######################### # 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 bmse001107 _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 bmse001107 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 bmse001107 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001107 1 2 bmse001107 1 3 bmse001107 1 4 bmse001107 1 5 bmse001107 1 6 bmse001107 1 7 bmse001107 1 8 bmse001107 1 9 bmse001107 1 10 bmse001107 1 11 bmse001107 1 12 bmse001107 1 13 bmse001107 1 14 bmse001107 1 15 bmse001107 1 16 bmse001107 1 17 bmse001107 1 18 bmse001107 1 19 bmse001107 1 20 bmse001107 1 21 bmse001107 1 22 bmse001107 1 23 bmse001107 1 24 bmse001107 1 25 bmse001107 1 26 bmse001107 1 27 bmse001107 1 28 bmse001107 1 29 bmse001107 1 30 bmse001107 1 31 bmse001107 1 32 bmse001107 1 33 bmse001107 1 34 bmse001107 1 35 bmse001107 1 36 bmse001107 1 37 bmse001107 1 38 bmse001107 1 39 bmse001107 1 40 bmse001107 1 41 bmse001107 1 42 bmse001107 1 43 bmse001107 1 44 bmse001107 1 45 bmse001107 1 46 bmse001107 1 47 bmse001107 1 48 bmse001107 1 49 bmse001107 1 50 bmse001107 1 51 bmse001107 1 52 bmse001107 1 53 bmse001107 1 54 bmse001107 1 55 bmse001107 1 56 bmse001107 1 57 bmse001107 1 58 bmse001107 1 59 bmse001107 1 60 bmse001107 1 61 bmse001107 1 62 bmse001107 1 63 bmse001107 1 64 bmse001107 1 65 bmse001107 1 66 bmse001107 1 67 bmse001107 1 68 bmse001107 1 69 bmse001107 1 70 bmse001107 1 71 bmse001107 1 72 bmse001107 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 20.33 'relative height' bmse001107 1 2 943.85 'relative height' bmse001107 1 3 72.23 'relative height' bmse001107 1 4 168.80 'relative height' bmse001107 1 5 192.19 'relative height' bmse001107 1 6 354.52 'relative height' bmse001107 1 7 486.00 'relative height' bmse001107 1 8 438.57 'relative height' bmse001107 1 9 401.05 'relative height' bmse001107 1 10 312.65 'relative height' bmse001107 1 11 238.89 'relative height' bmse001107 1 12 238.12 'relative height' bmse001107 1 13 170.34 'relative height' bmse001107 1 14 116.87 'relative height' bmse001107 1 15 153.77 'relative height' bmse001107 1 16 96.65 'relative height' bmse001107 1 17 121.27 'relative height' bmse001107 1 18 169.72 'relative height' bmse001107 1 19 115.07 'relative height' bmse001107 1 20 256.93 'relative height' bmse001107 1 21 105.13 'relative height' bmse001107 1 22 116.64 'relative height' bmse001107 1 23 120.04 'relative height' bmse001107 1 24 117.25 'relative height' bmse001107 1 25 115.31 'relative height' bmse001107 1 26 104.09 'relative height' bmse001107 1 27 90.39 'relative height' bmse001107 1 28 144.82 'relative height' bmse001107 1 29 74.01 'relative height' bmse001107 1 30 71.39 'relative height' bmse001107 1 31 148.29 'relative height' bmse001107 1 32 91.95 'relative height' bmse001107 1 33 106.09 'relative height' bmse001107 1 34 91.53 'relative height' bmse001107 1 35 247.75 'relative height' bmse001107 1 36 446.71 'relative height' bmse001107 1 37 613.62 'relative height' bmse001107 1 38 435.00 'relative height' bmse001107 1 39 225.28 'relative height' bmse001107 1 40 