######################### # 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 bmse001109 _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 bmse001109 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 bmse001109 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001109 1 2 bmse001109 1 3 bmse001109 1 4 bmse001109 1 5 bmse001109 1 6 bmse001109 1 7 bmse001109 1 8 bmse001109 1 9 bmse001109 1 10 bmse001109 1 11 bmse001109 1 12 bmse001109 1 13 bmse001109 1 14 bmse001109 1 15 bmse001109 1 16 bmse001109 1 17 bmse001109 1 18 bmse001109 1 19 bmse001109 1 20 bmse001109 1 21 bmse001109 1 22 bmse001109 1 23 bmse001109 1 24 bmse001109 1 25 bmse001109 1 26 bmse001109 1 27 bmse001109 1 28 bmse001109 1 29 bmse001109 1 30 bmse001109 1 31 bmse001109 1 32 bmse001109 1 33 bmse001109 1 34 bmse001109 1 35 bmse001109 1 36 bmse001109 1 37 bmse001109 1 38 bmse001109 1 39 bmse001109 1 40 bmse001109 1 41 bmse001109 1 42 bmse001109 1 43 bmse001109 1 44 bmse001109 1 45 bmse001109 1 46 bmse001109 1 47 bmse001109 1 48 bmse001109 1 49 bmse001109 1 50 bmse001109 1 51 bmse001109 1 52 bmse001109 1 53 bmse001109 1 54 bmse001109 1 55 bmse001109 1 56 bmse001109 1 57 bmse001109 1 58 bmse001109 1 59 bmse001109 1 60 bmse001109 1 61 bmse001109 1 62 bmse001109 1 63 bmse001109 1 64 bmse001109 1 65 bmse001109 1 66 bmse001109 1 67 bmse001109 1 68 bmse001109 1 69 bmse001109 1 70 bmse001109 1 71 bmse001109 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 0.07 'relative height' bmse001109 1 2 0.14 'relative height' bmse001109 1 3 0.11 'relative height' bmse001109 1 4 0.18 'relative height' bmse001109 1 5 0.08 'relative height' bmse001109 1 6 0.15 'relative height' bmse001109 1 7 0.15 'relative height' bmse001109 1 8 0.12 'relative height' bmse001109 1 9 0.12 'relative height' bmse001109 1 10 2.78 'relative height' bmse001109 1 11 0.13 'relative height' bmse001109 1 12 0.13 'relative height' bmse001109 1 13 0.13 'relative height' bmse001109 1 14 0.13 'relative height' bmse001109 1 15 0.12 'relative height' bmse001109 1 16 0.12 'relative height' bmse001109 1 17 0.12 'relative height' bmse001109 1 18 0.17 'relative height' bmse001109 1 19 0.10 'relative height' bmse001109 1 20 0.10 'relative height' bmse001109 1 21 0.09 'relative height' bmse001109 1 22 0.13 'relative height' bmse001109 1 23 0.27 'relative height' bmse001109 1 24 0.17 'relative height' bmse001109 1 25 0.15 'relative height' bmse001109 1 26 0.16 'relative height' bmse001109 1 27 0.13 'relative height' bmse001109 1 28 0.13 'relative height' bmse001109 1 29 0.20 'relative height' bmse001109 1 30 0.09 'relative height' bmse001109 1 31 0.13 'relative height' bmse001109 1 32 0.15 'relative height' bmse001109 1 33 0.09 'relative height' bmse001109 1 34 0.11 'relative height' bmse001109 1 35 0.08 'relative height' bmse001109 1 36 0.32 'relative height' bmse001109 1 37 0.48 'relative height' bmse001109 1 38 0.27 'relative height' bmse001109 1 39 0.08 'relative height' bmse001109 1 40 0.10 'relative height' bmse001109 1 41 0.09 'relative height' bmse001109 1 42 6.80 'relative height' bmse001109 1 43 0.23 'relative height' bmse001109 1 44 0.23 'relative height' bmse001109 1 45 0.43 'relative height' bmse001109 1 46 0.31 