######################### # 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 30899 _Spectral_peak_list.ID 1 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 2 _Spectral_peak_list.Sample_label $sample_2 _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 13 _Spectral_peak_list.Experiment_name '3D 1H-13C 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 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 3 #FORMAT xeasy3D #INAME 1 HC #INAME 2 H #INAME 3 C #SPECTRUM C13NOESY HC H C 350 3.860 8.571 63.860 2 U 5.000000E+01 0.000000E+00 - 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0 0 0 0 911 0.910 3.353 24.990 2 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 . . 14.0261 ppm . . . 4.701 . . 30899 1 2 . . C 13 C . folded 28.2107 ppm . . . 43.00 . . 30899 1 3 . . H 1 H . . 14.0261 ppm . . . 4.701 . . 30899 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 30899 _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 4 _Spectral_peak_list.Experiment_name '3D 1H-13C 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 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 3 #FORMAT xeasy3D #INAME 1 HC #INAME 2 H #INAME 3 C #SPECTRUM C13NOESY HC H C 13 2.918 5.299 34.118 2 U 6.200000E+01 0.000000E+00 - 0 0 0 0 88 1.600 7.317 25.390 2 U 3.520000E+02 0.000000E+00 - 0 0 0 0 104 1.600 7.295 25.390 2 U 4.260000E+02 0.000000E+00 - 0 0 0 0 105 3.457 7.991 41.676 2 U 4.280000E+02 0.000000E+00 - 0 0 0 0 115 1.129 8.923 31.882 2 U 4.680000E+02 0.000000E+00 - 0 0 0 0 146 3.021 9.053 32.263 2 U 5.620000E+02 0.000000E+00 - 0 0 0 0 155 1.423 7.602 41.599 2 U 5.800000E+02 0.000000E+00 - 0 0 0 0 157 3.270 7.776 40.599 2 U 5.900000E+02 0.000000E+00 - 0 0 0 0 169 3.708 7.881 47.289 2 U 6.080000E+02 0.000000E+00 - 0 0 0 0 172 3.124 9.167 34.118 2 U 6.240000E+02 0.000000E+00 - 0 0 0 0 178 3.457 9.014 41.676 2 U 6.500000E+02 0.000000E+00 - 0 0 0 0 181 1.600 4.253 25.390 2 U 6.520000E+02 0.000000E+00 - 0 0 0 0 182 4.040 7.881 47.289 2 U 6.680000E+02 0.000000E+00 - 0 0 0 0 186 4.056 9.154 58.727 2 U 6.740000E+02 0.000000E+00 - 0 0 0 0 192 2.721 1.353 43.423 2 U 3.882000E+03 0.000000E+00 - 0 0 0 0 198 3.124 9.310 34.118 2 U 7.160000E+02 0.000000E+00 - 0 0 0 0 202 1.965 8.661 39.670 2 U 7.320000E+02 0.000000E+00 - 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0 0 0 0 3664 3.664 0.939 51.229 2 U 3.810000E+03 0.000000E+00 - 0 0 0 0 3665 3.664 0.701 51.229 2 U 4.152000E+03 0.000000E+00 - 0 0 0 0 3666 3.664 0.660 51.229 2 U 4.032000E+03 0.000000E+00 - 0 0 0 0 3667 3.664 0.542 51.229 2 U 2.430000E+03 0.000000E+00 - 0 0 0 0 3668 4.013 0.920 51.229 2 U 4.054000E+03 0.000000E+00 - 0 0 0 0 3669 4.013 0.542 51.229 2 U 2.038000E+03 0.000000E+00 - 0 0 0 0 3670 4.013 0.660 51.229 2 U 3.244000E+03 0.000000E+00 - 0 0 0 0 3671 4.013 0.701 51.229 2 U 3.166000E+03 0.000000E+00 - 0 0 0 0 3672 5.299 8.661 59.835 2 U 7.060000E+02 0.000000E+00 - 0 0 0 0 3673 5.299 7.739 59.835 2 U 8.780000E+02 0.000000E+00 - 0 0 0 0 3674 5.299 9.310 59.835 2 U 3.238000E+03 0.000000E+00 - 0 0 0 0 3675 5.299 7.231 59.835 2 U 9.200000E+02 0.000000E+00 - 0 0 0 0 3676 5.299 3.124 59.835 2 U 2.352000E+02 0.000000E+00 - 0 0 0 0 3677 5.299 2.918 59.835 2 U 2.578000E+03 0.000000E+00 - 0 0 0 0 3678 5.299 1.900 59.835 2 U 1.674000E+03 0.000000E+00 - 0 0 0 0 3679 5.299 0.631 59.835 2 U 2.862000E+03 0.000000E+00 - 0 0 0 0 3680 3.241 0.631 43.543 2 U 6.146000E+03 0.000000E+00 - 0 0 0 0 3681 5.404 0.631 59.486 2 U 1.916000E+03 0.000000E+00 - 0 0 0 0 3681 5.404 0.631 59.486 2 U 1.916000E+03 0.000000E+00 - 0 0 0 0 3682 0.286 3.124 16.929 2 U 3.158000E+03 0.000000E+00 - 0 0 0 0 3683 0.286 2.918 16.929 2 U 2.520000E+03 0.000000E+00 - 0 0 0 0 3684 0.286 2.441 16.929 2 U 3.470000E+03 0.000000E+00 - 0 0 0 0 2458 0.611 3.875 21.514 2 U 7.978000E+03 0.000000E+00 - 0 0 0 0 3774 0.561 