######################### # 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 bmse001305 _Spectral_peak_list.ID 1 _Spectral_peak_list.Name . _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 . . . . . . bmse001305 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 . . bmse001305 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 . . . bmse001305 1 2 . . . bmse001305 1 3 . . . bmse001305 1 4 . . . bmse001305 1 5 . . . bmse001305 1 6 . . . bmse001305 1 7 . . . bmse001305 1 8 . . . bmse001305 1 9 . . . bmse001305 1 10 . . . bmse001305 1 11 . . . bmse001305 1 12 . . . bmse001305 1 13 . . . bmse001305 1 14 . . . bmse001305 1 15 . . . bmse001305 1 16 . . . bmse001305 1 17 . . . bmse001305 1 18 . . . bmse001305 1 19 . . . bmse001305 1 20 . . . bmse001305 1 21 . . . bmse001305 1 22 . . . bmse001305 1 23 . . . bmse001305 1 24 . . . bmse001305 1 25 . . . bmse001305 1 26 . . . bmse001305 1 27 . . . bmse001305 1 28 . . . bmse001305 1 29 . . . bmse001305 1 30 . . . bmse001305 1 31 . . . bmse001305 1 32 . . . bmse001305 1 33 . . . bmse001305 1 34 . . . bmse001305 1 35 . . . bmse001305 1 36 . . . bmse001305 1 37 . . . bmse001305 1 38 . . . bmse001305 1 39 . . . bmse001305 1 40 . . . bmse001305 1 41 . . . bmse001305 1 42 . . . bmse001305 1 43 . . . bmse001305 1 44 . . . bmse001305 1 45 . . . bmse001305 1 46 . . . bmse001305 1 47 . . . bmse001305 1 48 . . . bmse001305 1 49 . . . bmse001305 1 50 . . . bmse001305 1 51 . . . bmse001305 1 52 . . . bmse001305 1 53 . . . bmse001305 1 54 . . . bmse001305 1 55 . . . bmse001305 1 56 . . . bmse001305 1 57 . . . bmse001305 1 58 . . . bmse001305 1 59 . . . bmse001305 1 60 . . . bmse001305 1 61 . . . bmse001305 1 62 . . . bmse001305 1 63 . . . bmse001305 1 64 . . . bmse001305 1 65 . . . bmse001305 1 66 . . . bmse001305 1 67 . . . bmse001305 1 68 . . . bmse001305 1 69 . . . bmse001305 1 70 . . . bmse001305 1 71 . . . bmse001305 1 72 . . . bmse001305 1 73 . . . bmse001305 1 74 . . . bmse001305 1 75 . . . bmse001305 1 76 . . . bmse001305 1 77 . . . bmse001305 1 78 . . . bmse001305 1 79 . . . bmse001305 1 80 . . . bmse001305 1 81 . . . bmse001305 1 82 . . . bmse001305 1 83 . . . bmse001305 1 84 . . . bmse001305 1 85 . . . bmse001305 1 86 . . . bmse001305 1 87 . . . bmse001305 1 88 . . . bmse001305 1 89 . . . bmse001305 1 90 . . . bmse001305 1 91 . . . bmse001305 1 92 . . . bmse001305 1 93 . . . bmse001305 1 94 . . . bmse001305 1 95 . . . bmse001305 1 96 . . . bmse001305 1 97 . . . bmse001305 1 98 . . . bmse001305 1 99 . . . bmse001305 1 100 . . . bmse001305 1 101 . . . bmse001305 1 102 . . . bmse001305 1 103 . . . bmse001305 1 104 . . . bmse001305 1 105 . . . bmse001305 1 106 . . . bmse001305 1 107 . . . bmse001305 1 108 . . . bmse001305 1 109 . . . bmse001305 1 110 . . . bmse001305 1 111 . . . bmse001305 1 112 . . . bmse001305 1 113 . . . bmse001305 1 114 . . . bmse001305 1 115 . . . bmse001305 1 116 . . . bmse001305 1 117 . . . bmse001305 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 . 0.56 . 'relative height' bmse001305 1 2 . 0.61 . 'relative height' bmse001305 1 3 . 0.70 . 'relative height' bmse001305 1 4 . 0.67 . 