88.50 'relative height' bmse001107 1 41 144.67 'relative height' bmse001107 1 42 79.99 'relative height' bmse001107 1 43 110.36 'relative height' bmse001107 1 44 275.68 'relative height' bmse001107 1 45 544.00 'relative height' bmse001107 1 46 316.46 'relative height' bmse001107 1 47 298.13 'relative height' bmse001107 1 48 561.92 'relative height' bmse001107 1 49 616.37 'relative height' bmse001107 1 50 545.21 'relative height' bmse001107 1 51 356.99 'relative height' bmse001107 1 52 302.08 'relative height' bmse001107 1 53 760.98 'relative height' bmse001107 1 54 742.75 'relative height' bmse001107 1 55 332.81 'relative height' bmse001107 1 56 419.99 'relative height' bmse001107 1 57 452.06 'relative height' bmse001107 1 58 42.44 'relative height' bmse001107 1 59 120.51 'relative height' bmse001107 1 60 341.67 'relative height' bmse001107 1 61 579.25 'relative height' bmse001107 1 62 655.11 'relative height' bmse001107 1 63 2146.11 'relative height' bmse001107 1 64 1646.83 'relative height' bmse001107 1 65 8766.04 'relative height' bmse001107 1 66 108.13 'relative height' bmse001107 1 67 203.01 'relative height' bmse001107 1 68 102.13 'relative height' bmse001107 1 69 519.94 'relative height' bmse001107 1 70 1578.52 'relative height' bmse001107 1 71 1522.12 'relative height' bmse001107 1 72 619.65 'relative height' bmse001107 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 12.7639 bmse001107 1 2 1 7.4312 bmse001107 1 3 1 5.3836 bmse001107 1 4 1 5.3696 bmse001107 1 5 1 5.3568 bmse001107 1 6 1 5.3480 bmse001107 1 7 1 5.3349 bmse001107 1 8 1 5.3244 bmse001107 1 9 1 5.3143 bmse001107 1 10 1 5.3079 bmse001107 1 11 1 5.3004 bmse001107 1 12 1 5.2934 bmse001107 1 13 1 5.2865 bmse001107 1 14 1 5.2722 bmse001107 1 15 1 5.2513 bmse001107 1 16 1 4.4336 bmse001107 1 17 1 4.4141 bmse001107 1 18 1 4.3760 bmse001107 1 19 1 4.1808 bmse001107 1 20 1 4.1661 bmse001107 1 21 1 4.1428 bmse001107 1 22 1 4.0443 bmse001107 1 23 1 4.0332 bmse001107 1 24 1 4.0016 bmse001107 1 25 1 3.9907 bmse001107 1 26 1 3.8978 bmse001107 1 27 1 3.7974 bmse001107 1 28 1 3.7786 bmse001107 1 29 1 3.7597 bmse001107 1 30 1 3.6780 bmse001107 1 31 1 3.6590 bmse001107 1 32 1 3.6400 bmse001107 1 33 1 3.4676 bmse001107 1 34 1 3.4463 bmse001107 1 35 1 3.3371 bmse001107 1 36 1 3.3339 bmse001107 1 37 1 3.3307 bmse001107 1 38 1 3.3274 bmse001107 1 39 1 3.3241 bmse001107 1 40 1 3.2912 bmse001107 1 41 1 3.2726 bmse001107 1 42 1 3.2540 bmse001107 1 43 1 2.7857 bmse001107 1 44 1 2.7630 bmse001107 1 45 1 2.7497 bmse001107 1 46 1 2.7364 bmse001107 1 47 1 2.3296 bmse001107 1 48 1 2.3145 bmse001107 1 49 1 2.2994 bmse001107 1 50 1 2.2847 bmse001107 1 51 1 2.2693 bmse001107 1 52 1 2.0525 bmse001107 1 53 1 2.0393 bmse001107 1 54 1 2.0252 bmse001107 1 55 1 2.0108 bmse001107 1 56 1 1.5832 bmse001107 1 57 1 1.5712 bmse001107 1 58 1 1.4454 bmse001107 1 59 1 1.3660 bmse001107 1 60 1 1.3502 bmse001107 1 61 1 1.3373 bmse001107 1 62 1 1.3233 bmse001107 1 63 1 1.2890 bmse001107 1 64 1 1.2617 bmse001107 1 65 1 1.2385 bmse001107 1 66 1 0.9696 bmse001107 1 67 1 0.9545 