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 1kvz_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQDWATFKKK HLTDTWDVDc DNLMPTSLFD cKDKNTFIYS LPGPVKALcR DATA SEQUENCE GVIFSADVLS NSEFYLAEcN VKPRKPcKYK LKKSSNRIcI RcEHELPVHF DATA SEQUENCE AGVGIcP 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 4.536 4.480 0.094 0.000 0.227 1 M C 0.000 176.348 176.300 0.080 0.000 1.140 1 M CA 0.000 55.375 55.300 0.125 0.000 0.988 1 M CB 0.000 32.718 32.600 0.196 0.000 1.302 2 Q N 0.454 120.273 119.800 0.032 0.000 2.241 2 Q HA 0.154 4.494 4.340 0.001 0.000 0.262 2 Q C -1.546 174.441 176.000 -0.021 0.000 1.014 2 Q CA -0.392 55.385 55.803 -0.044 0.000 0.885 2 Q CB 1.917 30.538 28.738 -0.194 0.000 1.311 2 Q HN 0.010 8.308 8.270 0.048 0.000 0.461 3 D N -0.460 119.957 120.400 0.027 0.000 2.727 3 D HA 0.253 4.950 4.640 0.095 0.000 0.264 3 D C -0.260 176.161 176.300 0.200 0.000 1.101 3 D CA -0.915 53.143 54.000 0.097 0.000 1.122 3 D CB 2.548 43.398 40.800 0.082 0.000 1.390 3 D HN -0.273 8.110 8.370 0.021 0.000 0.606 4 W N 0.549 121.856 121.300 0.011 0.000 2.402 4 W HA -0.254 4.430 4.660 0.040 0.000 0.286 4 W C 0.604 177.182 176.519 0.098 0.000 1.221 4 W CA 2.670 60.038 57.345 0.038 0.000 1.257 4 W CB 0.487 29.943 29.460 -0.007 0.000 1.120 4 W HN 0.321 8.694 8.180 0.322 0.000 0.551 5 A N -2.126 120.687 122.820 -0.013 0.000 1.969 5 A HA -0.239 3.935 4.320 -0.244 0.000 0.218 5 A C 1.296 178.794 177.584 -0.143 0.000 1.169 5 A CA 3.167 55.123 52.037 -0.134 0.000 0.635 5 A CB -1.411 17.566 19.000 -0.039 0.000 0.810 5 A HN 0.197 8.400 8.150 0.118 0.018 0.445 6 T N 1.195 115.711 114.554 -0.063 0.000 2.770 6 T HA -0.251 4.033 4.350 -0.109 0.000 0.263 6 T C 1.748 176.411 174.700 -0.060 0.000 1.039 6 T CA 4.226 66.286 62.100 -0.067 0.000 1.142 6 T CB -0.266 68.588 68.868 -0.023 0.000 0.868 6 T HN -0.377 7.749 8.240 -0.005 0.112 0.435 7 F N 2.521 122.385 119.950 -0.144 0.000 2.269 7 F HA -0.271 4.359 4.527 0.172 0.000 0.301 7 F C 1.446 177.062 175.800 -0.307 0.000 1.082 7 F CA 2.965 60.917 58.000 -0.080 0.000 1.360 7 F CB -0.014 38.971 39.000 -0.025 0.000 1.041 7 F HN -0.379 8.013 8.300 0.152 0.000 0.512 8 K N -0.149 120.038 120.400 -0.356 0.000 2.002 8 K HA -0.394 3.653 4.320 -0.455 0.000 0.209 8 K C 2.475 178.922 176.600 -0.255 0.000 1.048 8 K CA 3.749 59.782 56.287 -0.423 0.000 0.930 8 K CB -0.162 32.056 32.500 -0.471 0.000 0.714 8 K HN -0.050 7.840 8.250 -0.370 0.138 0.438 9 K N -3.375 116.898 120.400 -0.212 0.000 2.296 9 K HA -0.124 4.095 4.320 -0.168 0.000 0.200 9 K C 1.635 178.192 176.600 -0.072 0.000 1.048 9 K CA 2.364 58.558 56.287 -0.155 0.000 0.966 9 K CB 0.007 32.422 32.500 -0.141 0.000 0.754 9 K HN -0.687 7.435 8.250 -0.214 0.000 0.466 10 K N -1.955 118.336 120.400 -0.181 0.000 2.044 10 K HA -0.131 4.100 4.320 -0.149 0.000 0.204 10 K C 1.677 177.984 176.600 -0.489 0.000 1.045 10 K CA 2.954 59.059 56.287 -0.303 0.000 0.951 10 K CB 0.946 33.200 32.500 -0.409 0.000 0.738 10 K HN -0.086 7.895 8.250 -0.227 0.133 0.443 11 H N -5.260 113.508 119.070 -0.504 0.000 3.046 11 H HA 0.350 