# Number of dimensions 3 #INAME 1 1H #INAME 2 13C #INAME 3 15N 1 7.821 174.935 127.414 1 ? 6.749e+04 2.19e+01 a 0 1721 1719 1720 0 2 8.335 174.301 125.972 1 ? 6.354e+04 2.54e+01 a 0 546 544 545 0 4 8.263 176.845 125.295 1 ? 6.799e+04 2.11e+01 a 0 1849 1847 1848 0 5 8.264 176.583 124.807 1 ? 6.920e+04 1.59e+01 a 0 173 171 172 0 6 8.348 174.701 124.154 1 ? 5.214e+04 1.03e+01 a 0 111 109 110 0 8 7.862 175.223 123.863 1 ? 5.618e+04 1.45e+01 a 0 757 755 756 0 9 8.462 176.094 123.818 1 ? 7.292e+04 1.96e+01 a 0 265 263 264 0 10 8.190 177.733 123.755 1 ? 5.830e+04 2.06e+01 a 0 1584 1582 1583 0 11 8.142 177.461 123.681 1 ? 6.203e+04 2.53e+01 a 0 1636 1634 1635 0 13 8.545 174.851 123.508 1 ? 5.224e+04 1.66e+01 a 0 1538 1536 1537 0 14 8.338 174.517 123.449 1 ? 9.157e+04 1.75e+01 a 0 1906 1904 1905 0 15 8.439 176.184 123.309 1 ? 5.022e+04 1.25e+01 a 0 237 235 236 0 16 8.393 174.720 123.292 1 ? 8.504e+04 1.61e+01 a 0 1961 1959 1960 0 17 8.215 174.007 123.062 1 ? 7.425e+04 1.60e+01 a 0 1698 1696 1697 0 18 8.358 176.654 122.848 1 ? 7.302e+04 1.97e+01 a 0 147 145 146 0 19 8.455 177.190 122.745 1 ? 7.040e+04 2.26e+01 a 0 133 131 132 0 20 8.285 177.122 122.746 1 ? 7.778e+04 2.44e+01 a 0 467 465 466 0 21 8.217 174.854 122.491 1 ? 6.209e+04 3.04e+01 a 0 403 401 402 0 22 8.259 176.641 122.378 1 ? 6.871e+04 2.44e+01 a 0 209 207 208 0 23 8.450 176.315 122.301 1 ? 6.043e+04 1.48e+01 a 0 2041 2039 2040 0 24 8.021 178.276 121.894 1 ? 5.742e+04 2.18e+01 a 0 1646 1644 1645 0 25 8.558 176.228 121.747 1 ? 6.994e+04 2.75e+01 a 0 1799 1797 1798 0 27 8.426 176.558 121.646 1 ? 1.346e+05 1.18e+01 a 0 386 384 385 0 28 8.268 177.452 121.565 1 ? 7.117e+04 2.39e+01 a 0 556 554 555 0 29 8.024 176.504 121.557 1 ? 7.322e+04 1.91e+01 a 0 319 317 318 0 31 8.496 176.929 121.170 1 ? 8.849e+04 1.35e+01 a 0 2009 2007 2008 0 32 8.035 177.886 121.101 1 ? 6.900e+04 3.05e+01 a 0 1608 1606 1607 0 33 8.178 177.937 120.897 1 ? 5.339e+04 4.90e+00 a 0 1570 1568 1569 0 34 8.250 177.831 120.872 1 ? 5.920e+04 4.76e+00 a 0 183 181 182 0 35 7.818 174.088 120.857 1 ? 1.294e+05 1.77e+01 a 0 2074 2072 2073 0 37 8.474 176.874 120.730 1 ? 6.559e+04 1.32e+01 a 0 1556 1554 1555 0 38 8.046 177.343 120.567 1 ? 6.687e+04 2.32e+01 a 0 1859 1857 1858 0 39 8.215 177.398 120.344 1 ? 7.774e+04 1.53e+01 a 0 341 339 340 0 40 7.968 176.925 120.337 1 ? 9.180e+04 1.32e+01 a 0 365 363 364 0 41 7.909 178.703 120.126 1 ? 1.955e+04 2.35e+01 a 0 1165 1163 1164 0 42 8.143 176.858 119.902 1 ? 5.687e+04 2.19e+01 a 0 1505 1503 1504 0 43 8.436 176.218 119.801 1 ? 7.444e+04 1.98e+01 a 0 1938 1936 1937 0 44 8.124 174.756 119.541 1 ? 