######################### # Spectral peak lists # ######################### save_n.peaks _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode n.peaks _Spectral_peak_list.Entry_ID 19312 _Spectral_peak_list.ID 1 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $hr4783b.009 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 7 _Spectral_peak_list.Experiment_name '3D simutaneous 13C-aromatic,13C-aliphatic,15N edited 1H-1H NOESY' _Spectral_peak_list.Number_of_spectral_dimensions 3 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; # Number of dimensions 3 #INAME 1 H1 #INAME 2 H1 #INAME 3 N15 #CYANAFORMAT HhN 1 8.250 8.242 122.407 0 U 9.152e+04 0.00e+00 - 0 0 0 0 0 2 8.282 4.297 122.593 0 U 1.169e+04 0.00e+00 - 0 0 0 0 0 3 8.282 1.601 122.607 0 U 4.607e+03 0.00e+00 - 0 614 619 613 0 4 7.795 4.024 120.563 0 U 4.654e+03 0.00e+00 - 0 499 501 498 0 5 7.791 3.888 122.200 0 U 4.257e+03 0.00e+00 - 0 128 125 127 0 6 7.790 0.923 122.166 0 U 1.674e+03 0.00e+00 - 0 128 847 127 0 7 7.791 0.740 122.188 0 U 2.037e+03 0.00e+00 - 0 128 133 127 0 8 7.792 0.263 122.135 0 U 1.283e+03 0.00e+00 - 0 0 0 0 0 9 7.373 4.999 113.544 0 U 1.056e+03 0.00e+00 - 0 142 144 141 0 10 7.365 4.525 112.977 0 U 2.398e+03 0.00e+00 - 0 554 488 553 0 11 7.368 4.012 113.580 0 U 7.753e+03 0.00e+00 - 0 142 130 141 0 12 7.367 0.903 112.991 0 U 5.902e+03 0.00e+00 - 0 554 1006 553 0 13 7.370 0.268 113.571 0 U 1.483e+03 0.00e+00 - 0 0 0 0 0 14 8.847 7.064 123.016 0 U 1.946e+03 0.00e+00 - 0 151 993 150 0 15 8.851 6.317 123.002 0 U 8.020e+02 0.00e+00 - 0 151 997 150 0 16 8.847 5.000 123.033 0 U 7.555e+03 0.00e+00 - 0 151 144 150 0 17 8.845 4.426 122.981 0 U 1.804e+03 0.00e+00 - 0 151 153 150 0 18 8.845 4.277 123.043 0 U 1.166e+03 0.00e+00 - 0 151 190 150 0 19 8.846 3.472 123.034 0 U 6.179e+03 0.00e+00 - 0 0 0 0 0 20 8.847 3.015 123.039 0 U 3.450e+03 0.00e+00 - 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0 971 884 972 0 264 7.670 2.321 115.497 0 U 1.618e+03 0.00e+00 - 0 356 879 355 0 266 8.186 2.010 107.426 0 U 6.006e+02 0.00e+00 - 0 368 361 367 0 267 8.186 2.227 107.426 0 U 7.477e+02 0.00e+00 - 0 0 0 0 0 268 8.186 4.092 107.426 0 U 6.642e+02 0.00e+00 - 0 368 351 367 0 269 8.250 7.762 122.429 0 U 1.071e+03 0.00e+00 - 0 374 1049 373 0 270 8.250 7.486 122.429 0 U 6.552e+02 0.00e+00 - 0 374 971 373 0 271 8.513 1.865 114.800 0 U 6.867e+02 0.00e+00 - 0 399 391 398 0 272 8.515 3.017 114.809 0 U 6.351e+02 0.00e+00 - 0 399 876 398 0 273 8.515 9.142 114.809 0 U 7.788e+02 0.00e+00 - 0 399 291 398 0 274 9.818 3.121 121.864 0 U 9.523e+02 0.00e+00 - 0 410 896 409 0 275 9.818 0.760 121.864 0 U 5.132e+02 0.00e+00 - 0 410 893 409 0 276 7.848 8.151 118.528 0 U 6.693e+02 0.00e+00 - 0 419 