'relative height' bmse001305 1 5 . 1.14 . 'relative height' bmse001305 1 6 . 1.19 . 'relative height' bmse001305 1 7 . 0.96 . 'relative height' bmse001305 1 8 . 0.94 . 'relative height' bmse001305 1 9 . 0.40 . 'relative height' bmse001305 1 10 . 0.47 . 'relative height' bmse001305 1 11 . 0.65 . 'relative height' bmse001305 1 12 . 0.63 . 'relative height' bmse001305 1 13 . 0.44 . 'relative height' bmse001305 1 14 . 0.36 . 'relative height' bmse001305 1 15 . 0.39 . 'relative height' bmse001305 1 16 . 0.60 . 'relative height' bmse001305 1 17 . 0.59 . 'relative height' bmse001305 1 18 . 0.36 . 'relative height' bmse001305 1 19 . 0.51 . 'relative height' bmse001305 1 20 . 0.90 . 'relative height' bmse001305 1 21 . 1.06 . 'relative height' bmse001305 1 22 . 0.95 . 'relative height' bmse001305 1 23 . 0.55 . 'relative height' bmse001305 1 24 . 0.52 . 'relative height' bmse001305 1 25 . 0.85 . 'relative height' bmse001305 1 26 . 0.70 . 'relative height' bmse001305 1 27 . 0.81 . 'relative height' bmse001305 1 28 . 1.13 . 'relative height' bmse001305 1 29 . 15.00 . 'relative height' bmse001305 1 30 . 0.47 . 'relative height' bmse001305 1 31 . 0.46 . 'relative height' bmse001305 1 32 . 0.85 . 'relative height' bmse001305 1 33 . 0.74 . 'relative height' bmse001305 1 34 . 0.49 . 'relative height' bmse001305 1 35 . 0.39 . 'relative height' bmse001305 1 36 . 0.56 . 'relative height' bmse001305 1 37 . 0.58 . 'relative height' bmse001305 1 38 . 0.59 . 'relative height' bmse001305 1 39 . 0.59 . 'relative height' bmse001305 1 40 . 0.62 . 'relative height' bmse001305 1 41 . 0.60 . 'relative height' bmse001305 1 42 . 0.58 . 'relative height' bmse001305 1 43 . 0.53 . 'relative height' bmse001305 1 44 . 0.74 . 'relative height' bmse001305 1 45 . 0.85 . 'relative height' bmse001305 1 46 . 1.51 . 'relative height' bmse001305 1 47 . 1.53 . 'relative height' bmse001305 1 48 . 1.55 . 'relative height' bmse001305 1 49 . 1.50 . 'relative height' bmse001305 1 50 . 1.34 . 'relative height' bmse001305 1 51 . 1.47 . 'relative height' bmse001305 1 52 . 1.62 . 'relative height' bmse001305 1 53 . 1.22 . 'relative height' bmse001305 1 54 . 0.91 . 'relative height' bmse001305 1 55 . 1.16 . 'relative height' bmse001305 1 56 . 0.62 . 'relative height' bmse001305 1 57 . 0.57 . 'relative height' bmse001305 1 58 . 0.34 . 'relative height' bmse001305 1 59 . 0.19 . 'relative height' bmse001305 1 60 . 0.22 . 'relative height' bmse001305 1 61 . 0.44 . 'relative height' bmse001305 1 62 . 0.59 . 'relative height' bmse001305 1 63 . 0.89 . 'relative height' bmse001305 1 64 . 1.33 . 'relative height' bmse001305 1 65 . 1.21 . 'relative height' bmse001305 1 66 . 0.95 . 'relative height' bmse001305 1 67 . 0.76 . 'relative height' bmse001305 1 68 . 0.84 . 'relative height' bmse001305 1 69 . 0.36 . 'relative height' bmse001305 1 70 . 0.17 . 'relative height' bmse001305 1 71 . 0.15 . 'relative height' bmse001305 1 72 . 0.18 . 'relative height' bmse001305 1 73 . 0.63 . 'relative height' bmse001305 1 74 . 1.05 . 'relative height' bmse001305 1 75 . 1.36 . 'relative height' bmse001305 1 76 . 1.58 . 'relative height' bmse001305 1 77 . 8.35 . 