######################### # 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 52649 _Spectral_peak_list.ID 1 _Spectral_peak_list.Name CBCANH _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 1 _Spectral_peak_list.Experiment_name '3D CBCANH' _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 N #INAME 3 C #SPECTRUM CBCANH HN N C 1 8.23024228 109.5253028 44.4408047 1 U 1 1 e 0 0 0 0 0 2 8.296757458 120.4489266 40.91076721 1 U 1 1 e 0 0 0 0 0 3 8.002588851 128.0712733 57.85502349 1 U 1 1 e 0 0 0 0 0 4 8.002315001 128.0684851 55.94096079 1 U 1 1 e 0 0 0 0 0 5 8.002872751 128.0316586 33.72582334 1 U 1 1 e 0 0 0 0 0 6 8.174525331 108.5323274 44.05530175 1 U 1 1 e 0 0 0 0 0 7 8.326312824 121.4157455 31.14539585 1 U 1 1 e 0 0 0 0 0 8 8.266482987 110.6908645 44.26169907 1 U 1 1 e 0 0 0 0 0 9 8.326982211 118.945486 55.79389168 1 U 1 1 e 0 0 0 0 0 10 8.338001095 126.0805399 19.31466182 1 U 1 1 e 0 0 0 0 0 11 8.093933708 120.2715574 32.5698538 1 U 1 1 e 0 0 0 0 0 12 8.089557346 120.3100215 19.16302075 1 U 1 1 e 0 0 0 0 0 13 8.091207399 120.3004781 52.61908867 1 U 1 1 e 0 0 0 0 0 14 8.092034879 120.230354 62.14790071 1 U 1 1 e 0 0 0 0 0 15 8.359428583 123.4366987 56.09494681 1 U 1 1 e 0 0 0 0 0 16 8.306153141 120.6546579 51.96118218 1 U 1 1 e 0 0 0 0 0 17 8.642772901 124.25406 30.55760989 1 U 1 1 e 0 0 0 0 0 18 8.642548364 124.2521571 56.31155286 1 U 1 1 e 0 0 0 0 0 19 8.643634966 124.2380848 41.61463727 1 U 1 1 e 0 0 0 0 0 20 8.643260787 124.238214 51.76860329 1 U 1 1 e 0 0 0 0 0 21 8.403650578 120.2831921 56.07486903 1 U 1 1 e 0 0 0 0 0 22 8.39899389 119.1585885 56.69866504 1 U 1 1 e 0 0 0 0 0 23 8.398114505 119.1585885 63.9218398 1 U 1 1 e 0 0 0 0 0 24 8.398114356 119.1585885 30.18070955 1 U 1 1 e 0 0 0 0 0 25 8.402040982 119.1585885 32.33763306 1 U 1 1 e 0 0 0 0 0 26 7.961589846 120.2418109 56.12360047 1 U 1 1 e 0 0 0 0 0 27 7.961461965 120.2374723 30.49926196 1 U 1 1 e 0 0 0 0 0 28 8.206861164 122.0623094 56.23818402 1 U 1 1 e 0 0 0 0 0 29 8.204389781 122.0349045 56.14068971 1 U 1 1 e 0 0 0 0 0 30 8.204242786 122.0319608 30.77323499 1 U 1 1 e 0 0 0 0 0 31 8.257344462 115.5770037 61.79524484 1 U 1 1 e 0 0 0 0 0 32 8.258746114 115.6032865 56.05801691 1 U 1 1 e 0 0 0 0 0 33 8.259260933 115.6028188 30.8657614 1 U 1 1 e 0 0 0 0 0 34 8.257431857 115.5772408 69.76079943 1 U 1 1 e 0 0 0 0 0 35 8.152196863 116.6151718 69.87309588 1 U 1 1 e 0 0 0 0 0 36 8.15271065 116.5938111 69.80220214 1 U 1 1 e 0 0 0 0 0 37 8.152601054 116.6115727 61.59840278 1 U 1 1 e 0 0 0 0 0 38 8.324514024 128.2092499 18.14593952 1 U 1 1 e 0 0 0 0 0 39 8.325067027 128.222434 69.83562854 1 U 1 1 e 0 0 0 0 0 40 8.324643671 128.2119834 50.59332622 1 U 1 1 e 0 0 0 0 0 41 8.324887981 128.2190121 61.59985563 1 U 1 1 e 0 0 0 0 0 42 8.404410156 121.4894967 55.89715395 1 U 1 1 e 0 0 0 0 0 43 8.40485948 121.4694929 63.06612542 1 U 1 1 e 0 0 0 0 0 44 8.405114947 121.4709595 32.39524257 1 U 1 1 e 0 0 0 0 0 45 8.40613483 121.4834174 30.62372431 1 U 1 1 e 0 0 0 0 0 46 8.303309481 125.5184643 30.81396524 1 U 1 1 e 0 0 0 0 0 47 8.303107486 125.579033 52.25844589 1 U 1 1 e 0 0 0 0 0 48 8.302951252 125.5479843 19.42292883 1 U 1 1 e 0 0 0 0 0 49 8.302567041 125.5361909 56.096603 1 U 1 1 e 0 0 0 0 0 50 8.327928362 121.4598413 19.39645686 1 U 1 1 e 0 0 0 0 0 51 8.328663199 121.4906735 56.08734296 1 U 1 1 e 0 0 0 0 0 52 8.328067325 121.4685406 33.19370984 1 U 1 1 e 0 0 0 0 0 53 8.327782507 121.4598747 52.18584272 1 U 1 1 e 0 0 0 0 0 54 8.385652193 124.4636371 54.13715597 1 U 1 1 e 0 0 0 0 0 55 8.387557007 124.4671222 56.28402146 1 U 1 1 e 0 0 0 0 0 56 8.386185941 124.4437868 32.63034085 1 U 1 1 e 0 0 0 0 0 57 8.420100571 116.4785185 63.87793576 1 U 1 1 e 0 0 0 0 0 58 8.419595437 116.513317 32.1575078 1 U 1 1 e 0 0 0 0 0 59 8.419403041 116.5134783 58.20071552 1 U 1 1 e 0 0 0 0 0 60 8.373017257 126.4734759 19.31881481 1 U 1 1 e 0 0 0 0 0 61 8.373293548 126.4881896 63.80944375 1 U 1 1 e 0 0 0 0 0 62 8.373149643 126.4785882 52.37463773 1 U 1 1 e 0 0 0 0 0 63 8.373578145 126.4903148 58.29264419 1 U 1 1 e 0 0 0 0 0 64 8.27919384 121.077276 33.08485664 1 U 1 1 e 0 0 0 0 0 65 8.277892726 120.9326176 19.31354659 1 U 1 1 e 0 0 0 0 0 66 8.278663977 121.0798185 56.19542977 1 U 1 1 e 0 0 0 0 0 67 8.339082402 123.0832857 55.68461612 1 U 1 1 e 0 0 0 0 0 68 8.334718629 122.9888899 31.02538302 1 U 1 1 e 0 0 0 0 0 69 8.336083643 122.9888899 33.34647865 1 U 1 1 e 0 0 0 0 0 70 8.414507421 127.471514 50.42884095 1 U 1 1 e 0 0 0 0 0 71 8.414350626 127.476983 55.80200847 1 U 1 1 e 0 0 0 0 0 72 8.417196892 127.4805242 18.11526456 1 U 1 1 e 0 0 0 0 0 73 8.414481719 127.4785121 31.17373437 1 U 1 1 e 0 0 0 0 0 74 8.232435557 114.8481121 63.4454411 1 U 1 1 e 0 0 0 0 0 75 8.234497977 114.8678956 61.75866181 1 U 1 1 e 0 0 0 0 0 76 8.233483996 114.8473248 69.86264721 1 U 1 1 e 0 0 0 0 0 77 8.2334234 114.8629574 32.10106345 1 U 1 1 e 0 0 0 0 0 78 8.417196892 123.7690217 61.94767679 1 U 1 1 e 0 0 0 0 0 79 8.417196892 123.7690217 53.58748409 1 U 1 1 e 0 0 0 0 0 80 8.419962439 123.8310132 29.10883094 1 U 1 1 e 0 0 0 0 0 81 8.416570572 123.8443309 69.71197924 1 U 1 1 e 0 0 0 0 0 82 8.463886244 115.9373436 63.73373827 1 U 1 1 e 0 0 0 0 0 83 8.463903717 115.8377436 58.58731408 1 U 1 1 e 0 0 0 0 0 84 8.461885139 123.226622 56.17244525 1 U 1 1 e 0 0 0 0 0 85 8.461661543 123.2356867 30.77669917 1 U 1 1 e 0 0 0 0 0 86 8.461848421 123.224882 58.655959 1 U 1 1 e 0 0 0 0 0 87 8.461894286 123.2170471 63.61406654 1 U 1 1 e 0 0 0 0 0 88 8.169647049 115.3433913 62.01222823 1 U 1 1 e 0 0 0 0 0 89 8.169433591 115.3398318 30.81156899 1 U 1 1 e 0 0 0 0 0 90 8.169467797 115.344298 69.73564664 1 U 1 1 e 0 0 0 0 0 91 8.169758482 115.3369859 56.08847198 1 U 1 1 e 0 0 0 0 0 92 8.34206749 123.7690217 62.06277427 1 U 1 1 e 0 0 0 0 0 93 8.344476525 123.6858478 30.81327832 1 U 1 1 e 0 0 0 0 0 94 8.34786216 123.7690217 56.00959599 1 U 1 1 e 0 0 0 0 0 95 8.334702159 125.2753417 55.92997856 1 U 1 1 e 0 0 0 0 0 96 8.336762324 125.4994656 19.19558461 1 U 1 1 e 0 0 0 0 0 97 8.335072433 125.4706839 52.46934433 1 U 1 1 e 0 0 0 0 0 98 8.33710208 125.6538043 29.77759601 1 U 1 1 e 0 0 0 0 0 99 8.339009079 118.4453483 19.09182125 1 U 1 1 e 0 0 0 0 0 100 8.339034624 118.4424027 52.51050998 1 U 1 1 e 0 0 0 0 0 101 8.340928687 118.4947814 55.93146335 1 U 1 1 e 0 0 0 0 0 102 8.338136386 118.4378879 30.04812795 1 U 1 1 e 0 0 0 0 0 103 8.299824291 125.3719721 52.60475687 1 U 1 1 e 0 0 0 0 0 104 8.299824291 125.3719721 56.07043326 1 U 1 1 e 0 0 0 0 0 105 8.302322866 125.2659605 30.09800053 1 U 1 1 e 0 0 0 0 0 106 8.301437942 125.2723721 19.41026349 1 U 1 1 e 0 0 0 0 0 107 8.519277307 120.2048728 30.27347462 1 U 1 1 e 0 0 0 0 0 108 8.519473151 120.2123013 52.57959017 1 U 1 1 e 0 0 0 0 0 109 8.519108685 120.2018728 56.72728436 1 U 1 1 e 0 0 0 0 0 110 8.519671745 120.2138243 19.27198914 1 U 1 1 e 0 0 0 0 0 111 8.367175766 116.6195851 56.52978591 1 U 1 1 e 0 0 0 0 0 112 8.366768888 116.6205528 30.26685786 1 U 1 1 e 0 0 0 0 0 113 8.367219507 116.610925 58.48507746 1 U 1 1 e 0 0 0 0 0 114 8.366964061 116.6127722 63.70663841 1 U 1 1 e 0 0 0 0 0 115 8.353335978 120.6259959 58.37605563 1 U 1 1 e 0 0 0 0 0 116 8.353288724 120.6304619 63.61426229 1 U 1 1 e 0 0 0 0 0 117 8.353978748 120.6330451 58.54088969 1 U 1 1 e 0 0 0 0 0 118 8.35290621 120.6260737 28.36199484 1 U 1 1 e 0 0 0 0 0 119 8.292265449 110.8832802 44.72348391 1 U 1 1 e 0 0 0 0 0 120 8.292490655 110.8726085 58.2228898 1 U 1 1 e 0 0 0 0 0 121 8.292158551 110.8793815 28.2713358 1 U 1 1 e 0 0 0 0 0 122 8.535488853 120.6141675 29.14227137 1 U 1 1 e 0 0 0 0 0 123 8.535851996 120.6101358 32.35716445 1 U 1 1 e 0 0 0 0 0 124 8.535951493 120.6178527 63.34509283 1 U 1 1 e 0 0 0 0 0 125 8.535611197 120.6174408 55.85197397 1 U 1 1 e 0 0 0 0 0 126 8.398464121 122.3747541 28.86333913 1 U 1 1 e 0 0 0 0 0 127 8.39893813 122.3784963 30.97600598 1 U 1 1 e 0 0 0 0 0 128 8.395687623 122.3746551 55.95723762 1 U 1 1 e 0 0 0 0 0 129 8.452974675 110.1219046 56.24964246 1 U 1 1 e 0 0 0 0 0 130 8.452630116 110.1151456 45.19805602 1 U 1 1 e 0 0 0 0 0 131 8.185327759 123.8372292 52.58838309 1 U 1 1 e 0 0 0 0 0 132 8.186348127 123.8369293 19.38429215 1 U 1 1 e 0 0 0 0 0 133 8.186539235 123.854916 45.1969767 1 U 1 1 e 0 0 0 0 0 134 8.381779957 119.9434866 30.70245604 1 U 1 1 e 0 0 0 0 0 135 8.381517892 119.9566203 56.23652838 1 U 1 1 e 0 0 0 0 0 136 8.381884092 119.9309301 52.56415478 1 U 1 1 e 0 0 0 0 0 137 8.381667484 119.9281015 19.29754147 1 U 1 1 e 0 0 0 0 0 138 8.268722555 116.7639746 58.44234464 1 U 1 1 e 0 0 0 0 0 139 8.26868021 116.7760484 55.97315253 1 U 1 1 e 0 0 0 0 0 140 8.269207787 116.7699635 30.6998565 1 U 1 1 e 0 0 0 0 0 141 8.268651473 116.7641847 63.80209013 1 U 1 1 e 0 0 0 0 0 142 8.367226192 123.0847022 58.61993788 1 U 1 1 e 0 0 0 0 0 143 8.367697382 123.0770727 56.13178793 1 U 1 1 e 0 0 0 0 0 144 8.366671139 123.0863305 30.81920047 1 U 1 1 e 0 0 0 0 0 145 8.36719238 123.0743262 63.77382187 1 U 1 1 e 0 0 0 0 0 146 8.344717832 122.6633855 30.86953179 1 U 1 1 e 0 0 0 0 0 147 8.347128307 122.5200981 56.2643307 1 U 1 1 e 0 0 0 0 0 148 8.346776267 122.5163243 30.77443837 1 U 1 1 e 0 0 0 0 0 149 8.347737769 122.6633855 56.14129657 1 U 1 1 e 0 0 0 0 0 150 8.394255462 125.3904501 56.46075959 