######################### # 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 31064 _Spectral_peak_list.ID 1 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 5 _Spectral_peak_list.Sample_label $sample_5 _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 7 _Spectral_peak_list.Experiment_name '3D 1H-15N NOESY' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 3 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID . _Spectral_peak_list.Assigned_chem_shift_list_label . _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; # Number of dimensions 3 #FORMAT xeasy3D #INAME 1 HN #INAME 2 H #INAME 3 N #SPECTRUM N15NOESY HN H N 3000 8.177 1.302 113.299 3 U 4.360000E+02 0.000000E+00 - 0 0 0 0 3001 8.177 2.019 113.299 3 U 2.430000E+02 0.000000E+00 - 0 0 0 0 3002 8.177 2.305 113.299 3 U 2.380000E+02 0.000000E+00 - 0 0 0 0 3003 8.177 3.202 113.299 3 U 1.640000E+02 0.000000E+00 - 0 0 0 0 3004 8.177 4.355 113.299 3 U 4.780000E+02 0.000000E+00 - 0 0 0 0 3005 8.335 7.419 109.679 3 U 2.100000E+02 0.000000E+00 - 0 0 0 0 3006 8.335 4.361 109.679 3 U 1.020000E+03 0.000000E+00 - 0 0 0 0 3007 8.335 3.757 109.679 3 U 2.750000E+02 0.000000E+00 - 0 0 0 0 3009 8.335 1.302 109.679 3 U 3.530000E+02 0.000000E+00 - 0 0 0 0 3010 8.335 0.910 109.679 3 U 4.100000E+02 0.000000E+00 - 0 0 0 0 3011 8.335 0.859 109.679 4 U 4.060000E+02 0.000000E+00 - 0 0 0 0 3012 7.419 7.764 119.304 3 U 1.650000E+02 0.000000E+00 - 0 0 0 0 3013 7.419 8.335 119.304 3 U 1.770000E+02 0.000000E+00 - 0 0 0 0 3014 7.419 3.757 119.304 3 U 3.390000E+02 0.000000E+00 - 0 0 0 0 3016 7.419 1.302 119.304 3 U 2.540000E+02 0.000000E+00 - 0 0 0 0 3017 7.419 0.910 119.304 3 U 8.960000E+02 0.000000E+00 - 0 0 0 0 3018 7.419 0.859 119.304 3 U 8.720000E+02 0.000000E+00 - 0 0 0 0 3019 8.182 0.810 120.099 3 U 8.660000E+02 0.000000E+00 - 0 0 0 0 3020 8.182 2.201 120.099 3 U 1.958000E+03 0.000000E+00 - 0 0 0 0 3022 8.182 7.764 120.099 3 U 4.110000E+02 0.000000E+00 - 0 0 0 0 3023 7.764 2.640 119.695 3 U 1.052000E+03 0.000000E+00 - 0 0 0 0 3024 7.764 4.245 119.695 3 U 1.761000E+03 0.000000E+00 - 0 0 0 0 3025 7.764 7.419 119.695 3 U 5.440000E+02 0.000000E+00 - 0 0 0 0 3026 7.764 8.050 119.695 3 U 1.095000E+03 0.000000E+00 - 0 0 0 0 3027 7.764 8.182 119.695 3 U 9.560000E+02 0.000000E+00 - 0 0 0 0 3028 8.050 2.640 114.072 3 U 5.280000E+02 0.000000E+00 - 0 0 0 0 3029 8.050 3.912 114.072 3 U 1.096000E+03 0.000000E+00 - 0 0 0 0 3030 8.050 4.245 114.072 3 U 1.012000E+03 0.000000E+00 - 0 0 0 0 3031 8.050 7.764 114.072 3 U 4.650000E+02 0.000000E+00 - 0 0 0 0 3032 8.050 8.182 114.072 3 U 5.040000E+02 0.000000E+00 - 0 0 0 0 3034 7.484 8.654 124.086 3 U 1.700000E+02 0.000000E+00 - 0 0 0 0 3035 7.484 8.050 124.086 3 U 1.570000E+02 0.000000E+00 - 0 0 0 0 3036 7.484 4.042 124.086 3 U 5.800000E+02 0.000000E+00 - 0 0 0 0 3037 7.484 1.979 124.086 3 U 7.210000E+02 0.000000E+00 - 0 0 0 0 3040 8.654 0.808 117.834 3 U 1.083000E+03 0.000000E+00 - 0 0 0 0 3042 8.654 1.752 117.834 3 U 6.500000E+02 0.000000E+00 - 0 0 0 0 