5.011 4.556 -0.230 -0.244 0.262 11 H C -0.290 174.943 175.328 -0.159 0.000 1.044 11 H CA 0.303 56.058 56.048 -0.489 0.000 1.209 11 H CB 2.479 31.527 29.762 -1.190 0.000 1.507 11 H HN -0.005 7.777 8.280 -0.622 0.125 0.507 12 L N -0.920 120.252 121.223 -0.084 0.000 2.307 12 L HA 0.194 4.584 4.340 0.084 0.000 0.282 12 L C -1.375 175.451 176.870 -0.073 0.000 1.051 12 L CA -0.430 54.409 54.840 -0.002 0.000 0.804 12 L CB 1.053 43.092 42.059 -0.035 0.000 1.197 12 L HN -0.709 7.302 8.230 -0.219 0.088 0.431 13 T N -1.653 112.881 114.554 -0.034 0.000 2.900 13 T HA 0.352 4.586 4.350 -0.194 0.000 0.303 13 T C -1.360 173.341 174.700 0.002 0.000 1.142 13 T CA -1.647 60.396 62.100 -0.095 0.000 1.007 13 T CB 2.616 71.412 68.868 -0.120 0.000 1.156 13 T HN -0.012 8.245 8.240 0.028 0.000 0.490 14 D N 1.342 121.742 120.400 -0.000 0.000 2.463 14 D HA 0.337 4.975 4.640 -0.004 0.000 0.224 14 D C -0.972 175.453 176.300 0.208 0.000 1.174 14 D CA -0.080 53.950 54.000 0.050 0.000 0.829 14 D CB 0.298 41.096 40.800 -0.002 0.000 0.993 14 D HN 0.301 8.637 8.370 -0.056 0.000 0.497 15 T N -0.574 114.150 114.554 0.284 0.000 2.957 15 T HA 0.147 4.678 4.350 0.301 0.000 0.336 15 T C -1.713 173.105 174.700 0.198 0.000 1.462 15 T CA -0.602 61.638 62.100 0.234 0.000 1.073 15 T CB 2.691 71.603 68.868 0.074 0.000 1.319 15 T HN -0.814 7.489 8.240 0.243 0.084 0.485 16 W N 3.227 124.380 121.300 -0.245 0.000 2.379 16 W HA -0.188 4.359 4.660 -0.189 0.000 0.307 16 W C -1.014 175.447 176.519 -0.096 0.000 1.200 16 W CA 0.920 58.113 57.345 -0.253 0.000 1.297 16 W CB 0.351 29.568 29.460 -0.405 0.000 1.140 16 W HN 0.275 8.449 8.180 -0.010 0.000 0.507 17 D N -1.369 118.986 120.400 -0.074 0.000 2.280 17 D HA 0.003 4.458 4.640 -0.308 0.000 0.243 17 D C -0.839 175.392 176.300 -0.115 0.000 1.129 17 D CA 0.295 54.179 54.000 -0.193 0.000 0.848 17 D CB 0.966 41.658 40.800 -0.181 0.000 1.107 17 D HN -0.442 7.940 8.370 0.019 0.000 0.471 18 V N 2.663 122.504 119.914 -0.122 0.000 2.994 18 V HA 0.100 4.129 4.120 -0.153 0.000 0.318 18 V C -0.460 175.560 176.094 -0.122 0.000 1.085 18 V CA -1.890 60.323 62.300 -0.145 0.000 0.998 18 V CB 3.120 34.813 31.823 -0.216 0.000 1.063 18 V HN 0.189 8.302 8.190 -0.128 0.000 0.447 19 D N 3.807 124.130 120.400 -0.128 0.000 2.456 19 D HA 0.194 4.784 4.640 -0.084 0.000 0.219 19 D C -0.427 175.807 176.300 -0.111 0.000 1.126 19 D CA 0.169 54.111 54.000 -0.097 0.000 0.890 19 D CB -0.543 40.210 40.800 -0.078 0.000 1.025 19 D HN 0.148 8.424 8.370 -0.156 0.000 0.511 20 c N 1.647 120.186 118.600 -0.102 0.000 2.518 20 c HA -0.069 4.339 4.570 -0.270 0.000 0.283 20 c C 0.833 174.926 174.090 0.004 0.000 1.351 20 c CA 1.908 58.155 56.329 -0.136 0.000 1.745 20 c CB 0.529 42.910 42.510 -0.216 0.000 2.107 20 c HN 0.314 8.494 8.230 -0.083 0.000 0.502 21 D N -0.804 119.607 120.400 0.017 0.000 2.350 21 D HA -0.221 4.433 4.640 0.023 0.000 0.216 21 D C 0.314 176.602 176.300 -0.019 0.000 0.968 21 D CA 2.706 56.711 54.000 0.008 0.000 0.894 21 D CB 0.091 40.887 40.800 -0.008 0.000 0.909 21 D HN 0.386 8.753 8.370 -0.005 0.000 0.520 22 N N -3.562 115.119 118.700 -0.031 0.000 2.414 22 N HA -0.029 4.702 4.740 -0.015 0.000 0.177 22 N C 0.176 175.680 175.510 -0.010 0.000 1.062 22 N CA 1.114 54.151 53.050 -0.022 0.000 0.890 22 N CB 0.380 38.852 38.487 -0.024 0.000 1.070 22 N HN -0.148 8.149 8.380 -0.043 0.057 0.454 23 L N -0.300 120.897 121.223 -0.043 0.000 2.298 23 L HA 0.168 4.572 4.340 0.107 0.000 0.209 23 L C 1.875 178.754 176.870 0.015 0.000 1.084 23 L CA 1.716 56.566 54.840 0.016 0.000 0.816 23 L CB 0.576 42.617 42.059 -0.029 0.000 0.967 23 L HN -0.609 7.477 8.230 -0.086 0.092 0.460 24 M N 1.575 121.086 119.600 -0.148 0.000 2.082 24 M HA -0.256 4.187 4.480 -0.062 0.000 0.258 24 M C -1.893 174.457 176.300 0.084 0.000 1.069 24 M CA 6.188 61.465 55.300 -0.038 0.000 1.102 24 M CB -1.780 30.787 32.600 -0.056 0.000 1.336 24 M HN 0.262 8.463 8.290 -0.149 0.000 0.404 25 P HA 0.145 4.582 4.420 0.028 0.000 0.249 25 P C 0.028 177.371 177.300 0.071 0.000 1.241 25 P CA -0.077 63.046 63.100 0.038 0.000 0.781 25 P CB -0.926 30.777 31.700 0.006 0.000 1.088 26 T N 1.393 116.021 114.554 0.123 0.000 2.771 26 T HA 0.067 4.462 4.350 0.075 0.000 0.290 26 T C 0.471 175.237 174.700 0.110 0.000 1.005 26 T CA -0.760 61.409 62.100 0.116 0.000 0.944 26 T CB 0.984 69.942 68.868 0.150 0.000 1.147 26 T HN -0.525 7.611 8.240 0.165 0.203 0.534 27 S N -0.432 115.312 115.700 0.073 0.000 2.496 27 S HA -0.038 4.461 4.470 0.048 0.000 0.224 27 S C 0.715 175.332 174.600 0.028 0.000 0.996 27 S CA 2.222 60.449 58.200 0.046 0.000 0.927 27 S CB -0.203 63.013 63.200 0.026 0.000 0.774 27 S HN 0.272 8.620 8.310 0.064 0.000 0.524 28 L N 0.416 121.653 121.223 0.024 0.000 2.162 28 L HA -0.115 4.164 4.340 -0.103 0.000 0.205 28 L C 0.652 177.402 176.870 -0.200 0.000 1.086 28 L CA 2.701 57.480 54.840 -0.101 0.000 0.778 28 L CB 0.325 42.300 42.059 -0.140 0.000 0.928 28 L HN -0.395 7.833 8.230 0.070 0.044 0.446 29 F N -4.023 115.949 119.950 0.037 0.000 2.374 29 F HA -0.116 4.443 4.527 0.053 0.000 0.291 29 F C -0.310 175.515 175.800 0.043 0.000 1.084 29 F CA 2.036 60.070 58.000 0.057 0.000 1.413 29 F CB 1.130 40.191 39.000 0.102 0.000 1.099 29 F HN -0.448 8.008 8.300 0.260 0.000 0.534 30 D N -1.387 119.136 120.400 0.206 0.000 2.811 30 D HA -0.397 4.377 4.640 0.088 -0.080 0.231 30 D C -0.751 175.607 176.300 0.098 0.000 1.157 30 D CA 1.524 55.591 54.000 0.111 0.000 0.716 30 D CB -1.447 39.394 40.800 0.069 0.000 1.077 30 D HN -0.220 8.176 8.370 0.217 0.104 0.428 31 c N -3.126 115.545 118.600 0.120 0.000 3.547 31 c HA -0.395 4.181 4.570 -0.039 -0.030 0.299 31 c C -0.748 173.367 174.090 0.041 0.000 1.148 31 c CA 0.673 57.014 56.329 0.020 0.000 2.364 31 c CB -2.470 40.022 42.510 -0.029 0.000 1.453 31 c HN 0.291 8.520 8.230 0.189 0.114 0.549 32 K N 1.752 122.241 120.400 0.149 0.000 2.155 32 K HA -0.007 4.383 4.320 0.116 0.000 0.237 32 K C 0.594 177.249 176.600 0.092 0.000 1.040 32 K CA 0.113 56.502 56.287 0.170 0.000 0.912 32 K CB 0.843 33.538 32.500 0.324 0.000 1.137 32 K HN -0.404 8.004 8.250 0.262 0.000 0.498 33 D N -1.905 118.556 