1 U 1 1 e 0 0 0 0 0 151 8.394122269 125.4039197 52.59014242 1 U 1 1 e 0 0 0 0 0 152 8.39414594 125.4088754 19.18614067 1 U 1 1 e 0 0 0 0 0 153 8.394322889 125.4091059 30.89632533 1 U 1 1 e 0 0 0 0 0 154 8.4042416 120.2611228 56.9141167 1 U 1 1 e 0 0 0 0 0 155 8.403964324 120.2557949 52.4023993 1 U 1 1 e 0 0 0 0 0 156 8.404026621 120.2538741 19.23653999 1 U 1 1 e 0 0 0 0 0 157 8.404333704 120.2583163 30.38201606 1 U 1 1 e 0 0 0 0 0 158 8.32296358 120.8187929 30.8066395 1 U 1 1 e 0 0 0 0 0 159 8.325967221 120.7617302 30.50663797 1 U 1 1 e 0 0 0 0 0 160 8.35447711 121.4612245 41.23237035 1 U 1 1 e 0 0 0 0 0 161 8.354317142 121.4597549 56.43632101 1 U 1 1 e 0 0 0 0 0 162 8.354795633 121.4249149 54.60320843 1 U 1 1 e 0 0 0 0 0 163 8.355031593 121.4804244 30.8567235 1 U 1 1 e 0 0 0 0 0 164 8.318772169 109.1712401 41.01097347 1 U 1 1 e 0 0 0 0 0 165 8.318649746 109.1720334 54.57150893 1 U 1 1 e 0 0 0 0 0 166 8.318923083 109.1635046 45.44327369 1 U 1 1 e 0 0 0 0 0 167 8.247608795 120.5939897 54.37541475 1 U 1 1 e 0 0 0 0 0 168 8.247127558 120.5943651 45.49535365 1 U 1 1 e 0 0 0 0 0 169 8.24666961 120.6047484 41.31642984 1 U 1 1 e 0 0 0 0 0 170 8.222456789 114.2820659 41.3909892 1 U 1 1 e 0 0 0 0 0 171 8.222503461 114.2775447 69.50963844 1 U 1 1 e 0 0 0 0 0 172 8.222537824 114.2766597 61.78070785 1 U 1 1 e 0 0 0 0 0 173 8.222242488 114.2826092 54.38963364 1 U 1 1 e 0 0 0 0 0 174 8.203126347 116.4306743 62.35956137 1 U 1 1 e 0 0 0 0 0 175 8.203013037 116.4021464 61.77839196 1 U 1 1 e 0 0 0 0 0 176 8.203188706 116.4311878 69.63777101 1 U 1 1 e 0 0 0 0 0 177 8.386521614 123.6417077 62.53396817 1 U 1 1 e 0 0 0 0 0 178 8.386644365 123.6332218 56.37926916 1 U 1 1 e 0 0 0 0 0 179 8.386118518 123.6474968 69.59823921 1 U 1 1 e 0 0 0 0 0 180 8.386695699 123.6332269 30.39660855 1 U 1 1 e 0 0 0 0 0 181 8.33449309 124.2323026 30.09291717 1 U 1 1 e 0 0 0 0 0 182 8.334960336 124.2395216 32.38917408 1 U 1 1 e 0 0 0 0 0 183 8.335826193 124.2391719 54.12163031 1 U 1 1 e 0 0 0 0 0 184 8.335120891 124.2390588 56.6590551 1 U 1 1 e 0 0 0 0 0 185 8.46650885 121.9968542 32.49048819 1 U 1 1 e 0 0 0 0 0 186 8.465731204 122.0109416 55.77519807 1 U 1 1 e 0 0 0 0 0 187 8.465731204 122.0109416 63.11966643 1 U 1 1 e 0 0 0 0 0 188 8.466656833 122.0180743 30.7968993 1 U 1 1 e 0 0 0 0 0 189 8.36768428 126.9499917 31.07947829 1 U 1 1 e 0 0 0 0 0 190 8.36866258 126.8944975 18.19339721 1 U 1 1 e 0 0 0 0 0 191 8.36866258 126.8944975 55.85333071 1 U 1 1 e 0 0 0 0 0 192 8.36866258 126.8944975 50.38404576 1 U 1 1 e 0 0 0 0 0 193 8.229757101 108.9731408 63.06602549 1 U 1 1 e 0 0 0 0 0 194 8.230060809 108.9764437 44.45597848 1 U 1 1 e 0 0 0 0 0 195 8.229828814 108.9751367 32.11884177 1 U 1 1 e 0 0 0 0 0 196 8.442514134 121.4210316 30.76503083 1 U 1 1 e 0 0 0 0 0 197 8.440281257 121.5640828 55.95275912 1 U 1 1 e 0 0 0 0 0 198 8.438682225 121.5520647 63.21638561 1 U 1 1 e 0 0 0 0 0 199 8.086925568 121.4468495 30.775828 1 U 1 1 e 0 0 0 0 0 200 8.088866723 121.4750604 32.98044214 1 U 1 1 e 0 0 0 0 0 201 8.091323653 121.4249149 61.94767679 1 U 1 1 e 0 0 0 0 0 202 8.501404125 124.4058471 62.03875795 1 U 1 1 e 0 0 0 0 0 203 8.501883594 124.418014 29.86864617 1 U 1 1 e 0 0 0 0 0 204 8.501772052 124.419841 53.80410796 1 U 1 1 e 0 0 0 0 0 205 8.405547378 124.6901764 19.18316417 1 U 1 1 e 0 0 0 0 0 206 8.4057707 124.6857358 32.12126031 1 U 1 1 e 0 0 0 0 0 207 8.405750921 124.6916572 52.28161991 1 U 1 1 e 0 0 0 0 0 208 8.40546717 124.6880668 63.06161998 1 U 1 1 e 0 0 0 0 0 209 8.091444906 119.7043757 52.32959874 1 U 1 1 e 0 0 0 0 0 210 8.091676641 119.6990768 62.15695606 1 U 1 1 e 0 0 0 0 0 211 8.091658429 119.6983015 32.83244085 1 U 1 1 e 0 0 0 0 0 212 8.091335043 119.7003752 19.18927246 1 U 1 1 e 0 0 0 0 0 213 8.421367685 125.6023906 62.16470974 1 U 1 1 e 0 0 0 0 0 214 8.41685286 125.6102441 52.81852034 1 U 1 1 e 0 0 0 0 0 215 8.420168337 125.6054423 33.06617859 1 U 1 1 e 0 0 0 0 0 216 8.419366134 125.613765 19.19105127 1 U 1 1 e 0 0 0 0 0 217 8.068257322 112.845005 69.6818993 1 U 1 1 e 0 0 0 0 0 218 8.068702385 112.8531436 19.23811162 1 U 1 1 e 0 0 0 0 0 219 8.067764295 112.8419452 62.00249101 1 U 1 1 e 0 0 0 0 0 220 8.068209136 112.8475767 52.79983121 1 U 1 1 e 0 0 0 0 0 221 8.395315921 123.0447978 30.19744831 1 U 1 1 e 0 0 0 0 0 222 8.394871181 123.0461557 62.16651117 1 U 1 1 e 0 0 0 0 0 223 8.395081836 123.0528091 56.61529066 1 U 1 1 e 0 0 0 0 0 224 8.39537075 123.0395207 69.56549435 1 U 1 1 e 0 0 0 0 0 225 8.264158564 122.9491226 30.18169483 1 U 1 1 e 0 0 0 0 0 226 8.264258158 123.0474984 55.09278013 1 U 1 1 e 0 0 0 0 0 227 8.264034293 122.9425052 56.97507512 1 U 1 1 e 0 0 0 0 0 228 8.264660482 122.9876528 42.64891419 1 U 1 1 e 0 0 0 0 0 229 8.062009159 114.7549212 69.73384246 1 U 1 1 e 0 0 0 0 0 230 8.062432649 114.7587638 55.17300917 1 U 1 1 e 0 0 0 0 0 231 8.062186328 114.7556777 61.82113344 1 U 1 1 e 0 0 0 0 0 232 8.062676099 114.7584348 42.38443086 1 U 1 1 e 0 0 0 0 0 233 8.324114669 123.4214598 61.90082505 1 U 1 1 e 0 0 0 0 0 234 8.324146603 123.3586524 32.96039489 1 U 1 1 e 0 0 0 0 0 235 8.323887886 123.4142506 69.65869041 1 U 1 1 e 0 0 0 0 0 236 8.32330636 123.4034153 56.61861491 1 U 1 1 e 0 0 0 0 0 237 8.296415225 120.9736634 54.34659279 1 U 1 1 e 0 0 0 0 0 238 8.296182038 120.9675842 41.16068652 1 U 1 1 e 0 0 0 0 0 239 8.295730424 120.8932381 32.7135666 1 U 1 1 e 0 0 0 0 0 240 8.10477105 123.8835717 41.17852465 1 U 1 1 e 0 0 0 0 0 241 8.10430774 123.8942672 19.34259626 1 U 1 1 e 0 0 0 0 0 242 8.104387833 123.8820092 54.6617729 1 U 1 1 e 0 0 0 0 0 243 8.104219944 123.8937765 52.29895091 1 U 1 1 e 0 0 0 0 0 244 8.306261321 120.643546 53.74374937 1 U 1 1 e 0 0 0 0 0 245 8.305696348 120.5585412 28.94528405 1 U 1 1 e 0 0 0 0 0 246 8.46944254 116.2269358 58.28191229 1 U 1 1 e 0 0 0 0 0 247 8.468547392 116.2115568 32.1337572 1 U 1 1 e 0 0 0 0 0 248 8.469720256 116.2237088 64.08044285 1 U 1 1 e 0 0 0 0 0 249 8.413592329 125.9094946 19.14392573 1 U 1 1 e 0 0 0 0 0 250 8.41262189 126.0045099 63.88083616 1 U 1 1 e 0 0 0 0 0 251 8.41337593 125.9068126 52.84131727 1 U 1 1 e 0 0 0 0 0 252 8.412425875 126.0013935 58.37927169 1 U 1 1 e 0 0 0 0 0 253 8.267970124 118.7642339 19.11651742 1 U 1 1 e 0 0 0 0 0 254 8.268841415 118.7714462 32.84375104 1 U 1 1 e 0 0 0 0 0 255 8.268219776 118.7813238 52.71210128 1 U 1 1 e 0 0 0 0 0 256 8.268880894 118.768297 55.78412116 1 U 1 1 e 0 0 0 0 0 257 8.196468971 121.2648332 41.20051704 1 U 1 1 e 0 0 0 0 0 258 8.196704745 121.2636159 54.28272717 1 U 1 1 e 0 0 0 0 0 259 8.196635621 121.2526064 56.09678399 1 U 1 1 e 0 0 0 0 0 260 8.196199671 121.2599786 32.75705804 1 U 1 1 e 0 0 0 0 0 261 8.195987909 124.4976991 41.26569529 1 U 1 1 e 0 0 0 0 0 262 8.195873339 124.5125232 19.00618671 1 U 1 1 e 0 0 0 0 0 263 8.195769835 124.5102179 52.84377247 1 U 1 1 e 0 0 0 0 0 264 8.19562732 124.5009052 54.70433626 1 U 1 1 e 0 0 0 0 0 265 8.233622328 122.4062108 53.01705182 1 U 1 1 e 0 0 0 0 0 266 8.233728344 122.4182349 52.91895961 1 U 1 1 e 0 0 0 0 0 267 8.23374199 122.4172874 18.9486465 1 U 1 1 e 0 0 0 0 0 268 8.235116816 107.7201705 18.88687522 1 U 1 1 e 0 0 0 0 0 269 8.236926589 107.7509584 52.80615767 1 U 1 1 e 0 0 0 0 0 270 8.236926589 107.7509584 45.38355666 1 U 1 1 e 0 0 0 0 0 271 8.121317489 123.593587 45.44137495 1 U 1 1 e 0 0 0 0 0 272 8.121739508 123.6059083 52.77503377 1 U 1 1 e 0 0 0 0 0 273 8.121376406 123.6217735 19.30763189 1 U 1 1 e 0 0 0 0 0 274 8.063135781 112.7399094 69.69954028 1 U 1 1 e 0 0 0 0 0 275 8.184857933 126.5227187 52.35183211 1 U 1 1 e 0 0 0 0 0 276 8.184670918 126.5249898 19.27245597 1 U 1 1 e 0 0 0 0 0 277 8.184435551 126.5093635 61.92205502 1 U 1 1 e 0 0 0 0 0 278 8.184221614 126.511619 69.63437448 1 U 1 1 e 0 0 0 0 0 279 8.275422544 121.6732202 19.19323059 1 U 1 1 e 0 0 0 0 0 280 8.27631625 121.6483639 30.24423032 1 U 1 1 e 0 0 0 0 0 281 8.274847307 121.6566771 51.96074641 1 U 1 1 e 0 0 0 0 0 282 8.276366203 121.6472815 53.94988716 1 U 1 1 e 0 0 0 0 0 283 8.598844311 124.7469092 19.17172075 1 U 1 1 e 0 0 0 0 0 284 8.5991552 124.735389 32.23651404 1 U 1 1 e 0 0 0 0 0 285 8.598916509 124.7455738 52.54373686 1 U 1 1 e 0 0 0 0 0 286 8.599185931 124.7372969 63.21736956 1 U 1 1 e 0 0 0 0 0 287 8.30368337 120.4708046 19.25589432 1 U 1 1 e 0 0 0 0 0 288 8.299274298 120.2735711 31.05325013 1 U 1 1 e 0 0 0 0 0 289 8.298631654 120.3128235 52.3552506 1 U 1 1 e 0 0 0 0 0 290 8.299153438 120.2685148 55.86315094 1 U 1 1 e 0 0 0 0 0 291 8.419296417 125.5049836 31.03728473 1 U 1 1 e 0 0 0 0 0 292 8.421255159 125.5159183 55.91035848 1 U 1 1 e 0 0 0 0 0 293 8.419260523 125.614577 30.95068166 1 U 1 1 e 0 0 0 0 0 294 8.419223832 125.6104856 55.82933257 1 U 1 1 e 0 0 0 0 0 295 8.249267325 123.4690177 30.624186 1 U 1 1 e 0 0 0 0 0 296 8.248941161 123.4657457 32.71473103 1 U 1 1 e 0 0 0 0 0 297 8.249483052 123.4639111 55.53488619 1 U 1 1 e 0 0 0 0 0 298 8.249935828 123.4641305 59.85515866 1 U 1 1 e 0 0 0 0 0 299 8.465731204 120.643546 56.00959599 1 U 1 1 e 0 0 0 0 0 300 8.465731204 120.643546 63.35406435 1 U 1 1 e 0 0 0 0 0 301 8.467511522 120.6441072 29.47205816 1 U 1 1 e 0 0 0 0 0 302 8.467754379 120.6362453 32.30177454 1 U 1 1 e 0 0 0 0 0 303 8.437997311 121.6202572 32.41353807 1 U 1 1 e 0 0 0 0 0 304 8.438150905 121.6436211 