7.069 11.065 2 U 2.762000E+03 0.000000E+00 - 0 0 0 0 3786 0.400 7.069 17.931 2 U 1.544000E+03 0.000000E+00 - 0 0 0 0 3791 1.684 7.096 33.729 2 U 1.432000E+03 0.000000E+00 - 0 0 0 0 3846 1.722 1.300 38.157 2 U 4.088000E+03 0.000000E+00 - 0 0 0 0 3964 0.286 7.231 16.929 2 U 4.244000E+03 0.000000E+00 - 0 0 0 0 4070 4.248 3.384 62.966 2 U 2.076000E+03 0.000000E+00 - 0 0 0 0 4072 1.442 8.416 32.722 2 U 2.322000E+03 0.000000E+00 - 0 0 0 0 4081 1.442 1.617 32.722 2 U 1.434800E+04 0.000000E+00 - 0 0 0 0 4164 3.021 1.796 32.263 2 U 2.252000E+03 0.000000E+00 - 0 0 0 0 4287 0.357 2.467 14.074 2 U 5.880000E+03 0.000000E+00 - 0 0 0 0 4322 4.040 1.390 47.289 2 U 9.100000E+02 0.000000E+00 - 0 0 0 0 4324 3.708 1.626 47.289 2 U 7.040000E+02 0.000000E+00 - 0 0 0 0 4325 3.708 2.679 47.289 2 U 8.780000E+02 0.000000E+00 - 0 0 0 0 4343 3.245 4.049 43.317 2 U 2.178000E+03 0.000000E+00 - 0 0 0 0 4346 3.245 1.731 43.317 2 U 2.806200E+04 0.000000E+00 - 0 0 0 0 4372 2.918 0.737 34.118 2 U 2.360000E+03 0.000000E+00 - 0 0 0 0 4421 0.737 2.918 17.998 2 U 3.954000E+03 0.000000E+00 - 0 0 0 0 4422 0.737 3.124 17.998 2 U 3.256000E+03 0.000000E+00 - 0 0 0 0 4424 0.737 4.649 17.998 2 U 9.046000E+03 0.000000E+00 - 0 0 0 0 4440 1.030 1.615 20.641 2 U 1.557200E+04 0.000000E+00 - 0 0 0 0 4441 1.030 2.441 20.641 2 U 2.704000E+03 0.000000E+00 - 0 0 0 0 4454 3.682 9.053 34.134 2 U 6.400000E+02 0.000000E+00 - 0 0 0 0 4474 2.889 1.684 38.787 2 U 1.132000E+03 0.000000E+00 - 0 0 0 0 4582 1.268 0.660 24.886 2 U 4.518000E+03 0.000000E+00 - 0 0 0 0 4626 3.334 0.678 64.987 2 U 1.570000E+03 0.000000E+00 - 0 0 0 0 3952 1.171 2.431 27.190 2 U 1.762000E+03 0.000000E+00 - 0 0 0 0 3959 0.846 1.871 27.190 2 U 2.622000E+03 0.000000E+00 - 0 0 0 0 4146 3.954 8.104 64.206 2 U 3.128000E+03 0.000000E+00 - 0 0 0 0 4147 3.954 4.176 64.206 2 U 1.240200E+04 0.000000E+00 - 0 0 0 0 4159 1.598 2.274 27.018 2 U 3.780000E+03 0.000000E+00 - 0 0 0 0 4280 0.357 6.585 14.074 2 U 1.358000E+03 0.000000E+00 - 0 0 0 0 4281 0.357 6.785 14.074 2 U 3.234000E+03 0.000000E+00 - 0 0 0 0 4282 0.357 7.605 14.074 2 U 1.642000E+03 0.000000E+00 - 0 0 0 0 4308 0.939 4.360 29.321 2 U 1.174000E+03 0.000000E+00 - 0 0 0 0 4430 0.737 8.071 17.998 2 U 3.044000E+03 0.000000E+00 - 0 0 0 0 4540 2.721 8.071 43.423 2 U 1.544000E+03 0.000000E+00 - 0 0 0 0 4542 0.400 5.354 17.931 2 U 3.948000E+03 0.000000E+00 - 0 0 0 0 4543 0.561 5.354 11.065 2 U 1.182000E+03 0.000000E+00 - 0 0 0 0 4544 3.110 6.788 46.337 2 U 8.980000E+02 0.000000E+00 - 0 0 0 0 4547 0.400 6.785 17.931 2 U 1.658000E+03 0.000000E+00 - 0 0 0 0 4551 0.631 7.066 24.230 2 U 2.248000E+03 0.000000E+00 - 0 0 0 0 4552 0.631 6.756 24.230 2 U 2.568000E+03 0.000000E+00 - 0 0 0 0 4553 0.669 2.488 18.177 2 U 2.150000E+03 0.000000E+00 - 0 0 0 0 4554 0.669 2.698 18.177 2 U 2.368000E+03 0.000000E+00 - 0 0 0 0 4355 5.404 7.117 59.486 2 U 8.800000E+02 0.000000E+00 - 0 0 0 0 4356 5.404 8.071 59.486 2 U 2.660000E+03 0.000000E+00 - 0 0 0 0 4358 4.178 7.117 73.166 2 U 1.044000E+03 0.000000E+00 - 0 0 0 0 4683 0.561 3.131 11.065 2 U 2.654000E+03 0.000000E+00 - 0 0 0 0 4684 0.561 2.692 11.065 2 U 4.700000E+02 0.000000E+00 - 0 0 0 0 4685 0.561 6.785 11.065 2 U 2.158000E+03 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 . . 14.0261 ppm . . . 4.701 . . 30899 2 2 . . C 13 C . . 75.000 ppm . . . 43.000 . . 30899 2 3 . . H 1 H . . 14.0261 ppm . . . 4.701 . . 