######################### # 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 bmse001116 _Spectral_peak_list.ID 1 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 1 _Spectral_peak_list.Experiment_name '1D 1H' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details 'F1: 1H' loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 'Full H' 16.03 ppm bmse001116 1 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_topspin bmse001116 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001116 1 2 bmse001116 1 3 bmse001116 1 4 bmse001116 1 5 bmse001116 1 6 bmse001116 1 7 bmse001116 1 8 bmse001116 1 9 bmse001116 1 10 bmse001116 1 11 bmse001116 1 12 bmse001116 1 13 bmse001116 1 14 bmse001116 1 15 bmse001116 1 16 bmse001116 1 17 bmse001116 1 18 bmse001116 1 19 bmse001116 1 20 bmse001116 1 21 bmse001116 1 22 bmse001116 1 23 bmse001116 1 24 bmse001116 1 25 bmse001116 1 26 bmse001116 1 27 bmse001116 1 28 bmse001116 1 29 bmse001116 1 30 bmse001116 1 31 bmse001116 1 32 bmse001116 1 33 bmse001116 1 34 bmse001116 1 35 bmse001116 1 36 bmse001116 1 37 bmse001116 1 38 bmse001116 1 39 bmse001116 1 40 bmse001116 1 41 bmse001116 1 42 bmse001116 1 43 bmse001116 1 44 bmse001116 1 45 bmse001116 1 46 bmse001116 1 47 bmse001116 1 48 bmse001116 1 49 bmse001116 1 50 bmse001116 1 51 bmse001116 1 52 bmse001116 1 53 bmse001116 1 54 bmse001116 1 55 bmse001116 1 56 bmse001116 1 57 bmse001116 1 58 bmse001116 1 59 bmse001116 1 60 bmse001116 1 61 bmse001116 1 62 bmse001116 1 63 bmse001116 1 64 bmse001116 1 65 bmse001116 1 66 bmse001116 1 67 bmse001116 1 68 bmse001116 1 69 bmse001116 1 70 bmse001116 1 71 bmse001116 1 72 bmse001116 1 73 bmse001116 1 74 bmse001116 1 75 bmse001116 1 76 bmse001116 1 77 bmse001116 1 78 bmse001116 1 79 bmse001116 1 80 bmse001116 1 81 bmse001116 1 82 bmse001116 1 83 bmse001116 1 84 bmse001116 1 85 bmse001116 1 86 bmse001116 1 87 bmse001116 1 88 bmse001116 1 89 bmse001116 1 90 bmse001116 1 91 bmse001116 1 92 bmse001116 1 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 64.99 'relative height' bmse001116 1 2 164.17 'relative height' bmse001116 1 3 189.65 'relative height' bmse001116 1 4 192.59 'relative height' bmse001116 1 5 161.46 'relative height' bmse001116 1 6 60.85 'relative height' bmse001116 1 7 166.85 'relative height' bmse001116 1 8 177.67 'relative height' bmse001116 1 9 198.15 'relative height' bmse001116 1 10 191.43 'relative height' bmse001116 1 11 215.83 'relative height' bmse001116 1 12 222.51 'relative height' bmse001116 1 13 280.59 'relative height' bmse001116 1 14 252.20 'relative height' bmse001116 1 15 277.09 'relative height' bmse001116 1 16 278.83 'relative height' bmse001116 1 17 229.76 'relative height' bmse001116 1 18 234.16 'relative height' bmse001116 1 19 270.42 'relative height' bmse001116 1 20 278.15 'relative height' bmse001116 1 21 246.23 'relative height' bmse001116 1 22 226.42 'relative height' bmse001116 1 23 289.10 'relative height' bmse001116 1 24 279.64 'relative height' bmse001116 1 25 498.13 'relative