######################### # 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 bmse001135 _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 bmse001135 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 bmse001135 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001135 1 2 bmse001135 1 3 bmse001135 1 4 bmse001135 1 5 bmse001135 1 6 bmse001135 1 7 bmse001135 1 8 bmse001135 1 9 bmse001135 1 10 bmse001135 1 11 bmse001135 1 12 bmse001135 1 13 bmse001135 1 14 bmse001135 1 15 bmse001135 1 16 bmse001135 1 17 bmse001135 1 18 bmse001135 1 19 bmse001135 1 20 bmse001135 1 21 bmse001135 1 22 bmse001135 1 23 bmse001135 1 24 bmse001135 1 25 bmse001135 1 26 bmse001135 1 27 bmse001135 1 28 bmse001135 1 29 bmse001135 1 30 bmse001135 1 31 bmse001135 1 32 bmse001135 1 33 bmse001135 1 34 bmse001135 1 35 bmse001135 1 36 bmse001135 1 37 bmse001135 1 38 bmse001135 1 39 bmse001135 1 40 bmse001135 1 41 bmse001135 1 42 bmse001135 1 43 bmse001135 1 44 bmse001135 1 45 bmse001135 1 46 bmse001135 1 47 bmse001135 1 48 bmse001135 1 49 bmse001135 1 50 bmse001135 1 51 bmse001135 1 52 bmse001135 1 53 bmse001135 1 54 bmse001135 1 55 bmse001135 1 56 bmse001135 1 57 bmse001135 1 58 bmse001135 1 59 bmse001135 1 60 bmse001135 1 61 bmse001135 1 62 bmse001135 1 63 bmse001135 1 64 bmse001135 1 65 bmse001135 1 66 bmse001135 1 67 bmse001135 1 68 bmse001135 1 69 bmse001135 1 70 bmse001135 1 71 bmse001135 1 72 bmse001135 1 73 bmse001135 1 74 bmse001135 1 75 bmse001135 1 76 bmse001135 1 77 bmse001135 1 78 bmse001135 1 79 bmse001135 1 80 bmse001135 1 81 bmse001135 1 82 bmse001135 1 83 bmse001135 1 84 bmse001135 1 85 bmse001135 1 86 bmse001135 1 87 bmse001135 1 88 bmse001135 1 89 bmse001135 1 90 bmse001135 1 91 bmse001135 1 92 bmse001135 1 93 bmse001135 1 94 bmse001135 1 95 bmse001135 1 96 bmse001135 1 97 bmse001135 1 98 bmse001135 1 99 bmse001135 1 100 bmse001135 1 101 bmse001135 1 102 bmse001135 1 103 bmse001135 1 104 bmse001135 1 105 bmse001135 1 106 bmse001135 1 107 bmse001135 1 108 bmse001135 1 109 bmse001135 1 110 bmse001135 1 111 bmse001135 1 112 bmse001135 1 113 bmse001135 1 114 bmse001135 1 115 bmse001135 1 116 bmse001135 1 117 bmse001135 1 118 bmse001135 1 119 bmse001135 1 120 bmse001135 1 121 bmse001135 1 122 bmse001135 1 123 bmse001135 1 124 bmse001135 1 125 bmse001135 1 126 bmse001135 1 127 bmse001135 1 128 bmse001135 1 129 bmse001135 1 130 bmse001135 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 1123.73 'relative height' bmse001135 1 2 1332.83 'relative height' bmse001135 1 3 1297.27 'relative height' bmse001135 1 4 1073.36 'relative height' bmse001135 1 5 1612.66 'relative height' bmse001135 1 6 28.44 'relative height' bmse001135 1 7 28.40 'relative height' bmse001135 1 8 218.52 'relative height' bmse001135 1 9 241.46 'relative height' bmse001135 1 10 518.80 'relative height' bmse001135 1 11 306.75 'relative height' bmse001135 1 12 451.77 'relative height' bmse001135 1 13 987.79 'relative height' bmse001135 1 14 981.56 'relative height' bmse001135 1 15 1311.29 'relative height' bmse001135 1 16 1221.58 'relative height' bmse001135 1 17 792.64 'relative height' bmse001135 1 18 1163.09 'relative height' bmse001135 1 19 911.34 'relative height' bmse001135 