REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2vkc_1_A DATA FIRST_RESID 1666 DATA SEQUENCE MKEANHLAAI EIFEKVNASL LPQNVLDLHG LHVDEALEHL MRVLEKKTEE DATA SEQUENCE FKQNGGKPYL SVITGRGNHS QGGVARIKPA VIKYLISHSF RFSEIKPGCL DATA SEQUENCE KVMLK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1666 M HA 0.000 4.492 4.480 0.020 0.000 0.227 1666 M C 0.000 176.315 176.300 0.024 0.000 1.140 1666 M CA 0.000 55.313 55.300 0.022 0.000 0.988 1666 M CB 0.000 32.616 32.600 0.027 0.000 1.302 1667 K N 2.053 122.467 120.400 0.023 0.000 2.172 1667 K HA -0.018 4.317 4.320 0.024 0.000 0.203 1667 K C 0.714 177.337 176.600 0.038 0.000 1.040 1667 K CA 1.793 58.095 56.287 0.025 0.000 0.974 1667 K CB 0.373 32.884 32.500 0.018 0.000 0.857 1667 K HN 0.097 8.359 8.250 0.020 0.000 0.464 1668 E N -0.995 119.225 120.200 0.032 0.000 2.102 1668 E HA -0.108 4.271 4.350 0.048 0.000 0.190 1668 E C 2.071 178.696 176.600 0.043 0.000 0.971 1668 E CA 1.789 58.209 56.400 0.033 0.000 0.821 1668 E CB -0.379 29.326 29.700 0.009 0.000 0.777 1668 E HN 0.124 8.498 8.360 0.023 0.000 0.460 1669 A N 0.535 123.375 122.820 0.032 0.000 2.067 1669 A HA -0.163 4.174 4.320 0.028 0.000 0.219 1669 A C 1.398 179.011 177.584 0.049 0.000 1.158 1669 A CA 2.400 54.457 52.037 0.033 0.000 0.661 1669 A CB -1.161 17.852 19.000 0.023 0.000 0.801 1669 A HN 0.270 8.435 8.150 0.025 0.000 0.452 1670 N N -2.667 116.066 118.700 0.055 0.000 2.223 1670 N HA -0.319 4.449 4.740 0.047 0.000 0.185 1670 N C 1.316 176.863 175.510 0.061 0.000 1.016 1670 N CA 2.646 55.729 53.050 0.055 0.000 0.863 1670 N CB -0.391 38.127 38.487 0.051 0.000 0.983 1670 N HN 0.377 8.739 8.380 0.050 0.048 0.429 1671 H N -0.064 118.981 119.070 -0.042 0.000 2.428 1671 H HA -0.155 4.505 4.556 -0.105 -0.167 0.296 1671 H C 1.666 176.944 175.328 -0.083 0.000 1.062 1671 H CA 2.681 58.672 56.048 -0.094 0.000 1.350 1671 H CB 0.414 30.096 29.762 -0.133 0.000 1.403 1671 H HN -0.435 7.796 8.280 0.154 0.142 0.533 1672 L N -3.448 117.855 121.223 0.133 0.000 2.162 1672 L HA -0.173 4.235 4.340 0.113 0.000 0.205 1672 L C 1.951 178.856 176.870 0.059 0.000 1.086 1672 L CA 1.585 56.476 54.840 0.085 0.000 0.778 1672 L CB -0.032 42.056 42.059 0.047 0.000 0.928 1672 L HN -0.903 7.264 8.230 0.112 0.130 0.446 1673 A N -1.305 121.541 122.820 0.043 0.000 2.014 1673 A HA -0.136 4.200 4.320 0.027 0.000 0.218 1673 A C 1.174 178.764 177.584 0.010 0.000 1.163 1673 A CA 2.116 54.169 52.037 0.027 0.000 0.652 1673 A CB -0.592 18.423 19.000 0.025 0.000 0.808 1673 A HN 0.574 8.646 8.150 0.049 0.108 0.449 1674 A N -1.345 121.471 122.820 -0.008 0.000 1.948 1674 A HA -0.321 3.936 4.320 -0.105 0.000 0.220 1674 A C 1.725 179.291 177.584 -0.030 0.000 1.177 1674 A CA 3.066 55.061 52.037 -0.070 0.000 0.636 1674 A CB -0.718 18.201 19.000 -0.136 0.000 0.815 1674 A HN -0.095 7.939 8.150 0.009 0.122 0.449 1675 I N -2.032 118.548 120.570 0.018 0.000 2.142 1675 I HA -0.530 3.688 4.170 0.080 0.000 0.240 1675 I C 1.445 177.614 176.117 0.085 0.000 1.078 1675 I CA 3.681 65.025 61.300 0.072 0.000 1.343 1675 I CB -0.339 37.713 38.000 0.088 0.000 1.046 1675 I HN -0.661 7.536 8.210 0.026 0.028 0.405 1676 E N 0.483 120.707 120.200 0.041 0.000 2.106 1676 E HA -0.236 4.271 4.350 0.013 -0.149 0.192 1676 E C 2.555 179.149 176.600 -0.010 0.000 0.984 1676 E CA 2.620 59.029 56.400 0.015 0.000 0.806 1676 E CB -0.546 29.160 29.700 0.010 0.000 0.750 1676 E HN -0.649 7.733 8.360 0.036 0.000 0.458 1677 I N 0.295 120.860 120.570 -0.008 0.000 2.179 1677 I HA -0.412 3.737 4.170 -0.034 0.000 0.242 1677 I C 1.984 178.072 176.117 -0.047 0.000 1.088 1677 I CA 1.954 63.233 61.300 -0.034 0.000 1.357 1677 I CB -1.403 36.564 38.000 -0.055 0.000 1.051 1677 I HN -0.094 8.104 8.210 -0.000 0.011 0.409 1678 F N 1.735 121.574 119.950 -0.184 0.000 2.091 1678 F HA -0.410 3.982 4.527 -0.224 0.000 0.299 1678 F C 1.875 177.577 