######################### # 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 bmse001170 _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 bmse001170 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 bmse001170 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001170 1 2 bmse001170 1 3 bmse001170 1 4 bmse001170 1 5 bmse001170 1 6 bmse001170 1 7 bmse001170 1 8 bmse001170 1 9 bmse001170 1 10 bmse001170 1 11 bmse001170 1 12 bmse001170 1 13 bmse001170 1 14 bmse001170 1 15 bmse001170 1 16 bmse001170 1 17 bmse001170 1 18 bmse001170 1 19 bmse001170 1 20 bmse001170 1 21 bmse001170 1 22 bmse001170 1 23 bmse001170 1 24 bmse001170 1 25 bmse001170 1 26 bmse001170 1 27 bmse001170 1 28 bmse001170 1 29 bmse001170 1 30 bmse001170 1 31 bmse001170 1 32 bmse001170 1 33 bmse001170 1 34 bmse001170 1 35 bmse001170 1 36 bmse001170 1 37 bmse001170 1 38 bmse001170 1 39 bmse001170 1 40 bmse001170 1 41 bmse001170 1 42 bmse001170 1 43 bmse001170 1 44 bmse001170 1 45 bmse001170 1 46 bmse001170 1 47 bmse001170 1 48 bmse001170 1 49 bmse001170 1 50 bmse001170 1 51 bmse001170 1 52 bmse001170 1 53 bmse001170 1 54 bmse001170 1 55 bmse001170 1 56 bmse001170 1 57 bmse001170 1 58 bmse001170 1 59 bmse001170 1 60 bmse001170 1 61 bmse001170 1 62 bmse001170 1 63 bmse001170 1 64 bmse001170 1 65 bmse001170 1 66 bmse001170 1 67 bmse001170 1 68 bmse001170 1 69 bmse001170 1 70 bmse001170 1 71 bmse001170 1 72 bmse001170 1 73 bmse001170 1 74 bmse001170 1 75 bmse001170 1 76 bmse001170 1 77 bmse001170 1 78 bmse001170 1 79 bmse001170 1 80 bmse001170 1 81 bmse001170 1 82 bmse001170 1 83 bmse001170 1 84 bmse001170 1 85 bmse001170 1 86 bmse001170 1 87 bmse001170 1 88 bmse001170 1 89 bmse001170 1 90 bmse001170 1 91 bmse001170 1 92 bmse001170 1 93 bmse001170 1 94 bmse001170 1 95 bmse001170 1 96 bmse001170 1 97 bmse001170 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 1 498.95 'relative height' bmse001170 1 2 20.75 'relative height' bmse001170 1 3 131.50 'relative height' bmse001170 1 4 262.61 'relative height' bmse001170 1 5 334.13 'relative height' bmse001170 1 6 518.90 'relative height' bmse001170 1 7 339.89 'relative height' bmse001170 1 8 259.37 'relative height' bmse001170 1 9 127.39 'relative height' bmse001170 1 10 1083.91 'relative height' bmse001170 1 11 808.77 'relative height' bmse001170 1 12 851.88 'relative height' bmse001170 1 13 272.46 'relative height' bmse001170 1 14 294.75 'relative height' bmse001170 1 15 337.19 'relative height' bmse001170 1 16 579.09 'relative height' bmse001170 1 17 344.41 'relative height' bmse001170 1 18 315.13 'relative height' bmse001170 1 19 301.14 'relative height' bmse001170 1 20 289.98 'relative height' bmse001170 1 21 564.13 'relative height' bmse001170 1 22 310.72 'relative height' bmse001170 1 23 317.84 'relative height' bmse001170 1 24 575.83 'relative height' bmse001170 1 25 300.97 'relative height' bmse001170 1 26 896.50 'relative height' bmse001170 1 27 946.56 'relative height' bmse001170 1 28 238.27 'relative height' bmse001170 1 29 292.26 'relative height' bmse001170 1 30 461.30 'relative height' bmse001170 1 31 484.19 'relative height' bmse001170 1 32 319.71 'relative height' bmse001170 1 33 284.38 'relative height' bmse001170 1 34 8827.31 'relative height' bmse001170 1 35 48.14 'relative height' bmse001170 1 36 21.86 'relative height' bmse001170 1 37 1348.86 'relative height' bmse001170 1 38 