######################### # 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 bmse001275 _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.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $chem_shift_set01 _Spectral_peak_list.Details 'F1: 1H' _Spectral_peak_list.Text_data_format . _Spectral_peak_list.Text_data . loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 'Full H' . . 16.03 ppm . . . . . . bmse001275 1 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 3 $software_topspin . . bmse001275 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Peak_ID _Spectral_transition.Figure_of_merit _Spectral_transition.Details _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 . . . bmse001275 1 2 . . . bmse001275 1 3 . . . bmse001275 1 4 . . . bmse001275 1 5 . . . bmse001275 1 6 . . . bmse001275 1 7 . . . bmse001275 1 8 . . . bmse001275 1 9 . . . bmse001275 1 10 . . . bmse001275 1 11 . . . bmse001275 1 12 . . . bmse001275 1 13 . . . bmse001275 1 14 . . . bmse001275 1 15 . . . bmse001275 1 16 . . . bmse001275 1 17 . . . bmse001275 1 18 . . . bmse001275 1 19 . . . bmse001275 1 20 . . . bmse001275 1 21 . . . bmse001275 1 22 . . . bmse001275 1 23 . . . bmse001275 1 24 . . . bmse001275 1 25 . . . bmse001275 1 26 . . . bmse001275 1 27 . . . bmse001275 1 28 . . . bmse001275 1 29 . . . bmse001275 1 30 . . . bmse001275 1 31 . . . bmse001275 1 32 . . . bmse001275 1 33 . . . bmse001275 1 34 . . . bmse001275 1 35 . . . bmse001275 1 36 . . . bmse001275 1 37 . . . bmse001275 1 38 . . . bmse001275 1 39 . . . bmse001275 1 40 . . . bmse001275 1 41 . . . bmse001275 1 42 . . . bmse001275 1 43 . . . bmse001275 1 44 . . . bmse001275 1 45 . . . bmse001275 1 46 . . . bmse001275 1 47 . . . bmse001275 1 48 . . . bmse001275 1 49 . . . bmse001275 1 50 . . . bmse001275 1 51 . . . bmse001275 1 52 . . . bmse001275 1 53 . . . bmse001275 1 54 . . . bmse001275 1 55 . . . bmse001275 1 56 . . . bmse001275 1 57 . . . bmse001275 1 58 . . . bmse001275 1 59 . . . bmse001275 1 60 . . . bmse001275 1 61 . . . bmse001275 1 62 . . . bmse001275 1 63 . . . bmse001275 1 64 . . . bmse001275 1 65 . . . bmse001275 1 66 . . . bmse001275 1 67 . . . bmse001275 1 68 . . . bmse001275 1 69 . . . bmse001275 1 70 . . . bmse001275 1 71 . . . bmse001275 1 72 . . . bmse001275 1 73 . . . bmse001275 1 74 . . . bmse001275 1 75 . . . bmse001275 1 76 . . . bmse001275 1 77 . . . bmse001275 1 78 . . . bmse001275 1 79 . . . bmse001275 1 80 . . . bmse001275 1 81 . . . bmse001275 1 82 . . . bmse001275 1 83 . . . bmse001275 1 84 . . . bmse001275 1 85 . . . bmse001275 1 86 . . . bmse001275 1 87 . . . bmse001275 1 88 . . . bmse001275 1 89 . . . bmse001275 1 90 . . . bmse001275 1 91 . . . bmse001275 1 92 . . . bmse001275 1 93 . . . bmse001275 1 94 . . . bmse001275 1 95 . . . bmse001275 1 96 . . . bmse001275 1 97 . . . bmse001275 1 98 . . . bmse001275 1 99 . . . bmse001275 1 100 . . . bmse001275 1 101 . . . bmse001275 1 102 . . . bmse001275 1 103 . . . bmse001275 1 104 . . . bmse001275 1 105 . . . bmse001275 1 106 . . . bmse001275 1 107 . . . bmse001275 1 108 . . . bmse001275 1 109 . . . bmse001275 1 110 . . . bmse001275 1 111 . . . bmse001275 1 112 . . . bmse001275 1 113 . . . bmse001275 1 114 . . . bmse001275 1 115 . . . bmse001275 1 116 . . . bmse001275 1 117 . . . bmse001275 1 118 . . . bmse001275 1 119 . . . bmse001275 1 120 . . . bmse001275 1 121 . . . bmse001275 1 122 . . . bmse001275 1 123 . . . bmse001275 1 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Peak_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Intensity_val_err _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 . 0.19 . 'relative height' bmse001275 1 2 . 1.29 . 'relative height' bmse001275 1 3 . 1.47 . 'relative height' bmse001275 1 4 . 1.43 . 'relative height' bmse001275 1 5 . 1.89 . 'relative height' bmse001275 1 6 . 1.77 . 'relative height' bmse001275 1 7 . 1.64 . 'relative height' bmse001275 1 8 . 1.57 . 'relative height' bmse001275 1 9 . 1.46 . 'relative height' bmse001275 1 10 . 0.20 . 'relative height' bmse001275 1 11 . 0.35 . 'relative height' bmse001275 1 12 . 0.28 . 'relative height' bmse001275 1 13 . 3.46 . 'relative height' bmse001275 1 14 . 0.98 . 'relative height' bmse001275 1 15 . 1.89 . 'relative height' bmse001275 1 16 . 2.00 . 'relative height' bmse001275 1 17 . 2.09 . 'relative height' bmse001275 1 18 . 1.87 . 'relative height' bmse001275 1 19 . 3.27 . 'relative height' bmse001275 1 20 . 0.70 . 'relative height' bmse001275 1 21 . 0.19 . 'relative height' bmse001275 1 22 . 0.28 . 'relative height' bmse001275 1 23 . 