30899 2 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peak_list_3 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_3 _Spectral_peak_list.Entry_ID 30899 _Spectral_peak_list.ID 3 _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 5 _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 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 3 #FORMAT xeasy3D #INAME 1 HN #INAME 2 H #INAME 3 N #SPECTRUM N15NOESY HN H N 19 7.871 2.919 118.471 2 U 3.200000E+02 0.000000E+00 - 0 0 0 0 21 8.267 1.895 110.197 2 U 3.260000E+02 0.000000E+00 - 0 0 0 0 23 9.167 3.124 112.374 2 U 3.290000E+02 0.000000E+00 - 0 0 0 0 25 8.311 6.257 122.087 2 U 3.450000E+02 0.000000E+00 - 0 0 0 0 27 9.167 2.918 112.374 2 U 3.530000E+02 0.000000E+00 - 0 0 0 0 34 8.267 2.203 110.197 2 U 3.930000E+02 0.000000E+00 - 0 0 0 0 37 7.838 9.742 113.723 2 U 4.010000E+02 0.000000E+00 - 0 0 0 0 38 8.104 9.742 122.918 2 U 4.060000E+02 0.000000E+00 - 0 0 0 0 42 8.833 3.245 124.792 2 U 4.310000E+02 0.000000E+00 - 0 0 0 0 45 8.923 8.157 128.801 2 U 4.760000E+02 0.000000E+00 - 0 0 0 0 48 8.640 8.201 118.120 2 U 5.050000E+02 0.000000E+00 - 0 0 0 0 49 8.267 2.857 110.197 2 U 5.130000E+02 0.000000E+00 - 0 0 0 0 50 8.981 6.257 116.666 2 U 5.230000E+02 0.000000E+00 - 0 0 0 0 54 9.014 2.467 110.124 2 U 5.550000E+02 0.000000E+00 - 0 0 0 0 55 9.742 9.263 119.314 2 U 5.590000E+02 0.000000E+00 - 0 0 0 0 56 8.923 7.602 128.801 2 U 5.600000E+02 0.000000E+00 - 0 0 0 0 57 8.157 7.602 123.984 2 U 5.700000E+02 0.000000E+00 - 0 0 0 0 59 9.263 7.024 123.256 2 U 9.240000E+02 0.000000E+00 - 0 0 0 0 60 9.167 2.441 112.374 2 U 5.820000E+02 0.000000E+00 - 0 0 0 0 61 7.295 3.570 120.804 2 U 5.870000E+02 0.000000E+00 - 0 0 0 0 64 8.981 1.564 116.666 2 U 5.920000E+02 0.000000E+00 - 0 0 0 0 65 8.661 9.310 119.476 2 U 6.080000E+02 0.000000E+00 - 0 0 0 0 66 7.295 2.924 120.804 2 U 6.100000E+02 0.000000E+00 - 0 0 0 0 68 8.440 2.208 117.413 2 U 6.130000E+02 0.000000E+00 - 0 0 0 0 70 8.661 2.695 119.476 2 U 6.360000E+02 0.000000E+00 - 0 0 0 0 72 8.833 1.564 124.792 2 U 6.420000E+02 0.000000E+00 - 0 0 0 0 76 8.440 3.132 117.413 2 U 6.630000E+02 0.000000E+00 - 0 0 0 0 79 8.104 1.030 122.918 2 U 6.690000E+02 0.000000E+00 - 0 0 0 0 81 9.263 9.742 123.256 2 U 6.930000E+02 0.000000E+00 - 0 0 0 0 82 8.104 3.017 122.918 2 U 6.950000E+02 0.000000E+00 - 0 0 0 0 85 8.234 3.110 129.050 2 U 7.020000E+02 0.000000E+00 - 0 0 0 0 90 7.838 6.001 113.723 2 U 7.270000E+02 0.000000E+00 - 0 0 0 0 91 9.167 1.552 112.374 2 U 7.330000E+02 0.000000E+00 - 0 0 0 0 94 9.742 7.838 119.314 2 U 7.570000E+02 0.000000E+00 - 0 0 0 0 97 8.373 4.629 126.611 2 U 7.620000E+02 0.000000E+00 - 0 0 0 0 98 8.311 8.981 122.087 2 U 7.720000E+02 0.000000E+ - 0 0 0 0 100 9.053 3.274 124.792 2 U 7.780000E+02 0.000000E+00 - 0 0 0 0 101 8.833 2.224 124.792 2 U 7.790000E+02 0.000000E+00 - 0 0 0 0 103 9.014 2.209 110.124 2 U 7.890000E+02 0.000000E+00 - 0 0 0 0 104 7.687 6.942 116.469 2 U 7.940000E+02 0.000000E+00 - 0 0 0 0 105 8.923 2.467 128.801 2 U 8.120000E+02 0.000000E+00 - 0 0 0 0 106 9.263 0.611 123.256 2 U 8.170000E+02 0.000000E+00 - 0 0 0 0 110 8.981 8.311 116.666 2 U 8.220000E+02 0.000000E+00 - 0 0 0 0 111 9.154 8.104 123.398 2 U 8.320000E+02 0.000000E+00 - 0 0 0 0 112 9.014 3.457 110.124 2 U 8.320000E+02 0.000000E+00 - 0 0 0 0 113 9.742 5.450 119.314 2 U 8.360000E+02 0.000000E+00 - 0 0 0 0 114 7.991 3.457 120.994 2 U 8.500000E+02 0.000000E+00 - 0 0 0 0 117 8.234 8.910 129.050 2 U 8.580000E+02 0.000000E+00 - 0 0 0 0 118 9.053 6.001 124.792 2 U 8.580000E+02 0.000000E+00 - 0 0 0 0 119 8.311 1.068 122.087 2 U 8.690000E+02 0.000000E+00 - 0 0 0 0 121 8.201 8.640 120.574 2 U 8.720000E+02 0.000000E+00 - 0 0 0 0 122 8.981 1.626 116.666 2 U 8.740000E+02 0.000000E+00 - 0 0 0 0 123 7.881 3.708 109.778 2 U 8.840000E+02 0.000000E+00 - 0 0 0 0 125 9.014 2.031 110.124 2 U 8.960000E+02 0.000000E+00 - 0 0 0 0 129 8.234 1.259 129.050 2 U 9.120000E+02 0.000000E+00 - 0 0 0 0 130 8.157 2.031 123.984 2 U 9.130000E+02 0.000000E+00 - 0 0 0 0 131 8.104 3.274 122.918 2 U 9.130000E+02 0.000000E+00 - 0 0 0 0 133 7.894 1.739 122.362 2 U 1.591000E+03 0.000000E+00 - 0 0 0 0 137 8.373 8.661 126.611 2 U 9.560000E+02 0.000000E+00 - 0 0 0 0 138 9.716 1.868 123.740 2 U 9.950000E+02 0.000000E+00 - 0 0 0 0 139 7.933 2.435 