######################### # 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 bmse001149 _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 bmse001149 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 bmse001149 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001149 1 2 bmse001149 1 3 bmse001149 1 4 bmse001149 1 5 bmse001149 1 6 bmse001149 1 7 bmse001149 1 8 bmse001149 1 9 bmse001149 1 10 bmse001149 1 11 bmse001149 1 12 bmse001149 1 13 bmse001149 1 14 bmse001149 1 15 bmse001149 1 16 bmse001149 1 17 bmse001149 1 18 bmse001149 1 19 bmse001149 1 20 bmse001149 1 21 bmse001149 1 22 bmse001149 1 23 bmse001149 1 24 bmse001149 1 25 bmse001149 1 26 bmse001149 1 27 bmse001149 1 28 bmse001149 1 29 bmse001149 1 30 bmse001149 1 31 bmse001149 1 32 bmse001149 1 33 bmse001149 1 34 bmse001149 1 35 bmse001149 1 36 bmse001149 1 37 bmse001149 1 38 bmse001149 1 39 bmse001149 1 40 bmse001149 1 41 bmse001149 1 42 bmse001149 1 43 bmse001149 1 44 bmse001149 1 45 bmse001149 1 46 bmse001149 1 47 bmse001149 1 48 bmse001149 1 49 bmse001149 1 50 bmse001149 1 51 bmse001149 1 52 bmse001149 1 53 bmse001149 1 54 bmse001149 1 55 bmse001149 1 56 bmse001149 1 57 bmse001149 1 58 bmse001149 1 59 bmse001149 1 60 bmse001149 1 61 bmse001149 1 62 bmse001149 1 63 bmse001149 1 64 bmse001149 1 65 bmse001149 1 66 bmse001149 1 67 bmse001149 1 68 bmse001149 1 69 bmse001149 1 70 bmse001149 1 71 bmse001149 1 72 bmse001149 1 73 bmse001149 1 74 bmse001149 1 75 bmse001149 1 76 bmse001149 1 77 bmse001149 1 78 bmse001149 1 79 bmse001149 1 80 bmse001149 1 81 bmse001149 1 82 bmse001149 1 83 bmse001149 1 84 bmse001149 1 85 bmse001149 1 86 bmse001149 1 87 bmse001149 1 88 bmse001149 1 89 bmse001149 1 90 bmse001149 1 91 bmse001149 1 92 bmse001149 1 93 bmse001149 1 94 bmse001149 1 95 bmse001149 1 96 bmse001149 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 1.09 'relative height' bmse001149 1 2 1.24 'relative height' bmse001149 1 3 1.32 'relative height' bmse001149 1 4 0.71 'relative height' bmse001149 1 5 0.79 'relative height' bmse001149 1 6 0.66 'relative height' bmse001149 1 7 0.74 'relative height' bmse001149 1 8 1.40 'relative height' bmse001149 1 9 1.22 'relative height' bmse001149 1 10 0.17 'relative height' bmse001149 1 11 15.00 'relative height' bmse001149 1 12 0.41 'relative height' bmse001149 1 13 1.09 'relative height' bmse001149 1 14 1.06 'relative height' bmse001149 1 15 3.59 'relative height' bmse001149 1 16 0.19 'relative height' bmse001149 1 17 0.43 'relative height' bmse001149 1 18 0.46 'relative height' bmse001149 1 19 0.61 'relative height' bmse001149 1 20 0.87 'relative height' bmse001149 1 21 0.81 'relative height' bmse001149 1 22 0.65 'relative height' bmse001149 1 23 0.58 'relative height' bmse001149 1 24 0.56 'relative height' bmse001149 1 25 0.52 'relative height' bmse001149 1 26 0.48 'relative height' bmse001149 1 27 0.25 'relative height' bmse001149 1 28 0.22 'relative height' bmse001149 1 29 0.45 'relative height' bmse001149 1 30 0.38 'relative height' bmse001149 1 31 0.26 'relative height' bmse001149 1 32 0.23 'relative height' bmse001149 1 33 0.42 'relative height' bmse001149 1 34 0.48 'relative height' bmse001149 1 35 0.56 'relative height' bmse001149 1 36 0.49 'relative height' bmse001149 1 37 0.60 'relative