'relative height' bmse001109 1 47 0.13 'relative height' bmse001109 1 48 0.29 'relative height' bmse001109 1 49 0.28 'relative height' bmse001109 1 50 0.13 'relative height' bmse001109 1 51 0.08 'relative height' bmse001109 1 52 0.23 'relative height' bmse001109 1 53 0.26 'relative height' bmse001109 1 54 0.06 'relative height' bmse001109 1 55 0.12 'relative height' bmse001109 1 56 0.26 'relative height' bmse001109 1 57 0.31 'relative height' bmse001109 1 58 1.52 'relative height' bmse001109 1 59 15.00 'relative height' bmse001109 1 60 0.07 'relative height' bmse001109 1 61 0.05 'relative height' bmse001109 1 62 0.05 'relative height' bmse001109 1 63 0.06 'relative height' bmse001109 1 64 0.05 'relative height' bmse001109 1 65 0.87 'relative height' bmse001109 1 66 1.98 'relative height' bmse001109 1 67 0.96 'relative height' bmse001109 1 68 0.28 'relative height' bmse001109 1 69 0.35 'relative height' bmse001109 1 70 0.36 'relative height' bmse001109 1 71 0.21 'relative height' bmse001109 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 5.7385 bmse001109 1 2 1 5.7251 bmse001109 1 3 1 5.7095 bmse001109 1 4 1 5.6946 bmse001109 1 5 1 5.6811 bmse001109 1 6 1 5.4678 bmse001109 1 7 1 5.4525 bmse001109 1 8 1 5.4372 bmse001109 1 9 1 5.4218 bmse001109 1 10 1 4.4490 bmse001109 1 11 1 4.2503 bmse001109 1 12 1 4.2437 bmse001109 1 13 1 4.2373 bmse001109 1 14 1 4.2312 bmse001109 1 15 1 4.1989 bmse001109 1 16 1 4.1920 bmse001109 1 17 1 4.1835 bmse001109 1 18 1 4.1773 bmse001109 1 19 1 4.1712 bmse001109 1 20 1 4.1625 bmse001109 1 21 1 4.1554 bmse001109 1 22 1 4.0845 bmse001109 1 23 1 4.0686 bmse001109 1 24 1 4.0525 bmse001109 1 25 1 4.0312 bmse001109 1 26 1 3.9256 bmse001109 1 27 1 3.9209 bmse001109 1 28 1 3.9176 bmse001109 1 29 1 3.9012 bmse001109 1 30 1 3.8952 bmse001109 1 31 1 3.8880 bmse001109 1 32 1 3.8808 bmse001109 1 33 1 3.8743 bmse001109 1 34 1 3.8669 bmse001109 1 35 1 3.8613 bmse001109 1 36 1 3.5981 bmse001109 1 37 1 3.5898 bmse001109 1 38 1 3.5824 bmse001109 1 39 1 3.3582 bmse001109 1 40 1 3.3552 bmse001109 1 41 1 3.3521 bmse001109 1 42 1 3.2087 bmse001109 1 43 1 2.1859 bmse001109 1 44 1 2.1842 bmse001109 1 45 1 2.1702 bmse001109 1 46 1 2.1541 bmse001109 1 47 1 2.0384 bmse001109 1 48 1 2.0246 bmse001109 1 49 1 2.0100 bmse001109 1 50 1 1.9953 bmse001109 1 51 1 1.6909 bmse001109 1 52 1 1.5886 bmse001109 1 53 1 1.5800 bmse001109 1 54 1 1.3953 bmse001109 1 55 1 1.3803 bmse001109 1 56 1 1.3570 bmse001109 1 57 1 1.3433 bmse001109 1 58 1 1.2886 bmse001109 1 59 1 1.2634 bmse001109 1 60 1 1.2138 bmse001109 1 61 1 1.2001 bmse001109 1 62 1 1.0358 bmse001109 1 63 1 1.0210 bmse001109 1 64 1 1.0073 bmse001109 1 65 1 0.8980 bmse001109 1 66 1 0.8845 bmse001109 1 67 1 0.8703 bmse001109 1 68 1 0.8429 bmse001109 1 69 1 0.8334 bmse001109 1 70 1 0.8216 bmse001109 1 71 1 0.8116 bmse001109 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 bmse001109 _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 bmse001109 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 bmse001109 3 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001109 3 2 bmse001109 3 3 bmse001109 3 4 bmse001109 3 5 bmse001109 3 6 bmse001109 3 7 bmse001109 3 8 bmse001109 3 9 bmse001109 3 10 