4.06 . 'relative height' bmse001275 1 24 . 0.56 . 'relative height' bmse001275 1 25 . 0.58 . 'relative height' bmse001275 1 26 . 0.97 . 'relative height' bmse001275 1 27 . 0.97 . 'relative height' bmse001275 1 28 . 0.46 . 'relative height' bmse001275 1 29 . 0.44 . 'relative height' bmse001275 1 30 . 2.90 . 'relative height' bmse001275 1 31 . 2.84 . 'relative height' bmse001275 1 32 . 3.40 . 'relative height' bmse001275 1 33 . 15.00 . 'relative height' bmse001275 1 34 . 0.48 . 'relative height' bmse001275 1 35 . 0.26 . 'relative height' bmse001275 1 36 . 0.64 . 'relative height' bmse001275 1 37 . 0.74 . 'relative height' bmse001275 1 38 . 1.16 . 'relative height' bmse001275 1 39 . 0.76 . 'relative height' bmse001275 1 40 . 0.71 . 'relative height' bmse001275 1 41 . 7.88 . 'relative height' bmse001275 1 42 . 1.17 . 'relative height' bmse001275 1 43 . 1.18 . 'relative height' bmse001275 1 44 . 1.95 . 'relative height' bmse001275 1 45 . 0.40 . 'relative height' bmse001275 1 46 . 0.81 . 'relative height' bmse001275 1 47 . 0.25 . 'relative height' bmse001275 1 48 . 1.06 . 'relative height' bmse001275 1 49 . 0.24 . 'relative height' bmse001275 1 50 . 0.90 . 'relative height' bmse001275 1 51 . 0.50 . 'relative height' bmse001275 1 52 . 0.20 . 'relative height' bmse001275 1 53 . 0.24 . 'relative height' bmse001275 1 54 . 0.36 . 'relative height' bmse001275 1 55 . 0.48 . 'relative height' bmse001275 1 56 . 0.58 . 'relative height' bmse001275 1 57 . 0.71 . 'relative height' bmse001275 1 58 . 0.96 . 'relative height' bmse001275 1 59 . 1.35 . 'relative height' bmse001275 1 60 . 1.41 . 'relative height' bmse001275 1 61 . 1.21 . 'relative height' bmse001275 1 62 . 0.89 . 'relative height' bmse001275 1 63 . 0.82 . 'relative height' bmse001275 1 64 . 0.74 . 'relative height' bmse001275 1 65 . 0.71 . 'relative height' bmse001275 1 66 . 1.03 . 'relative height' bmse001275 1 67 . 0.86 . 'relative height' bmse001275 1 68 . 0.83 . 'relative height' bmse001275 1 69 . 1.17 . 'relative height' bmse001275 1 70 . 1.19 . 'relative height' bmse001275 1 71 . 1.70 . 'relative height' bmse001275 1 72 . 1.56 . 'relative height' bmse001275 1 73 . 1.53 . 'relative height' bmse001275 1 74 . 2.24 . 'relative height' bmse001275 1 75 . 2.07 . 'relative height' bmse001275 1 76 . 2.73 . 'relative height' bmse001275 1 77 . 3.00 . 'relative height' bmse001275 1 78 . 1.69 . 'relative height' bmse001275 1 79 . 1.41 . 'relative height' bmse001275 1 80 . 0.95 . 'relative height' bmse001275 1 81 . 0.89 . 'relative height' bmse001275 1 82 . 0.55 . 'relative height' bmse001275 1 83 . 0.50 . 'relative height' bmse001275 1 84 . 0.55 . 'relative height' bmse001275 1 85 . 1.21 . 'relative height' bmse001275 1 86 . 1.16 . 'relative height' bmse001275 1 87 . 1.76 . 'relative height' bmse001275 1 88 . 1.19 . 'relative height' bmse001275 1 89 . 1.20 . 'relative height' bmse001275 1 90 . 1.20 . 'relative height' bmse001275 1 91 . 0.59 . 'relative height' bmse001275 1 92 . 0.61 . 'relative height' bmse001275 1 93 . 0.38 . 'relative height' bmse001275 1 94 . 0.33 . 'relative height' bmse001275 1 95 . 0.50 . 'relative height' bmse001275 1 96 . 0.52 . 'relative height' bmse001275 1 97 . 0.49 . 'relative height' bmse001275 1 98 . 0.88 . 'relative height' bmse001275 1 99 . 1.34 . 'relative height' bmse001275 1 100 . 1.12 . 'relative height' bmse001275 1 101 . 1.44 . 'relative height' bmse001275 1 102 . 1.62 . 'relative height' bmse001275 1 103 . 1.47 . 'relative height' bmse001275 1 104 . 1.64 . 'relative height' bmse001275 1 105 . 1.28 . 'relative height' bmse001275 1 106 . 1.16 . 'relative height' bmse001275 1 107 . 1.10 . 'relative height' bmse001275 1 108 . 0.99 . 'relative height' bmse001275 1 109 . 0.59 . 'relative height' bmse001275 1 110 . 0.52 . 'relative height' bmse001275 1 111 . 0.44 . 'relative height' bmse001275 1 112 . 0.23 . 'relative height' bmse001275 1 113 . 0.22 . 'relative height' bmse001275 1 114 . 1.00 . 'relative height' bmse001275 1 115 . 13.61 . 'relative height' bmse001275 1 116 . 3.65 . 'relative height' bmse001275 1 117 . 12.80 . 'relative height' bmse001275 1 118 . 1.33 . 'relative height' bmse001275 1 119 . 8.30 . 'relative height' bmse001275 1 120 . 6.20 . 'relative height' bmse001275 1 121 . 8.37 . 'relative height' bmse001275 1 122 . 5.33 . 'relative height' bmse001275 1 123 . 5.28 . 