1 20 603.93 'relative height' bmse001135 1 21 1067.71 'relative height' bmse001135 1 22 785.59 'relative height' bmse001135 1 23 542.77 'relative height' bmse001135 1 24 1197.26 'relative height' bmse001135 1 25 894.80 'relative height' bmse001135 1 26 606.68 'relative height' bmse001135 1 27 545.03 'relative height' bmse001135 1 28 347.66 'relative height' bmse001135 1 29 1393.75 'relative height' bmse001135 1 30 1429.48 'relative height' bmse001135 1 31 1161.80 'relative height' bmse001135 1 32 690.32 'relative height' bmse001135 1 33 426.35 'relative height' bmse001135 1 34 488.52 'relative height' bmse001135 1 35 471.31 'relative height' bmse001135 1 36 414.21 'relative height' bmse001135 1 37 17174.92 'relative height' bmse001135 1 38 37.56 'relative height' bmse001135 1 39 92.18 'relative height' bmse001135 1 40 674.82 'relative height' bmse001135 1 41 666.85 'relative height' bmse001135 1 42 715.36 'relative height' bmse001135 1 43 733.09 'relative height' bmse001135 1 44 548.82 'relative height' bmse001135 1 45 508.25 'relative height' bmse001135 1 46 1019.87 'relative height' bmse001135 1 47 760.57 'relative height' bmse001135 1 48 621.09 'relative height' bmse001135 1 49 539.91 'relative height' bmse001135 1 50 507.00 'relative height' bmse001135 1 51 582.03 'relative height' bmse001135 1 52 660.19 'relative height' bmse001135 1 53 590.12 'relative height' bmse001135 1 54 482.60 'relative height' bmse001135 1 55 247.66 'relative height' bmse001135 1 56 369.33 'relative height' bmse001135 1 57 494.09 'relative height' bmse001135 1 58 371.17 'relative height' bmse001135 1 59 339.64 'relative height' bmse001135 1 60 335.28 'relative height' bmse001135 1 61 411.57 'relative height' bmse001135 1 62 526.01 'relative height' bmse001135 1 63 379.12 'relative height' bmse001135 1 64 272.79 'relative height' bmse001135 1 65 209.70 'relative height' bmse001135 1 66 180.63 'relative height' bmse001135 1 67 569.05 'relative height' bmse001135 1 68 979.34 'relative height' bmse001135 1 69 607.68 'relative height' bmse001135 1 70 527.97 'relative height' bmse001135 1 71 493.07 'relative height' bmse001135 1 72 431.87 'relative height' bmse001135 1 73 631.28 'relative height' bmse001135 1 74 611.84 'relative height' bmse001135 1 75 333.12 'relative height' bmse001135 1 76 303.66 'relative height' bmse001135 1 77 148.61 'relative height' bmse001135 1 78 184.70 'relative height' bmse001135 1 79 328.32 'relative height' bmse001135 1 80 345.66 'relative height' bmse001135 1 81 238.37 'relative height' bmse001135 1 82 360.59 'relative height' bmse001135 1 83 388.85 'relative height' bmse001135 1 84 648.32 'relative height' bmse001135 1 85 622.08 'relative height' bmse001135 1 86 389.68 'relative height' bmse001135 1 87 302.15 'relative height' bmse001135 1 88 272.47 'relative height' bmse001135 1 89 282.14 'relative height' bmse001135 1 90 586.03 'relative height' bmse001135 1 91 591.15 'relative height' bmse001135 1 92 418.45 'relative height' bmse001135 1 93 429.21 'relative height' bmse001135 1 94 220.59 'relative height' bmse001135 1 95 205.38 'relative height' bmse001135 1 96 450.58 'relative height' bmse001135 1 97 462.12 'relative