1274.49 'relative height' bmse001170 1 39 137.88 'relative height' bmse001170 1 40 146.39 'relative height' bmse001170 1 41 344.09 'relative height' bmse001170 1 42 268.51 'relative height' bmse001170 1 43 404.85 'relative height' bmse001170 1 44 275.80 'relative height' bmse001170 1 45 285.92 'relative height' bmse001170 1 46 506.06 'relative height' bmse001170 1 47 289.26 'relative height' bmse001170 1 48 180.14 'relative height' bmse001170 1 49 284.51 'relative height' bmse001170 1 50 155.86 'relative height' bmse001170 1 51 147.72 'relative height' bmse001170 1 52 165.70 'relative height' bmse001170 1 53 413.97 'relative height' bmse001170 1 54 467.52 'relative height' bmse001170 1 55 1683.04 'relative height' bmse001170 1 56 597.55 'relative height' bmse001170 1 57 512.51 'relative height' bmse001170 1 58 604.38 'relative height' bmse001170 1 59 497.17 'relative height' bmse001170 1 60 536.62 'relative height' bmse001170 1 61 537.08 'relative height' bmse001170 1 62 472.18 'relative height' bmse001170 1 63 539.45 'relative height' bmse001170 1 64 562.56 'relative height' bmse001170 1 65 450.46 'relative height' bmse001170 1 66 314.91 'relative height' bmse001170 1 67 317.54 'relative height' bmse001170 1 68 831.27 'relative height' bmse001170 1 69 259.58 'relative height' bmse001170 1 70 164.10 'relative height' bmse001170 1 71 192.78 'relative height' bmse001170 1 72 359.02 'relative height' bmse001170 1 73 496.24 'relative height' bmse001170 1 74 460.90 'relative height' bmse001170 1 75 677.08 'relative height' bmse001170 1 76 411.50 'relative height' bmse001170 1 77 408.13 'relative height' bmse001170 1 78 170.88 'relative height' bmse001170 1 79 408.98 'relative height' bmse001170 1 80 621.59 'relative height' bmse001170 1 81 669.34 'relative height' bmse001170 1 82 376.81 'relative height' bmse001170 1 83 130.40 'relative height' bmse001170 1 84 138.43 'relative height' bmse001170 1 85 380.27 'relative height' bmse001170 1 86 408.26 'relative height' bmse001170 1 87 8009.46 'relative height' bmse001170 1 88 337.29 'relative height' bmse001170 1 89 363.25 'relative height' bmse001170 1 90 588.84 'relative height' bmse001170 1 91 566.04 'relative height' bmse001170 1 92 251.47 'relative height' bmse001170 1 93 226.12 'relative height' bmse001170 1 94 21.47 'relative height' bmse001170 1 95 30.83 'relative height' bmse001170 1 96 6129.37 'relative height' bmse001170 1 97 30.59 'relative height' bmse001170 1 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 7.3045 bmse001170 1 2 1 3.7664 bmse001170 1 3 1 3.6995 bmse001170 1 4 1 3.6902 bmse001170 1 5 1 3.6782 bmse001170 1 6 1 3.6684 bmse001170 1 7 1 3.6586 bmse001170 1 8 1 3.6466 bmse001170 1 9 1 3.6372 bmse001170 1 10 1 3.2848 bmse001170 1 11 1 2.8537 bmse001170 1 12 1 2.8297 bmse001170 1 13 1 2.7852 bmse001170 1 14 1 2.7791 bmse001170 1 15 1 2.7621 bmse001170 1 16 1 2.7556 bmse001170 1 17 1 2.7492 bmse001170 1 18 1 2.7322 bmse001170 1 19 1 2.7261 bmse001170 1 20 1 2.5783 bmse001170 1 21 1 2.5720 bmse001170 1 22 1 2.5654 bmse001170 1 23 1 2.5499 bmse001170 1 24 1 2.5434 bmse001170 1 25 1 2.5369 bmse001170 1 26 1 2.5170 bmse001170 1 27 1 2.4947 bmse001170 1 28 1 2.4563 bmse001170 1 29 1 2.4409 bmse001170 1 30 1 2.4330 bmse001170 1 31 1 2.4179 bmse001170 1 32 1 2.4099 bmse001170 1 33 1 2.3946 bmse001170 1 34 1 2.2802 bmse001170 1 35 1 2.1504 bmse001170 1 