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 1iu0_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEYEEITLER GNSGLGFSIA GGTDNPHIGD DPSIFITKII PGGAAAQDGR DATA SEQUENCE LRVNDSILFV NEVDVREVTH SAAVEALKEA GSIVRLYVMR R 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 1 M HA 0.000 4.484 4.480 0.006 0.000 0.227 1 M C 0.000 176.180 176.300 -0.200 0.000 1.140 1 M CA 0.000 55.288 55.300 -0.020 0.000 0.988 1 M CB 0.000 32.683 32.600 0.138 0.000 1.302 2 E N 5.162 125.300 120.200 -0.103 0.000 2.283 2 E HA 0.188 4.332 4.350 -0.344 0.000 0.278 2 E C -1.587 175.065 176.600 0.086 0.000 1.027 2 E CA -1.210 55.102 56.400 -0.147 0.000 0.843 2 E CB 2.501 32.172 29.700 -0.048 0.000 1.062 2 E HN 0.283 8.521 8.360 -0.020 0.110 0.401 3 Y N 2.759 123.139 120.300 0.132 0.000 2.331 3 Y HA 0.841 5.810 4.550 0.235 -0.278 0.338 3 Y C 0.313 176.371 175.900 0.262 0.000 0.976 3 Y CA -3.134 55.127 58.100 0.269 0.000 1.137 3 Y CB 0.916 39.572 38.460 0.326 0.000 1.172 3 Y HN 0.300 8.481 8.280 -0.165 0.000 0.478 4 E N 2.676 123.001 120.200 0.209 0.000 2.312 4 E HA 0.434 4.697 4.350 -0.145 0.000 0.267 4 E C -1.445 174.821 176.600 -0.557 0.000 0.894 4 E CA -1.509 54.803 56.400 -0.147 0.000 0.773 4 E CB 4.408 34.070 29.700 -0.063 0.000 1.241 4 E HN -0.038 8.479 8.360 0.262 0.000 0.432 5 E N 1.380 121.178 120.200 -0.671 0.000 2.214 5 E HA 0.656 4.821 4.350 -0.679 -0.223 0.274 5 E C -0.928 175.520 176.600 -0.254 0.000 0.977 5 E CA -1.362 54.669 56.400 -0.616 0.000 0.827 5 E CB 2.247 31.587 29.700 -0.601 0.000 1.130 5 E HN 0.300 8.375 8.360 -0.475 0.000 0.394 6 I N 3.303 123.782 120.570 -0.152 0.000 2.476 6 I HA 0.357 4.478 4.170 -0.081 0.000 0.281 6 I C -1.164 174.944 176.117 -0.014 0.000 1.040 6 I CA -1.374 59.879 61.300 -0.077 0.000 1.094 6 I CB 2.777 40.724 38.000 -0.087 0.000 1.219 6 I HN 0.882 8.962 8.210 -0.136 0.048 0.450 7 T N 11.334 125.882 114.554 -0.009 0.000 2.752 7 T HA 0.077 4.616 4.350 0.033 -0.169 0.295 7 T C -0.925 173.798 174.700 0.038 0.000 0.923 7 T CA -0.241 61.871 62.100 0.019 0.000 1.112 7 T CB -0.717 68.157 68.868 0.010 0.000 0.884 7 T HN 0.326 8.550 8.240 -0.026 0.000 0.525 8 L N 7.307 128.569 121.223 0.066 0.000 2.381 8 L HA 0.343 4.722 4.340 0.066 0.000 0.274 8 L C -2.051 174.855 176.870 0.061 0.000 0.988 8 L CA -1.515 53.374 54.840 0.082 0.000 0.824 8 L CB 4.200 46.353 42.059 0.156 0.000 1.263 8 L HN 0.827 8.975 8.230 0.073 0.126 0.410 9 E N 5.123 125.350 120.200 0.044 0.000 2.003 9 E HA 0.019 4.508 4.350 0.027 -0.123 0.279 9 E C -0.801 175.812 176.600 0.022 0.000 1.132 9 E CA -0.682 55.736 56.400 0.029 0.000 0.888 9 E CB -0.955 28.758 29.700 0.022 0.000 1.056 9 E HN 0.568 8.955 8.360 0.044 0.000 0.399 10 R N 7.266 127.774 120.500 0.014 0.000 2.816 10 R HA -0.374 4.007 4.340 -0.011 -0.048 0.344 10 R C 0.571 176.868 176.300 -0.006 0.000 1.065 10 R CA 0.800 56.897 56.100 -0.005 0.000 0.995 10 R CB -1.120 29.171 30.300 -0.015 0.000 0.984 10 R HN 0.692 8.803 8.270 0.017 0.169 0.435 11 G N 4.621 113.418 108.800 -0.004 0.000 2.583 11 G HA2 -0.035 3.925 3.960 -0.000 0.000 0.275 11 G HA3 -0.035 3.924 3.960 -0.001 0.000 0.275 11 G C -0.624 174.270 174.900 -0.010 0.000 1.342 11 G CA -0.572 44.526 45.100 -0.003 