######################### # 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 30749 _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 4.630 8.127 1 U 3.531e+05 0.00e+00 e 0 114 112 0 3 3.254 8.127 1 U 7.376e+05 0.00e+00 e 0 116 112 0 4 3.157 8.127 1 U 3.597e+05 0.00e+00 e 0 117 112 0 8 1.318 7.630 1 U 4.533e+04 0.00e+00 e 0 608 603 0 9 1.450 7.630 1 U 6.426e+05 0.00e+00 e 0 607 603 0 10 1.853 7.630 1 U 7.061e+05 0.00e+00 e 0 611 603 0 11 4.266 7.630 1 U 4.102e+05 0.00e+00 e 0 605 603 0 12 4.630 8.048 1 U 8.137e+04 0.00e+00 e 0 114 135 0 13 3.254 8.048 1 U 9.004e+04 0.00e+00 e 0 116 135 0 14 3.157 8.048 1 U 8.617e+04 0.00e+00 e 0 117 135 0 15 3.839 8.048 1 U 4.404e+05 0.00e+00 e 0 137 135 0 16 2.576 8.048 1 U 5.767e+05 0.00e+00 e 0 145 135 0 17 2.135 8.048 1 U 2.452e+05 0.00e+00 e 0 141 135 0 18 3.612 7.619 1 U 4.808e+05 0.00e+00 e 0 152 150 0 19 2.066 7.619 1 U 8.680e+05 0.00e+00 e 0 154 150 0 20 1.038 7.619 1 U 7.109e+05 0.00e+00 e 0 155 150 0 21 0.913 7.619 1 U 1.093e+05 0.00e+00 e 0 156 150 0 22 2.576 7.619 1 U 3.268e+04 0.00e+00 e 0 145 150 0 23 2.135 7.619 1 U 1.420e+05 0.00e+00 e 0 141 150 0 24 3.839 7.619 1 U 9.975e+04 0.00e+00 e 0 137 150 0 25 3.612 8.003 1 U 9.318e+04 0.00e+00 e 0 152 168 0 26 2.066 8.003 1 U 5.532e+05 0.00e+00 e 0 154 168 0 27 1.038 8.003 1 U 4.685e+04 0.00e+00 e 0 155 168 0 28 0.913 8.003 1 U 1.575e+05 0.00e+00 e 0 156 168 0 29 3.419 8.003 1 U 5.794e+05 0.00e+00 e 0 172 168 0 30 3.064 8.003 1 U 8.094e+05 0.00e+00 e 0 173 168 0 31 4.093 8.003 1 U 2.194e+05 0.00e+00 e 0 170 168 0 32 4.093 8.502 1 U 1.001e+05 0.00e+00 e 0 170 178 0 33 3.419 8.502 1 U 4.386e+05 0.00e+00 e 0 172 178 0 34 3.064 8.502 1 U 2.241e+05 0.00e+00 e 0 173 178 0 35 3.839 8.502 1 U 1.449e+05 0.00e+00 e 0 137 178 0 36 3.563 8.502 1 U 1.549e+05 0.00e+00 e 0 180 178 0 37 1.564 8.502 1 U 2.840e+05 0.00e+00 e 0 182 178 0 38 1.405 8.502 1 U 3.235e+05 0.00e+00 e 0 183 178 0 39 1.339 8.502 1 U 1.836e+05 0.00e+00 e 0 186 178 0 40 1.223 8.502 1 U 4.460e+04 0.00e+00 e 0 187 178 0 41 3.997 8.232 1 U 1.696e+05 0.00e+00 e 0 99 97 0 42 2.397 8.232 1 U 3.199e+05 0.00e+00 e 0 105 97 0 43 2.276 8.232 1 U 2.732e+05 0.00e+00 e 0 106 97 0 45 2.063 8.232 1 U 6.651e+05 0.00e+00 e 0 103 97 0 46 2.397 8.127 1 U 3.541e+04 0.00e+00 e 0 105 112 0 47 2.063 8.127 1 U 5.464e+05 0.00e+00 e 0 103 112 0 48 4.155 7.831 1 U 5.454e+05 0.00e+00 e 0 89 87 0 49 1.485 7.831 1 U 1.193e+06 0.00e+00 e 0 90 87 0 50 1.485 8.232 1 U 1.044e+06 0.00e+00 e 0 90 97 0 51 4.155 8.232 1 U 