431 418 0 277 7.848 3.214 118.528 0 U 5.100e+02 0.00e+00 - 0 419 424 418 0 278 7.526 2.702 114.228 0 U 7.688e+02 0.00e+00 - 0 974 423 975 0 279 8.173 7.848 119.132 0 U 8.924e+02 0.00e+00 - 0 431 419 430 0 280 9.307 2.242 109.645 0 U 5.694e+02 0.00e+00 - 0 447 403 446 0 281 7.838 0.841 119.827 0 U 6.512e+02 0.00e+00 - 0 0 0 0 0 282 7.838 7.325 119.827 0 U 1.142e+03 0.00e+00 - 0 467 983 466 0 283 7.848 7.325 117.089 0 U 9.236e+02 0.00e+00 - 0 486 983 485 0 284 7.795 1.514 120.513 0 U 5.890e+02 0.00e+00 - 0 499 908 498 0 285 7.794 1.628 120.398 0 U 5.728e+02 0.00e+00 - 0 499 911 498 0 286 8.534 4.629 108.589 0 U 8.526e+02 0.00e+00 - 0 548 534 547 0 287 7.365 4.128 112.990 0 U 1.323e+03 0.00e+00 - 0 554 551 553 0 288 8.753 3.240 123.228 0 U 1.301e+03 0.00e+00 - 0 0 0 0 0 289 8.273 0.870 122.589 0 U 7.856e+02 0.00e+00 - 0 614 941 613 0 290 8.329 4.659 119.065 0 U 3.098e+03 0.00e+00 - 0 314 293 313 0 291 6.976 4.335 123.435 0 U 6.633e+02 0.00e+00 - 0 253 255 252 0 292 9.996 0.098 127.985 0 U 6.351e+02 0.00e+00 - 0 989 846 990 0 293 8.852 4.854 121.087 0 U 2.442e+03 0.00e+00 - 0 337 339 336 0 294 8.282 2.187 122.599 0 U 1.333e+03 0.00e+00 - 0 614 605 613 0 295 8.250 4.287 122.429 0 U 1.881e+03 0.00e+00 - 0 374 370 373 0 ; loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 all . 9000.9 . . . 19312 1 2 H 1 all . 9000.9 . . . 19312 1 3 N 15 amide . 3954.9 . . . 19312 1 stop_ save_ ######################### # Spectral peak lists # ######################### save_cali.peaks _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode cali.peaks _Spectral_peak_list.Entry_ID 19312 _Spectral_peak_list.ID 2 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $hr4783b.009 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 7 _Spectral_peak_list.Experiment_name '3D simutaneous 13C-aromatic,13C-aliphatic,15N edited 1H-1H NOESY' _Spectral_peak_list.Number_of_spectral_dimensions . _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; # Number of dimensions 3 #INAME 1 H1 #INAME 2 H1 #INAME 3 C13 #CYANAFORMAT HhC 1 4.446 2.017 55.519 0 U 7.562e+02 0.00e+00 - 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0 741 739 740 0 932 1.196 4.296 21.626 0 U -2.905e+03 0.00e+00 - 0 965 739 964 0 933 1.794 4.119 33.490 0 U -8.730e+02 0.00e+00 - 0 1040 1029 1026 0 934 1.794 1.399 33.490 0 U -3.127e+03 0.00e+00 - 0 1040 1043 1026 0 935 1.684 4.046 29.022 0 U -6.969e+02 0.00e+00 - 0 1062 501 907 0 936 4.350 8.129 55.927 0 U 1.401e+03 0.00e+00 - 0 749 770 748 0 938 0.850 4.138 24.821 0 U -1.085e+03 0.00e+00 - 0 901 433 898 0 939 2.044 2.803 17.383 0 U -1.928e+03 0.00e+00 - 0 1001 905 1002 0 940 4.640 4.267 57.090 0 U 1.384e+03 0.00e+00 - 0 269 412 268 0 941 4.411 