height' bmse001135 1 98 750.54 'relative height' bmse001135 1 99 718.49 'relative height' bmse001135 1 100 393.31 'relative height' bmse001135 1 101 357.59 'relative height' bmse001135 1 102 427.72 'relative height' bmse001135 1 103 415.85 'relative height' bmse001135 1 104 772.28 'relative height' bmse001135 1 105 684.16 'relative height' bmse001135 1 106 351.79 'relative height' bmse001135 1 107 295.61 'relative height' bmse001135 1 108 50.16 'relative height' bmse001135 1 109 92.75 'relative height' bmse001135 1 110 62.46 'relative height' bmse001135 1 111 11302.66 'relative height' bmse001135 1 112 58.85 'relative height' bmse001135 1 113 248.09 'relative height' bmse001135 1 114 270.66 'relative height' bmse001135 1 115 455.82 'relative height' bmse001135 1 116 444.91 'relative height' bmse001135 1 117 415.89 'relative height' bmse001135 1 118 402.36 'relative height' bmse001135 1 119 232.33 'relative height' bmse001135 1 120 229.99 'relative height' bmse001135 1 121 63.19 'relative height' bmse001135 1 122 417.59 'relative height' bmse001135 1 123 410.36 'relative height' bmse001135 1 124 492.19 'relative height' bmse001135 1 125 532.04 'relative height' bmse001135 1 126 495.63 'relative height' bmse001135 1 127 456.76 'relative height' bmse001135 1 128 401.45 'relative height' bmse001135 1 129 356.95 'relative height' bmse001135 1 130 11631.67 'relative height' bmse001135 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 6.7167 bmse001135 1 2 1 6.7130 bmse001135 1 3 1 6.7100 bmse001135 1 4 1 6.7063 bmse001135 1 5 1 5.7382 bmse001135 1 6 1 4.1297 bmse001135 1 7 1 4.1153 bmse001135 1 8 1 2.4760 bmse001135 1 9 1 2.4723 bmse001135 1 10 1 2.4659 bmse001135 1 11 1 2.4616 bmse001135 1 12 1 2.4560 bmse001135 1 13 1 2.4463 bmse001135 1 14 1 2.4428 bmse001135 1 15 1 2.4369 bmse001135 1 16 1 2.4325 bmse001135 1 17 1 2.4261 bmse001135 1 18 1 2.4220 bmse001135 1 19 1 2.4160 bmse001135 1 20 1 2.4111 bmse001135 1 21 1 2.4035 bmse001135 1 22 1 2.3933 bmse001135 1 23 1 2.3709 bmse001135 1 24 1 2.3646 bmse001135 1 25 1 2.3573 bmse001135 1 26 1 2.3519 bmse001135 1 27 1 2.3449 bmse001135 1 28 1 2.3368 bmse001135 1 29 1 2.3304 bmse001135 1 30 1 2.3241 bmse001135 1 31 1 2.3174 bmse001135 1 32 1 2.3109 bmse001135 1 33 1 2.3001 bmse001135 1 34 1 2.2952 bmse001135 1 35 1 2.2918 bmse001135 1 36 1 2.2867 bmse001135 1 37 1 2.2698 bmse001135 1 38 1 2.1780 bmse001135 1 39 1 2.1408 bmse001135 1 40 1 2.1094 bmse001135 1 41 1 2.1058 bmse001135 1 42 1 2.0853 bmse001135 1 43 1 2.0816 bmse001135 1 44 1 2.0754 bmse001135 1 45 1 2.0717 bmse001135 1 46 1 2.0509 bmse001135 1 47 1 2.0477 bmse001135 1 48 1 2.0442 bmse001135 1 49 1 2.0405 bmse001135 1 50 1 2.0343 bmse001135 1 51 1 2.0236 bmse001135 1 52 1 2.0173 bmse001135 1 53 1 2.0136 bmse001135 1 54 1 2.0073 bmse001135 1 55 1 1.9024 bmse001135 1 56 1 1.8958 bmse001135 1 57 1 1.8912 bmse001135 1 58 1 1.8853 bmse001135 1 59 1 1.8797 bmse001135 1 60 1 1.8774 bmse001135 1 61 1 1.8703 bmse001135 1 62 1 1.8658 bmse001135 1 63 1 1.8598 bmse001135 1 64 1 1.8547 bmse001135 1 65 1 1.8043 bmse001135 1 66 1 1.7973 bmse001135 1 67 1 1.7816 bmse001135 1 68 1 1.7702 bmse001135 1 69 1 1.7598 bmse001135 1 70 1 1.7530 bmse001135 1 71 1 