######################### # 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 bmse001171 _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 bmse001171 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 bmse001171 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001171 1 2 bmse001171 1 3 bmse001171 1 4 bmse001171 1 5 bmse001171 1 6 bmse001171 1 7 bmse001171 1 8 bmse001171 1 9 bmse001171 1 10 bmse001171 1 11 bmse001171 1 12 bmse001171 1 13 bmse001171 1 14 bmse001171 1 15 bmse001171 1 16 bmse001171 1 17 bmse001171 1 18 bmse001171 1 19 bmse001171 1 20 bmse001171 1 21 bmse001171 1 22 bmse001171 1 23 bmse001171 1 24 bmse001171 1 25 bmse001171 1 26 bmse001171 1 27 bmse001171 1 28 bmse001171 1 29 bmse001171 1 30 bmse001171 1 31 bmse001171 1 32 bmse001171 1 33 bmse001171 1 34 bmse001171 1 35 bmse001171 1 36 bmse001171 1 37 bmse001171 1 38 bmse001171 1 39 bmse001171 1 40 bmse001171 1 41 bmse001171 1 42 bmse001171 1 43 bmse001171 1 44 bmse001171 1 45 bmse001171 1 46 bmse001171 1 47 bmse001171 1 48 bmse001171 1 49 bmse001171 1 50 bmse001171 1 51 bmse001171 1 52 bmse001171 1 53 bmse001171 1 54 bmse001171 1 55 bmse001171 1 56 bmse001171 1 57 bmse001171 1 58 bmse001171 1 59 bmse001171 1 60 bmse001171 1 61 bmse001171 1 62 bmse001171 1 63 bmse001171 1 64 bmse001171 1 65 bmse001171 1 66 bmse001171 1 67 bmse001171 1 68 bmse001171 1 69 bmse001171 1 70 bmse001171 1 71 bmse001171 1 72 bmse001171 1 73 bmse001171 1 74 bmse001171 1 75 bmse001171 1 76 bmse001171 1 77 bmse001171 1 78 bmse001171 1 79 bmse001171 1 80 bmse001171 1 81 bmse001171 1 82 bmse001171 1 83 bmse001171 1 84 bmse001171 1 85 bmse001171 1 86 bmse001171 1 87 bmse001171 1 88 bmse001171 1 89 bmse001171 1 90 bmse001171 1 91 bmse001171 1 92 bmse001171 1 93 bmse001171 1 94 bmse001171 1 95 bmse001171 1 96 bmse001171 1 97 bmse001171 1 98 bmse001171 1 99 bmse001171 1 100 bmse001171 1 101 bmse001171 1 102 bmse001171 1 103 bmse001171 1 104 bmse001171 1 105 bmse001171 1 106 bmse001171 1 107 bmse001171 1 108 bmse001171 1 109 bmse001171 1 110 bmse001171 1 111 bmse001171 1 112 bmse001171 1 113 bmse001171 1 114 bmse001171 1 115 bmse001171 1 116 bmse001171 1 117 bmse001171 1 118 bmse001171 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 0.28 'relative height' bmse001171 1 2 0.42 'relative height' bmse001171 1 3 0.29 'relative height' bmse001171 1 4 0.23 'relative height' bmse001171 1 5 2.08 'relative height' bmse001171 1 6 0.32 'relative height' bmse001171 1 7 0.34 'relative height' bmse001171 1 8 0.37 'relative height' bmse001171 1 9 0.58 'relative height' bmse001171 1 10 0.39 'relative height' bmse001171 1 11 0.36 'relative height' bmse001171 1 12 0.34 'relative height' bmse001171 1 13 0.38 'relative height' bmse001171 1 14 0.47 'relative height' bmse001171 1 15 15.00 'relative height' bmse001171 1 16 0.50 'relative height' bmse001171 1 17 0.41 'relative height' bmse001171 1 18 0.35 'relative height' bmse001171 1 19 0.29 'relative height' bmse001171 1 20 0.25 'relative height' bmse001171 