######################### # 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 bmse001308 _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 . . . . . . bmse001308 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 . . bmse001308 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 . . . bmse001308 1 2 . . . bmse001308 1 3 . . . bmse001308 1 4 . . . bmse001308 1 5 . . . bmse001308 1 6 . . . bmse001308 1 7 . . . bmse001308 1 8 . . . bmse001308 1 9 . . . bmse001308 1 10 . . . bmse001308 1 11 . . . bmse001308 1 12 . . . bmse001308 1 13 . . . bmse001308 1 14 . . . bmse001308 1 15 . . . bmse001308 1 16 . . . bmse001308 1 17 . . . bmse001308 1 18 . . . bmse001308 1 19 . . . bmse001308 1 20 . . . bmse001308 1 21 . . . bmse001308 1 22 . . . bmse001308 1 23 . . . bmse001308 1 24 . . . bmse001308 1 25 . . . bmse001308 1 26 . . . bmse001308 1 27 . . . bmse001308 1 28 . . . bmse001308 1 29 . . . bmse001308 1 30 . . . bmse001308 1 31 . . . bmse001308 1 32 . . . bmse001308 1 33 . . . bmse001308 1 34 . . . bmse001308 1 35 . . . bmse001308 1 36 . . . bmse001308 1 37 . . . bmse001308 1 38 . . . bmse001308 1 39 . . . bmse001308 1 40 . . . bmse001308 1 41 . . . bmse001308 1 42 . . . bmse001308 1 43 . . . bmse001308 1 44 . . . bmse001308 1 45 . . . bmse001308 1 46 . . . bmse001308 1 47 . . . bmse001308 1 48 . . . bmse001308 1 49 . . . bmse001308 1 50 . . . bmse001308 1 51 . . . bmse001308 1 52 . . . bmse001308 1 53 . . . bmse001308 1 54 . . . bmse001308 1 55 . . . bmse001308 1 56 . . . bmse001308 1 57 . . . bmse001308 1 58 . . . bmse001308 1 59 . . . bmse001308 1 60 . . . bmse001308 1 61 . . . bmse001308 1 62 . . . bmse001308 1 63 . . . bmse001308 1 64 . . . bmse001308 1 65 . . . bmse001308 1 66 . . . bmse001308 1 67 . . . bmse001308 1 68 . . . bmse001308 1 69 . . . bmse001308 1 70 . . . bmse001308 1 71 . . . bmse001308 1 72 . . . bmse001308 1 73 . . . bmse001308 1 74 . . . bmse001308 1 75 . . . bmse001308 1 76 . . . bmse001308 1 77 . . . bmse001308 1 78 . . . bmse001308 1 79 . . . bmse001308 1 80 . . . bmse001308 1 81 . . . bmse001308 1 82 . . . bmse001308 1 83 . . . bmse001308 1 84 . . . bmse001308 1 85 . . . bmse001308 1 86 . . . bmse001308 1 87 . . . bmse001308 1 88 . . . bmse001308 1 89 . . . bmse001308 1 90 . . . bmse001308 1 91 . . . bmse001308 1 92 . . . bmse001308 1 93 . . . bmse001308 1 94 . . . bmse001308 1 95 . . . bmse001308 1 96 . . . bmse001308 1 97 . . . bmse001308 1 98 . . . bmse001308 1 99 . . . bmse001308 1 100 . . . bmse001308 1 101 . . . bmse001308 1 102 . . . bmse001308 1 103 . . . bmse001308 1 104 . . . bmse001308 1 105 . . . bmse001308 1 106 . . . bmse001308 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 . 0.1735586 . 'relative height' bmse001308 1 2 . 0.2104134 . 'relative height' bmse001308 1 3 . 0.163985 . 'relative height' bmse001308 1 4 . 0.357958 . 'relative height' bmse001308 1 5 . 0.2843048 . 'relative height' bmse001308 1 6 . 0.4764859 . 'relative height' bmse001308 1 7 . 0.6074513 . 'relative height' bmse001308 1 8 . 0.4716911 . 'relative height' bmse001308 1 9 . 0.4832306 . 'relative height' bmse001308 1 10 . 0.1362646 . 'relative height' bmse001308 1 11 . 0.1155662 . 'relative height' bmse001308 1 12 . 0.317226 . 'relative height' bmse001308 1 13 . 0.2947615 . 'relative height' bmse001308 1 14 . 0.1729835 . 'relative height' bmse001308 1 15 . 0.1457123 . 'relative height' bmse001308 1 16 . 0.2238999 . 'relative height' bmse001308 1 17 . 0.5099115 . 'relative height' bmse001308 1 18 . 0.559275 . 'relative height' bmse001308 1 19 . 0.259387 . 'relative height' bmse001308 1 20 . 0.2305036 . 'relative height' bmse001308 1 21 . 0.5748144 . 'relative height' bmse001308 1 22 . 0.4161616 . 'relative height' bmse001308 1 23 . 0.1748947 . 'relative height' bmse001308 1 24 . 