######################### # 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 27586 _Spectral_peak_list.ID 1 _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.Experiment_ID 1 _Spectral_peak_list.Experiment_name '5D HACACONH' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 5 _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 ; # 5D HACACONH assigned peak list # F1(Ha,t1) -> F2(Ca,t2) -> F2(C=O,t3) # -> F3(N,t4) -> F1(NH,t5) # Peak# F5 F4 F3 F2 F1 Intensity Assignment # Assignment: Residue number corresponding to an amide group H(F5)/N(F4) 1 8.490 119.671 176.314 55.959 4.070 1.961e+11 103 2 8.456 120.804 176.935 62.949 4.193 2.395e+11 109 3 8.446 122.866 174.632 58.013 4.182 3.589e+11 130 4 8.442 124.959 175.986 62.128 3.825 3.634e+11 83 5 8.440 123.750 175.721 62.025 3.758 1.735e+11 50 6 8.424 112.113 176.695 62.506 3.822 3.100e+11 67 7 8.392 121.486 173.884 61.602 4.121 1.779e+11 65 8 8.277 109.403 176.835 56.646 3.959 2.180e+11 132 9 8.311 109.479 176.808 56.600 3.986 4.327e+11 36 10 8.357 109.735 176.711 56.413 4.035 3.521e+11 111 11 8.303 109.710 176.888 56.619 3.988 2.783e+11 47 12 8.332 109.574 176.873 56.602 3.990 1.521e+11 14 13 8.381 110.201 176.892 56.563 4.006 2.594e+11 84 14 8.393 121.238 176.738 62.782 4.090 4.360e+11 139 15 8.392 122.160 175.837 55.463 4.042 3.122e+11 110 16 8.374 125.574 175.570 61.770 3.754 3.206e+11 119 17 8.367 107.645 178.358 52.525 4.059 2.735e+11 86 18 8.363 110.025 176.429 55.907 4.046 1.250e+11 25 19 8.355 123.140 174.599 58.159 4.220 1.764e+11 43 20 8.362 127.888 175.766 61.848 3.846 3.793e+11 53 21 8.354 109.276 177.870 55.128 4.073 2.533e+11 101 22 8.351 121.140 175.116 53.022 4.519 2.434e+11 104 23 8.349 116.313 176.757 62.940 4.204 2.992e+11 129 24 8.300 121.394 176.513 56.369 4.040 1.900e+11 24 25 8.292 121.396 176.271 56.488 3.961 1.964e+11 62 26 8.279 120.811 176.232 56.288 4.014 2.300e+11 98 27 8.332 121.687 176.366 56.283 4.038 4.100e+11 35 28 8.294 122.391 176.556 56.416 3.946 2.139e+11 58 29 8.345 121.581 176.408 56.404 4.031 2.919e+11 131 30 8.309 121.801 176.526 56.283 4.011 1.646e+11 13 31 8.344 123.547 174.492 61.741 4.095 2.351e+11 34 32 8.338 123.402 176.354 56.098 3.956 1.842e+11 97 33 8.251 123.350 174.472 61.969 4.026 2.295e+11 60 34 8.220 123.454 174.511 62.070 4.024 1.731e+11 23 35 8.295 123.451 174.425 61.723 4.063 2.807e+11 45 36 8.288 127.786 175.700 62.146 3.790 2.703e+11 56 37 8.312 128.225 175.813 62.242 3.758 2.520e+11 17 38 8.265 127.780 175.856 62.082 3.735 2.728e+11 78 39 8.309 110.851 174.745 61.662 4.120 2.315e+11 73 40 8.297 122.845 175.789 55.472 4.029 2.627e+11 80 41 8.303 127.174 176.174 62.378 3.773 2.758e+11 27 42 8.294 109.391 176.994 56.670 3.925 1.370e+11 7 43 8.291 121.908 177.014 54.732 4.146 3.718e+11 114 44 8.284 123.511 175.304 55.415 3.977 3.577e+11 127 45 8.272 126.686 176.087 60.750 3.881 3.443e+11 113 46 8.273 120.216 177.956 52.464 4.032 2.920e+11 28 47 8.262 121.459 175.226 53.163 4.495 2.690e+11 123 48 8.261 118.930 176.803 63.378 4.066 2.731e+11 121 49 8.263 126.075 175.272 61.849 3.693 2.628e+11 96 50 8.246 119.903 177.497 52.147 4.037 2.627e+11 79 51 8.203 120.498 177.763 52.324 3.996 1.588e+11 12 52 8.243 120.501 177.639 52.230 4.032 2.755e+11 57 53 8.247 124.914 176.170 62.257 3.792 3.655e+11 71 54 8.232 123.295 174.411 58.186 4.181 9.028e+10 10 55 8.230 127.062 173.915 61.768 4.058 3.641e+11 76 56 8.229 121.048 175.723 56.212 3.980 3.868e+11 115 57 8.221 123.199 175.742 62.393 3.699 1.731e+11 4 58 8.228 123.521 175.417 62.052 3.731 8.574e+10 - 59 8.207 121.892 176.772 56.522 3.957 2.209e+11 21 60 8.215 127.745 176.112 61.167 3.873 3.678e+11 89 61 8.209 119.825 176.069 54.171 4.354 2.114e+11 99 62 8.206 119.679 178.032 52.415 3.997 2.188e+11 20 63 8.204 125.147 176.248 55.996 4.058 6.683e+10 - 64 8.162 124.926 176.289 