2.122 55.731 0 U 2.156e+03 0.00e+00 - 0 724 727 723 0 942 4.411 2.006 55.731 0 U 2.075e+03 0.00e+00 - 0 0 0 0 0 943 3.010 -0.755 31.148 0 U -3.415e+02 0.00e+00 - 0 0 0 0 0 944 0.859 1.863 12.996 0 U -1.083e+03 0.00e+00 - 0 959 712 956 0 945 4.436 6.317 59.612 0 U 1.348e+03 0.00e+00 - 0 153 997 152 0 946 4.436 1.443 59.544 0 U 8.743e+02 0.00e+00 - 0 153 164 152 0 948 3.801 4.996 50.257 0 U 5.942e+02 0.00e+00 - 0 890 388 887 0 949 2.256 1.443 36.004 0 U -5.441e+02 0.00e+00 - 0 884 164 883 0 950 5.005 0.741 62.680 0 U 7.316e+02 0.00e+00 - 0 388 893 387 0 951 3.211 1.678 39.645 0 U -6.059e+02 0.00e+00 - 0 471 1015 470 0 952 1.701 3.209 32.844 0 U -7.551e+02 0.00e+00 - 0 1015 471 30 0 953 4.289 7.710 45.405 0 U -6.202e+02 0.00e+00 - 0 370 356 369 0 954 3.629 1.235 51.710 0 U 6.099e+02 0.00e+00 - 0 935 1013 933 0 955 2.042 7.476 29.080 0 U -6.232e+02 0.00e+00 - 0 882 971 377 0 ; loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 all . 9000.9 . . . 19312 2 2 H 1 all . 9000.9 . . . 19312 2 3 C 13 cali . 7204 . . . 19312 2 stop_ save_ ######################### # Spectral peak lists # ######################### save_caro.peaks _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode caro.peaks _Spectral_peak_list.Entry_ID 19312 _Spectral_peak_list.ID 3 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $hr4783b.009 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 7 _Spectral_peak_list.Experiment_name '3D simutaneous 13C-aromatic,13C-aliphatic,15N edited 1H-1H NOESY' _Spectral_peak_list.Number_of_spectral_dimensions 3 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; # Number of dimensions 3 #INAME 1 H1 #INAME 2 H1 #INAME 3 C13 #CYANAFORMAT HhC 1 7.053 9.987 114.477 0 U -1.618e+03 0.00e+00 - 0 991 989 992 0 2 7.051 5.096 114.440 0 U -1.562e+03 0.00e+00 - 0 991 215 992 0 3 7.053 0.752 114.486 0 U -7.426e+02 0.00e+00 - 0 991 133 992 0 4 7.179 9.988 126.699 0 U 6.902e+03 0.00e+00 - 0 987 989 988 0 5 7.179 8.405 126.653 0 U 2.046e+03 0.00e+00 - 0 987 267 988 0 6 7.178 3.131 126.764 0 U 1.449e+03 0.00e+00 - 0 987 272 988 0 7 7.180 3.019 126.708 0 U 2.919e+03 0.00e+00 - 0 987 271 988 0 8 7.179 0.101 126.743 0 U 7.527e+02 0.00e+00 - 0 987 846 988 0 9 7.186 -0.775 126.599 0 U 8.341e+02 0.00e+00 - 0 987 859 988 0 10 7.071 8.837 123.403 0 U -1.863e+03 0.00e+00 - 0 993 151 994 0 11 7.070 6.318 123.479 0 U -1.693e+03 0.00e+00 - 0 993 997 994 0 12 7.069 5.013 123.449 0 U -2.171e+03 0.00e+00 - 0 993 144 994 0 13 7.073 1.175 123.419 0 U -1.253e+03 0.00e+00 - 0 993 851 994 0 14 6.319 7.057 119.282 0 U -1.504e+03 0.00e+00 - 0 997 993 1000 0 15 6.314 4.437 119.303 0 U -1.271e+03 0.00e+00 - 0 997 153 1000 0 16 6.318 3.026 119.182 0 U -1.015e+03 