120.400 0.102 0.000 2.162 33 D HA -0.202 4.443 4.640 0.007 0.000 0.205 33 D C -0.426 175.967 176.300 0.154 0.000 0.964 33 D CA 2.252 56.292 54.000 0.067 0.000 0.847 33 D CB 0.215 41.047 40.800 0.054 0.000 0.988 33 D HN 0.407 8.843 8.370 0.110 0.000 0.480 34 K N -3.763 116.749 120.400 0.186 0.000 2.607 34 K HA 0.654 5.372 4.320 0.342 -0.193 0.287 34 K C -2.233 174.344 176.600 -0.038 0.000 0.996 34 K CA -1.357 55.019 56.287 0.147 0.000 0.876 34 K CB 3.605 36.136 32.500 0.051 0.000 1.496 34 K HN -0.657 7.684 8.250 0.151 0.000 0.415 35 N N -0.333 118.188 118.700 -0.298 0.000 2.525 35 N HA 0.267 4.735 4.740 -0.453 0.000 0.270 35 N C -2.344 172.716 175.510 -0.749 0.000 1.321 35 N CA -0.414 52.301 53.050 -0.559 0.000 0.797 35 N CB 4.170 42.263 38.487 -0.656 0.000 1.529 35 N HN 0.384 8.449 8.380 -0.350 0.105 0.491 36 T N 4.503 118.501 114.554 -0.927 0.000 2.965 36 T HA 0.272 4.290 4.350 -0.554 0.000 0.306 36 T C -1.784 172.513 174.700 -0.671 0.000 0.991 36 T CA -0.461 61.226 62.100 -0.688 0.000 1.001 36 T CB 1.559 70.131 68.868 -0.493 0.000 0.984 36 T HN 0.311 7.909 8.240 -1.069 0.000 0.446 37 F N 6.275 126.132 119.950 -0.155 0.000 2.411 37 F HA 0.250 4.707 4.527 -0.166 -0.029 0.324 37 F C -1.357 174.487 175.800 0.073 0.000 1.086 37 F CA -1.709 56.242 58.000 -0.083 0.000 1.028 37 F CB 2.556 41.525 39.000 -0.052 0.000 1.284 37 F HN 0.541 8.482 8.300 -0.387 0.126 0.501 38 I N -2.002 118.773 120.570 0.342 0.000 2.647 38 I HA 0.405 4.984 4.170 0.379 -0.182 0.295 38 I C -2.041 174.261 176.117 0.309 0.000 1.078 38 I CA -2.821 58.671 61.300 0.319 0.000 1.048 38 I CB 4.387 42.537 38.000 0.250 0.000 1.239 38 I HN 0.220 8.623 8.210 0.322 0.000 0.421 39 Y N 9.981 130.419 120.300 0.230 0.000 2.676 39 Y HA 0.185 4.807 4.550 0.120 0.000 0.338 39 Y C -1.920 174.038 175.900 0.096 0.000 1.057 39 Y CA -1.081 57.117 58.100 0.163 0.000 1.314 39 Y CB -0.597 37.973 38.460 0.183 0.000 1.164 39 Y HN 0.095 8.691 8.280 0.527 0.000 0.509 40 S N 3.938 119.441 115.700 -0.329 0.000 2.643 40 S HA 0.115 4.334 4.470 -0.418 0.000 0.266 40 S C -2.065 172.389 174.600 -0.244 0.000 1.130 40 S CA -0.947 57.044 58.200 -0.348 0.000 0.817 40 S CB 1.889 64.840 63.200 -0.415 0.000 1.107 40 S HN -0.620 7.555 8.310 -0.224 0.000 0.471 41 L N 0.496 121.613 121.223 -0.176 0.000 2.399 41 L HA 0.412 4.704 4.340 -0.080 0.000 0.266 41 L C -0.635 176.233 176.870 -0.003 0.000 1.114 41 L CA -2.321 52.470 54.840 -0.081 0.000 0.804 41 L CB -0.031 41.992 42.059 -0.060 0.000 1.146 41 L HN 0.063 8.188 8.230 -0.174 0.000 0.451 42 P HA 0.051 4.660 4.420 0.316 0.000 0.236 42 P C 1.312 178.698 177.300 0.143 0.000 1.177 42 P CA 1.840 65.078 63.100 0.229 0.000 0.773 42 P CB 0.159 32.053 31.700 0.322 0.000 0.878 43 G N 0.389 109.228 108.800 0.064 0.000 2.434 43 G HA2 -0.161 3.811 3.960 0.021 0.000 0.214 43 G HA3 -0.161 3.808 3.960 0.015 0.000 0.214 43 G C -0.524 174.376 174.900 -0.000 0.000 1.202 43 G CA 1.833 46.947 45.100 0.023 0.000 0.788 43 G HN 0.414 8.684 8.290 0.048 0.049 0.539 44 P HA 0.036 4.459 4.420 0.004 0.000 0.222 44 P C 0.980 