175.800 -0.164 0.000 1.103 1678 F CA 3.378 61.251 58.000 -0.210 0.000 1.228 1678 F CB -0.226 38.614 39.000 -0.266 0.000 0.984 1678 F HN 0.397 8.637 8.300 0.089 0.113 0.477 1679 E N -1.481 118.500 120.200 -0.365 0.000 2.051 1679 E HA -0.402 3.690 4.350 -0.707 -0.166 0.192 1679 E C 2.537 178.954 176.600 -0.305 0.000 0.991 1679 E CA 2.749 58.899 56.400 -0.417 0.000 0.799 1679 E CB -0.042 29.558 29.700 -0.167 0.000 0.748 1679 E HN -0.298 8.016 8.360 -0.077 0.000 0.449 1680 K N -2.092 118.197 120.400 -0.185 0.000 2.217 1680 K HA -0.210 4.032 4.320 -0.130 0.000 0.202 1680 K C 2.518 179.033 176.600 -0.141 0.000 1.051 1680 K CA 2.557 58.764 56.287 -0.133 0.000 0.952 1680 K CB -0.082 32.372 32.500 -0.078 0.000 0.736 1680 K HN -0.486 7.678 8.250 -0.144 0.000 0.453 1681 V N 1.448 121.263 119.914 -0.166 0.000 2.488 1681 V HA -0.267 3.804 4.120 -0.083 0.000 0.246 1681 V C 0.615 176.614 176.094 -0.159 0.000 1.046 1681 V CA 2.213 64.438 62.300 -0.124 0.000 1.053 1681 V CB 0.356 32.133 31.823 -0.077 0.000 0.679 1681 V HN 0.177 8.131 8.190 -0.191 0.121 0.458 1682 N N -0.384 118.137 118.700 -0.298 0.000 2.364 1682 N HA -0.328 4.310 4.740 -0.171 0.000 0.183 1682 N C 1.766 177.167 175.510 -0.182 0.000 1.022 1682 N CA 3.583 56.465 53.050 -0.280 0.000 0.883 1682 N CB -0.728 37.454 38.487 -0.508 0.000 0.965 1682 N HN 0.331 8.444 8.380 -0.444 0.000 0.438 1683 A N 0.722 123.438 122.820 -0.173 0.000 1.933 1683 A HA -0.146 4.108 4.320 -0.109 0.000 0.218 1683 A C 1.820 179.358 177.584 -0.076 0.000 1.175 1683 A CA 2.811 54.780 52.037 -0.114 0.000 0.628 1683 A CB -0.695 18.243 19.000 -0.103 0.000 0.814 1683 A HN -0.082 7.906 8.150 -0.208 0.037 0.444 1684 S N -3.384 112.274 115.700 -0.069 0.000 2.470 1684 S HA 0.042 4.491 4.470 -0.036 0.000 0.222 1684 S C 1.170 175.751 174.600 -0.032 0.000 1.024 1684 S CA 1.794 59.968 58.200 -0.042 0.000 0.931 1684 S CB 1.198 64.378 63.200 -0.034 0.000 0.791 1684 S HN -0.524 7.724 8.310 -0.084 0.012 0.513 1685 L N -1.041 120.158 121.223 -0.040 0.000 2.298 1685 L HA 0.056 4.394 4.340 -0.004 0.000 0.209 1685 L C 2.100 178.958 176.870 -0.019 0.000 1.084 1685 L CA 1.410 56.239 54.840 -0.018 0.000 0.816 1685 L CB 0.184 42.239 42.059 -0.007 0.000 0.967 1685 L HN -0.240 7.853 8.230 -0.063 0.100 0.460 1686 L N -0.052 121.148 121.223 -0.039 0.000 2.042 1686 L HA -0.106 4.374 4.340 -0.026 -0.155 0.210 1686 L C 0.195 177.045 176.870 -0.032 0.000 1.076 1686 L CA 5.077 59.896 54.840 -0.035 0.000 0.749 1686 L CB -2.898 39.135 42.059 -0.043 0.000 0.893 1686 L HN 0.226 8.308 8.230 -0.059 0.112 0.432 1687 P HA -0.111 4.292 4.420 -0.028 0.000 0.225 1687 P C 0.212 177.497 177.300 -0.025 0.000 1.148 1687 P CA 1.473 64.558 63.100 -0.025 0.000 0.779 1687 P CB -0.506 31.183 31.700 -0.018 0.000 0.780 1688 Q N -3.558 116.233 119.800 -0.014 0.000 2.403 1688 Q HA -0.012 4.337 4.340 0.014 0.000 0.203 1688 Q C -0.506 175.479 176.000 -0.025 0.000 0.932 1688 Q CA 0.004 55.812 55.803 0.007 0.000 0.945 1688 Q CB 0.571 29.332 28.738 0.037 0.000 1.045 1688 Q HN -0.350 7.733 8.270 -0.013 0.179 0.511 1689 N N -1.361 117.295 118.700 -0.074 0.000 2.726 1689 N HA -0.408 4.377 4.740 -0.091 -0.099 0.253 1689 N C -2.203 173.286 175.510 -0.035 0.000 1.059 1689 N CA 1.039 54.011 53.050 -0.131 0.000 0.701 1689 N CB -1.622 36.648 38.487 -0.361 0.000 0.899 1689 N HN -0.017 8.112 8.380 -0.056 0.218 0.548 1690 V N -1.381 118.536 119.914 0.005 0.000 2.588 1690 V HA 0.493 4.825 4.120 0.066 -0.173 0.304 1690 V C -2.012 174.100 176.094 0.031 0.000 1.042 1690 V CA -1.023 61.301 62.300 0.041 0.000 0.877 1690 V CB 3.997 35.853 31.823 0.055 0.000 0.996 1690 V HN -0.568 7.616 8.190 -0.010 0.000 0.425 1691 L N 8.028 129.274 121.223 0.038 0.000 2.324 1691 L HA 0.520 4.905 4.340 0.075 0.000 0.274 1691 L C -2.854 174.056 176.870 0.067 0.000 1.012 1691 L CA -1.337 53.534 54.840 0.052 0.000 0.859 