'relative height' bmse001275 1 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Peak_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Chem_shift_val_err _Spectral_transition_char.Line_width_val _Spectral_transition_char.Line_width_val_err _Spectral_transition_char.Phase_val _Spectral_transition_char.Phase_val_err _Spectral_transition_char.Decay_rate_val _Spectral_transition_char.Decay_rate_val_err _Spectral_transition_char.Bounding_box_upper_val _Spectral_transition_char.Bounding_box_lower_val _Spectral_transition_char.Bounding_box_width_val _Spectral_transition_char.Derivation_method_ID _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 . 1 8.1014 . . . . . . . . . . . bmse001275 1 2 . 1 8.0929 . . . . . . . . . . . bmse001275 1 3 . 1 8.0886 . . . . . . . . . . . bmse001275 1 4 . 1 8.0872 . . . . . . . . . . . bmse001275 1 5 . 1 8.0833 . . . . . . . . . . . bmse001275 1 6 . 1 8.0802 . . . . . . . . . . . bmse001275 1 7 . 1 8.0768 . . . . . . . . . . . bmse001275 1 8 . 1 8.0750 . . . . . . . . . . . bmse001275 1 9 . 1 8.0709 . . . . . . . . . . . bmse001275 1 10 . 1 8.0622 . . . . . . . . . . . bmse001275 1 11 . 1 7.7073 . . . . . . . . . . . bmse001275 1 12 . 1 7.7053 . . . . . . . . . . . bmse001275 1 13 . 1 7.6981 . . . . . . . . . . . bmse001275 1 14 . 1 7.6954 . . . . . . . . . . . bmse001275 1 15 . 1 7.6923 . . . . . . . . . . . bmse001275 1 16 . 1 7.6907 . . . . . . . . . . . bmse001275 1 17 . 1 7.6875 . . . . . . . . . . . bmse001275 1 18 . 1 7.6856 . . . . . . . . . . . bmse001275 1 19 . 1 7.6800 . . . . . . . . . . . bmse001275 1 20 . 1 7.6774 . . . . . . . . . . . bmse001275 1 21 . 1 7.6726 . . . . . . . . . . . bmse001275 1 22 . 1 7.6708 . . . . . . . . . . . bmse001275 1 23 . 1 7.2620 . . . . . . . . . . . bmse001275 1 24 . 1 5.0156 . . . . . . . . . . . bmse001275 1 25 . 1 5.0135 . . . . . . . . . . . bmse001275 1 26 . 1 5.0018 . . . . . . . . . . . bmse001275 1 27 . 1 4.9995 . . . . . . . . . . . bmse001275 1 28 . 1 4.9879 . . . . . . . . . . . bmse001275 1 29 . 1 4.9856 . . . . . . . . . . . bmse001275 1 30 . 1 3.3768 . . . . . . . . . . . bmse001275 1 31 . 1 3.3629 . . . . . . . . . . . bmse001275 1 32 . 1 2.1956 . . . . . . . . . . . bmse001275 1 33 . 1 2.1914 . . . . . . . . . . . bmse001275 1 34 . 1 2.1809 . . . . . . . . . . . bmse001275 1 35 . 1 2.1650 . . . . . . . . . . . bmse001275 1 36 . 1 1.9565 . . . . . . . . . . . bmse001275 1 37 . 1 1.9486 . . . . . . . . . . . bmse001275 1 38 . 1 1.9383 . . . . . . . . . . . bmse001275 1 39 . 1 1.9271 . . . . . . . . . . . bmse001275 1 40 . 1 1.9204 . . . . . . . . . . . bmse001275 1 41 . 1 1.7763 . . . . . . . . . . . bmse001275 1 42 . 1 1.6781 . . . . . . . . . . . bmse001275 1 43 . 1 1.6756 . . . . . . . . . . . bmse001275 1 44 . 1 1.5712 . . . . . . . . . . . bmse001275 1 45 . 1 1.5385 . . . . . . . . . . . bmse001275 1 46 . 1 1.5252 . . . . . . . . . . . bmse001275 1 47 . 1 1.5196 . . . . . . . . . . . bmse001275 1 48 . 1 1.5119 . . . . . . . . . . . bmse001275 1 49 . 1 1.5065 . . . . . . . . . . . bmse001275 1 50 . 1 1.4986 . . . . . . . . . . . bmse001275 1 51 . 1 1.4853 . . . . . . . . . . . bmse001275 1 52 . 1 1.4720 . . . . . . . . . . . bmse001275 1 53 . 1 1.4232 . . . . . . . . . . . bmse001275 1 54 . 1 1.4082 . . . . . . . . . . . bmse001275 1 55 . 1 1.3953 . . . . . . . . . . . bmse001275 1 56 . 1 1.3855 . . . . . . . . . . . bmse001275 1 57 . 1 1.3729 . . . . . . . . . . . bmse001275 1 58 . 1 1.3600 . . . . . . . . . . . bmse001275 1 59 . 1 1.3471 . . . . . . . . . . . bmse001275 1 60 . 1 1.3344 . . . . . . . . . . . bmse001275 1 61 . 1 1.3239 . . . . . . . . . . . bmse001275 1 62 . 1 1.3126 . . . . . . . . . . . bmse001275 1 63 . 1 1.3007 . . . . . . . . . . . bmse001275 1 64 . 1 1.2909 . . . . . . . . . . . bmse001275 1 65 . 1 1.2861 . . . . . . . . . . . bmse001275 1 66 . 1 1.2803 . . . . . . . . . . . bmse001275 1 67 . 1 1.2753 . . . . . . . . . . . bmse001275 1 68 . 1 1.2712 . . . . . . . . . . . bmse001275 1 69 . 1 1.2616 . . . . . . . . . . . bmse001275 1 70 . 1 1.2503 . . . . . . . . . . . bmse001275 1 71 . 1 1.2450 . . . . . . . . . . . bmse001275 1 72 . 1 1.2348 . . . . . . . . . . . bmse001275 1 73 . 1 1.2305 . . . . . . . . . . . bmse001275 1 74 . 1 1.2253 . . . . . . . . . . . bmse001275 1 75 . 1 1.2206 . . . . . . . . . . . bmse001275 1 76 . 1 1.2146 . . . . . . . . . . . bmse001275 1 77 . 1 1.2099 . . . . . . . . . . . bmse001275 1 78 . 1 1.1980 . . . . . . . . . . . bmse001275 1 79 . 1 1.1887 . . . . . . . . . . . bmse001275 1 80 . 1 1.1831 . . . . . . . . . . . bmse001275 1 81 . 1 1.1773 . . . . . . . . . . . bmse001275 1 82 . 1 1.1697 . . . . . . . . . . . bmse001275 1 83 . 1 1.1665 . . . . . . . . . . . bmse001275 1 84 . 