1 107 bmse001153 1 108 bmse001153 1 109 bmse001153 1 110 bmse001153 1 111 bmse001153 1 112 bmse001153 1 113 bmse001153 1 114 bmse001153 1 115 bmse001153 1 116 bmse001153 1 117 bmse001153 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 1164.50 'relative height' bmse001153 1 2 1303.12 'relative height' bmse001153 1 3 891.55 'relative height' bmse001153 1 4 1331.75 'relative height' bmse001153 1 5 1116.46 'relative height' bmse001153 1 6 1455.74 'relative height' bmse001153 1 7 1285.92 'relative height' bmse001153 1 8 19.91 'relative height' bmse001153 1 9 478.81 'relative height' bmse001153 1 10 569.79 'relative height' bmse001153 1 11 1398.82 'relative height' bmse001153 1 12 1231.21 'relative height' bmse001153 1 13 1388.39 'relative height' bmse001153 1 14 1754.47 'relative height' bmse001153 1 15 1636.15 'relative height' bmse001153 1 16 1620.69 'relative height' bmse001153 1 17 1579.30 'relative height' bmse001153 1 18 626.13 'relative height' bmse001153 1 19 550.66 'relative height' bmse001153 1 20 1330.73 'relative height' bmse001153 1 21 1567.75 'relative height' bmse001153 1 22 105.42 'relative height' bmse001153 1 23 729.73 'relative height' bmse001153 1 24 829.03 'relative height' bmse001153 1 25 1381.24 'relative height' bmse001153 1 26 1400.31 'relative height' bmse001153 1 27 676.22 'relative height' bmse001153 1 28 765.70 'relative height' bmse001153 1 29 819.45 'relative height' bmse001153 1 30 464.10 'relative height' bmse001153 1 31 821.25 'relative height' bmse001153 1 32 467.01 'relative height' bmse001153 1 33 485.06 'relative height' bmse001153 1 34 464.90 'relative height' bmse001153 1 35 343.15 'relative height' bmse001153 1 36 360.99 'relative height' bmse001153 1 37 368.11 'relative height' bmse001153 1 38 391.06 'relative height' bmse001153 1 39 365.79 'relative height' bmse001153 1 40 366.97 'relative height' bmse001153 1 41 508.05 'relative height' bmse001153 1 42 475.80 'relative height' bmse001153 1 43 536.70 'relative height' bmse001153 1 44 426.44 'relative height' bmse001153 1 45 428.27 'relative height' bmse001153 1 46 458.91 'relative height' bmse001153 1 47 413.68 'relative height' bmse001153 1 48 344.82 'relative height' bmse001153 1 49 317.49 'relative height' bmse001153 1 50 19.14 'relative height' bmse001153 1 51 22.78 'relative height' bmse001153 1 52 1675.04 'relative height' bmse001153 1 53 3872.36 'relative height' bmse001153 1 54 4360.03 'relative height' bmse001153 1 55 804.13 'relative height' bmse001153 1 56 1708.60 'relative height' bmse001153 1 57 662.68 'relative height' bmse001153 1 58 687.69 'relative height' bmse001153 1 59 666.66 'relative height' bmse001153 1 60 643.06 'relative height' bmse001153 1 61 591.93 'relative height' bmse001153 1 62 595.12 'relative height' bmse001153 1 63 560.07 'relative height' bmse001153 1 64 534.88 'relative height' bmse001153 1 65 566.91 'relative height' bmse001153 1 66 618.69 'relative height' bmse001153 1 67 836.42 'relative height' bmse001153 1 68 767.99 'relative height' bmse001153 1 69 522.19 'relative height' bmse001153 1 70 483.78 'relative height' bmse001153 