3043 8.654 1.979 117.834 3 U 1.048000E+03 0.000000E+00 - 0 0 0 0 3044 8.654 4.042 117.834 3 U 3.650000E+02 0.000000E+00 - 0 0 0 0 3045 8.654 4.254 117.834 3 U 4.260000E+02 0.000000E+00 - 0 0 0 0 3046 8.654 7.484 117.834 3 U 1.640000E+02 0.000000E+00 - 0 0 0 0 3047 8.654 8.056 117.834 3 U 2.530000E+02 0.000000E+00 - 0 0 0 0 3048 8.056 8.654 120.961 3 U 3.560000E+02 0.000000E+00 - 0 0 0 0 3049 8.056 7.519 120.961 3 U 6.280000E+02 0.000000E+00 - 0 0 0 0 3050 8.056 4.071 120.961 3 U 1.039000E+03 0.000000E+00 - 0 0 0 0 3051 8.056 2.404 120.961 3 U 4.490000E+02 0.000000E+00 - 0 0 0 0 3052 8.056 2.361 120.961 3 U 6.220000E+02 0.000000E+00 - 0 0 0 0 3053 8.056 2.158 120.961 3 U 2.029000E+03 0.000000E+00 - 0 0 0 0 3054 8.056 1.752 120.961 3 U 2.310000E+02 0.000000E+00 - 0 0 0 0 3055 8.056 1.375 120.961 3 U 4.590000E+02 0.000000E+00 - 0 0 0 0 3056 8.056 0.808 120.961 3 U 5.050000E+02 0.000000E+00 - 0 0 0 0 3057 7.519 1.346 122.496 3 U 1.495000E+03 0.000000E+00 - 0 0 0 0 3058 7.519 4.231 122.496 3 U 1.418000E+03 0.000000E+00 - 0 0 0 0 3059 7.519 8.056 122.496 3 U 1.005000E+03 0.000000E+00 - 0 0 0 0 3060 7.519 8.110 122.496 3 U 9.670000E+02 0.000000E+00 - 0 0 0 0 3061 8.110 0.527 121.042 3 U 4.690000E+02 0.000000E+00 - 0 0 0 0 3063 8.110 1.346 121.042 3 U 7.100000E+02 0.000000E+00 - 0 0 0 0 3064 8.110 1.449 121.042 3 U 8.830000E+02 0.000000E+00 - 0 0 0 0 3065 8.110 2.091 121.042 3 U 1.032000E+03 0.000000E+00 - 0 0 0 0 3067 8.110 4.231 121.042 3 U 2.660000E+02 0.000000E+00 - 0 0 0 0 3068 8.110 4.353 121.042 3 U 1.830000E+02 0.000000E+00 - 0 0 0 0 3069 8.110 7.519 121.042 3 U 4.180000E+02 0.000000E+00 - 0 0 0 0 3070 8.110 7.718 121.042 3 U 3.170000E+02 0.000000E+00 - 0 0 0 0 3071 7.718 0.527 118.350 3 U 4.390000E+02 0.000000E+00 - 0 0 0 0 3072 7.718 1.449 118.350 3 U 3.040000E+02 0.000000E+00 - 0 0 0 0 3073 7.718 2.091 118.350 3 U 1.354000E+03 0.000000E+00 - 0 0 0 0 3074 7.718 2.114 118.350 3 U 1.503000E+03 0.000000E+00 - 0 0 0 0 3075 7.718 2.274 118.350 3 U 1.111000E+03 0.000000E+00 - 0 0 0 0 3076 7.718 3.871 118.350 3 U 4.510000E+02 0.000000E+00 - 0 0 0 0 3077 7.718 4.071 118.350 3 U 5.830000E+02 0.000000E+00 - 0 0 0 0 3078 7.718 4.104 118.350 3 U 5.630000E+02 0.000000E+00 - 0 0 0 0 3079 7.718 7.405 118.350 3 U 2.680000E+02 0.000000E+00 - 0 0 0 0 3080 7.718 8.110 118.350 3 U 6.370000E+02 0.000000E+00 - 0 0 0 0 3081 7.718 8.310 118.350 3 U 1.710000E+02 0.000000E+00 - 0 0 0 0 3082 8.310 7.718 111.469 3 U 3.180000E+02 0.000000E+00 - 0 0 0 0 3083 8.310 7.405 111.469 3 U 3.450000E+02 0.000000E+00 - 0 0 0 0 3084 8.310 4.353 111.469 3 U 4.690000E+02 0.000000E+00 - 0 0 0 0 3085 8.310 4.104 111.469 3 U 5.070000E+02 0.000000E+00 - 0 0 0 0 3086 8.310 3.871 111.469 3 U 3.760000E+02 0.000000E+00 - 0 0 0 0 3087 8.310 3.564 111.469 3 U 2.130000E+02 0.000000E+00 - 0 0 0 0 3088 8.310 2.274 111.469 3 U 5.670000E+02 0.000000E+00 - 0 0 0 0 3089 8.310 2.114 111.469 3 U 4.660000E+02 0.000000E+00 - 0 0 0 0 3090 7.405 1.360 109.540 3 U 2.840000E+02 0.000000E+00 - 0 0 0 0 