56.005 4.052 1.712e+11 11 65 8.197 107.279 178.325 52.474 4.025 1.855e+11 31 66 8.207 125.251 176.027 62.099 3.839 4.521e+10 - 67 8.197 116.260 177.505 54.905 4.133 9.629e+10 9 68 8.182 110.203 174.985 61.821 4.040 2.249e+11 93 69 8.179 123.426 177.499 52.189 4.004 1.905e+11 18 70 8.156 123.057 177.592 52.108 3.983 2.663e+11 91 71 8.115 122.792 177.581 52.335 4.000 2.650e+11 30 72 8.172 118.084 176.125 61.993 3.937 2.033e+11 72 73 8.161 118.317 176.398 62.204 3.900 2.920e+11 75 74 8.169 117.582 176.180 62.239 3.905 2.884e+11 64 75 8.175 124.666 176.481 56.598 3.921 2.681e+11 29 76 8.162 122.605 174.273 61.719 4.102 3.035e+11 82 77 8.153 124.795 176.283 62.394 3.794 3.063e+11 16 78 8.156 120.397 176.571 62.760 4.228 2.646e+11 118 79 8.155 116.351 176.534 56.115 4.126 2.815e+11 81 80 8.153 121.526 175.805 55.519 4.101 2.442e+11 63 81 8.141 122.254 175.788 55.120 4.148 1.063e+11 6 82 8.158 122.537 175.875 55.554 4.059 3.698e+11 100 83 8.157 124.555 175.885 62.107 3.785 3.019e+11 49 84 8.150 125.484 175.741 62.168 3.753 2.300e+11 38 85 8.150 122.782 177.754 52.405 3.960 2.459e+11 19 86 8.134 122.003 176.506 54.705 4.081 1.819e+11 39 87 8.134 123.697 173.969 44.842 3.619 -1.856e+11 85 88 8.117 121.636 175.600 53.943 4.365 2.556e+11 116 89 8.117 125.110 174.887 57.316 4.345 3.527e+11 137 90 8.129 115.199 173.796 44.724 3.594 -1.733e+11 42 91 8.117 120.019 175.687 53.948 4.525 1.630e+11 3 92 8.095 121.967 175.679 57.709 4.413 1.497e+11 5 93 8.113 122.337 175.599 57.869 4.292 3.124e+11 134 94 8.113 121.355 174.746 55.180 3.979 2.809e+11 135 95 8.115 108.358 174.497 44.911 3.640 -5.466e+11 68 96 8.104 120.309 175.061 52.812 4.618 2.651e+11 66 97 8.049 114.949 176.725 56.202 4.176 2.606e+11 44 98 8.078 115.374 176.822 56.213 4.111 2.099e+11 59 99 8.103 115.083 176.852 55.990 4.179 2.739e+11 33 100 8.099 122.594 174.374 61.661 4.067 2.660e+11 55 101 8.101 124.082 175.937 56.614 3.923 2.751e+11 124 102 8.095 122.875 175.230 57.385 4.453 6.550e+10 - 103 8.087 114.296 177.694 52.096 4.169 2.157e+11 54 104 8.076 120.019 177.512 51.969 4.101 4.633e+11 70 105 8.080 120.456 173.930 44.859 3.588 -1.819e+11 102 106 8.070 123.006 177.426 52.277 3.985 2.882e+11 90 107 8.075 119.905 175.503 54.002 4.512 7.954e+10 - 108 8.063 122.402 174.561 58.138 4.243 3.159e+11 88 109 8.034 115.290 174.137 44.855 3.633 -3.597e+11 87 110 8.040 123.517 173.558 44.607 3.607 -4.496e+11 69 111 8.016 123.419 175.190 57.499 4.303 2.710e+11 126 112 8.006 114.717 176.973 56.464 4.075 1.561e+11 22 113 8.005 124.698 173.243 44.565 3.585 -5.344e+11 107 114 7.995 118.733 176.034 54.246 4.402 2.214e+11 122 115 7.997 119.532 177.439 52.113 4.098 2.842e+11 77 116 8.001 120.388 174.037 44.902 3.606 -1.417e+11 32 117 7.958 122.818 175.427 57.599 4.389 1.615e+11 40 118 7.958 112.064 177.997 52.294 4.104 2.695e+11 92 119 7.963 119.964 173.452 44.754 3.561 -2.948e+11 94 120 7.952 119.102 173.861 44.827 3.664 -2.560e+11 74 121 7.945 111.667 176.029 62.045 3.750 1.873e+11 41 122 7.930 123.234 175.313 57.538 4.422 1.940e+11 95 123 7.932 119.944 173.676 44.706 3.552 -3.969e+11 133 124 7.931 119.158 173.607 44.754 3.607 -2.069e+11 52 125 7.932 121.266 174.021 44.902 3.599 -2.013e+11 8 126 7.940 119.825 173.815 44.796 3.619 2.430e+10 - 127 7.909 120.142 175.341 53.935 4.318 3.700e+11 136 128 7.894 119.545 177.077 52.000 4.015 3.127e+11 125 129 7.885 119.289 174.057 44.915 3.630 -1.328e+11 26 130 7.850 119.713 173.856 44.874 3.616 -2.113e+11 15 131 7.865 119.759 173.609 44.831 3.599 -2.762e+11 112 132 7.855 130.706 175.218 56.306 3.933 5.243e+11 140 133 7.778 119.124 173.846 44.875 3.616 -1.300e+11 37 134 7.788 119.491 173.704 44.835 3.601 -3.283e+11 48 135 7.667 128.518 174.600 61.984 3.747 8.570e+10 - 136 8.320 110.089 175.215 55.554 4.493 1.293e+11 51 137 7.752 127.781 174.549 55.002 4.211 8.242e+10 - ; 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 HA . . 