1 71 41.20 'relative height' bmse001153 1 72 240.65 'relative height' bmse001153 1 73 812.45 'relative height' bmse001153 1 74 964.71 'relative height' bmse001153 1 75 1051.99 'relative height' bmse001153 1 76 954.32 'relative height' bmse001153 1 77 299.74 'relative height' bmse001153 1 78 503.51 'relative height' bmse001153 1 79 363.70 'relative height' bmse001153 1 80 208.20 'relative height' bmse001153 1 81 410.87 'relative height' bmse001153 1 82 646.55 'relative height' bmse001153 1 83 421.74 'relative height' bmse001153 1 84 418.18 'relative height' bmse001153 1 85 660.83 'relative height' bmse001153 1 86 402.36 'relative height' bmse001153 1 87 190.69 'relative height' bmse001153 1 88 258.05 'relative height' bmse001153 1 89 158.57 'relative height' bmse001153 1 90 232.75 'relative height' bmse001153 1 91 753.73 'relative height' bmse001153 1 92 947.71 'relative height' bmse001153 1 93 878.46 'relative height' bmse001153 1 94 687.30 'relative height' bmse001153 1 95 230.25 'relative height' bmse001153 1 96 736.33 'relative height' bmse001153 1 97 820.27 'relative height' bmse001153 1 98 530.70 'relative height' bmse001153 1 99 715.46 'relative height' bmse001153 1 100 524.93 'relative height' bmse001153 1 101 271.42 'relative height' bmse001153 1 102 473.42 'relative height' bmse001153 1 103 625.44 'relative height' bmse001153 1 104 440.79 'relative height' bmse001153 1 105 518.22 'relative height' bmse001153 1 106 555.56 'relative height' bmse001153 1 107 965.26 'relative height' bmse001153 1 108 921.52 'relative height' bmse001153 1 109 459.49 'relative height' bmse001153 1 110 410.40 'relative height' bmse001153 1 111 4124.09 'relative height' bmse001153 1 112 8577.75 'relative height' bmse001153 1 113 3871.39 'relative height' bmse001153 1 114 23.81 'relative height' bmse001153 1 115 45.67 'relative height' bmse001153 1 116 21.86 'relative height' bmse001153 1 117 19.41 'relative height' bmse001153 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 8.4195 bmse001153 1 2 1 8.4174 bmse001153 1 3 1 8.4054 bmse001153 1 4 1 8.4027 bmse001153 1 5 1 7.4785 bmse001153 1 6 1 7.4651 bmse001153 1 7 1 7.4624 bmse001153 1 8 1 7.4418 bmse001153 1 9 1 7.3761 bmse001153 1 10 1 7.3733 bmse001153 1 11 1 7.3614 bmse001153 1 12 1 7.3585 bmse001153 1 13 1 7.3463 bmse001153 1 14 1 7.3413 bmse001153 1 15 1 7.3380 bmse001153 1 16 1 7.3262 bmse001153 1 17 1 7.3236 bmse001153 1 18 1 7.3115 bmse001153 1 19 1 7.3090 bmse001153 1 20 1 7.3052 bmse001153 1 21 1 4.0020 bmse001153 1 22 1 3.5318 bmse001153 1 23 1 3.3910 bmse001153 1 24 1 3.3782 bmse001153 1 25 1 3.3633 bmse001153 1 26 1 3.3505 bmse001153 1 27 1 3.3059 bmse001153 1 28 1 3.2942 bmse001153 1 29 1 3.2831 bmse001153 1 30 1 3.2782 bmse001153 1 31 1 3.2714 bmse001153 1 32 1 3.2666 bmse001153 1 33 1 3.2553 bmse001153 1 34 1 3.2436 bmse001153 1 35 1 2.9795 bmse001153 1 36 1 2.9738 bmse001153 1 37 1 2.9664 bmse001153 1 38 1 2.9607 bmse001153 1 39 1 2.9567 bmse001153 1 40 1 2.9510 bmse001153 1 41 1 2.9458 bmse001153 1 42 1 2.9439 bmse001153 1 43 1 2.9402 bmse001153 1 44 1 2.9329 bmse001153 1 45 1 2.9271 bmse001153 1 46 