1 21 0.24 'relative height' bmse001171 1 22 0.22 'relative height' bmse001171 1 23 0.27 'relative height' bmse001171 1 24 0.31 'relative height' bmse001171 1 25 0.54 'relative height' bmse001171 1 26 0.35 'relative height' bmse001171 1 27 0.22 'relative height' bmse001171 1 28 0.35 'relative height' bmse001171 1 29 0.34 'relative height' bmse001171 1 30 0.51 'relative height' bmse001171 1 31 0.84 'relative height' bmse001171 1 32 0.52 'relative height' bmse001171 1 33 0.54 'relative height' bmse001171 1 34 0.97 'relative height' bmse001171 1 35 0.82 'relative height' bmse001171 1 36 1.07 'relative height' bmse001171 1 37 1.21 'relative height' bmse001171 1 38 1.08 'relative height' bmse001171 1 39 0.41 'relative height' bmse001171 1 40 0.53 'relative height' bmse001171 1 41 0.90 'relative height' bmse001171 1 42 0.79 'relative height' bmse001171 1 43 1.47 'relative height' bmse001171 1 44 0.47 'relative height' bmse001171 1 45 0.68 'relative height' bmse001171 1 46 0.25 'relative height' bmse001171 1 47 0.78 'relative height' bmse001171 1 48 0.85 'relative height' bmse001171 1 49 0.64 'relative height' bmse001171 1 50 0.68 'relative height' bmse001171 1 51 0.24 'relative height' bmse001171 1 52 0.62 'relative height' bmse001171 1 53 0.35 'relative height' bmse001171 1 54 1.27 'relative height' bmse001171 1 55 0.76 'relative height' bmse001171 1 56 0.35 'relative height' bmse001171 1 57 0.63 'relative height' bmse001171 1 58 0.59 'relative height' bmse001171 1 59 0.70 'relative height' bmse001171 1 60 0.66 'relative height' bmse001171 1 61 0.64 'relative height' bmse001171 1 62 0.46 'relative height' bmse001171 1 63 0.54 'relative height' bmse001171 1 64 0.64 'relative height' bmse001171 1 65 0.67 'relative height' bmse001171 1 66 0.63 'relative height' bmse001171 1 67 0.39 'relative height' bmse001171 1 68 0.92 'relative height' bmse001171 1 69 1.01 'relative height' bmse001171 1 70 1.04 'relative height' bmse001171 1 71 0.95 'relative height' bmse001171 1 72 0.85 'relative height' bmse001171 1 73 0.43 'relative height' bmse001171 1 74 0.40 'relative height' bmse001171 1 75 0.44 'relative height' bmse001171 1 76 0.45 'relative height' bmse001171 1 77 0.28 'relative height' bmse001171 1 78 0.27 'relative height' bmse001171 1 79 0.33 'relative height' bmse001171 1 80 0.70 'relative height' bmse001171 1 81 0.70 'relative height' bmse001171 1 82 0.75 'relative height' bmse001171 1 83 0.55 'relative height' bmse001171 1 84 0.55 'relative height' bmse001171 1 85 0.66 'relative height' bmse001171 1 86 0.43 'relative height' bmse001171 1 87 0.42 'relative height' bmse001171 1 88 0.41 'relative height' bmse001171 1 89 0.55 'relative height' bmse001171 1 90 0.39 'relative height' bmse001171 1 91 0.67 'relative height' bmse001171 1 92 0.49 'relative height' bmse001171 1 93 0.57 'relative height' bmse001171 1 94 0.78 'relative height' bmse001171 1 95 0.84 'relative height' bmse001171 1 96 0.72 'relative height' bmse001171 1 97 0.85 