29.1139944 1 U 1 1 e 0 0 0 0 0 305 8.437728591 121.5821672 55.95680345 1 U 1 1 e 0 0 0 0 0 306 8.419639114 121.867709 29.62104154 1 U 1 1 e 0 0 0 0 0 307 8.419219337 121.8378059 55.85215921 1 U 1 1 e 0 0 0 0 0 308 8.337250259 125.6151822 19.32814807 1 U 1 1 e 0 0 0 0 0 309 8.33513032 125.6151822 29.59626832 1 U 1 1 e 0 0 0 0 0 310 8.336683657 125.5543827 55.95279179 1 U 1 1 e 0 0 0 0 0 311 8.116353454 120.4813912 19.18382302 1 U 1 1 e 0 0 0 0 0 312 8.116384902 120.470224 60.95103674 1 U 1 1 e 0 0 0 0 0 313 8.116237306 120.481806 52.41749021 1 U 1 1 e 0 0 0 0 0 314 8.116169667 120.4738124 38.64521961 1 U 1 1 e 0 0 0 0 0 315 8.272043091 126.8203377 42.5664358 1 U 1 1 e 0 0 0 0 0 316 8.272246728 126.8169123 38.44221614 1 U 1 1 e 0 0 0 0 0 317 8.272023074 126.8210582 54.69081437 1 U 1 1 e 0 0 0 0 0 318 8.272695045 126.815916 60.99060044 1 U 1 1 e 0 0 0 0 0 319 8.263843955 122.970363 40.83249292 1 U 1 1 e 0 0 0 0 0 320 8.256266474 122.9876528 42.57033003 1 U 1 1 e 0 0 0 0 0 321 8.263695389 122.9544236 54.76990906 1 U 1 1 e 0 0 0 0 0 322 8.263395212 122.9675437 52.14541467 1 U 1 1 e 0 0 0 0 0 323 8.431063838 119.862177 56.32212656 1 U 1 1 e 0 0 0 0 0 324 8.431063838 119.862177 29.99142617 1 U 1 1 e 0 0 0 0 0 325 8.430404349 119.9584181 32.37349757 1 U 1 1 e 0 0 0 0 0 326 8.431291746 119.9605406 63.38212434 1 U 1 1 e 0 0 0 0 0 327 8.049722814 124.3550485 29.99142617 1 U 1 1 e 0 0 0 0 0 328 8.049722814 124.3550485 52.96242295 1 U 1 1 e 0 0 0 0 0 329 8.053071607 124.2848066 56.46236736 1 U 1 1 e 0 0 0 0 0 330 8.049722814 124.3550485 41.78945513 1 U 1 1 e 0 0 0 0 0 331 8.321599976 124.1688135 32.17285243 1 U 1 1 e 0 0 0 0 0 332 8.316499002 124.1965214 52.46264452 1 U 1 1 e 0 0 0 0 0 333 8.316012085 124.1808245 63.06816611 1 U 1 1 e 0 0 0 0 0 334 8.316373791 124.1976552 19.2187023 1 U 1 1 e 0 0 0 0 0 335 8.088986526 119.5362213 19.2042097 1 U 1 1 e 0 0 0 0 0 336 8.09201479 119.5362213 62.23391678 1 U 1 1 e 0 0 0 0 0 337 8.090421445 119.5362213 52.48485481 1 U 1 1 e 0 0 0 0 0 338 8.090696435 119.5362213 32.96590777 1 U 1 1 e 0 0 0 0 0 339 8.372286974 125.1845705 32.98508808 1 U 1 1 e 0 0 0 0 0 340 8.375328102 125.1511791 31.03343963 1 U 1 1 e 0 0 0 0 0 341 8.3748742 125.1582707 55.61899835 1 U 1 1 e 0 0 0 0 0 342 8.374651805 125.1625101 62.25477305 1 U 1 1 e 0 0 0 0 0 343 8.438873877 123.9501058 55.93346067 1 U 1 1 e 0 0 0 0 0 344 8.437848594 123.8969223 31.07551114 1 U 1 1 e 0 0 0 0 0 345 8.439473148 123.9531607 33.0374298 1 U 1 1 e 0 0 0 0 0 346 8.359401147 124.3870932 32.11508638 1 U 1 1 e 0 0 0 0 0 347 8.35967602 124.3688309 52.23473888 1 U 1 1 e 0 0 0 0 0 348 8.359436859 124.3710244 62.78197264 1 U 1 1 e 0 0 0 0 0 349 8.359653178 124.3676966 19.32495916 1 U 1 1 e 0 0 0 0 0 350 8.278090035 120.7545606 19.22138199 1 U 1 1 e 0 0 0 0 0 351 8.278734711 120.7545606 32.85446626 1 U 1 1 e 0 0 0 0 0 352 8.278306269 120.8264893 52.11126345 1 U 1 1 e 0 0 0 0 0 353 8.278290985 120.5826351 52.20949502 1 U 1 1 e 0 0 0 0 0 354 8.40776829 118.6746796 56.83454598 1 U 1 1 e 0 0 0 0 0 355 8.407977489 118.6746796 64.08664666 1 U 1 1 e 0 0 0 0 0 356 8.411196587 118.4947814 29.6596516 1 U 1 1 e 0 0 0 0 0 357 8.407840648 118.6746796 32.39458053 1 U 1 1 e 0 0 0 0 0 358 7.917986824 123.5736795 56.9471877 1 U 1 1 e 0 0 0 0 0 359 7.915571108 123.5883397 18.89127135 1 U 1 1 e 0 0 0 0 0 360 7.917986824 123.5736795 52.96242295 1 U 1 1 e 0 0 0 0 0 361 7.915283517 123.5936174 29.7472089 1 U 1 1 e 0 0 0 0 0 362 8.042789341 118.6901236 56.24399392 1 U 1 1 e 0 0 0 0 0 363 8.049722814 118.6901236 52.88429031 1 U 1 1 e 0 0 0 0 0 364 8.046416394 118.6603958 30.52925751 1 U 1 1 e 0 0 0 0 0 365 8.046461663 118.6764018 18.89488493 1 U 1 1 e 0 0 0 0 0 366 8.097303519 121.7965909 30.23802129 1 U 1 1 e 0 0 0 0 0 367 8.097028412 121.8603325 56.38685728 1 U 1 1 e 0 0 0 0 0 368 8.098257126 121.8155994 32.96046657 1 U 1 1 e 0 0 0 0 0 369 8.065198358 121.7543 56.33439969 1 U 1 1 e 0 0 0 0 0 370 8.065625895 121.7859596 32.8379505 1 U 1 1 e 0 0 0 0 0 371 8.064672664 121.7798614 32.98893462 1 U 1 1 e 0 0 0 0 0 372 8.065615247 121.7902849 62.35231337 1 U 1 1 e 0 0 0 0 0 373 8.265613808 125.1831872 32.72495612 1 U 1 1 e 0 0 0 0 0 374 8.265278233 125.3311598 32.84723036 1 U 1 1 e 0 0 0 0 0 375 8.265609815 125.1841945 62.27957242 1 U 1 1 e 0 0 0 0 0 376 8.265644849 125.3311598 62.37240201 1 U 1 1 e 0 0 0 0 0 377 8.454091383 125.6444014 31.0610053 1 U 1 1 e 0 0 0 0 0 378 8.451864257 125.7224441 55.77519807 1 U 1 1 e 0 0 0 0 0 379 8.455295549 125.6326504 32.95840002 1 U 1 1 e 0 0 0 0 0 380 8.451864257 125.5271019 62.33834001 1 U 1 1 e 0 0 0 0 0 381 8.320128267 110.4857497 30.92901787 1 U 1 1 e 0 0 0 0 0 382 8.320128267 110.4857497 55.69706542 1 U 1 1 e 0 0 0 0 0 383 8.320128267 110.4857497 44.5240976 1 U 1 1 e 0 0 0 0 0 384 8.46433204 115.9373436 58.47689862 1 U 1 1 e 0 0 0 0 0 385 8.186149166 123.855 19.50196995 1 U 1 1 e 0 0 0 0 0 386 8.186535617 123.855 52.67300173 1 U 1 1 e 0 0 0 0 0 387 8.380637997 119.9302184 55.97991254 1 U 1 1 e 0 0 0 0 0 388 8.403329945 117.322728 58.27544261 1 U 1 1 e 0 0 0 0 0 389 8.405739167 117.2982479 55.83002011 1 U 1 1 e 0 0 0 0 0 390 8.403329945 117.322728 63.74472756 1 U 1 1 e 0 0 0 0 0 391 8.255823234 115.4638297 61.91955801 1 U 1 1 e 0 0 0 0 0 392 8.249390988 115.4638297 58.17441116 1 U 1 1 e 0 0 0 0 0 393 8.396396472 110.8764342 61.79141151 1 U 1 1 e 0 0 0 0 0 394 8.396396472 110.8764342 45.14915874 1 U 1 1 e 0 0 0 0 0 395 8.223059643 120.8388882 53.58748409 1 U 1 1 e 0 0 0 0 0 396 8.223059643 120.8388882 28.97570182 1 U 1 1 e 0 0 0 0 0 397 8.223059643 120.8388882 45.14915874 1 U 1 1 e 0 0 0 0 0 398 8.336809305 126.7827596 50.433822 1 U 1 1 e 0 0 0 0 0 399 8.335896408 126.7810925 55.90751603 1 U 1 1 e 0 0 0 0 0 400 8.33619265 126.7711404 30.99068334 1 U 1 1 e 0 0 0 0 0 401 8.336954146 126.7829833 18.18247031 1 U 1 1 e 0 0 0 0 0 402 8.504652891 122.945821 30.74804241 1 U 1 1 e 0 0 0 0 0 403 8.514265516 121.8155994 30.6164873 1 U 1 1 e 0 0 0 0 0 404 8.514265516 121.8155994 32.33540543 1 U 1 1 e 0 0 0 0 0 405 8.516854352 121.7408346 56.44391792 1 U 1 1 e 0 0 0 0 0 406 8.517375386 121.7314707 63.07070298 1 U 1 1 e 0 0 0 0 0 407 8.507332043 122.9876528 56.32212656 1 U 1 1 e 0 0 0 0 0 408 8.486531623 110.4857497 45.22729138 1 U 1 1 e 0 0 0 0 0 409 8.486531623 110.4857497 56.32212656 1 U 1 1 e 0 0 0 0 0 410 8.484038386 110.4327608 30.66707827 1 U 1 1 e 0 0 0 0 0 411 8.236926589 115.7599901 58.35357526 1 U 1 1 e 0 0 0 0 0 412 8.236926589 115.7599901 45.30542402 1 U 1 1 e 0 0 0 0 0 413 8.236926589 115.7599901 63.97912549 1 U 1 1 e 0 0 0 0 0 414 8.332370206 122.7651128 63.87230531 1 U 1 1 e 0 0 0 0 0 415 8.334898299 122.9810147 55.80167838 1 U 1 1 e 0 0 0 0 0 416 8.332306946 122.7857296 58.63685049 1 U 1 1 e 0 0 0 0 0 417 8.442192791 123.9050381 56.23394887 1 U 1 1 e 0 0 0 0 0 418 8.439116271 123.9501058 56.27220912 1 U 1 1 e 0 0 0 0 0 419 8.028922395 127.6758665 58.04104469 1 U 1 1 e 0 0 0 0 0 420 8.028831324 127.6775647 31.10761115 1 U 1 1 e 0 0 0 0 0 421 8.028922395 127.6758665 56.08772864 1 U 1 1 e 0 0 0 0 0 422 8.028841655 127.6808307 33.13300812 1 U 1 1 e 0 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 1H . 'not observed' 11363.637 Hz . . . . . . 52649 1 2 . . N 15 15N . 'not observed' 2027.582 Hz . . . . . . 52649 1 3 . . C 13 13C . 'not observed' 16099.540 Hz . . . . . . 52649 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 1 $software_1 . . 52649 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 52649 _Spectral_peak_list.ID 2 _Spectral_peak_list.Name HNCO _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 '3D HNCO' _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 C #INAME 3 N #SPECTRUM HNCO HN C N 1 7.985338199 176.8708045 120.3463775 1 U 1 1 e 0 0 0 0 2 8.002113694 175.3408582 128.0179506 1 U 1 1 e 0 0 0 0 3 8.434642599 176.6636355 121.6462938 1 U 1 1 e 0 0 0 0 4 8.173525331 177.0142936 108.5996143 1 U 1 1 e 0 0 0 0 5 7.811961495 174.9646932 120.6140541 1 U 1 1 e 0 0 0 0 6 8.388462999 175.4280174 125.8287122 1 U 1 1 e 0 0 0 0 7 8.429523818 174.610397 123.0990888 1 U 1 1 e 0 0 0 0 8 8.607852613 176.1607325 122.4334175 1 U 1 1 e 0 0 0 0 9 7.977507922 174.8096955 120.9069804 1 U 1 1 e 0 0 0 0 10 8.529950895 175.9443159 120.9202762 1 U 1 1 e 0 0 0 0 11 7.863188051 175.3096991 122.2685118 1 U 1 1 e 0 0 0 0 12 8.09114202 177.9901885 113.1761687 1 U 1 1 e 0 0 0 0 13 8.338683893 175.767071 126.035732 1 U 1 1 e 0 0 0 0 14 8.178533697 177.6475776 119.5890105 1 U 1 1 e 0 0 0 0 15 8.093258434 176.4531449 120.2864939 1 U 1 1 e 0 0 0 0 16 8.537338333 176.148882 116.5364719 1 U 1 1 e 0 0 0 0 17 7.891147515 173.0753912 118.4419485 1 U 1 1 e 0 0 0 0 18 8.644310884 175.6676186 124.1935119 1 U 1 1 e 0 0 0 0 19 8.38157961 177.5826091 119.1320885 1 U 1 1 e 0 0 0 0 20 7.960240422 176.8954078 120.1372263 1 U 1 1 e 0 0 0 0 21 8.216415979 176.191334 122.1305549 1 U 1 1 e 0 0 0 0 22 8.255688872 176.5686617 115.5870619 1 U 1 1 e 0 0 0 0 23 8.151981994 174.5989352 116.5437039 1 U 1 1 e 0 0 0 0 24 8.324749189 173.8755576 128.2370118 1 U 1 1 e 0 0 0 0 25 8.406225073 176.9257614 121.4488067 1 U 1 1 e 0 0 0 0 26 8.303540171 176.0965732 125.5714217 1 U 1 1 e 0 0 0 0 27 8.328402435 177.5385404 121.4596168 1 U 1 1 e 0 0 