height' bmse001116 1 26 274.92 'relative height' bmse001116 1 27 272.92 'relative height' bmse001116 1 28 58.06 'relative height' bmse001116 1 29 213.75 'relative height' bmse001116 1 30 384.07 'relative height' bmse001116 1 31 373.05 'relative height' bmse001116 1 32 198.10 'relative height' bmse001116 1 33 60.48 'relative height' bmse001116 1 34 115.50 'relative height' bmse001116 1 35 70.59 'relative height' bmse001116 1 36 166.61 'relative height' bmse001116 1 37 266.51 'relative height' bmse001116 1 38 145.01 'relative height' bmse001116 1 39 155.94 'relative height' bmse001116 1 40 253.86 'relative height' bmse001116 1 41 148.45 'relative height' bmse001116 1 42 72.02 'relative height' bmse001116 1 43 112.45 'relative height' bmse001116 1 44 55.60 'relative height' bmse001116 1 45 124.42 'relative height' bmse001116 1 46 182.76 'relative height' bmse001116 1 47 183.97 'relative height' bmse001116 1 48 122.20 'relative height' bmse001116 1 49 254.47 'relative height' bmse001116 1 50 271.40 'relative height' bmse001116 1 51 349.38 'relative height' bmse001116 1 52 316.68 'relative height' bmse001116 1 53 465.99 'relative height' bmse001116 1 54 372.22 'relative height' bmse001116 1 55 404.85 'relative height' bmse001116 1 56 1122.43 'relative height' bmse001116 1 57 1232.79 'relative height' bmse001116 1 58 534.75 'relative height' bmse001116 1 59 44.58 'relative height' bmse001116 1 60 232.77 'relative height' bmse001116 1 61 230.52 'relative height' bmse001116 1 62 484.83 'relative height' bmse001116 1 63 469.70 'relative height' bmse001116 1 64 264.17 'relative height' bmse001116 1 65 266.74 'relative height' bmse001116 1 66 41.94 'relative height' bmse001116 1 67 37.56 'relative height' bmse001116 1 68 102.36 'relative height' bmse001116 1 69 147.49 'relative height' bmse001116 1 70 164.15 'relative height' bmse001116 1 71 149.11 'relative height' bmse001116 1 72 150.21 'relative height' bmse001116 1 73 287.25 'relative height' bmse001116 1 74 404.22 'relative height' bmse001116 1 75 371.60 'relative height' bmse001116 1 76 298.86 'relative height' bmse001116 1 77 405.20 'relative height' bmse001116 1 78 576.79 'relative height' bmse001116 1 79 608.85 'relative height' bmse001116 1 80 361.02 'relative height' bmse001116 1 81 124.68 'relative height' bmse001116 1 82 335.30 'relative height' bmse001116 1 83 364.75 'relative height' bmse001116 1 84 223.84 'relative height' bmse001116 1 85 78.34 'relative height' bmse001116 1 86 1700.46 'relative height' bmse001116 1 87 1871.49 'relative height' bmse001116 1 88 20881.34 'relative height' bmse001116 1 89 27.45 'relative height' bmse001116 1 90 1134.57 'relative height' bmse001116 1 91 2909.00 'relative height' bmse001116 1 92 1315.18 'relative height' bmse001116 1 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 5.2656 bmse001116 1 2 1 5.2547 bmse001116 1 3 1 5.2484 bmse001116 1 4 1 5.2417 bmse001116 1 5 1 5.2353 bmse001116 1 6 1 5.2244 bmse001116 1 7 1 4.5303 bmse001116 1 8 1 4.5208 