1 1.1583 . . . . . . . . . . . bmse001275 1 85 . 1 1.1406 . . . . . . . . . . . bmse001275 1 86 . 1 1.1333 . . . . . . . . . . . bmse001275 1 87 . 1 1.1269 . . . . . . . . . . . bmse001275 1 88 . 1 1.1212 . . . . . . . . . . . bmse001275 1 89 . 1 1.1140 . . . . . . . . . . . bmse001275 1 90 . 1 1.1088 . . . . . . . . . . . bmse001275 1 91 . 1 1.1012 . . . . . . . . . . . bmse001275 1 92 . 1 1.0957 . . . . . . . . . . . bmse001275 1 93 . 1 1.0824 . . . . . . . . . . . bmse001275 1 94 . 1 1.0770 . . . . . . . . . . . bmse001275 1 95 . 1 1.0721 . . . . . . . . . . . bmse001275 1 96 . 1 1.0677 . . . . . . . . . . . bmse001275 1 97 . 1 1.0617 . . . . . . . . . . . bmse001275 1 98 . 1 1.0565 . . . . . . . . . . . bmse001275 1 99 . 1 1.0509 . . . . . . . . . . . bmse001275 1 100 . 1 1.0459 . . . . . . . . . . . bmse001275 1 101 . 1 1.0405 . . . . . . . . . . . bmse001275 1 102 . 1 1.0358 . . . . . . . . . . . bmse001275 1 103 . 1 1.0302 . . . . . . . . . . . bmse001275 1 104 . 1 1.0246 . . . . . . . . . . . bmse001275 1 105 . 1 1.0198 . . . . . . . . . . . bmse001275 1 106 . 1 1.0141 . . . . . . . . . . . bmse001275 1 107 . 1 1.0088 . . . . . . . . . . . bmse001275 1 108 . 1 1.0035 . . . . . . . . . . . bmse001275 1 109 . 1 0.9983 . . . . . . . . . . . bmse001275 1 110 . 1 0.9935 . . . . . . . . . . . bmse001275 1 111 . 1 0.9877 . . . . . . . . . . . bmse001275 1 112 . 1 0.9826 . . . . . . . . . . . bmse001275 1 113 . 1 0.9778 . . . . . . . . . . . bmse001275 1 114 . 1 0.8787 . . . . . . . . . . . bmse001275 1 115 . 1 0.8639 . . . . . . . . . . . bmse001275 1 116 . 1 0.8554 . . . . . . . . . . . bmse001275 1 117 . 1 0.8506 . . . . . . . . . . . bmse001275 1 118 . 1 0.8444 . . . . . . . . . . . bmse001275 1 119 . 1 0.8257 . . . . . . . . . . . bmse001275 1 120 . 1 0.8166 . . . . . . . . . . . bmse001275 1 121 . 1 0.8126 . . . . . . . . . . . bmse001275 1 122 . 1 0.8045 . . . . . . . . . . . bmse001275 1 123 . 1 0.8038 . . . . . . . . . . . bmse001275 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 bmse001275 _Spectral_peak_list.ID 2 _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.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $chem_shift_set01 _Spectral_peak_list.Details 'F1: 13C' _Spectral_peak_list.Text_data_format . _Spectral_peak_list.Text_data . loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . C 13 'Full C' . . 248.61 ppm . . . . . . bmse001275 2 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 3 $software_topspin . . bmse001275 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Peak_ID _Spectral_transition.Figure_of_merit _Spectral_transition.Details _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 . . . bmse001275 2 2 . . . bmse001275 2 3 . . . bmse001275 2 4 . . . bmse001275 2 5 . . . bmse001275 2 6 . . . bmse001275 2 7 . . . bmse001275 2 8 . . . bmse001275 2 9 . . . bmse001275 2 10 . . . bmse001275 2 11 . . . bmse001275 2 12 . . . bmse001275 2 13 . . . bmse001275 2 14 . . . bmse001275 2 15 . . . bmse001275 2 16 . . . bmse001275 2 17 . . . bmse001275 2 18 . . . bmse001275 2 19 . . . bmse001275 2 20 . . . bmse001275 2 21 . . . bmse001275 2 22 . . . bmse001275 2 23 . . . bmse001275 2 24 . . . bmse001275 2 25 . . . bmse001275 2 26 . . . bmse001275 2 27 . . . bmse001275 2 28 . . . bmse001275 2 29 . . . bmse001275 2 30 . . . bmse001275 2 31 . . . bmse001275 2 32 . . . bmse001275 2 33 . . . bmse001275 2 34 . . . bmse001275 2 35 . . . bmse001275 2 36 . . . bmse001275 2 37 . . . bmse001275 2 38 . . . bmse001275 2 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Peak_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Intensity_val_err _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 . 0.46 . 'relative height' bmse001275 2 2 . 0.40 . 'relative height' bmse001275 2 3 . 0.47 . 'relative height' bmse001275 2 4 . 0.41 . 'relative height' bmse001275 2 5 . 0.67 . 'relative height' bmse001275 2 6 . 1.14 . 'relative height' bmse001275 2 7 . 1.05 . 'relative height' bmse001275 2 8 . 0.53 . 'relative height' bmse001275 2 9 . 0.48 . 'relative height' bmse001275 2 10 . 1.07 . 'relative height' bmse001275 2 11 . 0.97 . 'relative height' bmse001275 2 12 . 0.99 . 'relative height' bmse001275 2 13 . 0.96 . 'relative height' bmse001275 2 14 . 0.98 . 'relative height' bmse001275 2 15 . 0.68 . 'relative height' bmse001275 2 16 . 0.99 . 'relative height' bmse001275 2 17 . 0.58 . 'relative height' bmse001275 2 18 . 0.56 . 'relative height' bmse001275 2 19 . 0.47 . 'relative height' bmse001275 2 20 . 0.49 . 