bmse001109 3 11 bmse001109 3 12 bmse001109 3 13 bmse001109 3 14 bmse001109 3 15 bmse001109 3 16 bmse001109 3 17 bmse001109 3 18 bmse001109 3 19 bmse001109 3 20 bmse001109 3 21 bmse001109 3 22 bmse001109 3 23 bmse001109 3 24 bmse001109 3 25 bmse001109 3 26 bmse001109 3 27 bmse001109 3 28 bmse001109 3 29 bmse001109 3 30 bmse001109 3 31 bmse001109 3 32 bmse001109 3 33 bmse001109 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 0.66 'relative height' bmse001109 3 2 0.77 'relative height' bmse001109 3 3 0.93 'relative height' bmse001109 3 4 0.78 'relative height' bmse001109 3 5 0.18 'relative height' bmse001109 3 6 0.20 'relative height' bmse001109 3 7 0.18 'relative height' bmse001109 3 8 0.28 'relative height' bmse001109 3 9 0.26 'relative height' bmse001109 3 10 0.51 'relative height' bmse001109 3 11 0.46 'relative height' bmse001109 3 12 0.82 'relative height' bmse001109 3 13 1.04 'relative height' bmse001109 3 14 0.83 'relative height' bmse001109 3 15 0.33 'relative height' bmse001109 3 16 0.32 'relative height' bmse001109 3 17 1.00 'relative height' bmse001109 3 18 0.89 'relative height' bmse001109 3 19 2.75 'relative height' bmse001109 3 20 1.93 'relative height' bmse001109 3 21 7.73 'relative height' bmse001109 3 22 1.88 'relative height' bmse001109 3 23 2.56 'relative height' bmse001109 3 24 1.66 'relative height' bmse001109 3 25 1.26 'relative height' bmse001109 3 26 1.20 'relative height' bmse001109 3 27 1.34 'relative height' bmse001109 3 28 1.41 'relative height' bmse001109 3 29 2.61 'relative height' bmse001109 3 30 1.22 'relative height' bmse001109 3 31 0.91 'relative height' bmse001109 3 32 3.39 'relative height' bmse001109 3 33 3.84 'relative height' bmse001109 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 1 174.8025 bmse001109 3 2 1 134.7688 bmse001109 3 3 1 129.3837 bmse001109 3 4 1 71.3472 bmse001109 3 5 1 66.7175 bmse001109 3 6 1 66.6893 bmse001109 3 7 1 66.6620 bmse001109 3 8 1 64.8651 bmse001109 3 9 1 64.8201 bmse001109 3 10 1 59.2642 bmse001109 3 11 1 59.2232 bmse001109 3 12 1 54.3557 bmse001109 3 13 1 54.3259 bmse001109 3 14 1 54.2953 bmse001109 3 15 1 54.2048 bmse001109 3 16 1 54.1544 bmse001109 3 17 1 36.7541 bmse001109 3 18 1 32.6952 bmse001109 3 19 1 32.1919 bmse001109 3 20 1 30.0034 bmse001109 3 21 1 29.9778 bmse001109 3 22 1 29.9472 bmse001109 3 23 1 29.9286 bmse001109 3 24 1 29.8748 bmse001109 3 25 1 29.8541 bmse001109 3 26 1 29.7724 bmse001109 3 27 1 29.7086 bmse001109 3 28 1 29.6579 bmse001109 3 29 1 29.6341 bmse001109 3 30 1 29.5625 bmse001109 3 31 1 26.2934 bmse001109 3 32 1 22.9306 bmse001109 3 33 1 14.2150 bmse001109 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 42 174.8025 1 33 1 1 1 BMET001109 C39 bmse001109 3 10 1 40 59.2642 1 31 1 1 1 BMET001109 C35 bmse001109 3 12 1 35 54.3557 1 26 1 1 1 BMET001109 C3 bmse001109 3 13 1 36 54.3259 1 27 1 1 1 BMET001109 C4 bmse001109 3 14 1 37 54.2953 1 28 1 1 1 BMET001109 C5 bmse001109 3 17 1 32 36.7541 1 23 1 1 1 BMET001109 C33 bmse001109 3 18 1 38 32.6952 1 29 1 1 1 BMET001109 C28 bmse001109 3 2 1 45 134.7688 1 36 1 1 1 BMET001109 C30 bmse001109 3 3 1 44 129.3837 1 35 1 1 1 BMET001109 C32 bmse001109 3 31 1 24 26.2934 1 15 1 1 1 BMET001109 C31 bmse001109 