0.000 1.030 11 G HN -0.120 8.169 8.290 -0.001 0.000 0.520 12 N N -1.329 117.366 118.700 -0.008 0.000 2.104 12 N HA -0.261 4.472 4.740 -0.011 0.000 0.190 12 N C 1.540 177.040 175.510 -0.016 0.000 1.024 12 N CA 2.832 55.875 53.050 -0.011 0.000 0.853 12 N CB 0.010 38.492 38.487 -0.008 0.000 1.008 12 N HN 0.307 8.684 8.380 -0.005 0.000 0.424 13 S N -2.340 113.350 115.700 -0.017 0.000 2.436 13 S HA 0.023 4.479 4.470 -0.023 0.000 0.228 13 S C -0.678 173.900 174.600 -0.037 0.000 1.014 13 S CA 1.550 59.736 58.200 -0.023 0.000 0.950 13 S CB 0.531 63.720 63.200 -0.019 0.000 0.784 13 S HN -0.082 8.221 8.310 -0.013 0.000 0.504 14 G N -3.312 105.465 108.800 -0.038 0.000 2.278 14 G HA2 -0.140 3.787 3.960 -0.055 0.000 0.265 14 G HA3 -0.140 3.773 3.960 -0.079 0.000 0.265 14 G C -0.962 173.901 174.900 -0.061 0.000 1.329 14 G CA -0.713 44.351 45.100 -0.060 0.000 1.017 14 G HN -0.761 7.375 8.290 -0.027 0.138 0.472 15 L N 2.564 123.720 121.223 -0.113 0.000 2.005 15 L HA -0.105 4.216 4.340 -0.031 0.000 0.207 15 L C 1.058 177.907 176.870 -0.035 0.000 1.072 15 L CA 2.746 57.526 54.840 -0.101 0.000 0.744 15 L CB 0.444 42.349 42.059 -0.257 0.000 0.895 15 L HN 0.382 8.519 8.230 -0.156 0.000 0.433 16 G N -7.002 101.741 108.800 -0.094 0.000 2.157 16 G HA2 -0.263 3.697 3.960 0.001 0.000 0.118 16 G HA3 -0.263 3.818 3.960 0.085 -0.071 0.118 16 G C -1.401 173.586 174.900 0.146 0.000 1.032 16 G CA -0.429 44.689 45.100 0.030 0.000 0.697 16 G HN -0.285 7.879 8.290 -0.210 0.000 0.495 17 F N -4.035 115.909 119.950 -0.011 0.000 2.654 17 F HA 0.474 5.089 4.527 -0.019 -0.100 0.314 17 F C -2.926 172.859 175.800 -0.025 0.000 1.116 17 F CA -1.899 56.092 58.000 -0.016 0.000 1.017 17 F CB 2.351 41.345 39.000 -0.010 0.000 1.285 17 F HN -0.796 7.290 8.300 -0.355 0.000 0.448 18 S N 2.460 118.235 115.700 0.125 0.000 2.480 18 S HA 0.451 4.884 4.470 -0.062 0.000 0.286 18 S C -1.556 173.093 174.600 0.082 0.000 1.180 18 S CA -1.433 56.782 58.200 0.025 0.000 1.075 18 S CB 1.655 64.843 63.200 -0.021 0.000 0.996 18 S HN 0.792 9.094 8.310 0.153 0.100 0.487 19 I N 0.210 120.807 120.570 0.045 0.000 2.603 19 I HA 0.311 4.460 4.170 -0.034 0.000 0.300 19 I C -1.986 174.072 176.117 -0.098 0.000 1.017 19 I CA -2.992 58.317 61.300 0.014 0.000 1.098 19 I CB 2.575 40.663 38.000 0.145 0.000 1.279 19 I HN 0.125 8.340 8.210 0.008 0.000 0.437 20 A N 1.206 123.841 122.820 -0.308 0.000 2.398 20 A HA 0.427 4.664 4.320 -0.139 0.000 0.301 20 A C -1.725 175.713 177.584 -0.243 0.000 1.041 20 A CA -0.889 50.926 52.037 -0.370 0.000 0.711 20 A CB 2.843 21.391 19.000 -0.753 0.000 1.240 20 A HN 0.842 8.643 8.150 -0.402 0.108 0.420 21 G N 0.085 108.937 108.800 0.087 0.000 3.272 21 G HA2 -0.238 4.105 3.960 0.421 0.000 0.219 21 G HA3 -0.238 4.235 3.960 0.599 -0.153 0.219 21 G C -1.210 173.857 174.900 0.278 0.000 0.952 21 G CA 0.233 45.544 45.100 0.351 0.000 0.833 21 G HN -0.132 8.206 8.290 0.080 0.000 0.608 22 G N 0.088 109.021 108.800 0.223 0.000 2.744 22 G HA2 -0.158 4.069 3.960 0.145 0.000 0.257 22 G HA3 -0.158 3.933 3.960 0.182 -0.022 0.257 22 G C 1.094 176.082 174.900 0.147 0.000 1.244 22 G CA 0.375 45.581 45.100 0.177 0.000 0.916 22 G HN -0.538 7.891 8.290 0.230 0.000 0.564 23 