'relative height' bmse001305 1 78 . 7.90 . 'relative height' bmse001305 1 79 . 0.18 . 'relative height' bmse001305 1 80 . 0.22 . 'relative height' bmse001305 1 81 . 0.24 . 'relative height' bmse001305 1 82 . 0.50 . 'relative height' bmse001305 1 83 . 0.63 . 'relative height' bmse001305 1 84 . 0.68 . 'relative height' bmse001305 1 85 . 1.07 . 'relative height' bmse001305 1 86 . 0.99 . 'relative height' bmse001305 1 87 . 1.11 . 'relative height' bmse001305 1 88 . 0.71 . 'relative height' bmse001305 1 89 . 0.63 . 'relative height' bmse001305 1 90 . 0.45 . 'relative height' bmse001305 1 91 . 0.84 . 'relative height' bmse001305 1 92 . 0.92 . 'relative height' bmse001305 1 93 . 0.50 . 'relative height' bmse001305 1 94 . 0.19 . 'relative height' bmse001305 1 95 . 0.23 . 'relative height' bmse001305 1 96 . 0.18 . 'relative height' bmse001305 1 97 . 0.22 . 'relative height' bmse001305 1 98 . 0.56 . 'relative height' bmse001305 1 99 . 1.33 . 'relative height' bmse001305 1 100 . 8.16 . 'relative height' bmse001305 1 101 . 8.04 . 'relative height' bmse001305 1 102 . 1.06 . 'relative height' bmse001305 1 103 . 0.96 . 'relative height' bmse001305 1 104 . 0.60 . 'relative height' bmse001305 1 105 . 0.66 . 'relative height' bmse001305 1 106 . 0.58 . 'relative height' bmse001305 1 107 . 0.31 . 'relative height' bmse001305 1 108 . 0.24 . 'relative height' bmse001305 1 109 . 0.20 . 'relative height' bmse001305 1 110 . 0.20 . 'relative height' bmse001305 1 111 . 0.17 . 'relative height' bmse001305 1 112 . 0.26 . 'relative height' bmse001305 1 113 . 0.28 . 'relative height' bmse001305 1 114 . 0.52 . 'relative height' bmse001305 1 115 . 0.46 . 'relative height' bmse001305 1 116 . 0.47 . 'relative height' bmse001305 1 117 . 0.21 . 'relative height' bmse001305 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 5.5995 . . . . . . . . . . . bmse001305 1 2 . 1 5.5813 . . . . . . . . . . . bmse001305 1 3 . 1 5.5693 . . . . . . . . . . . bmse001305 1 4 . 1 5.5510 . . . . . . . . . . . bmse001305 1 5 . 1 5.2829 . . . . . . . . . . . bmse001305 1 6 . 1 5.2630 . . . . . . . . . . . bmse001305 1 7 . 1 5.2526 . . . . . . . . . . . bmse001305 1 8 . 1 5.2327 . . . . . . . . . . . bmse001305 1 9 . 1 3.0438 . . . . . . . . . . . bmse001305 1 10 . 1 3.0363 . . . . . . . . . . . bmse001305 1 11 . 1 3.0267 . . . . . . . . . . . bmse001305 1 12 . 1 3.0209 . . . . . . . . . . . bmse001305 1 13 . 1 3.0109 . . . . . . . . . . . bmse001305 1 14 . 1 3.0034 . . . . . . . . . . . bmse001305 1 15 . 1 2.8566 . . . . . . . . . . . bmse001305 1 16 . 1 2.8444 . . . . . . . . . . . bmse001305 1 17 . 1 2.8359 . . . . . . . . . . . bmse001305 1 18 . 1 2.8238 . . . . . . . . . . . bmse001305 1 19 . 1 2.6537 . . . . . . . . . . . bmse001305 1 20 . 1 2.6403 . . . . . . . . . . . bmse001305 1 21 . 1 2.6275 . . . . . . . . . . . bmse001305 1 22 . 1 2.6143 . . . . . . . . . . . bmse001305 1 23 . 1 2.6012 . . . . . . . . . . . bmse001305 1 24 . 1 2.2667 . . . . . . . . . . . bmse001305 1 25 . 1 2.2540 . . . . . . . . . . . bmse001305 1 26 . 1 2.2460 . . . . . . . . . . . bmse001305 1 27 . 1 2.2409 . . . . . . . . . . . bmse001305 1 28 . 