6.516e+04 2.26e+01 a 0 1663 1661 1662 0 45 8.203 177.480 119.407 1 ? 5.466e+04 1.70e+01 a 0 684 682 683 0 46 8.507 176.727 119.279 1 ? 7.105e+04 2.84e+01 a 0 309 307 308 0 47 8.435 174.863 118.987 1 ? 1.011e+05 3.98e+01 a 0 2064 2062 2063 0 48 8.223 179.338 118.906 1 ? 5.587e+04 2.50e+01 a 0 1594 1592 1593 0 49 8.515 174.551 118.019 1 ? 1.775e+04 2.13e+01 a 0 996 994 995 0 50 8.515 179.301 118.019 1 ? 2.262e+04 7.40e+00 a 0 1252 1250 1251 0 51 8.175 176.082 117.844 1 ? 5.288e+04 1.63e+01 a 0 1528 1526 1527 0 52 8.508 177.231 117.221 1 ? 6.329e+04 1.35e+01 a 0 660 658 659 0 53 8.228 174.961 116.202 1 ? 9.043e+04 2.65e+01 a 0 1948 1946 1947 0 54 8.193 174.285 115.768 1 ? 6.612e+04 2.03e+01 a 0 536 534 535 0 55 8.141 174.258 115.657 1 ? 6.250e+04 2.18e+01 a 0 1688 1686 1687 0 56 8.184 176.606 114.597 1 ? 9.856e+04 1.69e+01 a 0 2051 2049 2050 0 62 8.482 176.818 110.507 1 ? 6.320e+04 2.06e+01 a 0 529 527 528 0 63 8.451 177.041 109.907 1 ? 5.785e+04 2.11e+01 a 0 1681 1679 1680 0 64 8.162 178.707 107.245 1 ? 4.824e+04 3.25e+01 a 0 1656 1654 1655 0 65 9.313 176.964 130.443 1 ? 1.770e+04 2.40e+01 a 0 893 891 892 0 66 8.995 175.118 123.154 1 ? 1.732e+04 2.15e+01 a 0 1226 1224 1225 0 67 8.776 176.510 121.186 1 ? 2.244e+04 1.44e+01 a 0 1073 1071 1072 0 68 8.793 176.791 120.026 1 ? 2.535e+04 2.01e+01 a 0 838 836 837 0 69 8.943 179.609 118.035 1 ? 1.485e+04 1.90e+01 a 0 925 923 924 0 70 8.800 176.087 116.955 1 ? 1.167e+04 1.76e+01 a 0 1019 1017 1018 0 72 7.964 174.535 122.862 1 ? 2.612e+04 2.06e+01 a 0 935 933 934 0 73 7.586 177.370 122.823 1 ? 2.160e+04 2.11e+01 a 0 1148 1146 1147 0 74 8.117 174.520 126.890 1 ? 3.163e+04 1.73e+01 a 0 721 719 720 0 75 7.946 179.001 119.780 1 ? 2.773e+04 2.59e+01 a 0 1407 1405 1406 0 76 7.524 178.564 119.412 1 ? 2.172e+04 1.96e+01 a 0 1262 1260 1261 0 77 7.885 177.754 119.107 1 ? 2.149e+04 2.34e+01 a 0 1425 1423 1424 0 78 7.599 179.808 118.995 1 ? 2.611e+04 2.29e+01 a 0 1381 1379 1380 0 79 7.730 174.512 118.927 1 ? 2.979e+04 1.92e+01 a 0 1457 1455 1456 0 80 7.986 176.411 118.505 1 ? 1.903e+04 1.63e+01 a 0 1109 1107 1108 0 81 7.845 178.419 118.322 1 ? 2.075e+04 2.51e+01 a 0 1359 1357 1358 0 82 7.290 173.922 118.062 1 ? 2.053e+04 1.79e+01 a 0 816 814 815 0 83 7.645 176.264 117.402 1 ? 2.298e+04 2.12e+01 a 0 1279 1277 1278 0 84 7.831 176.456 117.173 1 ? 2.554e+04 2.50e+01 a 0 1216 1214 1215 0 86 7.200 176.326 115.473 1 ? 2.508e+04 2.61e+01 a 0 1188 1186 1187 0 87 7.260 175.642 115.145 1 ? 1.931e+04 2.02e+01 a 0 945 943 944 0 88 7.852 177.699 114.559 1 ? 2.786e+04 2.34e+01 a 0 1447 1445 1446 0 89 8.127 177.144 114.118 1 ? 8.505e+04 3.91e+01 a 0 1893 1891 1892 0 90 8.336 175.330 113.804 1 ? 