T N -3.249 111.365 114.554 0.101 0.000 2.881 23 T HA -0.254 4.139 4.350 0.072 0.000 0.270 23 T C 0.655 175.407 174.700 0.087 0.000 1.068 23 T CA 2.910 65.056 62.100 0.076 0.000 1.131 23 T CB 0.155 69.049 68.868 0.044 0.000 0.871 23 T HN 0.043 8.262 8.240 0.081 0.069 0.479 24 D N -1.244 119.232 120.400 0.127 0.000 2.240 24 D HA -0.099 4.597 4.640 0.093 0.000 0.206 24 D C -0.332 176.049 176.300 0.134 0.000 0.963 24 D CA 1.029 55.116 54.000 0.145 0.000 0.863 24 D CB 0.611 41.528 40.800 0.194 0.000 0.973 24 D HN -0.067 8.446 8.370 0.146 -0.056 0.501 25 N N -1.957 116.824 118.700 0.135 0.000 2.776 25 N HA 0.393 5.107 4.740 -0.044 0.000 0.245 25 N C -2.345 173.189 175.510 0.040 0.000 1.121 25 N CA -3.051 49.972 53.050 -0.044 0.000 0.852 25 N CB 1.284 39.469 38.487 -0.502 0.000 1.142 25 N HN 0.071 8.583 8.380 0.220 0.000 0.514 26 P HA 0.143 4.794 4.420 0.166 -0.131 0.244 26 P C -0.281 177.106 177.300 0.145 0.000 1.723 26 P CA -0.107 63.065 63.100 0.120 0.000 1.110 26 P CB -1.695 30.053 31.700 0.080 0.000 1.972 27 H N 2.478 121.583 119.070 0.058 0.000 2.426 27 H HA -0.311 4.204 4.556 -0.069 0.000 0.298 27 H C -0.194 175.256 175.328 0.203 0.000 1.107 27 H CA 2.363 58.393 56.048 -0.030 0.000 1.298 27 H CB 0.259 29.805 29.762 -0.360 0.000 1.377 27 H HN 0.209 8.657 8.280 0.239 -0.025 0.519 28 I N -2.839 117.952 120.570 0.369 0.000 3.191 28 I HA -0.109 4.261 4.170 0.333 0.000 0.210 28 I C 1.104 177.265 176.117 0.073 0.000 1.343 28 I CA 0.066 61.537 61.300 0.285 0.000 0.679 28 I CB 1.152 39.210 38.000 0.095 0.000 1.798 28 I HN -0.430 8.061 8.210 0.516 0.029 0.943 29 G N -1.026 107.785 108.800 0.019 0.000 2.433 29 G HA2 -0.181 3.781 3.960 0.003 0.000 0.216 29 G HA3 -0.181 3.775 3.960 -0.007 0.000 0.216 29 G C -0.587 174.324 174.900 0.019 0.000 1.186 29 G CA 1.366 46.469 45.100 0.006 0.000 0.779 29 G HN 0.038 8.321 8.290 -0.012 0.000 0.543 30 D N -2.082 118.333 120.400 0.025 0.000 3.816 30 D HA 0.083 4.747 4.640 0.041 0.000 0.228 30 D C -2.337 173.981 176.300 0.030 0.000 1.508 30 D CA 0.249 54.267 54.000 0.030 0.000 1.093 30 D CB 0.146 40.957 40.800 0.017 0.000 1.326 30 D HN -0.421 7.960 8.370 0.019 0.000 0.787 31 D N -0.827 119.601 120.400 0.048 0.000 2.583 31 D HA 0.391 5.051 4.640 0.033 0.000 0.248 31 D C -1.663 174.682 176.300 0.075 0.000 1.209 31 D CA -1.972 52.053 54.000 0.042 0.000 0.848 31 D CB 2.876 43.684 40.800 0.012 0.000 1.431 31 D HN -0.520 7.893 8.370 0.072 0.000 0.436 32 P HA 0.061 4.719 4.420 0.097 -0.179 0.249 32 P C -0.931 176.428 177.300 0.099 0.000 1.241 32 P CA 0.323 63.470 63.100 0.078 0.000 0.781 32 P CB 0.300 32.027 31.700 0.045 0.000 1.088 33 S N 0.325 116.080 115.700 0.092 0.000 2.507 33 S HA -0.184 4.321 4.470 0.060 0.000 0.299 33 S C -0.831 173.935 174.600 0.276 0.000 1.214 33 S CA 1.450 59.703 58.200 0.087 0.000 1.137 33 S CB -0.295 62.871 63.200 -0.057 0.000 1.009 33 S HN -0.151 8.102 8.310 0.067 0.098 0.512 34 I N 5.619 126.338 120.570 0.248 0.000 2.379 34 I HA -0.164 4.118 4.170 0.361 0.104 0.290 34 I C -1.469 174.918 176.117 0.450 0.000 1.063 34 I CA 0.140 61.633 61.300 0.321 0.000 1.351 34 I CB -0.973 37.132 38.000 0.175 0.000 1.410 34 I HN 0.014 8.314 8.210 0.149 0.000 0.505 35 F