'relative height' bmse001275 2 21 . 0.69 . 'relative height' bmse001275 2 22 . 0.58 . 'relative height' bmse001275 2 23 . 0.60 . 'relative height' bmse001275 2 24 . 0.64 . 'relative height' bmse001275 2 25 . 1.11 . 'relative height' bmse001275 2 26 . 0.86 . 'relative height' bmse001275 2 27 . 0.54 . 'relative height' bmse001275 2 28 . 0.58 . 'relative height' bmse001275 2 29 . 0.79 . 'relative height' bmse001275 2 30 . 0.94 . 'relative height' bmse001275 2 31 . 1.29 . 'relative height' bmse001275 2 32 . 1.27 . 'relative height' bmse001275 2 33 . 0.61 . 'relative height' bmse001275 2 34 . 0.64 . 'relative height' bmse001275 2 35 . 0.72 . 'relative height' bmse001275 2 36 . 0.60 . 'relative height' bmse001275 2 37 . 0.86 . 'relative height' bmse001275 2 38 . 0.88 . 'relative height' bmse001275 2 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Peak_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Chem_shift_val_err _Spectral_transition_char.Line_width_val _Spectral_transition_char.Line_width_val_err _Spectral_transition_char.Phase_val _Spectral_transition_char.Phase_val_err _Spectral_transition_char.Decay_rate_val _Spectral_transition_char.Decay_rate_val_err _Spectral_transition_char.Bounding_box_upper_val _Spectral_transition_char.Bounding_box_lower_val _Spectral_transition_char.Bounding_box_width_val _Spectral_transition_char.Derivation_method_ID _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 . 1 185.4921 . . . . . . . . . . . bmse001275 2 2 . 1 184.5520 . . . . . . . . . . . bmse001275 2 3 . 1 146.1898 . . . . . . . . . . . bmse001275 2 4 . 1 143.3224 . . . . . . . . . . . bmse001275 2 5 . 1 137.9545 . . . . . . . . . . . bmse001275 2 6 . 1 133.3259 . . . . . . . . . . . bmse001275 2 7 . 1 133.2724 . . . . . . . . . . . bmse001275 2 8 . 1 132.1505 . . . . . . . . . . . bmse001275 2 9 . 1 132.1113 . . . . . . . . . . . bmse001275 2 10 . 1 126.2915 . . . . . . . . . . . bmse001275 2 11 . 1 126.1712 . . . . . . . . . . . bmse001275 2 12 . 1 118.7502 . . . . . . . . . . . bmse001275 2 13 . 1 40.0034 . . . . . . . . . . . bmse001275 2 14 . 1 39.3316 . . . . . . . . . . . bmse001275 2 15 . 1 37.3759 . . . . . . . . . . . bmse001275 2 16 . 1 37.3340 . . . . . . . . . . . bmse001275 2 17 . 1 37.2941 . . . . . . . . . . . bmse001275 2 18 . 1 37.2547 . . . . . . . . . . . bmse001275 2 19 . 1 36.7110 . . . . . . . . . . . bmse001275 2 20 . 1 36.6100 . . . . . . . . . . . bmse001275 2 21 . 1 32.7414 . . . . . . . . . . . bmse001275 2 22 . 1 32.7254 . . . . . . . . . . . bmse001275 2 23 . 1 32.6106 . . . . . . . . . . . bmse001275 2 24 . 1 32.5981 . . . . . . . . . . . bmse001275 2 25 . 1 27.9529 . . . . . . . . . . . bmse001275 2 26 . 1 25.9777 . . . . . . . . . . . bmse001275 2 27 . 1 25.2661 . . . . . . . . . . . bmse001275 2 28 . 1 25.2544 . . . . . . . . . . . bmse001275 2 29 . 1 24.7763 . . . . . . . . . . . bmse001275 2 30 . 1 24.4307 . . . . . . . . . . . bmse001275 2 31 . 1 22.7100 . . . . . . . . . . . bmse001275 2 32 . 1 22.6124 . . . . . . . . . . . bmse001275 2 33 . 1 19.7059 . . . . . . . . . . . bmse001275 2 34 . 1 19.6919 . . . . . . . . . . . bmse001275 2 35 . 1 19.6440 . . . . . . . . . . . bmse001275 2 36 . 1 19.6252 . . . . . . . . . . . bmse001275 2 37 . 1 16.2932 . . . . . . . . . . . bmse001275 2 38 . 1 12.6922 . . . . . . . . . . . bmse001275 2 stop_ loop_ _Assigned_spectral_transition.Spectral_transition_ID _Assigned_spectral_transition.Spectral_dim_ID _Assigned_spectral_transition.Contribution_fractional_val _Assigned_spectral_transition.Peak_ID _Assigned_spectral_transition.Set_ID _Assigned_spectral_transition.Magnetization_linkage_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.Figure_of_merit _Assigned_spectral_transition.Resonance_ID _Assigned_spectral_transition.Details _Assigned_spectral_transition.Entry_ID _Assigned_spectral_transition.Spectral_peak_list_ID 1 1 . . . . 30 185.4921 1 . 1 1 1 BMET001275 C30 . . . bmse001275 2 2 1 . . . . 31 184.5520 1 . 1 1 1 BMET001275 C31 . . . bmse001275 2 3 1 . . . . 27 146.1898 1 . 1 1 1 BMET001275 C27 . . . bmse001275 2 4 1 . . . . 26 143.3224 1 . 1 1 1 BMET001275 C26 . . . bmse001275 2 5 1 . . . . 25 137.9545 1 . 1 1 1 BMET001275 C25 . . . bmse001275 2 6 1 . . . . 18 133.3259 1 . 1 1 1 BMET001275 C18 . . . bmse001275 2 7 1 . . . . 19 133.2724 1 . 1 1 1 BMET001275 C19 . . . bmse001275 2 8 1 . . . . 28 132.1505 1 . 1 1 1 BMET001275 C28 . . . bmse001275 2 9 1 . . . . 29 132.1113 1 . 1 1 1 BMET001275 C29 . . . bmse001275 2 10 1 . . . . 7 126.2915 1 . 