178.279 177.300 -0.002 0.000 1.153 44 P CA 1.708 64.810 63.100 0.004 0.000 0.798 44 P CB -0.192 31.519 31.700 0.018 0.000 0.796 45 V N -0.127 119.777 119.914 -0.018 0.000 2.283 45 V HA -0.376 3.723 4.120 -0.034 0.000 0.243 45 V C 2.326 178.396 176.094 -0.040 0.000 1.039 45 V CA 4.218 66.506 62.300 -0.020 0.000 1.016 45 V CB -0.172 31.662 31.823 0.019 0.000 0.650 45 V HN -0.521 7.642 8.190 -0.009 0.021 0.449 46 K N -0.734 119.626 120.400 -0.067 0.000 2.211 46 K HA -0.360 3.677 4.320 -0.471 0.000 0.203 46 K C 1.530 177.997 176.600 -0.221 0.000 1.050 46 K CA 2.715 58.822 56.287 -0.300 0.000 0.945 46 K CB -0.275 31.991 32.500 -0.391 0.000 0.732 46 K HN -0.195 7.948 8.250 0.028 0.123 0.451 47 A N -1.377 121.373 122.820 -0.116 0.000 1.978 47 A HA -0.260 3.998 4.320 -0.103 0.000 0.220 47 A C 2.391 179.922 177.584 -0.087 0.000 1.170 47 A CA 2.700 54.683 52.037 -0.089 0.000 0.636 47 A CB -0.655 18.320 19.000 -0.042 0.000 0.810 47 A HN -0.300 7.682 8.150 -0.075 0.123 0.448 48 L N -3.085 118.093 121.223 -0.075 0.000 2.083 48 L HA -0.252 4.066 4.340 -0.037 0.000 0.209 48 L C 0.821 177.626 176.870 -0.109 0.000 1.083 48 L CA 2.289 57.094 54.840 -0.059 0.000 0.752 48 L CB -0.187 41.861 42.059 -0.017 0.000 0.899 48 L HN -0.674 7.383 8.230 -0.068 0.133 0.433 49 c N -4.073 114.423 118.600 -0.173 0.000 2.539 49 c HA -0.013 4.442 4.570 -0.193 0.000 0.268 49 c C -0.021 173.945 174.090 -0.206 0.000 1.395 49 c CA -0.793 55.404 56.329 -0.219 0.000 1.757 49 c CB -0.704 41.612 42.510 -0.322 0.000 1.851 49 c HN -0.559 7.436 8.230 -0.197 0.117 0.545 50 R N 1.675 122.071 120.500 -0.173 0.000 2.637 50 R HA -0.274 4.191 4.340 -0.159 -0.220 0.331 50 R C 0.363 176.586 176.300 -0.129 0.000 1.166 50 R CA 1.790 57.804 56.100 -0.144 0.000 0.993 50 R CB -1.453 28.781 30.300 -0.109 0.000 1.012 50 R HN -0.562 7.410 8.270 -0.161 0.202 0.461 51 G N 3.256 111.967 108.800 -0.149 0.000 3.211 51 G HA2 -0.130 3.758 3.960 -0.120 0.000 0.202 51 G HA3 -0.130 3.753 3.960 -0.128 0.000 0.202 51 G C -0.808 173.963 174.900 -0.216 0.000 1.035 51 G CA -0.496 44.517 45.100 -0.146 0.000 0.846 51 G HN -0.033 8.268 8.290 -0.166 -0.112 0.464 52 V N 2.593 122.347 119.914 -0.267 0.000 2.655 52 V HA -0.177 3.616 4.120 -0.545 0.000 0.300 52 V C -0.008 175.828 176.094 -0.430 0.000 1.044 52 V CA 1.201 63.249 62.300 -0.420 0.000 1.095 52 V CB 0.430 32.033 31.823 -0.368 0.000 0.952 52 V HN 0.129 8.071 8.190 -0.232 0.109 0.485 53 I N 0.603 120.797 120.570 -0.627 0.000 4.197 53 I HA 0.038 3.998 4.170 -0.349 0.000 0.307 53 I C -0.157 175.681 176.117 -0.465 0.000 1.236 53 I CA -0.387 60.644 61.300 -0.448 0.000 1.321 53 I CB 0.856 38.693 38.000 -0.272 0.000 1.309 53 I HN 0.189 7.791 8.210 -1.014 0.000 0.450 54 F N -2.433 117.408 119.950 -0.182 0.000 2.518 54 F HA 0.317 4.715 4.527 -0.215 0.000 0.338 54 F C -0.889 174.845 175.800 -0.110 0.000 1.065 54 F CA -2.843 55.061 58.000 -0.159 0.000 1.012 54 F CB 0.446 39.383 39.000 -0.105 0.000 1.297 54 F HN -0.678 6.654 8.300 -1.613 0.000 0.489 55 S N 1.723 117.575 115.700 0.254 0.000 2.516 55 S