1 2.2334 . . . . . . . . . . . bmse001305 1 29 . 1 2.2195 . . . . . . . . . . . bmse001305 1 30 . 1 2.1342 . . . . . . . . . . . bmse001305 1 31 . 1 2.1226 . . . . . . . . . . . bmse001305 1 32 . 1 2.1135 . . . . . . . . . . . bmse001305 1 33 . 1 2.1021 . . . . . . . . . . . bmse001305 1 34 . 1 2.0929 . . . . . . . . . . . bmse001305 1 35 . 1 2.0815 . . . . . . . . . . . bmse001305 1 36 . 1 1.8931 . . . . . . . . . . . bmse001305 1 37 . 1 1.8901 . . . . . . . . . . . bmse001305 1 38 . 1 1.8805 . . . . . . . . . . . bmse001305 1 39 . 1 1.8776 . . . . . . . . . . . bmse001305 1 40 . 1 1.8670 . . . . . . . . . . . bmse001305 1 41 . 1 1.8623 . . . . . . . . . . . bmse001305 1 42 . 1 1.8546 . . . . . . . . . . . bmse001305 1 43 . 1 1.8499 . . . . . . . . . . . bmse001305 1 44 . 1 1.7762 . . . . . . . . . . . bmse001305 1 45 . 1 1.7706 . . . . . . . . . . . bmse001305 1 46 . 1 1.7490 . . . . . . . . . . . bmse001305 1 47 . 1 1.7419 . . . . . . . . . . . bmse001305 1 48 . 1 1.7328 . . . . . . . . . . . bmse001305 1 49 . 1 1.7246 . . . . . . . . . . . bmse001305 1 50 . 1 1.7152 . . . . . . . . . . . bmse001305 1 51 . 1 1.7077 . . . . . . . . . . . bmse001305 1 52 . 1 1.6996 . . . . . . . . . . . bmse001305 1 53 . 1 1.6902 . . . . . . . . . . . bmse001305 1 54 . 1 1.6807 . . . . . . . . . . . bmse001305 1 55 . 1 1.6749 . . . . . . . . . . . bmse001305 1 56 . 1 1.6571 . . . . . . . . . . . bmse001305 1 57 . 1 1.6498 . . . . . . . . . . . bmse001305 1 58 . 1 1.6422 . . . . . . . . . . . bmse001305 1 59 . 1 1.5893 . . . . . . . . . . . bmse001305 1 60 . 1 1.5812 . . . . . . . . . . . bmse001305 1 61 . 1 1.5712 . . . . . . . . . . . bmse001305 1 62 . 1 1.5626 . . . . . . . . . . . bmse001305 1 63 . 1 1.5548 . . . . . . . . . . . bmse001305 1 64 . 1 1.5458 . . . . . . . . . . . bmse001305 1 65 . 1 1.5345 . . . . . . . . . . . bmse001305 1 66 . 1 1.5298 . . . . . . . . . . . bmse001305 1 67 . 1 1.5244 . . . . . . . . . . . bmse001305 1 68 . 1 1.5205 . . . . . . . . . . . bmse001305 1 69 . 1 1.5113 . . . . . . . . . . . bmse001305 1 70 . 1 1.5023 . . . . . . . . . . . bmse001305 1 71 . 1 1.4978 . . . . . . . . . . . bmse001305 1 72 . 1 1.4936 . . . . . . . . . . . bmse001305 1 73 . 1 1.4531 . . . . . . . . . . . bmse001305 1 74 . 1 1.4391 . . . . . . . . . . . bmse001305 1 75 . 1 1.4287 . . . . . . . . . . . bmse001305 1 76 . 1 1.4125 . . . . . . . . . . . bmse001305 1 77 . 1 1.4064 . . . . . . . . . . . bmse001305 1 78 . 1 1.3946 . . . . . . . . . . . bmse001305 1 79 . 1 1.2910 . . . . . . . . . . . bmse001305 1 80 . 1 1.2852 . . . . . . . . . . . bmse001305 1 81 . 1 1.2772 . . . . . . . . . . . bmse001305 1 82 . 1 1.2650 . . . . . . . . . . . bmse001305 1 83 . 1 1.2585 . . . . . . . . . . . bmse001305 1 84 . 1 1.2524 . . . . . . . . . . . bmse001305 1 85 . 1 1.2399 . . . . . . . . . . . bmse001305 1 86 . 1 1.2353 . . . . . . . . . . . bmse001305 1 87 . 1 1.2204 . . . . . . . . . . . bmse001305 1 88 . 1 1.2023 . . . . . . . . . . . bmse001305 1 89 . 1 1.1968 . . . . . . . . . . . bmse001305 1 90 . 1 1.1912 . . . . . . . . . . . bmse001305 1 91 . 1 1.1765 . . . . . . . . . . . bmse001305 1 92 . 