######################### # 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 bmse001169 _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 bmse001169 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 bmse001169 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001169 1 2 bmse001169 1 3 bmse001169 1 4 bmse001169 1 5 bmse001169 1 6 bmse001169 1 7 bmse001169 1 8 bmse001169 1 9 bmse001169 1 10 bmse001169 1 11 bmse001169 1 12 bmse001169 1 13 bmse001169 1 14 bmse001169 1 15 bmse001169 1 16 bmse001169 1 17 bmse001169 1 18 bmse001169 1 19 bmse001169 1 20 bmse001169 1 21 bmse001169 1 22 bmse001169 1 23 bmse001169 1 24 bmse001169 1 25 bmse001169 1 26 bmse001169 1 27 bmse001169 1 28 bmse001169 1 29 bmse001169 1 30 bmse001169 1 31 bmse001169 1 32 bmse001169 1 33 bmse001169 1 34 bmse001169 1 35 bmse001169 1 36 bmse001169 1 37 bmse001169 1 38 bmse001169 1 39 bmse001169 1 40 bmse001169 1 41 bmse001169 1 42 bmse001169 1 43 bmse001169 1 44 bmse001169 1 45 bmse001169 1 46 bmse001169 1 47 bmse001169 1 48 bmse001169 1 49 bmse001169 1 50 bmse001169 1 51 bmse001169 1 52 bmse001169 1 53 bmse001169 1 54 bmse001169 1 55 bmse001169 1 56 bmse001169 1 57 bmse001169 1 58 bmse001169 1 59 bmse001169 1 60 bmse001169 1 61 bmse001169 1 62 bmse001169 1 63 bmse001169 1 64 bmse001169 1 65 bmse001169 1 66 bmse001169 1 67 bmse001169 1 68 bmse001169 1 69 bmse001169 1 70 bmse001169 1 71 bmse001169 1 72 bmse001169 1 73 bmse001169 1 74 bmse001169 1 75 bmse001169 1 76 bmse001169 1 77 bmse001169 1 78 bmse001169 1 79 bmse001169 1 80 bmse001169 1 81 bmse001169 1 82 bmse001169 1 83 bmse001169 1 84 bmse001169 1 85 bmse001169 1 86 bmse001169 1 87 bmse001169 1 88 bmse001169 1 89 bmse001169 1 90 bmse001169 1 91 bmse001169 1 92 bmse001169 1 93 bmse001169 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 -21.14 'relative height' bmse001169 1 2 80.87 'relative height' bmse001169 1 3 -17.39 'relative height' bmse001169 1 4 155.65 'relative height' bmse001169 1 5 216.14 'relative height' bmse001169 1 6 265.21 'relative height' bmse001169 1 7 118.43 'relative height' bmse001169 1 8 -22.99 'relative height' bmse001169 1 9 299.45 'relative height' bmse001169 1 10 -21.50 'relative height' bmse001169 1 11 605.63 'relative height' bmse001169 1 12 626.83 'relative height' bmse001169 1 13 -19.91 'relative height' bmse001169 1 14 647.04 'relative height' bmse001169 1 15 653.05 'relative height' bmse001169 1 16 717.51 'relative height' bmse001169 1 17 1000.74 'relative height' bmse001169 1 18 389.54 'relative height' bmse001169 1 19 566.20 'relative height' bmse001169 1 20 604.29 'relative height' bmse001169 1 21 369.12 'relative height' bmse001169 1 22 -23.46 'relative height' bmse001169 1 23 211.33 'relative height' bmse001169 1 24 508.49 'relative height' bmse001169 1 25 232.63 'relative height' bmse001169 1 26 544.59 'relative height' bmse001169 1 27 1338.42 'relative height' bmse001169 1 28 588.89 'relative height' bmse001169 1 29 913.45 'relative height' bmse001169 1 30 237.51 'relative height' bmse001169 1 31 242.44 'relative height' bmse001169 1 32 546.93 'relative height' bmse001169 1 33 682.98 'relative height' bmse001169 1 34 642.14 'relative height' bmse001169 1 35 715.19 'relative height' bmse001169 1 36 742.18 'relative