7.505e+04 0.00e+00 e 0 89 97 0 52 4.269 8.179 1 U 1.501e+05 0.00e+00 e 0 300 298 0 53 1.433 8.179 1 U 8.584e+05 0.00e+00 e 0 301 298 0 54 1.832 8.454 1 U 4.437e+05 0.00e+00 e 0 65 61 0 55 1.627 8.454 1 U 8.654e+04 0.00e+00 e 0 71 61 0 57 1.004 8.179 1 U 1.246e+05 0.00e+00 e 0 285 298 0 58 0.927 8.179 1 U 9.410e+04 0.00e+00 e 0 286 298 0 59 4.059 8.179 1 U 2.419e+05 0.00e+00 e 0 282 298 0 60 1.004 7.583 1 U 6.549e+05 0.00e+00 e 0 285 280 0 61 0.927 7.583 1 U 1.687e+05 0.00e+00 e 0 286 280 0 62 2.111 7.583 1 U 4.774e+05 0.00e+00 e 0 284 280 0 63 2.111 8.179 1 U 8.483e+04 0.00e+00 e 0 284 298 0 64 4.059 7.583 1 U 3.911e+05 0.00e+00 e 0 282 280 0 65 4.617 7.500 1 U 4.571e+05 0.00e+00 e 0 310 308 0 66 2.455 7.500 1 U 3.075e+05 0.00e+00 e 0 316 308 0 67 2.297 7.500 1 U 8.431e+04 0.00e+00 e 0 317 308 0 68 2.070 7.500 1 U 4.286e+05 0.00e+00 e 0 312 308 0 69 1.877 7.500 1 U 1.552e+05 0.00e+00 e 0 313 308 0 70 1.433 7.500 1 U 2.138e+05 0.00e+00 e 0 301 308 0 71 4.269 7.500 1 U 2.885e+05 0.00e+00 e 0 300 308 0 72 4.379 8.463 1 U 1.660e+05 0.00e+00 e 0 325 323 0 73 1.570 8.463 1 U 4.229e+04 0.00e+00 e 0 329 323 0 74 1.712 8.463 1 U 2.318e+05 0.00e+00 e 0 332 323 0 75 4.617 8.463 1 U 1.593e+06 0.00e+00 e 0 310 323 0 76 8.126 8.232 1 U 1.015e+05 0.00e+00 e 0 112 97 0 77 8.231 8.127 1 U 0.000e+00 0.00e+00 - 0 97 112 0 78 8.047 8.127 1 U 3.769e+04 0.00e+00 e 0 135 112 0 79 8.126 8.048 1 U 0.000e+00 0.00e+00 - 0 112 135 0 80 7.618 8.048 1 U 3.084e+05 0.00e+00 e 0 150 135 0 81 8.047 7.619 1 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1.730 1 U 1.583e+04 0.00e+00 e 0 631 634 0 779 1.818 7.236 1 U 4.166e+03 0.00e+00 e 0 6 18 0 780 1.746 7.236 1 U 4.192e+03 0.00e+00 e 0 7 18 0 781 1.615 7.236 1 U 5.259e+04 0.00e+00 e 0 12 18 0 782 3.163 7.236 1 U 3.622e+04 0.00e+00 e 0 16 18 0 783 4.267 7.236 1 U 0.000e+00 0.00e+00 - 0 4 18 0 784 1.612 7.193 1 U 1.301e+04 0.00e+00 e 0 742 748 0 785 1.732 7.193 1 U 0.000e+00 0.00e+00 - 0 737 748 0 786 1.887 7.193 1 U 1.147e+04 0.00e+00 e 0 736 748 0 787 3.178 7.193 1 U 3.136e+05 0.00e+00 e 0 746 748 0 788 4.376 7.193 1 U 0.000e+00 0.00e+00 - 0 734 748 0 789 3.178 8.130 1 U 1.613e+05 0.00e+00 e 0 746 732 0 790 1.729 8.042 1 U 4.431e+05 0.00e+00 e 0 586 577 0 791 4.221 1.730 1 U 9.913e+04 0.00e+00 e 0 579 586 0 792 3.254 1.730 1 U 9.571e+04 0.00e+00 e 0 589 586 0 793 3.150 1.730 1 U 1.759e+05 0.00e+00 e 0 590 586 0 794 3.254 1.826 1 U 1.243e+05 0.00e+00 e 0 589 585 0 795 3.150 1.826 1 U 9.765e+04 0.00e+00 e 0 590 585 0 796 