N 3.165 123.196 119.950 0.135 0.000 2.601 35 F HA 0.709 5.442 4.527 0.106 -0.142 0.309 35 F C -1.290 174.570 175.800 0.100 0.000 1.089 35 F CA -3.925 54.156 58.000 0.134 0.000 0.940 35 F CB 2.668 41.766 39.000 0.163 0.000 1.273 35 F HN 0.008 8.499 8.300 0.506 0.113 0.450 36 I N -0.689 119.955 120.570 0.123 0.000 2.938 36 I HA -0.194 3.978 4.170 0.004 0.000 0.285 36 I C 0.141 176.167 176.117 -0.153 0.000 1.182 36 I CA 1.234 62.534 61.300 -0.001 0.000 1.388 36 I CB -0.175 37.842 38.000 0.028 0.000 1.390 36 I HN 0.705 8.925 8.210 0.212 0.118 0.600 37 T N 0.486 114.928 114.554 -0.188 0.000 2.989 37 T HA 0.078 4.306 4.350 -0.203 0.000 0.250 37 T C -0.277 174.380 174.700 -0.072 0.000 0.981 37 T CA -0.065 61.897 62.100 -0.230 0.000 0.980 37 T CB 1.497 70.109 68.868 -0.426 0.000 1.133 37 T HN 0.694 8.874 8.240 -0.099 0.000 0.489 38 K N 1.127 121.515 120.400 -0.019 0.000 2.600 38 K HA 0.170 4.500 4.320 0.016 0.000 0.262 38 K C -2.683 173.961 176.600 0.075 0.000 0.935 38 K CA -0.103 56.195 56.287 0.017 0.000 0.866 38 K CB 3.337 35.837 32.500 -0.001 0.000 1.354 38 K HN -0.312 7.938 8.250 -0.000 0.000 0.419 39 I N 4.734 125.351 120.570 0.077 0.000 2.353 39 I HA 0.163 4.470 4.170 0.228 0.000 0.293 39 I C -0.427 175.739 176.117 0.081 0.000 0.992 39 I CA -1.593 59.785 61.300 0.129 0.000 1.268 39 I CB 0.972 39.028 38.000 0.094 0.000 1.387 39 I HN 0.211 8.448 8.210 0.045 0.000 0.478 40 I N 4.002 124.621 120.570 0.082 0.000 2.379 40 I HA 0.419 4.609 4.170 0.033 0.000 0.290 40 I C -1.747 174.394 176.117 0.040 0.000 1.063 40 I CA -3.443 57.884 61.300 0.044 0.000 1.351 40 I CB -0.934 37.080 38.000 0.025 0.000 1.410 40 I HN 0.041 8.218 8.210 0.112 0.101 0.505 41 P HA -0.126 4.310 4.420 0.026 0.000 0.264 41 P C 0.054 177.366 177.300 0.019 0.000 1.193 41 P CA 0.930 64.044 63.100 0.023 0.000 0.763 41 P CB 0.148 31.858 31.700 0.016 0.000 0.810 42 G N 2.674 111.486 108.800 0.020 0.000 2.194 42 G HA2 -0.248 3.720 3.960 0.014 0.000 0.236 42 G HA3 -0.248 3.719 3.960 0.012 0.000 0.236 42 G C -0.521 174.390 174.900 0.018 0.000 0.987 42 G CA -0.378 44.731 45.100 0.016 0.000 0.635 42 G HN 0.300 8.604 8.290 0.022 0.000 0.520 43 G N -0.782 108.034 108.800 0.027 0.000 2.531 43 G HA2 0.222 4.192 3.960 0.018 0.000 0.313 43 G HA3 0.222 4.201 3.960 0.033 0.000 0.313 43 G C -0.403 174.522 174.900 0.041 0.000 1.238 43 G CA -1.837 43.280 45.100 0.029 0.000 0.994 43 G HN -0.678 7.563 8.290 0.033 0.068 0.493 44 A N 0.253 123.099 122.820 0.043 0.000 1.940 44 A HA -0.247 4.096 4.320 0.039 0.000 0.219 44 A C 2.072 179.706 177.584 0.083 0.000 1.176 44 A CA 3.070 55.139 52.037 0.053 0.000 0.631 44 A CB -0.136 18.893 19.000 0.049 0.000 0.814 44 A HN 0.230 8.399 8.150 0.031 0.000 0.446 45 A N -2.179 120.723 122.820 0.137 0.000 1.855 45 A HA -0.257 4.156 4.320 0.154 0.000 0.215 45 A C 1.632 179.268 177.584 0.086 0.000 1.191 45 A CA 2.962 55.103 52.037 0.174 0.000 0.613 45 A CB -0.883 18.349 19.000 0.387 0.000 0.829 45 A HN -0.005 8.214 8.150 0.138 0.013 0.442 46 A N -3.342 119.525 122.820 0.078 0.000 1.969 46 A HA -0.342 3.999 4.320 0.036 0.000 0.218 46 A C 1.852 179.454 177.584 0.030 0.000 1.169 46 A CA 2.222 54.285 52.037 0.045 0.000 0.635 46 A CB -0.564 18.461 19.000 0.042 0.000 0.810 46 A HN 0.196 8.403 8.150 0.094 0.000 0.445 47 Q N -2.654 117.165 119.800 0.032 0.000 2.123 47 Q HA -0.257 4.094 4.340 0.018 0.000 0.199 47 Q C 1.992 178.004 176.000 0.019 0.000 0.966 47 Q CA 2.070 57.887 55.803 0.022 0.000 0.845 47 Q CB 0.214 28.965 28.738 0.022 0.000 0.907 47 Q HN 0.038 8.211 8.270 0.042 0.123 0.439 48 D N -1.710 118.705 120.400 0.024 0.000 2.077 48 D HA -0.129 4.519 4.640 0.013 0.000 0.196 48 D C 1.179 177.482 176.300 0.005 0.000 0.986 48 D CA 1.714 55.723 54.000 0.016 0.000 0.829 48 D CB 0.831 41.645 40.800 0.023 0.000 0.983 48 D HN -0.395 7.996 8.370 0.035 0.000 0.453 49 G N -2.396 106.405 108.800 0.002 0.000 2.204 49 G HA2 -0.314 3.639 3.960 -0.011 0.000 0.244 49 G HA3 -0.314 3.642 3.960 -0.006 0.000 0.244 49 G C -0.203 174.683 174.900 -0.023 0.000 1.062 49 G CA 0.516 45.610 45.100 -0.010 0.000 0.798 49 G HN 0.037 8.332 8.290 0.009 0.000 0.496 50 R N -2.482 117.998 120.500 -0.034 0.000 2.221 50 R HA 0.032 4.348 4.340 -0.041 0.000 0.195 50 R C -0.329 175.923 176.300 -0.080 0.000 0.956 50 R CA 0.426 56.497 56.100 -0.048 0.000 1.064 50 R CB 1.085 31.360 30.300 -0.043 0.000 1.049 50 R HN 0.078 8.331 8.270 -0.028 0.000 0.534 51 L N -0.754 120.399 121.223 -0.116 0.000 2.375 51 L HA 0.078 4.316 4.340 -0.169 0.000 0.268 51 L C -1.798 174.975 176.870 -0.162 0.000 1.058 51 L CA -0.443 54.279 54.840 -0.197 0.000 0.803 51 L CB 1.942 43.759 42.059 -0.404 0.000 1.212 51 L HN -0.327 7.844 8.230 -0.098 0.000 0.451 52 R N 2.209 122.617 120.500 -0.153 0.000 2.744 52 R HA 0.300 4.594 4.340 -0.077 0.000 0.279 52 R C -1.211 175.039 176.300 -0.083 0.000 0.977 52 R CA -1.265 54.781 56.100 -0.089 0.000 0.906 52 R CB 3.054 33.329 30.300 -0.042 0.000 1.197 52 R HN 0.054 8.223 8.270 -0.168 0.000 0.463 53 V N 3.529 123.419 119.914 -0.040 0.000 2.999 53 V HA -0.238 3.865 4.120 -0.028 0.000 0.307 53 V C -0.084 176.042 176.094 0.054 0.000 1.084 53 V CA 1.177 63.474 62.300 -0.005 0.000 1.155 53 V CB 0.520 32.350 31.823 0.013 0.000 0.975 53 V HN 0.370 8.542 8.190 -0.030 0.000 0.490 54 N N -2.489 116.275 118.700 0.107 0.000 2.965 54 N HA -0.428 4.710 4.740 0.359 -0.183 0.232 54 N C -1.185 174.500 175.510 0.292 0.000 0.913 54 N CA 1.735 54.943 53.050 0.263 0.000 0.981 54 N CB 0.014 38.640 38.487 0.232 0.000 1.077 54 N HN 0.523 8.794 8.380 0.061 0.146 0.589 55 D N -0.779 119.719 120.400 0.163 0.000 2.383 55 D HA 0.121 4.989 4.640 0.140 -0.144 0.252 55 D C -0.493 175.937 176.300 0.216 0.000 1.166 55 D CA 1.375 55.459 54.000 0.139 0.000 0.879 55 D CB 1.068 41.888 40.800 0.035 0.000 1.164 55 D HN -0.817 7.525 8.370 0.088 0.081 0.462 56 S N 5.804 121.629 115.700 0.209 0.000 2.416 56 S HA 0.186 4.940 4.470 0.359 -0.069 0.302 56 S C 0.367 175.062 174.600 0.157 0.000 1.120 56 S CA -0.702 57.629 58.200 0.218 0.000 1.067 56 S CB 0.226 63.478 63.200 0.086 0.000 1.057 56 S HN 0.006 8.414 8.310 0.162 0.000 0.518 57 I N 8.655 129.330 120.570 0.175 0.000 2.919 57 I HA -0.404 4.069 4.170 0.160 -0.207 0.303 57 I C -0.777 175.401 176.117 0.102 0.000 1.221 57 I CA 2.149 63.539 61.300 0.151 0.000 1.444 57 I CB 0.007 38.104 38.000 0.162 0.000 1.331 57 I HN -0.014 8.268 8.210 0.219 0.059 0.572 58 L