0 0 28 8.388462999 176.3579034 124.4613235 1 U 1 1 e 0 0 0 0 29 8.419078371 176.9455744 116.5234571 1 U 1 1 e 0 0 0 0 30 8.373841941 174.3473936 126.4279365 1 U 1 1 e 0 0 0 0 31 8.276678647 177.5779205 121.1103129 1 U 1 1 e 0 0 0 0 32 8.337218571 176.4218744 123.0918693 1 U 1 1 e 0 0 0 0 33 8.415137883 175.6139518 127.4628295 1 U 1 1 e 0 0 0 0 34 8.233671878 177.0872745 114.8788503 1 U 1 1 e 0 0 0 0 35 8.416392193 174.4039641 123.9097678 1 U 1 1 e 0 0 0 0 36 8.460301398 177.3945789 115.8260394 1 U 1 1 e 0 0 0 0 37 8.463913052 174.8830248 123.1780886 1 U 1 1 e 0 0 0 0 38 8.166591858 176.522001 115.4365579 1 U 1 1 e 0 0 0 0 39 8.344865904 174.5009232 123.6399822 1 U 1 1 e 0 0 0 0 40 8.332995214 175.9750092 125.2817567 1 U 1 1 e 0 0 0 0 41 8.340609154 177.6261849 118.4319314 1 U 1 1 e 0 0 0 0 42 8.304041685 174.84163 125.2653473 1 U 1 1 e 0 0 0 0 43 8.521934032 177.7793912 120.137732 1 U 1 1 e 0 0 0 0 44 8.368703976 176.7767376 116.5501032 1 U 1 1 e 0 0 0 0 45 8.35335924 174.5226659 120.6115892 1 U 1 1 e 0 0 0 0 46 8.292909707 174.648466 110.8051062 1 U 1 1 e 0 0 0 0 47 8.536056072 177.2759763 120.6232591 1 U 1 1 e 0 0 0 0 48 8.399934865 176.2338519 122.3100422 1 U 1 1 e 0 0 0 0 49 8.453971206 176.8681021 110.0857285 1 U 1 1 e 0 0 0 0 50 8.194869165 174.0026628 123.8834912 1 U 1 1 e 0 0 0 0 51 8.382237409 178.0937142 119.8962529 1 U 1 1 e 0 0 0 0 52 8.26767922 176.5515537 116.7822779 1 U 1 1 e 0 0 0 0 53 8.366953722 174.5180663 123.0760897 1 U 1 1 e 0 0 0 0 54 8.347512304 176.3102914 122.515331 1 U 1 1 e 0 0 0 0 55 8.394986926 176.0335175 125.318941 1 U 1 1 e 0 0 0 0 56 8.403420719 177.8477643 120.2998608 1 U 1 1 e 0 0 0 0 57 8.322614051 176.6814306 120.8291891 1 U 1 1 e 0 0 0 0 58 8.354100312 176.110379 121.4501986 1 U 1 1 e 0 0 0 0 59 8.319128267 176.7407977 109.1465698 1 U 1 1 e 0 0 0 0 60 8.246502147 173.999054 120.6128208 1 U 1 1 e 0 0 0 0 61 8.221277181 176.840282 114.3108222 1 U 1 1 e 0 0 0 0 62 8.201634431 174.9320989 116.454722 1 U 1 1 e 0 0 0 0 63 8.387211338 174.6024262 123.6311691 1 U 1 1 e 0 0 0 0 64 8.336098487 176.0958737 124.205128 1 U 1 1 e 0 0 0 0 65 8.464731204 176.850196 122.0000238 1 U 1 1 e 0 0 0 0 66 8.367410895 175.8565847 126.9250432 1 U 1 1 e 0 0 0 0 67 8.230205065 177.1907708 108.899082 1 U 1 1 e 0 0 0 0 68 8.443292837 176.1303735 121.4485604 1 U 1 1 e 0 0 0 0 69 8.08758701 176.2095492 121.4237638 1 U 1 1 e 0 0 0 0 70 8.503202569 175.5656797 124.403453 1 U 1 1 e 0 0 0 0 71 8.404407188 176.5279676 124.7085529 1 U 1 1 e 0 0 0 0 72 8.091322989 177.7026124 119.7564958 1 U 1 1 e 0 0 0 0 73 8.422030821 175.9162032 125.5545672 1 U 1 1 e 0 0 0 0 74 8.074644401 178.0619869 112.9417696 1 U 1 1 e 0 0 0 0 75 8.393620197 174.6772024 123.0746799 1 U 1 1 e 0 0 0 0 76 8.264516025 176.4706675 122.8721397 1 U 1 1 e 0 0 0 0 77 8.061524996 177.632402 114.6652013 1 U 1 1 e 0 0 0 0 78 8.323365837 174.6839455 123.3674943 1 U 1 1 e 0 0 0 0 79 8.295935146 176.342273 120.9646146 1 U 1 1 e 0 0 0 0 80 8.103314253 175.7294331 123.8979003 1 U 1 1 e 0 0 0 0 81 8.304513271 177.4190153 120.5809821 1 U 1 1 e 0 0 0 0 82 8.470621624 177.0576839 116.2474193 1 U 1 1 e 0 0 0 0 83 8.409263418 174.6075297 126.1021899 1 U 1 1 e 0 0 0 0 84 8.268398012 178.0488345 118.7224278 1 U 1 1 e 0 0 0 0 85 8.196191516 176.2582957 121.197553 1 U 1 1 e 0 0 0 0 86 8.1953342 176.3608483 124.4623095 1 U 1 1 e 0 0 0 0 87 8.234608275 177.9481955 122.3398543 1 U 1 1 e 0 0 0 0 88 8.235926589 178.6005698 107.7791811 1 U 1 1 e 0 0 0 0 89 8.121026249 174.291882 123.631127 1 U 1 1 e 0 0 0 0 90 8.062316349 178.1530386 112.7119536 1 U 1 1 e 0 0 0 0 91 8.185476995 174.2692803 126.4324663 1 U 1 1 e 0 0 0 0 92 8.275406032 177.2952074 121.6710728 1 U 1 1 e 0 0 0 0 93 8.597695112 176.637068 124.7343505 1 U 1 1 e 0 0 0 0 94 8.298976928 177.798115 120.3075967 1 U 1 1 e 0 0 0 0 95 8.415431332 176.1764499 125.5549836 1 U 1 1 e 0 0 0 0 96 8.251257508 175.8990324 123.3858582 1 U 1 1 e 0 0 0 0 97 8.468082543 176.8636867 120.6324551 1 U 1 1 e 0 0 0 0 98 8.439502761 176.0855071 121.6927367 1 U 1 1 e 0 0 0 0 99 8.41812816 175.8475029 121.7781937 1 U 1 1 e 0 0 0 0 100 8.337362531 175.4770216 125.5766953 1 U 1 1 e 0 0 0 0 101 8.118057546 177.3424887 120.3591573 1 U 1 1 e 0 0 0 0 102 8.270593955 176.0297084 126.9226232 1 U 1 1 e 0 0 0 0 103 8.258924014 176.5227212 123.0232767 1 U 1 1 e 0 0 0 0 104 8.431636105 176.9337917 119.8847895 1 U 1 1 e 0 0 0 0 105 8.055656287 176.3579034 124.1878457 1 U 1 1 e 0 0 0 0 106 8.319128267 176.5767001 124.1878457 1 U 1 1 e 0 0 0 0 107 8.08934287 177.8238212 119.558158 1 U 1 1 e 0 0 0 0 108 8.374179785 175.9950011 125.0739205 1 U 1 1 e 0 0 0 0 109 8.430656042 175.8138619 123.623176 1 U 1 1 e 0 0 0 0 110 8.046399942 175.3812115 119.2731359 1 U 1 1 e 0 0 0 0 111 8.35891363 176.5102273 124.3784633 1 U 1 1 e 0 0 0 0 112 8.277527428 177.2877895 120.6326351 1 U 1 1 e 0 0 0 0 113 8.409263418 177.8347813 118.7182909 1 U 1 1 e 0 0 0 0 114 7.916986824 176.9595944 123.6408902 1 U 1 1 e 0 0 0 0 115 8.044032509 178.0939256 118.6839109 1 U 1 1 e 0 0 0 0 116 8.093294409 176.3470462 121.8571584 1 U 1 1 e 0 0 0 0 117 8.063708571 176.429348 121.7291507 1 U 1 1 e 0 0 0 0 118 8.263660482 175.9750092 125.2817567 1 U 1 1 e 0 0 0 0 119 8.450864257 175.92031 125.5552345 1 U 1 1 e 0 0 0 0 120 8.319128267 176.3032042 110.5139585 1 U 1 1 e 0 0 0 0 121 8.477710779 176.869691 110.5158347 1 U 1 1 e 0 0 0 0 122 8.402329945 176.522001 117.3509021 1 U 1 1 e 0 0 0 0 123 8.24535765 174.9090141 115.4263966 1 U 1 1 e 0 0 0 0 124 8.395396472 175.1545215 110.7874363 1 U 1 1 e 0 0 0 0 125 8.219940958 173.7637948 120.8900467 1 U 1 1 e 0 0 0 0 126 8.337398286 175.7591372 126.6870341 1 U 1 1 e 0 0 0 0 127 8.505498516 176.2002862 122.8677988 1 U 1 1 e 0 0 0 0 128 8.513265516 177.0689928 121.726546 1 U 1 1 e 0 0 0 0 129 8.47859815 176.9048952 110.5139585 1 U 1 1 e 0 0 0 0 130 8.234934391 174.1549916 115.7256026 1 U 1 1 e 0 0 0 0 131 8.330896091 174.3960708 122.7690221 1 U 1 1 e 0 0 0 0 132 8.439891372 175.9443111 123.9815852 1 U 1 1 e 0 0 0 0 133 8.027922395 175.4827166 127.7430564 1 U 1 1 e 0 0 0 0 134 8.727890823 176.7871903 120.6682428 1 U 1 1 e 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 1H . 'not observed' 11363.637 Hz . . . . . . 52649 2 2 . . N 15 15N . 'not observed' 2838.611 Hz . . . . . . 52649 2 3 . . C 13 13C . 'not observed' 2817.787 Hz . . . . . . 52649 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 1 $software_1 . . 52649 2 2 $software_2 . . 52649 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 52649 _Spectral_peak_list.ID 3 _Spectral_peak_list.Name HNCA _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 3 _Spectral_peak_list.Experiment_name '3D HNCA' _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 C #INAME 3 N #SPECTRUM HNCA HN C N 1 8.435190604 53.42043408 121.6753974 1 U 1 1 e 0 0 0 0 2 7.985427271 56.74992191 120.3816904 1 U 1 1 e 0 0 0 0 3 7.985077366 56.12498777 120.3549491 1 U 1 1 e 0 0 0 0 4 8.001060346 57.801885 128.0786781 1 U 1 1 e 0 0 0 0 5 8.001239595 56.23438866 128.0572979 1 U 1 1 e 0 0 0 0 6 8.172525331 44.11211256 108.6266143 1 U 1 1 e 0 0 0 0 7 8.386674996 52.54750458 125.9194071 1 U 1 1 e 0 0 0 0 8 8.429394967 56.6331995 123.1280787 1 U 1 1 e 0 0 0 0 9 8.267167983 44.34201738 110.7452455 1 U 1 1 e 0 0 0 0 10 8.608931413 54.07909766 122.4258128 1 U 1 1 e 0 0 0 0 11 8.608628946 62.41312321 122.3544653 1 U 1 1 e 0 0 0 0 12 8.324982211 55.84635168 118.945986 1 U 1 1 e 0 0 0 0 13 7.97810192 55.93620547 120.9969922 1 U 1 1 e 0 0 0 0 14 7.977406993 59.0549288 120.8964575 1 U 1 1 e 0 0 0 0 15 7.863776688 52.56083623 122.289681 1 U 1 1 e 0 0 0 0 16 8.07481945 62.22025171 113.2031687 1 U 1 1 e 0 0 0 0 17 8.081275656 52.87740335 113.2031687 1 U 1 1 e 0 0 0 0 18 8.335647659 55.8916671 126.0592954 1 U 1 1 e 0 0 0 0 19 8.177644915 62.09474735 119.6595553 1 U 1 1 e 0 0 0 0 20 8.095153828 53.32309928 120.2141131 1 U 1 1 e 0 0 0 0 21 8.536557303 58.25844928 116.5555299 1 U 1 1 e 0 0 0 0 22 7.891357428 53.20559738 118.4514477 1 U 1 1 e 0 0 0 0 23 8.542074347 56.09982416 123.2931125 1 U 1 1 e 0 0 0 0 24 8.64347365 56.30229941 124.2377796 1 U 1 1 e 0 0 0 0 25 8.643880272 51.85969815 124.2421602 1 U 1 1 e 0 0 0 0 26 8.401329945 56.06610609 120.3861573 1 U 1 1 e 0 0 0 0 27 8.131874556 53.00443738 121.7963848 1 U 1 1 e 0 0 0 0 28 8.396057783 56.7687022 119.1510867 1 U 1 1 e 0 0 0 0 29 8.394135315 63.92146907 119.0187686 1 U 1 1 e 0 0 0 0 30 7.958957997 56.75733811 120.2065168 1 U 1 1 e 0 0 0 0 31 7.959705963 56.11636825 120.2224523 1 U 1 1 e 0 0 0 0 32 8.20731439 56.21200263 122.0236536 1 U 1 1 e 0 0 0 0 33 8.204861164 56.29064402 122.0623094 1 U 1 1 e 0 0 0 0 34 8.254941743 61.84959997 115.5675014 1 U 1 1 e 0 0 0 0 35 8.256160531 56.24984998 115.5792103 1 U 1 1 e 0 0 0 0 36 8.151724911 61.69151481 116.5574689 1 U 1 1 e 0 0 0 0 37 8.15071065 69.85466214 116.5938111 1 U 1 1 e 0 0 0 0 38 8.324436517 50.64960992 128.2122207 1 U 1 1 e 0 0 0 0 39 8.325204713 61.59094434 128.2132439 1 U 1 1 e 0 0 0 0 40 8.407073143 55.98772492 121.5439272 1 U 1 1 e 0 0 0 0 41 8.405050702 63.07039175 121.4841181 1 U 1 1 e 0 0 0 0 42 8.303092074 52.30909595 125.6161098 1 U 1 1 e 0 0 0 0 43 8.302790196 55.977845 125.5368579 1 U 1 1 e 0 0 0 0 44 