3 32 1 46 22.9306 1 37 1 1 1 BMET001109 C6 bmse001109 3 33 1 47 14.2150 1 38 1 1 1 BMET001109 C2 bmse001109 3 4 1 34 71.3472 1 25 1 1 1 BMET001109 C38 bmse001109 3 6 1 28 66.6893 1 19 1 1 1 BMET001109 C34 bmse001109 3 8 1 41 64.8651 1 32 1 1 1 BMET001109 C36 bmse001109 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 bmse001109 _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 bmse001109 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 bmse001109 4 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001109 4 2 bmse001109 4 3 bmse001109 4 4 bmse001109 4 5 bmse001109 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 10.80 'relative height' bmse001109 4 2 9.68 'relative height' bmse001109 4 3 9.31 'relative height' bmse001109 4 4 4.30 'relative height' bmse001109 4 5 4.33 'relative height' bmse001109 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 1 134.7681 bmse001109 4 2 1 129.3795 bmse001109 4 3 1 71.3425 bmse001109 4 4 1 54.2003 bmse001109 4 5 1 54.1499 bmse001109 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 bmse001109 _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 bmse001109 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 bmse001109 5 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001109 5 2 bmse001109 5 3 bmse001109 5 4 bmse001109 5 5 bmse001109 5 6 bmse001109 5 7 bmse001109 5 8 bmse001109 5 9 bmse001109 5 10 bmse001109 5 11 bmse001109 5 12 bmse001109 5 13 bmse001109 5 14 bmse001109 5 15 bmse001109 5 16 bmse001109 5 17 bmse001109 5 18 bmse001109 5 19 bmse001109 5 20 bmse001109 5 21 bmse001109 5 22 bmse001109 5 23 bmse001109 5 24 bmse001109 5 25 bmse001109 5 26 bmse001109 5 27 bmse001109 5 28 bmse001109 5 29 bmse001109 5 30 bmse001109 5 31 bmse001109 5 32 bmse001109 5 33 bmse001109 5 34 bmse001109 5 35 bmse001109 5 36 bmse001109 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 2.91 'relative height' bmse001109 5 2 2.15 'relative height' bmse001109 5 3 2.36 'relative height' bmse001109 5 4 -0.53 'relative height' bmse001109 5 5 -0.73 'relative height' bmse001109 5 6 -0.73 'relative height' bmse001109 5 7 -0.66 'relative height' bmse001109 5 8 -0.40 'relative height' bmse001109 5 9 -1.17 'relative height' bmse001109 5 10 -1.16 'relative height' bmse001109 5 11 -1.91 'relative height' bmse001109 5 12 -1.84 'relative height' bmse001109 5 13 3.05 'relative height' bmse001109 5 14 3.91 'relative height' bmse001109 5 15 2.65 'relative height' bmse001109 5 16 1.14 'relative height' bmse001109 5 17 1.08 'relative height' bmse001109 5 18 -3.08 'relative height' bmse001109 5 19 -3.76 'relative height' bmse001109 5 20 -5.47 'relative height' bmse001109 5 21 -4.38 'relative height' bmse001109 5 22 -15.00 'relative height' bmse001109 5 23 -3.11 'relative height' bmse001109 5 24 -3.00 'relative height' bmse001109 5 25 -2.51 'relative height' bmse001109 5 26 -2.56 'relative height' bmse001109 5 27 -2.98 'relative height' bmse001109 5 28 -2.29 'relative height' bmse001109 5 29 -2.15 'relative height' bmse001109 5 30 -4.30 'relative height' bmse001109 5 31 -3.85 'relative height' bmse001109 5 32 0.25 'relative height' bmse001109 5 33 -0.11 'relative height' bmse001109 5 34 -3.69 'relative height' bmse001109 