1691 L CB 1.593 43.657 42.059 0.010 0.000 1.224 1691 L HN 0.797 8.936 8.230 0.040 0.115 0.429 1692 D N 7.611 128.080 120.400 0.114 0.000 2.440 1692 D HA 0.256 5.077 4.640 0.103 -0.119 0.239 1692 D C -1.319 175.065 176.300 0.139 0.000 1.084 1692 D CA -0.784 53.290 54.000 0.123 0.000 0.843 1692 D CB 1.555 42.434 40.800 0.131 0.000 1.097 1692 D HN 0.367 8.819 8.370 0.138 0.000 0.531 1693 L N 0.455 121.674 121.223 -0.006 0.000 2.980 1693 L HA 0.469 4.695 4.340 -0.189 0.000 0.314 1693 L C -1.606 175.130 176.870 -0.225 0.000 1.303 1693 L CA -1.169 53.528 54.840 -0.238 0.000 0.785 1693 L CB -0.646 41.050 42.059 -0.605 0.000 1.190 1693 L HN 0.118 8.357 8.230 0.015 0.000 0.567 1694 H N -0.142 118.866 119.070 -0.103 0.000 2.886 1694 H HA 0.027 4.677 4.556 -0.138 -0.176 0.329 1694 H C 0.364 175.601 175.328 -0.153 0.000 1.044 1694 H CA 0.219 56.197 56.048 -0.117 0.000 1.456 1694 H CB 0.088 29.808 29.762 -0.071 0.000 1.464 1694 H HN -0.811 7.565 8.280 -0.159 -0.192 0.573 1695 G N 2.430 111.154 108.800 -0.126 0.000 2.238 1695 G HA2 -0.378 3.469 3.960 -0.188 0.000 0.217 1695 G HA3 -0.378 3.416 3.960 -0.276 0.000 0.217 1695 G C -0.592 173.974 174.900 -0.556 0.000 0.996 1695 G CA -0.280 44.654 45.100 -0.276 0.000 0.632 1695 G HN 0.178 8.402 8.290 -0.110 0.000 0.503 1696 L N 0.327 121.303 121.223 -0.411 0.000 2.474 1696 L HA -0.147 4.006 4.340 -0.313 0.000 0.259 1696 L C 0.811 177.452 176.870 -0.382 0.000 1.232 1696 L CA 0.737 55.360 54.840 -0.362 0.000 0.821 1696 L CB -0.187 41.697 42.059 -0.291 0.000 1.108 1696 L HN -0.854 7.105 8.230 -0.327 0.074 0.495 1697 H N -0.424 118.590 119.070 -0.094 0.000 2.671 1697 H HA -0.073 4.512 4.556 0.047 0.000 0.372 1697 H C 1.489 176.791 175.328 -0.044 0.000 1.227 1697 H CA 1.193 57.252 56.048 0.019 0.000 1.426 1697 H CB 0.861 30.687 29.762 0.108 0.000 1.480 1697 H HN 0.305 9.042 8.280 0.122 -0.384 0.611 1698 V N 2.646 122.631 119.914 0.119 0.000 2.332 1698 V HA -0.490 3.625 4.120 -0.009 0.000 0.248 1698 V C 1.739 177.844 176.094 0.017 0.000 1.055 1698 V CA 4.643 66.965 62.300 0.036 0.000 1.038 1698 V CB -0.341 31.506 31.823 0.041 0.000 0.651 1698 V HN 0.402 8.702 8.190 0.184 0.000 0.450 1699 D N -1.358 119.066 120.400 0.040 0.000 2.097 1699 D HA -0.293 4.340 4.640 -0.011 0.000 0.195 1699 D C 2.512 178.797 176.300 -0.025 0.000 0.989 1699 D CA 4.205 58.204 54.000 -0.002 0.000 0.827 1699 D CB -0.590 40.200 40.800 -0.017 0.000 0.966 1699 D HN 0.159 8.577 8.370 0.080 0.000 0.456 1700 E N 0.288 120.499 120.200 0.018 0.000 2.038 1700 E HA -0.422 3.905 4.350 -0.038 0.000 0.195 1700 E C 2.256 178.863 176.600 0.012 0.000 1.000 1700 E CA 3.262 59.678 56.400 0.026 0.000 0.803 1700 E CB -0.294 29.474 29.700 0.113 0.000 0.750 1700 E HN -0.045 8.361 8.360 0.077 0.000 0.448 1701 A N -0.479 122.308 122.820 -0.055 0.000 1.892 1701 A HA -0.275 3.923 4.320 -0.204 0.000 0.218 1701 A C 2.302 179.800 177.584 -0.143 0.000 1.188 1701 A CA 3.188 55.143 52.037 -0.136 0.000 0.631 1701 A CB -0.712 18.198 19.000 -0.149 0.000 0.822 1701 A HN 0.406 8.427 8.150 -0.037 0.107 0.447 1702 L N -2.573 118.569 121.223 -0.135 0.000 2.027 1702 L HA -0.478 3.687 4.340 -0.293 0.000 0.206 1702 L C 2.408 179.152 176.870 -0.209 0.000 1.074 1702 L CA 3.224 57.946 54.840 -0.196 0.000 0.745 1702 L CB -0.366 41.627 42.059 -0.110 0.000 0.898 1702 L HN 0.037 8.211 8.230 -0.093 0.000 0.433 1703 E N -1.040 119.063 120.200 -0.162 0.000 2.110 1703 E HA -0.379 3.886 4.350 -0.142 0.000 0.193 1703 E C 2.881 179.340 176.600 -0.234 0.000 0.988 1703 E CA 3.128 59.411 56.400 -0.196 0.000 0.804 1703 E CB -0.119 29.447 29.700 -0.224 0.000 0.745 1703 E HN 0.049 8.328 8.360 -0.134 0.000 0.458 1704 H N -0.701 118.295 119.070 -0.123 0.000 2.372 1704 H HA -0.105 4.448 4.556 -0.005 0.000 0.301 1704 H C 2.389 177.658 175.328 -0.099 0.000 1.065 1704 H CA 3.225 59.229 56.048 -0.074 0.000 