######################### # Spectral peak lists # ######################### save_spectral_peak_list_1 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_1 _Spectral_peak_list.Entry_ID 30747 _Spectral_peak_list.ID 1 _Spectral_peak_list.Name . _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.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1 _Spectral_peak_list.Experiment_ID 2 _Spectral_peak_list.Experiment_name '2D 1H-1H NOESY' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; # Number of dimensions 2 #INAME 1 1H #INAME 2 1H 2 4.096 8.119 1 U 1.933e+05 0.00e+00 e 0 4 2 0 3 3.842 8.119 1 U 1.968e+05 0.00e+00 e 0 5 2 0 4 4.506 8.319 1 U 2.896e+03 0.00e+00 e 0 88 86 0 5 3.304 8.319 3 U 0.000e+00 0.00e+00 - 0 90 86 0 6 2.969 8.319 3 U 0.000e+00 0.00e+00 - 0 91 86 0 7 4.413 7.288 1 U 1.209e+05 0.00e+00 e 0 111 109 0 8 1.696 7.288 1 U 1.598e+04 0.00e+00 e 0 113 109 0 9 1.611 7.288 1 U 7.282e+04 0.00e+00 e 0 114 109 0 10 1.283 7.288 1 U 4.772e+04 0.00e+00 e 0 117 109 0 11 0.846 7.288 1 U 2.190e+04 0.00e+00 e 0 128 109 0 12 1.969 7.605 1 U 1.176e+05 0.00e+00 e 0 54 50 0 13 0.771 7.605 1 U 3.346e+04 0.00e+00 e 0 55 50 0 14 0.697 7.605 1 U 1.643e+04 0.00e+00 e 0 56 50 0 15 4.092 7.605 1 U 1.375e+05 0.00e+00 e 0 52 50 0 16 3.706 8.247 1 U 6.585e+04 0.00e+00 e 0 24 22 0 17 2.006 8.247 1 U 8.188e+04 0.00e+00 e 0 26 22 0 18 1.003 8.247 1 U 2.730e+04 0.00e+00 e 0 27 22 0 19 0.932 8.247 3 U 0.000e+00 0.00e+00 - 0 28 22 0 20 4.219 7.858 1 U 1.364e+05 0.00e+00 e 0 42 40 0 21 1.382 7.858 1 U 2.288e+04 0.00e+00 e 0 43 40 0 22 4.522 7.535 1 U 3.095e+04 0.00e+00 e 0 13 9 0 23 1.060 7.535 1 U 4.629e+04 0.00e+00 e 0 14 9 0 24 3.842 7.535 1 U 4.394e+04 0.00e+00 e 0 5 9 0 25 4.096 7.535 1 U 4.115e+04 0.00e+00 e 0 4 9 0 26 4.168 7.535 4 U 3.520e+04 0.00e+00 e 0 70 9 0 27 4.522 8.247 3 U 1.875e+05 0.00e+00 e 0 13 22 0 28 4.506 7.288 1 U 4.236e+04 0.00e+00 e 0 88 109 0 29 3.304 7.288 1 U 7.304e+03 0.00e+00 e 0 90 109 0 30 2.969 7.288 1 U 1.243e+04 0.00e+00 e 0 91 109 0 31 1.969 7.288 1 U 1.507e+04 0.00e+00 e 0 54 109 0 32 4.219 7.605 1 U 4.265e+04 0.00e+00 e 0 42 50 0 33 1.382 7.605 1 U 4.613e+04 0.00e+00 e 0 43 50 0 34 4.168 8.831 3 U 0.000e+00 0.00e+00 - 0 70 68 0 35 2.399 8.831 3 U 0.000e+00 0.00e+00 - 0 76 68 0 36 2.315 8.831 3 U 