######################### # 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 bmse001168 _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' 16.0307 ppm bmse001168 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 bmse001168 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001168 1 2 bmse001168 1 3 bmse001168 1 4 bmse001168 1 5 bmse001168 1 6 bmse001168 1 7 bmse001168 1 8 bmse001168 1 9 bmse001168 1 10 bmse001168 1 11 bmse001168 1 12 bmse001168 1 13 bmse001168 1 14 bmse001168 1 15 bmse001168 1 16 bmse001168 1 17 bmse001168 1 18 bmse001168 1 19 bmse001168 1 20 bmse001168 1 21 bmse001168 1 22 bmse001168 1 23 bmse001168 1 24 bmse001168 1 25 bmse001168 1 26 bmse001168 1 27 bmse001168 1 28 bmse001168 1 29 bmse001168 1 30 bmse001168 1 31 bmse001168 1 32 bmse001168 1 33 bmse001168 1 34 bmse001168 1 35 bmse001168 1 36 bmse001168 1 37 bmse001168 1 38 bmse001168 1 39 bmse001168 1 40 bmse001168 1 41 bmse001168 1 42 bmse001168 1 43 bmse001168 1 44 bmse001168 1 45 bmse001168 1 46 bmse001168 1 47 bmse001168 1 48 bmse001168 1 49 bmse001168 1 50 bmse001168 1 51 bmse001168 1 52 bmse001168 1 53 bmse001168 1 54 bmse001168 1 55 bmse001168 1 56 bmse001168 1 57 bmse001168 1 58 bmse001168 1 59 bmse001168 1 60 bmse001168 1 61 bmse001168 1 62 bmse001168 1 63 bmse001168 1 64 bmse001168 1 65 bmse001168 1 66 bmse001168 1 67 bmse001168 1 68 bmse001168 1 69 bmse001168 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 0.11 'relative height' bmse001168 1 2 0.02 'relative height' bmse001168 1 3 0.02 'relative height' bmse001168 1 4 0.01 'relative height' bmse001168 1 5 0.18 'relative height' bmse001168 1 6 0.18 'relative height' bmse001168 1 7 0.14 'relative height' bmse001168 1 8 0.13 'relative height' bmse001168 1 9 0.09 'relative height' bmse001168 1 10 0.04 'relative height' bmse001168 1 11 0.02 'relative height' bmse001168 1 12 0.12 'relative height' bmse001168 1 13 0.10 'relative height' bmse001168 1 14 0.28 'relative height' bmse001168 1 15 0.38 'relative height' bmse001168 1 16 0.31 'relative height' bmse001168 1 17 0.13 'relative height' bmse001168 1 18 0.03 'relative height' bmse001168 1 19 0.04 'relative height' bmse001168 1 20 0.02 'relative height' bmse001168 1 21 2.59 'relative height' bmse001168 1 22 0.02 'relative height' bmse001168 1 23 0.01 'relative height' bmse001168 1 24 0.04 'relative height' bmse001168 1 25 0.00 'relative height' bmse001168 1 26 0.26 'relative height' bmse001168 1 27 0.45 'relative height' bmse001168 1 28 0.28 'relative height' bmse001168 1 29 0.04 'relative height' bmse001168 1 30 0.02 'relative height' bmse001168 1 31 0.01 'relative height' bmse001168 1 32 0.01 'relative height' bmse001168 1 33 0.01 'relative height' bmse001168 1 34 0.01 'relative height' bmse001168 1 35 0.00 'relative height' bmse001168 1 36 0.01 'relative height' bmse001168 1 37 0.33 'relative height' bmse001168 1 38 0.35 'relative height' bmse001168 1 39 0.18 'relative height' bmse001168 1 40 0.04 'relative height' bmse001168 1 41 