height' bmse001149 1 38 0.50 'relative height' bmse001149 1 39 0.41 'relative height' bmse001149 1 40 0.40 'relative height' bmse001149 1 41 2.37 'relative height' bmse001149 1 42 0.27 'relative height' bmse001149 1 43 0.26 'relative height' bmse001149 1 44 0.61 'relative height' bmse001149 1 45 0.59 'relative height' bmse001149 1 46 0.79 'relative height' bmse001149 1 47 0.70 'relative height' bmse001149 1 48 0.37 'relative height' bmse001149 1 49 0.44 'relative height' bmse001149 1 50 0.39 'relative height' bmse001149 1 51 0.42 'relative height' bmse001149 1 52 0.23 'relative height' bmse001149 1 53 0.19 'relative height' bmse001149 1 54 0.20 'relative height' bmse001149 1 55 0.26 'relative height' bmse001149 1 56 0.27 'relative height' bmse001149 1 57 0.43 'relative height' bmse001149 1 58 0.36 'relative height' bmse001149 1 59 0.38 'relative height' bmse001149 1 60 0.45 'relative height' bmse001149 1 61 0.36 'relative height' bmse001149 1 62 0.20 'relative height' bmse001149 1 63 0.29 'relative height' bmse001149 1 64 0.28 'relative height' bmse001149 1 65 0.47 'relative height' bmse001149 1 66 0.76 'relative height' bmse001149 1 67 0.81 'relative height' bmse001149 1 68 0.58 'relative height' bmse001149 1 69 1.12 'relative height' bmse001149 1 70 0.51 'relative height' bmse001149 1 71 0.46 'relative height' bmse001149 1 72 0.49 'relative height' bmse001149 1 73 0.37 'relative height' bmse001149 1 74 1.19 'relative height' bmse001149 1 75 0.24 'relative height' bmse001149 1 76 0.25 'relative height' bmse001149 1 77 0.55 'relative height' bmse001149 1 78 0.50 'relative height' bmse001149 1 79 0.67 'relative height' bmse001149 1 80 0.54 'relative height' bmse001149 1 81 0.67 'relative height' bmse001149 1 82 0.27 'relative height' bmse001149 1 83 1.12 'relative height' bmse001149 1 84 0.70 'relative height' bmse001149 1 85 0.72 'relative height' bmse001149 1 86 1.21 'relative height' bmse001149 1 87 0.69 'relative height' bmse001149 1 88 0.39 'relative height' bmse001149 1 89 0.61 'relative height' bmse001149 1 90 0.57 'relative height' bmse001149 1 91 0.58 'relative height' bmse001149 1 92 0.39 'relative height' bmse001149 1 93 0.40 'relative height' bmse001149 1 94 0.16 'relative height' bmse001149 1 95 0.15 'relative height' bmse001149 1 96 9.74 'relative height' bmse001149 1 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 7.2555 bmse001149 1 2 1 7.2259 bmse001149 1 3 1 7.2087 bmse001149 1 4 1 6.7280 bmse001149 1 5 1 6.7225 bmse001149 1 6 1 6.7109 bmse001149 1 7 1 6.7053 bmse001149 1 8 1 6.6354 bmse001149 1 9 1 6.6300 bmse001149 1 10 1 3.7867 bmse001149 1 11 1 3.7776 bmse001149 1 12 1 2.8757 bmse001149 1 13 1 2.8540 bmse001149 1 14 1 2.8444 bmse001149 1 15 1 2.6077 bmse001149 1 16 1 2.3932 bmse001149 1 17 1 2.3848 bmse001149 1 18 1 2.3791 bmse001149 1 19 1 2.3680 bmse001149 1 20 1 2.3572 bmse001149 1 21 1 2.3492 bmse001149 1 22 1 2.3405 bmse001149 1 23 1 2.3379 bmse001149 1 24 1 2.3295 bmse001149 1 25 1 2.3215 bmse001149 1 26 1 2.3101 bmse001149 1 27 1 2.2556 bmse001149 1 28 1 2.2470 bmse001149 1 29 1 2.2325 bmse001149 1 30 1 2.2253 bmse001149 1 31 1 2.2109 bmse001149 1 32 1 2.2028 bmse001149 1 33 1 2.0533 bmse001149 1 34 1 2.0456 bmse001149 1 35 1 2.0292 bmse001149 1 36 1 2.0259 bmse001149 1 