3091 7.405 3.564 109.540 3 U 2.010000E+02 0.000000E+00 - 0 0 0 0 3092 7.405 3.871 109.540 3 U 2.970000E+02 0.000000E+00 - 0 0 0 0 3093 7.405 4.104 109.540 3 U 1.840000E+02 0.000000E+00 - 0 0 0 0 3094 7.405 4.353 109.540 3 U 5.250000E+02 0.000000E+00 - 0 0 0 0 3095 7.405 7.718 109.540 3 U 2.110000E+02 0.000000E+00 - 0 0 0 0 3096 7.405 8.310 109.540 3 U 4.520000E+02 0.000000E+00 - 0 0 0 0 3097 7.405 8.406 109.540 3 U 3.850000E+02 0.000000E+00 - 0 0 0 0 3098 8.406 1.360 126.747 3 U 8.650000E+02 0.000000E+00 - 0 0 0 0 3099 8.406 3.564 126.747 3 U 2.200000E+02 0.000000E+00 - 0 0 0 0 3100 8.406 3.970 126.747 3 U 6.010000E+02 0.000000E+00 - 0 0 0 0 3101 8.406 4.353 126.747 3 U 3.200000E+02 0.000000E+00 - 0 0 0 0 3102 8.406 7.405 126.747 3 U 4.550000E+02 0.000000E+00 - 0 0 0 0 3103 8.406 7.599 126.747 3 U 3.330000E+02 0.000000E+00 - 0 0 0 0 3104 7.599 0.592 115.529 3 U 1.075000E+03 0.000000E+00 - 0 0 0 0 3105 7.599 1.360 115.529 3 U 1.060000E+03 0.000000E+00 - 0 0 0 0 3106 7.599 3.564 115.529 3 U 2.390000E+02 0.000000E+00 - 0 0 0 0 3107 7.599 3.839 115.529 3 U 5.920000E+02 0.000000E+00 - 0 0 0 0 3108 7.599 3.970 115.529 3 U 5.420000E+02 0.000000E+00 - 0 0 0 0 3109 7.599 4.353 115.529 3 U 1.960000E+02 0.000000E+00 - 0 0 0 0 3110 7.599 7.201 115.529 3 U 6.440000E+02 0.000000E+00 - 0 0 0 0 3111 7.599 8.406 115.529 3 U 3.970000E+02 0.000000E+00 - 0 0 0 0 3112 7.201 0.592 113.090 3 U 3.140000E+02 0.000000E+00 - 0 0 0 0 3114 7.201 3.550 113.090 3 U 3.760000E+02 0.000000E+00 - 0 0 0 0 3115 7.201 3.839 113.090 3 U 2.030000E+02 0.000000E+00 - 0 0 0 0 3116 7.201 7.393 113.090 3 U 4.680000E+02 0.000000E+00 - 0 0 0 0 3117 7.201 7.599 113.090 3 U 3.760000E+02 0.000000E+00 - 0 0 0 0 3118 7.393 1.640 119.829 3 U 9.880000E+02 0.000000E+00 - 0 0 0 0 3119 7.393 1.911 119.829 3 U 5.950000E+02 0.000000E+00 - 0 0 0 0 3120 7.393 3.166 119.829 3 U 1.220000E+02 0.000000E+00 - 0 0 0 0 3121 7.393 4.341 119.829 3 U 4.910000E+02 0.000000E+00 - 0 0 0 0 3122 7.393 7.201 119.829 3 U 1.195000E+03 0.000000E+00 - 0 0 0 0 3123 8.068 1.607 121.742 3 U 5.170000E+02 0.000000E+00 - 0 0 0 0 3124 8.068 1.760 121.742 3 U 5.870000E+02 0.000000E+00 - 0 0 0 0 3125 8.068 1.840 121.742 3 U 3.840000E+02 0.000000E+00 - 0 0 0 0 3126 8.068 4.283 121.742 3 U 5.670000E+02 0.000000E+00 - 0 0 0 0 3127 8.068 4.341 121.742 3 U 5.820000E+02 0.000000E+00 - 0 0 0 0 3128 8.422 8.327 122.227 3 U 5.700000E+02 0.000000E+00 - 0 0 0 0 3129 8.308 1.760 121.850 3 U 1.520000E+02 0.000000E+00 - 0 0 0 0 3130 8.308 1.839 121.850 3 U 2.010000E+02 0.000000E+00 - 0 0 0 0 3131 8.308 3.179 121.850 3 U 2.000000E+02 0.000000E+00 - 0 0 0 0 3132 8.327 8.422 109.957 4 U 5.670000E+02 0.000000E+00 - 0 0 0 0 3133 8.350 1.976 121.634 3 U 3.150000E+02 0.000000E+00 - 0 0 0 0 3134 8.350 2.097 121.634 3 U 2.930000E+02 0.000000E+00 - 0 0 0 0 3008 8.335 2.310 109.679 3 U 2.310000E+02 0.000000E+00 - 0 0 0 0 3015 7.419 1.760 119.304 3 U 1.043000E+03 0.000000E+00 - 0 0 0 0 3021 8.182 4.245 120.099 4 U 6.350000E+02 0.000000E+00 - 0 0 0 