3.150 1.919 1 U 1.979e+05 0.00e+00 e 0 590 582 0 797 3.254 1.919 1 U 4.791e+04 0.00e+00 e 0 589 582 0 798 3.254 2.009 1 U 1.460e+04 0.00e+00 e 0 589 581 0 799 3.150 2.009 1 U 4.219e+03 0.00e+00 e 0 590 581 0 800 2.008 1.730 1 U 1.260e+05 0.00e+00 e 0 581 586 0 801 1.918 1.730 1 U 1.206e+05 0.00e+00 e 0 582 586 0 802 1.825 1.730 1 U 1.088e+06 0.00e+00 e 0 585 586 0 803 3.254 7.523 1 U 2.953e+05 0.00e+00 e 0 589 593 0 804 3.150 7.523 1 U 2.114e+05 0.00e+00 e 0 590 593 0 805 2.008 7.523 1 U 8.296e+03 0.00e+00 e 0 581 593 0 806 1.918 7.523 1 U 1.141e+05 0.00e+00 e 0 582 593 0 807 1.825 7.523 1 U 4.401e+04 0.00e+00 e 0 585 593 0 808 1.729 7.523 1 U 1.782e+05 0.00e+00 e 0 586 593 0 809 3.254 8.042 1 U 6.030e+04 0.00e+00 e 0 589 577 0 810 3.150 8.042 1 U 4.963e+04 0.00e+00 e 0 590 577 0 811 4.035 8.199 1 U 8.225e+03 0.00e+00 e 0 549 562 0 812 4.266 8.009 1 U 1.349e+05 0.00e+00 e 0 605 666 0 813 3.959 7.917 1 U 2.294e+05 0.00e+00 e 0 391 451 0 814 3.839 1.565 1 U 7.208e+04 0.00e+00 e 0 137 182 0 815 3.839 1.406 1 U 3.190e+04 0.00e+00 e 0 137 183 0 816 3.839 1.340 1 U 3.494e+04 0.00e+00 e 0 137 186 0 817 3.839 1.224 1 U 1.860e+04 0.00e+00 e 0 137 187 0 818 3.612 1.730 1 U 1.257e+05 0.00e+00 e 0 152 208 0 819 3.612 1.640 1 U 1.169e+05 0.00e+00 e 0 152 209 0 820 3.995 7.439 1 U 2.369e+05 0.00e+00 e 0 0 0 0 821 3.989 7.619 1 U 1.154e+05 0.00e+00 e 0 0 0 0 822 4.038 7.631 1 U 2.099e+05 0.00e+00 e 0 0 0 0 823 4.348 7.900 1 U 2.018e+05 0.00e+00 e 0 0 0 0 824 4.227 7.918 1 U 3.320e+05 0.00e+00 e 0 0 0 0 825 3.608 8.042 1 U 5.032e+04 0.00e+00 e 0 0 0 0 826 4.048 8.126 1 U 1.672e+05 0.00e+00 e 0 0 0 0 827 3.695 8.340 1 U 7.647e+04 0.00e+00 e 0 0 0 0 828 3.749 8.357 1 U 1.554e+05 0.00e+00 e 0 0 0 0 829 4.245 8.454 1 U 1.533e+05 0.00e+00 e 0 47 61 0 830 4.138 8.454 1 U 9.927e+04 0.00e+00 e 0 39 61 0 831 3.928 8.454 1 U 2.731e+05 0.00e+00 e 0 40 61 0 832 0.941 8.342 1 U 4.659e+04 0.00e+00 e 0 362 425 0 833 1.034 8.342 1 U 1.346e+04 0.00e+00 e 0 361 425 0 834 2.067 8.478 1 U 8.725e+04 0.00e+00 e 0 0 0 0 835 1.932 8.454 1 U 2.236e+05 0.00e+00 e 0 54 61 0 836 2.190 8.454 1 U 7.968e+04 0.00e+00 e 0 49 61 0 837 1.894 8.403 1 U 3.224e+05 0.00e+00 e 0 0 0 0 838 2.344 8.357 1 U 1.988e+05 0.00e+00 e 0 0 0 0 839 1.708 8.340 1 U 1.066e+05 0.00e+00 e 0 0 0 0 840 1.873 7.968 1 U 4.919e+05 0.00e+00 e 0 670 692 0 841 1.431 7.583 1 U 9.241e+04 0.00e+00 e 0 0 0 0 842 7.911 8.202 1 U 3.279e+05 0.00e+00 e 0 0 0 0 843 8.034 8.201 1 U 2.848e+05 0.00e+00 e 0 0 0 0 844 4.389 6.987 1 U 