1.364 1704 H CB 0.551 30.240 29.762 -0.120 0.000 1.406 1704 H HN -0.053 8.129 8.280 -0.145 0.011 0.521 1705 L N 0.504 121.674 121.223 -0.088 0.000 2.017 1705 L HA -0.303 3.965 4.340 -0.120 0.000 0.208 1705 L C 1.897 178.600 176.870 -0.278 0.000 1.073 1705 L CA 3.282 57.996 54.840 -0.210 0.000 0.745 1705 L CB -0.604 41.248 42.059 -0.345 0.000 0.894 1705 L HN 0.147 8.308 8.230 -0.115 0.000 0.432 1706 M N -4.342 115.041 119.600 -0.362 0.000 2.108 1706 M HA -0.329 3.964 4.480 -0.313 0.000 0.261 1706 M C 1.832 178.105 176.300 -0.045 0.000 1.066 1706 M CA 3.425 58.580 55.300 -0.241 0.000 1.107 1706 M CB -0.506 32.031 32.600 -0.105 0.000 1.356 1706 M HN 0.482 8.446 8.290 -0.365 0.108 0.406 1707 R N -1.037 119.440 120.500 -0.039 0.000 2.119 1707 R HA -0.194 4.157 4.340 0.018 0.000 0.222 1707 R C 2.325 178.637 176.300 0.020 0.000 1.088 1707 R CA 2.883 58.986 56.100 0.005 0.000 0.984 1707 R CB -0.460 29.843 30.300 0.005 0.000 0.884 1707 R HN -0.841 7.388 8.270 -0.068 0.000 0.447 1708 V N 1.160 121.083 119.914 0.015 0.000 2.379 1708 V HA -0.298 3.841 4.120 0.032 0.000 0.245 1708 V C 1.651 177.748 176.094 0.005 0.000 1.044 1708 V CA 3.683 65.995 62.300 0.021 0.000 1.036 1708 V CB -0.363 31.482 31.823 0.037 0.000 0.664 1708 V HN -0.321 7.871 8.190 0.004 0.000 0.453 1709 L N -0.067 121.142 121.223 -0.024 0.000 2.046 1709 L HA -0.495 3.821 4.340 -0.040 0.000 0.208 1709 L C 1.783 178.697 176.870 0.072 0.000 1.077 1709 L CA 3.835 58.663 54.840 -0.019 0.000 0.747 1709 L CB -0.277 41.727 42.059 -0.091 0.000 0.896 1709 L HN 0.562 8.653 8.230 -0.055 0.106 0.432 1710 E N -2.073 118.180 120.200 0.088 0.000 2.072 1710 E HA -0.355 4.085 4.350 0.149 0.000 0.191 1710 E C 2.149 178.800 176.600 0.085 0.000 0.985 1710 E CA 2.748 59.211 56.400 0.106 0.000 0.801 1710 E CB -0.583 29.167 29.700 0.084 0.000 0.750 1710 E HN -0.272 8.126 8.360 0.064 0.000 0.452 1711 K N -0.962 119.474 120.400 0.061 0.000 2.155 1711 K HA -0.180 4.173 4.320 0.056 0.000 0.203 1711 K C 2.429 179.065 176.600 0.061 0.000 1.052 1711 K CA 2.711 59.030 56.287 0.053 0.000 0.948 1711 K CB -0.244 32.278 32.500 0.038 0.000 0.728 1711 K HN -0.611 7.670 8.250 0.051 0.000 0.448 1712 K N -1.018 119.417 120.400 0.057 0.000 2.155 1712 K HA -0.092 4.259 4.320 0.052 0.000 0.203 1712 K C 2.383 179.050 176.600 0.113 0.000 1.052 1712 K CA 2.242 58.564 56.287 0.057 0.000 0.948 1712 K CB -0.693 31.816 32.500 0.014 0.000 0.728 1712 K HN 0.300 8.565 8.250 0.048 0.014 0.448 1713 T N 1.809 116.443 114.554 0.133 0.000 2.746 1713 T HA -0.306 4.164 4.350 0.200 0.000 0.267 1713 T C 1.705 176.558 174.700 0.255 0.000 1.039 1713 T CA 5.004 67.227 62.100 0.205 0.000 1.142 1713 T CB -0.529 68.458 68.868 0.198 0.000 0.866 1713 T HN 0.110 8.332 8.240 0.114 0.086 0.444 1714 E N 1.663 121.955 120.200 0.155 0.000 2.047 1714 E HA -0.286 4.129 4.350 0.109 0.000 0.191 1714 E C 2.075 178.732 176.600 0.096 0.000 0.987 1714 E CA 2.911 59.377 56.400 0.110 0.000 0.799 1714 E CB -0.467 29.276 29.700 0.072 0.000 0.752 1714 E HN -0.472 7.882 8.360 0.126 0.082 0.449 1715 E N -0.217 120.040 120.200 0.095 0.000 2.130 1715 E HA -0.395 3.979 4.350 0.041 0.000 0.196 1715 E C 2.323 178.984 176.600 0.101 0.000 0.998 1715 E CA 2.748 59.192 56.400 0.073 0.000 0.806 1715 E CB -0.208 29.526 29.700 0.057 0.000 0.738 1715 E HN -0.053 8.252 8.360 0.092 0.110 0.459 1716 F N 0.078 120.028 119.950 -0.001 0.000 2.051 1716 F HA -0.385 4.208 4.527 -0.012 -0.073 0.296 1716 F C 0.821 176.626 175.800 0.009 0.000 1.122 1716 F CA 3.146 61.147 58.000 0.002 0.000 1.201 1716 F CB 0.332 39.343 39.000 0.017 0.000 0.978 1716 F HN -0.050 8.222 8.300 0.289 0.202 0.472 1717 K N -3.433 116.844 120.400 -0.206 0.000 2.296 1717 K HA -0.146 3.780 4.320 -0.657 0.000 0.200 1717 K C 1.961 178.459 176.600 -0.171 0.000 1.048 1717 K CA 2.223 58.315 56.287 -0.325 0.000 0.966 1717 K CB -0.087 