116.600 2 U 9.580000E+02 0.000000E+00 - 0 0 0 0 140 8.088 8.661 103.841 2 U 9.630000E+02 0.000000E+00 - 0 0 0 0 141 9.053 3.021 124.792 2 U 9.660000E+02 0.000000E+00 - 0 0 0 0 144 7.295 3.721 120.804 2 U 9.670000E+02 0.000000E+00 - 0 0 0 0 145 7.602 8.923 128.937 2 U 9.670000E+02 0.000000E+00 - 0 0 0 0 147 8.765 7.445 121.258 2 U 9.740000E+02 0.000000E+00 - 0 0 0 0 150 8.661 7.231 119.476 2 U 1.000000E+03 0.000000E+00 - 0 0 0 0 153 8.923 3.457 128.801 2 U 1.009000E+03 0.000000E+00 - 0 0 0 0 154 8.066 3.664 116.906 2 U 1.013000E+03 0.000000E+00 - 0 0 0 0 155 8.661 8.088 119.476 2 U 1.014000E+03 0.000000E+00 - 0 0 0 0 156 8.833 8.981 124.792 2 U 1.017000E+03 0.000000E+00 - 0 0 0 0 157 8.923 2.209 128.801 2 U 1.034000E+03 0.000000E+00 - 0 0 0 0 158 8.424 7.069 125.260 2 U 1.037000E+03 0.000000E+00 - 0 0 0 0 159 8.710 2.115 119.843 2 U 1.037000E+03 0.000000E+00 - 0 0 0 0 161 8.311 1.639 122.087 2 U 1.049000E+03 0.000000E+00 - 0 0 0 0 162 8.640 3.036 118.120 2 U 1.067000E+03 0.000000E+00 - 0 0 0 0 164 8.833 7.881 124.792 2 U 1.072000E+03 0.000000E+00 - 0 0 0 0 165 9.053 3.682 124.792 2 U 1.073000E+03 0.000000E+00 - 0 0 0 0 168 7.991 4.502 120.994 2 U 1.095000E+03 0.000000E+00 - 0 0 0 0 169 8.923 0.004 128.801 2 U 1.099000E+03 0.000000E+00 - 0 0 0 0 171 8.104 2.825 122.918 2 U 1.107000E+03 0.000000E+00 - 0 0 0 0 173 8.981 2.224 116.666 2 U 1.113000E+03 0.000000E+00 - 0 0 0 0 176 8.104 2.783 122.918 2 U 1.126000E+03 0.000000E+00 - 0 0 0 0 177 7.602 8.157 128.937 2 U 1.131000E+03 0.000000E+00 - 0 0 0 0 179 8.440 3.685 117.413 2 U 1.142000E+03 0.000000E+00 - 0 0 0 0 180 8.256 7.069 119.521 2 U 1.146000E+03 0.000000E+00 - 0 0 0 0 183 7.890 1.901 113.236 2 U 1.060000E+03 0.000000E+00 - 0 0 0 0 184 9.742 8.104 119.314 2 U 1.163000E+03 0.000000E+00 - 0 0 0 0 185 6.942 7.687 120.253 2 U 1.163000E+03 0.000000E+00 - 0 0 0 0 187 8.311 2.695 122.087 2 U 1.168000E+03 0.000000E+00 - 0 0 0 0 188 8.234 8.661 129.050 2 U 1.175000E+03 0.000000E+00 - 0 0 0 0 189 8.157 2.467 123.984 2 U 1.178000E+03 0.000000E+00 - 0 0 0 0 191 8.240 0.783 118.584 2 U 1.192000E+03 0.000000E+00 - 0 0 0 0 192 7.445 8.280 119.174 2 U 1.197000E+03 0.000000E+00 - 0 0 0 0 193 7.991 2.209 120.994 2 U 1.198000E+03 0.000000E+00 - 0 0 0 0 194 8.104 1.615 122.918 2 U 1.199000E+03 0.000000E+00 - 0 0 0 0 197 6.942 3.375 120.253 2 U 1.210000E+03 0.000000E+00 - 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0 0 0 0 1227 8.710 4.815 119.843 2 U 4.653000E+03 0.000000E+00 - 0 0 0 0 1228 8.710 7.069 119.843 2 U 5.770000E+02 0.000000E+00 - 0 0 0 0 1230 7.776 4.260 130.314 2 U 4.568000E+03 0.000000E+00 - 0 0 0 0 1231 7.776 4.815 130.314 2 U 2.434000E+03 0.000000E+00 - 0 0 0 0 1232 7.776 7.069 130.314 2 U 1.064000E+03 0.000000E+00 - 0 0 0 0 1233 7.776 7.238 130.314 2 U 1.419000E+03 0.000000E+00 - 0 0 0 0 122 8.981 1.626 116.666 2 U 8.740000E+02 0.000000E+00 - 0 0 0 0 198 7.933 2.779 116.600 2 U 1.212000E+03 0.000000E+00 - 0 0 0 0 253 8.234 0.357 129.050 2 U 1.448000E+03 0.000000E+00 - 0 0 0 0 355 8.668 2.204 122.904 2 U 2.055000E+03 0.000000E+00 - 0 0 0 0 506 7.933 1.080 116.600 2 U 3.223000E+03 0.000000E+00 - 0 0 0 0 534 7.933 1.194 116.600 2 U 3.470000E+03 0.000000E+00 - 0 0 0 0 698 8.910 0.631 122.920 2 U 5.992000E+03 0.000000E+00 - 0 0 0 0 721 6.942 1.796 120.253 2 U 6.417000E+03 0.000000E+00 - 0 0 0 0 1086 8.234 4.568 129.050 2 U 4.797000E+03 0.000000E+00 - 0 0 0 0 1178 7.099 6.257 115.186 2 U 5.980000E+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 . . 14.0261 ppm . . . 4.701 . . 30899 3 2 . . N 15 N . . 30.001 ppm . . . 117.000 . . 30899 3 3 . . H 1 H . . 14.0261 ppm . . . 4.701 . . 