36 1 2.1318 bmse001170 1 37 1 2.0381 bmse001170 1 38 1 2.0141 bmse001170 1 39 1 1.9946 bmse001170 1 40 1 1.9884 bmse001170 1 41 1 1.9694 bmse001170 1 42 1 1.9613 bmse001170 1 43 1 1.9495 bmse001170 1 44 1 1.9302 bmse001170 1 45 1 1.9215 bmse001170 1 46 1 1.9124 bmse001170 1 47 1 1.9034 bmse001170 1 48 1 1.8940 bmse001170 1 49 1 1.8849 bmse001170 1 50 1 1.8760 bmse001170 1 51 1 1.8363 bmse001170 1 52 1 1.8284 bmse001170 1 53 1 1.8134 bmse001170 1 54 1 1.8057 bmse001170 1 55 1 1.7849 bmse001170 1 56 1 1.7739 bmse001170 1 57 1 1.7672 bmse001170 1 58 1 1.7553 bmse001170 1 59 1 1.7434 bmse001170 1 60 1 1.7367 bmse001170 1 61 1 1.7247 bmse001170 1 62 1 1.7135 bmse001170 1 63 1 1.6879 bmse001170 1 64 1 1.6653 bmse001170 1 65 1 1.6396 bmse001170 1 66 1 1.6301 bmse001170 1 67 1 1.6247 bmse001170 1 68 1 1.5982 bmse001170 1 69 1 1.5737 bmse001170 1 70 1 1.4913 bmse001170 1 71 1 1.4832 bmse001170 1 72 1 1.4641 bmse001170 1 73 1 1.4571 bmse001170 1 74 1 1.4451 bmse001170 1 75 1 1.4326 bmse001170 1 76 1 1.4212 bmse001170 1 77 1 1.4086 bmse001170 1 78 1 1.3967 bmse001170 1 79 1 1.3838 bmse001170 1 80 1 1.3502 bmse001170 1 81 1 1.3441 bmse001170 1 82 1 1.3159 bmse001170 1 83 1 1.2525 bmse001170 1 84 1 1.2465 bmse001170 1 85 1 1.2243 bmse001170 1 86 1 1.1986 bmse001170 1 87 1 1.1749 bmse001170 1 88 1 1.0778 bmse001170 1 89 1 1.0715 bmse001170 1 90 1 1.0492 bmse001170 1 91 1 1.0428 bmse001170 1 92 1 1.0207 bmse001170 1 93 1 1.0143 bmse001170 1 94 1 0.9548 bmse001170 1 95 1 0.8002 bmse001170 1 96 1 0.6759 bmse001170 1 97 1 0.5479 bmse001170 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 bmse001170 _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' 248.61 ppm bmse001170 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 bmse001170 3 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001170 3 2 bmse001170 3 3 bmse001170 3 4 bmse001170 3 5 bmse001170 3 6 bmse001170 3 7 bmse001170 3 8 bmse001170 3 9 bmse001170 3 10 bmse001170 3 11 bmse001170 3 12 bmse001170 3 13 bmse001170 3 14 bmse001170 3 15 bmse001170 3 16 bmse001170 3 17 bmse001170 3 18 bmse001170 3 19 bmse001170 3 20 bmse001170 3 21 bmse001170 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 2.18 'relative height' bmse001170 3 2 2.51 'relative height' bmse001170 3 3 5.77 'relative height' bmse001170 3 4 3.90 'relative height' bmse001170 3 5 4.98 'relative height' bmse001170 3 6 5.69 'relative height' bmse001170 3 7 5.71 'relative height' bmse001170 3 8 4.72 'relative height' bmse001170 3 9 5.45 'relative height' bmse001170 3 10 5.22 'relative height' bmse001170 3 11 3.55 'relative height' bmse001170 3 12 4.27 'relative height' bmse001170 3 13 5.51 'relative height' bmse001170 3 14 4.53 'relative height' bmse001170 3 15 3.58 'relative height' bmse001170 3 16 4.53 'relative height' bmse001170 3 17 4.07 'relative height' bmse001170 3 18 3.57 'relative height' bmse001170 3 19 4.27 'relative height' bmse001170 3 20 6.31 'relative height' bmse001170 3 21 3.91 'relative height' bmse001170 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 1 211.4390 bmse001170 3 2 1 210.9128 bmse001170 3 3 1 88.9010 bmse001170 3 4 1 71.3903 bmse001170 3 5 1 51.7656 bmse001170 3 6 1 51.4552 bmse001170 3 7 1 50.1800 bmse001170 3 8 1 50.1652 bmse001170 3 9 1 42.8121 bmse001170 3 10 1 36.5216 bmse001170 3 11 1 36.3424 bmse001170 3 12 1 34.4359 bmse001170 3 13 1 34.0032 bmse001170 3 14 