0 3033 8.050 1.430 114.072 4 U 3.380000E+02 0.000000E+00 - 0 0 0 0 3038 7.484 1.324 124.086 3 U 2.890000E+02 0.000000E+00 - 0 0 0 0 3039 7.484 0.822 124.086 3 U 8.250000E+02 0.000000E+00 - 0 0 0 0 3041 8.654 1.375 117.834 3 U 5.630000E+02 0.000000E+00 - 0 0 0 0 3135 8.182 2.931 120.099 4 U 4.300000E+02 0.000000E+00 - 0 0 0 0 3136 8.182 3.300 120.099 3 U 3.620000E+02 0.000000E+00 - 0 0 0 0 3137 7.419 5.011 119.304 4 U 3.630000E+02 0.000000E+00 - 0 0 0 0 3138 7.201 3.970 113.090 3 U 2.980000E+02 0.000000E+00 - 0 0 0 0 3139 7.201 1.527 113.090 4 U 3.570000E+02 0.000000E+00 - 0 0 0 0 3140 7.484 1.310 124.086 3 U 2.890000E+02 0.000000E+00 - 0 0 0 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 . 'not observed' 14.0261 ppm . . . 4.701 . . 31064 1 2 . . N 15 N . folded 28 ppm . . . 117 . . 31064 1 3 . . H 1 H . 'not observed' 14.0261 ppm . . . 4.701 . . 31064 1 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peak_list_2 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_2 _Spectral_peak_list.Entry_ID 31064 _Spectral_peak_list.ID 2 _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 9 _Spectral_peak_list.Experiment_name '3D 1H-15N NOESY' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 3 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID . _Spectral_peak_list.Assigned_chem_shift_list_label . _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; # Number of dimensions 3 #FORMAT xeasy3D #INAME 1 HN #INAME 2 H #INAME 3 N #SPECTRUM N15NOESY HN H N 2 7.617 1.939 121.713 4 U 6.170000E+02 0.000000E+00 - 0 0 0 0 101 8.521 2.049 120.388 4 U 1.102000E+03 0.000000E+00 - 0 0 0 0 112 7.514 1.824 122.778 4 U 5.500000E+02 0.000000E+00 - 0 0 0 0 123 8.760 3.539 120.613 4 U 7.790000E+02 0.000000E+00 - 0 0 0 0 146 7.517 2.079 111.635 4 U 7.040000E+02 0.000000E+00 - 0 0 0 0 156 8.170 4.186 120.170 4 U 7.640000E+02 0.000000E+00 - 0 0 0 0 202 9.055 2.068 120.978 4 U 9.180000E+02 0.000000E+00 - 0 0 0 0 208 7.514 2.042 122.778 4 U 9.710000E+02 0.000000E+00 - 0 0 0 0 212 8.426 0.852 118.127 3 U 9.860000E+02 0.000000E+00 - 0 0 0 0 252 8.559 2.694 117.728 3 U 3.460000E+02 0.000000E+00 - 0 0 0 0 259 8.110 0.854 118.828 4 U 1.309000E+03 0.000000E+00 - 0 0 0 0 321 8.139 4.592 123.510 4 U 1.264000E+03 0.000000E+00 - 0 0 0 0 345 8.957 7.005 125.153 4 U 1.840000E+02 0.000000E+00 - 0 0 0 0 371 7.595 2.614 119.471 4 U 5.040000E+02 0.000000E+00 - 0 0 0 0 373 7.595 2.140 119.471 4 U 6.210000E+02 0.000000E+00 - 0 0 0 0 380 8.356 4.319 117.842 4 U 3.470000E+02 0.000000E+00 - 0 0 0 0 455 8.634 0.852 118.289 4 U 9.390000E+02 0.000000E+00 - 0 0 0 0 464 7.523 4.049 121.934 4 U 6.430000E+02 0.000000E+00 - 0 0 0 0 486 7.523 8.364 121.934 4 U 2.670000E+02 0.000000E+00 - 0 0 0 0 491 8.139 0.832 123.510 4 U 4.810000E+02 0.000000E+00 - 0 0 0 0 503 8.846 0.810 120.230 4 U 1.061000E+03 0.000000E+00 - 0 0 0 0 517 8.062 0.810 110.670 4 U 4.920000E+02 0.000000E+00 - 0 0 0 0 537 7.961 1.723 118.249 4 U 1.044000E+03 0.000000E+00 - 0 0 0 0 594 7.312 5.071 117.154 4 U 