'relative height' bmse001171 1 98 0.33 'relative height' bmse001171 1 99 0.44 'relative height' bmse001171 1 100 0.50 'relative height' bmse001171 1 101 0.60 'relative height' bmse001171 1 102 0.44 'relative height' bmse001171 1 103 0.29 'relative height' bmse001171 1 104 0.39 'relative height' bmse001171 1 105 0.38 'relative height' bmse001171 1 106 0.38 'relative height' bmse001171 1 107 0.52 'relative height' bmse001171 1 108 0.48 'relative height' bmse001171 1 109 0.36 'relative height' bmse001171 1 110 0.31 'relative height' bmse001171 1 111 0.36 'relative height' bmse001171 1 112 0.41 'relative height' bmse001171 1 113 0.70 'relative height' bmse001171 1 114 0.70 'relative height' bmse001171 1 115 0.36 'relative height' bmse001171 1 116 0.32 'relative height' bmse001171 1 117 11.01 'relative height' bmse001171 1 118 8.01 'relative height' bmse001171 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 3.6381 bmse001171 1 2 1 3.6285 bmse001171 1 3 1 3.6188 bmse001171 1 4 1 3.6064 bmse001171 1 5 1 2.8261 bmse001171 1 6 1 2.6834 bmse001171 1 7 1 2.6805 bmse001171 1 8 1 2.6620 bmse001171 1 9 1 2.6554 bmse001171 1 10 1 2.6503 bmse001171 1 11 1 2.6322 bmse001171 1 12 1 2.6264 bmse001171 1 13 1 2.2714 bmse001171 1 14 1 2.2705 bmse001171 1 15 1 2.2655 bmse001171 1 16 1 2.2605 bmse001171 1 17 1 2.2594 bmse001171 1 18 1 2.2585 bmse001171 1 19 1 2.2575 bmse001171 1 20 1 2.2565 bmse001171 1 21 1 2.2554 bmse001171 1 22 1 2.2545 bmse001171 1 23 1 1.8890 bmse001171 1 24 1 1.8703 bmse001171 1 25 1 1.8613 bmse001171 1 26 1 1.8524 bmse001171 1 27 1 1.8425 bmse001171 1 28 1 1.8333 bmse001171 1 29 1 1.8246 bmse001171 1 30 1 1.8149 bmse001171 1 31 1 1.8078 bmse001171 1 32 1 1.8009 bmse001171 1 33 1 1.7968 bmse001171 1 34 1 1.7911 bmse001171 1 35 1 1.7862 bmse001171 1 36 1 1.7791 bmse001171 1 37 1 1.7702 bmse001171 1 38 1 1.7665 bmse001171 1 39 1 1.7536 bmse001171 1 40 1 1.7491 bmse001171 1 41 1 1.7437 bmse001171 1 42 1 1.7405 bmse001171 1 43 1 1.7323 bmse001171 1 44 1 1.7238 bmse001171 1 45 1 1.7179 bmse001171 1 46 1 1.7050 bmse001171 1 47 1 1.6979 bmse001171 1 48 1 1.6893 bmse001171 1 49 1 1.6727 bmse001171 1 50 1 1.6641 bmse001171 1 51 1 1.6084 bmse001171 1 52 1 1.5960 bmse001171 1 53 1 1.5900 bmse001171 1 54 1 1.5774 bmse001171 1 55 1 1.5663 bmse001171 1 56 1 1.5604 bmse001171 1 57 1 1.5476 bmse001171 1 58 1 1.5397 bmse001171 1 59 1 1.5350 bmse001171 1 60 1 1.5319 bmse001171 1 61 1 1.5269 bmse001171 1 62 1 1.5189 bmse001171 1 63 1 1.5142 bmse001171 1 64 1 1.5089 bmse001171 1 65 1 1.5066 bmse001171 1 66 1 1.5017 bmse001171 1 67 1 1.4938 bmse001171 1 68 1 1.4715 bmse001171 1 69 1 1.4672 bmse001171 1 70 1 1.4598 bmse001171 1 71 1 1.4514 bmse001171 1 72 1 1.4464 bmse001171 1 73 1 1.4284 bmse001171 1 74 1 1.4233 bmse001171 1 75 1 1.4183 bmse001171 1 76 1 1.4157 bmse001171 1 77 1 1.4062 bmse001171 1 78 1 1.4013 bmse001171 1 79 1 1.3967 bmse001171 1 80 1 1.3903 bmse001171 1 81 1 1.3857 bmse001171 1 82 1 1.3828 bmse001171 1 83 1 1.3773 bmse001171 1 