8.328724396 52.31295607 121.4878672 1 U 1 1 e 0 0 0 0 45 8.327633382 56.10869216 121.3524782 1 U 1 1 e 0 0 0 0 46 8.386352866 56.09916985 124.4323204 1 U 1 1 e 0 0 0 0 47 8.385464052 54.2800198 124.4355537 1 U 1 1 e 0 0 0 0 48 8.419011431 58.25279382 116.5283906 1 U 1 1 e 0 0 0 0 49 8.41963823 63.16655615 116.5332071 1 U 1 1 e 0 0 0 0 50 8.373220722 52.44463466 126.4672354 1 U 1 1 e 0 0 0 0 51 8.372534741 58.26534717 126.4781814 1 U 1 1 e 0 0 0 0 52 8.27880217 52.44071638 121.1337362 1 U 1 1 e 0 0 0 0 53 8.27724107 56.27069793 121.1027831 1 U 1 1 e 0 0 0 0 54 8.330422097 56.27153206 123.0151601 1 U 1 1 e 0 0 0 0 55 8.337082402 55.73707612 123.0832857 1 U 1 1 e 0 0 0 0 56 8.414666209 50.52186664 127.4804538 1 U 1 1 e 0 0 0 0 57 8.414759035 55.70880039 127.4837358 1 U 1 1 e 0 0 0 0 58 8.23338315 61.95123729 114.9032527 1 U 1 1 e 0 0 0 0 59 8.233469016 63.08004343 114.8956465 1 U 1 1 e 0 0 0 0 60 8.415196892 61.92590684 123.941368 1 U 1 1 e 0 0 0 0 61 8.415196892 53.72218579 123.941368 1 U 1 1 e 0 0 0 0 62 8.464139774 58.65558229 115.8377436 1 U 1 1 e 0 0 0 0 63 8.455379837 63.23075203 115.9378436 1 U 1 1 e 0 0 0 0 64 8.462289748 58.50852354 123.2234979 1 U 1 1 e 0 0 0 0 65 8.463165864 56.28197607 123.2415399 1 U 1 1 e 0 0 0 0 66 8.168623907 62.07123088 115.3449492 1 U 1 1 e 0 0 0 0 67 8.16871625 56.26745326 115.332585 1 U 1 1 e 0 0 0 0 68 8.34586216 56.06610609 123.6678902 1 U 1 1 e 0 0 0 0 69 8.34586216 62.04310286 123.6678902 1 U 1 1 e 0 0 0 0 70 8.333072433 52.52180433 125.4706839 1 U 1 1 e 0 0 0 0 71 8.332702159 55.98243856 125.2753417 1 U 1 1 e 0 0 0 0 72 8.338928687 55.94891008 118.4718131 1 U 1 1 e 0 0 0 0 73 8.341247218 52.66876258 118.4197367 1 U 1 1 e 0 0 0 0 74 8.304226683 52.68999372 125.3724721 1 U 1 1 e 0 0 0 0 75 8.301010417 55.94730229 125.3453329 1 U 1 1 e 0 0 0 0 76 8.521162466 56.75467135 120.2134951 1 U 1 1 e 0 0 0 0 77 8.52093424 52.70870101 120.1980808 1 U 1 1 e 0 0 0 0 78 8.368093395 56.74176771 116.6109777 1 U 1 1 e 0 0 0 0 79 8.368375693 58.49100571 116.6151291 1 U 1 1 e 0 0 0 0 80 8.351978748 58.59334969 120.6330451 1 U 1 1 e 0 0 0 0 81 8.353397687 58.43028016 120.6648245 1 U 1 1 e 0 0 0 0 82 8.291842813 58.40776116 110.8602056 1 U 1 1 e 0 0 0 0 83 8.292469042 44.77965499 110.871208 1 U 1 1 e 0 0 0 0 84 8.535417247 63.32987129 120.6186825 1 U 1 1 e 0 0 0 0 85 8.535451839 55.91312754 120.6226046 1 U 1 1 e 0 0 0 0 86 8.398863697 56.39891586 122.3803463 1 U 1 1 e 0 0 0 0 87 8.394396472 55.94891008 122.5739793 1 U 1 1 e 0 0 0 0 88 8.456402036 56.39937377 110.1645531 1 U 1 1 e 0 0 0 0 89 8.452508244 45.24175243 110.0940252 1 U 1 1 e 0 0 0 0 90 8.185903759 52.67161275 123.8916211 1 U 1 1 e 0 0 0 0 91 8.186504987 45.17653397 123.8807373 1 U 1 1 e 0 0 0 0 92 8.381510168 56.27519266 119.9322181 1 U 1 1 e 0 0 0 0 93 8.382137165 52.78256994 119.8929096 1 U 1 1 e 0 0 0 0 94 8.268026446 56.26144998 116.7967838 1 U 1 1 e 0 0 0 0 95 8.267758933 58.45898569 116.7800821 1 U 1 1 e 0 0 0 0 96 8.367146031 56.26564895 123.0637521 1 U 1 1 e 0 0 0 0 97 8.367670589 58.442743 123.086266 1 U 1 1 e 0 0 0 0 98 8.34572799 56.30680192 122.6633855 1 U 1 1 e 0 0 0 0 99 8.34572799 56.20246977 122.5513527 1 U 1 1 e 0 0 0 0 100 8.394319338 56.32910714 125.4217727 1 U 1 1 e 0 0 0 0 101 8.394389847 52.62762948 125.4068876 1 U 1 1 e 0 0 0 0 102 8.404371149 52.62444441 120.2573471 1 U 1 1 e 0 0 0 0 103 8.401329945 57.00367421 120.3861573 1 U 1 1 e 0 0 0 0 104 8.322517152 56.13243356 120.8664234 1 U 1 1 e 0 0 0 0 105 8.323883102 56.98355596 120.8372234 1 U 1 1 e 0 0 0 0 106 8.352563007 56.13266766 121.458221 1 U 1 1 e 0 0 0 0 107 8.352795633 54.77694993 121.4800683 1 U 1 1 e 0 0 0 0 108 8.318317722 54.78985659 109.1712578 1 U 1 1 e 0 0 0 0 109 8.318226167 45.47018751 109.173014 1 U 1 1 e 0 0 0 0 110 8.247075505 45.46250723 120.6133714 1 U 1 1 e 0 0 0 0 111 8.246664519 54.47608402 120.5971942 1 U 1 1 e 0 0 0 0 112 8.221406179 61.82468633 114.3167317 1 U 1 1 e 0 0 0 0 113 8.221978048 54.47454996 114.2981869 1 U 1 1 e 0 0 0 0 114 8.200976788 61.83293998 116.3339333 1 U 1 1 e 0 0 0 0 115 8.202118255 62.48189926 116.4369613 1 U 1 1 e 0 0 0 0 116 8.387202831 62.46558745 123.6356918 1 U 1 1 e 0 0 0 0 117 8.387051555 56.4596518 123.6261507 1 U 1 1 e 0 0 0 0 118 8.336959095 56.48282084 124.2624473 1 U 1 1 e 0 0 0 0 119 8.335355913 54.18618126 124.2397756 1 U 1 1 e 0 0 0 0 120 8.463731204 63.09786699 122.0270238 1 U 1 1 e 0 0 0 0 121 8.463731204 55.83171406 122.0270238 1 U 1 1 e 0 0 0 0 122 8.36666258 50.44069737 126.9496232 1 U 1 1 e 0 0 0 0 123 8.36666258 55.83171406 126.9496232 1 U 1 1 e 0 0 0 0 124 8.229250308 63.2205616 108.9620257 1 U 1 1 e 0 0 0 0 125 8.229336711 44.48155916 108.9619137 1 U 1 1 e 0 0 0 0 126 8.439734219 63.12114367 121.4973103 1 U 1 1 e 0 0 0 0 127 8.441615077 56.03059118 121.5178335 1 U 1 1 e 0 0 0 0 128 8.088849147 56.07641083 121.4755604 1 U 1 1 e 0 0 0 0 129 8.089323653 62.04310286 121.4800683 1 U 1 1 e 0 0 0 0 130 8.504671397 62.03479735 124.3932661 1 U 1 1 e 0 0 0 0 131 8.504127175 53.83941092 124.3902711 1 U 1 1 e 0 0 0 0 132 8.405037633 63.06901886 124.7042379 1 U 1 1 e 0 0 0 0 133 8.405022012 52.36526384 124.6854058 1 U 1 1 e 0 0 0 0 134 8.090019463 62.2284202 119.6690537 1 U 1 1 e 0 0 0 0 135 8.089398309 52.43173112 119.6894872 1 U 1 1 e 0 0 0 0 136 8.421407301 62.13786258 125.5947687 1 U 1 1 e 0 0 0 0 137 8.072945386 52.90534657 112.9980681 1 U 1 1 e 0 0 0 0 138 8.072656752 62.13112518 112.9929244 1 U 1 1 e 0 0 0 0 139 8.393420347 56.66132169 123.1163653 1 U 1 1 e 0 0 0 0 140 8.394037803 62.15741803 123.0918573 1 U 1 1 e 0 0 0 0 141 8.263490086 56.6506835 122.9706462 1 U 1 1 e 0 0 0 0 142 8.263323735 55.34439498 122.9282758 1 U 1 1 e 0 0 0 0 143 8.061161933 61.86858549 114.7546499 1 U 1 1 e 0 0 0 0 144 8.06059394 55.32619303 114.749402 1 U 1 1 e 0 0 0 0 145 8.323536337 56.67848114 123.4052457 1 U 1 1 e 0 0 0 0 146 8.323672819 61.87337537 123.4131302 1 U 1 1 e 0 0 0 0 147 8.295187704 56.64999278 120.9670066 1 U 1 1 e 0 0 0 0 148 8.295397655 54.49513155 120.9475416 1 U 1 1 e 0 0 0 0 149 8.103478242 54.49635455 123.8902952 1 U 1 1 e 0 0 0 0 150 8.10277659 52.37961453 123.8863628 1 U 1 1 e 0 0 0 0 151 8.304261321 53.60498978 120.6596351 1 U 1 1 e 0 0 0 0 152 8.470236398 58.32436338 116.2524865 1 U 1 1 e 0 0 0 0 153 8.467720256 64.13290285 116.2237088 1 U 1 1 e 0 0 0 0 154 8.469679557 63.37419019 116.2340213 1 U 1 1 e 0 0 0 0 155 8.415196892 52.90181369 125.8557122 1 U 1 1 e 0 0 0 0 156 8.413386191 58.30039903 125.96658 1 U 1 1 e 0 0 0 0 157 8.267870076 52.90582584 118.7710192 1 U 1 1 e 0 0 0 0 158 8.267874149 55.8085904 118.7675453 1 U 1 1 e 0 0 0 0 159 8.195704202 54.44693596 121.2679867 1 U 1 1 e 0 0 0 0 160 8.194896012 55.82829556 121.2555784 1 U 1 1 e 0 0 0 0 161 8.194842552 54.47188365 124.4826714 1 U 1 1 e 0 0 0 0 162 8.194814712 52.9816546 124.4853196 1 U 1 1 e 0 0 0 0 163 8.231622328 53.06951182 122.4062108 1 U 1 1 e 0 0 0 0 164 8.233356992 52.98214498 122.4081422 1 U 1 1 e 0 0 0 0 165 8.234926589 53.0190097 107.8061811 1 U 1 1 e 0 0 0 0 166 8.234926589 45.40126873 107.8061811 1 U 1 1 e 0 0 0 0 167 8.121549302 52.83778733 123.6229653 1 U 1 1 e 0 0 0 0 168 8.12119943 45.43293194 123.6288085 1 U 1 1 e 0 0 0 0 169 8.063186598 61.92982494 112.7503271 1 U 1 1 e 0 0 0 0 170 8.065536528 52.88197653 112.8196709 1 U 1 1 e 0 0 0 0 171 8.184469917 52.40335174 126.5005681 1 U 1 1 e 0 0 0 0 172 8.184307086 61.91863429 126.5213349 1 U 1 1 e 0 0 0 0 173 8.275530347 53.85257678 121.6577023 1 U 1 1 e 0 0 0 0 174 8.27590111 52.36116607 121.7092072 1 U 1 1 e 0 0 0 0 175 8.597032891 52.59694574 124.7582033 1 U 1 1 e 0 0 0 0 176 8.597119003 63.22193913 124.7468875 1 U 1 1 e 0 0 0 0 177 8.302842919 52.45247837 120.4614875 1 U 1 1 e 0 0 0 0 178 8.299147863 55.89665344 120.3095201 1 U 1 1 e 0 0 0 0 179 8.419255159 55.96281848 125.5159183 1 U 1 1 e 0 0 0 0 180 8.420059562 55.83852027 125.5966867 1 U 1 1 e 0 0 0 0 181 8.248639136 59.89889256 123.4508671 1 U 1 1 e 0 0 0 0 182 8.248409217 55.84188082 123.4584394 1 U 1 1 e 0 0 0 0 183 8.470664677 56.06610609 120.6596351 1 U 1 1 e 0 0 0 0 184 8.470664677 63.33225902 120.6596351 1 U 1 1 e 0 0 0 0 185 8.435728591 56.00926345 121.5821672 1 U 1 1 e 0 0 0 0 186 8.414945843 55.91518304 121.7738106 1 U 1 1 e 0 0 0 0 187 8.335968894 52.55942847 125.5660534 1 U 1 1 e 0 0 0 0 188 8.336973343 55.87438507 125.6341409 1 U 1 1 e 0 0 0 0 189 8.115798542 60.99079933 120.4575455 1 U 1 1 e 0 0 0 0 190 8.115213842 52.53442947 120.4609895 1 U 1 1 e 0 0 0 0 191 8.271754073 60.99536595 126.8363908 1 U 1 1 e 0 0 0 0 192 8.271129445 54.7755448 126.8214481 1 U 1 1 e 0 0 0 0 193 8.262660482 54.65975391 122.847457 1 U 1 1 e 0 0 0 0 194 8.263573103 52.30537987 123.0057095 1 U 1 1 e 0 0 0 0 195 8.267924797 56.32962511 123.3944125 1 U 1 1 e 0 0 0 0 196 8.430539186 63.38563501 119.9615772 1 U 1 1 e 0 0 0 0 197 8.429063838 56.41769414 119.8392018 1 U 1 1 e 0 0 0 0 198 8.05186357 56.3765706 124.2753886 1 U 1 1 e 0 0 0 0 199 8.054656287 53.0190097 124.2148457 1 U 1 1 e 0 0 0 0 200 8.316230998 63.10849719 124.2017544 1 U 1 1 e 0 0 0 0 201 8.315732482 52.46755178 124.1824031 1 U 1 1 e 0 0 0 0 202 8.088421445 52.53731481 119.5362213 1 U 1 1 e 0 0 0 0 203 8.09001479 62.28637678 119.5362213 1 U 1 1 