0.000e+00 0.00e+00 - 0 77 68 0 37 2.061 8.831 3 U 0.000e+00 0.00e+00 - 0 74 68 0 38 0.697 7.288 1 U 1.958e+04 0.00e+00 e 0 56 109 0 39 1.003 7.858 1 U 1.226e+04 0.00e+00 e 0 27 40 0 40 1.060 7.858 1 U 6.773e+03 0.00e+00 e 0 14 40 0 41 1.060 8.247 1 U 2.256e+04 0.00e+00 e 0 14 22 0 42 1.382 8.247 1 U 8.279e+03 0.00e+00 e 0 43 22 0 43 0.846 8.119 1 U 1.251e+04 0.00e+00 e 0 128 2 0 44 0.697 8.119 1 U 4.523e+03 0.00e+00 e 0 56 2 0 45 4.413 8.119 1 U 4.520e+04 0.00e+00 e 0 111 2 0 46 0.771 7.858 1 U 7.565e+03 0.00e+00 e 0 55 40 0 47 2.006 7.858 1 U 6.454e+04 0.00e+00 e 0 26 40 0 48 3.706 7.858 1 U 1.798e+04 0.00e+00 e 0 24 40 0 49 4.522 7.858 3 U 4.886e+04 0.00e+00 e 0 13 40 0 51 4.506 8.119 2 U 1.557e+04 0.00e+00 e 0 88 2 0 52 4.718 7.535 1 U 3.036e+04 0.00e+00 e 0 11 9 0 53 4.092 8.831 1 U 3.455e+03 0.00e+00 e 0 52 68 0 54 4.522 7.605 3 U 2.544e+04 0.00e+00 e 0 13 50 0 55 1.969 7.535 1 U 1.034e+04 0.00e+00 e 0 54 9 0 56 1.611 7.535 1 U 1.342e+04 0.00e+00 e 0 114 9 0 57 1.696 7.535 1 U 4.381e+03 0.00e+00 e 0 113 9 0 58 1.611 8.119 1 U 5.290e+03 0.00e+00 e 0 114 2 0 59 1.696 8.119 1 U 1.388e+03 0.00e+00 e 0 113 2 0 60 1.060 8.119 1 U 5.524e+03 0.00e+00 e 0 14 2 0 61 1.060 7.605 1 U 1.193e+04 0.00e+00 e 0 14 50 0 62 0.846 7.225 1 U 7.462e+04 0.00e+00 e 0 128 93 0 63 0.771 7.225 1 U 7.346e+03 0.00e+00 e 0 55 93 0 64 0.697 7.225 1 U 2.064e+04 0.00e+00 e 0 56 93 0 65 0.846 7.306 1 U 3.971e+04 0.00e+00 e 0 128 102 0 66 0.771 7.306 1 U 4.314e+03 0.00e+00 e 0 55 102 0 67 0.697 7.306 1 U 7.321e+03 0.00e+00 e 0 56 102 0 68 0.846 7.351 1 U 6.522e+04 0.00e+00 e 0 128 94 0 69 0.697 7.351 1 U 2.069e+04 0.00e+00 e 0 56 94 0 70 3.304 7.351 3 U 0.000e+00 0.00e+00 - 0 90 94 0 71 2.969 7.351 3 U 0.000e+00 0.00e+00 - 0 91 94 0 72 2.969 7.225 1 U 0.000e+00 0.00e+00 e 0 91 93 0 73 3.304 7.225 1 U 0.000e+00 0.00e+00 e 0 90 93 0 74 4.506 7.225 1 U 0.000e+00 0.00e+00 e 0 88 93 0 76 0.846 7.535 1 U 6.920e+03 0.00e+00 e 0 128 9 0 77 0.697 7.535 1 U 2.193e+03 0.00e+00 e 0 56 9 0 79 3.304 7.288 3 U 0.000e+00 0.00e+00 - 0 90 109 0 80 2.969 7.288 2 U 3.077e+03 0.00e+00 e 0 91 109 0 81 0.771 7.351 1 U 1.691e+04 0.00e+00 e 0 55 94 0 82 4.096 3.842 1 U 1.750e+06 0.00e+00 e 0 4 5 0 83 4.718 4.522 3 U 0.000e+00 0.00e+00 - 0 11 13 0 84 4.718 1.060 1 U 4.149e+04 0.00e+00 