0.1632487 . 'relative height' bmse001308 1 25 . 0.1766165 . 'relative height' bmse001308 1 26 . 0.1737501 . 'relative height' bmse001308 1 27 . 0.07364505 . 'relative height' bmse001308 1 28 . 0.06731421 . 'relative height' bmse001308 1 29 . 0.06815918 . 'relative height' bmse001308 1 30 . 0.06710521 . 'relative height' bmse001308 1 31 . 0.2351747 . 'relative height' bmse001308 1 32 . 0.2295879 . 'relative height' bmse001308 1 33 . 0.3060382 . 'relative height' bmse001308 1 34 . 0.3598112 . 'relative height' bmse001308 1 35 . 0.2685228 . 'relative height' bmse001308 1 36 . 0.2591087 . 'relative height' bmse001308 1 37 . 0.4110868 . 'relative height' bmse001308 1 38 . 0.3906181 . 'relative height' bmse001308 1 39 . 0.1637251 . 'relative height' bmse001308 1 40 . 0.04822689 . 'relative height' bmse001308 1 41 . 0.04559413 . 'relative height' bmse001308 1 42 . 0.08440416 . 'relative height' bmse001308 1 43 . 0.04633093 . 'relative height' bmse001308 1 44 . 0.1640417 . 'relative height' bmse001308 1 45 . 0.1490249 . 'relative height' bmse001308 1 46 . 0.09235666 . 'relative height' bmse001308 1 47 . 1.503259 . 'relative height' bmse001308 1 48 . 2.975937 . 'relative height' bmse001308 1 49 . 0.05148992 . 'relative height' bmse001308 1 50 . 0.1476393 . 'relative height' bmse001308 1 51 . 0.1806904 . 'relative height' bmse001308 1 52 . 0.1797259 . 'relative height' bmse001308 1 53 . 0.125565 . 'relative height' bmse001308 1 54 . 0.1999414 . 'relative height' bmse001308 1 55 . 0.3979867 . 'relative height' bmse001308 1 56 . 0.1601093 . 'relative height' bmse001308 1 57 . 0.1441474 . 'relative height' bmse001308 1 58 . 0.06080861 . 'relative height' bmse001308 1 59 . 0.1100143 . 'relative height' bmse001308 1 60 . 0.0842433 . 'relative height' bmse001308 1 61 . 0.3596654 . 'relative height' bmse001308 1 62 . 0.3384014 . 'relative height' bmse001308 1 63 . 0.3797556 . 'relative height' bmse001308 1 64 . 0.5397715 . 'relative height' bmse001308 1 65 . 0.4997599 . 'relative height' bmse001308 1 66 . 0.4065498 . 'relative height' bmse001308 1 67 . 0.1595396 . 'relative height' bmse001308 1 68 . 0.1885006 . 'relative height' bmse001308 1 69 . 0.215132 . 'relative height' bmse001308 1 70 . 0.3085859 . 'relative height' bmse001308 1 71 . 0.1941517 . 'relative height' bmse001308 1 72 . 0.181928 . 'relative height' bmse001308 1 73 . 0.1944479 . 'relative height' bmse001308 1 74 . 0.1749902 . 'relative height' bmse001308 1 75 . 0.1740818 . 'relative height' bmse001308 1 76 . 0.1598731 . 'relative height' bmse001308 1 77 . 0.1485994 . 'relative height' bmse001308 1 78 . 0.147279 . 'relative height' bmse001308 1 79 . 0.220364 . 'relative height' bmse001308 1 80 . 0.2473712 . 'relative height' bmse001308 1 81 . 0.1635223 . 'relative height' bmse001308 1 82 . 0.2202223 . 'relative height' bmse001308 1 83 . 0.1486909 . 'relative height' bmse001308 1 84 . 0.06998435 . 'relative height' bmse001308 1 85 . 0.1666344 . 'relative height' bmse001308 1 86 . 0.1948283 . 'relative height' bmse001308 1 87 . 0.1848563 . 'relative height' bmse001308 1 88 . 0.146126 . 'relative height' bmse001308 1 89 . 0.07642265 . 'relative height' bmse001308 1 90 . 0.08242001 . 'relative height' bmse001308 1 91 . 0.07028169 . 'relative height' bmse001308 1 92 . 0.05700493 . 'relative height' bmse001308 1 93 . 0.3087617 . 'relative height' bmse001308 1 94 . 0.5692672 . 'relative height' bmse001308 1 95 . 0.7283572 . 'relative height' bmse001308 1 96 . 0.4977947 . 'relative height' bmse001308 1 97 . 0.2158472 . 'relative height' bmse001308 1 98 . 0.04531533 . 'relative height' bmse001308 1 99 . 0.04743139 . 'relative height' bmse001308 1 100 . 0.05120082 . 'relative height' bmse001308 1 101 . 1.086205 . 'relative height' bmse001308 1 102 . 