30899 3 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peak_list_4 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_4 _Spectral_peak_list.Entry_ID 30899 _Spectral_peak_list.ID 4 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 2 _Spectral_peak_list.Sample_label $sample_2 _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 14 _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 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 3 #FORMAT xeasy3D #INAME 1 HN #INAME 2 H #INAME 3 N #SPECTRUM N15NOESY HN H N 47 8.196 4.158 128.697 2 U 8.100000E+01 0.000000E+00 - 0 0 0 0 206 8.400 1.544 116.395 2 U 1.030000E+02 0.000000E+00 - 0 0 0 0 80 7.963 4.338 118.006 2 U 1.120000E+02 0.000000E+00 - 0 0 0 0 232 7.104 5.354 113.832 2 U 1.420000E+02 0.000000E+00 - 0 0 0 0 207 8.400 4.758 116.395 2 U 1.480000E+02 0.000000E+00 - 0 0 0 0 164 7.234 7.966 119.691 2 U 1.490000E+02 0.000000E+00 - 0 0 0 0 202 8.400 2.899 116.395 2 U 1.500000E+02 0.000000E+00 - 0 0 0 0 127 6.810 3.099 107.161 2 U 1.780000E+02 0.000000E+00 - 0 0 0 0 222 7.829 1.543 122.326 2 U 1.840000E+02 0.000000E+00 - 0 0 0 0 252 7.676 1.508 120.546 2 U 1.920000E+02 0.000000E+00 - 0 0 0 0 231 7.104 6.785 113.832 2 U 1.920000E+02 0.000000E+00 - 0 0 0 0 51 8.196 1.859 128.697 2 U 1.930000E+02 0.000000E+00 - 0 0 0 0 23 8.882 7.979 113.688 2 U 2.040000E+02 0.000000E+00 - 0 0 0 0 89 9.312 1.800 116.959 2 U 2.080000E+02 0.000000E+00 - 0 0 0 0 247 8.083 9.038 111.221 2 U 2.090000E+02 0.000000E+00 - 0 0 0 0 40 7.763 1.883 117.603 2 U 2.150000E+02 0.000000E+00 - 0 0 0 0 6 8.294 6.756 119.102 2 U 2.170000E+02 0.000000E+00 - 0 0 0 0 42 7.763 2.711 117.603 2 U 2.200000E+02 0.000000E+00 - 0 0 0 0 28 8.882 1.872 113.688 2 U 2.230000E+02 0.000000E+00 - 0 0 0 0 253 7.676 4.038 120.546 2 U 2.310000E+02 0.000000E+00 - 0 0 0 0 18 7.966 7.234 116.726 2 U 2.400000E+02 0.000000E+00 - 0 0 0 0 133 6.810 3.170 107.161 2 U 2.450000E+02 0.000000E+00 - 0 0 0 0 107 7.979 8.882 116.879 2 U 2.550000E+02 0.000000E+00 - 0 0 0 0 39 7.763 2.482 117.603 2 U 2.590000E+02 0.000000E+00 - 0 0 0 0 168 7.234 1.714 119.691 2 U 2.640000E+02 0.000000E+00 - 0 0 0 0 194 7.095 1.544 119.449 2 U 2.670000E+02 0.000000E+00 - 0 0 0 0 224 7.829 4.253 122.326 2 U 2.670000E+02 0.000000E+00 - 0 0 0 0 170 7.234 3.099 119.691 2 U 2.700000E+02 0.000000E+00 - 0 0 0 0 54 8.196 2.270 128.697 2 U 2.710000E+02 0.000000E+00 - 0 0 0 0 192 7.095 1.622 119.449 2 U 2.750000E+02 0.000000E+00 - 0 0 0 0 204 8.400 3.094 116.395 2 U 2.800000E+02 0.000000E+00 - 0 0 0 0 85 7.439 2.482 112.063 2 U 2.840000E+02 0.000000E+00 - 0 0 0 0 187 7.095 1.656 119.449 2 U 2.850000E+02 0.000000E+00 - 0 0 0 0 169 7.234 3.135 119.691 2 U 2.920000E+02 0.000000E+00 - 0 0 0 0 235 7.104 2.599 113.832 2 U 2.990000E+02 0.000000E+00 - 0 0 0 0 59 6.786 2.711 112.063 2 U 3.110000E+02 0.000000E+00 - 0 0 0 0 233 7.104 3.896 113.832 2 U 3.120000E+02 0.000000E+00 - 0 0 0 0 94 9.312 3.134 116.959 2 U 3.120000E+02 0.000000E+00 - 0 0 0 0 110 7.979 1.347 116.879 2 U 3.170000E+02 0.000000E+00 - 0 0 0 0 229 7.104 6.585 113.832 2 U 3.210000E+02 0.000000E+00 - 0 0 0 0 190 7.095 3.134 119.449 2 U 3.380000E+02 0.000000E+00 - 0 0 0 0 221 7.829 0.727 122.326 2 U 3.390000E+02 0.000000E+00 - 0 0 0 0 160 8.473 7.979 125.597 2 U 3.500000E+02 0.000000E+00 - 0 0 0 0 21 8.882 0.675 113.688 2 U 3.550000E+02 0.000000E+00 - 0 0 0 0 30 8.882 4.314 113.688 2 U 3.610000E+02 0.000000E+00 - 0 0 0 0 213 8.912 1.859 118.410 2 U 3.660000E+02 0.000000E+00 - 0 0 0 0 2 8.294 3.013 119.102 2 U 3.670000E+02 0.000000E+00 - 0 0 0 0 181 9.727 4.486 109.364 2 U 3.680000E+02 0.000000E+00 - 0 0 0 0 167 7.234 1.508 119.691 2 U 3.720000E+02 0.000000E+00 - 0 0 0 0 223 7.829 0.758 122.326 2 U 3.730000E+02 0.000000E+00 - 0 0 0 0 143 7.905 4.251 107.836 2 U 3.740000E+02 0.000000E+00 - 0 0 0 0 58 6.786 2.482 112.063 2 U 3.770000E+02 0.000000E+00 - 0 0 0 0 180 9.727 8.783 109.364 2 U 3.840000E+02 0.000000E+00 - 0 0 0 0 93 9.312 3.094 116.959 2 U 3.860000E+02 0.000000E+00 - 0 0 0 0 186 7.095 1.800 119.449 2 U 3.920000E+02 