1.7342 bmse001135 1 72 1 1.7243 bmse001135 1 73 1 1.7060 bmse001135 1 74 1 1.6964 bmse001135 1 75 1 1.6780 bmse001135 1 76 1 1.6684 bmse001135 1 77 1 1.6474 bmse001135 1 78 1 1.6421 bmse001135 1 79 1 1.6376 bmse001135 1 80 1 1.6325 bmse001135 1 81 1 1.6282 bmse001135 1 82 1 1.6198 bmse001135 1 83 1 1.6143 bmse001135 1 84 1 1.6098 bmse001135 1 85 1 1.6048 bmse001135 1 86 1 1.6005 bmse001135 1 87 1 1.5954 bmse001135 1 88 1 1.5811 bmse001135 1 89 1 1.5720 bmse001135 1 90 1 1.5560 bmse001135 1 91 1 1.5470 bmse001135 1 92 1 1.5307 bmse001135 1 93 1 1.5216 bmse001135 1 94 1 1.5032 bmse001135 1 95 1 1.4942 bmse001135 1 96 1 1.4556 bmse001135 1 97 1 1.4425 bmse001135 1 98 1 1.4322 bmse001135 1 99 1 1.4192 bmse001135 1 100 1 1.4089 bmse001135 1 101 1 1.3958 bmse001135 1 102 1 1.3659 bmse001135 1 103 1 1.3563 bmse001135 1 104 1 1.3404 bmse001135 1 105 1 1.3307 bmse001135 1 106 1 1.3149 bmse001135 1 107 1 1.3052 bmse001135 1 108 1 1.2763 bmse001135 1 109 1 1.2620 bmse001135 1 110 1 1.2478 bmse001135 1 111 1 1.2177 bmse001135 1 112 1 1.1945 bmse001135 1 113 1 1.1700 bmse001135 1 114 1 1.1614 bmse001135 1 115 1 1.1445 bmse001135 1 116 1 1.1369 bmse001135 1 117 1 1.1181 bmse001135 1 118 1 1.1100 bmse001135 1 119 1 1.0933 bmse001135 1 120 1 1.0846 bmse001135 1 121 1 1.0669 bmse001135 1 122 1 1.0338 bmse001135 1 123 1 1.0242 bmse001135 1 124 1 1.0125 bmse001135 1 125 1 1.0095 bmse001135 1 126 1 1.0030 bmse001135 1 127 1 1.0000 bmse001135 1 128 1 0.9883 bmse001135 1 129 1 0.9786 bmse001135 1 130 1 0.9426 bmse001135 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 bmse001135 _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 bmse001135 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 bmse001135 3 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001135 3 2 bmse001135 3 3 bmse001135 3 4 bmse001135 3 5 bmse001135 3 6 bmse001135 3 7 bmse001135 3 8 bmse001135 3 9 bmse001135 3 10 bmse001135 3 11 bmse001135 3 12 bmse001135 3 13 bmse001135 3 14 bmse001135 3 15 bmse001135 3 16 bmse001135 3 17 bmse001135 3 18 bmse001135 3 19 bmse001135 3 20 bmse001135 3 21 bmse001135 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 2.02 'relative height' bmse001135 3 2 1.35 'relative height' bmse001135 3 3 1.41 'relative height' bmse001135 3 4 3.01 'relative height' bmse001135 3 5 2.95 'relative height' bmse001135 3 6 4.35 'relative height' bmse001135 3 7 2.39 'relative height' bmse001135 3 8 3.31 'relative height' bmse001135 3 9 4.58 'relative height' bmse001135 3 10 1.99 'relative height' bmse001135 3 11 3.87 'relative height' bmse001135 3 12 4.50 'relative height' bmse001135 3 13 3.92 'relative height' bmse001135 3 14 4.99 'relative height' bmse001135 3 15 4.19 'relative height' bmse001135 3 16 4.38 'relative height' bmse001135 3 17 4.08 'relative height' bmse001135 3 18 4.30 'relative height' bmse001135 3 19 2.54 'relative height' bmse001135 3 20 3.90 'relative height' bmse001135 3 21 5.28 'relative height' bmse001135 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 1 199.6012 bmse001135 3 2 1 196.7673 bmse001135 3 3 1 171.0168 bmse001135 3 4 1 155.0575 bmse001135 3 5 1 144.2386 bmse001135 3 6 1 123.9617 bmse001135 3 7 1 55.6170 bmse001135 3 8 1 