bmse001107 1 68 1 0.9394 bmse001107 1 69 1 0.8845 bmse001107 1 70 1 0.8711 bmse001107 1 71 1 0.8587 bmse001107 1 72 1 0.8447 bmse001107 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 bmse001107 _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 bmse001107 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 bmse001107 3 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001107 3 2 bmse001107 3 3 bmse001107 3 4 bmse001107 3 5 bmse001107 3 6 bmse001107 3 7 bmse001107 3 8 bmse001107 3 9 bmse001107 3 10 bmse001107 3 11 bmse001107 3 12 bmse001107 3 13 bmse001107 3 14 bmse001107 3 15 bmse001107 3 16 bmse001107 3 17 bmse001107 3 18 bmse001107 3 19 bmse001107 3 20 bmse001107 3 21 bmse001107 3 22 bmse001107 3 23 bmse001107 3 24 bmse001107 3 25 bmse001107 3 26 bmse001107 3 27 bmse001107 3 28 bmse001107 3 29 bmse001107 3 30 bmse001107 3 31 bmse001107 3 32 bmse001107 3 33 bmse001107 3 34 bmse001107 3 35 bmse001107 3 36 bmse001107 3 37 bmse001107 3 38 bmse001107 3 39 bmse001107 3 40 bmse001107 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 0.15 'relative height' bmse001107 3 2 0.17 'relative height' bmse001107 3 3 0.68 'relative height' bmse001107 3 4 0.56 'relative height' bmse001107 3 5 0.59 'relative height' bmse001107 3 6 0.72 'relative height' bmse001107 3 7 0.05 'relative height' bmse001107 3 8 0.05 'relative height' bmse001107 3 9 0.04 'relative height' bmse001107 3 10 0.05 'relative height' bmse001107 3 11 0.05 'relative height' bmse001107 3 12 0.05 'relative height' bmse001107 3 13 0.05 'relative height' bmse001107 3 14 0.04 'relative height' bmse001107 3 15 0.07 'relative height' bmse001107 3 16 0.21 'relative height' bmse001107 3 17 0.23 'relative height' bmse001107 3 18 0.36 'relative height' bmse001107 3 19 0.89 'relative height' bmse001107 3 20 1.47 'relative height' bmse001107 3 21 0.54 'relative height' bmse001107 3 22 0.66 'relative height' bmse001107 3 23 0.40 'relative height' bmse001107 3 24 0.37 'relative height' bmse001107 3 25 0.63 'relative height' bmse001107 3 26 1.12 'relative height' bmse001107 3 27 0.47 'relative height' bmse001107 3 28 0.42 'relative height' bmse001107 3 29 0.41 'relative height' bmse001107 3 30 0.38 'relative height' bmse001107 3 31 0.86 'relative height' bmse001107 3 32 0.69 'relative height' bmse001107 3 33 0.14 'relative height' bmse001107 3 34 0.30 'relative height' bmse001107 3 35 0.29 'relative height' bmse001107 3 36 0.51 'relative height' bmse001107 3 37 0.73 'relative height' bmse001107 3 38 0.52 'relative height' bmse001107 3 39 0.68 'relative height' bmse001107 3 40 0.03 'relative height' bmse001107 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 1 174.3369 bmse001107 3 2 1 173.9837 bmse001107 3 3 1 130.4366 bmse001107 3 4 1 130.1551 bmse001107 3 5 1 128.3337 bmse001107 3 6 1 128.1173 bmse001107 3 7 1 74.5079 bmse001107 3 8 1 72.5885 bmse001107 3 9 1 71.8470 bmse001107 3 10 1 71.7794 bmse001107 3 11 1 71.4232 bmse001107 3 12 1 70.7734 bmse001107 3 13 1 70.7090 bmse001107 3 14 1 64.0387 bmse001107 3 15 1 63.1029 bmse001107 3 