32.360 32.500 -0.088 0.000 0.754 1717 K HN -0.307 8.025 8.250 0.136 0.000 0.466 1718 Q N -1.973 117.777 119.800 -0.083 0.000 2.389 1718 Q HA -0.021 4.282 4.340 -0.061 0.000 0.201 1718 Q C 1.429 177.397 176.000 -0.053 0.000 0.956 1718 Q CA 1.715 57.486 55.803 -0.053 0.000 0.871 1718 Q CB 1.424 30.152 28.738 -0.016 0.000 0.990 1718 Q HN 0.410 8.527 8.270 -0.040 0.129 0.554 1719 N N -3.024 115.654 118.700 -0.036 0.000 2.392 1719 N HA 0.041 4.764 4.740 -0.028 0.000 0.177 1719 N C 0.312 175.801 175.510 -0.034 0.000 1.066 1719 N CA 0.044 53.078 53.050 -0.026 0.000 0.895 1719 N CB 1.029 39.512 38.487 -0.008 0.000 0.988 1719 N HN -0.398 7.859 8.380 -0.020 0.110 0.457 1720 G N -0.172 108.594 108.800 -0.056 0.000 2.303 1720 G HA2 -0.290 3.638 3.960 -0.054 0.000 0.260 1720 G HA3 -0.290 3.737 3.960 -0.122 -0.140 0.260 1720 G C -0.410 174.493 174.900 0.005 0.000 1.106 1720 G CA 0.122 45.188 45.100 -0.058 0.000 0.900 1720 G HN -0.176 8.034 8.290 -0.071 0.037 0.495 1721 G N -1.074 107.753 108.800 0.045 0.000 2.580 1721 G HA2 -0.002 3.982 3.960 0.039 0.000 0.225 1721 G HA3 -0.002 3.967 3.960 0.015 0.000 0.225 1721 G C -0.868 174.070 174.900 0.064 0.000 1.521 1721 G CA -0.643 44.482 45.100 0.043 0.000 1.068 1721 G HN -0.483 7.736 8.290 0.053 0.103 0.564 1722 K N 0.689 121.062 120.400 -0.044 0.000 2.270 1722 K HA 0.156 4.461 4.320 -0.025 0.000 0.276 1722 K C -0.734 175.837 176.600 -0.048 0.000 1.023 1722 K CA -1.570 54.618 56.287 -0.166 0.000 0.955 1722 K CB 0.223 32.279 32.500 -0.740 0.000 0.975 1722 K HN 0.027 8.222 8.250 -0.092 0.000 0.471 1723 P HA 0.094 4.303 4.420 -0.351 0.000 0.256 1723 P C -2.273 174.979 177.300 -0.080 0.000 1.335 1723 P CA 0.271 63.363 63.100 -0.015 0.000 0.808 1723 P CB 0.291 32.134 31.700 0.239 0.000 1.305 1724 Y N -6.795 113.459 120.300 -0.076 0.000 2.689 1724 Y HA 0.696 5.300 4.550 -0.080 -0.102 0.333 1724 Y C -2.921 172.958 175.900 -0.034 0.000 1.190 1724 Y CA -2.621 55.446 58.100 -0.055 0.000 1.063 1724 Y CB 2.158 40.610 38.460 -0.014 0.000 1.294 1724 Y HN -0.832 7.067 8.280 -0.420 0.129 0.466 1725 L N -1.751 119.558 121.223 0.144 0.000 2.476 1725 L HA 0.398 4.940 4.340 -0.005 -0.205 0.269 1725 L C -1.171 175.807 176.870 0.181 0.000 0.965 1725 L CA -1.043 53.842 54.840 0.075 0.000 0.845 1725 L CB 4.488 46.530 42.059 -0.029 0.000 1.259 1725 L HN 0.715 8.966 8.230 0.223 0.112 0.403 1726 S N 3.987 119.812 115.700 0.208 0.000 2.411 1726 S HA 0.244 4.791 4.470 0.128 0.000 0.294 1726 S C -1.054 173.587 174.600 0.068 0.000 1.115 1726 S CA -0.708 57.580 58.200 0.146 0.000 1.071 1726 S CB 0.310 63.609 63.200 0.165 0.000 0.967 1726 S HN 0.651 8.976 8.310 0.199 0.105 0.488 1727 V N 10.000 129.933 119.914 0.032 0.000 2.383 1727 V HA 0.562 4.941 4.120 0.004 -0.257 0.275 1727 V C -0.440 175.659 176.094 0.007 0.000 1.036 1727 V CA -0.521 61.778 62.300 -0.002 0.000 0.889 1727 V CB 0.946 32.735 31.823 -0.056 0.000 0.985 1727 V HN 0.955 9.067 8.190 0.035 0.100 0.459 1728 I N 10.050 130.635 120.570 0.025 0.000 2.337 1728 I HA 0.242 4.421 4.170 0.015 0.000 0.285 1728 I C -0.075 176.064 176.117 0.037 0.000 1.041 1728 I CA -1.117 60.206 61.300 0.039 0.000 1.199 1728 I CB -0.423 37.631 38.000 0.091 0.000 1.370 1728 I HN 1.122 9.243 8.210 0.033 0.109 0.470 1729 T N 4.484 119.038 114.554 0.001 0.000 3.067 1729 T HA -0.029 4.304 4.350 -0.029 0.000 0.261 1729 T C 0.250 174.961 174.700 0.018 0.000 1.110 1729 T CA 0.579 62.671 62.100 -0.013 0.000 1.113 1729 T CB 0.932 69.777 68.868 -0.039 0.000 0.917 1729 T HN -0.145 8.090 8.240 -0.009 0.000 0.499 1730 G N 0.237 109.037 108.800 0.000 0.000 2.355 1730 G HA2 -0.209 3.731 3.960 -0.034 0.000 0.619 1730 G HA3 -0.209 3.637 3.960 -0.190 0.000 0.619 1730 G C -1.864 172.986 174.900 -0.082 0.000 1.337 1730 G CA -0.730 44.328 45.100 -0.070 0.000 0.993 1730 G HN -0.968 7.278 8.290 -0.010 0.038 0.599 1731 R N 2.003 