1.074007 . 'relative height' bmse001308 1 103 . 0.04127706 . 'relative height' bmse001308 1 104 . 0.03931352 . 'relative height' bmse001308 1 105 . 0.03815161 . 'relative height' bmse001308 1 106 . 0.06309367 . 'relative height' bmse001308 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 12.045459 . . . . . . . . . . . bmse001308 1 2 . 1 9.147288 . . . . . . . . . . . bmse001308 1 3 . 1 6.955638 . . . . . . . . . . . bmse001308 1 4 . 1 6.949979 . . . . . . . . . . . bmse001308 1 5 . 1 6.941873 . . . . . . . . . . . bmse001308 1 6 . 1 6.938558 . . . . . . . . . . . bmse001308 1 7 . 1 6.933179 . . . . . . . . . . . bmse001308 1 8 . 1 6.929315 . . . . . . . . . . . bmse001308 1 9 . 1 6.925093 . . . . . . . . . . . bmse001308 1 10 . 1 6.903674 . . . . . . . . . . . bmse001308 1 11 . 1 6.899364 . . . . . . . . . . . bmse001308 1 12 . 1 6.890571 . . . . . . . . . . . bmse001308 1 13 . 1 6.886529 . . . . . . . . . . . bmse001308 1 14 . 1 6.873923 . . . . . . . . . . . bmse001308 1 15 . 1 6.8698 . . . . . . . . . . . bmse001308 1 16 . 1 6.119911 . . . . . . . . . . . bmse001308 1 17 . 1 6.114014 . . . . . . . . . . . bmse001308 1 18 . 1 6.10944 . . . . . . . . . . . bmse001308 1 19 . 1 6.095756 . . . . . . . . . . . bmse001308 1 20 . 1 6.091287 . . . . . . . . . . . bmse001308 1 21 . 1 6.086652 . . . . . . . . . . . bmse001308 1 22 . 1 6.08228 . . . . . . . . . . . bmse001308 1 23 . 1 5.529635 . . . . . . . . . . . bmse001308 1 24 . 1 5.523687 . . . . . . . . . . . bmse001308 1 25 . 1 5.505205 . . . . . . . . . . . bmse001308 1 26 . 1 5.499023 . . . . . . . . . . . bmse001308 1 27 . 1 5.485536 . . . . . . . . . . . bmse001308 1 28 . 1 5.480025 . . . . . . . . . . . bmse001308 1 29 . 1 5.459695 . . . . . . . . . . . bmse001308 1 30 . 1 5.454041 . . . . . . . . . . . bmse001308 1 31 . 1 5.341404 . . . . . . . . . . . bmse001308 1 32 . 1 5.330734 . . . . . . . . . . . bmse001308 1 33 . 1 5.161079 . . . . . . . . . . . bmse001308 1 34 . 1 5.150188 . . . . . . . . . . . bmse001308 1 35 . 1 5.142149 . . . . . . . . . . . bmse001308 1 36 . 1 5.12741 . . . . . . . . . . . bmse001308 1 37 . 1 5.105474 . . . . . . . . . . . bmse001308 1 38 . 1 5.103369 . . . . . . . . . . . bmse001308 1 39 . 1 5.094653 . . . . . . . . . . . bmse001308 1 40 . 1 4.756337 . . . . . . . . . . . bmse001308 1 41 . 1 4.610876 . . . . . . . . . . . bmse001308 1 42 . 1 4.600843 . . . . . . . . . . . bmse001308 1 43 . 1 4.589605 . . . . . . . . . . . bmse001308 1 44 . 1 4.518924 . . . . . . . . . . . bmse001308 1 45 . 1 4.507567 . . . . . . . . . . . bmse001308 1 46 . 1 3.874714 . . . . . . . . . . . bmse001308 1 47 . 1 3.776505 . . . . . . . . . . . bmse001308 1 48 . 1 3.773142 . . . . . . . . . . . bmse001308 1 49 . 1 3.735983 . . . . . . . . . . . bmse001308 1 50 . 1 3.724078 . . . . . . . . . . . bmse001308 1 51 . 1 3.711993 . . . . . . . . . . . bmse001308 1 52 . 1 3.705425 . . . . . . . . . . . bmse001308 1 53 . 1 3.70084 . . . . . . . . . . . bmse001308 1 54 . 1 3.693271 . . . . . . . . . . . bmse001308 1 55 . 1 3.667726 . . . . . . . . . . . bmse001308 1 56 . 1 3.64774 . . . . . . . . . . . bmse001308 1 57 . 1 3.639868 . . . . . . . . . . . bmse001308 1 58 . 1 3.629262 . . . . . . . . . . . bmse001308 1 59 . 1 3.477846 . . . . . . . . . . . bmse001308 1 60 . 1 3.47338 . . . . . . . . . . . bmse001308 1 61 . 1 3.459531 . . . . . . . . . . . bmse001308 1 62 . 1 3.454849 . . . . . . . . . . . bmse001308 1 63 . 1 3.449691 . . . . . . . . . . . bmse001308 1 64 . 1 3.444347 . . . . . . . . . . . bmse001308 1 65 . 1 3.43108 . . . . . . . . . . . bmse001308 1 66 . 1 3.414578 . . . . . . . . . . . bmse001308 1 67 . 1 3.325157 . . . . . . . . . . . bmse001308 1 68 . 1 3.320193 . . . . . . . . . . . bmse001308 1 69 . 