height' bmse001169 1 37 914.27 'relative height' bmse001169 1 38 1097.89 'relative height' bmse001169 1 39 786.52 'relative height' bmse001169 1 40 419.15 'relative height' bmse001169 1 41 -20.73 'relative height' bmse001169 1 42 97.42 'relative height' bmse001169 1 43 122.88 'relative height' bmse001169 1 44 307.18 'relative height' bmse001169 1 45 389.54 'relative height' bmse001169 1 46 385.89 'relative height' bmse001169 1 47 387.25 'relative height' bmse001169 1 48 323.68 'relative height' bmse001169 1 49 470.28 'relative height' bmse001169 1 50 308.61 'relative height' bmse001169 1 51 160.86 'relative height' bmse001169 1 52 207.75 'relative height' bmse001169 1 53 108.16 'relative height' bmse001169 1 54 -23.81 'relative height' bmse001169 1 55 273.78 'relative height' bmse001169 1 56 297.74 'relative height' bmse001169 1 57 368.65 'relative height' bmse001169 1 58 462.34 'relative height' bmse001169 1 59 662.20 'relative height' bmse001169 1 60 558.82 'relative height' bmse001169 1 61 541.89 'relative height' bmse001169 1 62 568.90 'relative height' bmse001169 1 63 501.73 'relative height' bmse001169 1 64 445.78 'relative height' bmse001169 1 65 280.78 'relative height' bmse001169 1 66 234.00 'relative height' bmse001169 1 67 258.67 'relative height' bmse001169 1 68 294.90 'relative height' bmse001169 1 69 148.24 'relative height' bmse001169 1 70 157.32 'relative height' bmse001169 1 71 601.38 'relative height' bmse001169 1 72 430.06 'relative height' bmse001169 1 73 492.21 'relative height' bmse001169 1 74 78.96 'relative height' bmse001169 1 75 -22.48 'relative height' bmse001169 1 76 641.66 'relative height' bmse001169 1 77 549.43 'relative height' bmse001169 1 78 -18.27 'relative height' bmse001169 1 79 95.63 'relative height' bmse001169 1 80 105.54 'relative height' bmse001169 1 81 303.98 'relative height' bmse001169 1 82 5328.36 'relative height' bmse001169 1 83 -17.32 'relative height' bmse001169 1 84 271.83 'relative height' bmse001169 1 85 265.25 'relative height' bmse001169 1 86 466.21 'relative height' bmse001169 1 87 436.02 'relative height' bmse001169 1 88 205.69 'relative height' bmse001169 1 89 177.39 'relative height' bmse001169 1 90 -31.42 'relative height' bmse001169 1 91 4333.11 'relative height' bmse001169 1 92 -20.40 'relative height' bmse001169 1 93 204.03 'relative height' bmse001169 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 4.5055 bmse001169 1 2 1 3.6562 bmse001169 1 3 1 3.5904 bmse001169 1 4 1 3.5406 bmse001169 1 5 1 3.5284 bmse001169 1 6 1 3.5193 bmse001169 1 7 1 3.4977 bmse001169 1 8 1 3.4469 bmse001169 1 9 1 2.9143 bmse001169 1 10 1 2.7368 bmse001169 1 11 1 2.6553 bmse001169 1 12 1 2.6329 bmse001169 1 13 1 2.5932 bmse001169 1 14 1 2.5383 bmse001169 1 15 1 2.5265 bmse001169 1 16 1 2.5204 bmse001169 1 17 1 2.5138 bmse001169 1 18 1 2.4991 bmse001169 1 19 1 2.4920 bmse001169 1 20 1 2.4862 bmse001169 1 21 1 2.4692 bmse001169 1 22 1 2.4342 bmse001169 1 23 1 2.2462 bmse001169 1 24 1 2.2279 bmse001169 1 25 1 2.2188 bmse001169 1 26 1 2.2083 bmse001169 1 27 1 2.1883 bmse001169 1 28 1 2.1716 bmse001169 1 29 1 2.1634 bmse001169 1 30 1 2.1225 bmse001169 1 31 1 2.1098 bmse001169 1 32 1 2.0915 bmse001169 1 33 1 2.0791 bmse001169 1 34 1 2.0746 bmse001169 1 35 1 2.0701 