3 ppm . . . . . . 27586 1 2 . . C 13 CA . . 24 ppm . . . . . . 27586 1 3 . . C 13 CO . . 6 ppm . . . . . . 27586 1 4 . . N 15 N . . 26 ppm . . . . . . 27586 1 5 . . H 1 HN . . 14 ppm . . . . . . 27586 1 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $MATLAB . . 27586 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 27586 _Spectral_peak_list.ID 2 _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.Experiment_ID 2 _Spectral_peak_list.Experiment_name '5D NH(CA)CONH' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 5 _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 ; # 5D HN(CA)CONH assigned peak list # F1(H,t1) -> F3(N,t2) -> F2(Ca) -> F2(C=O,t3) # -> F3(N,t4) -> F1(H,t5) # Peak# F5 F4 F3 F2 F1 Intensity Assignment # Assignment: Residue number corresponding to an amide group H(F5)/N(F4) 1 8.488 119.673 176.314 120.464 8.064 1.028e+11 103 2 8.490 119.676 176.313 119.677 8.481 6.106e+10 - 3 8.455 120.803 176.935 120.775 8.445 7.998e+10 - 4 8.441 124.951 175.991 122.603 8.145 1.264e+11 83 5 8.438 123.752 175.718 124.556 8.139 1.091e+11 50 6 8.445 122.858 174.634 116.316 8.335 1.656e+11 130 7 8.441 124.946 175.991 124.948 8.431 8.947e+10 - 8 8.446 122.860 174.638 122.856 8.435 6.567e+10 - 9 8.424 112.103 176.695 120.320 8.085 8.378e+10 67 10 8.425 112.111 176.696 112.104 8.411 6.318e+10 - 11 8.391 122.165 175.832 120.807 8.445 1.518e+11 110 12 8.392 121.239 176.738 121.249 8.380 1.207e+11 - 13 8.392 121.486 173.886 117.588 8.151 6.884e+10 65 14 8.392 122.166 175.831 122.187 8.379 7.543e+10 - 15 8.381 110.203 176.893 124.962 8.430 1.050e+11 84 16 8.373 125.566 175.575 120.412 8.138 1.230e+11 119 17 8.355 109.748 176.717 109.758 8.342 4.567e+10 - 18 8.334 109.542 176.885 109.577 8.318 2.179e+10 - 19 8.311 109.475 176.805 109.465 8.297 4.508e+10 - 20 8.301 109.672 176.886 109.686 8.288 4.501e+10 - 21 8.277 109.404 176.836 109.399 8.263 2.536e+10 - 22 8.373 125.572 175.574 125.590 8.361 7.538e+10 - 23 8.379 110.203 176.888 110.218 8.371 4.231e+10 - 24 8.363 110.025 176.432 121.361 8.284 4.419e+10 25 25 8.367 107.641 178.358 123.707 8.118 6.350e+10 86 26 8.361 127.891 175.760 119.147 7.910 1.029e+11 53 27 8.361 127.879 175.752 127.883 8.348 6.624e+10 - 28 8.356 123.128 174.600 115.220 8.112 3.544e+10 43 29 8.362 110.039 176.435 110.035 8.350 2.699e+10 - 30 8.309 109.488 176.807 121.735 8.313 1.168e+11 36 31 8.276 109.407 176.836 121.604 8.326 7.482e+10 132 32 8.301 109.678 176.888 121.572 8.332 8.983e+10 47 33 8.355 109.730 176.711 122.173 8.379 1.142e+11 111 34 8.335 109.570 176.888 121.831 8.293 3.415e+10 14 35 8.353 109.271 177.873 122.528 8.141 1.084e+11 101 36 8.366 107.626 178.357 107.606 8.354 4.123e+10 - 37 8.342 123.541 174.497 115.099 8.085 6.970e+10 34 38 8.345 121.570 176.409 121.183 8.336 9.374e+10 105 39 8.306 121.774 176.529 121.786 8.292 3.997e+10 - 40 8.332 121.673 176.373 121.650 8.318 9.056e+10 - 41 8.291 121.399 176.269 121.712 8.291 6.018e+10 62 42 8.350 121.153 175.117 119.681 8.479 8.577e+10 104 43 8.352 121.151 175.118 121.139 8.338 4.209e+10 - 44 8.348 116.306 176.757 116.316 8.336 5.497e+10 - 45 8.354 109.278 177.871 109.272 8.340 4.785e+10 - 46 8.337 123.407 176.357 123.408 8.323 2.915e+10 - 47 8.336 123.406 176.356 126.061 8.247 7.178e+10 97 48 8.354 123.198 174.596 123.113 8.343 3.574e+10 - 49 8.339 121.600 176.387 122.868 8.435 1.170e+11 131 50 8.328 121.648 176.364 123.535 8.329 8.091e+10 35 51 8.326 121.786 176.370 123.441 8.280 5.324e+10 46 52 8.342 123.549 174.498 123.497 8.332 5.712e+10 - 53 8.311 128.220 175.805 124.808 8.135 7.481e+10 17 54 8.294 123.443 174.424 114.961 8.031 6.208e+10 45 55 8.318 110.090 175.223 123.771 8.427 3.716e+10 51 56 8.303 127.167 176.172 119.300 7.864 7.111e+10 27 57 8.307 121.812 