3.420000E+02 0.000000E+00 - 0 0 0 0 604 7.095 4.071 125.065 4 U 6.260000E+02 0.000000E+00 - 0 0 0 0 611 7.095 2.057 125.065 4 U 7.010000E+02 0.000000E+00 - 0 0 0 0 617 8.123 3.049 118.129 4 U 5.920000E+02 0.000000E+00 - 0 0 0 0 760 8.358 2.136 121.126 4 U 8.230000E+02 0.000000E+00 - 0 0 0 0 798 8.239 0.854 123.702 4 U 3.300000E+02 0.000000E+00 - 0 0 0 0 819 8.142 0.884 117.386 3 U 7.080000E+02 0.000000E+00 - 0 0 0 0 979 8.443 6.962 115.591 4 U 2.870000E+02 0.000000E+00 - 0 0 0 0 1063 8.634 0.974 113.747 4 U 3.070000E+02 0.000000E+00 - 0 0 0 0 1110 7.689 3.871 103.647 4 U 9.710000E+02 0.000000E+00 - 0 0 0 0 1120 7.977 4.378 119.766 4 U 1.035000E+03 0.000000E+00 - 0 0 0 0 1191 7.234 0.213 119.716 4 U 3.210000E+02 0.000000E+00 - 0 0 0 0 1200 7.383 0.854 122.381 4 U 4.530000E+02 0.000000E+00 - 0 0 0 0 1220 7.075 0.854 114.380 4 U 3.020000E+02 0.000000E+00 - 0 0 0 0 1241 7.862 3.223 119.474 4 U 4.520000E+02 0.000000E+00 - 0 0 0 0 1245 7.791 0.526 120.678 4 U 5.120000E+02 0.000000E+00 - 0 0 0 0 2012 8.038 6.831 118.143 4 U 2.520000E+02 0.000000E+00 - 0 0 0 0 2018 7.643 4.571 114.017 3 U 7.330000E+02 0.000000E+00 - 0 0 0 0 2022 7.941 7.092 115.516 4 U 1.477000E+03 0.000000E+00 - 0 0 0 0 2029 8.356 3.977 117.842 4 U 4.070000E+02 0.000000E+00 - 0 0 0 0 2036 7.555 0.729 123.561 4 U 5.240000E+02 0.000000E+00 - 0 0 0 0 2038 7.555 7.353 123.561 4 U 8.430000E+02 0.000000E+00 - 0 0 0 0 2040 8.544 3.505 128.256 4 U 2.820000E+02 0.000000E+00 - 0 0 0 0 2041 8.544 7.353 128.256 4 U 5.830000E+02 0.000000E+00 - 0 0 0 0 2043 9.038 1.455 123.033 4 U 1.008000E+03 0.000000E+00 - 0 0 0 0 2047 7.558 0.766 113.702 3 U 5.480000E+02 0.000000E+00 - 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0 0 0 0 1196 7.234 0.856 119.716 3 U 9.630000E+02 0.000000E+00 - 0 0 0 0 1197 7.383 4.294 122.381 3 U 9.040000E+02 0.000000E+00 - 0 0 0 0 1198 7.383 2.199 122.381 3 U 3.500000E+02 0.000000E+00 - 0 0 0 0 1199 7.383 1.976 122.381 3 U 3.600000E+02 0.000000E+00 - 0 0 0 0 1201 8.522 8.224 120.075 3 U 8.900000E+02 0.000000E+00 - 0 0 0 0 1202 8.522 4.482 120.075 3 U 4.670000E+02 0.000000E+00 - 0 0 0 0 1203 8.522 2.973 120.075 3 U 5.650000E+02 0.000000E+00 - 0 0 0 0 1204 8.522 2.758 120.075 3 U 7.760000E+02 0.000000E+00 - 0 0 0 0 1205 8.522 2.292 120.075 3 U 1.566000E+03 0.000000E+00 - 0 0 0 0 1206 8.522 2.175 120.075 3 U 1.404000E+03 0.000000E+00 - 0 0 0 0 1207 8.224 1.999 120.281 3 U 1.510000E+03 0.000000E+00 - 0 0 0 0 1208 8.224 4.005 120.281 3 U 4.770000E+02 0.000000E+00 - 0 0 0 0 1209 8.224 4.199 120.281 3 U 3.440000E+02 0.000000E+00 - 0 0 0 0 1210 8.224 8.522 120.281 3 U 1.890000E+02 0.000000E+00 - 0 0 0 0 1211 8.057 0.129 117.416 3 U 1.470000E+02 0.000000E+00 - 0 0 0 0 1212 8.057 1.190 117.416 3 U 6.650000E+02 0.000000E+00 - 0 0 0 0 1213 8.057 2.049 117.416 3 U 1.263000E+03 0.000000E+00 - 0 0 0 0 1214 8.057 3.694 117.416 3 U 6.270000E+02 0.000000E+00 - 0 0 0 0 1215 8.057 4.005 117.416 3 U 4.320000E+02 0.000000E+00 - 0 0 0 0 1216 8.057 4.482 117.416 3 U 4.630000E+02 