0.000000E+00 - 0 0 0 0 33 8.361 4.338 119.859 2 U 3.980000E+02 0.000000E+00 - 0 0 0 0 195 8.514 4.906 125.688 2 U 3.990000E+02 0.000000E+00 - 0 0 0 0 241 8.094 4.906 108.462 2 U 4.010000E+02 0.000000E+00 - 0 0 0 0 142 9.038 8.083 123.772 2 U 4.200000E+02 0.000000E+00 - 0 0 0 0 172 7.234 1.551 119.691 2 U 4.270000E+02 0.000000E+00 - 0 0 0 0 197 8.514 0.866 125.688 2 U 4.470000E+02 0.000000E+00 - 0 0 0 0 92 9.312 3.070 116.959 2 U 4.600000E+02 0.000000E+00 - 0 0 0 0 50 8.196 1.622 128.697 2 U 4.630000E+02 0.000000E+00 - 0 0 0 0 177 9.727 8.882 109.364 2 U 4.700000E+02 0.000000E+00 - 0 0 0 0 43 7.763 4.329 117.603 2 U 4.740000E+02 0.000000E+00 - 0 0 0 0 137 9.038 4.038 123.772 2 U 4.780000E+02 0.000000E+00 - 0 0 0 0 48 8.196 1.558 128.697 2 U 4.790000E+02 0.000000E+00 - 0 0 0 0 86 7.439 2.711 112.063 2 U 4.850000E+02 0.000000E+00 - 0 0 0 0 220 7.829 8.294 122.326 2 U 4.910000E+02 0.000000E+00 - 0 0 0 0 11 7.966 1.942 116.726 2 U 4.970000E+02 0.000000E+00 - 0 0 0 0 136 9.038 1.942 123.772 2 U 5.090000E+02 0.000000E+00 - 0 0 0 0 163 8.473 4.344 125.597 2 U 5.100000E+02 0.000000E+00 - 0 0 0 0 34 8.361 4.558 119.859 2 U 5.140000E+02 0.000000E+00 - 0 0 0 0 146 7.905 7.104 107.836 2 U 5.290000E+02 0.000000E+00 - 0 0 0 0 5 8.294 1.237 119.102 2 U 5.320000E+02 0.000000E+00 - 0 0 0 0 67 8.076 4.427 124.260 2 U 5.320000E+02 0.000000E+00 - 0 0 0 0 209 8.912 3.184 118.410 2 U 5.420000E+02 0.000000E+00 - 0 0 0 0 208 8.912 3.185 118.410 2 U 5.420000E+02 0.000000E+00 - 0 0 0 0 189 7.095 3.070 119.449 2 U 5.470000E+02 0.000000E+00 - 0 0 0 0 7 8.294 2.821 119.102 2 U 5.590000E+02 0.000000E+00 - 0 0 0 0 245 8.083 2.618 111.221 2 U 5.640000E+02 0.000000E+00 - 0 0 0 0 14 7.966 1.714 116.726 2 U 5.750000E+02 0.000000E+00 - 0 0 0 0 98 9.312 1.544 116.959 2 U 5.870000E+02 0.000000E+00 - 0 0 0 0 153 9.289 4.872 121.015 2 U 5.900000E+02 0.000000E+00 - 0 0 0 0 19 7.966 1.551 116.726 2 U 6.220000E+02 0.000000E+00 - 0 0 0 0 198 8.514 1.922 125.688 2 U 6.330000E+02 0.000000E+00 - 0 0 0 0 179 9.727 3.095 109.364 2 U 6.360000E+02 0.000000E+00 - 0 0 0 0 248 8.083 4.194 111.221 2 U 6.390000E+02 0.000000E+00 - 0 0 0 0 35 8.361 3.860 119.859 2 U 6.470000E+02 0.000000E+00 - 0 0 0 0 27 8.882 9.727 113.688 2 U 6.510000E+02 0.000000E+00 - 0 0 0 0 184 9.727 3.758 109.364 2 U 6.560000E+02 0.000000E+00 - 0 0 0 0 12 7.966 1.508 116.726 2 U 6.570000E+02 0.000000E+00 - 0 0 0 0 90 9.312 1.656 116.959 2 U 6.690000E+02 0.000000E+00 - 0 0 0 0 8 8.294 7.829 119.102 2 U 6.710000E+02 0.000000E+00 - 0 0 0 0 149 9.289 2.407 121.015 2 U 6.830000E+02 0.000000E+00 - 0 0 0 0 139 9.038 1.714 123.772 2 U 6.870000E+02 0.000000E+00 - 0 0 0 0 203 8.400 4.492 116.395 2 U 7.000000E+02 0.000000E+00 - 0 0 0 0 25 8.882 0.771 113.688 2 U 7.020000E+02 0.000000E+00 - 0 0 0 0 96 9.312 1.622 116.959 2 U 7.020000E+02 0.000000E+00 - 0 0 0 0 255 7.676 4.521 120.546 2 U 7.030000E+02 0.000000E+00 - 0 0 0 0 22 8.882 3.095 113.688 2 U 7.030000E+02 0.000000E+00 - 0 0 0 0 211 8.912 4.158 118.410 2 U 7.120000E+02 0.000000E+00 - 0 0 0 0 52 8.196 4.872 128.697 2 U 7.290000E+02 0.000000E+00 - 0 0 0 0 151 9.289 0.771 121.015 2 U 7.620000E+02 0.000000E+00 - 0 0 0 0 75 8.081 4.558 108.045 2 U 7.890000E+02 0.000000E+00 - 0 0 0 0 29 8.882 1.011 113.688 2 U 7.920000E+02 0.000000E+00 - 0 0 0 0 100 8.783 2.817 120.475 2 U 8.100000E+02 0.000000E+00 - 0 0 0 0 234 7.104 7.905 113.832 2 U 8.130000E+02 0.000000E+00 - 0 0 0 0 125 8.300 0.780 120.760 2 U 8.240000E+02 0.000000E+00 - 0 0 0 0 148 9.289 4.038 121.015 2 U 8.360000E+02 0.000000E+00 - 0 0 0 0 68 8.076 1.302 124.260 2 U 8.530000E+02 0.000000E+00 - 0 0 0 0 251 8.083 7.676 111.221 2 U 8.610000E+02 0.000000E+00 - 0 0 0 0 227 7.829 4.584 122.326 2 U 8.630000E+02 0.000000E+00 - 0 0 0 0 249 8.083 3.997 111.221 2 U 8.640000E+02 0.000000E+00 - 0 0 0 0 158 8.367 1.855 106.675 2 U 