1 2.9233 bmse001153 1 47 1 2.9175 bmse001153 1 48 1 2.9100 bmse001153 1 49 1 2.9044 bmse001153 1 50 1 2.8111 bmse001153 1 51 1 2.7735 bmse001153 1 52 1 2.7223 bmse001153 1 53 1 2.6889 bmse001153 1 54 1 2.6421 bmse001153 1 55 1 2.6203 bmse001153 1 56 1 2.6087 bmse001153 1 57 1 2.5399 bmse001153 1 58 1 2.5349 bmse001153 1 59 1 2.5286 bmse001153 1 60 1 2.5238 bmse001153 1 61 1 2.5064 bmse001153 1 62 1 2.5013 bmse001153 1 63 1 2.4951 bmse001153 1 64 1 2.4903 bmse001153 1 65 1 2.4771 bmse001153 1 66 1 2.4707 bmse001153 1 67 1 2.4519 bmse001153 1 68 1 2.4462 bmse001153 1 69 1 2.4293 bmse001153 1 70 1 2.4229 bmse001153 1 71 1 2.2159 bmse001153 1 72 1 2.1249 bmse001153 1 73 1 2.1096 bmse001153 1 74 1 2.0944 bmse001153 1 75 1 2.0809 bmse001153 1 76 1 2.0656 bmse001153 1 77 1 2.0504 bmse001153 1 78 1 1.8410 bmse001153 1 79 1 1.8341 bmse001153 1 80 1 1.8256 bmse001153 1 81 1 1.8143 bmse001153 1 82 1 1.8067 bmse001153 1 83 1 1.7987 bmse001153 1 84 1 1.7882 bmse001153 1 85 1 1.7803 bmse001153 1 86 1 1.7727 bmse001153 1 87 1 1.7616 bmse001153 1 88 1 1.7538 bmse001153 1 89 1 1.7460 bmse001153 1 90 1 1.7280 bmse001153 1 91 1 1.7130 bmse001153 1 92 1 1.6982 bmse001153 1 93 1 1.6841 bmse001153 1 94 1 1.6694 bmse001153 1 95 1 1.6545 bmse001153 1 96 1 1.5446 bmse001153 1 97 1 1.5173 bmse001153 1 98 1 1.4482 bmse001153 1 99 1 1.4423 bmse001153 1 100 1 1.4362 bmse001153 1 101 1 1.4288 bmse001153 1 102 1 1.4213 bmse001153 1 103 1 1.4153 bmse001153 1 104 1 1.4093 bmse001153 1 105 1 1.1021 bmse001153 1 106 1 1.0945 bmse001153 1 107 1 1.0749 bmse001153 1 108 1 1.0672 bmse001153 1 109 1 1.0477 bmse001153 1 110 1 1.0400 bmse001153 1 111 1 0.9870 bmse001153 1 112 1 0.9719 bmse001153 1 113 1 0.9567 bmse001153 1 114 1 0.8598 bmse001153 1 115 1 0.8447 bmse001153 1 116 1 0.8295 bmse001153 1 117 1 12.7624 bmse001153 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 bmse001153 _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' 236.77 ppm bmse001153 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 bmse001153 3 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001153 3 2 bmse001153 3 3 bmse001153 3 4 bmse001153 3 5 bmse001153 3 6 bmse001153 3 7 bmse001153 3 8 bmse001153 3 9 bmse001153 3 10 bmse001153 3 11 bmse001153 3 12 bmse001153 3 13 bmse001153 3 14 bmse001153 3 15 bmse001153 3 16 bmse001153 3 17 bmse001153 3 18 bmse001153 3 19 bmse001153 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 1.87 'relative height' bmse001153 3 2 1.88 'relative height' bmse001153 3 3 1.48 'relative height' bmse001153 3 4 1.98 'relative height' bmse001153 3 5 4.51 'relative height' bmse001153 3 6 4.01 'relative height' bmse001153 3 7 3.87 'relative height' bmse001153 3 8 3.44 'relative height' bmse001153 3 9 2.17 'relative height' bmse001153 3 10 5.70 'relative height' bmse001153 3 11 3.49 'relative height' bmse001153 3 12 4.61 'relative height' bmse001153 3 13 4.98 'relative height' bmse001153 3 14 5.17 'relative height' bmse001153 3 15 4.74 'relative height' bmse001153 3 16 3.98 'relative height' bmse001153 3 17 3.40 'relative height' bmse001153 3 18 4.87 'relative height' bmse001153 3 19 4.34 