84 1 1.3655 bmse001171 1 85 1 1.3582 bmse001171 1 86 1 1.3524 bmse001171 1 87 1 1.3427 bmse001171 1 88 1 1.3404 bmse001171 1 89 1 1.3367 bmse001171 1 90 1 1.3304 bmse001171 1 91 1 1.3205 bmse001171 1 92 1 1.3145 bmse001171 1 93 1 1.3118 bmse001171 1 94 1 1.3081 bmse001171 1 95 1 1.2976 bmse001171 1 96 1 1.2901 bmse001171 1 97 1 1.2854 bmse001171 1 98 1 1.2726 bmse001171 1 99 1 1.2676 bmse001171 1 100 1 1.2638 bmse001171 1 101 1 1.2596 bmse001171 1 102 1 1.2556 bmse001171 1 103 1 1.2512 bmse001171 1 104 1 1.2332 bmse001171 1 105 1 1.2273 bmse001171 1 106 1 1.2257 bmse001171 1 107 1 1.2091 bmse001171 1 108 1 1.2010 bmse001171 1 109 1 1.1840 bmse001171 1 110 1 1.1763 bmse001171 1 111 1 1.0187 bmse001171 1 112 1 1.0119 bmse001171 1 113 1 0.9902 bmse001171 1 114 1 0.9834 bmse001171 1 115 1 0.9618 bmse001171 1 116 1 0.9550 bmse001171 1 117 1 0.9272 bmse001171 1 118 1 0.6940 bmse001171 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 bmse001171 _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 bmse001171 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 bmse001171 3 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001171 3 2 bmse001171 3 3 bmse001171 3 4 bmse001171 3 5 bmse001171 3 6 bmse001171 3 7 bmse001171 3 8 bmse001171 3 9 bmse001171 3 10 bmse001171 3 11 bmse001171 3 12 bmse001171 3 13 bmse001171 3 14 bmse001171 3 15 bmse001171 3 16 bmse001171 3 17 bmse001171 3 18 bmse001171 3 19 bmse001171 3 20 bmse001171 3 21 bmse001171 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 1.27 'relative height' bmse001171 3 2 3.20 'relative height' bmse001171 3 3 2.52 'relative height' bmse001171 3 4 4.62 'relative height' bmse001171 3 5 3.72 'relative height' bmse001171 3 6 4.24 'relative height' bmse001171 3 7 4.81 'relative height' bmse001171 3 8 2.71 'relative height' bmse001171 3 9 4.70 'relative height' bmse001171 3 10 2.83 'relative height' bmse001171 3 11 1.47 'relative height' bmse001171 3 12 3.23 'relative height' bmse001171 3 13 3.77 'relative height' bmse001171 3 14 3.46 'relative height' bmse001171 3 15 3.50 'relative height' bmse001171 3 16 3.61 'relative height' bmse001171 3 17 3.34 'relative height' bmse001171 3 18 2.34 'relative height' bmse001171 3 19 4.65 'relative height' bmse001171 3 20 2.52 'relative height' bmse001171 3 21 3.97 'relative height' bmse001171 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 1 211.9793 bmse001171 3 2 1 90.1213 bmse001171 3 3 1 71.7521 bmse001171 3 4 1 50.6036 bmse001171 3 5 1 48.5399 bmse001171 3 6 1 42.0219 bmse001171 3 7 1 40.1097 bmse001171 3 8 1 36.3606 bmse001171 3 9 1 35.6708 bmse001171 3 10 1 35.3526 bmse001171 3 11 1 34.5912 bmse001171 3 12 1 33.5540 bmse001171 3 13 1 30.4883 bmse001171 3 14 1 30.4429 bmse001171 3 15 1 27.9389 bmse001171 3 16 1 27.0587 bmse001171 3 17 1 26.5349 bmse001171 3 18 1 24.0068 bmse001171 3 19 1 23.3027 bmse001171 3 20 1 20.2609 bmse001171 3 21 1 15.5328 bmse001171 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 23 211.9793 1 20 