122.434 120.500 -0.114 0.000 3.268 1731 R HA 0.143 4.661 4.340 -0.049 -0.208 0.217 1731 R C 0.653 176.935 176.300 -0.031 0.000 1.568 1731 R CA -0.721 55.339 56.100 -0.066 0.000 1.322 1731 R CB -1.133 29.123 30.300 -0.073 0.000 1.280 1731 R HN 0.359 8.522 8.270 -0.177 0.000 0.667 1732 G N 1.980 110.771 108.800 -0.015 0.000 2.404 1732 G HA2 -0.228 3.731 3.960 -0.003 0.000 0.213 1732 G HA3 -0.228 3.726 3.960 -0.010 0.000 0.213 1732 G C -1.604 173.305 174.900 0.015 0.000 1.189 1732 G CA 0.876 45.974 45.100 -0.003 0.000 0.796 1732 G HN 0.287 8.517 8.290 -0.018 0.050 0.532 1733 N N -0.895 117.827 118.700 0.037 0.000 2.519 1733 N HA 0.189 5.091 4.740 0.041 -0.137 0.291 1733 N C -1.720 173.864 175.510 0.123 0.000 1.107 1733 N CA -0.599 52.483 53.050 0.053 0.000 0.904 1733 N CB 1.399 39.907 38.487 0.035 0.000 1.500 1733 N HN -0.631 7.773 8.380 0.039 0.000 0.510 1734 H N 4.788 123.853 119.070 -0.009 0.000 1.797 1734 H HA -0.033 4.521 4.556 -0.004 0.000 0.115 1734 H C -1.004 174.318 175.328 -0.010 0.000 1.268 1734 H CA 1.882 57.925 56.048 -0.008 0.000 0.431 1734 H CB 0.746 30.504 29.762 -0.007 0.000 0.316 1734 H HN -0.011 8.323 8.280 0.091 0.000 0.206 1735 S N 0.240 116.068 115.700 0.214 0.000 2.578 1735 S HA 0.059 4.600 4.470 0.118 0.000 0.228 1735 S C -1.109 173.522 174.600 0.052 0.000 1.022 1735 S CA 0.741 59.020 58.200 0.130 0.000 0.967 1735 S CB 1.562 64.837 63.200 0.125 0.000 0.914 1735 S HN 0.255 8.680 8.310 0.191 0.000 0.515 1736 Q N -0.617 119.206 119.800 0.039 0.000 2.633 1736 Q HA 0.181 4.526 4.340 0.009 0.000 0.289 1736 Q C -2.481 173.525 176.000 0.009 0.000 0.940 1736 Q CA -0.431 55.379 55.803 0.012 0.000 0.785 1736 Q CB 3.266 32.000 28.738 -0.006 0.000 1.467 1736 Q HN -0.543 7.760 8.270 0.056 0.000 0.401 1737 G N -0.385 108.415 108.800 0.001 0.000 2.152 1737 G HA2 0.275 4.233 3.960 0.004 0.000 0.290 1737 G HA3 0.275 4.424 3.960 -0.001 -0.189 0.290 1737 G C -2.053 172.846 174.900 -0.001 0.000 1.307 1737 G CA 0.355 45.455 45.100 0.001 0.000 1.289 1737 G HN 0.004 8.293 8.290 -0.001 0.000 0.612 1738 G N 1.999 110.796 108.800 -0.005 0.000 2.534 1738 G HA2 0.282 4.241 3.960 -0.001 0.000 0.220 1738 G HA3 0.282 4.245 3.960 0.004 0.000 0.220 1738 G C -0.436 174.464 174.900 0.001 0.000 1.699 1738 G CA 0.196 45.296 45.100 0.000 0.000 0.769 1738 G HN 0.077 8.361 8.290 -0.010 0.000 0.632 1739 V N 2.682 122.590 119.914 -0.010 0.000 2.293 1739 V HA 0.096 4.216 4.120 -0.000 0.000 0.275 1739 V C -0.765 175.313 176.094 -0.027 0.000 1.021 1739 V CA -0.765 61.524 62.300 -0.018 0.000 0.815 1739 V CB 0.886 32.680 31.823 -0.049 0.000 1.025 1739 V HN -0.087 8.092 8.190 -0.018 0.000 0.448 1740 A N 7.078 129.890 122.820 -0.013 0.000 2.390 1740 A HA 0.314 4.622 4.320 -0.019 0.000 0.232 1740 A C 0.859 178.437 177.584 -0.011 0.000 1.233 1740 A CA 0.608 52.639 52.037 -0.012 0.000 0.907 1740 A CB 0.355 19.355 19.000 -0.000 0.000 0.967 1740 A HN 0.502 8.650 8.150 -0.004 0.000 0.512 1741 R N -0.889 119.605 120.500 -0.009 0.000 2.316 1741 R HA -0.195 4.146 4.340 0.003 0.000 0.202 1741 R C 1.467 177.759 176.300 -0.014 0.000 1.029 1741 R CA 2.433 58.532 56.100 -0.002 0.000 1.018 1741 R CB -0.656 29.651 30.300 0.011 0.000 0.888 1741 R HN 0.302 8.507 8.270 -0.009 0.060 0.471 1742 I N -0.701 119.848 120.570 -0.034 0.000 2.394 1742 I HA -0.440 3.701 4.170 -0.049 0.000 0.251 1742 I C 1.211 177.298 176.117 -0.049 0.000 1.136 1742 I CA 3.195 64.463 61.300 -0.052 0.000 1.425 1742 I CB -0.504 37.449 38.000 -0.078 0.000 1.079 1742 I HN -0.333 7.791 8.210 -0.039 0.063 0.425 1743 K N 0.891 121.270 120.400 -0.035 0.000 1.985 1743 K HA -0.234 4.055 4.320 -0.053 0.000 0.210 1743 K C -0.835 175.749 176.600 -0.026 0.000 1.047 1743 K CA 5.655 61.923 56.287 -0.032 0.000 0.932 1743 K CB -2.040 30.456 32.500 -0.008 0.000 0.716 1743 K HN -0.106 7.988 8.250 -0.027 0.140 0.439 1744 P HA -0.150 4.283 4.420 0.021 0.000 0.218 1744 P C 1.132 178.435 177.300 0.004 0.000 1.148 1744 P CA 2.615 65.721 63.100 0.010 0.000 0.822 1744 P CB -0.767 30.944 31.700 0.018 0.000 0.784 1745 A N -2.042 120.775 122.820 -0.004 0.000 1.872 1745 A HA -0.201 4.131 4.320 0.021 0.000 0.214 1745 A C 2.368 179.952 177.584 0.001 0.000 1.187 1745 A CA 2.923 54.962 52.037 0.003 0.000 0.614 1745 A CB -0.655 18.342 19.000 -0.005 0.000 0.826 1745 A HN -0.687 7.427 8.150 -0.011 0.029 0.442 1746 V N -0.595 119.289 119.914 -0.050 0.000 2.358 1746 V HA -0.504 3.578 4.120 -0.063 0.000 0.246 1746 V C 1.992 178.013 176.094 -0.121 0.000 1.047 1746 V CA 4.992 67.237 62.300 -0.091 0.000 1.035 1746 V CB -0.114 31.617 31.823 -0.154 0.000 0.658 1746 V HN 0.011 8.166 8.190 -0.058 0.000 0.452 1747 I N -0.812 119.655 120.570 -0.172 0.000 2.194 1747 I HA -0.670 3.065 4.170 -0.724 0.000 0.246 1747 I C 1.486 177.550 176.117 -0.088 0.000 1.093 1747 I CA 4.644 65.781 61.300 -0.273 0.000 1.355 1747 I CB -0.621 37.347 38.000 -0.053 0.000 1.046 1747 I HN 0.512 8.544 8.210 -0.117 0.108 0.413 1748 K N -0.852 119.556 120.400 0.013 0.000 2.097 1748 K HA -0.423 3.934 4.320 0.061 0.000 0.206 1748 K C 1.596 178.242 176.600 0.076 0.000 1.049 1748 K CA 3.538 59.857 56.287 0.053 0.000 0.933 1748 K CB -0.228 32.302 32.500 0.050 0.000 0.717 1748 K HN -0.426 7.833 8.250 0.014 0.000 0.442 1749 Y N 0.445 120.739 120.300 -0.010 0.000 2.163 1749 Y HA -0.349 4.264 4.550 0.104 0.000 0.288 1749 Y C 1.851 177.873 175.900 0.204 0.000 1.136 1749 Y CA 3.412 61.562 58.100 0.083 0.000 1.147 1749 Y CB -0.019 38.467 38.460 0.042 0.000 0.987 1749 Y HN -0.715 7.537 8.280 0.171 0.130 0.509 1750 L N -1.250 120.082 121.223 0.183 0.000 2.017 1750 L HA -0.333 4.239 4.340 0.387 0.000 0.208 1750 L C 2.770 179.853 176.870 0.356 0.000 1.073 1750 L CA 2.860 57.835 54.840 0.225 0.000 0.745 1750 L CB -1.204 40.753 42.059 -0.170 0.000 0.894 1750 L HN -0.156 8.136 8.230 0.104 0.000 0.432 1751 I N -4.410 116.328 120.570 0.280 0.000 2.286 1751 I HA -0.305 4.070 4.170 0.343 0.000 0.248 1751 I C 2.481 178.647 176.117 0.081 0.000 1.115 1751 I CA 3.275 64.730 61.300 0.259 0.000 1.392 1751 I CB -0.809 37.336 38.000 0.241 0.000 1.065 1751 I HN 0.192 8.511 8.210 0.182 0.000 0.418 1752 S N 0.082 115.756 115.700 -0.042 0.000 2.481 1752 S HA -0.127 4.252 4.470 -0.151 0.000 0.231 1752 S C 0.677 175.030 174.600 -0.412 0.000 0.996 1752 S CA 2.975 61.031 58.200 -0.240 0.000 0.942 1752 S CB 0.037 63.030 63.200 -0.345 0.000 0.768 1752 S HN -0.355 7.928 8.310 -0.016 0.017 0.520 1753 H N -1.638 117.401 119.070 -0.052 0.000 2.672 1753 H HA 0.232 4.707 4.556 -0.135 0.000 0.277 1753 H C -1.453 173.772 175.328 -0.172 0.000 1.074 1753 H CA -0.618 55.360 56.048 -0.118 0.000 1.173 1753 H CB 0.311 30.009 29.762 -0.107 0.000 1.558 1753 H HN -0.697 7.428 8.280 0.035 0.176 0.539 1754 S N -2.725 112.999 115.700 0.040 0.000 3.682 1754 S HA -0.464 4.053 4.470 0.079 0.000 0.354 1754 S C -1.081 173.531 174.600 0.020 0.000 1.034 1754 S CA 1.146 59.360 58.200 0.024 0.000 1.084 1754 S CB -1.874 61.301 63.200 -0.042 0.000 0.903 1754 S HN -0.301 7.847 8.310 0.065 0.201 0.470 1755 F N -0.734 119.306 119.950 0.151 0.000 2.390 1755 F HA -0.156 4.437 4.527 0.110 0.000 0.307 1755 F C 0.198 176.113 175.800 0.191 0.000 1.227 1755 F CA 1.996 60.099 58.000 0.170 0.000 1.179 1755 F CB 0.836 39.965 39.000 0.215 0.000 1.280 1755 F HN -0.374 8.196 8.300 0.450 0.000 0.548 1756 R N -0.315 120.435 120.500 0.417 0.000 2.310 1756 R HA 0.467 4.863 4.340 0.093 0.000 0.324 1756 R C -1.918 174.549 176.300 0.280 0.000 0.955 1756 R CA -1.089 55.136 56.100 0.210 0.000 0.830 1756 R CB 0.432 30.798 30.300 0.109 0.000 1.154 1756 R HN 0.033 8.603 8.270 0.500 0.000 0.458 1757 F N 0.703 120.709 119.950 0.093 0.000 2.613 1757 F HA 1.060 5.797 4.527 0.049 -0.180 0.314 1757 F C -1.263 174.560 