bmse001169 1 36 1 2.0667 bmse001169 1 37 1 2.0623 bmse001169 1 38 1 2.0579 bmse001169 1 39 1 2.0536 bmse001169 1 40 1 2.0493 bmse001169 1 41 1 2.0214 bmse001169 1 42 1 1.9977 bmse001169 1 43 1 1.9897 bmse001169 1 44 1 1.9746 bmse001169 1 45 1 1.9671 bmse001169 1 46 1 1.9519 bmse001169 1 47 1 1.9441 bmse001169 1 48 1 1.9394 bmse001169 1 49 1 1.9294 bmse001169 1 50 1 1.9206 bmse001169 1 51 1 1.9109 bmse001169 1 52 1 1.9018 bmse001169 1 53 1 1.8927 bmse001169 1 54 1 1.7717 bmse001169 1 55 1 1.7314 bmse001169 1 56 1 1.7261 bmse001169 1 57 1 1.7172 bmse001169 1 58 1 1.7051 bmse001169 1 59 1 1.6993 bmse001169 1 60 1 1.6925 bmse001169 1 61 1 1.6849 bmse001169 1 62 1 1.6744 bmse001169 1 63 1 1.6626 bmse001169 1 64 1 1.6585 bmse001169 1 65 1 1.6497 bmse001169 1 66 1 1.6365 bmse001169 1 67 1 1.5737 bmse001169 1 68 1 1.5490 bmse001169 1 69 1 1.5288 bmse001169 1 70 1 1.5206 bmse001169 1 71 1 1.4950 bmse001169 1 72 1 1.4774 bmse001169 1 73 1 1.4694 bmse001169 1 74 1 1.4426 bmse001169 1 75 1 1.3858 bmse001169 1 76 1 1.3264 bmse001169 1 77 1 1.2988 bmse001169 1 78 1 1.2606 bmse001169 1 79 1 1.2366 bmse001169 1 80 1 1.2303 bmse001169 1 81 1 1.2083 bmse001169 1 82 1 1.1610 bmse001169 1 83 1 1.0470 bmse001169 1 84 1 1.0073 bmse001169 1 85 1 1.0007 bmse001169 1 86 1 0.9789 bmse001169 1 87 1 0.9722 bmse001169 1 88 1 0.9504 bmse001169 1 89 1 0.9438 bmse001169 1 90 1 0.7954 bmse001169 1 91 1 0.7655 bmse001169 1 92 1 0.0298 bmse001169 1 93 1 -0.0005 bmse001169 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 bmse001169 _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 bmse001169 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 bmse001169 3 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001169 3 2 bmse001169 3 3 bmse001169 3 4 bmse001169 3 5 bmse001169 3 6 bmse001169 3 7 bmse001169 3 8 bmse001169 3 9 bmse001169 3 10 bmse001169 3 11 bmse001169 3 12 bmse001169 3 13 bmse001169 3 14 bmse001169 3 15 bmse001169 3 16 bmse001169 3 17 bmse001169 3 18 bmse001169 3 19 bmse001169 3 20 bmse001169 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 0.73 'relative height' bmse001169 3 2 0.86 'relative height' bmse001169 3 3 0.21 'relative height' bmse001169 3 4 0.39 'relative height' bmse001169 3 5 2.21 'relative height' bmse001169 3 6 1.90 'relative height' bmse001169 3 7 1.68 'relative height' bmse001169 3 8 2.15 'relative height' bmse001169 3 9 0.31 'relative height' bmse001169 3 10 0.49 'relative height' bmse001169 3 11 1.37 'relative height' bmse001169 3 12 2.15 'relative height' bmse001169 3 13 1.33 'relative height' bmse001169 3 14 0.86 'relative height' bmse001169 3 15 0.49 'relative height' bmse001169 3 16 1.93 'relative height' bmse001169 3 17 1.93 'relative height' bmse001169 3 18 2.00 'relative height' bmse001169 3 19 2.12 'relative height' bmse001169 3 20 2.24 'relative height' bmse001169 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 1 217.3752 bmse001169 3 2 1 209.9009 bmse001169 3 3 1 71.2966 bmse001169 3 4 1 71.1729 bmse001169 3 5 1 52.6351 bmse001169 3 6 1 51.1692 bmse001169 3 7 1 50.5643 bmse001169 3 8 1 43.9396 bmse001169 3 9 1 37.3223 bmse001169 3 10 1 37.2868 bmse001169 3 11 1 37.2151 bmse001169 3 12 1 36.3973 bmse001169 3 13 1 35.4671 bmse001169 3 14 1 35.0875 bmse001169 3 15 