1 1.1536 . . . . . . . . . . . bmse001305 1 93 . 1 1.1275 . . . . . . . . . . . bmse001305 1 94 . 1 1.0663 . . . . . . . . . . . bmse001305 1 95 . 1 1.0610 . . . . . . . . . . . bmse001305 1 96 . 1 1.0555 . . . . . . . . . . . bmse001305 1 97 . 1 1.0510 . . . . . . . . . . . bmse001305 1 98 . 1 1.0385 . . . . . . . . . . . bmse001305 1 99 . 1 1.0184 . . . . . . . . . . . bmse001305 1 100 . 1 1.0064 . . . . . . . . . . . bmse001305 1 101 . 1 0.9935 . . . . . . . . . . . bmse001305 1 102 . 1 0.9853 . . . . . . . . . . . bmse001305 1 103 . 1 0.9786 . . . . . . . . . . . bmse001305 1 104 . 1 0.9677 . . . . . . . . . . . bmse001305 1 105 . 1 0.9631 . . . . . . . . . . . bmse001305 1 106 . 1 0.9577 . . . . . . . . . . . bmse001305 1 107 . 1 0.9435 . . . . . . . . . . . bmse001305 1 108 . 1 0.9367 . . . . . . . . . . . bmse001305 1 109 . 1 0.8797 . . . . . . . . . . . bmse001305 1 110 . 1 0.8667 . . . . . . . . . . . bmse001305 1 111 . 1 0.8590 . . . . . . . . . . . bmse001305 1 112 . 1 0.7813 . . . . . . . . . . . bmse001305 1 113 . 1 0.7751 . . . . . . . . . . . bmse001305 1 114 . 1 0.7572 . . . . . . . . . . . bmse001305 1 115 . 1 0.7500 . . . . . . . . . . . bmse001305 1 116 . 1 0.7306 . . . . . . . . . . . bmse001305 1 117 . 1 0.7086 . . . . . . . . . . . bmse001305 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 bmse001305 _Spectral_peak_list.ID 2 _Spectral_peak_list.Name . _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 . . . . . . bmse001305 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 . . bmse001305 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 22 . . . bmse001305 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 22 . 2.82 . 'relative height' bmse001305 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 22 . 1 76.7889 . . . . . . . . . . . bmse001305 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 22 1 . . . . 15 76.7889 1 . 1 1 1 BMET001305 C15 . . . bmse001305 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 bmse001305 _Spectral_peak_list.ID 3 _Spectral_peak_list.Name . _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 . . . . . . bmse001305 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 . . bmse001305 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 . . . bmse001305 3 2 . . . bmse001305 3 3 . . . bmse001305 3 4 . . . bmse001305 3 5 . . . bmse001305 3 6 . . . bmse001305 3 7 . . . bmse001305 3 8 . . . bmse001305 3 9 . . . bmse001305 3 10 . . . bmse001305 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 . 1.07 . 'relative height' bmse001305 3 2 . 7.27 . 'relative height' bmse001305 3 3 . 15.00 . 'relative height' bmse001305 3 4 . 3.80 . 'relative height' bmse001305 3 5 . 8.01 . 'relative height' bmse001305 3 6 . 14.46 . 'relative height' bmse001305 3 7 . 12.40 . 'relative height' bmse001305 3 8 . 13.11 . 'relative height' bmse001305 3 9 . 12.02 . 'relative height' bmse001305 3 10 . 11.79 . 'relative height' bmse001305 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 . 1 133.5847 . . . . . . . . . . . bmse001305 3 2 . 1 133.3077 . . . . . . . . . . . bmse001305 3 3 . 1 76.7970 . . . . . . . . . . . bmse001305 3 4 . 