176.532 120.529 8.186 5.981e+10 - 58 8.319 122.006 176.523 120.561 8.203 2.699e+10 13 59 8.293 122.391 176.555 120.513 8.227 6.970e+10 58 60 8.307 121.749 176.525 123.348 8.235 8.961e+10 61 61 8.298 121.358 176.510 123.448 8.204 4.971e+10 24 62 8.309 110.848 174.744 118.080 8.153 5.190e+10 73 63 8.310 128.217 175.805 128.243 8.297 3.968e+10 - 64 8.303 127.161 176.173 127.189 8.288 3.401e+10 - 65 8.296 122.842 175.788 119.900 8.229 6.747e+10 80 66 8.294 122.402 176.551 122.392 8.279 2.715e+10 - 67 8.295 123.448 174.418 123.467 8.281 3.669e+10 - 68 8.296 122.833 175.790 122.843 8.282 3.092e+10 - 69 8.290 121.912 177.014 121.906 8.276 5.757e+10 - 70 8.290 121.909 177.017 126.688 8.256 1.264e+11 114 71 8.294 109.382 176.998 122.282 8.123 5.704e+10 7 72 8.264 127.779 175.848 127.772 8.249 3.496e+10 - 73 8.287 127.787 175.701 127.778 8.273 2.966e+10 - 74 8.287 127.779 175.700 122.589 8.080 7.956e+10 56 75 8.283 123.505 175.306 123.484 8.268 5.500e+10 - 76 8.282 123.508 175.306 123.414 7.996 9.985e+10 127 77 8.277 120.808 176.231 123.396 8.324 7.169e+10 98 78 8.277 120.810 176.226 120.789 8.262 4.373e+10 - 79 8.271 126.681 176.093 126.680 8.255 6.294e+10 - 80 8.270 126.682 176.093 119.756 7.843 1.216e+11 113 81 8.272 120.203 177.960 127.190 8.288 1.041e+11 28 82 8.271 120.222 177.952 120.209 8.257 6.606e+10 - 83 8.264 127.775 175.851 119.537 7.977 9.095e+10 78 84 8.262 126.078 175.276 123.238 7.909 8.538e+10 96 85 8.261 126.080 175.272 126.068 8.248 4.378e+10 - 86 8.261 121.458 175.230 118.740 7.975 8.927e+10 123 87 8.259 118.936 176.806 118.924 8.245 3.282e+10 - 88 8.250 123.344 174.473 115.377 8.059 7.343e+10 60 89 8.261 121.461 175.229 121.457 8.246 4.931e+10 - 90 8.246 124.899 176.168 124.912 8.231 4.395e+10 - 91 8.246 124.907 176.171 120.023 8.057 1.044e+11 71 92 8.244 119.908 177.500 127.774 8.249 6.449e+10 79 93 8.250 123.345 174.477 123.337 8.235 4.819e+10 - 94 8.235 123.333 174.482 123.333 8.229 3.657e+10 - 95 8.220 123.454 174.507 123.455 8.202 2.184e+10 - 96 8.199 120.505 177.766 120.503 8.182 3.456e+10 - 97 8.242 120.508 177.637 120.501 8.225 4.615e+10 - 98 8.242 120.497 177.641 127.775 8.272 8.517e+10 57 99 8.245 119.907 177.497 119.900 8.228 3.277e+10 - 100 8.231 123.291 174.411 116.252 8.180 2.723e+10 10 101 8.229 127.054 173.916 118.315 8.143 9.995e+10 76 102 8.227 121.041 175.721 121.917 8.276 1.235e+11 115 103 8.228 121.056 175.718 121.051 8.212 5.788e+10 - 104 8.229 127.051 173.914 127.069 8.213 4.818e+10 - 105 8.226 123.474 175.419 119.859 8.055 2.277e+10 - 106 8.219 123.450 174.511 114.713 7.987 5.962e+10 23 107 8.220 123.207 175.735 120.000 8.099 5.001e+10 4 108 8.221 123.186 175.742 123.214 8.204 2.407e+10 - 109 8.214 127.750 176.116 122.403 8.044 9.418e+10 89 110 8.206 121.894 176.772 119.694 8.189 7.221e+10 21 111 8.207 121.886 176.767 121.890 8.190 4.196e+10 - 112 8.199 120.478 177.775 124.947 8.146 4.584e+10 12 113 8.208 119.816 176.076 120.801 8.263 7.971e+10 99 114 8.215 127.756 176.115 127.738 8.198 3.657e+10 - 115 8.205 119.691 178.032 122.790 8.133 6.514e+10 20 116 8.208 119.806 176.075 119.843 8.194 3.697e+10 - 117 8.208 125.202 176.232 123.720 8.320 1.847e+10 - 118 8.206 119.703 178.030 119.700 8.189 3.610e+10 - 119 8.195 116.263 177.506 121.286 7.912 3.051e+10 9 120 8.196 107.280 178.325 122.801 8.097 7.084e+10 31 121 8.194 107.283 178.322 107.301 8.181 3.219e+10 - 122 8.178 123.426 177.503 128.249 8.296 5.707e+10 18 123 8.155 123.052 177.595 123.018 8.053 8.418e+10 91 124 8.180 123.423 177.498 123.415 8.165 2.194e+10 - 125 8.155 123.086 177.587 123.086 8.141 3.951e+10 - 126 8.182 110.218 174.983 112.049 7.938 6.939e+10 93 127 8.174 124.667 176.484 120.217 8.257 9.250e+10 29 128 8.170 118.078 176.126 124.916 8.230 7.843e+10 72 129 8.163 124.906 176.274 124.914 8.147 2.544e+10 - 130 8.153 124.780 176.296 124.814 