1 1 1 BMET001171 C13 bmse001171 3 11 1 8 34.5912 1 5 1 1 1 BMET001171 C19 bmse001171 3 15 1 24 27.9389 1 21 1 1 1 BMET001171 C1 bmse001171 3 19 1 20 23.3027 1 17 1 1 1 BMET001171 C2 bmse001171 3 2 1 12 90.1213 1 9 1 1 1 BMET001171 C21 bmse001171 3 21 1 19 15.5328 1 16 1 1 1 BMET001171 C3 bmse001171 3 3 1 22 71.7521 1 19 1 1 1 BMET001171 C15 bmse001171 3 5 1 7 48.5399 1 4 1 1 1 BMET001171 C20 bmse001171 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 bmse001171 _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 bmse001171 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 bmse001171 4 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001171 4 2 bmse001171 4 3 bmse001171 4 4 bmse001171 4 5 bmse001171 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 13.44 'relative height' bmse001171 4 2 7.58 'relative height' bmse001171 4 3 9.23 'relative height' bmse001171 4 4 13.22 'relative height' bmse001171 4 5 15.00 'relative height' bmse001171 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 71.7508 bmse001171 4 2 1 50.5995 bmse001171 4 3 1 42.0204 bmse001171 4 4 1 40.1057 bmse001171 4 5 1 35.6688 bmse001171 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 bmse001171 _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 bmse001171 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 bmse001171 5 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001171 5 2 bmse001171 5 3 bmse001171 5 4 bmse001171 5 5 bmse001171 5 6 bmse001171 5 7 bmse001171 5 8 bmse001171 5 9 bmse001171 5 10 bmse001171 5 11 bmse001171 5 12 bmse001171 5 13 bmse001171 5 14 bmse001171 5 15 bmse001171 5 16 bmse001171 5 17 bmse001171 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 14.15 'relative height' bmse001171 5 2 8.43 'relative height' bmse001171 5 3 8.48 'relative height' bmse001171 5 4 13.56 'relative height' bmse001171 5 5 -13.56 'relative height' bmse001171 5 6 15.00 'relative height' bmse001171 5 7 -13.81 'relative height' bmse001171 5 8 -13.91 'relative height' bmse001171 5 9 -12.38 'relative height' bmse001171 5 10 -10.73 'relative height' bmse001171 5 11 12.02 'relative height' bmse001171 5 12 -11.37 'relative height' bmse001171 5 13 -7.22 'relative height' bmse001171 5 14 -10.53 'relative height' bmse001171 5 15 7.21 'relative height' bmse001171 5 16 -11.60 'relative height' bmse001171 5 17 7.92 'relative height' bmse001171 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 71.7496 bmse001171 5 2 1 50.5981 bmse001171 5 3 1 42.0191 bmse001171 5 4 1 40.1047 bmse001171 5 5 1 36.3543 bmse001171 5 6 1 35.6678 bmse001171 5 7 1 35.3497 bmse001171 5 8 1 33.5505 bmse001171 5 9 1 30.4860 bmse001171 5 10 1 30.4425 bmse001171 5 11 1 27.9354 bmse001171 5 12 1 27.0541 bmse001171 5 13 1 26.5304 bmse001171 5 14 1 24.0034 bmse001171 5 15 1 23.2979 bmse001171 5 16 1 20.2606 bmse001171 5 17 1 15.5292 bmse001171 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 bmse001171 _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 bmse001171 