1 3.313417 . . . . . . . . . . . bmse001308 1 70 . 1 3.305944 . . . . . . . . . . . bmse001308 1 71 . 1 3.300569 . . . . . . . . . . . bmse001308 1 72 . 1 3.295562 . . . . . . . . . . . bmse001308 1 73 . 1 3.288439 . . . . . . . . . . . bmse001308 1 74 . 1 3.280016 . . . . . . . . . . . bmse001308 1 75 . 1 3.270463 . . . . . . . . . . . bmse001308 1 76 . 1 3.245795 . . . . . . . . . . . bmse001308 1 77 . 1 3.216194 . . . . . . . . . . . bmse001308 1 78 . 1 3.207116 . . . . . . . . . . . bmse001308 1 79 . 1 3.197534 . . . . . . . . . . . bmse001308 1 80 . 1 3.1883 . . . . . . . . . . . bmse001308 1 81 . 1 3.178628 . . . . . . . . . . . bmse001308 1 82 . 1 3.169287 . . . . . . . . . . . bmse001308 1 83 . 1 3.156935 . . . . . . . . . . . bmse001308 1 84 . 1 3.139459 . . . . . . . . . . . bmse001308 1 85 . 1 2.781881 . . . . . . . . . . . bmse001308 1 86 . 1 2.775552 . . . . . . . . . . . bmse001308 1 87 . 1 2.747544 . . . . . . . . . . . bmse001308 1 88 . 1 2.741416 . . . . . . . . . . . bmse001308 1 89 . 1 2.732861 . . . . . . . . . . . bmse001308 1 90 . 1 2.72692 . . . . . . . . . . . bmse001308 1 91 . 1 2.698451 . . . . . . . . . . . bmse001308 1 92 . 1 2.692796 . . . . . . . . . . . bmse001308 1 93 . 1 2.510163 . . . . . . . . . . . bmse001308 1 94 . 1 2.506699 . . . . . . . . . . . bmse001308 1 95 . 1 2.503089 . . . . . . . . . . . bmse001308 1 96 . 1 2.499547 . . . . . . . . . . . bmse001308 1 97 . 1 2.496085 . . . . . . . . . . . bmse001308 1 98 . 1 1.231452 . . . . . . . . . . . bmse001308 1 99 . 1 1.212008 . . . . . . . . . . . bmse001308 1 100 . 1 1.199588 . . . . . . . . . . . bmse001308 1 101 . 1 1.165335 . . . . . . . . . . . bmse001308 1 102 . 1 1.152938 . . . . . . . . . . . bmse001308 1 103 . 1 1.087992 . . . . . . . . . . . bmse001308 1 104 . 1 1.075591 . . . . . . . . . . . bmse001308 1 105 . 1 1.068603 . . . . . . . . . . . bmse001308 1 106 . 1 1.054609 . . . . . . . . . . . bmse001308 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 bmse001308 _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 . . . . . . bmse001308 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 . . bmse001308 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 . . . bmse001308 2 2 . . . bmse001308 2 3 . . . bmse001308 2 4 . . . bmse001308 2 5 . . . bmse001308 2 6 . . . bmse001308 2 7 . . . bmse001308 2 8 . . . bmse001308 2 9 . . . bmse001308 2 10 . . . bmse001308 2 11 . . . bmse001308 2 12 . . . bmse001308 2 13 . . . bmse001308 2 14 . . . bmse001308 2 15 . . . bmse001308 2 16 . . . bmse001308 2 17 . . . bmse001308 2 18 . . . bmse001308 2 19 . . . bmse001308 2 20 . . . bmse001308 2 21 . . . bmse001308 2 22 . . . bmse001308 2 23 . . . bmse001308 2 24 . . . bmse001308 2 25 . . . bmse001308 2 26 . . . bmse001308 2 27 . . . bmse001308 2 28 . . . bmse001308 2 29 . . . bmse001308 2 30 . . . bmse001308 2 31 . . . bmse001308 2 32 . . . bmse001308 2 33 . . . bmse001308 2 34 . . . bmse001308 2 35 . . . bmse001308 2 36 . . . bmse001308 2 37 . . . bmse001308 2 38 . . . bmse001308 2 39 . . . bmse001308 2 40 . . . bmse001308 2 41 . . . bmse001308 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 . 0.03 . 'relative height' bmse001308 2 2 . 0.06 . 'relative height' bmse001308 2 3 . 0.07 . 'relative height' bmse001308 2 4 . 0.03 . 'relative height' bmse001308 2 5 . 0.08 . 'relative height' bmse001308 2 6 . 0.03 . 'relative height' bmse001308 2 7 . 0.07 . 'relative height' bmse001308 2 8 . 0.04 . 'relative height' bmse001308 2 9 . 0.08 . 'relative height' bmse001308 2 10 . 0.1 . 'relative height' bmse001308 2 11 . 0.07 . 'relative height' bmse001308 2 12 . 0.03 . 'relative height' bmse001308 2 13 . 0.04 . 'relative height' bmse001308 2 14 . 0.08 . 'relative height' bmse001308 2 15 . 0.04 . 'relative height' bmse001308 2 16 . 