1.622e+04 1.99e+01 a 0 1050 1048 1049 0 93 8.118 175.323 108.706 1 ? 2.620e+04 2.56e+01 a 0 802 800 801 0 94 9.309 179.294 113.973 1 ? 1.484e+04 1.93e+01 a 0 795 793 794 0 95 7.247 177.675 122.525 1 ? 2.119e+04 2.21e+01 a 0 1087 1085 1086 0 96 8.634 177.254 121.197 1 ? 3.976e+04 1.79e+00 a 0 511 509 510 0 97 8.674 173.438 123.405 1 ? 2.259e+04 2.15e+01 a 0 855 853 854 0 98 8.709 174.437 123.520 1 ? 1.242e+04 1.07e+01 a 0 883 881 882 0 99 7.540 178.817 121.334 1 ? 2.450e+04 2.56e+01 a 0 1331 1329 1330 0 100 7.511 176.027 121.453 1 ? 3.659e+04 2.17e+01 a 0 757 755 756 0 101 8.383 176.366 122.671 1 ? 6.459e+04 1.45e+01 a 0 0 0 0 0 102 8.376 179.134 123.915 1 ? 2.339e+04 2.52e+01 a 0 915 913 914 0 103 8.363 176.611 121.471 1 ? 9.997e+04 1.24e+01 a 0 2023 2021 2022 0 104 8.332 176.985 121.389 1 ? 7.190e+04 1.55e+01 a 0 1771 1769 1770 0 105 8.331 173.998 120.343 1 ? 2.325e+04 1.04e+01 a 0 973 971 972 0 106 8.301 179.477 119.420 1 ? 2.497e+04 1.38e+01 a 0 1305 1303 1304 0 107 8.307 176.911 118.566 1 ? 2.939e+04 1.95e+01 a 0 747 745 746 0 108 8.123 180.255 116.159 1 ? 2.058e+04 2.50e+01 a 0 1135 1133 1134 0 110 7.909 175.291 106.879 1 ? 2.202e+04 2.70e+01 a 0 809 807 808 0 111 7.391 174.477 114.960 1 ? 1.819e+04 1.86e+01 a 0 1040 1038 1039 0 112 8.579 175.322 121.644 2 ? 0.000e+00 0.00e+00 - 0 634 632 633 0 114 7.800 177.399 113.619 2 ? 0.000e+00 0.00e+00 - 0 0 0 0 0 116 7.813 177.322 114.487 2 ? 0.000e+00 0.00e+00 - 0 0 0 0 0 117 7.800 177.399 113.619 2 ? 0.000e+00 0.00e+00 - 0 0 0 0 0 118 8.225 175.969 124.941 2 ? 0.000e+00 0.00e+00 - 0 1475 1473 1474 0 122 8.262 176.034 124.100 2 ? 0.000e+00 0.00e+00 - 0 1827 1825 1826 0 125 8.237 176.182 123.136 2 ? 0.000e+00 0.00e+00 - 0 1975 1973 1974 0 127 8.368 176.250 122.675 2 ? 0.000e+00 0.00e+00 - 0 0 0 0 0 128 8.207 176.177 122.574 2 ? 0.000e+00 0.00e+00 - 0 0 0 0 0 129 8.365 176.085 122.867 2 ? 0.000e+00 0.00e+00 - 0 0 0 0 0 132 8.099 175.769 121.768 2 ? 0.000e+00 0.00e+00 - 0 698 696 697 0 134 8.184 176.355 121.232 2 ? 0.000e+00 0.00e+00 - 0 1920 1918 1919 0 137 8.081 175.998 120.817 2 ? 0.000e+00 0.00e+00 - 0 0 0 0 0 138 8.174 176.077 117.856 2 ? 0.000e+00 0.00e+00 - 0 0 0 0 0 139 8.107 176.041 117.424 2 ? 0.000e+00 0.00e+00 - 0 0 0 0 0 140 8.357 176.262 115.117 2 ? 0.000e+00 0.00e+00 - 0 0 0 0 0 142 8.158 175.116 123.493 1 ? 0.000e+00 0.00e+00 - 0 0 0 0 0 143 8.442 176.664 121.627 1 ? 0.000e+00 0.00e+00 - 0 600 598 599 0 144 8.175 176.606 120.591 1 ? 0.000e+00 0.00e+00 - 0 351 349 350 0 145 8.567 176.239 122.042 1 ? 0.000e+00 0.00e+00 - 0 431 429 430 0 146 8.245 176.335 123.629 1 ? 0.000e+00 0.00e+00 - 0 445 443 444 0