1 31.7409 bmse001169 3 16 1 27.2916 bmse001169 3 17 1 26.4802 bmse001169 3 18 1 23.6499 bmse001169 3 19 1 22.1170 bmse001169 3 20 1 14.8631 bmse001169 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 19 217.3752 1 16 1 1 1 BMET001169 C16 bmse001169 3 10 1 18 37.2868 1 15 1 1 1 BMET001169 C7 bmse001169 3 11 1 5 37.2151 1 2 1 1 1 BMET001169 C13 bmse001169 3 12 1 21 36.3973 1 18 1 1 1 BMET001169 C6 bmse001169 3 13 1 12 35.4671 1 9 1 1 1 BMET001169 C8 bmse001169 3 14 1 4 35.0875 1 1 1 1 1 BMET001169 C18 bmse001169 3 15 1 16 31.7409 1 13 1 1 1 BMET001169 C9 bmse001169 3 16 1 11 27.2916 1 8 1 1 1 BMET001169 C3 bmse001169 3 17 1 10 26.4802 1 7 1 1 1 BMET001169 C4 bmse001169 3 18 1 17 23.6499 1 14 1 1 1 BMET001169 C1 bmse001169 3 19 1 15 22.1170 1 12 1 1 1 BMET001169 C5 bmse001169 3 2 1 14 209.9009 1 11 1 1 1 BMET001169 C15 bmse001169 3 4 1 20 71.1729 1 17 1 1 1 BMET001169 C12 bmse001169 3 5 1 6 52.6351 1 3 1 1 1 BMET001169 C17 bmse001169 3 6 1 13 51.1692 1 10 1 1 1 BMET001169 C10 bmse001169 3 7 1 7 50.5643 1 4 1 1 1 BMET001169 C14 bmse001169 3 8 1 8 43.9396 1 5 1 1 1 BMET001169 C11 bmse001169 3 9 1 9 37.3223 1 6 1 1 1 BMET001169 C19 bmse001169 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 bmse001169 _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 bmse001169 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 bmse001169 4 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001169 4 2 bmse001169 4 3 bmse001169 4 4 bmse001169 4 5 bmse001169 4 6 bmse001169 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 1.20 'relative height' bmse001169 4 2 2.21 'relative height' bmse001169 4 3 14.52 'relative height' bmse001169 4 4 10.64 'relative height' bmse001169 4 5 11.26 'relative height' bmse001169 4 6 15.00 'relative height' bmse001169 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 71.2863 bmse001169 4 2 1 71.1618 bmse001169 4 3 1 52.6249 bmse001169 4 4 1 50.5577 bmse001169 4 5 1 43.9309 bmse001169 4 6 1 37.2036 bmse001169 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 bmse001169 _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 bmse001169 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 bmse001169 5 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001169 5 2 bmse001169 5 3 bmse001169 5 4 bmse001169 5 5 bmse001169 5 6 bmse001169 5 7 bmse001169 5 8 bmse001169 5 9 bmse001169 5 10 bmse001169 5 11 bmse001169 5 12 bmse001169 5 13 bmse001169 5 14 bmse001169 5 15 bmse001169 5 16 bmse001169 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 0.99 'relative height' bmse001169 5 2 1.91 'relative height' bmse001169 5 3 11.33 'relative height' bmse001169 5 4 -15.00 'relative height' bmse001169 5 5 8.06 'relative height' bmse001169 5 6 8.78 'relative height' bmse001169 5 7 -3.06 'relative height' bmse001169 5 8 12.33 'relative height' bmse001169 5 9 -13.11 'relative height' bmse001169 5 10 -12.27 'relative height' bmse001169 5 11 -2.94 'relative height' bmse001169 5 12 -11.08 'relative height' bmse001169 5 13 -11.57 'relative height' bmse001169 5 14 11.51 'relative height' bmse001169 5 15 -13.15 'relative height' bmse001169 5 16 12.62 'relative height' bmse001169 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 71.3114 bmse001169 5 2 1 71.1873 bmse001169 5 3 1 