1 33.8888 bmse001170 3 15 1 31.1704 bmse001170 3 16 1 27.7111 bmse001170 3 17 1 27.1518 bmse001170 3 18 1 26.5039 bmse001170 3 19 1 23.4934 bmse001170 3 20 1 23.0990 bmse001170 3 21 1 16.2510 bmse001170 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 16 211.4390 1 12 1 1 1 BMET001170 C17 bmse001170 3 10 1 5 36.5216 1 1 1 1 1 BMET001170 C15 bmse001170 3 11 1 19 36.3424 1 15 1 1 1 BMET001170 C10 bmse001170 3 12 1 18 34.4359 1 14 1 1 1 BMET001170 C8 bmse001170 3 13 1 9 34.0032 1 5 1 1 1 BMET001170 C19 bmse001170 3 14 1 17 33.8888 1 13 1 1 1 BMET001170 C9 bmse001170 3 15 1 22 31.1704 1 18 1 1 1 BMET001170 C6 bmse001170 3 16 1 25 27.7111 1 21 1 1 1 BMET001170 C1 bmse001170 3 17 1 12 27.1518 1 8 1 1 1 BMET001170 C5 bmse001170 3 18 1 15 26.5039 1 11 1 1 1 BMET001170 C4 bmse001170 3 19 1 13 23.4934 1 9 1 1 1 BMET001170 C7 bmse001170 3 2 1 24 210.9128 1 20 1 1 1 BMET001170 C12 bmse001170 3 20 1 21 23.0990 1 17 1 1 1 BMET001170 C2 bmse001170 3 21 1 20 16.2510 1 16 1 1 1 BMET001170 C3 bmse001170 3 3 1 11 88.9010 1 7 1 1 1 BMET001170 C21 bmse001170 3 4 1 23 71.3903 1 19 1 1 1 BMET001170 C14 bmse001170 3 5 1 7 51.7656 1 3 1 1 1 BMET001170 C20 bmse001170 3 6 1 8 51.4552 1 4 1 1 1 BMET001170 C18 bmse001170 3 7 1 6 50.1800 1 2 1 1 1 BMET001170 C16 bmse001170 3 8 1 14 50.1652 1 10 1 1 1 BMET001170 C11 bmse001170 3 9 1 10 42.8121 1 6 1 1 1 BMET001170 C13 bmse001170 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 bmse001170 _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 bmse001170 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 bmse001170 4 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001170 4 2 bmse001170 4 3 bmse001170 4 4 bmse001170 4 5 bmse001170 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 11.45 'relative height' bmse001170 4 2 15.00 'relative height' bmse001170 4 3 10.09 'relative height' bmse001170 4 4 13.71 'relative height' bmse001170 4 5 10.58 'relative height' bmse001170 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 71.3886 bmse001170 4 2 1 51.4517 bmse001170 4 3 1 50.1780 bmse001170 4 4 1 42.8084 bmse001170 4 5 1 36.5155 bmse001170 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 bmse001170 _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 bmse001170 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 bmse001170 5 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001170 5 2 bmse001170 5 3 bmse001170 5 4 bmse001170 5 5 bmse001170 5 6 bmse001170 5 7 bmse001170 5 8 bmse001170 5 9 bmse001170 5 10 bmse001170 5 11 bmse001170 5 12 bmse001170 5 13 bmse001170 5 14 bmse001170 5 15 bmse001170 5 16 bmse001170 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 11.27 'relative height' bmse001170 5 2 15.00 'relative height' bmse001170 5 3 9.22 'relative height' bmse001170 5 4 -11.48 'relative height' bmse001170 5 5 12.91 'relative height' bmse001170 5 6 11.05 'relative height' bmse001170 5 7 -10.84 'relative height' bmse001170 5 8 -11.37 'relative height' bmse001170 5 9 -12.83 'relative height' bmse001170 5 10 -10.23 'relative height' bmse001170 5 11 10.30 'relative height' bmse001170 5 12 -10.86 'relative height' bmse001170 5 13 -11.46 'relative height' bmse001170 5 14 -8.82 'relative height' bmse001170 5 15 13.64 'relative height' bmse001170 5 16 8.81 'relative height' bmse001170 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 71.3893 bmse001170 5 2 1 51.4524 