bmse001116 1 9 1 4.5146 bmse001116 1 10 1 4.5052 bmse001116 1 11 1 4.4382 bmse001116 1 12 1 4.4318 bmse001116 1 13 1 4.4141 bmse001116 1 14 1 4.4078 bmse001116 1 15 1 4.3501 bmse001116 1 16 1 4.3412 bmse001116 1 17 1 4.3344 bmse001116 1 18 1 4.3254 bmse001116 1 19 1 4.2072 bmse001116 1 20 1 4.1937 bmse001116 1 21 1 4.1831 bmse001116 1 22 1 4.1697 bmse001116 1 23 1 3.9910 bmse001116 1 24 1 3.9877 bmse001116 1 25 1 3.9774 bmse001116 1 26 1 3.9671 bmse001116 1 27 1 3.9638 bmse001116 1 28 1 3.9537 bmse001116 1 29 1 3.9403 bmse001116 1 30 1 3.9295 bmse001116 1 31 1 3.9144 bmse001116 1 32 1 3.9039 bmse001116 1 33 1 3.4829 bmse001116 1 34 1 3.4727 bmse001116 1 35 1 3.4622 bmse001116 1 36 1 3.4546 bmse001116 1 37 1 3.4442 bmse001116 1 38 1 3.4342 bmse001116 1 39 1 3.4233 bmse001116 1 40 1 3.4135 bmse001116 1 41 1 3.4026 bmse001116 1 42 1 3.3952 bmse001116 1 43 1 3.3848 bmse001116 1 44 1 3.3744 bmse001116 1 45 1 3.2189 bmse001116 1 46 1 3.2026 bmse001116 1 47 1 3.1936 bmse001116 1 48 1 3.1804 bmse001116 1 49 1 2.9548 bmse001116 1 50 1 2.9448 bmse001116 1 51 1 2.9291 bmse001116 1 52 1 2.9192 bmse001116 1 53 1 2.7473 bmse001116 1 54 1 2.7217 bmse001116 1 55 1 2.3530 bmse001116 1 56 1 2.3389 bmse001116 1 57 1 2.3235 bmse001116 1 58 1 2.3088 bmse001116 1 59 1 2.2744 bmse001116 1 60 1 2.2606 bmse001116 1 61 1 2.2563 bmse001116 1 62 1 2.2460 bmse001116 1 63 1 2.2415 bmse001116 1 64 1 2.2307 bmse001116 1 65 1 2.2274 bmse001116 1 66 1 2.2130 bmse001116 1 67 1 1.7862 bmse001116 1 68 1 1.7706 bmse001116 1 69 1 1.7576 bmse001116 1 70 1 1.7423 bmse001116 1 71 1 1.7286 bmse001116 1 72 1 1.7135 bmse001116 1 73 1 1.6982 bmse001116 1 74 1 1.6835 bmse001116 1 75 1 1.6683 bmse001116 1 76 1 1.6531 bmse001116 1 77 1 1.6368 bmse001116 1 78 1 1.6212 bmse001116 1 79 1 1.6095 bmse001116 1 80 1 1.5948 bmse001116 1 81 1 1.4862 bmse001116 1 82 1 1.4709 bmse001116 1 83 1 1.4557 bmse001116 1 84 1 1.4405 bmse001116 1 85 1 1.4252 bmse001116 1 86 1 1.3068 bmse001116 1 87 1 1.2975 bmse001116 1 88 1 1.2693 bmse001116 1 89 1 1.1555 bmse001116 1 90 1 0.9008 bmse001116 1 91 1 0.8873 bmse001116 1 92 1 0.8731 bmse001116 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 bmse001116 _Spectral_peak_list.ID 3 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 3 _Spectral_peak_list.Experiment_name '1D 13C' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details 'F1: 13C' loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 236.77 ppm bmse001116 3 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_topspin bmse001116 3 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001116 3 2 bmse001116 3 3 bmse001116 3 4 bmse001116 3 5 bmse001116 3 6 bmse001116 3 7 bmse001116 3 8 bmse001116 3 9 bmse001116 3 10 bmse001116 3 11 bmse001116 3 12 bmse001116 3 13 bmse001116 3 14 bmse001116 3 15 bmse001116 3 16 bmse001116 3 17 bmse001116 3 18 bmse001116 3 19 bmse001116 3 20 bmse001116 3 21 bmse001116 3 22 bmse001116 3 23 bmse001116 3 24 bmse001116 3 25 bmse001116 3 26 bmse001116 3 27 bmse001116 3 28 