16 1 34.4786 bmse001107 3 17 1 34.3605 bmse001107 3 18 1 32.1966 bmse001107 3 19 1 31.7807 bmse001107 3 20 1 29.9893 bmse001107 3 21 1 29.9594 bmse001107 3 22 1 29.9371 bmse001107 3 23 1 29.8517 bmse001107 3 24 1 29.6553 bmse001107 3 25 1 29.6417 bmse001107 3 26 1 29.6061 bmse001107 3 27 1 29.5033 bmse001107 3 28 1 29.4749 bmse001107 3 29 1 29.4022 bmse001107 3 30 1 27.4714 bmse001107 3 31 1 27.4303 bmse001107 3 32 1 25.8551 bmse001107 3 33 1 25.8419 bmse001107 3 34 1 25.1922 bmse001107 3 35 1 25.1363 bmse001107 3 36 1 22.9418 bmse001107 3 37 1 22.8269 bmse001107 3 38 1 14.2407 bmse001107 3 39 1 14.2061 bmse001107 3 40 1 76.6847 bmse001107 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 37 174.3369 1 23 1 1 1 BMET001107 C37 bmse001107 3 12 1 22 70.7734 1 8 1 1 1 BMET001107 C35 bmse001107 3 14 1 21 64.0387 1 7 1 1 1 BMET001107 C34 bmse001107 3 15 1 28 63.1029 1 14 1 1 1 BMET001107 C33 bmse001107 3 16 1 36 34.4786 1 22 1 1 1 BMET001107 C31 bmse001107 3 17 1 39 34.3605 1 25 1 1 1 BMET001107 C32 bmse001107 3 18 1 35 32.1966 1 21 1 1 1 BMET001107 C6 bmse001107 3 2 1 38 173.9837 1 24 1 1 1 BMET001107 C36 bmse001107 3 3 1 55 130.4366 1 41 1 1 1 BMET001107 C11 bmse001107 3 30 1 47 27.4714 1 33 1 1 1 BMET001107 C20 bmse001107 3 31 1 52 27.4303 1 38 1 1 1 BMET001107 C9 bmse001107 3 34 1 41 25.1922 1 27 1 1 1 BMET001107 C30 bmse001107 3 35 1 34 25.1363 1 20 1 1 1 BMET001107 C29 bmse001107 3 36 1 56 22.9418 1 42 1 1 1 BMET001107 C3 bmse001107 3 37 1 40 22.8269 1 26 1 1 1 BMET001107 C4 bmse001107 3 38 1 46 14.2407 1 32 1 1 1 BMET001107 C2 bmse001107 3 39 1 57 14.2061 1 43 1 1 1 BMET001107 C1 bmse001107 3 4 1 48 130.1551 1 34 1 1 1 BMET001107 C18 bmse001107 3 5 1 49 128.3337 1 35 1 1 1 BMET001107 C17 bmse001107 3 6 1 54 128.1173 1 40 1 1 1 BMET001107 C13 bmse001107 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 bmse001107 _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 bmse001107 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 bmse001107 4 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001107 4 2 bmse001107 4 3 bmse001107 4 4 bmse001107 4 5 bmse001107 4 6 bmse001107 4 7 bmse001107 4 8 bmse001107 4 9 bmse001107 4 10 bmse001107 4 11 bmse001107 4 12 bmse001107 4 13 bmse001107 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 1.28 'relative height' bmse001107 4 2 1.24 'relative height' bmse001107 4 3 2.09 'relative height' bmse001107 4 4 2.23 'relative height' bmse001107 4 5 1.76 'relative height' bmse001107 4 6 2.49 'relative height' bmse001107 4 7 2.24 'relative height' bmse001107 4 8 2.94 'relative height' bmse001107 4 9 3.08 'relative height' bmse001107 4 10 11.53 'relative height' bmse001107 4 11 10.54 'relative height' bmse001107 4 12 15.00 'relative height' bmse001107 4 13 14.65 'relative height' bmse001107 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 76.7094 bmse001107 4 2 1 76.6776 bmse001107 4 3 1 74.5196 bmse001107 4 4 1 72.6059 bmse001107 4 5 1 71.8646 bmse001107 4 6 1 71.7920 bmse001107 4 7 1 71.4382 bmse001107 4 8 1 70.7885 bmse001107 4 9 1 70.7245 bmse001107 