######################### # 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 53820 _Spectral_peak_list.ID 1 _Spectral_peak_list.Name Ns_H-NOX_ZnPPIX _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 '2D 1H-15N HSQC' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; # Number of dimensions 2 #INAME 1 H1 #INAME 2 N15 1 7.735 121.772 0 U 0.000e+000 0.00e+000 - 0 767 768 0 # H/N I25 2 9.193 126.105 0 U 0.000e+000 0.00e+000 - 0 590 591 0 # H/N C122 3 8.351 118.899 0 U 0.000e+000 0.00e+000 - 0 254 255 0 # H/N V58 4 8.514 118.144 0 U 0.000e+000 0.00e+000 - 0 59 60 0 # H/N D92 5 7.911 114.703 0 U 0.000e+000 0.00e+000 - 0 105 106 0 # H/N H16 6 8.715 114.748 0 U 0.000e+000 0.00e+000 - 0 145 146 0 # H/N T158 7 8.719 116.925 0 U 0.000e+000 0.00e+000 - 0 177 178 0 # H/N T137 8 7.795 111.953 0 U 0.000e+000 0.00e+000 - 0 1335 1336 0 # H/N S89 9 9.469 129.783 0 U 0.000e+000 0.00e+000 - 0 506 507 0 # H/N Q164 10 8.016 117.923 0 U 0.000e+000 0.00e+000 - 0 893 894 0 # H/N L149 11 7.755 120.141 0 U 0.000e+000 0.00e+000 - 0 775 776 0 # H/N T21 12 8.408 107.650 0 U 0.000e+000 0.00e+000 - 0 1106 1107 0 # H/N G153 13 8.053 106.153 0 U 0.000e+000 0.00e+000 - 0 1132 1133 0 # H/N G109 14 7.991 118.815 0 U 0.000e+000 0.00e+000 - 0 399 400 0 # H/N E182 15 9.176 116.543 0 U 0.000e+000 0.00e+000 - 0 635 636 0 # H/N S44 16 7.939 118.133 0 U 0.000e+000 0.00e+000 - 0 899 900 0 # H/N V52 17 7.016 123.508 0 U 0.000e+000 0.00e+000 - 0 715 716 0 # H/N L101 18 6.847 115.692 0 U 0.000e+000 0.00e+000 - 0 1253 1254 0 # H/N E65 19 7.899 119.652 0 U 0.000e+000 0.00e+000 - 0 1631 1632 0 # H/N Q157 20 8.437 114.244 0 U 0.000e+000 0.00e+000 - 0 46 47 0 # H/N H17 21 7.863 122.527 0 U 0.000e+000 0.00e+000 - 0 347 348 0 # H/N K28 22 3.119 128.798 0 U 0.000e+000 0.00e+000 - 0 3325 547 0 # ?/N Q135 23 7.601 120.887 0 U 0.000e+000 0.00e+000 - 0 789 790 0 # H/N L86 24 7.849 120.951 0 U 0.000e+000 0.00e+000 - 0 813 814 0 # H/N E41 25 8.258 121.662 0 U 0.000e+000 0.00e+000 - 0 376 377 0 # H/N Y181 26 7.710 111.614 0 U 0.000e+000 0.00e+000 - 0 2891 2892 0 # H/N S111 27 8.035 122.667 0 U 0.000e+000 0.00e+000 - 0 1756 1757 0 # H/N V108 28 8.203 127.910 0 U 0.000e+000 0.00e+000 - 0 10 11 0 # H/N D183 29 7.818 121.383 0 U 0.000e+000 0.00e+000 - 0 832 833 0 # H/N R155 30 8.797 120.847 0 U 0.000e+000 0.00e+000 - 0 241 242 0 # H/N L94 31 6.359 114.487 0 U 0.000e+000 0.00e+000 - 0 1203 1204 0 # H/N S79 32 9.494 124.578 0 U 0.000e+000 0.00e+000 - 0 458 459 0 # H/N R138 33 8.900 122.203 0 U 0.000e+000 0.00e+000 - 0 628 629 0 # H/N T163 34 8.559 121.154 0 U 0.000e+000 