54.0244 bmse001135 3 9 1 46.0241 bmse001135 3 10 1 38.6977 bmse001135 3 11 1 35.5019 bmse001135 3 12 1 34.4038 bmse001135 3 13 1 33.9273 bmse001135 3 14 1 33.7896 bmse001135 3 15 1 32.6841 bmse001135 3 16 1 32.0914 bmse001135 3 17 1 31.7660 bmse001135 3 18 1 27.1268 bmse001135 3 19 1 20.6993 bmse001135 3 20 1 17.1690 bmse001135 3 21 1 15.7812 bmse001135 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 22 199.6012 1 20 1 1 1 BMET001135 C15 bmse001135 3 10 1 7 38.6977 1 5 1 1 1 BMET001135 C20 bmse001135 3 11 1 19 35.5019 1 17 1 1 1 BMET001135 C8 bmse001135 3 12 1 9 34.4038 1 7 1 1 1 BMET001135 C11 bmse001135 3 13 1 15 33.9273 1 13 1 1 1 BMET001135 C10 bmse001135 3 14 1 3 33.7896 1 1 1 1 1 BMET001135 C16 bmse001135 3 15 1 13 32.6841 1 11 1 1 1 BMET001135 C4 bmse001135 3 16 1 11 32.0914 1 9 1 1 1 BMET001135 C7 bmse001135 3 17 1 10 31.7660 1 8 1 1 1 BMET001135 C5 bmse001135 3 18 1 23 27.1268 1 21 1 1 1 BMET001135 C1 bmse001135 3 19 1 8 20.6993 1 6 1 1 1 BMET001135 C9 bmse001135 3 2 1 21 196.7673 1 19 1 1 1 BMET001135 C13 bmse001135 3 20 1 17 17.1690 1 15 1 1 1 BMET001135 C2 bmse001135 3 21 1 16 15.7812 1 14 1 1 1 BMET001135 C3 bmse001135 3 3 1 12 171.0168 1 10 1 1 1 BMET001135 C14 bmse001135 3 4 1 14 155.0575 1 12 1 1 1 BMET001135 C17 bmse001135 3 5 1 18 144.2386 1 16 1 1 1 BMET001135 C6 bmse001135 3 6 1 20 123.9617 1 18 1 1 1 BMET001135 C12 bmse001135 3 7 1 5 55.6170 1 3 1 1 1 BMET001135 C18 bmse001135 3 8 1 4 54.0244 1 2 1 1 1 BMET001135 C19 bmse001135 3 9 1 6 46.0241 1 4 1 1 1 BMET001135 C21 bmse001135 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 bmse001135 _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 bmse001135 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 bmse001135 4 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001135 4 2 bmse001135 4 3 bmse001135 4 4 bmse001135 4 5 bmse001135 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 8.98 'relative height' bmse001135 4 2 15.00 'relative height' bmse001135 4 3 13.68 'relative height' bmse001135 4 4 9.88 'relative height' bmse001135 4 5 6.21 'relative height' bmse001135 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 1 144.2302 bmse001135 4 2 1 123.9523 bmse001135 4 3 1 55.6115 bmse001135 4 4 1 54.0213 bmse001135 4 5 1 33.7822 bmse001135 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 bmse001135 _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 bmse001135 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 bmse001135 5 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001135 5 2 bmse001135 5 3 bmse001135 5 4 bmse001135 5 5 bmse001135 5 6 bmse001135 5 7 bmse001135 5 8 bmse001135 5 9 bmse001135 5 10 bmse001135 5 11 bmse001135 5 12 bmse001135 5 13 bmse001135 5 14 bmse001135 5 15 bmse001135 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 7.59 'relative height' bmse001135 5 2 13.27 'relative height' bmse001135 5 3 11.91 'relative height' bmse001135 5 4 8.41 'relative height' bmse001135 5 5 -15.00 'relative height' bmse001135 5 6 -14.85 'relative height' bmse001135 5 7 -8.15 'relative height' bmse001135 5 8 5.66 'relative height' bmse001135 5 9 -8.60 'relative height' bmse001135 5 10 -10.12 'relative height' bmse001135 5 11 -14.12 