N 3.811 125.113 121.223 0.131 0.000 2.519 58 L HA 0.150 4.488 4.340 -0.003 0.000 0.194 58 L C -0.727 176.250 176.870 0.178 0.000 1.072 58 L CA 0.503 55.395 54.840 0.087 0.000 0.845 58 L CB 2.306 44.360 42.059 -0.008 0.000 1.138 58 L HN 0.766 8.987 8.230 0.208 0.134 0.487 59 F N -4.439 115.552 119.950 0.068 0.000 2.626 59 F HA 0.862 5.637 4.527 0.028 -0.231 0.311 59 F C -1.527 174.343 175.800 0.118 0.000 1.088 59 F CA -1.307 56.734 58.000 0.067 0.000 0.949 59 F CB 5.180 44.204 39.000 0.040 0.000 1.322 59 F HN -0.805 7.742 8.300 0.412 0.000 0.461 60 V N 1.956 121.999 119.914 0.215 0.000 2.380 60 V HA 0.174 4.413 4.120 0.197 0.000 0.272 60 V C -1.065 175.132 176.094 0.172 0.000 1.011 60 V CA -0.232 62.168 62.300 0.166 0.000 0.826 60 V CB 0.918 32.786 31.823 0.074 0.000 1.040 60 V HN 0.500 8.657 8.190 0.121 0.106 0.441 61 N N 6.662 125.481 118.700 0.198 0.000 2.858 61 N HA -0.390 4.434 4.740 0.141 0.000 0.221 61 N C -0.581 175.050 175.510 0.202 0.000 0.175 61 N CA 3.251 56.397 53.050 0.159 0.000 4.001 61 N CB -0.566 37.983 38.487 0.103 0.000 0.946 61 N HN 0.201 8.711 8.380 0.217 0.000 0.234 62 E N -0.038 120.295 120.200 0.223 0.000 3.313 62 E HA 0.153 4.727 4.350 0.373 0.000 0.164 62 E C -1.836 174.918 176.600 0.258 0.000 0.947 62 E CA -0.270 56.296 56.400 0.277 0.000 1.390 62 E CB 2.050 31.841 29.700 0.151 0.000 1.058 62 E HN 0.144 8.551 8.360 0.170 0.055 0.436 63 V N 0.650 120.646 119.914 0.137 0.000 2.604 63 V HA 0.095 4.125 4.120 -0.151 0.000 0.305 63 V C -2.036 173.521 176.094 -0.895 0.000 1.043 63 V CA -1.565 60.612 62.300 -0.206 0.000 0.888 63 V CB 2.879 34.630 31.823 -0.119 0.000 0.995 63 V HN -0.825 7.392 8.190 0.228 0.110 0.429 64 D N 5.404 125.180 120.400 -1.041 0.000 2.232 64 D HA 0.157 3.674 4.640 -2.118 -0.147 0.242 64 D C 0.079 176.063 176.300 -0.527 0.000 1.093 64 D CA -1.175 52.048 54.000 -1.294 0.000 0.845 64 D CB 0.823 41.109 40.800 -0.857 0.000 1.124 64 D HN 0.291 8.314 8.370 -0.578 0.000 0.467 65 V N -2.534 117.151 119.914 -0.383 0.000 3.039 65 V HA 0.273 4.300 4.120 -0.155 0.000 0.369 65 V C 0.397 176.430 176.094 -0.101 0.000 1.344 65 V CA -1.969 60.229 62.300 -0.170 0.000 1.270 65 V CB -1.053 30.718 31.823 -0.088 0.000 1.284 65 V HN -0.144 7.781 8.190 -0.443 0.000 0.518 66 R N 2.176 122.605 120.500 -0.118 0.000 2.081 66 R HA -0.223 4.090 4.340 -0.045 0.000 0.235 66 R C 0.582 176.863 176.300 -0.031 0.000 1.131 66 R CA 3.667 59.731 56.100 -0.059 0.000 0.960 66 R CB 0.364 30.635 30.300 -0.049 0.000 0.856 66 R HN -0.797 7.428 8.270 -0.179 -0.062 0.436 67 E N -3.893 116.284 120.200 -0.038 0.000 4.044 67 E HA 0.162 4.510 4.350 -0.003 0.000 0.216 67 E C -1.565 175.023 176.600 -0.020 0.000 1.104 67 E CA -0.733 55.657 56.400 -0.018 0.000 1.383 67 E CB 0.155 29.847 29.700 -0.015 0.000 1.195 67 E HN -0.039 8.285 8.360 -0.061 0.000 0.442 68 V N -2.969 116.931 119.914 -0.022 0.000 2.715 68 V HA 0.385 4.489 4.120 -0.025 0.000 0.310 68 V C -0.062 176.033 176.094 0.002 0.000 1.054 68 V CA -2.710 59.575 62.300 -0.025 0.000 0.928 68 V CB 2.335 34.126 31.823 -0.054 0.000 1.007 68 V HN -0.829 7.350 8.190 -0.019 0.000 0.437 69 T N 1.915 116.466 114.554 -0.005 0.000 2.795 69 T HA -0.109 4.470 4.350 0.063 -0.191 0.314 69 T C 1.441 176.146 174.700 0.009 0.000 1.069 69 T CA -0.061 62.050 62.100 0.018 0.000 1.071 69 T CB 1.384 70.246 68.868 -0.009 0.000 0.988 69 T HN 0.201 8.429 8.240 -0.021 0.000 0.543 70 H N 3.730 122.807 119.070 0.011 0.000 2.422 70 H HA -0.286 4.281 4.556 0.018 0.000 0.298 70 H C 1.810 177.130 175.328 -0.013 0.000 1.098 70 H CA 4.138 60.190 56.048 0.006 0.000 1.315 70 H CB -0.376 29.388 29.762 0.003 0.000 1.382 70 H HN 0.567 9.067 8.280 0.243 -0.074 0.523 71 S N 1.394 116.608 115.700 -0.810 0.000 2.406 71 S HA -0.276 3.819 4.470 -0.626 0.000 0.228 71 S C 1.248 175.692 174.600 -0.260 0.000 1.020 71 S CA 3.857 61.694 58.200 -0.605 0.000 0.965 71 S CB -0.261 62.636 63.200 -0.505 0.000 0.798 71 S HN -0.469 7.406 8.310 -0.688 0.022 0.488 72 A N 1.270 123.984 122.820 -0.177 0.000 1.930 72 A HA -0.164 4.093 4.320 -0.104 0.000 0.217 72 A C 1.698 179.230 177.584 -0.087 0.000 1.175 72 A CA 2.770 54.743 52.037 -0.107 0.000 0.627 72 A CB -0.910 18.043 19.000 -0.079 0.000 0.815 72 A HN -0.333 7.601 8.150 -0.179 0.109 0.443 73 A N -1.748 121.030 122.820 -0.069 0.000 1.873 73 A HA -0.355 3.946 4.320 -0.031 0.000 0.215 73 A C 1.758 179.316 177.584 -0.042 0.000 1.186 73 A CA 3.013 55.032 52.037 -0.030 0.000 0.616 73 A CB -0.521 18.493 19.000 0.023 0.000 0.823 73 A HN -0.127 7.967 8.150 -0.074 0.012 0.442 74 V N -0.864 119.005 119.914 -0.075 0.000 2.255 74 V HA -0.538 3.523 4.120 -0.098 0.000 0.247 74 V C 2.092 178.120 176.094 -0.108 0.000 1.051 74 V CA 4.616 66.856 62.300 -0.099 0.000 1.018 74 V CB -0.468 31.287 31.823 -0.113 0.000 0.641 74 V HN -0.194 7.937 8.190 -0.097 0.000 0.445 75 E N -0.480 119.657 120.200 -0.106 0.000 2.160 75 E HA -0.379 3.918 4.350 -0.088 0.000 0.195 75 E C 2.031 178.589 176.600 -0.070 0.000 0.991 75 E CA 3.183 59.530 56.400 -0.088 0.000 0.810 75 E CB -0.836 28.812 29.700 -0.086 0.000 0.742 75 E HN 0.413 8.579 8.360 -0.124 0.119 0.466 76 A N -0.371 122.412 122.820 -0.061 0.000 1.877 76 A HA -0.199 4.335 4.320 -0.037 -0.236 0.216 76 A C 1.239 178.804 177.584 -0.031 0.000 1.186 76 A CA 2.598 54.612 52.037 -0.039 0.000 0.620 76 A CB -0.493 18.489 19.000 -0.029 0.000 0.822 76 A HN -0.465 7.493 8.150 -0.066 0.152 0.443 77 L N -4.562 116.627 121.223 -0.056 0.000 2.083 77 L HA -0.288 4.033 4.340 -0.031 0.000 0.209 77 L C 3.047 179.860 176.870 -0.094 0.000 1.083 77 L CA 2.314 57.099 54.840 -0.092 0.000 0.752 77 L CB -0.535 41.374 42.059 -0.251 0.000 0.899 77 L HN -0.614 7.498 8.230 -0.066 0.078 0.433 78 K N -3.419 116.925 120.400 -0.093 0.000 2.228 78 K HA -0.101 4.170 4.320 -0.081 0.000 0.202 78 K C 1.405 177.977 176.600 -0.047 0.000 1.051 78 K CA 1.520 57.762 56.287 -0.076 0.000 0.960 78 K CB -0.505 31.949 32.500 -0.077 0.000 0.743 78 K HN -0.404 7.675 8.250 -0.097 0.113 0.458 79 E N -3.123 117.054 120.200 -0.039 0.000 2.444 79 E HA 0.062 4.399 4.350 -0.022 0.000 0.191 79 E C -0.312 176.284 176.600 -0.007 0.000 1.041 79 E CA -0.223 56.163 56.400 -0.023 0.000 0.883 79 E CB -0.684 29.001 29.700 -0.025 0.000 1.024 79 E HN -0.002 8.094 8.360 -0.045 0.237 0.470 80 A N -0.516 122.302 122.820 -0.003 0.000 2.327 80 A HA 0.026 4.363 4.320 0.028 0.000 0.228 80 A C -0.233 177.361 177.584 