0.09 . 'relative height' bmse001308 2 17 . 0.12 . 'relative height' bmse001308 2 18 . 0.11 . 'relative height' bmse001308 2 19 . 0.04 . 'relative height' bmse001308 2 20 . 0.08 . 'relative height' bmse001308 2 21 . 0.07 . 'relative height' bmse001308 2 22 . 0.03 . 'relative height' bmse001308 2 23 . 0.07 . 'relative height' bmse001308 2 24 . 0.07 . 'relative height' bmse001308 2 25 . 0.03 . 'relative height' bmse001308 2 26 . 0.07 . 'relative height' bmse001308 2 27 . 0.08 . 'relative height' bmse001308 2 28 . 0.08 . 'relative height' bmse001308 2 29 . 0.02 . 'relative height' bmse001308 2 30 . 0.07 . 'relative height' bmse001308 2 31 . 0.1 . 'relative height' bmse001308 2 32 . 0.09 . 'relative height' bmse001308 2 33 . 0.12 . 'relative height' bmse001308 2 34 . 0.1 . 'relative height' bmse001308 2 35 . 0.09 . 'relative height' bmse001308 2 36 . 0.06 . 'relative height' bmse001308 2 37 . 0.24 . 'relative height' bmse001308 2 38 . 0.05 . 'relative height' bmse001308 2 39 . 0.12 . 'relative height' bmse001308 2 40 . 0.32 . 'relative height' bmse001308 2 41 . 0.2 . 'relative height' bmse001308 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 . 1 197.2451 . . . . . . . . . . . bmse001308 2 2 . 1 197.0839 . . . . . . . . . . . bmse001308 2 3 . 1 164.8525 . . . . . . . . . . . bmse001308 2 4 . 1 164.7395 . . . . . . . . . . . bmse001308 2 5 . 1 162.9326 . . . . . . . . . . . bmse001308 2 6 . 1 162.795 . . . . . . . . . . . bmse001308 2 7 . 1 162.6121 . . . . . . . . . . . bmse001308 2 8 . 1 148.0381 . . . . . . . . . . . bmse001308 2 9 . 1 147.987 . . . . . . . . . . . bmse001308 2 10 . 1 146.4766 . . . . . . . . . . . bmse001308 2 11 . 1 130.88 . . . . . . . . . . . bmse001308 2 12 . 1 130.8061 . . . . . . . . . . . bmse001308 2 13 . 1 117.9589 . . . . . . . . . . . bmse001308 2 14 . 1 117.8448 . . . . . . . . . . . bmse001308 2 15 . 1 114.2092 . . . . . . . . . . . bmse001308 2 16 . 1 114.1259 . . . . . . . . . . . bmse001308 2 17 . 1 111.9644 . . . . . . . . . . . bmse001308 2 18 . 1 103.3302 . . . . . . . . . . . bmse001308 2 19 . 1 100.4427 . . . . . . . . . . . bmse001308 2 20 . 1 100.4011 . . . . . . . . . . . bmse001308 2 21 . 1 97.3613 . . . . . . . . . . . bmse001308 2 22 . 1 97.2419 . . . . . . . . . . . bmse001308 2 23 . 1 96.2605 . . . . . . . . . . . bmse001308 2 24 . 1 95.1526 . . . . . . . . . . . bmse001308 2 25 . 1 78.7212 . . . . . . . . . . . bmse001308 2 26 . 1 78.4408 . . . . . . . . . . . bmse001308 2 27 . 1 77.1284 . . . . . . . . . . . bmse001308 2 28 . 1 76.8968 . . . . . . . . . . . bmse001308 2 29 . 1 76.1482 . . . . . . . . . . . bmse001308 2 30 . 1 76.0367 . . . . . . . . . . . bmse001308 2 31 . 1 71.7936 . . . . . . . . . . . bmse001308 2 32 . 1 70.444 . . . . . . . . . . . bmse001308 2 33 . 1 70.3852 . . . . . . . . . . . bmse001308 2 34 . 1 69.5443 . . . . . . . . . . . bmse001308 2 35 . 1 68.2993 . . . . . . . . . . . bmse001308 2 36 . 1 60.4005 . . . . . . . . . . . bmse001308 2 37 . 1 55.6625 . . . . . . . . . . . bmse001308 2 38 . 1 42.1662 . . . . . . . . . . . bmse001308 2 39 . 1 40.0838 . . . . . . . . . . . bmse001308 2 40 . 1 39.9165 . . . . . . . . . . . bmse001308 2 41 . 1 18.0668 . . . . . . . . . . . bmse001308 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 . . . . 15 197.2451 1 . 1 1 1 BMET001308 C15 . . . bmse001308 2 3 1 . . . . 12 164.8525 1 . 1 1 1 BMET001308 C12 . . . bmse001308 2 5 1 . . . . 18 162.9326 1 . 1 1 1 BMET001308 C18 . . . bmse001308 2 7 1 . . . . 14 162.6121 1 . 1 1 1 BMET001308 C14 . . . bmse001308 2 9 1 . . . . 16 147.987 1 . 1 1 1 BMET001308 C16 . . . bmse001308 2 10 1 . . . . 13 146.4766 1 . 1 1 1 BMET001308 C13 . . . bmse001308 2 11 1 . . . . 11 130.88 1 . 1 1 1 BMET001308 C11 . . . bmse001308 2 18 1 . . . . 