'relative height' bmse001153 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 1 167.6795 bmse001153 3 2 1 134.1614 bmse001153 3 3 1 132.0272 bmse001153 3 4 1 130.1007 bmse001153 3 5 1 124.2904 bmse001153 3 6 1 123.8140 bmse001153 3 7 1 118.0765 bmse001153 3 8 1 116.2304 bmse001153 3 9 1 112.5768 bmse001153 3 10 1 57.6547 bmse001153 3 11 1 50.6208 bmse001153 3 12 1 44.3504 bmse001153 3 13 1 44.2929 bmse001153 3 14 1 38.4106 bmse001153 3 15 1 28.3300 bmse001153 3 16 1 26.9265 bmse001153 3 17 1 20.6375 bmse001153 3 18 1 16.5289 bmse001153 3 19 1 7.6629 bmse001153 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 15 167.6795 1 12 1 1 1 BMET001153 C16 bmse001153 3 10 1 5 57.6547 1 2 1 1 1 BMET001153 C18 bmse001153 3 11 1 12 50.6208 1 9 1 1 1 BMET001153 C11 bmse001153 3 12 1 11 44.3504 1 8 1 1 1 BMET001153 C10 bmse001153 3 13 1 8 44.2929 1 5 1 1 1 BMET001153 C12 bmse001153 3 14 1 4 38.4106 1 1 1 1 1 BMET001153 C19 bmse001153 3 15 1 9 28.3300 1 6 1 1 1 BMET001153 C2 bmse001153 3 16 1 6 26.9265 1 3 1 1 1 BMET001153 C9 bmse001153 3 17 1 10 20.6375 1 7 1 1 1 BMET001153 C5 bmse001153 3 18 1 14 16.5289 1 11 1 1 1 BMET001153 C8 bmse001153 3 19 1 18 7.6629 1 15 1 1 1 BMET001153 C1 bmse001153 3 2 1 17 134.1614 1 14 1 1 1 BMET001153 C15 bmse001153 3 3 1 7 132.0272 1 4 1 1 1 BMET001153 C17 bmse001153 3 4 1 16 130.1007 1 13 1 1 1 BMET001153 C13 bmse001153 3 5 1 22 124.2904 1 19 1 1 1 BMET001153 C4 bmse001153 3 6 1 19 123.8140 1 16 1 1 1 BMET001153 C6 bmse001153 3 7 1 21 118.0765 1 18 1 1 1 BMET001153 C3 bmse001153 3 8 1 20 116.2304 1 17 1 1 1 BMET001153 C7 bmse001153 3 9 1 13 112.5768 1 10 1 1 1 BMET001153 C14 bmse001153 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 bmse001153 _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 bmse001153 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 bmse001153 4 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001153 4 2 bmse001153 4 3 bmse001153 4 4 bmse001153 4 5 bmse001153 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 11.96 'relative height' bmse001153 4 2 10.41 'relative height' bmse001153 4 3 10.05 'relative height' bmse001153 4 4 8.64 'relative height' bmse001153 4 5 15.00 'relative height' bmse001153 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 1 124.2935 bmse001153 4 2 1 123.8169 bmse001153 4 3 1 118.0794 bmse001153 4 4 1 116.2332 bmse001153 4 5 1 57.6577 bmse001153 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 bmse001153 _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 bmse001153 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 bmse001153 5 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001153 5 2 bmse001153 5 3 bmse001153 5 4 bmse001153 5 5 bmse001153 5 6 bmse001153 5 7 bmse001153 5 8 bmse001153 5 9 bmse001153 5 10 bmse001153 5 11 bmse001153 5 12 bmse001153 5 13 bmse001153 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 9.97 'relative height' bmse001153 5 2 9.09 'relative height' bmse001153 5 3 8.91 'relative height' bmse001153 5 4 7.22 'relative height' bmse001153 5 5 12.40 'relative height' bmse001153 5 6 -13.05 'relative height' bmse001153 5 7 -13.69 