e 0 11 14 0 85 4.522 1.060 1 U 1.754e+05 0.00e+00 e 0 13 14 0 86 3.706 2.006 1 U 1.154e+05 0.00e+00 e 0 24 26 0 87 3.706 1.003 1 U 4.207e+04 0.00e+00 e 0 24 27 0 88 3.706 0.932 1 U 3.993e+04 0.00e+00 e 0 24 28 0 89 2.006 1.003 1 U 6.068e+04 0.00e+00 e 0 26 27 0 90 2.006 0.932 1 U 6.775e+05 0.00e+00 e 0 26 28 0 91 1.003 0.932 3 U 0.000e+00 0.00e+00 - 0 27 28 0 92 4.219 1.382 1 U 7.298e+05 0.00e+00 e 0 42 43 0 93 4.092 1.969 1 U 0.000e+00 0.00e+00 e 0 52 54 0 94 4.092 0.771 1 U 4.433e+04 0.00e+00 e 0 52 55 0 95 4.092 0.697 1 U 1.553e+05 0.00e+00 e 0 52 56 0 96 1.969 0.771 1 U 1.309e+05 0.00e+00 e 0 54 55 0 97 1.969 0.697 1 U 3.745e+05 0.00e+00 e 0 54 56 0 98 0.771 0.697 3 U 0.000e+00 0.00e+00 - 0 55 56 0 99 4.168 2.399 3 U 0.000e+00 0.00e+00 - 0 70 76 0 100 4.168 2.315 3 U 0.000e+00 0.00e+00 - 0 70 77 0 101 4.168 2.061 1 U 2.570e+04 0.00e+00 e 0 70 74 0 102 2.399 2.315 1 U 5.795e+06 0.00e+00 e 0 76 77 0 103 2.399 2.061 3 U 0.000e+00 0.00e+00 - 0 76 74 0 104 2.315 2.061 1 U 0.000e+00 0.00e+00 e 0 77 74 0 105 4.506 3.304 3 U 5.829e+04 0.00e+00 e 0 88 90 0 106 4.506 2.969 3 U 1.043e+05 0.00e+00 e 0 88 91 0 107 3.304 2.969 3 U 3.703e+05 0.00e+00 e 0 90 91 0 108 4.413 1.696 1 U 1.207e+05 0.00e+00 e 0 111 113 0 109 4.413 1.611 1 U 2.389e+05 0.00e+00 e 0 111 114 0 110 4.413 1.283 1 U 1.978e+04 0.00e+00 e 0 111 117 0 111 4.413 0.846 1 U 1.525e+05 0.00e+00 e 0 111 128 0 112 1.611 1.696 1 U 5.815e+06 0.00e+00 e 0 114 113 0 113 1.696 1.283 1 U 3.924e+04 0.00e+00 e 0 113 117 0 114 1.696 0.846 1 U 0.000e+00 0.00e+00 e 0 113 128 0 115 1.611 1.283 3 U 3.443e+05 0.00e+00 e 0 114 117 0 116 1.611 0.846 1 U 1.791e+05 0.00e+00 e 0 114 128 0 117 1.283 0.846 1 U 1.952e+06 0.00e+00 e 0 117 128 0 118 7.535 8.119 1 U 3.923e+04 0.00e+00 e 0 9 2 0 119 7.288 8.119 1 U 9.822e+04 0.00e+00 e 0 109 2 0 120 8.119 7.535 1 U 3.770e+04 0.00e+00 e 0 2 9 0 121 7.605 7.858 1 U 9.877e+04 0.00e+00 e 0 50 40 0 124 7.858 8.247 1 U 3.065e+04 0.00e+00 e 0 40 22 0 125 5.159 7.858 1 U 8.677e+04 0.00e+00 e 0 15 40 0 126 5.159 8.245 1 U 1.032e+04 0.00e+00 e 0 15 22 0 127 5.159 7.605 1 U 5.734e+03 0.00e+00 e 0 15 50 0 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 H . . 11.9967 ppm . . . 4.769 . . 30747 1 2 . . H 1 H . . 11.9967 ppm . . . 4.769 . . 30747 1 stop_ save_