5 35 -5.58 'relative height' bmse001109 5 36 4.13 'relative height' bmse001109 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 1 134.7688 bmse001109 5 2 1 129.3817 bmse001109 5 3 1 71.3429 bmse001109 5 4 1 66.7370 bmse001109 5 5 1 66.7159 bmse001109 5 6 1 66.6855 bmse001109 5 7 1 66.6589 bmse001109 5 8 1 66.6375 bmse001109 5 9 1 64.8617 bmse001109 5 10 1 64.8167 bmse001109 5 11 1 59.2603 bmse001109 5 12 1 59.2221 bmse001109 5 13 1 54.3518 bmse001109 5 14 1 54.3228 bmse001109 5 15 1 54.2933 bmse001109 5 16 1 54.2001 bmse001109 5 17 1 54.1498 bmse001109 5 18 1 36.7497 bmse001109 5 19 1 32.6939 bmse001109 5 20 1 32.1884 bmse001109 5 21 1 29.9985 bmse001109 5 22 1 29.9755 bmse001109 5 23 1 29.9471 bmse001109 5 24 1 29.9250 bmse001109 5 25 1 29.8741 bmse001109 5 26 1 29.8540 bmse001109 5 27 1 29.7679 bmse001109 5 28 1 29.7063 bmse001109 5 29 1 29.6559 bmse001109 5 30 1 29.6309 bmse001109 5 31 1 29.5581 bmse001109 5 32 1 27.5056 bmse001109 5 33 1 27.4330 bmse001109 5 34 1 26.2917 bmse001109 5 35 1 22.9307 bmse001109 5 36 1 14.2147 bmse001109 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 bmse001109 _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 bmse001109 6 2 H 1 'Full H' 12.99 ppm bmse001109 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 bmse001109 6 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001109 6 2 bmse001109 6 3 bmse001109 6 4 bmse001109 6 5 bmse001109 6 6 bmse001109 6 7 bmse001109 6 8 bmse001109 6 9 bmse001109 6 10 bmse001109 6 11 bmse001109 6 12 bmse001109 6 13 bmse001109 6 14 bmse001109 6 15 bmse001109 6 16 bmse001109 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 55330.77 'absolute height' bmse001109 6 2 67280.20 'absolute height' bmse001109 6 3 111507.69 'absolute height' bmse001109 6 4 119203.90 'absolute height' bmse001109 6 5 301722.73 'absolute height' bmse001109 6 6 105806.90 'absolute height' bmse001109 6 7 163450.40 'absolute height' bmse001109 6 8 124661.88 'absolute height' bmse001109 6 9 1623739.94 'absolute height' bmse001109 6 10 177443.63 'absolute height' bmse001109 6 11 173644.23 'absolute height' bmse001109 6 12 171311.96 'absolute height' bmse001109 6 13 1502639.95 'absolute height' bmse001109 6 14 129800.77 'absolute height' bmse001109 6 15 133546.76 'absolute height' bmse001109 6 16 311907.28 'absolute height' bmse001109 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 1 134.7495 bmse001109 6 1 2 5.7083 bmse001109 6 2 1 129.5992 bmse001109 6 2 2 5.4434 bmse001109 6 3 1 71.2386 bmse001109 6 3 2 4.0630 bmse001109 6 4 1 64.9015 bmse001109 6 4 2 4.1700 bmse001109 6 5 1 66.6254 bmse001109 6 5 2 3.5884 bmse001109 6 6 1 64.8286 bmse001109 6 6 2 3.8792 bmse001109 6 7 1 59.2698 bmse001109 6 7 2 4.2409 bmse001109 6 8 1 54.2209 bmse001109 6 8 2 3.9169 bmse001109 6 9 1 54.3307 bmse001109 6 9 2 3.2086 bmse001109 6 10 1 36.9049 bmse001109 6 10 2 2.1700 bmse001109 6 11 1 32.6605 bmse001109 6 11 2 2.0205 bmse001109 6 12 1 32.3727 bmse001109 6 12 2 1.2652 bmse001109 6 13 1 29.6390 bmse001109 6 13 2 1.2767 bmse001109 6 14 1 26.4017 bmse001109 6 14 2 1.5796 bmse001109 6 15 1 23.0925 bmse001109 6 15 2 1.2882 bmse001109 6 16 1 14.4598 bmse001109 6 16 2 0.8856 bmse001109 6 stop_ save_