e 0 0 0 0 204 8.374140458 55.72691595 125.1400637 1 U 1 1 e 0 0 0 0 205 8.373396741 62.2743477 125.1473989 1 U 1 1 e 0 0 0 0 206 8.430075215 54.4179148 123.7536924 1 U 1 1 e 0 0 0 0 207 8.429515395 55.72148878 123.9453793 1 U 1 1 e 0 0 0 0 208 8.358661515 52.26619176 124.3516349 1 U 1 1 e 0 0 0 0 209 8.359106213 62.81733689 124.375829 1 U 1 1 e 0 0 0 0 210 8.276290985 52.00949502 120.5826351 1 U 1 1 e 0 0 0 0 211 8.277094753 52.16789636 120.8628558 1 U 1 1 e 0 0 0 0 212 8.408263418 64.15263113 118.7452909 1 U 1 1 e 0 0 0 0 213 8.408263418 56.8864782 118.7452909 1 U 1 1 e 0 0 0 0 214 7.915986824 53.0190097 123.6678902 1 U 1 1 e 0 0 0 0 215 7.915986824 56.8864782 123.6678902 1 U 1 1 e 0 0 0 0 216 8.047722814 53.0190097 118.7452909 1 U 1 1 e 0 0 0 0 217 8.040789341 56.30049812 118.7452909 1 U 1 1 e 0 0 0 0 218 8.096257126 56.41769414 121.753546 1 U 1 1 e 0 0 0 0 219 8.063643483 62.410512 121.7669638 1 U 1 1 e 0 0 0 0 220 8.063219068 56.50573337 121.7454741 1 U 1 1 e 0 0 0 0 221 8.264581963 62.35168197 125.1908754 1 U 1 1 e 0 0 0 0 222 8.263644849 62.42486201 125.3311598 1 U 1 1 e 0 0 0 0 223 8.456797731 62.27749489 125.5822345 1 U 1 1 e 0 0 0 0 224 8.456797731 55.83171406 125.5822345 1 U 1 1 e 0 0 0 0 225 8.318128267 44.58089662 110.5409585 1 U 1 1 e 0 0 0 0 226 8.318128267 55.83171406 110.5409585 1 U 1 1 e 0 0 0 0 227 8.45651208 58.55848156 115.9378436 1 U 1 1 e 0 0 0 0 228 8.185032868 45.203263 123.855 1 U 1 1 e 0 0 0 0 229 8.378637997 56.03237254 119.9302184 1 U 1 1 e 0 0 0 0 230 8.404015142 56.1027052 117.30648 1 U 1 1 e 0 0 0 0 231 8.401329945 58.29283038 117.3779021 1 U 1 1 e 0 0 0 0 232 8.253823234 61.97201801 115.4638297 1 U 1 1 e 0 0 0 0 233 8.247390988 58.22687116 115.4638297 1 U 1 1 e 0 0 0 0 234 8.253397383 69.80504905 115.4716219 1 U 1 1 e 0 0 0 0 235 8.394396472 61.92590684 110.8144363 1 U 1 1 e 0 0 0 0 236 8.401329945 45.1668767 110.8144363 1 U 1 1 e 0 0 0 0 237 8.221059643 53.72218579 120.9331128 1 U 1 1 e 0 0 0 0 238 8.221059643 45.1668767 120.9331128 1 U 1 1 e 0 0 0 0 239 8.336195795 50.47010613 126.7548956 1 U 1 1 e 0 0 0 0 240 8.335791979 55.85420367 126.7910769 1 U 1 1 e 0 0 0 0 241 8.505332043 56.53489015 122.847457 1 U 1 1 e 0 0 0 0 242 8.516420271 56.5261857 121.7367279 1 U 1 1 e 0 0 0 0 243 8.516565064 63.06062858 121.7476823 1 U 1 1 e 0 0 0 0 244 8.47759815 45.1668767 110.5409585 1 U 1 1 e 0 0 0 0 245 8.484531623 56.53489015 110.5409585 1 U 1 1 e 0 0 0 0 246 8.234926589 58.41002639 115.7370357 1 U 1 1 e 0 0 0 0 247 8.234926589 45.28407271 115.7370357 1 U 1 1 e 0 0 0 0 248 8.336212529 55.71219743 123.0639929 1 U 1 1 e 0 0 0 0 249 8.330560538 58.4189873 122.7941028 1 U 1 1 e 0 0 0 0 250 8.439043657 56.39681498 123.9453793 1 U 1 1 e 0 0 0 0 251 8.440192791 56.28640887 123.9050381 1 U 1 1 e 0 0 0 0 252 8.026922395 56.41769414 127.7700564 1 U 1 1 e 0 0 0 0 253 8.026922395 57.94124233 127.7700564 1 U 1 1 e 0 0 0 0 254 8.726687279 56.38472399 120.7529842 1 U 1 1 e 0 0 0 0 255 8.726353002 63.4201519 120.7571615 1 U 1 1 e 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 1H . 'not observed' 11363.637 Hz . . . . . . 52649 3 2 . . N 15 15N . 'not observed' 2838.611 Hz . . . . . . 52649 3 3 . . C 13 13C . 'not observed' 6037.389 Hz . . . . . . 52649 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 1 $software_1 . . 52649 3 2 $software_2 . . 52649 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 52649 _Spectral_peak_list.ID 4 _Spectral_peak_list.Name HNcaCO _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 HNCACO' _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 C #INAME 3 N #SPECTRUM HNcaCO HN C N 1 7.985321556 176.1938059 120.3791573 1 U 1 1 e 0 0 0 0 2 7.986311027 176.8249155 120.3706044 1 U 1 1 e 0 0 0 0 3 8.003345299 175.4207577 128.0616987 1 U 1 1 e 0 0 0 0 4 8.00166545 181.3260917 128.0421217 1 U 1 1 e 0 0 0 0 5 8.026777853 180.970157 127.7480375 1 U 1 1 e 0 0 0 0 6 8.433849857 173.6327344 121.7293082 1 U 1 1 e 0 0 0 0 7 8.433877531 176.6608408 121.7450159 1 U 1 1 e 0 0 0 0 8 8.172525331 177.0142936 108.6196143 1 U 1 1 e 0 0 0 0 9 8.174364207 171.830483 108.5762997 1 U 1 1 e 0 0 0 0 10 8.387462999 177.3424887 125.8487122 1 U 1 1 e 0 0 0 0 11 8.429063838 176.3579035 123.1139348 1 U 1 1 e 0 0 0 0 12 7.977791445 174.7052441 120.9282305 1 U 1 1 e 0 0 0 0 13 8.094986278 174.3286763 120.2768061 1 U 1 1 e 0 0 0 0 14 8.095317619 176.5207296 120.3050247 1 U 1 1 e 0 0 0 0 15 8.540018695 176.1546841 116.5543308 1 U 1 1 e 0 0 0 0 16 8.534603081 174.6624238 116.5530344 1 U 1 1 e 0 0 0 0 17 8.542591149 176.2595671 123.3538019 1 U 1 1 e 0 0 0 0 18 8.64352489 175.4649143 124.2103653 1 U 1 1 e 0 0 0 0 19 8.643554918 175.663274 124.2114429 1 U 1 1 e 0 0 0 0 20 8.40261722 176.5149371 120.3030198 1 U 1 1 e 0 0 0 0 21 8.131827719 174.1761247 121.7604423 1 U 1 1 e 0 0 0 0 22 8.440065431 175.7743203 121.5460065 1 U 1 1 e 0 0 0 0 23 8.38057961 177.5891091 119.1520885 1 U 1 1 e 0 0 0 0 24 8.380582778 176.8566752 119.1520885 1 U 1 1 e 0 0 0 0 25 7.957587663 176.1938059 120.1056796 1 U 1 1 e 0 0 0 0 26 7.958294616 176.8569442 120.1552619 1 U 1 1 e 0 0 0 0 27 8.203814505 176.581142 122.0196386 1 U 1 1 e 0 0 0 0 28 8.205306545 176.1870495 122.1505549 1 U 1 1 e 0 0 0 0 29 8.255727009 174.6075298 115.7300357 1 U 1 1 e 0 0 0 0 30 8.255634964 176.5842785 115.3755994 1 U 1 1 e 0 0 0 0 31 8.151019706 173.9038911 116.5591253 1 U 1 1 e 0 0 0 0 32 8.151832725 174.5405855 116.559394 1 U 1 1 e 0 0 0 0 33 8.325061741 175.4280174 128.3100119 1 U 1 1 e 0 0 0 0 34 8.325441115 173.8862702 128.2806416 1 U 1 1 e 0 0 0 0 35 8.401329945 176.9048953 121.4730683 1 U 1 1 e 0 0 0 0 36 8.408263418 176.0844076 121.4730683 1 U 1 1 e 0 0 0 0 37 8.304261321 176.0844076 125.5752345 1 U 1 1 e 0 0 0 0 38 8.304261321 177.5612854 125.5752345 1 U 1 1 e 0 0 0 0 39 8.327896679 177.5902338 121.4801372 1 U 1 1 e 0 0 0 0 40 8.325061741 176.4126027 121.4730683 1 U 1 1 e 0 0 0 0 41 8.387462999 174.5528306 124.4813235 1 U 1 1 e 0 0 0 0 42 8.387462999 176.4126027 124.4813235 1 U 1 1 e 0 0 0 0 43 8.419018271 176.9133764 116.5562883 1 U 1 1 e 0 0 0 0 44 8.415196892 174.3340339 116.5504689 1 U 1 1 e 0 0 0 0 45 8.37619204 174.3376465 126.4506297 1 U 1 1 e 0 0 0 0 46 8.373596053 177.6159846 126.3956677 1 U 1 1 e 0 0 0 0 47 8.276527428 176.4126027 121.1995906 1 U 1 1 e 0 0 0 0 48 8.277959662 177.6179921 121.1410272 1 U 1 1 e 0 0 0 0 49 8.338928687 175.592115 123.1139348 1 U 1 1 e 0 0 0 0 50 8.33661123 176.5456227 123.1777322 1 U 1 1 e 0 0 0 0 51 8.414188255 175.5746119 127.4870995 1 U 1 1 e 0 0 0 0 52 8.233194968 174.3793765 114.9048383 1 U 1 1 e 0 0 0 0 53 8.232876966 177.0623423 114.9121597 1 U 1 1 e 0 0 0 0 54 8.415392193 174.4104641 123.9297678 1 U 1 1 e 0 0 0 0 55 8.415196892 174.0058388 123.934368 1 U 1 1 e 0 0 0 0 56 8.457783637 177.3771705 115.889414 1 U 1 1 e 0 0 0 0 57 8.463196871 177.3977991 116.0495171 1 U 1 1 e 0 0 0 0 58 8.450602531 174.8843592 116.2843499 1 U 1 1 e 0 0 0 0 59 8.463731204 176.522001 123.1139348 1 U 1 1 e 0 0 0 0 60 8.165591858 174.4981314 115.4565579 1 U 1 1 e 0 0 0 0 61 8.172525331 176.522001 115.4565579 1 U 1 1 e 0 0 0 0 62 8.34586216 174.4981314 123.6608902 1 U 1 1 e 0 0 0 0 63 8.344813412 175.9430746 123.793034 1 U 1 1 e 0 0 0 0 64 8.331995214 175.9750092 125.3017567 1 U 1 1 e 0 0 0 0 65 8.331995214 177.6706838 125.3017567 1 U 1 1 e 0 0 0 0 66 8.340847857 177.6420706 118.4641224 1 U 1 1 e 0 0 0 0 67 8.339953113 174.8307455 118.456108 1 U 1 1 e 0 0 0 0 68 8.302676518 177.803213 125.3017567 1 U 1 1 e 0 0 0 0 69 8.304261321 174.8263265 125.3017567 1 U 1 1 e 0 0 0 0 70 8.520194176 177.8092857 120.1288697 1 U 1 1 e 0 0 0 0 71 8.520818432 176.7725968 120.1375313 1 U 1 1 e 0 0 0 0 72 8.367646211 176.7960327 116.5621584 1 U 1 1 e 0 0 0 0 73 8.366006916 174.5242092 116.5613787 1 U 1 1 e 0 0 0 0 74 8.353357384 174.59152 120.6360852 1 U 1 1 e 0 0 0 0 75 8.292068223 174.5950849 110.815959 1 U 1 1 e 0 0 0 0 76 8.290394375 171.8178716 110.8074363 1 U 1 1 e 0 0 0 0 77 8.536427661 177.2135573 120.6550178 1 U 1 1 e 0 0 0 0 78 8.533065935 176.2485051 120.6526351 1 U 1 1 e 0 0 0 0 79 8.398491833 176.2405456 122.3317311 1 U 1 1 e 0 0 0 0 80 8.399961259 176.8506555 122.3366586 1 U 1 1 e 0 0 0 0 81 8.454815225 176.8636431 110.1332806 1 U 1 1 e 0 0 0 0 82 8.449864257 174.0058388 110.2604808 1 U 1 1 e 0 0 0 0 83 8.189280888 178.0815125 123.934368 1 U 1 1 e 0 0 0 0 84 8.192936809 174.0018018 123.9243203 1 U 1 1 e 0 0 0 0 85 8.381189681 176.5695822 119.8687539 1 U 1 1 e 0 0 0 0 86 8.378508895 178.0977961 119.8634096 1 U 1 1 e 0 0 0 0 87 8.269593955 174.5528306 116.8239467 1 U 1 1 e 0 0 0 0 88 8.268958111 176.6068731 116.7982358 1 U 1 1 e 0 0 0 0 89 8.36543731 174.5337478 123.0987105 1 U 1 1 e 0 0 0 0 90 8.36666258 176.3032043 123.1139348 1 U 1 1 e 0 0 0 0 91 8.34586216 176.3032043 122.5669793 1 U 1 1 e 0 0 0 0 92 8.347307469 176.0329666 122.54646 1 U 1 1 e 0 0 0 0 93 8.39471886 177.8404585 125.3402258 1 U 1 1 e 0 0 0 0 94 8.391728555 176.0324158 125.3380814 1 U 1 1 e 0 0 0 0 95 8.401329945 176.6860985 120.3791573 1 U 1 1 e 0 0 0 0 96 8.404969069 177.8513819 120.3114143 1 U 1 1 e 0 0 0 0 97 8.325199329 176.6911245 120.8948369 1 U 1 1 e 0 0 0 0 98 8.322992014 176.099605 120.8699296 1 U 1 1 e 0 0 0 0 99 8.353464082 176.1121479 