0.000000E+00 - 0 0 0 0 1218 7.075 1.946 114.380 3 U 4.310000E+02 0.000000E+00 - 0 0 0 0 1219 7.075 2.228 114.380 3 U 3.530000E+02 0.000000E+00 - 0 0 0 0 1221 7.075 8.534 114.380 3 U 1.740000E+02 0.000000E+00 - 0 0 0 0 1222 8.534 0.740 121.646 3 U 5.540000E+02 0.000000E+00 - 0 0 0 0 1223 8.534 1.467 121.646 3 U 7.890000E+02 0.000000E+00 - 0 0 0 0 1224 8.534 1.821 121.646 3 U 6.080000E+02 0.000000E+00 - 0 0 0 0 1225 8.534 1.946 121.646 3 U 9.070000E+02 0.000000E+00 - 0 0 0 0 1226 8.534 2.228 121.646 3 U 5.990000E+02 0.000000E+00 - 0 0 0 0 1227 8.534 4.008 121.646 3 U 4.900000E+02 0.000000E+00 - 0 0 0 0 1228 8.534 4.266 121.646 3 U 4.840000E+02 0.000000E+00 - 0 0 0 0 1229 8.534 7.075 121.646 3 U 2.050000E+02 0.000000E+00 - 0 0 0 0 1230 8.451 0.740 117.719 3 U 1.172000E+03 0.000000E+00 - 0 0 0 0 1231 8.451 1.467 117.719 4 U 7.260000E+02 0.000000E+00 - 0 0 0 0 1232 8.451 1.821 117.719 3 U 1.273000E+03 0.000000E+00 - 0 0 0 0 1233 8.451 2.954 117.719 3 U 1.175000E+03 0.000000E+00 - 0 0 0 0 1234 8.451 4.008 117.719 3 U 6.840000E+02 0.000000E+00 - 0 0 0 0 1235 8.451 5.136 117.719 3 U 2.240000E+02 0.000000E+00 - 0 0 0 0 1236 8.451 7.862 117.719 3 U 4.020000E+02 0.000000E+00 - 0 0 0 0 1237 7.862 0.810 119.474 3 U 9.160000E+02 0.000000E+00 - 0 0 0 0 1238 7.862 1.049 119.474 3 U 1.127000E+03 0.000000E+00 - 0 0 0 0 1239 7.862 1.940 119.474 3 U 9.850000E+02 0.000000E+00 - 0 0 0 0 1240 7.862 3.607 119.474 3 U 4.200000E+02 0.000000E+00 - 0 0 0 0 1242 7.862 5.136 119.474 3 U 2.630000E+02 0.000000E+00 - 0 0 0 0 1243 7.862 7.791 119.474 3 U 2.370000E+03 0.000000E+00 - 0 0 0 0 1244 7.862 8.451 119.474 3 U 4.870000E+02 0.000000E+00 - 0 0 0 0 1246 7.791 0.810 120.678 3 U 2.400000E+02 0.000000E+00 - 0 0 0 0 1247 7.791 1.049 120.678 3 U 2.050000E+02 0.000000E+00 - 0 0 0 0 1248 7.791 1.940 120.678 3 U 9.580000E+02 0.000000E+00 - 0 0 0 0 1249 7.791 3.086 120.678 3 U 2.680000E+02 0.000000E+00 - 0 0 0 0 1250 7.791 3.607 120.678 3 U 4.580000E+02 0.000000E+00 - 0 0 0 0 1251 7.791 3.973 120.678 3 U 5.240000E+02 0.000000E+00 - 0 0 0 0 1252 7.791 6.962 120.678 4 U 2.280000E+02 0.000000E+00 - 0 0 0 0 1253 7.791 7.309 120.678 3 U 4.130000E+02 0.000000E+00 - 0 0 0 0 1254 7.791 7.862 120.678 3 U 1.331000E+03 0.000000E+00 - 0 0 0 0 1255 9.081 2.651 120.869 3 U 5.670000E+02 0.000000E+00 - 0 0 0 0 1256 9.081 3.086 120.869 3 U 4.060000E+02 0.000000E+00 - 0 0 0 0 1257 9.081 3.433 120.869 3 U 2.450000E+02 0.000000E+00 - 0 0 0 0 1258 9.081 3.607 120.869 3 U 2.890000E+02 0.000000E+00 - 0 0 0 0 1259 9.081 3.973 120.869 3 U 5.830000E+02 0.000000E+00 - 0 0 0 0 1260 9.081 4.353 120.869 3 U 4.630000E+02 0.000000E+00 - 0 0 0 0 1261 9.081 7.309 120.869 3 U 3.140000E+02 0.000000E+00 - 0 0 0 0 1262 9.081 7.791 120.869 3 U 4.890000E+02 0.000000E+00 - 0 0 0 0 1263 9.081 8.674 120.869 3 U 2.590000E+02 0.000000E+00 - 0 0 0 0 1264 8.674 1.957 121.682 3 U 2.339000E+03 0.000000E+00 - 0 0 0 0 1265 8.674 2.242 121.682 3 U 1.819000E+03 0.000000E+00 - 0 0 0 0 1266 8.674 2.651 121.682 3 U 6.820000E+02 