1 61.3344 . . . . . . . . . . . bmse001305 3 5 . 1 53.3772 . . . . . . . . . . . bmse001305 3 6 . 1 49.1213 . . . . . . . . . . . bmse001305 3 7 . 1 45.7126 . . . . . . . . . . . bmse001305 3 8 . 1 42.2160 . . . . . . . . . . . bmse001305 3 9 . 1 41.5342 . . . . . . . . . . . bmse001305 3 10 . 1 39.8637 . . . . . . . . . . . bmse001305 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 bmse001305 _Spectral_peak_list.ID 4 _Spectral_peak_list.Name . _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 . . . . . . bmse001305 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 . . bmse001305 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 21 . . . bmse001305 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 21 . 0.13 . 'relative height' bmse001305 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 21 . 1 14.0366 . . . . . . . . . . . bmse001305 4 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peaks_2D_1H-13C_HSQC_set01 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peaks_2D_1H-13C_HSQC_set01 _Spectral_peak_list.Entry_ID bmse001305 _Spectral_peak_list.ID 5 _Spectral_peak_list.Name . _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.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' . . 165.00 ppm . . . . . . bmse001305 5 2 . . H 1 'Full H' . . 12.99 ppm . . . . . . bmse001305 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 . . bmse001305 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 . . . bmse001305 5 2 . . . bmse001305 5 3 . . . bmse001305 5 4 . . . bmse001305 5 5 . . . bmse001305 5 6 . . . bmse001305 5 7 . . . bmse001305 5 8 . . . bmse001305 5 9 . . . bmse001305 5 10 . . . bmse001305 5 11 . . . bmse001305 5 12 . . . bmse001305 5 13 . . . bmse001305 5 14 . . . bmse001305 5 15 . . . bmse001305 5 16 . . . bmse001305 5 17 . . . bmse001305 5 18 . . . bmse001305 5 19 . . . bmse001305 5 20 . . . bmse001305 5 21 . . . bmse001305 5 22 . . . bmse001305 5 23 . . . bmse001305 5 24 . . . bmse001305 5 25 . . . bmse001305 5 26 . . . bmse001305 5 27 . . . bmse001305 5 28 . . . bmse001305 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 . 41863.14 . 'relative height' bmse001305 5 2 . 82445.27 . 'relative height' bmse001305 5 3 . 132348.97 . 'relative height' bmse001305 5 4 . 127162.66 . 'relative height' bmse001305 5 5 . 127491.14 . 'relative height' bmse001305 5 6 . 85893.34 . 'relative height' bmse001305 5 7 . 105663.57 . 'relative height' bmse001305 5 8 . 97060.34 . 'relative height' bmse001305 5 9 . 369388.50 . 'relative height' bmse001305 5 10 . 74798.14 . 'relative height' bmse001305 5 11 . 56434.90 . 'relative height' bmse001305 5 12 . 72731.52 . 'relative height' bmse001305 5 13 . 141255.04 . 'relative height' bmse001305 5 14 . 76469.63 . 'relative height' bmse001305 5 15 . 71431.40 . 'relative height' bmse001305 5 16 . 89313.76 . 'relative height' bmse001305 5 17 . 74934.38 . 'relative height' bmse001305 5 18 . 57679.29 . 'relative height' bmse001305 5 19 . 95678.63 . 'relative height' bmse001305 5 20 . 65435.69 . 'relative height' bmse001305 5 21 . 93983.21 . 'relative height' bmse001305 5 22 . 95396.56 . 