7.646e+04 0.00e+00 e 0 0 0 0 845 4.004 6.761 1 U 1.770e+05 0.00e+00 e 0 0 0 0 846 2.542 6.796 1 U 1.983e+04 0.00e+00 e 0 0 0 0 847 0.936 7.292 1 U 1.021e+05 0.00e+00 e 0 0 0 0 848 1.928 0.683 1 U 2.886e+05 0.00e+00 e 0 0 0 0 849 2.193 0.685 1 U 2.907e+05 0.00e+00 e 0 0 0 0 850 2.348 0.682 1 U 1.219e+05 0.00e+00 e 0 0 0 0 851 2.517 0.683 1 U 2.276e+05 0.00e+00 e 0 0 0 0 852 4.228 1.079 1 U 2.050e+05 0.00e+00 e 0 0 0 0 853 3.992 1.041 1 U 2.600e+05 0.00e+00 e 0 0 0 0 854 3.929 1.038 1 U 5.199e+04 0.00e+00 e 0 0 0 0 855 3.154 0.939 1 U 2.135e+05 0.00e+00 e 0 0 0 0 856 3.112 0.912 1 U 1.571e+05 0.00e+00 e 0 0 0 0 858 2.128 8.454 1 U 1.703e+04 0.00e+00 e 0 53 61 0 859 1.836 8.454 1 U 7.258e+04 0.00e+00 e 0 50 61 0 860 4.245 2.191 1 U 5.794e+05 0.00e+00 e 0 47 49 0 861 4.245 2.129 1 U 3.545e+05 0.00e+00 e 0 47 53 0 862 4.245 1.933 1 U 1.781e+05 0.00e+00 e 0 47 54 0 863 4.245 1.837 1 U 0.000e+00 0.00e+00 - 0 47 50 0 864 2.190 2.129 1 U 8.427e+05 0.00e+00 e 0 49 53 0 865 2.190 1.933 1 U 9.015e+05 0.00e+00 e 0 49 54 0 866 2.190 1.837 1 U 8.192e+04 0.00e+00 e 0 49 50 0 867 2.128 1.837 1 U 1.216e+05 0.00e+00 e 0 53 50 0 868 2.128 1.933 1 U 8.980e+05 0.00e+00 e 0 53 54 0 869 1.932 1.837 1 U 2.334e+05 0.00e+00 e 0 54 50 0 875 3.009 8.584 1 U 2.294e+05 0.00e+00 e 0 481 486 0 879 3.612 2.067 1 U 3.879e+05 0.00e+00 e 0 152 154 0 880 0.859 7.812 1 U 5.054e+04 0.00e+00 e 0 213 204 0 881 4.059 2.112 1 U 6.289e+05 0.00e+00 e 0 282 284 0 882 2.455 2.071 1 U 1.657e+05 0.00e+00 e 0 316 312 0 883 2.455 1.878 1 U 3.312e+05 0.00e+00 e 0 316 313 0 884 2.297 2.071 1 U 2.478e+05 0.00e+00 e 0 317 312 0 885 2.297 1.878 1 U 1.774e+05 0.00e+00 e 0 317 313 0 886 4.379 3.155 1 U 5.624e+04 0.00e+00 e 0 325 337 0 887 3.749 2.360 1 U 7.676e+04 0.00e+00 e 0 521 523 0 888 4.221 3.255 1 U 1.217e+05 0.00e+00 e 0 579 589 0 889 4.221 3.151 1 U 4.717e+04 0.00e+00 e 0 579 590 0 890 3.254 3.151 1 U 6.880e+05 0.00e+00 e 0 589 590 0 891 3.966 3.165 1 U 6.293e+04 0.00e+00 e 0 668 680 0 892 2.779 1.340 1 U 1.705e+05 0.00e+00 e 0 191 186 0 894 1.450 0.305 1 U 4.266e+05 0.00e+00 e 0 607 613 0 895 2.511 8.519 1 U 4.463e+04 0.00e+00 e 0 830 2 0 896 2.021 8.519 1 U 4.731e+04 0.00e+00 e 0 826 2 0 897 4.348 2.511 1 U 2.053e+05 0.00e+00 e 0 822 830 0 898 4.348 2.021 1 U 0.000e+00 0.00e+00 - 0 822 826 0 899 2.511 2.021 1 U 1.647e+06 0.00e+00 e 0 830 826 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 . . 9.997 ppm . . . 4.769 . . 30749 1 2 . . H 1 H . . 9.997 ppm . . . 4.769 . . 30749 1 stop_ save_