52.6515 bmse001169 5 4 1 51.1848 bmse001169 5 5 1 50.5838 bmse001169 5 6 1 43.9571 bmse001169 5 7 1 37.3021 bmse001169 5 8 1 37.2303 bmse001169 5 9 1 36.4138 bmse001169 5 10 1 35.4819 bmse001169 5 11 1 31.7564 bmse001169 5 12 1 27.3078 bmse001169 5 13 1 26.4987 bmse001169 5 14 1 23.6665 bmse001169 5 15 1 22.1342 bmse001169 5 16 1 14.8791 bmse001169 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 bmse001169 _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 bmse001169 6 2 H 1 'Full H' 12.99 ppm bmse001169 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 bmse001169 6 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001169 6 2 bmse001169 6 3 bmse001169 6 4 bmse001169 6 5 bmse001169 6 6 bmse001169 6 7 bmse001169 6 8 bmse001169 6 9 bmse001169 6 10 bmse001169 6 11 bmse001169 6 12 bmse001169 6 13 bmse001169 6 14 bmse001169 6 15 bmse001169 6 16 bmse001169 6 17 bmse001169 6 18 bmse001169 6 19 bmse001169 6 20 bmse001169 6 21 bmse001169 6 22 bmse001169 6 23 bmse001169 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 118604.99 'absolute height' bmse001169 6 2 177392.84 'absolute height' bmse001169 6 3 165377.61 'absolute height' bmse001169 6 4 179449.66 'absolute height' bmse001169 6 5 138370.45 'absolute height' bmse001169 6 6 120917.66 'absolute height' bmse001169 6 7 129784.89 'absolute height' bmse001169 6 8 88416.71 'absolute height' bmse001169 6 9 81341.93 'absolute height' bmse001169 6 10 97772.19 'absolute height' bmse001169 6 11 141772.98 'absolute height' bmse001169 6 12 111873.92 'absolute height' bmse001169 6 13 135014.91 'absolute height' bmse001169 6 14 94874.75 'absolute height' bmse001169 6 15 520310.13 'absolute height' bmse001169 6 16 488605.43 'absolute height' bmse001169 6 17 88408.84 'absolute height' bmse001169 6 18 98759.13 'absolute height' bmse001169 6 19 108183.97 'absolute height' bmse001169 6 20 124224.41 'absolute height' bmse001169 6 21 84259.31 'absolute height' bmse001169 6 22 131187.67 'absolute height' bmse001169 6 23 98228.65 'absolute height' bmse001169 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 71.1227 bmse001169 6 1 2 3.5192 bmse001169 6 2 1 52.5338 bmse001169 6 2 2 2.6491 bmse001169 6 3 1 51.1756 bmse001169 6 3 2 2.5277 bmse001169 6 4 1 50.8603 bmse001169 6 4 2 2.1842 bmse001169 6 5 1 43.8543 bmse001169 6 5 2 1.3146 bmse001169 6 6 1 35.4287 bmse001169 6 6 2 0.9827 bmse001169 6 7 1 35.4517 bmse001169 6 7 2 2.5089 bmse001169 6 8 1 36.5337 bmse001169 6 8 2 2.4958 bmse001169 6 9 1 36.4877 bmse001169 6 9 2 2.2030 bmse001169 6 10 1 37.2704 bmse001169 6 10 2 1.9589 bmse001169 6 11 1 37.3164 bmse001169 6 11 2 1.4806 bmse001169 6 12 1 37.3164 bmse001169 6 12 2 1.6693 bmse001169 6 13 1 31.7240 bmse001169 6 13 2 1.5658 bmse001169 6 14 1 31.7688 bmse001169 6 14 2 1.1946 bmse001169 6 15 1 23.6586 bmse001169 6 15 2 1.1637 bmse001169 6 16 1 14.9211 bmse001169 6 16 2 0.7771 bmse001169 6 17 1 22.0007 bmse001169 6 17 2 1.6779 bmse001169 6 18 1 22.0007 bmse001169 6 18 2 2.0993 bmse001169 6 19 1 27.3777 bmse001169 6 19 2 1.9331 bmse001169 6 20 1 27.3329 bmse001169 6 20 2 1.3184 bmse001169 6 21 1 26.3919 bmse001169 6 21 2 1.4846 bmse001169 6 22 1 26.3471 bmse001169 6 22 2 1.7166 bmse001169 6 23 1 29.9765 bmse001169 6 23 2 2.0607 bmse001169 6 stop_ save_