0.017 0.000 1.275 80 A CA -0.450 51.598 52.037 0.018 0.000 0.875 80 A CB 0.017 19.036 19.000 0.031 0.000 0.925 80 A HN -0.609 7.349 8.150 -0.017 0.182 0.493 81 G N -1.208 107.595 108.800 0.006 0.000 2.687 81 G HA2 -0.471 3.490 3.960 0.001 0.000 0.303 81 G HA3 -0.471 3.496 3.960 0.012 0.000 0.303 81 G C -0.239 174.664 174.900 0.004 0.000 1.209 81 G CA 1.586 46.689 45.100 0.006 0.000 0.968 81 G HN -0.048 8.133 8.290 -0.001 0.108 0.549 82 S N 1.225 116.931 115.700 0.010 0.000 3.420 82 S HA 0.164 4.636 4.470 0.004 0.000 0.173 82 S C -0.142 174.470 174.600 0.020 0.000 0.800 82 S CA 0.304 58.510 58.200 0.010 0.000 0.963 82 S CB 1.743 64.948 63.200 0.009 0.000 1.236 82 S HN -0.322 7.997 8.310 0.015 0.000 0.827 83 I N 4.019 124.603 120.570 0.023 0.000 2.311 83 I HA -0.026 4.378 4.170 0.034 -0.214 0.297 83 I C -1.205 174.935 176.117 0.037 0.000 1.131 83 I CA -0.647 60.671 61.300 0.030 0.000 1.289 83 I CB -0.082 37.932 38.000 0.024 0.000 1.446 83 I HN -0.088 8.134 8.210 0.019 0.000 0.524 84 V N 9.432 129.377 119.914 0.050 0.000 2.513 84 V HA 0.325 4.479 4.120 0.057 0.000 0.299 84 V C -1.606 174.532 176.094 0.074 0.000 1.035 84 V CA -2.651 59.687 62.300 0.063 0.000 0.889 84 V CB 3.439 35.304 31.823 0.070 0.000 0.988 84 V HN 0.904 9.035 8.190 0.054 0.092 0.440 85 R N 8.465 129.008 120.500 0.071 0.000 2.248 85 R HA -0.018 4.488 4.340 0.033 -0.146 0.337 85 R C -0.744 175.614 176.300 0.097 0.000 1.106 85 R CA -0.620 55.514 56.100 0.057 0.000 0.959 85 R CB -0.704 29.620 30.300 0.041 0.000 1.075 85 R HN 0.541 8.855 8.270 0.074 0.000 0.480 86 L N 4.340 125.617 121.223 0.091 0.000 2.312 86 L HA 0.215 4.799 4.340 0.204 -0.121 0.281 86 L C -0.835 176.090 176.870 0.091 0.000 1.070 86 L CA -0.869 54.059 54.840 0.147 0.000 0.805 86 L CB 1.287 43.465 42.059 0.198 0.000 1.174 86 L HN 0.723 8.882 8.230 0.068 0.112 0.434 87 Y N 3.883 124.257 120.300 0.123 0.000 2.361 87 Y HA 0.655 5.470 4.550 0.080 -0.217 0.332 87 Y C 0.032 175.980 175.900 0.079 0.000 1.101 87 Y CA -0.310 57.849 58.100 0.099 0.000 1.137 87 Y CB 2.669 41.199 38.460 0.118 0.000 1.207 87 Y HN 0.695 9.084 8.280 0.365 0.111 0.463 88 V N -3.367 116.701 119.914 0.257 0.000 3.181 88 V HA 0.559 4.849 4.120 0.172 -0.068 0.308 88 V C -1.754 174.488 176.094 0.247 0.000 1.214 88 V CA -2.864 59.547 62.300 0.184 0.000 1.053 88 V CB 4.568 36.440 31.823 0.080 0.000 1.069 88 V HN 0.789 9.113 8.190 0.222 0.000 0.441 89 M N -0.413 119.311 119.600 0.206 0.000 2.383 89 M HA 0.655 5.630 4.480 0.490 -0.200 0.325 89 M C -0.842 175.569 176.300 0.185 0.000 1.092 89 M CA -0.566 54.908 55.300 0.290 0.000 0.961 89 M CB 3.840 36.585 32.600 0.242 0.000 1.672 89 M HN -0.514 7.844 8.290 0.161 0.028 0.438 90 R N 1.353 121.953 120.500 0.166 0.000 2.539 90 R HA 0.396 4.786 4.340 0.082 0.000 0.295 90 R C -1.631 174.701 176.300 0.054 0.000 1.138 90 R CA -0.967 55.187 56.100 0.089 0.000 0.936 90 R CB 3.618 33.958 30.300 0.067 0.000 1.182 90 R HN 0.735 9.024 8.270 0.209 0.106 0.459 91 R N 0.000 120.523 120.500 0.038 0.000 2.786 91 R HA 0.000 4.343 4.340 0.004 0.000 0.208 91 R CA 0.000 56.108 56.100 0.013 0.000 0.921 91 R CB 0.000 30.303 30.300 0.005 0.000 0.687 91 R HN 0.000 8.294 8.270 0.040 0.000 0.535