'relative height' bmse001305 5 23 . 113055.92 . 'relative height' bmse001305 5 24 . 112460.28 . 'relative height' bmse001305 5 25 . 110982.40 . 'relative height' bmse001305 5 26 . 230688.41 . 'relative height' bmse001305 5 27 . 138152.23 . 'relative height' bmse001305 5 28 . 149293.78 . 'relative height' bmse001305 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 . 1 133.7301 . . . . . . . . . . . bmse001305 5 1 . 2 5.5755 . . . . . . . . . . . bmse001305 5 2 . 1 133.3566 . . . . . . . . . . . bmse001305 5 2 . 2 5.2581 . . . . . . . . . . . bmse001305 5 3 . 1 76.8344 . . . . . . . . . . . bmse001305 5 3 . 2 4.6394 . . . . . . . . . . . bmse001305 5 4 . 1 61.4260 . . . . . . . . . . . bmse001305 5 4 . 2 3.0234 . . . . . . . . . . . bmse001305 5 5 . 1 53.4817 . . . . . . . . . . . bmse001305 5 5 . 2 2.8361 . . . . . . . . . . . bmse001305 5 6 . 1 49.2758 . . . . . . . . . . . bmse001305 5 6 . 2 2.2417 . . . . . . . . . . . bmse001305 5 7 . 1 45.8488 . . . . . . . . . . . bmse001305 5 7 . 2 2.1093 . . . . . . . . . . . bmse001305 5 8 . 1 42.3180 . . . . . . . . . . . bmse001305 5 8 . 2 2.6261 . . . . . . . . . . . bmse001305 5 9 . 1 41.3834 . . . . . . . . . . . bmse001305 5 9 . 2 2.2256 . . . . . . . . . . . bmse001305 5 10 . 1 41.5132 . . . . . . . . . . . bmse001305 5 10 . 2 0.9820 . . . . . . . . . . . bmse001305 5 11 . 1 39.9555 . . . . . . . . . . . bmse001305 5 11 . 2 1.0164 . . . . . . . . . . . bmse001305 5 12 . 1 33.5688 . . . . . . . . . . . bmse001305 5 12 . 2 0.9935 . . . . . . . . . . . bmse001305 5 13 . 1 33.5688 . . . . . . . . . . . bmse001305 5 13 . 2 1.6940 . . . . . . . . . . . bmse001305 5 14 . 1 33.2810 . . . . . . . . . . . bmse001305 5 14 . 2 1.7279 . . . . . . . . . . . bmse001305 5 15 . 1 33.3047 . . . . . . . . . . . bmse001305 5 15 . 2 1.4266 . . . . . . . . . . . bmse001305 5 16 . 1 32.6173 . . . . . . . . . . . bmse001305 5 16 . 2 1.6719 . . . . . . . . . . . bmse001305 5 17 . 1 32.6173 . . . . . . . . . . . bmse001305 5 17 . 2 1.4186 . . . . . . . . . . . bmse001305 5 18 . 1 32.0009 . . . . . . . . . . . bmse001305 5 18 . 2 1.1653 . . . . . . . . . . . bmse001305 5 19 . 1 32.0247 . . . . . . . . . . . bmse001305 5 19 . 2 1.8745 . . . . . . . . . . . bmse001305 5 20 . 1 31.4320 . . . . . . . . . . . bmse001305 5 20 . 2 0.7466 . . . . . . . . . . . bmse001305 5 21 . 1 31.4795 . . . . . . . . . . . bmse001305 5 21 . 2 1.7572 . . . . . . . . . . . bmse001305 5 22 . 1 26.4541 . . . . . . . . . . . bmse001305 5 22 . 2 1.2106 . . . . . . . . . . . bmse001305 5 23 . 1 26.5015 . . . . . . . . . . . bmse001305 5 23 . 2 1.7572 . . . . . . . . . . . bmse001305 5 24 . 1 26.1460 . . . . . . . . . . . bmse001305 5 24 . 2 1.2319 . . . . . . . . . . . bmse001305 5 25 . 1 26.1697 . . . . . . . . . . . bmse001305 5 25 . 2 1.7092 . . . . . . . . . . . bmse001305 5 26 . 1 22.2754 . . . . . . . . . . . bmse001305 5 26 . 2 1.4116 . . . . . . . . . . . bmse001305 5 27 . 1 18.9802 . . . . . . . . . . . bmse001305 5 27 . 2 1.5440 . . . . . . . . . . . bmse001305 5 28 . 1 14.1692 . . . . . . . . . . . bmse001305 5 28 . 2 1.0078 . . . . . . . . . . . bmse001305 5 stop_ save_