'relative height' bmse001135 5 12 6.21 'relative height' bmse001135 5 13 -12.60 'relative height' bmse001135 5 14 9.63 'relative height' bmse001135 5 15 11.18 'relative height' bmse001135 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 1 144.2430 bmse001135 5 2 1 123.9648 bmse001135 5 3 1 55.6239 bmse001135 5 4 1 54.0338 bmse001135 5 5 1 35.5051 bmse001135 5 6 1 34.4067 bmse001135 5 7 1 33.9348 bmse001135 5 8 1 33.7944 bmse001135 5 9 1 32.6885 bmse001135 5 10 1 32.0948 bmse001135 5 11 1 31.7690 bmse001135 5 12 1 27.1322 bmse001135 5 13 1 20.7052 bmse001135 5 14 1 17.1782 bmse001135 5 15 1 15.7843 bmse001135 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 bmse001135 _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 bmse001135 6 2 H 1 'Full H' 12.99 ppm bmse001135 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 bmse001135 6 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001135 6 2 bmse001135 6 3 bmse001135 6 4 bmse001135 6 5 bmse001135 6 6 bmse001135 6 7 bmse001135 6 8 bmse001135 6 9 bmse001135 6 10 bmse001135 6 11 bmse001135 6 12 bmse001135 6 13 bmse001135 6 14 bmse001135 6 15 bmse001135 6 16 bmse001135 6 17 bmse001135 6 18 bmse001135 6 19 bmse001135 6 20 bmse001135 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 111440.11 'absolute height' bmse001135 6 2 148650.60 'absolute height' bmse001135 6 3 84639.13 'absolute height' bmse001135 6 4 118364.11 'absolute height' bmse001135 6 5 104814.38 'absolute height' bmse001135 6 6 135259.93 'absolute height' bmse001135 6 7 92120.65 'absolute height' bmse001135 6 8 88804.70 'absolute height' bmse001135 6 9 74781.18 'absolute height' bmse001135 6 10 116221.45 'absolute height' bmse001135 6 11 96622.68 'absolute height' bmse001135 6 12 142156.39 'absolute height' bmse001135 6 13 98174.17 'absolute height' bmse001135 6 14 140902.19 'absolute height' bmse001135 6 15 114570.97 'absolute height' bmse001135 6 16 413275.66 'absolute height' bmse001135 6 17 57861.50 'absolute height' bmse001135 6 18 109024.40 'absolute height' bmse001135 6 19 523853.51 'absolute height' bmse001135 6 20 505822.22 'absolute height' bmse001135 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 1 144.0545 bmse001135 6 1 2 6.7090 bmse001135 6 2 1 123.9809 bmse001135 6 2 2 5.7349 bmse001135 6 3 1 55.4258 bmse001135 6 3 2 1.4228 bmse001135 6 4 1 53.9664 bmse001135 6 4 2 1.0019 bmse001135 6 5 1 35.4750 bmse001135 6 5 2 1.6945 bmse001135 6 6 1 35.4529 bmse001135 6 6 2 2.0242 bmse001135 6 7 1 33.5974 bmse001135 6 7 2 1.7639 bmse001135 6 8 1 34.2159 bmse001135 6 8 2 1.3331 bmse001135 6 9 1 31.7640 bmse001135 6 9 2 1.1249 bmse001135 6 10 1 31.7640 bmse001135 6 10 2 1.8709 bmse001135 6 11 1 31.9849 bmse001135 6 11 2 2.0734 bmse001135 6 12 1 32.5813 bmse001135 6 12 2 2.3076 bmse001135 6 13 1 32.5592 bmse001135 6 13 2 2.4175 bmse001135 6 14 1 34.2159 bmse001135 6 14 2 2.4233 bmse001135 6 15 1 33.8404 bmse001135 6 15 2 2.3539 bmse001135 6 16 1 27.1695 bmse001135 6 16 2 2.2671 bmse001135 6 17 1 20.5027 bmse001135 6 17 2 1.5220 bmse001135 6 18 1 20.5808 bmse001135 6 18 2 1.6001 bmse001135 6 19 1 17.1832 bmse001135 6 19 2 1.2063 bmse001135 6 20 1 15.6211 bmse001135 6 20 2 0.9375 bmse001135 6 stop_ save_