4 10 1 130.4505 bmse001107 4 11 1 130.1679 bmse001107 4 12 1 128.3493 bmse001107 4 13 1 128.1285 bmse001107 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 bmse001107 _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 bmse001107 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 bmse001107 5 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001107 5 2 bmse001107 5 3 bmse001107 5 4 bmse001107 5 5 bmse001107 5 6 bmse001107 5 7 bmse001107 5 8 bmse001107 5 9 bmse001107 5 10 bmse001107 5 11 bmse001107 5 12 bmse001107 5 13 bmse001107 5 14 bmse001107 5 15 bmse001107 5 16 bmse001107 5 17 bmse001107 5 18 bmse001107 5 19 bmse001107 5 20 bmse001107 5 21 bmse001107 5 22 bmse001107 5 23 bmse001107 5 24 bmse001107 5 25 bmse001107 5 26 bmse001107 5 27 bmse001107 5 28 bmse001107 5 29 bmse001107 5 30 bmse001107 5 31 bmse001107 5 32 bmse001107 5 33 bmse001107 5 34 bmse001107 5 35 bmse001107 5 36 bmse001107 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 -356.47 'relative height' bmse001107 5 2 -319.90 'relative height' bmse001107 5 3 -452.45 'relative height' bmse001107 5 4 -453.13 'relative height' bmse001107 5 5 -42.02 'relative height' bmse001107 5 6 -63.57 'relative height' bmse001107 5 7 -70.49 'relative height' bmse001107 5 8 -75.93 'relative height' bmse001107 5 9 -67.86 'relative height' bmse001107 5 10 -86.34 'relative height' bmse001107 5 11 -85.72 'relative height' bmse001107 5 12 75.69 'relative height' bmse001107 5 13 136.29 'relative height' bmse001107 5 14 289.42 'relative height' bmse001107 5 15 280.62 'relative height' bmse001107 5 16 369.24 'relative height' bmse001107 5 17 342.50 'relative height' bmse001107 5 18 810.56 'relative height' bmse001107 5 19 503.83 'relative height' bmse001107 5 20 467.28 'relative height' bmse001107 5 21 269.91 'relative height' bmse001107 5 22 291.13 'relative height' bmse001107 5 23 324.08 'relative height' bmse001107 5 24 562.62 'relative height' bmse001107 5 25 309.38 'relative height' bmse001107 5 26 356.18 'relative height' bmse001107 5 27 359.26 'relative height' bmse001107 5 28 593.07 'relative height' bmse001107 5 29 403.79 'relative height' bmse001107 5 30 377.15 'relative height' bmse001107 5 31 370.82 'relative height' bmse001107 5 32 420.40 'relative height' bmse001107 5 33 495.46 'relative height' bmse001107 5 34 539.63 'relative height' bmse001107 5 35 -499.43 'relative height' bmse001107 5 36 -283.07 'relative height' bmse001107 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 1 130.1089 bmse001107 5 2 1 129.8281 bmse001107 5 3 1 128.0059 bmse001107 5 4 1 127.7894 bmse001107 5 5 1 76.3368 bmse001107 5 6 1 74.1757 bmse001107 5 7 1 72.2645 bmse001107 5 8 1 71.4502 bmse001107 5 9 1 71.0967 bmse001107 5 10 1 70.4492 bmse001107 5 11 1 70.3859 bmse001107 5 12 1 63.7482 bmse001107 5 13 1 62.7779 bmse001107 5 14 1 34.1538 bmse001107 5 15 1 34.0339 bmse001107 5 16 1 31.8719 bmse001107 5 17 1 31.4530 bmse001107 5 18 1 29.6635 bmse001107 5 19 1 29.6321 bmse001107 5 20 1 29.6097 bmse001107 5 21 1 29.5246 bmse001107 5 22 1 29.3282 