bmse001116 3 29 bmse001116 3 30 bmse001116 3 31 bmse001116 3 32 bmse001116 3 33 bmse001116 3 34 bmse001116 3 35 bmse001116 3 36 bmse001116 3 37 bmse001116 3 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 0.57 'relative height' bmse001116 3 2 0.68 'relative height' bmse001116 3 3 0.49 'relative height' bmse001116 3 4 0.32 'relative height' bmse001116 3 5 0.27 'relative height' bmse001116 3 6 0.25 'relative height' bmse001116 3 7 0.24 'relative height' bmse001116 3 8 0.25 'relative height' bmse001116 3 9 0.24 'relative height' bmse001116 3 10 0.23 'relative height' bmse001116 3 11 0.45 'relative height' bmse001116 3 12 0.75 'relative height' bmse001116 3 13 0.64 'relative height' bmse001116 3 14 0.80 'relative height' bmse001116 3 15 0.27 'relative height' bmse001116 3 16 0.59 'relative height' bmse001116 3 17 0.55 'relative height' bmse001116 3 18 0.84 'relative height' bmse001116 3 19 0.75 'relative height' bmse001116 3 20 1.77 'relative height' bmse001116 3 21 5.12 'relative height' bmse001116 3 22 1.59 'relative height' bmse001116 3 23 3.05 'relative height' bmse001116 3 24 1.09 'relative height' bmse001116 3 25 1.02 'relative height' bmse001116 3 26 2.76 'relative height' bmse001116 3 27 1.16 'relative height' bmse001116 3 28 1.12 'relative height' bmse001116 3 29 0.91 'relative height' bmse001116 3 30 1.10 'relative height' bmse001116 3 31 0.66 'relative height' bmse001116 3 32 0.66 'relative height' bmse001116 3 33 0.59 'relative height' bmse001116 3 34 0.93 'relative height' bmse001116 3 35 1.09 'relative height' bmse001116 3 36 2.25 'relative height' bmse001116 3 37 3.09 'relative height' bmse001116 3 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 175.0327 bmse001116 3 2 1 174.4326 bmse001116 3 3 1 174.0647 bmse001116 3 4 1 164.9092 bmse001116 3 5 1 70.8647 bmse001116 3 6 1 70.8017 bmse001116 3 7 1 64.4266 bmse001116 3 8 1 64.3818 bmse001116 3 9 1 63.8536 bmse001116 3 10 1 63.8113 bmse001116 3 11 1 62.9841 bmse001116 3 12 1 62.2626 bmse001116 3 13 1 60.5990 bmse001116 3 14 1 55.8817 bmse001116 3 15 1 40.6917 bmse001116 3 16 1 40.6515 bmse001116 3 17 1 36.0262 bmse001116 3 18 1 34.5925 bmse001116 3 19 1 34.4351 bmse001116 3 20 1 32.2856 bmse001116 3 21 1 30.0537 bmse001116 3 22 1 30.0314 bmse001116 3 23 1 30.0112 bmse001116 3 24 1 29.8952 bmse001116 3 25 1 29.8745 bmse001116 3 26 1 29.7217 bmse001116 3 27 1 29.7106 bmse001116 3 28 1 29.6789 bmse001116 3 29 1 29.4918 bmse001116 3 30 1 29.4694 bmse001116 3 31 1 28.6393 bmse001116 3 32 1 28.3559 bmse001116 3 33 1 25.7717 bmse001116 3 34 1 25.2701 bmse001116 3 35 1 25.2275 bmse001116 3 36 1 23.0166 bmse001116 3 37 1 14.2501 bmse001116 3 stop_ loop_ _Assigned_spectral_transition.Spectral_transition_ID _Assigned_spectral_transition.Spectral_dim_ID _Assigned_spectral_transition.Assembly_atom_ID _Assigned_spectral_transition.Val _Assigned_spectral_transition.Assigned_chem_shift_list_ID _Assigned_spectral_transition.Atom_chem_shift_ID _Assigned_spectral_transition.Entity_assembly_ID _Assigned_spectral_transition.Entity_ID _Assigned_spectral_transition.Comp_index_ID _Assigned_spectral_transition.Comp_ID _Assigned_spectral_transition.Atom_ID _Assigned_spectral_transition.Entry_ID _Assigned_spectral_transition.Spectral_peak_list_ID 1 1 30 175.0327 1 22 1 1 1 BMET001116 C43 bmse001116 3 11 1 19 62.9841 1 17 1 1 1 BMET001116 C37 bmse001116 3 12 1 37 62.2626 1 28 1 1 1 BMET001116 C46 bmse001116 3 13 1 38 60.5990 1 29 1 1 1 BMET001116 C41 bmse001116 3 14 1 36 55.8817 1 27 1 1 1 BMET001116 C42 bmse001116 3 15 1 39 40.6917 1 30 1 1 1 BMET001116 C39 bmse001116 3 16 1 28 40.6515 1 21 1 1 1 BMET001116 C35 bmse001116 3 17 1 32 36.0262 1 23 1 1 1 BMET001116 C32 bmse001116 3 18 1 15 34.5925 1 15 1 1 1 BMET001116 C33 bmse001116 3 31 1 34 28.6393 1 25 1 1 1 BMET001116 C29 bmse001116 3 32 1 35 28.3559 1 26 1 1 1 BMET001116 C31 bmse001116 3 33 1 33 25.7717 1 24 1 1 1 BMET001116 C30 bmse001116 3 35 1 14 25.2275 1 14 1 1 1 BMET001116 C27 bmse001116 3 36 1 2 23.0166 1 2 1 1 1 BMET001116 C3 bmse001116 3 37 1 1 14.2501 1 1 1 1 1 BMET001116 C1 bmse001116 3 4 1 42 164.9092 1 31 1 1 1 BMET001116 C47 bmse001116 3 5 1 20 70.8647 1 18 1 1 1 BMET001116 C40 bmse001116 3 8 1 27 64.3818 1 20 1 1 1 BMET001116 C36 bmse001116 3 9 1 21 63.8536 1 19 1 1 1 BMET001116 C38 bmse001116 3 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peaks_1D_DEPT90_set01 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peaks_1D_DEPT90_set01 _Spectral_peak_list.Entry_ID bmse001116 _Spectral_peak_list.ID 4 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 4 _Spectral_peak_list.Experiment_name '1D DEPT90' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details 'F1: 13C' loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 236.77 ppm bmse001116 4 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_topspin bmse001116 4 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001116 4 2 bmse001116 4 3 bmse001116 4 4 bmse001116 4 5 bmse001116 4 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 6.02 'relative height' bmse001116 4 2 5.97 'relative height' bmse001116 4 3 12.64 'relative height' bmse001116 4 4 14.58 'relative height' bmse001116 4 5 11.35 'relative height' bmse001116 4 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 70.8682 bmse001116 4 2 1 70.8036 bmse001116 4 3 1 62.2625 bmse001116 4 4 1 60.5997 bmse001116 4 5 1 55.8826 bmse001116 4 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peaks_1D_DEPT135_set01 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peaks_1D_DEPT135_set01 _Spectral_peak_list.Entry_ID bmse001116 _Spectral_peak_list.ID 5 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 5 _Spectral_peak_list.Experiment_name '1D DEPT135' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details 'F1: 13C' loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 236.77 ppm bmse001116 5 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_topspin bmse001116 5 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001116 5 2 bmse001116 5 3 bmse001116 