20 103.3302 1 . 1 1 1 BMET001308 C20 . . . bmse001308 2 20 1 . . . . 27 100.4011 1 . 1 1 1 BMET001308 C27 . . . bmse001308 2 21 1 . . . . 28 97.3613 1 . 1 1 1 BMET001308 C28 . . . bmse001308 2 26 1 . . . . 17 78.4408 1 . 1 1 1 BMET001308 C17 . . . bmse001308 2 35 1 . . . . 10 68.2993 1 . 1 1 1 BMET001308 C10 . . . bmse001308 2 36 1 . . . . 9 60.4005 1 . 1 1 1 BMET001308 C9 . . . bmse001308 2 37 1 . . . . 2 55.6625 1 . 1 1 1 BMET001308 C2 . . . bmse001308 2 39 1 . . . . 8 40.0838 1 . 1 1 1 BMET001308 C8 . . . bmse001308 2 41 1 . . . . 1 18.0668 1 . 1 1 1 BMET001308 C1 . . . bmse001308 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 bmse001308 _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 . . . . . . bmse001308 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 . . bmse001308 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 . . . bmse001308 3 2 . . . bmse001308 3 3 . . . bmse001308 3 4 . . . bmse001308 3 5 . . . bmse001308 3 6 . . . bmse001308 3 7 . . . bmse001308 3 8 . . . bmse001308 3 9 . . . bmse001308 3 10 . . . bmse001308 3 11 . . . bmse001308 3 12 . . . bmse001308 3 13 . . . bmse001308 3 14 . . . bmse001308 3 15 . . . bmse001308 3 16 . . . bmse001308 3 17 . . . bmse001308 3 18 . . . bmse001308 3 19 . . . bmse001308 3 20 . . . bmse001308 3 21 . . . bmse001308 3 22 . . . bmse001308 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 . 4.04 . 'relative height' bmse001308 3 2 . 9.71 . 'relative height' bmse001308 3 3 . 4.61 . 'relative height' bmse001308 3 4 . 11.34 . 'relative height' bmse001308 3 5 . 14.85 . 'relative height' bmse001308 3 6 . 4.81 . 'relative height' bmse001308 3 7 . 10.02 . 'relative height' bmse001308 3 8 . 8.9 . 'relative height' bmse001308 3 9 . 3.47 . 'relative height' bmse001308 3 10 . 9.75 . 'relative height' bmse001308 3 11 . 9.32 . 'relative height' bmse001308 3 12 . 3.82 . 'relative height' bmse001308 3 13 . 9.58 . 'relative height' bmse001308 3 14 . 10.23 . 'relative height' bmse001308 3 15 . 10.14 . 'relative height' bmse001308 3 16 . 3.69 . 'relative height' bmse001308 3 17 . 8.87 . 'relative height' bmse001308 3 18 . 12.94 . 'relative height' bmse001308 3 19 . 11.66 . 'relative height' bmse001308 3 20 . 15.0 . 'relative height' bmse001308 3 21 . 13.48 . 'relative height' bmse001308 3 22 . 12.6 . 'relative height' bmse001308 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 . 1 117.6955 . . . . . . . . . . . bmse001308 3 2 . 1 117.581 . . . . . . . . . . . bmse001308 3 3 . 1 113.9459 . . . . . . . . . . . bmse001308 3 4 . 1 113.8614 . . . . . . . . . . . bmse001308 3 5 . 1 111.6999 . . . . . . . . . . . bmse001308 3 6 . 1 100.18 . . . . . . . . . . . bmse001308 3 7 . 1 100.1375 . . . . . . . . . . . bmse001308 3 8 . 1 97.0977 . . . . . . . . . . . bmse001308 3 9 . 1 96.978 . . . . . . . . . . . bmse001308 3 10 . 1 95.9967 . . . . . . . . . . . bmse001308 3 11 . 1 94.8897 . . . . . . . . . . . bmse001308 3 12 . 1 78.4586 . . . . . . . . . . . bmse001308 3 13 . 1 78.177 . . . . . . . . . . . bmse001308 3 14 . 1 76.865 . . . . . . . . . . . bmse001308 3 15 . 1 76.6346 . . . . . . . . . . . bmse001308 3 16 . 1 75.885 . . . . . . . . . . . bmse001308 3 17 . 1 75.7731 . . . . . . . . . . . bmse001308 3 18 . 1 71.5295 . . . . . . . . . . . bmse001308 3 19 . 1 70.1809 . . . . . . . . . . . bmse001308 3 20 . 1 70.1226 . . . . . . . . . . . bmse001308 3 21 . 1 69.2813 . . . . . . . . . . . bmse001308 3 22 . 