'relative height' bmse001153 5 8 -15.00 'relative height' bmse001153 5 9 -13.21 'relative height' bmse001153 5 10 -11.45 'relative height' bmse001153 5 11 -10.82 'relative height' bmse001153 5 12 -14.15 'relative height' bmse001153 5 13 12.56 'relative height' bmse001153 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 1 124.2952 bmse001153 5 2 1 123.8186 bmse001153 5 3 1 118.0811 bmse001153 5 4 1 116.2348 bmse001153 5 5 1 57.6596 bmse001153 5 6 1 50.6250 bmse001153 5 7 1 44.3551 bmse001153 5 8 1 44.2980 bmse001153 5 9 1 28.3350 bmse001153 5 10 1 26.9313 bmse001153 5 11 1 20.6422 bmse001153 5 12 1 16.5339 bmse001153 5 13 1 7.6674 bmse001153 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 bmse001153 _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 bmse001153 6 2 H 1 'Full H' 12.99 ppm bmse001153 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 bmse001153 6 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001153 6 2 bmse001153 6 3 bmse001153 6 4 bmse001153 6 5 bmse001153 6 6 bmse001153 6 7 bmse001153 6 8 bmse001153 6 9 bmse001153 6 10 bmse001153 6 11 bmse001153 6 12 bmse001153 6 13 bmse001153 6 14 bmse001153 6 15 bmse001153 6 16 bmse001153 6 17 bmse001153 6 18 bmse001153 6 19 bmse001153 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 125525.83 'absolute height' bmse001153 6 2 62721.00 'absolute height' bmse001153 6 3 133031.18 'absolute height' bmse001153 6 4 144777.74 'absolute height' bmse001153 6 5 219758.08 'absolute height' bmse001153 6 6 97520.97 'absolute height' bmse001153 6 7 143031.91 'absolute height' bmse001153 6 8 99733.32 'absolute height' bmse001153 6 9 280320.49 'absolute height' bmse001153 6 10 102949.13 'absolute height' bmse001153 6 11 73228.64 'absolute height' bmse001153 6 12 74545.20 'absolute height' bmse001153 6 13 77757.66 'absolute height' bmse001153 6 14 95508.79 'absolute height' bmse001153 6 15 87679.49 'absolute height' bmse001153 6 16 58082.22 'absolute height' bmse001153 6 17 73212.42 'absolute height' bmse001153 6 18 88119.55 'absolute height' bmse001153 6 19 171187.47 'absolute height' bmse001153 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 1 124.3002 bmse001153 6 1 2 7.3092 bmse001153 6 2 1 123.7439 bmse001153 6 2 2 7.2670 bmse001153 6 3 1 117.9819 bmse001153 6 3 2 7.4230 bmse001153 6 4 1 116.2334 bmse001153 6 4 2 8.3630 bmse001153 6 5 1 57.4939 bmse001153 6 5 2 3.9519 bmse001153 6 6 1 50.5014 bmse001153 6 6 2 3.2220 bmse001153 6 7 1 50.5877 bmse001153 6 7 2 3.3189 bmse001153 6 8 1 44.4153 bmse001153 6 8 2 2.4008 bmse001153 6 9 1 44.2427 bmse001153 6 9 2 2.5833 bmse001153 6 10 1 44.2858 bmse001153 6 10 2 2.6574 bmse001153 6 11 1 28.3026 bmse001153 6 11 2 1.6495 bmse001153 6 12 1 28.3026 bmse001153 6 12 2 2.0440 bmse001153 6 13 1 26.9098 bmse001153 6 13 2 1.0245 bmse001153 6 14 1 26.9596 bmse001153 6 14 2 1.4856 bmse001153 6 15 1 20.5430 bmse001153 6 15 2 1.3780 bmse001153 6 16 1 20.5430 bmse001153 6 16 2 1.7520 bmse001153 6 17 1 16.5140 bmse001153 6 17 2 2.4640 bmse001153 6 18 1 16.5140 bmse001153 6 18 2 2.8994 bmse001153 6 19 1 7.7098 bmse001153 6 19 2 0.9323 bmse001153 6 stop_ save_