8.740000E+02 0.000000E+00 - 0 0 0 0 141 9.038 2.774 123.772 2 U 8.850000E+02 0.000000E+00 - 0 0 0 0 81 7.963 2.583 118.006 2 U 9.000000E+02 0.000000E+00 - 0 0 0 0 199 8.514 2.886 125.688 2 U 9.070000E+02 0.000000E+00 - 0 0 0 0 103 8.783 2.692 120.475 2 U 9.310000E+02 0.000000E+00 - 0 0 0 0 72 9.010 4.255 111.421 2 U 9.320000E+02 0.000000E+00 - 0 0 0 0 24 8.882 0.881 113.688 2 U 9.320000E+02 0.000000E+00 - 0 0 0 0 64 8.076 1.370 124.260 2 U 9.370000E+02 0.000000E+00 - 0 0 0 0 225 7.829 1.237 122.326 2 U 9.550000E+02 0.000000E+00 - 0 0 0 0 66 8.076 1.502 124.260 2 U 9.730000E+02 0.000000E+00 - 0 0 0 0 196 8.514 2.770 125.688 2 U 9.740000E+02 0.000000E+00 - 0 0 0 0 111 7.979 8.473 116.879 2 U 1.010000E+03 0.000000E+00 - 0 0 0 0 123 8.300 1.922 120.760 2 U 1.020000E+03 0.000000E+00 - 0 0 0 0 256 7.676 8.083 120.546 2 U 1.080000E+03 0.000000E+00 - 0 0 0 0 31 8.361 2.651 119.859 2 U 1.080000E+03 0.000000E+00 - 0 0 0 0 161 8.473 1.347 125.597 2 U 1.080000E+03 0.000000E+00 - 0 0 0 0 144 7.905 3.896 107.836 2 U 1.090000E+03 0.000000E+00 - 0 0 0 0 106 8.783 3.131 120.475 2 U 1.100000E+03 0.000000E+00 - 0 0 0 0 122 8.300 0.866 120.760 2 U 1.100000E+03 0.000000E+00 - 0 0 0 0 182 9.727 5.151 109.364 2 U 1.120000E+03 0.000000E+00 - 0 0 0 0 147 9.289 2.714 121.015 2 U 1.140000E+03 0.000000E+00 - 0 0 0 0 112 7.979 4.589 116.879 2 U 1.140000E+03 0.000000E+00 - 0 0 0 0 165 7.234 4.657 119.691 2 U 1.140000E+03 0.000000E+00 - 0 0 0 0 65 8.076 4.231 124.260 2 U 1.150000E+03 0.000000E+00 - 0 0 0 0 10 7.966 4.657 116.726 2 U 1.160000E+03 0.000000E+00 - 0 0 0 0 228 7.829 1.303 122.326 2 U 1.160000E+03 0.000000E+00 - 0 0 0 0 138 9.038 2.618 123.772 2 U 1.180000E+03 0.000000E+00 - 0 0 0 0 242 8.094 3.934 108.462 2 U 1.180000E+03 0.000000E+00 - 0 0 0 0 216 8.552 4.338 115.606 2 U 1.180000E+03 0.000000E+00 - 0 0 0 0 88 9.312 7.966 116.959 2 U 1.220000E+03 0.000000E+00 - 0 0 0 0 246 8.083 3.740 111.221 2 U 1.230000E+03 0.000000E+00 - 0 0 0 0 176 7.605 7.605 118.215 2 U 1.230000E+03 0.000000E+00 - 0 0 0 0 154 9.289 4.314 121.015 2 U 1.270000E+03 0.000000E+00 - 0 0 0 0 185 9.727 5.253 109.364 2 U 1.330000E+03 0.000000E+00 - 0 0 0 0 17 7.966 3.099 116.726 2 U 1.340000E+03 0.000000E+00 - 0 0 0 0 16 7.966 3.094 116.726 2 U 1.340000E+03 0.000000E+00 - 0 0 0 0 78 7.963 2.745 118.006 2 U 1.340000E+03 0.000000E+00 - 0 0 0 0 15 7.966 3.135 116.726 2 U 1.350000E+03 0.000000E+00 - 0 0 0 0 178 9.727 5.226 109.364 2 U 1.430000E+03 0.000000E+00 - 0 0 0 0 124 8.300 4.001 120.760 2 U 1.520000E+03 0.000000E+00 - 0 0 0 0 108 7.979 3.095 116.879 2 U 1.550000E+03 0.000000E+00 - 0 0 0 0 113 7.979 3.255 116.879 2 U 1.560000E+03 0.000000E+00 - 0 0 0 0 152 9.289 1.872 121.015 2 U 1.610000E+03 0.000000E+00 - 0 0 0 0 13 7.966 9.312 116.726 2 U 1.680000E+03 0.000000E+00 - 0 0 0 0 99 8.783 5.226 120.475 2 U 1.730000E+03 0.000000E+00 - 0 0 0 0 3 8.294 4.231 119.102 2 U 1.740000E+03 0.000000E+00 - 0 0 0 0 26 8.882 4.589 113.688 2 U 1.760000E+03 0.000000E+00 - 0 0 0 0 120 8.065 1.359 126.471 2 U 1.760000E+03 0.000000E+00 - 0 0 0 0 73 9.010 3.801 111.421 2 U 1.850000E+03 0.000000E+00 - 0 0 0 0 254 7.676 2.931 120.546 2 U 1.860000E+03 0.000000E+00 - 0 0 0 0 237 8.571 4.462 115.460 2 U 1.900000E+03 0.000000E+00 - 0 0 0 0 214 8.912 8.912 118.410 2 U 1.990000E+03 0.000000E+00 - 0 0 0 0 156 8.367 4.486 106.675 2 U 2.010000E+03 0.000000E+00 - 0 0 0 0 77 8.081 4.007 108.045 2 U 2.040000E+03 0.000000E+00 - 0 0 0 0 135 9.038 4.657 123.772 2 U 2.050000E+03 0.000000E+00 - 0 0 0 0 102 8.783 5.354 120.475 2 U 2.070000E+03 0.000000E+00 - 0 0 0 0 244 8.094 3.778 108.462 2 U 2.090000E+03 0.000000E+00 - 0 0 0 0 118 8.065 1.482 126.471 2 U 2.210000E+03 0.000000E+00 - 0 0 0 0 114 8.065 1.482 126.471 2 U 2.210000E+03 0.000000E+00 - 0 0 0 0 218 8.552 3.860 115.606 2 U 2.310000E+03 0.000000E+00 - 0 0 0 0 71 9.010 