1 68.037 . . . . . . . . . . . bmse001308 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 bmse001308 _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 . . . . . . bmse001308 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 . . bmse001308 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 . . . bmse001308 4 2 . . . bmse001308 4 3 . . . bmse001308 4 4 . . . bmse001308 4 5 . . . bmse001308 4 6 . . . bmse001308 4 7 . . . bmse001308 4 8 . . . bmse001308 4 9 . . . bmse001308 4 10 . . . bmse001308 4 11 . . . bmse001308 4 12 . . . bmse001308 4 13 . . . bmse001308 4 14 . . . bmse001308 4 15 . . . bmse001308 4 16 . . . bmse001308 4 17 . . . bmse001308 4 18 . . . bmse001308 4 19 . . . bmse001308 4 20 . . . bmse001308 4 21 . . . bmse001308 4 22 . . . bmse001308 4 23 . . . bmse001308 4 24 . . . bmse001308 4 25 . . . bmse001308 4 26 . . . bmse001308 4 27 . . . bmse001308 4 28 . . . bmse001308 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 . 0.96 . 'relative height' bmse001308 4 2 . 2.5 . 'relative height' bmse001308 4 3 . 1.23 . 'relative height' bmse001308 4 4 . 3.01 . 'relative height' bmse001308 4 5 . 4.07 . 'relative height' bmse001308 4 6 . 1.25 . 'relative height' bmse001308 4 7 . 2.59 . 'relative height' bmse001308 4 8 . 2.22 . 'relative height' bmse001308 4 9 . 0.8 . 'relative height' bmse001308 4 10 . 2.2 . 'relative height' bmse001308 4 11 . 2.01 . 'relative height' bmse001308 4 12 . 0.99 . 'relative height' bmse001308 4 13 . 2.34 . 'relative height' bmse001308 4 14 . 2.4 . 'relative height' bmse001308 4 15 . 2.32 . 'relative height' bmse001308 4 16 . 0.99 . 'relative height' bmse001308 4 17 . 0.96 . 'relative height' bmse001308 4 18 . 2.16 . 'relative height' bmse001308 4 19 . 3.33 . 'relative height' bmse001308 4 20 . 2.74 . 'relative height' bmse001308 4 21 . 3.79 . 'relative height' bmse001308 4 22 . 3.56 . 'relative height' bmse001308 4 23 . 3.07 . 'relative height' bmse001308 4 24 . -2.34 . 'relative height' bmse001308 4 25 . 0.32 . 'relative height' bmse001308 4 26 . 15.0 . 'relative height' bmse001308 4 27 . -1.77 . 'relative height' bmse001308 4 28 . 7.54 . 'relative height' bmse001308 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 . 1 117.7072 . . . . . . . . . . . bmse001308 4 2 . 1 117.5926 . . . . . . . . . . . bmse001308 4 3 . 1 113.9575 . . . . . . . . . . . bmse001308 4 4 . 1 113.8725 . . . . . . . . . . . bmse001308 4 5 . 1 111.7111 . . . . . . . . . . . bmse001308 4 6 . 1 100.1917 . . . . . . . . . . . bmse001308 4 7 . 1 100.1485 . . . . . . . . . . . bmse001308 4 8 . 1 97.1085 . . . . . . . . . . . bmse001308 4 9 . 1 96.9869 . . . . . . . . . . . bmse001308 4 10 . 1 96.0079 . . . . . . . . . . . bmse001308 4 11 . 1 94.8992 . . . . . . . . . . . bmse001308 4 12 . 1 78.4686 . . . . . . . . . . . bmse001308 4 13 . 1 78.1875 . . . . . . . . . . . bmse001308 4 14 . 1 76.8761 . . . . . . . . . . . bmse001308 4 15 . 1 76.6458 . . . . . . . . . . . bmse001308 4 16 . 1 76.6168 . . . . . . . . . . . bmse001308 4 17 . 1 75.8951 . . . . . . . . . . . bmse001308 4 18 . 1 75.7839 . . . . . . . . . . . bmse001308 4 19 . 1 71.5398 . . . . . . . . . . . bmse001308 4 20 . 1 70.1897 . . . . . . . . . . . bmse001308 4 21 . 1 70.1322 . . . . . . . . . . . bmse001308 4 22 . 1 69.2917 . . . . . . . . . . . bmse001308 4 23 . 1 68.0477 . . . . . . . . . . . bmse001308 4 24 . 1 60.1484 . . . . . . . . . . . bmse001308 4 25 . 1 55.5546 . . . . . . . . . . . bmse001308 4 26 . 1 55.4093 . . . . . . . . . . . bmse001308 4 27 . 1 41.9137 . . . . . . . . . . . bmse001308 4 28 . 1 17.8159 . . . . . . . . . . . bmse001308 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 bmse001308 _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 . . . . . . bmse001308 5 2 . . H 1 'Full H' . . 