121.4689506 1 U 1 1 e 0 0 0 0 100 8.352795633 176.7407977 121.4730683 1 U 1 1 e 0 0 0 0 101 8.318128267 174.0058388 109.1665698 1 U 1 1 e 0 0 0 0 102 8.318128267 176.7954969 109.1665698 1 U 1 1 e 0 0 0 0 103 8.248793536 176.8501961 120.6526351 1 U 1 1 e 0 0 0 0 104 8.246798907 174.0473638 120.6429656 1 U 1 1 e 0 0 0 0 105 8.222029912 176.8107706 114.3566512 1 U 1 1 e 0 0 0 0 106 8.22135401 174.9450105 114.3461024 1 U 1 1 e 0 0 0 0 107 8.20581052 174.9365688 116.5278667 1 U 1 1 e 0 0 0 0 108 8.200259224 174.6075298 116.5504689 1 U 1 1 e 0 0 0 0 109 8.387462999 176.0844076 123.6608902 1 U 1 1 e 0 0 0 0 110 8.38760015 174.5606778 123.6223354 1 U 1 1 e 0 0 0 0 111 8.336067225 176.1396695 124.2127226 1 U 1 1 e 0 0 0 0 112 8.331995214 174.388733 124.2078457 1 U 1 1 e 0 0 0 0 113 8.463731204 175.8656109 122.0200238 1 U 1 1 e 0 0 0 0 114 8.463731204 176.8501961 122.0200238 1 U 1 1 e 0 0 0 0 115 8.36666258 175.592115 126.9426232 1 U 1 1 e 0 0 0 0 116 8.367052631 175.8598452 126.9453805 1 U 1 1 e 0 0 0 0 117 8.228234305 177.1831306 108.902553 1 U 1 1 e 0 0 0 0 118 8.227993116 171.7631725 108.8930921 1 U 1 1 e 0 0 0 0 119 8.442775386 176.231858 121.4169866 1 U 1 1 e 0 0 0 0 120 8.089074937 175.5709882 121.4730683 1 U 1 1 e 0 0 0 0 121 8.088655561 176.2518823 121.4388521 1 U 1 1 e 0 0 0 0 122 8.505332043 173.1306519 124.4813235 1 U 1 1 e 0 0 0 0 123 8.504850071 175.6098205 124.4480981 1 U 1 1 e 0 0 0 0 124 8.401329945 177.7253829 124.7548012 1 U 1 1 e 0 0 0 0 125 8.404215866 176.5410475 124.7264135 1 U 1 1 e 0 0 0 0 126 8.089323653 175.92031 119.8322018 1 U 1 1 e 0 0 0 0 127 8.092196735 177.7156099 119.7572841 1 U 1 1 e 0 0 0 0 128 8.415196892 178.053578 125.5752345 1 U 1 1 e 0 0 0 0 129 8.421033643 175.9040759 125.5753055 1 U 1 1 e 0 0 0 0 130 8.075456707 174.6622289 112.9952582 1 U 1 1 e 0 0 0 0 131 8.07664908 178.0580571 112.9786002 1 U 1 1 e 0 0 0 0 132 8.39489381 174.6217245 123.0880561 1 U 1 1 e 0 0 0 0 133 8.394396472 176.4126027 123.1139348 1 U 1 1 e 0 0 0 0 134 8.263335232 177.649552 122.8554174 1 U 1 1 e 0 0 0 0 135 8.262476869 176.4175498 122.8532933 1 U 1 1 e 0 0 0 0 136 8.262522102 176.5380948 122.8614048 1 U 1 1 e 0 0 0 0 137 8.059040383 177.654032 114.6730848 1 U 1 1 e 0 0 0 0 138 8.060546044 174.6520561 114.6675488 1 U 1 1 e 0 0 0 0 139 8.323236741 174.6355416 123.3925022 1 U 1 1 e 0 0 0 0 140 8.325061741 176.3579035 123.3874125 1 U 1 1 e 0 0 0 0 141 8.294689449 175.7232489 120.9360691 1 U 1 1 e 0 0 0 0 142 8.294935146 176.348773 120.9846146 1 U 1 1 e 0 0 0 0 143 8.103541448 175.6782356 123.9257288 1 U 1 1 e 0 0 0 0 144 8.103190599 177.451887 123.934368 1 U 1 1 e 0 0 0 0 145 8.304605726 177.4551161 120.6201432 1 U 1 1 e 0 0 0 0 146 8.30434117 174.1236383 120.6244115 1 U 1 1 e 0 0 0 0 147 8.469577278 177.0271219 116.2750871 1 U 1 1 e 0 0 0 0 148 8.469899561 174.5860016 116.274083 1 U 1 1 e 0 0 0 0 149 8.41175384 178.0434073 126.0567373 1 U 1 1 e 0 0 0 0 150 8.415196892 174.6075298 126.1221899 1 U 1 1 e 0 0 0 0 151 8.267825393 178.0203532 118.7387588 1 U 1 1 e 0 0 0 0 152 8.269593955 176.2485051 118.7382909 1 U 1 1 e 0 0 0 0 153 8.195273681 176.3442883 121.2045192 1 U 1 1 e 0 0 0 0 154 8.194773662 176.3809376 121.0684554 1 U 1 1 e 0 0 0 0 155 8.19332575 177.9441797 124.4813235 1 U 1 1 e 0 0 0 0 156 8.195184995 176.3945316 124.4837351 1 U 1 1 e 0 0 0 0 157 8.230233826 177.9512731 122.3201363 1 U 1 1 e 0 0 0 0 158 8.234926589 178.6005698 122.2935015 1 U 1 1 e 0 0 0 0 159 8.234926589 174.2793347 107.7991811 1 U 1 1 e 0 0 0 0 160 8.234926589 178.6005698 107.7991811 1 U 1 1 e 0 0 0 0 161 8.120971001 174.3510687 123.6514797 1 U 1 1 e 0 0 0 0 162 8.123991019 178.1629764 123.6608902 1 U 1 1 e 0 0 0 0 163 8.06158976 174.2793347 112.7217805 1 U 1 1 e 0 0 0 0 164 8.06073661 178.0980175 112.7243425 1 U 1 1 e 0 0 0 0 165 8.186392277 177.2877895 126.3956677 1 U 1 1 e 0 0 0 0 166 8.181108013 174.325611 126.4228461 1 U 1 1 e 0 0 0 0 167 8.275709063 177.2725819 121.7296216 1 U 1 1 e 0 0 0 0 168 8.276527428 174.1152371 121.746546 1 U 1 1 e 0 0 0 0 169 8.596291705 176.6619651 124.7539465 1 U 1 1 e 0 0 0 0 170 8.595467194 177.8347813 124.7548012 1 U 1 1 e 0 0 0 0 171 8.30244764 177.8250226 120.3337512 1 U 1 1 e 0 0 0 0 172 8.298052615 176.1723597 120.3301273 1 U 1 1 e 0 0 0 0 173 8.41369274 176.1730178 125.5754019 1 U 1 1 e 0 0 0 0 174 8.248793536 174.4981314 123.3874125 1 U 1 1 e 0 0 0 0 175 8.248897408 175.9207482 123.3922604 1 U 1 1 e 0 0 0 0 176 8.470664677 176.0844076 120.6526351 1 U 1 1 e 0 0 0 0 177 8.467389515 176.8672902 120.6551193 1 U 1 1 e 0 0 0 0 178 8.441994079 176.0835067 121.7421395 1 U 1 1 e 0 0 0 0 179 8.438555508 175.8499017 121.7392052 1 U 1 1 e 0 0 0 0 180 8.416355828 175.849662 121.7995891 1 U 1 1 e 0 0 0 0 181 8.417087751 175.4846164 121.7873475 1 U 1 1 e 0 0 0 0 182 8.336973991 175.523099 125.5892428 1 U 1 1 e 0 0 0 0 183 8.338928687 177.3971879 125.5752345 1 U 1 1 e 0 0 0 0 184 8.117057546 177.3971879 120.3791573 1 U 1 1 e 0 0 0 0 185 8.117057546 176.0297084 120.3791573 1 U 1 1 e 0 0 0 0 186 8.269593955 176.522001 126.9426232 1 U 1 1 e 0 0 0 0 187 8.276527428 176.0297084 126.9426232 1 U 1 1 e 0 0 0 0 188 8.264598221 174.615657 122.8638279 1 U 1 1 e 0 0 0 0 189 8.430805887 176.3873095 119.8979145 1 U 1 1 e 0 0 0 0 190 8.428851938 176.9191953 119.8632348 1 U 1 1 e 0 0 0 0 191 8.054656287 175.1545215 124.2078457 1 U 1 1 e 0 0 0 0 192 8.047722814 176.4126027 124.2078457 1 U 1 1 e 0 0 0 0 193 8.318128267 176.6313994 124.2078457 1 U 1 1 e 0 0 0 0 194 8.318128267 177.8347813 124.2078457 1 U 1 1 e 0 0 0 0 195 8.08760425 176.0101826 119.6530611 1 U 1 1 e 0 0 0 0 196 8.087259904 177.8929517 119.6241086 1 U 1 1 e 0 0 0 0 197 8.371599636 175.997928 125.0570096 1 U 1 1 e 0 0 0 0 198 8.373483115 175.8110754 125.0983503 1 U 1 1 e 0 0 0 0 199 8.442930784 175.5374158 123.934368 1 U 1 1 e 0 0 0 0 200 8.429435833 175.8138249 123.6872179 1 U 1 1 e 0 0 0 0 201 8.047722814 174.2793347 119.2852463 1 U 1 1 e 0 0 0 0 202 8.047101558 175.3900205 119.2847172 1 U 1 1 e 0 0 0 0 203 8.359729106 176.522001 124.4813235 1 U 1 1 e 0 0 0 0 204 8.359729106 177.2877895 124.4813235 1 U 1 1 e 0 0 0 0 205 8.279024829 175.2034985 120.7269835 1 U 1 1 e 0 0 0 0 206 8.276527428 177.2877895 120.6526351 1 U 1 1 e 0 0 0 0 207 8.408191353 176.9404937 118.6655186 1 U 1 1 e 0 0 0 0 208 8.408263418 177.8347813 118.7382909 1 U 1 1 e 0 0 0 0 209 7.915986824 176.9595944 123.6608902 1 U 1 1 e 0 0 0 0 210 7.915986824 178.1082772 123.6608902 1 U 1 1 e 0 0 0 0 211 8.044784851 178.0901519 118.7210592 1 U 1 1 e 0 0 0 0 212 8.043636496 176.3539261 118.7224613 1 U 1 1 e 0 0 0 0 213 8.089323653 176.4126027 121.746546 1 U 1 1 e 0 0 0 0 214 8.063181487 176.4444429 121.7574394 1 U 1 1 e 0 0 0 0 215 8.06158976 175.9750092 121.746546 1 U 1 1 e 0 0 0 0 216 8.263562337 175.9278444 125.2303166 1 U 1 1 e 0 0 0 0 217 8.262660482 175.92031 125.3017567 1 U 1 1 e 0 0 0 0 218 8.449864257 176.3032043 125.5752345 1 U 1 1 e 0 0 0 0 219 8.453648787 175.9166582 125.5825135 1 U 1 1 e 0 0 0 0 220 8.318128267 176.3032043 110.5339585 1 U 1 1 e 0 0 0 0 221 8.318128267 171.8178716 110.5339585 1 U 1 1 e 0 0 0 0 222 8.452310927 176.9456899 116.267975 1 U 1 1 e 0 0 0 0 223 8.476710779 176.876191 110.5358347 1 U 1 1 e 0 0 0 0 224 8.473865797 173.8420541 110.5240198 1 U 1 1 e 0 0 0 0 225 8.180038706 177.8888339 123.9043651 1 U 1 1 e 0 0 0 0 226 8.180108617 173.8337445 123.8902224 1 U 1 1 e 0 0 0 0 227 8.379102454 176.5298198 120.0233184 1 U 1 1 e 0 0 0 0 228 8.381297315 178.0950535 119.8794556 1 U 1 1 e 0 0 0 0 229 8.408263418 176.522001 117.3709021 1 U 1 1 e 0 0 0 0 230 8.406836549 174.9236617 117.3455058 1 U 1 1 e 0 0 0 0 231 8.244665469 175.146575 115.4580296 1 U 1 1 e 0 0 0 0 232 8.394396472 173.7870421 110.8074363 1 U 1 1 e 0 0 0 0 233 8.401329945 175.1545215 110.8074363 1 U 1 1 e 0 0 0 0 234 8.221059643 174.1152371 120.9261128 1 U 1 1 e 0 0 0 0 235 8.218751372 173.7718503 120.9235381 1 U 1 1 e 0 0 0 0 236 8.333255571 175.7612285 126.6951935 1 U 1 1 e 0 0 0 0 237 8.336417212 175.5002043 126.7050268 1 U 1 1 e 0 0 0 0 238 8.505565052 176.2142821 122.8597706 1 U 1 1 e 0 0 0 0 239 8.505332043 176.8501961 122.840457 1 U 1 1 e 0 0 0 0 240 8.519198989 177.0689928 121.746546 1 U 1 1 e 0 0 0 0 241 8.519464561 173.7992599 121.7661632 1 U 1 1 e 0 0 0 0 242 8.491465096 174.1699363 110.2604808 1 U 1 1 e 0 0 0 0 243 8.47759815 176.8501961 110.5339585 1 U 1 1 e 0 0 0 0 244 8.238446097 174.3911618 115.7300357 1 U 1 1 e 0 0 0 0 245 8.234926589 174.1699363 115.7300357 1 U 1 1 e 0 0 0 0 246 8.331995214 175.9750092 122.840457 1 U 1 1 e 0 0 0 0 247 8.442930784 175.5374158 123.934368 1 U 1 1 e 0 0 0 0 248 8.438891372 175.9508111 124.0015852 1 U 1 1 e 0 0 0 0 249 8.026922395 176.3032043 127.7630564 1 U 1 1 e 0 0 0 0 250 8.026922395 175.5374158 127.7630564 1 U 1 1 e 0 0 0 0 251 8.727203184 175.92031 120.6526351 1 U 1 1 e 0 0 0 0 252 8.726411539 176.7968851 120.6902922 1 U 1 1 e 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 1H . 'not observed' 11363.637 Hz . . . . . . 52649 4 2 . . N 15 15N . 'not observed' 2838.611 Hz . . . . . . 52649 4 3 . . C 13 13C . 'not observed' 2817.787 Hz . . . . . . 52649 4 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 1 $software_1 . . 