0.000000E+00 - 0 0 0 0 1267 8.674 3.433 121.682 3 U 2.550000E+02 0.000000E+00 - 0 0 0 0 1268 8.674 4.221 121.682 3 U 1.374000E+03 0.000000E+00 - 0 0 0 0 1269 8.674 8.025 121.682 3 U 4.670000E+02 0.000000E+00 - 0 0 0 0 1270 8.674 9.081 121.682 3 U 5.460000E+02 0.000000E+00 - 0 0 0 0 1271 8.025 8.674 118.182 3 U 5.460000E+02 0.000000E+00 - 0 0 0 0 1272 8.025 7.719 118.182 3 U 1.125000E+03 0.000000E+00 - 0 0 0 0 1273 8.025 4.221 118.182 3 U 4.310000E+02 0.000000E+00 - 0 0 0 0 1274 8.025 3.955 118.182 3 U 1.029000E+03 0.000000E+00 - 0 0 0 0 1276 8.025 3.266 118.182 3 U 3.790000E+02 0.000000E+00 - 0 0 0 0 1277 8.025 2.360 118.182 3 U 4.660000E+02 0.000000E+00 - 0 0 0 0 1278 8.025 2.242 118.182 3 U 1.289000E+03 0.000000E+00 - 0 0 0 0 1279 8.025 1.957 118.182 3 U 2.433000E+03 0.000000E+00 - 0 0 0 0 1280 8.025 1.912 118.182 3 U 2.299000E+03 0.000000E+00 - 0 0 0 0 1282 7.719 1.912 106.473 3 U 3.100000E+02 0.000000E+00 - 0 0 0 0 1283 7.719 2.064 106.473 3 U 6.070000E+02 0.000000E+00 - 0 0 0 0 1284 7.719 2.360 106.473 3 U 2.810000E+02 0.000000E+00 - 0 0 0 0 1285 7.719 3.266 106.473 3 U 5.270000E+02 0.000000E+00 - 0 0 0 0 1286 7.719 3.810 106.473 3 U 7.200000E+02 0.000000E+00 - 0 0 0 0 1287 7.719 3.984 106.473 3 U 5.250000E+02 0.000000E+00 - 0 0 0 0 1288 7.719 7.990 106.473 3 U 6.440000E+02 0.000000E+00 - 0 0 0 0 1289 7.719 8.025 106.473 3 U 7.130000E+02 0.000000E+00 - 0 0 0 0 1290 8.153 7.719 123.289 3 U 4.350000E+02 0.000000E+00 - 0 0 0 0 1291 8.153 7.990 123.289 3 U 3.454000E+03 0.000000E+00 - 0 0 0 0 1292 7.990 2.064 120.704 3 U 1.371000E+03 0.000000E+00 - 0 0 0 0 1293 7.990 2.341 120.704 3 U 4.830000E+02 0.000000E+00 - 0 0 0 0 1294 7.990 3.984 120.704 3 U 9.500000E+02 0.000000E+00 - 0 0 0 0 1295 7.990 7.719 120.704 3 U 2.190000E+02 0.000000E+00 - 0 0 0 0 1296 7.990 8.153 120.704 3 U 8.020000E+02 0.000000E+00 - 0 0 0 0 1297 7.915 2.114 114.879 3 U 5.810000E+02 0.000000E+00 - 0 0 0 0 1298 7.915 2.527 114.879 3 U 9.420000E+02 0.000000E+00 - 0 0 0 0 1299 7.915 3.883 114.879 3 U 1.690000E+03 0.000000E+00 - 0 0 0 0 1300 7.915 4.159 114.879 3 U 9.980000E+02 0.000000E+00 - 0 0 0 0 1301 7.915 4.310 114.879 3 U 6.750000E+02 0.000000E+00 - 0 0 0 0 1302 7.854 2.688 121.941 3 U 3.390000E+02 0.000000E+00 - 0 0 0 0 1303 7.854 3.040 121.941 3 U 1.000000E+03 0.000000E+00 - 0 0 0 0 1304 7.854 3.883 121.941 3 U 9.040000E+02 0.000000E+00 - 0 0 0 0 1305 7.854 4.159 121.941 3 U 8.350000E+02 0.000000E+00 - 0 0 0 0 1306 7.854 4.265 121.941 3 U 9.320000E+02 0.000000E+00 - 0 0 0 0 1307 7.854 8.175 121.941 3 U 2.870000E+02 0.000000E+00 - 0 0 0 0 1308 8.175 7.854 121.367 3 U 9.540000E+02 0.000000E+00 - 0 0 0 0 1309 8.175 4.237 121.367 3 U 1.122000E+03 0.000000E+00 - 0 0 0 0 1310 8.175 3.040 121.367 3 U 1.054000E+03 0.000000E+00 - 0 0 0 0 1311 8.175 3.012 121.367 3 U 8.880000E+02 0.000000E+00 - 0 0 0 0 1312 8.175 2.688 121.367 3 U 1.940000E+03 0.000000E+00 - 0 0 0 0 1313 8.187 0.868 121.136 3 U 1.123000E+03 0.000000E+00 - 0 0 0 0 1314 8.187 1.690 121.136 3 U 1.532000E+03 