bmse001107 5 23 1 29.3143 bmse001107 5 24 1 29.2799 bmse001107 5 25 1 29.1761 bmse001107 5 26 1 29.1479 bmse001107 5 27 1 29.0753 bmse001107 5 28 1 27.1457 bmse001107 5 29 1 27.1036 bmse001107 5 30 1 25.5314 bmse001107 5 31 1 24.8681 bmse001107 5 32 1 24.8113 bmse001107 5 33 1 22.6148 bmse001107 5 34 1 22.4993 bmse001107 5 35 1 13.9141 bmse001107 5 36 1 13.8839 bmse001107 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 bmse001107 _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 bmse001107 6 2 H 1 'Full H' 12.99 ppm bmse001107 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 bmse001107 6 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001107 6 2 bmse001107 6 3 bmse001107 6 4 bmse001107 6 5 bmse001107 6 6 bmse001107 6 7 bmse001107 6 8 bmse001107 6 9 bmse001107 6 10 bmse001107 6 11 bmse001107 6 12 bmse001107 6 13 bmse001107 6 14 bmse001107 6 15 bmse001107 6 16 bmse001107 6 17 bmse001107 6 18 bmse001107 6 19 bmse001107 6 20 bmse001107 6 21 bmse001107 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 79386.00 'absolute height' bmse001107 6 2 55298.66 'absolute height' bmse001107 6 3 23131.83 'absolute height' bmse001107 6 4 19227.29 'absolute height' bmse001107 6 5 25529.36 'absolute height' bmse001107 6 6 27075.15 'absolute height' bmse001107 6 7 23417.08 'absolute height' bmse001107 6 8 36706.90 'absolute height' bmse001107 6 9 49354.57 'absolute height' bmse001107 6 10 43633.51 'absolute height' bmse001107 6 11 45323.22 'absolute height' bmse001107 6 12 57344.71 'absolute height' bmse001107 6 13 130819.15 'absolute height' bmse001107 6 14 53826.80 'absolute height' bmse001107 6 15 60813.62 'absolute height' bmse001107 6 16 656853.33 'absolute height' bmse001107 6 17 316800.44 'absolute height' bmse001107 6 18 164577.71 'absolute height' bmse001107 6 19 88225.74 'absolute height' bmse001107 6 20 134208.99 'absolute height' bmse001107 6 21 150994.00 'absolute height' bmse001107 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 1 130.1383 bmse001107 6 1 2 5.3597 bmse001107 6 2 1 128.1233 bmse001107 6 2 2 5.3283 bmse001107 6 3 1 76.5106 bmse001107 6 3 2 3.9203 bmse001107 6 4 1 74.4387 bmse001107 6 4 2 3.2921 bmse001107 6 5 1 72.5149 bmse001107 6 5 2 3.6816 bmse001107 6 6 1 71.2570 bmse001107 6 6 2 3.4805 bmse001107 6 7 1 71.6639 bmse001107 6 7 2 3.8072 bmse001107 6 8 1 71.6639 bmse001107 6 8 2 4.1926 bmse001107 6 9 1 64.0055 bmse001107 6 9 2 4.0460 bmse001107 6 10 1 63.0435 bmse001107 6 10 2 4.1926 bmse001107 6 11 1 62.9325 bmse001107 6 11 2 4.4522 bmse001107 6 12 1 70.6157 bmse001107 6 12 2 5.2744 bmse001107 6 13 1 34.2020 bmse001107 6 13 2 2.3274 bmse001107 6 14 1 32.0644 bmse001107 6 14 2 1.2718 bmse001107 6 15 1 22.7016 bmse001107 6 15 2 1.3175 bmse001107 6 16 1 29.7130 bmse001107 6 16 2 1.2635 bmse001107 6 17 1 29.4137 bmse001107 6 17 2 1.3092 bmse001107 6 18 1 27.4471 bmse001107 6 18 2 2.0573 bmse001107 6 19 1 25.7798 bmse001107 6 19 2 2.7805 bmse001107 6 20 1 24.9247 bmse001107 6 20 2 1.6001 bmse001107 6 21 1 14.1511 bmse001107 6 21 2 0.8936 bmse001107 6 stop_ save_