5 4 bmse001116 5 5 bmse001116 5 6 bmse001116 5 7 bmse001116 5 8 bmse001116 5 9 bmse001116 5 10 bmse001116 5 11 bmse001116 5 12 bmse001116 5 13 bmse001116 5 14 bmse001116 5 15 bmse001116 5 16 bmse001116 5 17 bmse001116 5 18 bmse001116 5 19 bmse001116 5 20 bmse001116 5 21 bmse001116 5 22 bmse001116 5 23 bmse001116 5 24 bmse001116 5 25 bmse001116 5 26 bmse001116 5 27 bmse001116 5 28 bmse001116 5 29 bmse001116 5 30 bmse001116 5 31 bmse001116 5 32 bmse001116 5 33 bmse001116 5 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 1.47 'relative height' bmse001116 5 2 1.76 'relative height' bmse001116 5 3 -1.58 'relative height' bmse001116 5 4 -1.70 'relative height' bmse001116 5 5 -1.54 'relative height' bmse001116 5 6 -1.64 'relative height' bmse001116 5 7 -3.16 'relative height' bmse001116 5 8 4.52 'relative height' bmse001116 5 9 4.29 'relative height' bmse001116 5 10 4.16 'relative height' bmse001116 5 11 -1.71 'relative height' bmse001116 5 12 -4.18 'relative height' bmse001116 5 13 -3.70 'relative height' bmse001116 5 14 -5.24 'relative height' bmse001116 5 15 -4.51 'relative height' bmse001116 5 16 -8.70 'relative height' bmse001116 5 17 -15.00 'relative height' bmse001116 5 18 -5.27 'relative height' bmse001116 5 19 -9.43 'relative height' bmse001116 5 20 -3.89 'relative height' bmse001116 5 21 -2.91 'relative height' bmse001116 5 22 -8.07 'relative height' bmse001116 5 23 -2.82 'relative height' bmse001116 5 24 -2.69 'relative height' bmse001116 5 25 -3.75 'relative height' bmse001116 5 26 -3.41 'relative height' bmse001116 5 27 -3.11 'relative height' bmse001116 5 28 -3.34 'relative height' bmse001116 5 29 -3.85 'relative height' bmse001116 5 30 -5.84 'relative height' bmse001116 5 31 -3.87 'relative height' bmse001116 5 32 -7.64 'relative height' bmse001116 5 33 6.59 'relative height' bmse001116 5 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 70.8574 bmse001116 5 2 1 70.7938 bmse001116 5 3 1 64.4192 bmse001116 5 4 1 64.3730 bmse001116 5 5 1 63.8449 bmse001116 5 6 1 63.8035 bmse001116 5 7 1 62.9755 bmse001116 5 8 1 62.2537 bmse001116 5 9 1 60.5911 bmse001116 5 10 1 55.8731 bmse001116 5 11 1 40.6835 bmse001116 5 12 1 40.6452 bmse001116 5 13 1 36.0209 bmse001116 5 14 1 34.5840 bmse001116 5 15 1 34.4309 bmse001116 5 16 1 32.2784 bmse001116 5 17 1 30.0494 bmse001116 5 18 1 30.0173 bmse001116 5 19 1 30.0031 bmse001116 5 20 1 29.8866 bmse001116 5 21 1 29.8709 bmse001116 5 22 1 29.7127 bmse001116 5 23 1 29.7018 bmse001116 5 24 1 29.6715 bmse001116 5 25 1 29.4882 bmse001116 5 26 1 29.4613 bmse001116 5 27 1 28.6352 bmse001116 5 28 1 28.3481 bmse001116 5 29 1 25.7672 bmse001116 5 30 1 25.2617 bmse001116 5 31 1 25.2204 bmse001116 5 32 1 23.0139 bmse001116 5 33 1 14.2416 bmse001116 5 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peaks_2D_1H_13C_HSQC_set01 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peaks_2D_1H_13C_HSQC_set01 _Spectral_peak_list.Entry_ID bmse001116 _Spectral_peak_list.ID 6 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 