bmse001170 5 3 1 50.1787 bmse001170 5 4 1 50.1594 bmse001170 5 5 1 42.8090 bmse001170 5 6 1 36.5160 bmse001170 5 7 1 36.3410 bmse001170 5 8 1 34.4336 bmse001170 5 9 1 33.8846 bmse001170 5 10 1 31.1669 bmse001170 5 11 1 27.7058 bmse001170 5 12 1 27.1494 bmse001170 5 13 1 26.4992 bmse001170 5 14 1 23.4897 bmse001170 5 15 1 23.0953 bmse001170 5 16 1 16.2467 bmse001170 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 bmse001170 _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 bmse001170 6 2 H 1 'Full H' 12.99 ppm bmse001170 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 bmse001170 6 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001170 6 2 bmse001170 6 3 bmse001170 6 4 bmse001170 6 5 bmse001170 6 6 bmse001170 6 7 bmse001170 6 8 bmse001170 6 9 bmse001170 6 10 bmse001170 6 11 bmse001170 6 12 bmse001170 6 13 bmse001170 6 14 bmse001170 6 15 bmse001170 6 16 bmse001170 6 17 bmse001170 6 18 bmse001170 6 19 bmse001170 6 20 bmse001170 6 21 bmse001170 6 22 bmse001170 6 23 bmse001170 6 24 bmse001170 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 102735.35 'absolute height' bmse001170 6 2 155571.98 'absolute height' bmse001170 6 3 137552.89 'absolute height' bmse001170 6 4 108459.04 'absolute height' bmse001170 6 5 127918.03 'absolute height' bmse001170 6 6 114977.81 'absolute height' bmse001170 6 7 126911.12 'absolute height' bmse001170 6 8 75018.44 'absolute height' bmse001170 6 9 89706.36 'absolute height' bmse001170 6 10 82037.77 'absolute height' bmse001170 6 11 86899.22 'absolute height' bmse001170 6 12 111515.62 'absolute height' bmse001170 6 13 85433.12 'absolute height' bmse001170 6 14 68652.84 'absolute height' bmse001170 6 15 109968.12 'absolute height' bmse001170 6 16 312795.39 'absolute height' bmse001170 6 17 74349.75 'absolute height' bmse001170 6 18 56473.47 'absolute height' bmse001170 6 19 91137.44 'absolute height' bmse001170 6 20 74398.81 'absolute height' bmse001170 6 21 49138.42 'absolute height' bmse001170 6 22 62464.28 'absolute height' bmse001170 6 23 408117.60 'absolute height' bmse001170 6 24 447290.43 'absolute height' bmse001170 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 71.1982 bmse001170 6 1 2 3.6422 bmse001170 6 2 1 51.4032 bmse001170 6 2 2 2.4767 bmse001170 6 3 1 50.1261 bmse001170 6 3 2 1.9959 bmse001170 6 4 1 50.2325 bmse001170 6 4 2 2.4038 bmse001170 6 5 1 50.1261 bmse001170 6 5 2 2.8191 bmse001170 6 6 1 42.6764 bmse001170 6 6 2 1.3403 bmse001170 6 7 1 36.3973 bmse001170 6 7 2 1.5661 bmse001170 6 8 1 36.5037 bmse001170 6 8 2 1.6536 bmse001170 6 9 1 36.5037 bmse001170 6 9 2 1.7774 bmse001170 6 10 1 34.3752 bmse001170 6 10 2 1.0125 bmse001170 6 11 1 33.7367 bmse001170 6 11 2 1.7264 bmse001170 6 12 1 34.3752 bmse001170 6 12 2 2.5277 bmse001170 6 13 1 33.8431 bmse001170 6 13 2 2.7316 bmse001170 6 14 1 31.1825 bmse001170 6 14 2 1.1801 bmse001170 6 15 1 31.2889 bmse001170 6 15 2 1.6900 bmse001170 6 16 1 27.8833 bmse001170 6 16 2 2.2509 bmse001170 6 17 1 27.3512 bmse001170 6 17 2 1.5880 bmse001170 6 18 1 27.3512 bmse001170 6 18 2 1.4277 bmse001170 6 19 1 26.6062 bmse001170 6 19 2 1.3039 bmse001170 6 20 1 26.6062 bmse001170 6 20 2 1.8939 bmse001170 6 21 1 23.3070 bmse001170 6 21 2 1.4132 bmse001170 6 22 1 23.2006 bmse001170 6 22 2 1.9376 bmse001170 6 23 1 23.0942 bmse001170 6 23 2 1.1436 bmse001170 6 24 1 16.0702 bmse001170 6 24 2 0.6556 bmse001170 6 stop_ save_