1 1 1 BMET001275 C7 . . . bmse001275 2 11 1 . . . . 8 126.1712 1 . 1 1 1 BMET001275 C8 . . . bmse001275 2 12 1 . . . . 20 118.7502 1 . 1 1 1 BMET001275 C20 . . . bmse001275 2 13 1 . . . . 17 40.0034 1 . 1 1 1 BMET001275 C17 . . . bmse001275 2 25 1 . . . . 22 27.9529 1 . 1 1 1 BMET001275 C22 . . . bmse001275 2 26 1 . . . . 21 25.9777 1 . 1 1 1 BMET001275 C21 . . . bmse001275 2 31 1 . . . . 1 22.7100 1 . 1 1 1 BMET001275 C1 . . . bmse001275 2 32 1 . . . . 2 22.6124 1 . 1 1 1 BMET001275 C2 . . . bmse001275 2 33 1 . . . . 3 19.7059 1 . 1 1 1 BMET001275 C3 . . . bmse001275 2 35 1 . . . . 4 19.6440 1 . 1 1 1 BMET001275 C4 . . . bmse001275 2 37 1 . . . . 5 16.2932 1 . 1 1 1 BMET001275 C5 . . . bmse001275 2 38 1 . . . . 6 12.6922 1 . 1 1 1 BMET001275 C6 . . . bmse001275 2 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 bmse001275 _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 4 _Spectral_peak_list.Experiment_name '1D DEPT90' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $chem_shift_set01 _Spectral_peak_list.Details 'F1: 13C' _Spectral_peak_list.Text_data_format . _Spectral_peak_list.Text_data . loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . C 13 'Full C' . . 236.77 ppm . . . . . . bmse001275 3 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 3 $software_topspin . . bmse001275 3 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Peak_ID _Spectral_transition.Figure_of_merit _Spectral_transition.Details _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 . . . bmse001275 3 2 . . . bmse001275 3 3 . . . bmse001275 3 4 . . . bmse001275 3 5 . . . bmse001275 3 6 . . . bmse001275 3 7 . . . bmse001275 3 8 . . . bmse001275 3 9 . . . bmse001275 3 10 . . . bmse001275 3 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Peak_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Intensity_val_err _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 . 11.62 . 'relative height' bmse001275 3 2 . 13.87 . 'relative height' bmse001275 3 3 . 15.00 . 'relative height' bmse001275 3 4 . 11.23 . 'relative height' bmse001275 3 5 . 11.21 . 'relative height' bmse001275 3 6 . 9.69 . 'relative height' bmse001275 3 7 . 6.00 . 'relative height' bmse001275 3 8 . 8.11 . 'relative height' bmse001275 3 9 . 6.33 . 'relative height' bmse001275 3 10 . 14.51 . 'relative height' bmse001275 3 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Peak_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Chem_shift_val_err _Spectral_transition_char.Line_width_val _Spectral_transition_char.Line_width_val_err _Spectral_transition_char.Phase_val _Spectral_transition_char.Phase_val_err _Spectral_transition_char.Decay_rate_val _Spectral_transition_char.Decay_rate_val_err _Spectral_transition_char.Bounding_box_upper_val _Spectral_transition_char.Bounding_box_lower_val _Spectral_transition_char.Bounding_box_width_val _Spectral_transition_char.Derivation_method_ID _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 . 1 133.3531 . . . . . . . . . . . bmse001275 3 2 . 1 133.2972 . . . . . . . . . . . bmse001275 3 3 . 1 126.3165 . . . . . . . . . . . bmse001275 3 4 . 1 126.1997 . . . . . . . . . . . bmse001275 3 5 . 1 118.7781 . . . . . . . . . . . bmse001275 3 6 . 1 32.7691 . . . . . . . . . . . bmse001275 3 7 . 1 32.7483 . . . . . . . . . . . bmse001275 3 8 . 1 32.6389 . . . . . . . . . . . bmse001275 3 9 . 1 32.6246 . . . . . . . . . . . bmse001275 3 10 . 1 27.9782 . . . . . . . . . . . bmse001275 3 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 bmse001275 _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 5 _Spectral_peak_list.Experiment_name '1D DEPT135' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $chem_shift_set01 _Spectral_peak_list.Details 'F1: 13C' _Spectral_peak_list.Text_data_format . _Spectral_peak_list.Text_data . loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . C 13 'Full C' . . 236.77 ppm . . . . . . bmse001275 4 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 3 $software_topspin . . bmse001275 4 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Peak_ID _Spectral_transition.Figure_of_merit _Spectral_transition.Details _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 . . . bmse001275 4 2 . . . bmse001275 4 3 . . . bmse001275 4 4 . . . bmse001275 4 5 . . . bmse001275 4 6 . . . bmse001275 4 7 . . . bmse001275 4 8 . . . bmse001275 4 9 . . . bmse001275 4 10 . . . bmse001275 4 11 . . . bmse001275 4 12 . . . bmse001275 4 13 . . . bmse001275 4 14 . . . bmse001275 4 15 . . . bmse001275 4 16 . . . bmse001275 4 17 . . . bmse001275 4 18 . . . bmse001275 4 19 . . . bmse001275 4 20 . . . bmse001275 4 21 . . . bmse001275 4 22 . . . bmse001275 4 23 . . . bmse001275 4 24 . . . bmse001275 4 25 . . . bmse001275 4 26 . . . bmse001275 4 27 . . . bmse001275 4 28 . . . bmse001275 4 29 . . . bmse001275 4 30 . . . bmse001275 4 31 . . . bmse001275 4 32 . . . bmse001275 4 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Peak_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Intensity_val_err _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 . 