0.00e+00 - 0 997 155 1000 0 17 7.296 9.129 120.033 0 U -9.256e+02 0.00e+00 - 0 995 291 996 0 18 7.295 8.503 120.108 0 U -9.625e+02 0.00e+00 - 0 995 399 996 0 19 7.296 4.637 119.994 0 U -1.620e+03 0.00e+00 - 0 995 269 996 0 20 7.294 3.139 120.179 0 U -1.567e+03 0.00e+00 - 0 995 272 996 0 21 7.296 3.023 119.986 0 U -7.239e+02 0.00e+00 - 0 995 271 996 0 22 7.305 1.878 120.110 0 U -7.655e+02 0.00e+00 - 0 995 391 996 0 23 7.295 1.785 120.300 0 U -7.245e+02 0.00e+00 - 0 995 390 996 0 24 7.326 7.833 133.845 0 U 2.245e+03 0.00e+00 - 0 0 0 0 0 25 7.327 6.596 133.816 0 U 1.208e+04 0.00e+00 - 0 983 985 984 0 26 7.326 5.520 133.816 0 U 1.061e+03 0.00e+00 - 0 983 998 984 0 27 7.325 4.530 133.882 0 U 1.292e+03 0.00e+00 - 0 983 488 984 0 28 7.329 4.070 133.838 0 U 1.909e+03 0.00e+00 - 0 983 469 984 0 29 7.327 3.202 133.821 0 U 1.072e+04 0.00e+00 - 0 983 471 984 0 30 7.328 2.885 133.867 0 U 1.398e+03 0.00e+00 - 0 983 1016 984 0 31 7.324 1.232 133.676 0 U 8.713e+02 0.00e+00 - 0 983 1013 984 0 32 7.329 0.897 133.800 0 U 1.231e+03 0.00e+00 - 0 0 0 0 0 33 7.330 0.772 133.857 0 U 9.425e+02 0.00e+00 - 0 983 1014 984 0 34 6.602 7.320 118.549 0 U -1.479e+04 0.00e+00 - 0 985 983 986 0 35 6.604 3.634 118.558 0 U -1.846e+03 0.00e+00 - 0 985 935 986 0 36 6.604 3.119 118.513 0 U -1.827e+03 0.00e+00 - 0 985 1010 986 0 37 6.603 2.891 118.521 0 U -1.313e+03 0.00e+00 - 0 0 0 0 0 38 6.601 2.684 118.554 0 U -1.124e+03 0.00e+00 - 0 985 921 986 0 39 6.602 0.903 118.551 0 U -8.110e+03 0.00e+00 - 0 985 1006 986 0 40 6.608 0.769 118.497 0 U -8.216e+02 0.00e+00 - 0 0 0 0 0 41 7.058 -0.785 114.466 0 U -6.016e+02 0.00e+00 - 0 991 859 992 0 42 7.053 6.318 114.469 0 U -8.259e+02 0.00e+00 - 0 991 997 992 0 43 7.053 5.012 114.469 0 U -8.413e+02 0.00e+00 - 0 991 144 992 0 44 7.053 8.844 114.469 0 U -5.044e+02 0.00e+00 - 0 991 151 992 0 45 7.071 5.091 123.425 0 U -2.108e+03 0.00e+00 - 0 993 215 994 0 46 7.058 3.472 123.367 0 U -6.995e+02 0.00e+00 - 0 0 0 0 0 47 7.327 2.679 133.838 0 U 6.021e+02 0.00e+00 - 0 983 921 984 0 48 7.327 4.601 133.838 0 U 7.358e+02 0.00e+00 - 0 983 567 984 0 49 7.335 8.761 133.748 0 U 8.291e+02 0.00e+00 - 0 983 27 984 0 50 6.603 3.208 118.521 0 U -1.101e+03 0.00e+00 - 0 985 471 986 0 51 5.524 4.079 120.819 0 U -7.266e+02 0.00e+00 - 0 998 468 999 0 52 7.629 0.659 137.907 0 U 4.972e+02 0.00e+00 - 0 1079 918 1081 0 53 7.633 0.725 137.907 0 U 5.086e+02 0.00e+00 - 0 1079 919 1081 0 54 5.519 8.354 120.998 0 U -6.343e+02 0.00e+00 - 0 998 532 999 0 55 5.521 7.304 120.925 0 U -5.519e+02 0.00e+00 - 0 998 983 999 0 ; loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 all . 9000.9 . . . 19312 3 2 H 1 all . 9000.9 . . . 19312 3 3 C 13 caro . 7204 . . . 19312 3 stop_ save_