12.99 ppm . . . . . . bmse001308 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 . . bmse001308 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 . . . bmse001308 5 2 . . . bmse001308 5 3 . . . bmse001308 5 4 . . . bmse001308 5 5 . . . bmse001308 5 6 . . . bmse001308 5 7 . . . bmse001308 5 8 . . . bmse001308 5 9 . . . bmse001308 5 10 . . . bmse001308 5 11 . . . bmse001308 5 12 . . . bmse001308 5 13 . . . bmse001308 5 14 . . . bmse001308 5 15 . . . bmse001308 5 16 . . . bmse001308 5 17 . . . bmse001308 5 18 . . . bmse001308 5 19 . . . bmse001308 5 20 . . . bmse001308 5 21 . . . bmse001308 5 22 . . . bmse001308 5 23 . . . bmse001308 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 . 70227.6 . 'relative height' bmse001308 5 2 . 104870.4 . 'relative height' bmse001308 5 3 . 68638.09 . 'relative height' bmse001308 5 4 . 64728.44 . 'relative height' bmse001308 5 5 . 54418.23 . 'relative height' bmse001308 5 6 . 101900.63 . 'relative height' bmse001308 5 7 . 106924.86 . 'relative height' bmse001308 5 8 . 65120.89 . 'relative height' bmse001308 5 9 . 34689.96 . 'relative height' bmse001308 5 10 . 83752.07 . 'relative height' bmse001308 5 11 . 109264.17 . 'relative height' bmse001308 5 12 . 123962.56 . 'relative height' bmse001308 5 13 . 57359.35 . 'relative height' bmse001308 5 14 . 80019.31 . 'relative height' bmse001308 5 15 . 73127.38 . 'relative height' bmse001308 5 16 . 118723.12 . 'relative height' bmse001308 5 17 . 59336.73 . 'relative height' bmse001308 5 18 . 59836.46 . 'relative height' bmse001308 5 19 . 68460.04 . 'relative height' bmse001308 5 20 . 268846.52 . 'relative height' bmse001308 5 21 . 30308.43 . 'relative height' bmse001308 5 22 . 34382.99 . 'relative height' bmse001308 5 23 . 103375.29 . 'relative height' bmse001308 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 . 1 117.6095 . . . . . . . . . . . bmse001308 5 1 . 2 6.8858 . . . . . . . . . . . bmse001308 5 2 . 1 113.9057 . . . . . . . . . . . bmse001308 5 2 . 2 6.9237 . . . . . . . . . . . bmse001308 5 3 . 1 111.7974 . . . . . . . . . . . bmse001308 5 3 . 2 6.9408 . . . . . . . . . . . bmse001308 5 4 . 1 100.1792 . . . . . . . . . . . bmse001308 5 4 . 2 5.1044 . . . . . . . . . . . bmse001308 5 5 . 1 97.1476 . . . . . . . . . . . bmse001308 5 5 . 2 5.1431 . . . . . . . . . . . bmse001308 5 6 . 1 96.0797 . . . . . . . . . . . bmse001308 5 6 . 2 6.0823 . . . . . . . . . . . bmse001308 5 7 . 1 94.9428 . . . . . . . . . . . bmse001308 5 7 . 2 6.1091 . . . . . . . . . . . bmse001308 5 8 . 1 78.1954 . . . . . . . . . . . bmse001308 5 8 . 2 5.5035 . . . . . . . . . . . bmse001308 5 9 . 1 78.5229 . . . . . . . . . . . bmse001308 5 9 . 2 5.4696 . . . . . . . . . . . bmse001308 5 10 . 1 75.7869 . . . . . . . . . . . bmse001308 5 10 . 2 3.4463 . . . . . . . . . . . bmse001308 5 11 . 1 76.6077 . . . . . . . . . . . bmse001308 5 11 . 2 3.4035 . . . . . . . . . . . bmse001308 5 12 . 1 76.7445 . . . . . . . . . . . bmse001308 5 12 . 2 3.4276 . . . . . . . . . . . bmse001308 5 13 . 1 71.5461 . . . . . . . . . . . bmse001308 5 13 . 2 3.2002 . . . . . . . . . . . bmse001308 5 14 . 1 69.2889 . . . . . . . . . . . bmse001308 5 14 . 2 3.1574 . . . . . . . . . . . bmse001308 5 15 . 1 70.2912 . . . . . . . . . . . bmse001308 5 15 . 2 3.3095 . . . . . . . . . . . bmse001308 5 16 . 1 70.1432 . . . . . . . . . . . bmse001308 5 16 . 2 3.665 . . . . . . . . . . . bmse001308 5 17 . 1 68.0714 . . . . . . . . . . . bmse001308 5 17 . 2 3.6994 . . . . . . . . . . . bmse001308 5 18 . 1 60.2284 . . . . . . . . . . . bmse001308 5 18 . 2 3.4322 . . . . . . . . . . . bmse001308 5 19 . 1 60.2654 . . . . . . . . . . . bmse001308 5 19 . 2 3.6501 . . . . . . . . . . . bmse001308 5 20 . 1 55.4325 . . . . . . . . . . . bmse001308 5 20 . 2 3.7735 . . . . . . . . . . . bmse001308 5 21 . 1 41.9244 . . . . . . . . . . . bmse001308 5 21 . 2 2.7543 . . . . . . . . . . . bmse001308 5 22 . 1 41.9244 . . . . . . . . . . . bmse001308 5 22 . 2 3.2947 . . . . . . . . . . . bmse001308 5 23 . 1 17.9558 . . . . . . . . . . . bmse001308 5 23 . 2 1.1662 . . . . . . . . . . . bmse001308 5 stop_ save_