4.462 111.421 2 U 2.380000E+03 0.000000E+00 - 0 0 0 0 238 8.571 3.860 115.460 2 U 2.430000E+03 0.000000E+00 - 0 0 0 0 159 8.473 3.705 125.597 2 U 2.440000E+03 0.000000E+00 - 0 0 0 0 116 8.065 4.492 126.471 2 U 2.540000E+03 0.000000E+00 - 0 0 0 0 219 8.552 3.799 115.606 2 U 2.570000E+03 0.000000E+00 - 0 0 0 0 155 8.367 3.705 106.675 2 U 2.580000E+03 0.000000E+00 - 0 0 0 0 201 8.514 4.001 125.688 2 U 2.720000E+03 0.000000E+00 - 0 0 0 0 76 8.081 3.739 108.045 2 U 2.870000E+03 0.000000E+00 - 0 0 0 0 239 8.571 3.801 115.460 2 U 2.990000E+03 0.000000E+00 - 0 0 0 0 45 8.196 8.196 128.697 2 U 3.170000E+03 0.000000E+00 - 0 0 0 0 205 8.400 8.400 116.395 2 U 3.640000E+03 0.000000E+00 - 0 0 0 0 91 9.312 9.312 116.959 2 U 4.470000E+03 0.000000E+00 - 0 0 0 0 36 7.763 7.763 117.603 2 U 5.280000E+03 0.000000E+00 - 0 0 0 0 57 6.786 7.439 112.063 2 U 5.670000E+03 0.000000E+00 - 0 0 0 0 83 7.439 6.786 112.063 2 U 6.320000E+03 0.000000E+00 - 0 0 0 0 236 7.104 7.104 113.832 2 U 6.800000E+03 0.000000E+00 - 0 0 0 0 145 7.905 7.905 107.836 2 U 7.320000E+03 0.000000E+00 - 0 0 0 0 183 9.727 9.727 109.364 2 U 7.420000E+03 0.000000E+00 - 0 0 0 0 171 7.234 7.234 119.691 2 U 8.110000E+03 0.000000E+00 - 0 0 0 0 193 7.095 7.095 119.449 2 U 8.490000E+03 0.000000E+00 - 0 0 0 0 1 8.294 8.294 119.102 2 U 8.730000E+03 0.000000E+00 - 0 0 0 0 130 6.810 6.810 107.161 2 U 8.870000E+03 0.000000E+00 - 0 0 0 0 226 7.829 7.829 122.326 2 U 9.980000E+03 0.000000E+00 - 0 0 0 0 20 8.882 8.882 113.688 2 U 1.010000E+04 0.000000E+00 - 0 0 0 0 150 9.289 9.289 121.015 2 U 1.050000E+04 0.000000E+00 - 0 0 0 0 101 8.783 8.783 120.475 2 U 1.050000E+04 0.000000E+00 - 0 0 0 0 62 8.076 8.076 124.260 2 U 1.050000E+04 0.000000E+00 - 0 0 0 0 79 7.963 7.963 118.006 2 U 1.060000E+04 0.000000E+00 - 0 0 0 0 56 6.786 6.786 112.063 2 U 1.070000E+04 0.000000E+00 - 0 0 0 0 140 9.038 9.038 123.772 2 U 1.080000E+04 0.000000E+00 - 0 0 0 0 257 7.676 7.676 120.546 2 U 1.190000E+04 0.000000E+00 - 0 0 0 0 162 8.473 8.473 125.597 2 U 1.210000E+04 0.000000E+00 - 0 0 0 0 250 8.083 8.083 111.221 2 U 1.220000E+04 0.000000E+00 - 0 0 0 0 84 7.439 7.439 112.063 2 U 1.250000E+04 0.000000E+00 - 0 0 0 0 117 8.065 8.065 126.471 2 U 1.260000E+04 0.000000E+00 - 0 0 0 0 70 9.010 9.010 111.421 2 U 1.290000E+04 0.000000E+00 - 0 0 0 0 157 8.367 8.367 106.675 2 U 1.470000E+04 0.000000E+00 - 0 0 0 0 217 8.552 8.552 115.606 2 U 1.560000E+04 0.000000E+00 - 0 0 0 0 32 8.361 8.361 119.859 2 U 1.570000E+04 0.000000E+00 - 0 0 0 0 200 8.514 8.514 125.688 2 U 1.570000E+04 0.000000E+00 - 0 0 0 0 240 8.571 8.571 115.460 2 U 1.690000E+04 0.000000E+00 - 0 0 0 0 243 8.094 8.094 108.462 2 U 1.790000E+04 0.000000E+00 - 0 0 0 0 121 8.300 8.300 120.760 2 U 1.930000E+04 0.000000E+00 - 0 0 0 0 9 7.966 7.966 116.726 2 U 2.050000E+04 0.000000E+00 - 0 0 0 0 109 7.979 7.979 116.879 2 U 2.430000E+04 0.000000E+00 - 0 0 0 0 74 8.081 8.081 108.045 2 U 3.600000E+04 0.000000E+00 - 0 0 0 0 900 9.010 8.568 111.421 2 U 7.450000E+02 0.000000E+00 - 0 0 0 0 903 8.882 3.230 113.688 2 U 7.360000E+02 0.000000E+00 - 0 0 0 0 906 7.104 8.375 113.832 2 U 3.700000E+02 0.000000E+00 - 0 0 0 0 907 7.104 4.487 113.832 2 U 2.770000E+02 0.000000E+00 - 0 0 0 0 908 7.966 4.345 116.726 2 U 4.580000E+02 0.000000E+00 - 0 0 0 0 909 7.966 9.660 116.726 2 U 4.730000E+02 0.000000E+00 - 0 0 0 0 911 8.912 1.498 118.410 2 U 1.870000E+02 0.000000E+00 - 0 0 0 0 912 8.294 4.535 119.102 2 U 3.750000E+02 0.000000E+00 - 0 0 0 0 913 8.294 9.257 119.102 2 U 3.340000E+02 0.000000E+00 - 0 0 0 0 914 8.783 4.440 120.475 2 U 4.450000E+02 0.000000E+00 - 0 0 0 0 917 8.065 6.504 126.471 2 U 3.630000E+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 . . 14.0261 ppm . . . 4.701 . . 30899 4 2 . . N 15 N . . 34.999 ppm . . . 119.510 . . 30899 4 3 . . H 1 H . . 14.0261 ppm . . . 4.701 . . 30899 4 stop_ save_