37 1 2.0213 bmse001149 1 38 1 2.0181 bmse001149 1 39 1 2.0018 bmse001149 1 40 1 1.9938 bmse001149 1 41 1 1.9565 bmse001149 1 42 1 1.9448 bmse001149 1 43 1 1.9362 bmse001149 1 44 1 1.9188 bmse001149 1 45 1 1.9103 bmse001149 1 46 1 1.8917 bmse001149 1 47 1 1.8853 bmse001149 1 48 1 1.8773 bmse001149 1 49 1 1.8722 bmse001149 1 50 1 1.8665 bmse001149 1 51 1 1.8605 bmse001149 1 52 1 1.8557 bmse001149 1 53 1 1.8281 bmse001149 1 54 1 1.8201 bmse001149 1 55 1 1.8128 bmse001149 1 56 1 1.8087 bmse001149 1 57 1 1.8042 bmse001149 1 58 1 1.7939 bmse001149 1 59 1 1.7881 bmse001149 1 60 1 1.7853 bmse001149 1 61 1 1.7806 bmse001149 1 62 1 1.7773 bmse001149 1 63 1 1.7693 bmse001149 1 64 1 1.7615 bmse001149 1 65 1 1.7486 bmse001149 1 66 1 1.7408 bmse001149 1 67 1 1.7360 bmse001149 1 68 1 1.7225 bmse001149 1 69 1 1.7152 bmse001149 1 70 1 1.7103 bmse001149 1 71 1 1.6990 bmse001149 1 72 1 1.6922 bmse001149 1 73 1 1.6769 bmse001149 1 74 1 1.6143 bmse001149 1 75 1 1.5263 bmse001149 1 76 1 1.5182 bmse001149 1 77 1 1.4998 bmse001149 1 78 1 1.4917 bmse001149 1 79 1 1.4751 bmse001149 1 80 1 1.4672 bmse001149 1 81 1 1.4490 bmse001149 1 82 1 1.4408 bmse001149 1 83 1 1.4315 bmse001149 1 84 1 1.4260 bmse001149 1 85 1 1.4207 bmse001149 1 86 1 1.4082 bmse001149 1 87 1 1.3967 bmse001149 1 88 1 1.3875 bmse001149 1 89 1 1.3842 bmse001149 1 90 1 1.3729 bmse001149 1 91 1 1.3710 bmse001149 1 92 1 1.3620 bmse001149 1 93 1 1.3481 bmse001149 1 94 1 1.3386 bmse001149 1 95 1 1.3248 bmse001149 1 96 1 0.8820 bmse001149 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 bmse001149 _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 bmse001149 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 bmse001149 3 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001149 3 2 bmse001149 3 3 bmse001149 3 4 bmse001149 3 5 bmse001149 3 6 bmse001149 3 7 bmse001149 3 8 bmse001149 3 9 bmse001149 3 10 bmse001149 3 11 bmse001149 3 12 bmse001149 3 13 bmse001149 3 14 bmse001149 3 15 bmse001149 3 16 bmse001149 3 17 bmse001149 3 18 bmse001149 3 19 bmse001149 3 20 bmse001149 3 21 bmse001149 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 1.67 'relative height' bmse001149 3 2 2.08 'relative height' bmse001149 3 3 1.88 'relative height' bmse001149 3 4 3.41 'relative height' bmse001149 3 5 4.15 'relative height' bmse001149 3 6 3.84 'relative height' bmse001149 3 7 0.94 'relative height' bmse001149 3 8 2.48 'relative height' bmse001149 3 9 3.58 'relative height' bmse001149 3 10 4.09 'relative height' bmse001149 3 11 3.33 'relative height' bmse001149 3 12 3.24 'relative height' bmse001149 3 13 4.21 'relative height' bmse001149 3 14 3.04 'relative height' bmse001149 3 15 2.90 'relative height' bmse001149 3 16 3.55 'relative height' bmse001149 3 17 2.59 'relative height' bmse001149 3 18 3.31 'relative height' bmse001149 3 19 3.51 'relative height' bmse001149 3 20 3.40 'relative height' bmse001149 3 21 2.42 'relative height' bmse001149 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 1 157.3843 bmse001149 3 2 1 137.9520 bmse001149 3 3 1 132.4961 bmse001149 3 4 1 126.3681 bmse001149 3 5 1 113.7434 bmse001149 3 6 1 111.4599 bmse001149 3 7 1 87.4732 bmse001149 3 8 1 79.8730 bmse001149 3 9 1 74.0554 bmse001149 3 10 1 55.1871 bmse001149 3 11 1 49.4055 bmse001149 3 