HA -0.044 4.647 4.470 0.071 -0.178 0.282 55 S C -0.750 173.999 174.600 0.247 0.000 1.286 55 S CA 1.318 59.615 58.200 0.162 0.000 1.066 55 S CB -0.052 63.224 63.200 0.127 0.000 0.884 55 S HN 0.130 8.592 8.310 0.253 0.000 0.491 56 A N 6.639 129.535 122.820 0.127 0.000 2.594 56 A HA 0.190 4.600 4.320 0.150 0.000 0.295 56 A C -2.787 174.821 177.584 0.040 0.000 1.071 56 A CA -0.600 51.513 52.037 0.126 0.000 0.685 56 A CB 3.509 22.604 19.000 0.159 0.000 1.285 56 A HN 0.248 8.502 8.150 0.050 -0.074 0.405 57 D N 2.541 122.959 120.400 0.031 0.000 2.274 57 D HA 0.631 5.473 4.640 -0.013 -0.210 0.239 57 D C -0.607 175.683 176.300 -0.016 0.000 1.104 57 D CA 0.020 54.018 54.000 -0.004 0.000 0.840 57 D CB 1.614 42.409 40.800 -0.009 0.000 1.100 57 D HN 0.094 8.492 8.370 0.046 0.000 0.477 58 V N 4.575 124.468 119.914 -0.035 0.000 2.823 58 V HA 0.312 4.419 4.120 -0.021 0.000 0.312 58 V C -1.805 174.272 176.094 -0.029 0.000 1.072 58 V CA -1.917 60.364 62.300 -0.031 0.000 0.937 58 V CB 4.112 35.909 31.823 -0.043 0.000 1.013 58 V HN 0.932 9.095 8.190 -0.045 0.000 0.430 59 L N 3.489 124.705 121.223 -0.012 0.000 2.313 59 L HA 0.502 5.082 4.340 -0.004 -0.242 0.283 59 L C 0.017 176.912 176.870 0.042 0.000 1.013 59 L CA -1.617 53.225 54.840 0.005 0.000 0.816 59 L CB 3.116 45.172 42.059 -0.004 0.000 1.236 59 L HN 0.239 8.464 8.230 -0.009 0.000 0.419 60 S N 4.737 120.497 115.700 0.100 0.000 2.558 60 S HA -0.145 4.423 4.470 0.164 0.000 0.293 60 S C 0.235 174.884 174.600 0.083 0.000 1.292 60 S CA 0.406 58.708 58.200 0.170 0.000 1.063 60 S CB 0.887 64.313 63.200 0.376 0.000 0.831 60 S HN 0.197 8.574 8.310 0.112 0.000 0.499 61 N N 1.632 120.370 118.700 0.063 0.000 2.333 61 N HA -0.159 4.574 4.740 -0.011 0.000 0.178 61 N C 0.095 175.557 175.510 -0.080 0.000 1.018 61 N CA 1.265 54.314 53.050 -0.002 0.000 0.882 61 N CB 0.196 38.688 38.487 0.009 0.000 0.984 61 N HN 0.268 8.710 8.380 0.104 0.000 0.434 62 S N 1.078 116.694 115.700 -0.139 0.000 2.508 62 S HA 0.077 4.367 4.470 -0.300 0.000 0.284 62 S C -1.297 172.714 174.600 -0.981 0.000 1.192 62 S CA -0.228 57.704 58.200 -0.446 0.000 1.070 62 S CB 1.386 64.372 63.200 -0.357 0.000 1.004 62 S HN -0.438 7.877 8.310 0.008 0.000 0.493 63 E N 4.280 124.042 120.200 -0.730 0.000 2.259 63 E HA 0.012 4.213 4.350 -0.485 -0.143 0.281 63 E C -0.714 175.437 176.600 -0.748 0.000 1.027 63 E CA 0.264 56.300 56.400 -0.606 0.000 0.838 63 E CB 0.966 30.490 29.700 -0.293 0.000 1.066 63 E HN 0.320 8.390 8.360 -0.484 0.000 0.401 64 F N 1.786 121.768 119.950 0.054 0.000 2.639 64 F HA 0.271 4.878 4.527 0.133 0.000 0.339 64 F C -0.780 175.068 175.800 0.080 0.000 1.071 64 F CA -1.928 56.144 58.000 0.120 0.000 0.994 64 F CB 3.028 42.148 39.000 0.200 0.000 1.341 64 F HN -0.170 8.073 8.300 -0.096 0.000 0.498 65 Y N -1.930 118.577 120.300 0.344 0.000 2.411 65 Y HA 0.230 5.075 4.550 0.177 -0.189 0.333 65 Y C 0.061 176.165 175.900 0.340 0.000 1.186 65 Y CA 1.204 59.446 58.100 0.236 0.000 1.381 65 Y CB 0.570 39.054 38.460 0.041 0.000 1.273 65 Y HN 0.533 9.305 8.280 0.820 0.000 0.546 66 