6 2 H 1 'Full H' 12.99 ppm bmse001171 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 bmse001171 6 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001171 6 2 bmse001171 6 3 bmse001171 6 4 bmse001171 6 5 bmse001171 6 6 bmse001171 6 7 bmse001171 6 8 bmse001171 6 9 bmse001171 6 10 bmse001171 6 11 bmse001171 6 12 bmse001171 6 13 bmse001171 6 14 bmse001171 6 15 bmse001171 6 16 bmse001171 6 17 bmse001171 6 18 bmse001171 6 19 bmse001171 6 20 bmse001171 6 21 bmse001171 6 22 bmse001171 6 23 bmse001171 6 24 bmse001171 6 25 bmse001171 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 98846.87 'absolute height' bmse001171 6 2 86405.07 'absolute height' bmse001171 6 3 67592.55 'absolute height' bmse001171 6 4 107959.42 'absolute height' bmse001171 6 5 99126.82 'absolute height' bmse001171 6 6 70025.80 'absolute height' bmse001171 6 7 103260.44 'absolute height' bmse001171 6 8 56495.39 'absolute height' bmse001171 6 9 85307.95 'absolute height' bmse001171 6 10 70113.29 'absolute height' bmse001171 6 11 79576.19 'absolute height' bmse001171 6 12 42777.63 'absolute height' bmse001171 6 13 106227.93 'absolute height' bmse001171 6 14 172000.30 'absolute height' bmse001171 6 15 330516.25 'absolute height' bmse001171 6 16 62884.30 'absolute height' bmse001171 6 17 69147.20 'absolute height' bmse001171 6 18 44324.63 'absolute height' bmse001171 6 19 82415.41 'absolute height' bmse001171 6 20 48657.36 'absolute height' bmse001171 6 21 62925.56 'absolute height' bmse001171 6 22 288615.25 'absolute height' bmse001171 6 23 53453.78 'absolute height' bmse001171 6 24 75194.43 'absolute height' bmse001171 6 25 349543.04 'absolute height' bmse001171 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 71.6595 bmse001171 6 1 2 3.6244 bmse001171 6 2 1 50.5006 bmse001171 6 2 2 1.7568 bmse001171 6 3 1 41.8790 bmse001171 6 3 2 1.4045 bmse001171 6 4 1 40.0805 bmse001171 6 4 2 1.4640 bmse001171 6 5 1 36.3807 bmse001171 6 5 2 1.5280 bmse001171 6 6 1 36.3807 bmse001171 6 6 2 1.7476 bmse001171 6 7 1 35.7127 bmse001171 6 7 2 1.4548 bmse001171 6 8 1 35.3017 bmse001171 6 8 2 0.9973 bmse001171 6 9 1 35.3530 bmse001171 6 9 2 1.7888 bmse001171 6 10 1 33.4004 bmse001171 6 10 2 1.5738 bmse001171 6 11 1 33.4004 bmse001171 6 11 2 2.6489 bmse001171 6 12 1 30.4714 bmse001171 6 12 2 1.2947 bmse001171 6 13 1 30.4201 bmse001171 6 13 2 1.3679 bmse001171 6 14 1 30.4714 bmse001171 6 14 2 1.6882 bmse001171 6 15 1 27.8508 bmse001171 6 15 2 2.2646 bmse001171 6 16 1 27.0800 bmse001171 6 16 2 1.2718 bmse001171 6 17 1 27.1314 bmse001171 6 17 2 1.8666 bmse001171 6 18 1 26.5148 bmse001171 6 18 2 1.1895 bmse001171 6 19 1 26.5148 bmse001171 6 19 2 1.4548 bmse001171 6 20 1 23.7914 bmse001171 6 20 2 1.2993 bmse001171 6 21 1 23.7400 bmse001171 6 21 2 1.7934 bmse001171 6 22 1 23.3289 bmse001171 6 22 2 0.9196 bmse001171 6 23 1 20.1430 bmse001171 6 23 2 1.2078 bmse001171 6 24 1 20.0916 bmse001171 6 24 2 1.5097 bmse001171 6 25 1 15.4156 bmse001171 6 25 2 0.6954 bmse001171 6 stop_ save_