0.00e+000 - 0 693 694 0 # H/N E121 35 7.231 123.385 0 U 0.000e+000 0.00e+000 - 0 731 732 0 # H/N A166 36 7.712 118.087 0 U 0.000e+000 0.00e+000 - 0 1045 1046 0 # H/N H150 37 7.126 113.749 0 U 0.000e+000 0.00e+000 - 0 1266 1267 0 # H/N F36 38 9.274 121.698 0 U 0.000e+000 0.00e+000 - 0 426 427 0 # H/N E131 39 8.873 128.376 0 U 0.000e+000 0.00e+000 - 0 538 539 0 # H/N K180 40 7.199 118.691 0 U 0.000e+000 0.00e+000 - 0 990 991 0 # H/N L110 41 7.339 117.501 0 U 0.000e+000 0.00e+000 - 0 1024 1025 0 # H/N K61 42 7.565 120.360 0 U 0.000e+000 0.00e+000 - 0 805 806 0 # H/N F112 43 9.022 107.860 0 U 0.000e+000 0.00e+000 - 0 1090 1091 0 # H/N G151 44 8.210 124.277 0 U 0.000e+000 0.00e+000 - 0 381 382 0 # H/N A54 45 7.736 123.973 0 U 0.000e+000 0.00e+000 - 0 1450 1451 0 # H/N A106 46 7.376 117.846 0 U 0.000e+000 0.00e+000 - 0 1022 1023 0 # H/N V47 47 7.415 115.850 0 U 0.000e+000 0.00e+000 - 0 1059 1060 0 # H/N E99 48 8.252 106.096 0 U 0.000e+000 0.00e+000 - 0 1751 1752 0 # H/N G53 49 8.005 123.344 0 U 0.000e+000 0.00e+000 - 0 853 854 0 # H/N L104 50 7.405 107.265 0 U 0.000e+000 0.00e+000 - 0 1154 1155 0 # H/N T170 51 7.900 112.467 0 U 0.000e+000 0.00e+000 - 0 137 138 0 # H/N M40 52 7.882 117.929 0 U 0.000e+000 0.00e+000 - 0 902 903 0 # H/N L87 53 7.421 120.557 0 U 0.000e+000 0.00e+000 - 0 944 945 0 # H/N A24 54 7.466 103.103 0 U 0.000e+000 0.00e+000 - 0 1690 1691 0 # H/N G147 55 9.588 126.302 0 U 0.000e+000 0.00e+000 - 0 464 465 0 # H/N L132 56 8.873 109.893 0 U 0.000e+000 0.00e+000 - 0 1316 1317 0 # H/N G84 57 8.987 127.266 0 U 0.000e+000 0.00e+000 - 0 522 523 0 # H/N A63 58 9.007 122.392 0 U 0.000e+000 0.00e+000 - 0 606 607 0 # H/N E19 59 8.452 114.513 0 U 0.000e+000 0.00e+000 - 0 1655 1656 0 # H/N Q114 60 7.774 120.891 0 U 0.000e+000 0.00e+000 - 0 829 830 0 # H/N E80 61 8.751 120.886 0 U 0.000e+000 0.00e+000 - 0 249 250 0 # H/N D102 62 8.559 124.784 0 U 0.000e+000 0.00e+000 - 0 386 387 0 # H/N A139 63 8.059 118.379 0 U 0.000e+000 0.00e+000 - 0 885 886 0 # H/N A29 64 7.910 117.931 0 U 0.000e+000 0.00e+000 - 0 905 906 0 # H/N Y83 65 5.908 114.796 0 U 0.000e+000 0.00e+000 - 0 1443 1444 0 # H/N N6 66 7.932 116.599 0 U 0.000e+000 0.00e+000 - 0 154 155 0 # H/N K128 67 8.395 124.245 0 U 0.000e+000 0.00e+000 - 0 1499 1500 0 # H/N Y77 68 8.294 116.202 0 U 0.000e+000 0.00e+000 - 0 18 19 0 # H/N S136 69 7.451 106.479 0 U 0.000e+000 0.00e+000 - 0 1146 1147 0 # H/N H174 70 8.153 118.985 0 U 0.000e+000 0.00e+000 - 0 1 2 0 # H/N F97 71 7.883 124.012 0 U 0.000e+000 0.00e+000 - 0 355 356 0 # H/N L115 72 9.263 119.109 0 U 0.000e+000 0.00e+000 - 0 