L N 1.709 123.196 121.223 0.440 0.000 2.376 66 L HA 0.589 5.336 4.340 0.387 -0.175 0.275 66 L C -1.435 175.643 176.870 0.347 0.000 0.987 66 L CA -1.199 53.859 54.840 0.363 0.000 0.828 66 L CB 2.902 45.112 42.059 0.252 0.000 1.249 66 L HN 0.838 9.207 8.230 0.396 0.098 0.409 67 A N 3.971 126.994 122.820 0.339 0.000 2.444 67 A HA 0.638 5.217 4.320 0.161 -0.162 0.332 67 A C -0.388 177.239 177.584 0.072 0.000 1.430 67 A CA -1.836 50.338 52.037 0.229 0.000 0.975 67 A CB 0.828 19.991 19.000 0.271 0.000 1.147 67 A HN 0.322 8.604 8.150 0.387 0.100 0.524 68 E N 2.664 122.823 120.200 -0.069 0.000 2.254 68 E HA 0.346 4.468 4.350 -0.513 -0.080 0.261 68 E C -1.325 175.092 176.600 -0.304 0.000 1.051 68 E CA -2.445 53.787 56.400 -0.279 0.000 0.902 68 E CB 2.551 32.138 29.700 -0.187 0.000 1.168 68 E HN 0.257 8.611 8.360 -0.009 0.000 0.423 69 c N -0.309 118.009 118.600 -0.470 0.000 2.442 69 c HA 0.667 5.312 4.570 -0.308 -0.260 0.335 69 c C -1.103 172.815 174.090 -0.288 0.000 1.134 69 c CA -0.773 55.232 56.329 -0.539 0.000 1.344 69 c CB 1.198 42.999 42.510 -1.181 0.000 1.956 69 c HN 0.691 8.475 8.230 -0.551 0.116 0.438 70 N N 4.568 123.295 118.700 0.044 0.000 2.419 70 N HA 0.272 5.129 4.740 0.194 0.000 0.277 70 N C -0.959 174.723 175.510 0.287 0.000 1.006 70 N CA -0.682 52.475 53.050 0.178 0.000 0.923 70 N CB 3.570 42.094 38.487 0.061 0.000 1.140 70 N HN -0.082 8.305 8.380 0.011 0.000 0.488 71 V N 8.001 128.024 119.914 0.182 0.000 2.421 71 V HA -0.115 4.123 4.120 -0.203 -0.240 0.271 71 V C 0.185 176.251 176.094 -0.046 0.000 1.031 71 V CA 0.882 63.115 62.300 -0.112 0.000 1.032 71 V CB -0.518 31.136 31.823 -0.282 0.000 1.009 71 V HN 0.252 8.572 8.190 0.216 0.000 0.477 72 K N 9.319 129.694 120.400 -0.041 0.000 2.414 72 K HA -0.003 4.312 4.320 -0.010 0.000 0.272 72 K C -1.437 175.139 176.600 -0.040 0.000 0.993 72 K CA -0.959 55.312 56.287 -0.027 0.000 0.964 72 K CB -0.652 31.833 32.500 -0.025 0.000 0.925 72 K HN -0.151 8.071 8.250 -0.048 0.000 0.487 73 P HA 0.111 4.513 4.420 -0.031 0.000 0.276 73 P C -0.192 177.092 177.300 -0.027 0.000 1.244 73 P CA -0.137 62.947 63.100 -0.025 0.000 0.801 73 P CB 0.482 32.173 31.700 -0.015 0.000 1.006 74 R N -5.190 115.294 120.500 -0.027 0.000 3.770 74 R HA -0.295 4.031 4.340 -0.023 0.000 0.305 74 R C -1.172 175.110 176.300 -0.030 0.000 1.184 74 R CA 0.918 57.004 56.100 -0.025 0.000 0.823 74 R CB -1.850 28.439 30.300 -0.018 0.000 1.285 74 R HN 0.453 8.708 8.270 -0.026 0.000 0.499 75 K N -0.965 119.410 120.400 -0.041 0.000 2.464 75 K HA 0.406 4.701 4.320 -0.041 0.000 0.253 75 K C -2.258 174.304 176.600 -0.063 0.000 0.933 75 K CA -2.761 53.496 56.287 -0.049 0.000 0.801 75 K CB 2.933 35.401 32.500 -0.053 0.000 1.271 75 K HN -0.353 7.842 8.250 -0.045 0.028 0.430 76 P HA 0.144 4.527 4.420 -0.062 0.000 0.260 76 P C -1.413 175.832 177.300 -0.092 0.000 1.651 76 P CA -0.643 62.419 63.100 -0.065 0.000 1.139 76 P CB -1.286 30.385 31.700 -0.048 0.000 1.756 77 c N -0.088 118.436 118.600 -0.127 0.000 3.165 77 c HA -0.341 4.069 4.570 -0.268 0.000 0.279 77 c C -1.384 