8.134 3.921e+10 - 131 8.175 124.655 176.481 124.673 8.158 2.726e+10 - 132 8.171 118.077 176.130 118.077 8.155 3.301e+10 - 133 8.167 117.583 176.183 117.595 8.150 4.071e+10 - 134 8.167 117.574 176.180 121.527 8.135 9.286e+10 64 135 8.181 110.217 174.983 110.183 8.165 2.016e+10 - 136 8.152 124.790 176.283 119.715 7.828 8.606e+10 16 137 8.160 122.607 174.273 116.349 8.137 7.019e+10 82 138 8.160 118.311 176.401 119.100 7.932 8.763e+10 75 139 8.162 124.920 176.285 123.293 8.215 5.364e+10 11 140 8.156 124.549 175.880 119.500 7.765 9.607e+10 49 141 8.157 122.547 175.871 122.518 8.140 6.306e+10 - 142 8.096 121.966 175.677 121.959 8.082 2.586e+10 - 143 8.112 122.334 175.599 122.332 8.097 4.806e+10 - 144 8.138 122.220 175.779 121.958 8.080 4.044e+10 6 145 8.160 122.601 174.273 122.602 8.144 3.645e+10 - 146 8.158 122.542 175.872 119.832 8.192 1.140e+11 100 147 8.154 120.391 176.567 120.406 8.139 5.054e+10 - 148 8.161 118.313 176.398 118.308 8.143 3.649e+10 - 149 8.154 116.344 176.537 122.849 8.281 7.497e+10 81 150 8.149 125.484 175.738 119.124 7.755 8.087e+10 38 151 8.156 124.540 175.883 124.541 8.139 5.386e+10 - 152 8.150 122.794 177.749 122.784 8.133 2.275e+10 - 153 8.149 122.784 177.755 123.422 8.163 6.502e+10 19 154 8.152 121.522 175.798 121.403 8.276 7.589e+10 63 155 8.151 121.530 175.801 121.529 8.135 4.244e+10 - 156 8.152 116.318 176.533 116.334 8.137 4.343e+10 - 157 8.149 125.492 175.733 125.496 8.133 2.899e+10 - 158 8.132 121.981 176.508 125.487 8.134 5.448e+10 39 159 8.133 122.025 176.503 121.996 8.118 3.206e+10 - 160 8.133 123.693 173.968 110.211 8.370 -1.445e+11 85 161 8.114 122.847 177.599 122.854 8.098 5.810e+10 - 162 8.116 125.107 174.887 120.144 7.889 1.146e+11 137 163 8.114 121.669 175.603 121.645 8.101 4.885e+10 - 164 8.116 121.643 175.600 121.057 8.213 6.933e+10 116 165 8.125 115.206 173.795 111.686 7.926 -6.719e+10 42 166 8.116 125.089 174.887 125.095 8.100 3.536e+10 - 167 8.113 122.788 177.580 124.675 8.157 9.239e+10 30 168 8.112 122.345 175.599 119.936 7.911 8.493e+10 134 169 8.113 121.350 174.748 122.331 8.095 1.232e+11 135 170 8.113 121.409 174.740 121.449 8.102 4.861e+10 - 171 8.116 120.010 175.686 119.990 8.097 2.792e+10 - 172 8.112 108.343 174.497 112.117 8.411 -1.789e+11 68 173 8.102 115.084 176.849 120.382 7.982 7.836e+10 33 174 8.099 124.076 175.939 121.463 8.246 1.049e+11 124 175 8.100 124.068 175.935 124.089 8.083 4.168e+10 - 176 8.098 122.603 174.373 114.302 8.069 7.618e+10 55 177 8.103 120.307 175.060 121.482 8.378 9.123e+10 66 178 8.098 122.596 174.370 122.576 8.083 3.838e+10 - 179 8.093 121.967 175.679 123.200 8.203 5.398e+10 5 180 8.101 120.307 175.069 120.323 8.083 5.274e+10 - 181 8.080 115.324 176.815 115.492 8.068 4.820e+10 - 182 8.076 115.341 176.798 115.329 8.053 3.650e+10 - 183 8.100 115.094 176.846 115.104 8.082 4.144e+10 - 184 8.085 114.290 177.695 127.890 8.349 1.180e+11 54 185 8.080 120.456 173.929 109.246 8.340 -1.590e+11 102 186 8.074 120.018 177.513 123.507 8.022 1.446e+11 70 187 8.077 115.371 176.823 122.400 8.279 6.573e+10 59 188 8.085 114.320 177.693 114.299 8.069 4.888e+10 - 189 8.069 123.011 177.430 127.725 8.198 1.260e+11 90 190 8.069 123.015 177.430 123.009 8.051 4.728e+10 - 191 8.075 119.986 177.516 120.010 8.058 9.349e+10 - 192 8.062 122.402 174.562 115.294 8.015 1.018e+11 88 193 8.070 119.826 175.481 119.903 8.055 2.003e+10 - 194 8.064 122.395 174.561 122.404 8.048 4.038e+10 - 195 8.048 114.962 176.726 123.155 8.342 7.868e+10 44 196 8.039 123.515 173.560 108.343 8.096 -1.538e+11 69 197 8.032 115.291 174.139 107.611 8.355 -1.107e+11 87 198 8.015 123.418 175.195 119.561 7.873 1.315e+11 126 199 8.014 123.407 175.181 123.401 7.993 8.377e+10 - 200 8.004 114.727 176.972 121.884 8.192 8.850e+10 22 201 8.004 124.688 173.244 109.695 8.287 -2.280e+11 107 202 8.000 120.387 174.039 107.314 