0.02 'relative height' bmse001168 1 42 0.03 'relative height' bmse001168 1 43 0.02 'relative height' bmse001168 1 44 0.07 'relative height' bmse001168 1 45 0.25 'relative height' bmse001168 1 46 0.70 'relative height' bmse001168 1 47 0.83 'relative height' bmse001168 1 48 9.45 'relative height' bmse001168 1 49 2.03 'relative height' bmse001168 1 50 0.66 'relative height' bmse001168 1 51 2.01 'relative height' bmse001168 1 52 0.02 'relative height' bmse001168 1 53 0.02 'relative height' bmse001168 1 54 0.01 'relative height' bmse001168 1 55 0.01 'relative height' bmse001168 1 56 0.02 'relative height' bmse001168 1 57 0.01 'relative height' bmse001168 1 58 0.01 'relative height' bmse001168 1 59 0.02 'relative height' bmse001168 1 60 0.02 'relative height' bmse001168 1 61 0.03 'relative height' bmse001168 1 62 0.03 'relative height' bmse001168 1 63 0.04 'relative height' bmse001168 1 64 0.86 'relative height' bmse001168 1 65 2.27 'relative height' bmse001168 1 66 1.01 'relative height' bmse001168 1 67 0.05 'relative height' bmse001168 1 68 0.04 'relative height' bmse001168 1 69 0.02 'relative height' bmse001168 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 4.3239 bmse001168 1 2 1 4.2750 bmse001168 1 3 1 4.2466 bmse001168 1 4 1 4.2171 bmse001168 1 5 1 4.0840 bmse001168 1 6 1 4.0765 bmse001168 1 7 1 4.0639 bmse001168 1 8 1 4.0515 bmse001168 1 9 1 4.0392 bmse001168 1 10 1 4.0270 bmse001168 1 11 1 4.0147 bmse001168 1 12 1 3.9545 bmse001168 1 13 1 3.8415 bmse001168 1 14 1 3.7658 bmse001168 1 15 1 3.7519 bmse001168 1 16 1 3.7378 bmse001168 1 17 1 3.7237 bmse001168 1 18 1 3.6883 bmse001168 1 19 1 3.6233 bmse001168 1 20 1 3.4570 bmse001168 1 21 1 3.3148 bmse001168 1 22 1 3.1685 bmse001168 1 23 1 2.9829 bmse001168 1 24 1 2.7701 bmse001168 1 25 1 2.4461 bmse001168 1 26 1 2.3395 bmse001168 1 27 1 2.3246 bmse001168 1 28 1 2.3096 bmse001168 1 29 1 2.2932 bmse001168 1 30 1 2.2774 bmse001168 1 31 1 2.2612 bmse001168 1 32 1 2.0924 bmse001168 1 33 1 2.0802 bmse001168 1 34 1 1.7389 bmse001168 1 35 1 1.6789 bmse001168 1 36 1 1.6641 bmse001168 1 37 1 1.5896 bmse001168 1 38 1 1.4876 bmse001168 1 39 1 1.4837 bmse001168 1 40 1 1.4458 bmse001168 1 41 1 1.4027 bmse001168 1 42 1 1.3893 bmse001168 1 43 1 1.3692 bmse001168 1 44 1 1.3564 bmse001168 1 45 1 1.3302 bmse001168 1 46 1 1.3192 bmse001168 1 47 1 1.3098 bmse001168 1 48 1 1.2743 bmse001168 1 49 1 1.2659 bmse001168 1 50 1 1.2517 bmse001168 1 51 1 1.2385 bmse001168 1 52 1 1.1527 bmse001168 1 53 1 1.1116 bmse001168 1 54 1 1.0996 bmse001168 1 55 1 1.0355 bmse001168 1 56 1 1.0216 bmse001168 1 57 1 1.0074 bmse001168 1 58 1 0.9853 bmse001168 1 59 1 0.9707 bmse001168 1 60 1 0.9552 bmse001168 1 61 1 0.9403 bmse001168 1 62 1 0.9336 bmse001168 1 63 1 0.9255 bmse001168 1 64 1 0.9124 bmse001168 1 65 1 0.8988 bmse001168 1 66 1 0.8846 bmse001168 1 67 1 0.8623 bmse001168 1 68 1 0.8516 bmse001168 1 69 1 0.8289 bmse001168 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 bmse001168 _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' 236.7742 ppm bmse001168 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 bmse001168 3 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001168 3 2 bmse001168 3 3 bmse001168 3 4 bmse001168 3 5 bmse001168 3 6 bmse001168 3 7 bmse001168 3 8 bmse001168 3 9 bmse001168 3 10 bmse001168 3 11 bmse001168 3 12 bmse001168 3 13 bmse001168 3 14 bmse001168 3 15 bmse001168 3 16 bmse001168 3 17 bmse001168 3 18 bmse001168 3 19 bmse001168 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 0.07 'relative height' bmse001168 3 2 0.02 'relative height' bmse001168 3 3 0.02 'relative height' bmse001168 3 4 0.02 'relative height' bmse001168 3 5 0.04 'relative height' bmse001168 3 6 0.05 'relative height' bmse001168 3 7 0.17 'relative height' bmse001168 3 8 0.07 'relative height' bmse001168 3 9 0.23 'relative height' bmse001168 3 10 0.50 'relative height' bmse001168 3 11 0.28 'relative height' bmse001168 3 12 0.18 'relative height' bmse001168 3 13 0.14 'relative height' bmse001168 3 14 0.25 'relative height' bmse001168 3 15 0.14 'relative height' bmse001168 3 16 0.13 'relative height' bmse001168 3 17 0.13 'relative height' bmse001168 3 18 0.37 'relative height' bmse001168 3 19 0.25 'relative height' bmse001168 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 1 173.9365 bmse001168 3 2 1 68.6239 bmse001168 3 3 1 66.0600 bmse001168 3 4 1 65.2010 bmse001168 3 5 1 64.4603 bmse001168 3 6 1 58.4916 bmse001168 3 7 1 54.2283 bmse001168 3 8 1 34.1303 bmse001168 3 9 1 31.9523 bmse001168 3 10 1 29.7797 bmse001168 3 11 1 29.7229 bmse001168 3 12 1 29.6659 bmse001168 3 13 1 29.4952 bmse001168 3 14 1 29.4146 bmse001168 3 15 1 29.3258 bmse001168 3 16 1 25.3723 bmse001168 3 17 1 24.9404 bmse001168 3 18 1 22.7141 bmse001168 3 19 1 14.1482 bmse001168 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 28 173.9365 1 19 1 1 1 BMET001168 C22 bmse001168 3 17 1 23 24.9404 1 14 1 1 1 BMET001168 C15 bmse001168 3 18 1 25 22.7141 1 16 1 1 1 BMET001168 C5 bmse001168 3 19 1 27 14.1482 1 18 1 1 1 BMET001168 C1 bmse001168 3 2 1 29 68.6239 1 20 1 1 1 BMET001168 C21 bmse001168 3 3 1 31 66.0600 1 22 1 1 1 BMET001168 C20 bmse001168 3 4 1 14 65.2010 1 5 1 1 1 BMET001168 C17 bmse001168 3 5 1 30 64.4603 1 21 1 1 1 BMET001168 C19 bmse001168 3 6 1 24 58.4916 1 15 1 1 1 BMET001168 C18 bmse001168 3 7 1 20 54.2283 1 11 1 1 1 BMET001168 C3 bmse001168 3 8 1 26 34.1303 1 17 1 1 1 BMET001168 C16 bmse001168 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 bmse001168 _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' 236.7742 ppm bmse001168 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 bmse001168 4 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001168 4 2 bmse001168 4 3 bmse001168 4 4 bmse001168 4 5 bmse001168 4 6 bmse001168 4 7 bmse001168 4 8 bmse001168 4 9 bmse001168 4 10 bmse001168 4 11 bmse001168 4 12 bmse001168 4 13 bmse001168 4 14 bmse001168 4 15 bmse001168 4 16 bmse001168 4 17 bmse001168 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 -26.44 'relative height' bmse001168 4 2 23.00 'relative height' bmse001168 4 3 20.18 'relative height' bmse001168 4 4 30.22 'relative height' bmse001168 4 5 21.82 'relative height' bmse001168 4 6 -234.18 'relative height' bmse001168 4 7 82.93 'relative height' bmse001168 4 8 228.46 'relative height' bmse001168 4 9 462.70 'relative height' bmse001168 4 10 257.64 'relative height' bmse001168 4 11 135.89 'relative height' bmse001168 4 12 124.95 'relative height' bmse001168 4 13 201.20 'relative height' bmse001168 4 14 122.55 'relative height' bmse001168 4 15 138.87 'relative height' bmse001168 4 16 231.18 'relative height' bmse001168 4 17 -286.50 'relative height' bmse001168 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 68.6911 bmse001168 4 2 1 67.1426 bmse001168 4 3 1 66.0598 bmse001168 4 4 1 65.1998 bmse001168 4 5 1 59.4639 bmse001168 4 6 1 54.2444 bmse001168 4 7 1 34.1485 bmse001168 4 8 1 31.9727 bmse001168 4 9 1 29.7972 bmse001168 4 10 1 29.7402 bmse001168 4 11 1 29.6836 bmse001168 4 12 1 29.5150 bmse001168 4 13 1 29.4357 bmse001168 4 14 1 29.3435 bmse001168 4 15 1 24.9585 bmse001168 4 16 1 22.7314 bmse001168 4 17 1 14.1667 bmse001168 4 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 bmse001168 _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' 165.6393 ppm bmse001168 6 2 H 1 'Full H' 13.3375 ppm bmse001168 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 bmse001168 6 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001168 6 2 bmse001168 6 3 bmse001168 6 4 bmse001168 6 5 bmse001168 6 6 bmse001168 6 7 bmse001168 6 8 bmse001168 6 9 bmse001168 6 10 bmse001168 6 11 bmse001168 6 12 bmse001168 6 13 bmse001168 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 14190.73 'absolute height' bmse001168 6 2 10536.08 'absolute height' bmse001168 6 3 10417.54 'absolute height' bmse001168 6 4 26432.13 'absolute height' bmse001168 6 5 29837.91 'absolute height' bmse001168 6 6 21909.57 'absolute height' bmse001168 6 7 259052.26 'absolute height' bmse001168 6 8 32311.76 'absolute height' bmse001168 6 9 34729.32 'absolute height' bmse001168 6 10 302421.02 'absolute height' bmse001168 6 11 31832.75 'absolute height' bmse001168 6 12 24500.78 'absolute height' bmse001168 6 13 48369.88 'absolute height' bmse001168 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 68.5187 bmse001168 6 1 2 3.9420 bmse001168 6 2 1 66.9722 bmse001168 6 2 2 3.9058 bmse001168 6 3 1 66.9722 bmse001168 6 3 2 3.8137 bmse001168 6 4 1 65.9412 bmse001168 6 4 2 3.7468 bmse001168 6 5 1 65.0820 bmse001168 6 5 2 4.0648 bmse001168 6 6 1 59.4115 bmse001168 6 6 2 4.3103 bmse001168 6 7 1 54.1706 bmse001168 6 7 2 3.2948 bmse001168 6 8 1 34.1511 bmse001168 6 8 2 2.3050 bmse001168 6 9 1 31.9941 bmse001168 6 9 2 1.2549 bmse001168 6 10 1 29.5676 bmse001168 6 10 2 1.2637 bmse001168 6 11 1 24.8494 bmse001168 6 11 2 1.5767 bmse001168 6 12 1 22.7823 bmse001168 6 12 2 1.2871 bmse001168 6 13 1 14.1098 bmse001168 6 13 2 0.8834 bmse001168 6 stop_ save_