8.99 . 'relative height' bmse001275 4 2 . 12.00 . 'relative height' bmse001275 4 3 . 12.52 . 'relative height' bmse001275 4 4 . 8.25 . 'relative height' bmse001275 4 5 . 8.31 . 'relative height' bmse001275 4 6 . -13.30 . 'relative height' bmse001275 4 7 . -9.95 . 'relative height' bmse001275 4 8 . -7.86 . 'relative height' bmse001275 4 9 . -5.15 . 'relative height' bmse001275 4 10 . -8.00 . 'relative height' bmse001275 4 11 . -5.49 . 'relative height' bmse001275 4 12 . -5.98 . 'relative height' bmse001275 4 13 . -5.62 . 'relative height' bmse001275 4 14 . -6.46 . 'relative height' bmse001275 4 15 . 8.17 . 'relative height' bmse001275 4 16 . 5.58 . 'relative height' bmse001275 4 17 . 6.60 . 'relative height' bmse001275 4 18 . 5.10 . 'relative height' bmse001275 4 19 . 12.48 . 'relative height' bmse001275 4 20 . -14.54 . 'relative height' bmse001275 4 21 . -7.24 . 'relative height' bmse001275 4 22 . -5.74 . 'relative height' bmse001275 4 23 . -6.36 . 'relative height' bmse001275 4 24 . -8.77 . 'relative height' bmse001275 4 25 . 13.16 . 'relative height' bmse001275 4 26 . 13.00 . 'relative height' bmse001275 4 27 . 6.06 . 'relative height' bmse001275 4 28 . 7.73 . 'relative height' bmse001275 4 29 . 5.74 . 'relative height' bmse001275 4 30 . 7.01 . 'relative height' bmse001275 4 31 . 15.00 . 'relative height' bmse001275 4 32 . 9.86 . 'relative height' bmse001275 4 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Peak_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Chem_shift_val_err _Spectral_transition_char.Line_width_val _Spectral_transition_char.Line_width_val_err _Spectral_transition_char.Phase_val _Spectral_transition_char.Phase_val_err _Spectral_transition_char.Decay_rate_val _Spectral_transition_char.Decay_rate_val_err _Spectral_transition_char.Bounding_box_upper_val _Spectral_transition_char.Bounding_box_lower_val _Spectral_transition_char.Bounding_box_width_val _Spectral_transition_char.Derivation_method_ID _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 . 1 133.3256 . . . . . . . . . . . bmse001275 4 2 . 1 133.2715 . . . . . . . . . . . bmse001275 4 3 . 1 126.2909 . . . . . . . . . . . bmse001275 4 4 . 1 126.1735 . . . . . . . . . . . bmse001275 4 5 . 1 118.7515 . . . . . . . . . . . bmse001275 4 6 . 1 40.0060 . . . . . . . . . . . bmse001275 4 7 . 1 39.3336 . . . . . . . . . . . bmse001275 4 8 . 1 37.3760 . . . . . . . . . . . bmse001275 4 9 . 1 37.3530 . . . . . . . . . . . bmse001275 4 10 . 1 37.3349 . . . . . . . . . . . bmse001275 4 11 . 1 37.2961 . . . . . . . . . . . bmse001275 4 12 . 1 37.2534 . . . . . . . . . . . bmse001275 4 13 . 1 36.7116 . . . . . . . . . . . bmse001275 4 14 . 1 36.6100 . . . . . . . . . . . bmse001275 4 15 . 1 32.7437 . . . . . . . . . . . bmse001275 4 16 . 1 32.7228 . . . . . . . . . . . bmse001275 4 17 . 1 32.6134 . . . . . . . . . . . bmse001275 4 18 . 1 32.5991 . . . . . . . . . . . bmse001275 4 19 . 1 27.9528 . . . . . . . . . . . bmse001275 4 20 . 1 25.9795 . . . . . . . . . . . bmse001275 4 21 . 1 25.2715 . . . . . . . . . . . bmse001275 4 22 . 1 25.2570 . . . . . . . . . . . bmse001275 4 23 . 1 24.7754 . . . . . . . . . . . bmse001275 4 24 . 1 24.4327 . . . . . . . . . . . bmse001275 4 25 . 1 22.7128 . . . . . . . . . . . bmse001275 4 26 . 1 22.6130 . . . . . . . . . . . bmse001275 4 27 . 1 19.7087 . . . . . . . . . . . bmse001275 4 28 . 1 19.6928 . . . . . . . . . . . bmse001275 4 29 . 1 19.6446 . . . . . . . . . . . bmse001275 4 30 . 1 19.6274 . . . . . . . . . . . bmse001275 4 31 . 1 16.2962 . . . . . . . . . . . bmse001275 4 32 . 1 12.6919 . . . . . . . . . . . bmse001275 4 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peaks_2D_1H-13C_HSQC_SW_small_set01 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peaks_2D_1H-13C_HSQC_SW_small_set01 _Spectral_peak_list.Entry_ID bmse001275 _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 7 _Spectral_peak_list.Experiment_name '2D 1H-13C HSQC SW small' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $chem_shift_set01 _Spectral_peak_list.Details 'F1: 13C, F2: 1H' _Spectral_peak_list.Text_data_format . _Spectral_peak_list.Text_data . loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . C 13 'Full C' . . 