8.180 -9.478e+10 32 203 7.996 119.525 177.442 127.059 8.213 1.110e+11 77 204 7.995 118.727 176.045 118.937 8.245 9.797e+10 122 205 7.996 119.525 177.420 119.540 7.975 8.476e+10 - 206 7.956 122.813 175.425 122.008 8.115 8.033e+10 40 207 7.962 119.968 173.452 110.204 8.166 -1.055e+11 94 208 7.958 112.059 177.996 123.072 8.139 1.379e+11 92 209 7.951 119.103 173.862 110.859 8.293 -9.666e+10 74 210 7.944 111.674 176.031 122.815 7.941 7.875e+10 41 211 7.930 121.276 174.017 109.393 8.278 -6.829e+10 8 212 7.931 119.940 173.678 109.392 8.261 -1.104e+11 133 213 7.928 123.230 175.315 119.950 7.943 7.397e+10 95 214 7.929 119.139 173.609 110.081 8.303 -8.068e+10 52 215 7.930 119.153 173.612 119.135 7.913 -8.043e+10 - 216 7.908 120.140 175.341 121.368 8.095 1.153e+11 136 217 7.909 120.137 175.338 120.140 7.890 5.501e+10 - 218 7.892 119.533 177.078 124.083 8.083 1.135e+11 125 219 7.898 119.534 177.076 119.538 7.877 6.796e+10 - 220 7.884 119.287 174.060 110.039 8.351 -9.159e+10 26 221 7.863 119.750 173.609 109.768 8.342 -1.551e+11 112 222 7.871 119.749 173.603 119.736 7.846 -8.679e+10 - 223 7.853 130.701 175.220 121.254 8.380 2.358e+11 140 224 7.847 119.709 173.863 109.595 8.323 -7.403e+10 15 225 7.777 119.120 173.850 109.427 8.303 -8.366e+10 37 226 7.786 119.488 173.703 109.511 8.292 -9.041e+10 48 227 7.786 119.502 173.702 119.503 7.767 -5.985e+10 - 228 7.778 119.114 173.842 119.112 7.754 -5.211e+10 - ; 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 HN . . 2 ppm . . . . . . 27586 2 2 . . N 15 N . . 26 ppm . . . . . . 27586 2 3 . . C 13 CO . . 6 ppm . . . . . . 27586 2 4 . . N 15 N . . 26 ppm . . . . . . 27586 2 5 . . H 1 HN . . 14 ppm . . . . . . 27586 2 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $MATLAB . . 27586 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 27586 _Spectral_peak_list.ID 3 _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.Experiment_ID 3 _Spectral_peak_list.Experiment_name '7D HNCOCACONH' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 7 _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 ; # 7D HNCOCACONH assigned peak list # F1(H, t1) -> F3(N,t2) -> F2(C=O,t3) -> F2(Ca,t4) # -> F3(N) -> F2(C=O,t5) -> F3(N,t6) -> F1(H,t7) # Peak# F7 F6 F5 F4 F3 F2 F1 Intensity Assignment # Assignment: Residue number corresponding to an amide group H(F7)/N(F6) 1 8.528 122.705 176.161 56.661 176.807 110.030 8.406 1.151e+15 - 2 8.489 119.678 176.316 53.035 175.121 121.152 8.342 2.728e+15 103 3 8.455 120.802 176.937 55.502 175.839 122.169 8.384 5.087e+15 109 4 8.444 122.869 174.635 56.296 176.394 121.597 8.332 5.090e+15 130 5 8.440 124.991 175.987 56.589 176.898 110.223 8.375 1.916e+15 83 6 8.422 112.105 176.699 44.904 174.502 108.364 8.099 2.457e+15 67 7 8.412 110.068 176.798 44.826 173.672 119.665 7.840 1.707e+15 - 8 8.407 109.921 176.830 44.844 173.798 119.721 7.854 1.016e+15 - 9 8.391 121.259 176.742 56.327 175.223 130.699 7.839 1.374e+16 139 10 8.380 110.231 176.892 44.858 173.969 123.667 8.122 1.398e+15 84 11 8.389 122.182 175.838 56.440 176.718 109.763 8.348 3.883e+15 110 12 8.353 109.765 176.723 44.847 173.611 119.736 7.848 8.813e+15 111 13 8.346 121.152 175.121 56.457 176.412 121.577 8.336 4.155e+15 104 14 8.346 116.347 176.761 58.030 174.634 122.856 8.440 7.221e+15 129 15 8.337 121.607 176.394 56.659 176.840 109.410 8.268 2.855e+15 131 16 8.325 121.747 176.358 56.600 176.808 109.499 8.301 1.827e+15 - 17 8.341 121.578 176.412 56.648 176.889 109.654 8.292 3.845e+15 - 18 8.331 109.645 176.815 44.759 173.697 119.563 7.778 8.200e+14 - 19 8.305 109.564 176.799 44.846 173.699 119.515 7.766 1.724e+15 - 20 8.318 109.463 176.820 44.871 173.846 119.158 7.761 2.263e+15 - 21 8.318 128.412 175.747 52.115 177.449 123.481 8.181 1.477e+15 - 22 8.306 128.319 175.600 52.071 176.455 125.732 7.839 1.974e+15 - 23 8.306 110.854 