175.800 0.038 0.000 1.075 1757 F CA -2.943 55.091 58.000 0.057 0.000 0.945 1757 F CB 3.543 42.573 39.000 0.050 0.000 1.310 1757 F HN 0.199 8.312 8.300 -0.312 0.000 0.467 1758 S N -1.309 114.483 115.700 0.155 0.000 2.566 1758 S HA 0.143 4.607 4.470 -0.011 0.000 0.273 1758 S C -2.379 172.298 174.600 0.129 0.000 1.157 1758 S CA -0.636 57.598 58.200 0.058 0.000 0.938 1758 S CB 1.886 65.075 63.200 -0.018 0.000 1.087 1758 S HN 0.649 8.999 8.310 0.242 0.106 0.474 1759 E N 7.057 127.333 120.200 0.127 0.000 2.338 1759 E HA 0.096 4.693 4.350 0.101 -0.186 0.272 1759 E C -0.076 176.545 176.600 0.034 0.000 1.029 1759 E CA 0.265 56.721 56.400 0.094 0.000 0.872 1759 E CB 0.807 30.567 29.700 0.101 0.000 1.015 1759 E HN 0.361 8.792 8.360 0.118 0.000 0.417 1760 I N 6.138 126.711 120.570 0.005 0.000 2.130 1760 I HA -0.222 3.929 4.170 -0.033 0.000 0.232 1760 I C 0.775 176.847 176.117 -0.074 0.000 1.064 1760 I CA 1.673 62.952 61.300 -0.035 0.000 1.338 1760 I CB 0.073 38.045 38.000 -0.047 0.000 1.084 1760 I HN 0.984 9.090 8.210 0.015 0.112 0.404 1761 K N -5.286 115.045 120.400 -0.115 0.000 2.007 1761 K HA 0.392 4.544 4.320 -0.280 0.000 0.251 1761 K C -2.709 173.799 176.600 -0.154 0.000 0.799 1761 K CA -2.452 53.676 56.287 -0.266 0.000 0.656 1761 K CB 0.618 32.895 32.500 -0.372 0.000 1.646 1761 K HN -0.419 7.781 8.250 -0.084 0.000 0.479 1762 P HA -0.340 4.360 4.420 0.135 -0.199 0.247 1762 P C 0.548 177.848 177.300 -0.000 0.000 1.147 1762 P CA 0.502 63.615 63.100 0.022 0.000 0.964 1762 P CB -1.147 30.571 31.700 0.030 0.000 0.944 1763 G N 3.492 112.306 108.800 0.022 0.000 2.184 1763 G HA2 -0.505 3.633 3.960 -0.002 0.000 0.264 1763 G HA3 -0.505 3.517 3.960 0.022 -0.049 0.264 1763 G C -0.788 174.112 174.900 -0.000 0.000 0.975 1763 G CA 0.888 45.994 45.100 0.010 0.000 0.642 1763 G HN 0.714 9.324 8.290 0.047 -0.291 0.536 1764 C N 3.779 123.077 119.300 -0.004 0.000 2.225 1764 C HA 0.512 5.089 4.460 -0.003 -0.119 0.328 1764 C C -1.376 173.627 174.990 0.022 0.000 1.187 1764 C CA -0.994 58.023 59.018 -0.002 0.000 1.665 1764 C CB -1.077 26.652 27.740 -0.018 0.000 2.253 1764 C HN -0.347 7.808 8.230 -0.010 0.069 0.497 1765 L N 9.352 130.591 121.223 0.027 0.000 2.261 1765 L HA 0.077 4.490 4.340 0.121 0.000 0.289 1765 L C -1.675 175.237 176.870 0.069 0.000 1.059 1765 L CA -0.805 54.075 54.840 0.067 0.000 0.816 1765 L CB 0.050 42.111 42.059 0.004 0.000 1.191 1765 L HN 0.349 8.582 8.230 0.004 0.000 0.431 1766 K N 6.177 126.634 120.400 0.096 0.000 2.234 1766 K HA 0.334 4.839 4.320 0.087 -0.133 0.277 1766 K C -1.372 175.313 176.600 0.142 0.000 1.038 1766 K CA -0.644 55.695 56.287 0.088 0.000 0.888 1766 K CB 1.523 34.037 32.500 0.023 0.000 1.091 1766 K HN 0.862 9.075 8.250 0.106 0.100 0.467 1767 V N 7.874 127.870 119.914 0.137 0.000 2.483 1767 V HA 0.608 5.032 4.120 0.247 -0.155 0.295 1767 V C -1.153 175.033 176.094 0.153 0.000 1.035 1767 V CA -1.648 60.745 62.300 0.154 0.000 0.896 1767 V CB 2.172 34.004 31.823 0.014 0.000 0.986 1767 V HN 1.154 9.309 8.190 0.125 0.110 0.447 1768 M N 5.605 125.303 119.600 0.164 0.000 2.180 1768 M HA 0.419 5.082 4.480 0.128 -0.107 0.350 1768 M C -0.770 175.590 176.300 0.100 0.000 1.125 1768 M CA -2.470 52.900 55.300 0.117 0.000 1.031 1768 M CB -0.248 32.406 32.600 0.091 0.000 1.623 1768 M HN 1.104 9.394 8.290 0.205 0.122 0.451 1769 L N 3.137 124.317 121.223 -0.072 0.000 2.467 1769 L HA -0.031 4.400 4.340 0.151 0.000 0.270 1769 L C -0.191 176.558 176.870 -0.202 0.000 1.205 1769 L CA 0.728 55.468 54.840 -0.166 0.000 0.828 1769 L CB -0.054 41.656 42.059 -0.582 0.000 1.101 1769 L HN 0.515 8.546 8.230 -0.135 0.118 0.479 1770 K N 0.000 120.356 120.400 -0.073 0.000 2.780 1770 K HA 0.000 4.311 4.320 -0.016 0.000 0.191 1770 K CA 0.000 56.266 56.287 -0.034 0.000 0.838 1770 K CB 0.000 32.422 32.500 -0.130 0.000 1.064 1770 K HN 0.000 8.265 8.250 0.025 0.000 0.543