143.50 ppm . . . . . . bmse001275 5 2 . . H 1 'Full H' . . 10.31 ppm . . . . . . bmse001275 5 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 3 $software_topspin . . bmse001275 5 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Peak_ID _Spectral_transition.Figure_of_merit _Spectral_transition.Details _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 . . . bmse001275 5 2 . . . bmse001275 5 3 . . . bmse001275 5 4 . . . bmse001275 5 5 . . . bmse001275 5 6 . . . bmse001275 5 7 . . . bmse001275 5 8 . . . bmse001275 5 9 . . . bmse001275 5 10 . . . bmse001275 5 11 . . . bmse001275 5 12 . . . bmse001275 5 13 . . . bmse001275 5 14 . . . bmse001275 5 15 . . . bmse001275 5 16 . . . bmse001275 5 17 . . . bmse001275 5 18 . . . bmse001275 5 19 . . . bmse001275 5 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Peak_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Intensity_val_err _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 . 114795.21 . 'relative height' bmse001275 5 2 . 77531.07 . 'relative height' bmse001275 5 3 . 45066.09 . 'relative height' bmse001275 5 4 . 78250.98 . 'relative height' bmse001275 5 5 . 34767.93 . 'relative height' bmse001275 5 6 . 61110.64 . 'relative height' bmse001275 5 7 . 82437.28 . 'relative height' bmse001275 5 8 . 25717.33 . 'relative height' bmse001275 5 9 . 22704.39 . 'relative height' bmse001275 5 10 . 48934.79 . 'relative height' bmse001275 5 11 . 90417.72 . 'relative height' bmse001275 5 12 . 14903.83 . 'relative height' bmse001275 5 13 . 93352.52 . 'relative height' bmse001275 5 14 . 67588.94 . 'relative height' bmse001275 5 15 . 23018.06 . 'relative height' bmse001275 5 16 . 46667.02 . 'relative height' bmse001275 5 17 . 23850.90 . 'relative height' bmse001275 5 18 . 222111.25 . 'relative height' bmse001275 5 19 . 234003.55 . 'relative height' bmse001275 5 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Peak_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Chem_shift_val_err _Spectral_transition_char.Line_width_val _Spectral_transition_char.Line_width_val_err _Spectral_transition_char.Phase_val _Spectral_transition_char.Phase_val_err _Spectral_transition_char.Decay_rate_val _Spectral_transition_char.Decay_rate_val_err _Spectral_transition_char.Bounding_box_upper_val _Spectral_transition_char.Bounding_box_lower_val _Spectral_transition_char.Bounding_box_width_val _Spectral_transition_char.Derivation_method_ID _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 . 1 133.1553 . . . . . . . . . . . bmse001275 5 1 . 2 7.7303 . . . . . . . . . . . bmse001275 5 2 . 1 126.2999 . . . . . . . . . . . bmse001275 5 2 . 2 8.1264 . . . . . . . . . . . bmse001275 5 3 . 1 118.7939 . . . . . . . . . . . bmse001275 5 3 . 2 5.0415 . . . . . . . . . . . bmse001275 5 4 . 1 39.8500 . . . . . . . . . . . bmse001275 5 4 . 2 1.9801 . . . . . . . . . . . bmse001275 5 5 . 1 39.1642 . . . . . . . . . . . bmse001275 5 5 . 2 1.1775 . . . . . . . . . . . bmse001275 5 6 . 1 37.2437 . . . . . . . . . . . bmse001275 5 6 . 2 1.0862 . . . . . . . . . . . bmse001275 5 7 . 1 37.3123 . . . . . . . . . . . bmse001275 5 7 . 2 1.2496 . . . . . . . . . . . bmse001275 5 8 . 1 36.5578 . . . . . . . . . . . bmse001275 5 8 . 2 1.0573 . . . . . . . . . . . bmse001275 5 9 . 1 36.6264 . . . . . . . . . . . bmse001275 5 9 . 2 1.2352 . . . . . . . . . . . bmse001275 5 10 . 1 32.6482 . . . . . . . . . . . bmse001275 5 10 . 2 1.3890 . . . . . . . . . . . bmse001275 5 11 . 1 25.7894 . . . . . . . . . . . bmse001275 5 11 . 2 3.4075 . . . . . . . . . . . bmse001275 5 12 . 1 27.9156 . . . . . . . . . . . bmse001275 5 12 . 2 1.5572 . . . . . . . . . . . bmse001275 5 13 . 1 12.6203 . . . . . . . . . . . bmse001275 5 13 . 2 2.2349 . . . . . . . . . . . bmse001275 5 14 . 1 16.3241 . . . . . . . . . . . bmse001275 5 14 . 2 1.8215 . . . . . . . . . . . bmse001275 5 15 . 1 25.1721 . . . . . . . . . . . bmse001275 5 15 . 2 1.4274 . . . . . . . . . . . bmse001275 5 16 . 1 24.5548 . . . . . . . . . . . bmse001275 5 16 . 2 1.2544 . . . . . . . . . . . bmse001275 5 17 . 1 24.7605 . . . . . . . . . . . bmse001275 5 17 . 2 1.3217 . . . . . . . . . . . bmse001275 5 18 . 1 19.7826 . . . . . . . . . . . bmse001275 5 18 . 2 0.8533 . . . . . . . . . . . bmse001275 5 19 . 1 22.6050 . . . . . . . . . . . bmse001275 5 19 . 2 0.9021 . . . . . . . . . . . bmse001275 5 stop_ save_