174.749 44.841 173.853 119.103 7.935 1.331e+15 - 24 8.301 127.182 176.174 52.472 177.960 120.193 8.264 2.012e+15 27 25 8.307 121.774 176.524 56.530 176.272 121.380 8.284 1.429e+15 61 26 8.288 121.389 176.274 55.521 175.806 121.557 8.141 1.984e+15 62 27 8.298 109.712 176.894 44.587 173.247 124.684 7.989 7.163e+15 106 28 8.287 121.922 177.025 56.256 175.734 121.037 8.218 7.485e+15 114 29 8.294 121.572 176.132 55.422 175.553 122.282 8.173 1.364e+15 - 30 8.284 127.804 175.703 52.263 177.645 120.510 8.233 2.381e+15 - 31 8.267 126.707 176.095 54.751 177.024 121.918 8.282 5.585e+15 113 32 8.271 120.771 176.233 54.185 176.071 119.809 8.195 2.979e+15 98 33 8.273 109.410 176.841 44.715 173.685 119.936 7.916 4.707e+15 - 34 8.260 121.500 175.231 56.644 175.944 124.067 8.089 7.052e+15 123 35 8.267 120.219 177.944 56.627 176.470 124.681 8.169 2.171e+15 28 36 8.261 127.781 175.862 52.174 177.504 119.917 8.235 1.477e+15 - 37 8.255 118.929 176.809 54.277 176.039 118.710 7.978 6.522e+15 121 38 8.257 126.080 175.272 56.098 176.362 123.407 8.327 1.127e+15 96 39 8.239 125.519 176.021 62.178 175.456 123.728 7.732 4.843e+15 - 40 8.242 124.932 176.171 61.996 176.132 118.090 8.162 1.675e+15 71 41 8.247 123.388 174.466 56.374 176.544 121.773 8.298 1.579e+15 - 42 8.240 120.519 177.642 56.437 176.555 122.398 8.284 1.137e+15 - 43 8.246 119.909 177.501 55.492 175.798 122.838 8.286 1.255e+15 79 44 8.223 121.039 175.732 53.981 175.602 121.627 8.102 9.991e+15 115 45 8.241 120.353 177.506 56.183 175.875 125.657 8.172 8.401e+14 - 46 8.225 127.088 173.920 52.111 177.448 119.527 7.983 2.943e+15 76 47 8.210 127.759 176.121 52.280 177.434 123.017 8.059 2.419e+15 89 48 8.208 125.300 176.026 62.169 174.733 107.558 7.901 3.021e+15 - 49 8.200 119.813 176.074 55.562 175.879 122.544 8.145 4.107e+15 99 50 8.197 124.083 177.119 52.038 176.617 125.099 7.813 2.712e+15 - 51 8.202 119.702 178.023 56.504 176.770 121.952 8.200 1.373e+15 20 52 8.178 125.701 175.883 52.027 176.168 129.430 7.809 3.248e+15 - 53 8.183 124.778 176.429 52.367 177.553 122.849 8.112 9.905e+14 29 54 8.169 124.682 176.481 52.316 177.580 122.819 8.107 1.348e+15 29 55 8.184 124.071 177.147 52.163 177.027 118.307 7.631 2.806e+15 - 56 8.186 123.506 177.452 52.363 177.723 122.858 8.148 1.333e+15 - 57 8.179 122.309 175.552 62.346 175.551 123.094 7.727 3.167e+15 - 58 8.178 110.221 174.985 44.746 173.456 119.976 7.950 1.837e+15 93 59 8.152 124.876 176.268 62.276 175.794 128.286 8.305 1.028e+15 16 60 8.167 124.984 176.224 62.182 175.752 128.444 8.316 1.156e+15 16 61 8.169 118.135 176.127 61.654 174.746 110.869 8.300 1.925e+15 72 62 8.158 122.617 174.269 62.146 175.986 124.952 8.436 2.556e+15 82 63 8.149 116.354 176.538 61.738 174.275 122.612 8.151 2.892e+15 81 64 8.150 120.419 176.576 61.788 175.574 125.570 8.365 5.956e+15 118 65 8.147 125.502 175.750 54.733 176.511 122.005 8.124 1.425e+15 38 66 8.151 123.037 177.599 52.302 177.998 112.082 7.943 2.169e+15 91 67 8.152 122.822 177.734 52.441 177.995 119.700 8.203 1.489e+15 19 68 8.151 122.539 175.876 55.139 177.881 109.245 8.347 2.594e+15 100 69 8.156 118.305 176.406 61.792 173.926 126.998 8.218 2.183e+15 75 70 8.147 121.561 175.806 62.261 176.194 117.609 8.158 2.232e+15 63 71 8.129 123.694 173.971 52.497 178.362 107.593 8.361 1.439e+15 85 72 8.126 122.003 176.513 57.611 175.425 122.849 7.941 1.388e+15 39 73 8.108 108.367 174.502 44.647 173.556 123.488 8.026 2.851e+15 68 74 8.105 122.366 175.601 55.182 174.749 121.368 8.099 4.758e+15 134 75 8.105 121.370 174.747 53.980 175.353 120.137 7.891 6.540e+15 135 76 8.117 120.339 177.552 62.284 176.016 125.546 8.237 9.364e+14 - 77 8.110 122.825 177.560 52.490 178.325 107.319 8.185 1.264e+15 30 78 8.094 124.084 175.946 52.015 177.080 119.557 7.876 8.569e+15 124 79 8.096 115.141 176.844 61.774 174.491 123.540 8.333 1.418e+15 33 80 