52649 4 2 $software_2 . . 52649 4 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peak_list_5 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_5 _Spectral_peak_list.Entry_ID 52649 _Spectral_peak_list.ID 5 _Spectral_peak_list.Name HN(COCA)NH _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 '5D HN(CA)CONH' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 4 _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 '4D HN(COCA)NH' _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; # Number of dimensions 4 #FORMAT xeasy4D H #INAME 1 HN #INAME 2 N #INAME 3 N #INAME 4 HN #SPECTRUM HNcocaNH H1 N1 N2 H2 1 8.233975762 107.6543642 123.5747093 8.128985559 1 U 127681760 1 e 0 0 0 0 0 0 2 8.248 119.9850001 114.2416936 8.234359708 1 U 52670604 1 e 0 0 0 0 0 0 3 8.219 113.6789999 116.4311582 8.206199634 1 U 46263788 1 e 0 0 0 0 0 0 4 7.422227211 116.582268 107.8009963 9.200019371 1 U 26180056 1 e 0 0 0 0 0 0 5 8.285122889 125.16726 120.1111342 8.520999978 1 U 67151944 1 e 0 0 0 0 0 0 6 8.091086523 121.3993728 124.6157113 8.495725249 1 U 74276744 1 e 0 0 0 0 0 0 7 8.517257156 121.7001983 110.2999052 8.495246404 1 U 25301538 1 e 0 0 0 0 0 0 8 8.507014578 122.8509528 110.4042174 8.4856549 1 U 27091300 1 e 0 0 0 0 0 0 9 8.265151478 125.1515351 125.6025011 8.463352623 1 U 90584528 1 e 0 0 0 0 0 0 10 8.45066794 116.191907 123.164328 8.467205969 1 U 49002016 1 e 0 0 0 0 0 0 11 8.397665511 122.3106113 110.0484283 8.460070728 1 U 38446888 1 e 0 0 0 0 0 0 12 8.331231128 122.7219226 123.9187999 8.448157579 1 U 49435544 1 e 0 0 0 0 0 0 13 8.374194265 125.1228229 123.7751348 8.443137688 1 U 114346664 1 e 0 0 0 0 0 0 14 8.464227591 120.6004797 121.602645 8.446591847 1 U 98641184 1 e 0 0 0 0 0 0 15 8.334078466 123.0456792 127.4226544 8.419704404 1 U 86358120 1 e 0 0 0 0 0 0 16 8.470356665 116.1823274 125.9891766 8.421116244 1 U 126867560 1 e 0 0 0 0 0 0 17 8.090558602 119.7352941 125.5715292 8.42637887 1 U 147990656 1 e 0 0 0 0 0 0 18 8.437335434 121.5705286 121.8009205 8.42495664 1 U 99185480 1 e 0 0 0 0 0 0 19 8.293320538 120.1763563 125.5464142 8.416137311 1 U 74420280 1 e 0 0 0 0 0 0 20 8.346123278 122.4388123 125.3647514 8.399779035 1 U 80967304 1 e 0 0 0 0 0 0 21 8.227364141 114.7935001 123.7619041 8.406378963 1 U 121135848 1 e 0 0 0 0 0 0 22 8.073511072 112.8759802 123.0127434 8.40282994 1 U 134607104 1 e 0 0 0 0 0 0 23 8.532721292 120.5474526 122.3374062 8.404328513 1 U 61210924 1 e 0 0 0 0 0 0 24 8.394132351 125.3524774 120.2180218 8.41213745 1 U 140104736 1 e 0 0 0 0 0 0 25 8.234151319 115.3776765 110.7915124 8.401721971 1 U 29686790 1 e 0 0 0 0 0 0 26 8.419375467 116.4277339 126.4380167 8.381439125 1 U 54399800 1 e 0 0 0 0 0 0 27 8.089709484 119.5411053 125.1497688 8.384185556 1 U 142131968 1 e 0 0 0 0 0 0 28 8.325035984 121.4139259 124.4100062 8.390633097 1 U 129480808 1 e 0 0 0 0 0 0 29 8.202477134 116.3832402 123.6095597 8.392979889 1 U 180628432 1 e 0 0 0 0 0 0 30 8.190441474 123.790434 119.9706382 8.390595603 1 U 79742144 1 e 0 0 0 0 0 0 31 8.465115642 121.9406429 126.9153561 8.374698253 1 U 110925040 1 e 0 0 0 0 0 0 32 8.269891399 116.7068036 123.020567 8.373650667 1 U 53386404 1 e 0 0 0 0 0 0 33 8.321012988 120.7689345 121.4340952 8.361205066 1 U 136696320 1 e 0 0 0 0 0 0 34 8.507376083 120.0890168 116.5246423 8.364417543 1 U 66741600 1 e 0 0 0 0 0 0 35 8.335012327 123.5735091 125.2516077 8.343303946 1 U 38829120 1 e 0 0 0 0 0 0 36 8.384738309 123.5879822 124.202869 8.342048409 1 U 211869952 1 e 0 0 0 0 0 0 37 8.17298536 115.278997 123.6043444 8.350448222 1 U 77722024 1 e 0 0 0 0 0 0 38 8.276666411 121.0170447 123.0481553 8.340867258 1 U 103181824 1 e 0 0 0 0 0 0 39 8.234396183 115.7065787 122.7234865 8.339216297 1 U 31217880 1 e 0 0 0 0 0 0 40 8.365653203 123.0047895 122.4860025 8.35313397 1 U 65245408 1 e 0 0 0 0 0 0 41 8.216901454 126.4672032 121.0969352 8.351432414 1 U 25055532 1 e 0 0 0 0 0 0 42 8.362013242 116.5322317 120.5646041 8.35674955 1 U 37549608 1 e 0 0 0 0 0 0 43 8.149270572 116.5539419 128.1678422 8.331750383 1 U 102103344 1 e 0 0 0 0 0 0 44 8.409027199 121.5916722 125.6007335 8.324853962 1 U 140922240 1 e 0 0 0 0 0 0 45 8.060023574 114.6958764 123.3680917 8.330094904 1 U 152458592 1 e 0 0 0 0 0 0 46 8.302127307 125.5627147 121.4202192 8.332747073 1 U 134156992 1 e 0 0 0 0 0 0 47 8.405313339 120.1987665 120.7694974 8.327863758 1 U 138963440 1 e 0 0 0 0 0 0 48 8.335202389 125.1950037 118.5215387 8.322981498 1 U 42765868 1 e 0 0 0 0 0 0 49 8.453427891 125.555779 110.4671048 8.326838006 1 U 69026536 1 e 0 0 0 0 0 0 50 8.351641275 121.4203645 109.1193647 8.326178615 1 U 160364816 1 e 0 0 0 0 0 0 51 8.490960842 120.6828353 121.7741315 8.312806344 1 U 27667542 1 e 0 0 0 0 0 0 52 8.323339546 123.3507816 120.9089336 8.303008244 1 U 152982256 1 e 0 0 0 0 0 0 53 8.102289041 123.8247647 120.5163364 8.312634683 1 U 225393920 1 e 0 0 0 0 0 0 54 8.610834222 124.6291135 120.1954027 8.301109579 1 U 109433744 1 e 0 0 0 0 0 0 55 8.115587798 120.4430197 126.7958771 8.279539423 1 U 144136448 1 e 0 0 0 0 0 0 56 8.31568627 118.4630266 125.1969848 8.29340891 1 U 22928154 1 e 0 0 0 0 0 0 57 8.18448802 126.4772198 121.6269369 8.283360093 1 U 175873776 1 e 0 0 0 0 0 0 58 8.369160443 126.4062657 121.0260814 8.281653869 1 U 81329704 1 e 0 0 0 0 0 0 59 8.357576267 124.300069 120.7808271 8.289957462 1 U 136878080 1 e 0 0 0 0 0 0 60 8.346389513 120.5464231 110.8091695 8.292643059 1 U 42728952 1 e 0 0 0 0 0 0 61 8.064928061 121.7388613 125.1767139 8.271960874 1 U 114558944 1 e 0 0 0 0 0 0 62 8.271425704 126.7732749 122.9320585 8.269441819 1 U 145273968 1 e 0 0 0 0 0 0 63 8.393037893 122.9944343 122.8992743 8.269245462 1 U 155554320 1 e 0 0 0 0 0 0 64 8.412053544 125.955493 118.7406645 8.27442286 1 U 137384192 1 e 0 0 0 0 0 0 65 8.389689346 119.9491763 116.7663744 8.274265353 1 U 48401732 1 e 0 0 0 0 0 0 66 8.203519805 121.9889724 115.5741033 8.26538805 1 U 64867224 1 e 0 0 0 0 0 0 67 8.41967487 125.5462024 123.4346623 8.256142579 1 U 110484776 1 e 0 0 0 0 0 0 68 8.194468277 124.4435627 122.3851359 8.239993911 1 U 217793312 1 e 0 0 0 0 0 0 69 8.319458688 109.1239303 120.5600156 8.25063255 1 U 130003736 1 e 0 0 0 0 0 0 70 8.490294645 110.3963876 115.7083276 8.239322323 1 U 24604534 1 e 0 0 0 0 0 0 71 8.231422472 122.3751101 107.645545 8.240941662 1 U 196059584 1 e 0 0 0 0 0 0 72 8.397377429 110.8257998 120.8307031 8.225590768 1 U 36650724 1 e 0 0 0 0 0 0 73 7.410825057 115.4769181 120.4754181 8.227459016 1 U 23349934 1 e 0 0 0 0 0 0 74 8.244493927 120.5423087 114.2384793 8.228787434 1 U 185649936 1 e 0 0 0 0 0 0 75 8.194984985 121.2211908 124.463971 8.20133381 1 U 190989040 1 e 0 0 0 0 0 0 76 7.960204815 120.1877437 121.9938292 8.210673394 1 U 110761208 1 e 0 0 0 0 0 0 77 8.268132331 118.7258295 121.2322249 8.202556973 1 U 175810208 1 e 0 0 0 0 0 0 78 8.507551175 125.4989326 120.675105 8.206428841 1 U 26011478 1 e 0 0 0 0 0 0 79 8.222192625 114.2269562 116.3963092 8.21064644 1 U 161624496 1 e 0 0 0 0 0 0 80 8.061637491 112.7126095 126.5056866 8.19087903 1 U 148881680 1 e 0 0 0 0 0 0 81 8.45887162 110.188193 123.8179413 8.197048299 1 U 57565320 1 e 0 0 0 0 0 0 82 8.462084589 123.1178604 115.3136849 8.171684426 1 U 24115302 1 e 0 0 0 0 0 0 83 8.258251204 115.5525856 116.5570079 8.157522513 1 U 80959152 1 e 0 0 0 0 0 0 84 8.335983269 125.5957283 120.4451471 8.122491695 1 U 145393824 1 e 0 0 0 0 0 0 85 8.295597214 120.9013896 123.8424716 8.11051997 1 U 189437744 1 e 0 0 0 0 0 0 86 8.04386145 118.6273573 121.8620286 8.105475234 1 U 87647064 1 e 0 0 0 0 0 0 87 8.440636478 121.3213451 121.4384861 8.103270891 1 U 93140472 1 e 0 0 0 0 0 0 88 8.404675813 124.6283295 119.7495129 8.096971671 1 U 219087776 1 e 0 0 0 0 0 0 89 8.315893736 124.1714902 119.5514043 8.097873044 1 U 184366480 1 e 0 0 0 0 0 0 90 8.407930201 125.5189532 112.8610385 8.081607978 1 U 108733288 1 e 0 0 0 0 0 0 91 8.097637935 121.8364577 121.7664466 8.073819068 1 U 118122376 1 e 0 0 0 0 0 0 92 8.2620141 122.8708843 114.6945527 8.067582038 1 U 130652200 1 e 0 0 0 0 0 0 93 8.119314459 123.5518402 112.7056227 8.068437333 1 U 158769616 1 e 0 0 0 0 0 0 94 8.431184936 119.915174 124.2629467 8.058546476 1 U 171797296 1 e 0 0 0 0 0 0 95 7.913448947 123.5453516 118.6284037 8.052195306 1 U 128216944 1 e 0 0 0 0 0 0 96 8.496860816 123.3135442 116.5965599 8.048676247 1 U 29099392 1 e 0 0 0 0 0 0 97 8.438117689 123.8947052 127.6560751 8.033803144 1 U 126285456 1 e 0 0 0 0 0 0 98 8.266760263 125.9823628 125.648825 8.009921582 1 U 35900368 1 e 0 0 0 0 0 0 99 8.39954688 118.9258007 120.1953365 7.970957912 1 U 152925392 1 e 0 0 0 0 0 0 100 8.407478347 118.5922711 123.5759403 7.923733565 1 U 140860784 1 e 0 0 0 0 0 0 101 8.400784669 117.176762 115.4303351 8.24587579 1 U 17314124 1 e 0 0 0 0 0 0 102 8.392047996 119.9418051 117.2276209 8.404899852 1 U 22887274 1 e 0 0 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 1H . 'not observed' 11363.637 Hz . . . . . . 52649 5 2 . . N 15 15N . 'not observed' 2838.505 Hz . . . . . . 52649 5 3 . . N 15 15N . 'not observed' 2838.505 Hz . . . . . . 52649 5 4 . . H 1 1H . 'not observed' 4801.643 Hz . . . . . . 52649 5 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 1 $software_1 . . 52649 5 2 $software_2 . . 52649 5 stop_ save_