0.000000E+00 - 0 0 0 0 1315 8.187 2.688 121.136 3 U 1.038000E+03 0.000000E+00 - 0 0 0 0 1316 8.187 4.049 121.136 3 U 5.110000E+02 0.000000E+00 - 0 0 0 0 1317 8.187 7.823 121.136 3 U 5.700000E+02 0.000000E+00 - 0 0 0 0 1318 7.988 3.939 107.422 3 U 3.150000E+02 0.000000E+00 - 0 0 0 0 1319 7.723 7.673 119.989 3 U 3.650000E+03 0.000000E+00 - 0 0 0 0 1320 7.723 4.310 119.989 3 U 4.970000E+02 0.000000E+00 - 0 0 0 0 1321 7.723 3.939 119.989 3 U 4.690000E+02 0.000000E+00 - 0 0 0 0 1322 7.723 1.867 119.989 3 U 1.365000E+03 0.000000E+00 - 0 0 0 0 1323 7.723 1.661 119.989 3 U 1.268000E+03 0.000000E+00 - 0 0 0 0 1324 7.673 0.875 128.289 3 U 4.910000E+02 0.000000E+00 - 0 0 0 0 1325 7.673 1.661 128.289 3 U 2.006000E+03 0.000000E+00 - 0 0 0 0 1326 7.673 1.867 128.289 3 U 6.950000E+02 0.000000E+00 - 0 0 0 0 1327 7.673 4.201 128.289 3 U 1.820000E+03 0.000000E+00 - 0 0 0 0 1328 7.673 4.310 128.289 3 U 1.676000E+03 0.000000E+00 - 0 0 0 0 1329 7.673 7.723 128.289 3 U 2.745900E+04 0.000000E+00 - 0 0 0 0 1331 10.017 3.288 130.139 3 U 2.050000E+02 0.000000E+00 - 0 0 0 0 1333 10.017 7.353 130.139 3 U 9.710000E+02 0.000000E+00 - 0 0 0 0 1334 10.017 7.179 130.139 3 U 2.950000E+02 0.000000E+00 - 0 0 0 0 1335 8.106 0.484 113.957 3 U 3.630000E+02 0.000000E+00 - 0 0 0 0 1336 7.643 3.488 114.017 3 U 4.070000E+02 0.000000E+00 - 0 0 0 0 1339 7.941 3.505 115.516 3 U 3.770000E+02 0.000000E+00 - 0 0 0 0 1340 7.595 2.310 119.471 3 U 8.570000E+02 0.000000E+00 - 0 0 0 0 1341 7.636 3.752 120.596 3 U 3.870000E+02 0.000000E+00 - 0 0 0 0 2000 9.090 8.657 118.640 3 U 4.870000E+02 0.000000E+00 - 0 0 0 0 2001 9.090 1.419 118.640 3 U 3.070000E+02 0.000000E+00 - 0 0 0 0 2002 9.090 0.854 118.640 3 U 7.000000E+02 0.000000E+00 - 0 0 0 0 2004 8.957 8.655 125.153 3 U 3.240000E+02 0.000000E+00 - 0 0 0 0 2008 8.038 3.995 118.143 3 U 6.130000E+02 0.000000E+00 - 0 0 0 0 2009 8.038 3.488 118.143 3 U 6.530000E+02 0.000000E+00 - 0 0 0 0 2011 8.038 4.343 118.143 3 U 3.240000E+02 0.000000E+00 - 0 0 0 0 2014 8.778 7.643 120.270 3 U 3.500000E+02 0.000000E+00 - 0 0 0 0 2015 8.778 3.853 120.270 3 U 5.360000E+02 0.000000E+00 - 0 0 0 0 2020 7.643 0.832 114.017 3 U 4.730000E+02 0.000000E+00 - 0 0 0 0 2026 8.027 8.288 126.473 3 U 3.060000E+02 0.000000E+00 - 0 0 0 0 2028 7.636 8.289 120.596 3 U 2.640000E+02 0.000000E+00 - 0 0 0 0 2032 7.453 1.984 114.688 3 U 3.550000E+02 0.000000E+00 - 0 0 0 0 2033 7.453 3.419 114.688 3 U 3.940000E+02 0.000000E+00 - 0 0 0 0 2039 8.544 3.984 128.256 3 U 6.380000E+02 0.000000E+00 - 0 0 0 0 2059 7.096 2.549 117.680 4 U 2.840000E+02 0.000000E+00 - 0 0 0 0 2062 7.211 0.824 115.937 4 U 2.070000E+02 0.000000E+00 - 0 0 0 0 2066 7.551 1.408 117.950 3 U 4.170000E+02 0.000000E+00 - 0 0 0 0 2077 7.586 3.488 119.865 3 U 2.640000E+02 0.000000E+00 - 0 0 0 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 . 'not observed' 14.0261 ppm . . . 4.701 . . 31064 2 2 . . N 15 N . folded 28 ppm . . . 117 . . 31064 2 3 . . H 1 H . 'not observed' 14.0261 ppm . . . 4.701 . . 31064 2 stop_ save_