6 _Spectral_peak_list.Experiment_name '2D 1H-13C HSQC' _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Details 'F1: 13C, F2: 1H' loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 165.64 ppm bmse001116 6 2 H 1 'Full H' 12.99 ppm bmse001116 6 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_topspin bmse001116 6 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001116 6 2 bmse001116 6 3 bmse001116 6 4 bmse001116 6 5 bmse001116 6 6 bmse001116 6 7 bmse001116 6 8 bmse001116 6 9 bmse001116 6 10 bmse001116 6 11 bmse001116 6 12 bmse001116 6 13 bmse001116 6 14 bmse001116 6 15 bmse001116 6 16 bmse001116 6 17 bmse001116 6 18 bmse001116 6 19 bmse001116 6 20 bmse001116 6 21 bmse001116 6 22 bmse001116 6 23 bmse001116 6 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 110853.78 'absolute height' bmse001116 6 2 83726.37 'absolute height' bmse001116 6 3 70707.59 'absolute height' bmse001116 6 4 99779.78 'absolute height' bmse001116 6 5 72397.80 'absolute height' bmse001116 6 6 194330.05 'absolute height' bmse001116 6 7 175545.15 'absolute height' bmse001116 6 8 79077.10 'absolute height' bmse001116 6 9 65200.84 'absolute height' bmse001116 6 10 48594.21 'absolute height' bmse001116 6 11 42445.73 'absolute height' bmse001116 6 12 38960.72 'absolute height' bmse001116 6 13 242647.93 'absolute height' bmse001116 6 14 130215.59 'absolute height' bmse001116 6 15 208373.56 'absolute height' bmse001116 6 16 151774.54 'absolute height' bmse001116 6 17 89355.85 'absolute height' bmse001116 6 18 75795.90 'absolute height' bmse001116 6 19 82984.87 'absolute height' bmse001116 6 20 57325.77 'absolute height' bmse001116 6 21 440821.96 'absolute height' bmse001116 6 22 28824.57 'absolute height' bmse001116 6 23 31685.09 'absolute height' bmse001116 6 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 70.8632 bmse001116 6 1 2 5.2282 bmse001116 6 2 1 60.5576 bmse001116 6 2 2 4.5003 bmse001116 6 3 1 63.0558 bmse001116 6 3 2 4.4055 bmse001116 6 4 1 62.4063 bmse001116 6 4 2 4.3253 bmse001116 6 5 1 63.1058 bmse001116 6 5 2 4.1721 bmse001116 6 6 1 63.9052 bmse001116 6 6 2 3.9642 bmse001116 6 7 1 64.3549 bmse001116 6 7 2 3.9059 bmse001116 6 8 1 55.8109 bmse001116 6 8 2 3.1874 bmse001116 6 9 1 40.8214 bmse001116 6 9 2 3.4281 bmse001116 6 10 1 40.6215 bmse001116 6 10 2 3.3953 bmse001116 6 11 1 40.7215 bmse001116 6 11 2 2.9285 bmse001116 6 12 1 40.6215 bmse001116 6 12 2 2.7206 bmse001116 6 13 1 34.6757 bmse001116 6 13 2 2.3160 bmse001116 6 14 1 36.0248 bmse001116 6 14 2 2.2257 bmse001116 6 15 1 32.1775 bmse001116 6 15 2 1.2500 bmse001116 6 16 1 25.3323 bmse001116 6 16 2 1.5972 bmse001116 6 17 1 25.8319 bmse001116 6 17 2 1.6701 bmse001116 6 18 1 28.6299 bmse001116 6 18 2 1.4445 bmse001116 6 19 1 22.9839 bmse001116 6 19 2 1.2743 bmse001116 6 20 1 14.2400 bmse001116 6 20 2 0.8785 bmse001116 6 21 1 29.7791 bmse001116 6 21 2 1.2813 bmse001116 6 22 1 28.1803 bmse001116 6 22 2 1.7361 bmse001116 6 23 1 28.2802 bmse001116 6 23 2 1.6250 bmse001116 6 stop_ save_