8.097 120.334 175.072 62.529 176.698 112.111 8.419 2.229e+15 66 81 8.090 122.621 174.372 62.167 175.700 127.780 8.278 1.904e+15 55 82 8.085 120.265 177.472 62.206 176.026 125.520 8.233 3.029e+15 - 83 8.071 115.396 176.817 61.973 174.474 123.362 8.241 1.917e+15 59 84 8.076 120.464 173.933 55.971 176.315 119.688 8.484 1.751e+15 102 85 8.069 120.063 177.520 62.275 176.172 124.930 8.237 4.496e+15 70 86 8.077 114.323 177.698 61.695 174.383 122.612 8.083 2.920e+15 54 87 8.072 122.302 174.245 61.026 174.936 107.109 7.857 2.095e+15 - 88 8.062 123.020 177.428 52.105 177.600 123.043 8.144 2.290e+15 90 89 8.055 122.412 174.563 61.191 176.120 127.759 8.204 2.527e+15 88 90 8.033 123.530 173.561 51.973 177.516 120.061 8.064 5.868e+15 69 91 8.048 114.963 176.705 61.672 174.427 123.446 8.286 1.224e+15 44 92 8.047 119.880 177.226 62.014 174.839 106.947 7.861 1.400e+15 - 93 8.026 115.316 174.138 58.170 174.559 122.410 8.051 2.642e+15 87 94 8.007 123.438 175.192 55.447 175.311 123.501 8.271 6.376e+15 126 95 8.006 119.872 175.172 61.977 174.603 128.507 7.648 4.642e+15 - 96 7.996 114.732 176.969 62.098 174.504 123.498 8.214 1.247e+15 22 97 7.983 118.733 176.043 53.198 175.229 121.487 8.254 6.743e+15 122 98 7.988 119.526 177.453 62.106 175.858 127.777 8.255 2.097e+15 77 99 7.954 119.955 173.455 57.559 175.315 123.240 7.913 2.731e+15 94 100 7.947 122.838 175.416 62.095 176.033 111.686 7.927 1.220e+15 40 101 7.942 119.115 173.862 62.216 176.407 118.309 8.150 1.858e+15 74 102 7.950 112.064 177.998 61.832 174.986 110.220 8.172 1.596e+15 92 103 7.922 119.944 173.683 57.862 175.602 122.340 8.099 5.107e+15 133 104 7.933 119.223 173.663 62.228 175.701 122.986 7.733 2.263e+15 - 105 7.919 123.260 175.314 61.858 175.273 126.105 8.252 2.174e+15 95 106 7.928 123.415 175.183 61.774 174.891 117.880 7.368 1.427e+15 - 107 7.898 120.137 175.351 57.339 174.890 125.107 8.106 6.887e+15 136 108 7.904 119.130 173.640 61.856 175.779 127.892 8.350 2.710e+15 - 109 7.883 119.562 177.080 57.528 175.196 123.437 8.001 5.177e+15 125 110 7.896 119.142 173.541 61.980 174.920 106.743 7.906 3.240e+15 - 111 7.875 119.316 174.061 62.370 176.175 127.186 8.294 1.144e+15 26 112 7.842 119.715 173.841 62.407 176.272 124.866 8.145 8.471e+14 - 113 7.862 119.731 173.797 62.330 176.230 125.010 8.162 2.211e+15 - 114 7.854 119.757 173.615 60.776 176.093 126.693 8.262 9.710e+15 112 115 7.850 118.746 173.657 61.961 174.949 106.554 7.903 2.398e+15 - 116 7.841 119.625 173.668 62.149 176.027 125.294 8.201 2.065e+15 - 117 7.799 119.006 173.636 62.105 175.215 131.412 7.815 5.142e+15 - 118 7.796 119.561 173.708 62.166 175.889 124.685 8.154 1.576e+15 - 119 7.774 119.522 173.699 62.153 175.871 124.645 8.147 2.951e+15 - 120 7.784 119.460 173.647 62.046 175.795 124.918 8.124 6.272e+14 - 121 7.767 119.126 173.847 62.176 175.749 125.499 8.141 1.570e+15 - 122 8.351 109.275 177.883 44.865 173.934 120.444 8.075 4.197e+15 101 123 8.371 107.651 178.361 44.865 174.148 115.286 8.018 1.767e+15 86 124 8.192 107.330 178.320 44.904 174.034 120.391 7.990 1.280e+15 31 125 8.239 129.200 175.604 51.994 176.037 129.810 7.804 2.693e+15 - 126 8.197 118.060 176.132 61.367 173.291 126.725 7.997 1.718e+15 - 127 8.164 117.602 176.187 61.619 173.893 121.476 8.390 1.602e+15 64 128 8.389 121.541 173.887 52.814 175.071 120.238 8.090 1.270e+15 65 129 8.332 123.399 176.358 56.320 176.239 120.857 8.267 1.415e+15 97 ; 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 HN . . 2 ppm . . . . . . 27586 3 2 . . N 15 N . . 26 ppm . . . . . . 27586 3 3 . . C 13 CO . . 6 ppm . . . . . . 27586 3 4 . . C 13 CA . . 24 ppm . . . . . . 27586 3 5 . . C 13 CO . . 6 ppm . . . . . . 27586 3 6 . . N 15 N . . 26 ppm . . . . . . 27586 3 7 . . H 1 HN . . 14 ppm . . . . . . 27586 3 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $MATLAB . . 27586 3 stop_ save_