415 416 0 # H/N M130 73 7.333 111.947 0 U 0.000e+000 0.00e+000 - 0 1343 1344 0 # H/N S93 74 8.159 118.982 0 U 0.000e+000 0.00e+000 - 0 1650 1651 0 # H/N V160 75 7.597 105.665 0 U 0.000e+000 0.00e+000 - 0 1138 1139 0 # H/N G30 76 8.316 119.110 0 U 0.000e+000 0.00e+000 - 0 262 263 0 # H/N D175 77 8.072 113.681 0 U 0.000e+000 0.00e+000 - 0 121 122 0 # H/N M98 78 8.696 119.127 0 U 0.000e+000 0.00e+000 - 0 208 209 0 # H/N E32 79 9.206 119.025 0 U 0.000e+000 0.00e+000 - 0 421 422 0 # H/N F37 80 9.460 119.356 0 U 0.000e+000 0.00e+000 - 0 442 443 0 # H/N S178 81 7.331 111.316 0 U 0.000e+000 0.00e+000 - 0 1364 1365 0 # H/N S129 82 8.590 128.751 0 U 0.000e+000 0.00e+000 - 0 554 555 0 # H/N K159 83 8.507 115.762 0 U 0.000e+000 0.00e+000 - 0 34 35 0 # H/N S14 84 10.117 123.785 0 U 0.000e+000 0.00e+000 - 0 1762 1763 0 # H/N F120 85 7.282 105.873 0 U 0.000e+000 0.00e+000 - 0 1162 1163 0 # H/N T78 86 8.565 119.891 0 U 0.000e+000 0.00e+000 - 0 223 224 0 # H/N D173 87 8.863 124.993 0 U 0.000e+000 0.00e+000 - 0 407 408 0 # H/N E161 88 9.872 118.516 0 U 0.000e+000 0.00e+000 - 0 482 483 0 # H/N E169 89 7.307 118.473 0 U 0.000e+000 0.00e+000 - 0 984 985 0 # H/N R107 90 8.041 121.514 0 U 0.000e+000 0.00e+000 - 0 762 763 0 # H/N L51 91 8.178 120.136 0 U 0.000e+000 0.00e+000 - 0 1780 1781 0 # H/N A88 92 6.458 115.439 0 U 0.000e+000 0.00e+000 - 0 1218 1219 0 # H/N E96 93 8.096 112.710 0 U 0.000e+000 0.00e+000 - 0 129 130 0 # H/N S56 94 9.084 128.810 0 U 0.000e+000 0.00e+000 - 0 490 491 0 # H/N R168 95 8.075 120.646 0 U 0.000e+000 0.00e+000 - 0 930 931 0 # H/N K26 96 7.248 123.148 0 U 0.000e+000 0.00e+000 - 0 736 737 0 # H/N A90 97 7.345 119.276 0 U 0.000e+000 0.00e+000 - 0 975 976 0 # H/N E72 98 7.196 119.344 0 U 0.000e+000 0.00e+000 - 0 1007 1008 0 # H/N I176 99 8.430 127.217 0 U 0.000e+000 0.00e+000 - 0 659 660 0 # H/N D35 100 7.258 103.069 0 U 0.000e+000 0.00e+000 - 0 1184 1185 0 # H/N G82 101 8.206 117.009 0 U 0.000e+000 0.00e+000 - 0 97 98 0 # H/N E23 102 9.810 128.607 0 U 0.000e+000 0.00e+000 - 0 472 473 0 # H/N H133 103 7.569 112.889 0 U 0.000e+000 0.00e+000 - 0 1392 1393 0 # H/N F156 104 7.430 120.591 0 U 0.000e+000 0.00e+000 - 0 941 942 0 # H/N I34 105 7.953 108.128 0 U 0.000e+000 0.00e+000 - 0 1125 1126 0 # H/N G171 106 8.350 117.588 0 U 0.000e+000 0.00e+000 - 0 82 83 0 # H/N D46 107 8.902 128.798 0 U 0.000e+000 0.00e+000 - 0 546 547 0 # H/N Q135 108 8.972 122.069 0 U 0.000e+000 0.00e+000 - 0 613 614 0 # H/N E85 109 8.482 115.209 0 U 0.000e+000 0.00e+000 - 0 53 54 0 # H/N S126 110 7.569 118.920 0 U 0.000e+000 0.00e+000 - 0 1712 1713 0 # H/N V145 111 7.575 108.651 0 U 0.000e+000 0.00e+000 - 0 1191 1192 0 # H/N G60 112 7.506 115.704 0 U 0.000e+000 0.00e+000 - 0 1073 1074 0 # H/N Q27 113 8.374 115.425 0 U 0.000e+000 0.00e+000 - 0 3 4 0 # H/N T125 114 9.312 114.578 0 U 0.000e+000 0.00e+000 - 0 450 451 0 # H/N E64 115 7.617 110.625 0 U 0.000e+000 0.00e+000 - 0 1328 1329 0 # H/N G18 116 9.044 126.455 0 U 0.000e+000 0.00e+000 - 0 530 531 0 # H/N V162 117 8.462 114.705 0 U 0.000e+000 0.00e+000 - 0 39 40 0 # H/N L59 118 7.063 101.376 0 U 0.000e+000 0.00e+000 - 0 1177 1178 0 # H/N G91 119 9.173 123.630 0 U 0.000e+000 0.00e+000 - 0 434 435 0 # H/N F177 120 8.720 106.326 0 U 0.000e+000 0.00e+000 - 0 1113 1114 0 # H/N G140 121 9.518 129.172 0 U 0.000e+000 0.00e+000 - 0 498 499 0 # H/N R116 122 7.449 119.558 0 U 0.000e+000 0.00e+000 - 0 957 958 0 # H/N E57 123 9.018 118.960 0 U 0.000e+000 0.00e+000 - 0 200 201 0 # H/N H50 124 9.139 127.015 0 U 0.000e+000 0.00e+000 - 0 514 515 0 # H/N I179 125 9.008 125.116 0 U 0.000e+000 0.00e+000 - 0 570 571 0 # H/N Q123 126 7.359 119.615 0 U 0.000e+000 0.00e+000 - 0 971 972 0 # H/N K154 127 7.898 121.189 0 U 0.000e+000 0.00e+000 - 0 817 818 0 # H/N N103 128 10.082 107.630 0 U 0.000e+000 0.00e+000 - 0 1474 1475 0 # H/N G3 129 8.920 121.852 0 U 0.000e+000 0.00e+000 - 0 620 621 0 # H/N F167 130 8.485 127.124 0 U 0.000e+000 0.00e+000 - 0 651 652 0 # H/N A42 131 7.602 119.179 0 U 0.000e+000 0.00e+000 - 0 1015 1016 0 # H/N L31 132 8.164 114.302 0 U 0.000e+000 0.00e+000 - 0 1703 1704 0 # H/N L141 133 8.570 120.122 0 U 0.000e+000 0.00e+000 - 0 1539 1540 0 # H/N A55 134 7.577 116.639 0 U 0.000e+000 0.00e+000 - 0 1037 1038 0 # H/N E81 135 6.936 114.474 0 U 0.000e+000 0.00e+000 - 0 1261 1262 0 # H/N T48 136 8.381 116.869 0 U 0.000e+000 0.00e+000 - 0 75 76 0 # H/N T165 137 8.757 126.467 0 U 0.000e+000 0.00e+000 - 0 562 563 0 # H/N Y134 138 1.940 114.513 0 U 0.000e+000 0.00e+000 - 0 3339 1656 0 # ?/N Q114 139 7.199 119.007 0 U 0.000e+000 0.00e+000 - 0 987 988 0 # H/N E172 140 8.910 118.627 0 U 0.000e+000 0.00e+000 - 0 192 193 0 # H/N D20 141 8.444 115.966 0 U 0.000e+000 0.00e+000 - 0 26 27 0 # H/N D33 142 7.674 120.775 0 U 0.000e+000 0.00e+000 - 0 782 783 0 # H/N W22 143 7.551 120.796 0 U 0.000e+000 0.00e+000 - 0 796 797 0 # H/N Y43 144 7.504 116.012 0 U 0.000e+000 0.00e+000 - 0 1067 1068 0 # H/N N100 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 H . 'not observed' 14.6167 ppm . . . . . . 53820 1 2 . . N 15 N . 'not observed' 41.5393 ppm . . . . . . 53820 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 . . 53820 1 stop_ save_