12 1 47.1006 bmse001149 3 13 1 43.4873 bmse001149 3 14 1 39.3761 bmse001149 3 15 1 38.9195 bmse001149 3 16 1 32.6983 bmse001149 3 17 1 29.8161 bmse001149 3 18 1 27.2207 bmse001149 3 19 1 26.3679 bmse001149 3 20 1 22.7832 bmse001149 3 21 1 12.6708 bmse001149 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 21 157.3843 1 19 1 1 1 BMET001149 C15 bmse001149 3 10 1 23 55.1871 1 21 1 1 1 BMET001149 C3 bmse001149 3 11 1 4 49.4055 1 2 1 1 1 BMET001149 C19 bmse001149 3 12 1 3 47.1006 1 1 1 1 1 BMET001149 C20 bmse001149 3 13 1 7 43.4873 1 5 1 1 1 BMET001149 C17 bmse001149 3 14 1 5 39.3761 1 3 1 1 1 BMET001149 C18 bmse001149 3 15 1 11 38.9195 1 9 1 1 1 BMET001149 C12 bmse001149 3 16 1 8 32.6983 1 6 1 1 1 BMET001149 C11 bmse001149 3 17 1 12 29.8161 1 10 1 1 1 BMET001149 C7 bmse001149 3 18 1 10 27.2207 1 8 1 1 1 BMET001149 C9 bmse001149 3 19 1 15 26.3679 1 13 1 1 1 BMET001149 C5 bmse001149 3 2 1 14 137.9520 1 12 1 1 1 BMET001149 C16 bmse001149 3 20 1 9 22.7832 1 7 1 1 1 BMET001149 C10 bmse001149 3 21 1 13 12.6708 1 11 1 1 1 BMET001149 C2 bmse001149 3 3 1 16 132.4961 1 14 1 1 1 BMET001149 C14 bmse001149 3 4 1 18 126.3681 1 16 1 1 1 BMET001149 C8 bmse001149 3 5 1 19 113.7434 1 17 1 1 1 BMET001149 C13 bmse001149 3 6 1 20 111.4599 1 18 1 1 1 BMET001149 C6 bmse001149 3 7 1 17 87.4732 1 15 1 1 1 BMET001149 C4 bmse001149 3 8 1 6 79.8730 1 4 1 1 1 BMET001149 C21 bmse001149 3 9 1 22 74.0554 1 20 1 1 1 BMET001149 C1 bmse001149 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 bmse001149 _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 bmse001149 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 bmse001149 4 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001149 4 2 bmse001149 4 3 bmse001149 4 4 bmse001149 4 5 bmse001149 4 6 bmse001149 4 7 bmse001149 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 9.99 'relative height' bmse001149 4 2 10.16 'relative height' bmse001149 4 3 8.57 'relative height' bmse001149 4 4 1.63 'relative height' bmse001149 4 5 15.00 'relative height' bmse001149 4 6 12.59 'relative height' bmse001149 4 7 7.76 'relative height' bmse001149 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 1 126.5006 bmse001149 4 2 1 113.8755 bmse001149 4 3 1 111.5923 bmse001149 4 4 1 74.1876 bmse001149 4 5 1 49.5376 bmse001149 4 6 1 43.6190 bmse001149 4 7 1 39.5136 bmse001149 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 bmse001149 _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 bmse001149 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 bmse001149 5 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001149 5 2 bmse001149 5 3 bmse001149 5 4 bmse001149 5 5 bmse001149 5 6 bmse001149 5 7 bmse001149 5 8 bmse001149 5 9 bmse001149 5 10 bmse001149 5 11 bmse001149 5 12 bmse001149 5 13 bmse001149 5 14 bmse001149 5 15 bmse001149 5 16 bmse001149 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 10.72 'relative height' bmse001149 5 2 11.24 'relative height' bmse001149 5 3 9.65 'relative height' bmse001149 5 4 1.68 'relative height' bmse001149 5 5 1.66 'relative height' bmse001149 5 6 12.97 'relative height' bmse001149 5 7 13.31 'relative height' bmse001149 5 8 12.13 'relative height' bmse001149 5 9 6.05 'relative height' bmse001149 5 10 -15.00 'relative height' bmse001149 5 11 -10.27 'relative height' bmse001149 5 12 -9.75 'relative height' bmse001149 5 13 -8.70 'relative height' bmse001149 5 14 -10.75 'relative height' bmse001149 5 15 -13.70 'relative height' bmse001149 5 16 14.16 'relative height' bmse001149 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 1 126.4308 bmse001149 5 2 1 113.8059 bmse001149 5 3 1 111.5225 bmse001149 5 4 1 87.5377 bmse001149 5 5 1 74.1183 bmse001149 5 6 1 55.2498 bmse001149 5 7 1 49.4685 bmse001149 5 8 1 43.5499 bmse001149 5 9 1 39.4438 bmse001149 5 10 1 38.9827 bmse001149 5 11 1 32.7613 bmse001149 5 12 1 29.8832 bmse001149 5 13 1 27.2840 bmse001149 5 14 1 26.4308 bmse001149 5 15 1 22.8460 bmse001149 5 16 1 12.7360 bmse001149 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 bmse001149 _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 bmse001149 6 2 H 1 'Full H' 12.99 ppm bmse001149 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 bmse001149 6 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001149 6 2 bmse001149 6 3 bmse001149 6 4 bmse001149 6 5 bmse001149 6 6 bmse001149 6 7 bmse001149 6 8 bmse001149 6 9 bmse001149 6 10 bmse001149 6 11 bmse001149 6 12 bmse001149 6 13 bmse001149 6 14 bmse001149 6 15 bmse001149 6 16 bmse001149 6 17 bmse001149 6 18 bmse001149 6 19 bmse001149 6 20 bmse001149 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 101372.76 'absolute height' bmse001149 6 2 211064.33 'absolute height' bmse001149 6 3 133184.98 'absolute height' bmse001149 6 4 21041.21 'absolute height' bmse001149 6 5 78800.92 'absolute height' bmse001149 6 6 376695.30 'absolute height' bmse001149 6 7 76930.39 'absolute height' bmse001149 6 8 86402.62 'absolute height' bmse001149 6 9 83783.12 'absolute height' bmse001149 6 10 51138.29 'absolute height' bmse001149 6 11 114459.61 'absolute height' bmse001149 6 12 93809.27 'absolute height' bmse001149 6 13 92466.43 'absolute height' bmse001149 6 14 195180.16 'absolute height' bmse001149 6 15 77294.18 'absolute height' bmse001149 6 16 45104.52 'absolute height' bmse001149 6 17 55049.86 'absolute height' bmse001149 6 18 55766.76 'absolute height' bmse001149 6 19 64129.93 'absolute height' bmse001149 6 20 332573.41 'absolute height' bmse001149 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 1 126.1574 bmse001149 6 1 2 7.2167 bmse001149 6 2 1 113.6252 bmse001149 6 2 2 6.6332 bmse001149 6 3 1 111.4628 bmse001149 6 3 2 6.7201 bmse001149 6 4 1 74.2500 bmse001149 6 4 2 2.6067 bmse001149 6 5 1 49.5000 bmse001149 6 5 2 1.7042 bmse001149 6 6 1 55.1540 bmse001149 6 6 2 3.7703 bmse001149 6 7 1 43.3708 bmse001149 6 7 2 2.2271 bmse001149 6 8 1 38.8530 bmse001149 6 8 2 2.3398 bmse001149 6 9 1 38.8530 bmse001149 6 9 2 2.0185 bmse001149 6 10 1 39.2402 bmse001149 6 10 2 1.4265 bmse001149 6 11 1 32.5926 bmse001149 6 11 2 1.7309 bmse001149 6 12 1 32.6572 bmse001149 6 12 2 1.9113 bmse001149 6 13 1 27.3649 bmse001149 6 13 2 1.8775 bmse001149 6 14 1 29.8174 bmse001149 6 14 2 2.8473 bmse001149 6 15 1 26.3968 bmse001149 6 15 2 2.3737 bmse001149 6 16 1 27.2358 bmse001149 6 16 2 1.3588 bmse001149 6 17 1 26.3968 bmse001149 6 17 2 1.4772 bmse001149 6 18 1 22.8471 bmse001149 6 18 2 1.4039 bmse001149 6 19 1 22.8471 bmse001149 6 19 2 1.7873 bmse001149 6 20 1 12.7144 bmse001149 6 20 2 0.8852 bmse001149 6 stop_ save_