172.578 174.090 -0.215 0.000 1.188 77 c CA 0.593 56.801 56.329 -0.200 0.000 2.448 77 c CB -2.333 40.083 42.510 -0.156 0.000 1.516 77 c HN 0.181 8.340 8.230 -0.117 0.000 0.491 78 K N 0.195 120.460 120.400 -0.225 0.000 2.413 78 K HA 0.363 4.609 4.320 -0.123 0.000 0.257 78 K C -1.385 175.119 176.600 -0.160 0.000 0.946 78 K CA -2.184 54.012 56.287 -0.152 0.000 0.823 78 K CB 1.471 33.920 32.500 -0.084 0.000 1.109 78 K HN -0.216 7.896 8.250 -0.231 0.000 0.427 79 Y N 2.806 123.056 120.300 -0.084 0.000 2.376 79 Y HA 0.118 4.753 4.550 -0.091 -0.140 0.325 79 Y C 0.477 176.327 175.900 -0.084 0.000 1.199 79 Y CA -1.010 57.032 58.100 -0.097 0.000 1.206 79 Y CB 1.898 40.277 38.460 -0.135 0.000 1.229 79 Y HN 0.214 8.503 8.280 0.016 0.000 0.480 80 K N 1.952 122.452 120.400 0.167 0.000 2.426 80 K HA 0.278 4.606 4.320 0.014 0.000 0.254 80 K C -1.549 175.033 176.600 -0.030 0.000 0.936 80 K CA -1.819 54.489 56.287 0.034 0.000 0.801 80 K CB 2.778 35.292 32.500 0.023 0.000 1.139 80 K HN -0.045 8.365 8.250 0.268 0.000 0.424 81 L N 3.341 124.522 121.223 -0.069 0.000 2.380 81 L HA 0.379 4.829 4.340 -0.127 -0.186 0.273 81 L C 0.600 177.408 176.870 -0.104 0.000 1.138 81 L CA -0.057 54.714 54.840 -0.115 0.000 0.832 81 L CB 0.685 42.650 42.059 -0.156 0.000 1.124 81 L HN 0.317 8.510 8.230 -0.063 0.000 0.454 82 K N 5.225 125.571 120.400 -0.090 0.000 2.541 82 K HA 0.311 4.604 4.320 -0.045 0.000 0.250 82 K C -2.049 174.559 176.600 0.014 0.000 0.950 82 K CA -1.486 54.777 56.287 -0.040 0.000 0.805 82 K CB 2.830 35.319 32.500 -0.019 0.000 1.166 82 K HN 0.342 8.534 8.250 -0.096 0.000 0.430 83 K N 3.736 124.176 120.400 0.067 0.000 2.110 83 K HA 0.893 5.642 4.320 0.339 -0.226 0.263 83 K C -0.672 176.100 176.600 0.287 0.000 0.975 83 K CA -1.547 54.918 56.287 0.297 0.000 0.895 83 K CB 0.977 33.795 32.500 0.530 0.000 1.060 83 K HN 0.261 8.529 8.250 0.029 0.000 0.448 84 S N 1.119 117.000 115.700 0.300 0.000 2.636 84 S HA 0.139 4.687 4.470 0.130 0.000 0.268 84 S C -2.085 172.548 174.600 0.054 0.000 1.159 84 S CA -0.270 58.020 58.200 0.151 0.000 0.815 84 S CB 2.032 65.298 63.200 0.111 0.000 1.130 84 S HN -0.010 8.538 8.310 0.396 0.000 0.471 85 S N 1.029 116.699 115.700 -0.050 0.000 2.605 85 S HA 0.818 5.413 4.470 -0.174 -0.229 0.308 85 S C -1.041 173.521 174.600 -0.064 0.000 1.113 85 S CA -0.336 57.765 58.200 -0.166 0.000 1.049 85 S CB 0.926 63.921 63.200 -0.342 0.000 1.001 85 S HN 0.132 8.429 8.310 -0.021 0.000 0.480 86 N N 5.107 123.801 118.700 -0.011 0.000 3.356 86 N HA 0.131 4.854 4.740 -0.028 0.000 0.246 86 N C -2.449 173.098 175.510 0.063 0.000 1.480 86 N CA -0.178 52.883 53.050 0.017 0.000 0.877 86 N CB 2.501 41.026 38.487 0.065 0.000 1.431 86 N HN 0.042 8.435 8.380 0.022 0.000 0.500 87 R N -2.462 118.078 120.500 0.067 0.000 2.606 87 R HA 0.736 5.169 4.340 0.154 0.000 0.249 87 R C -0.196 176.218 176.300 0.189 0.000 1.127 87 R CA -0.915 55.255 56.100 0.116 0.000 1.133 87 R CB 1.797 32.124 30.300 0.045 0.000 1.243 87 R HN 0.155 8.452 8.270 0.046 0.000 0.558 88 I N -7.152 113.541 120.570 0.206 0.000 2.722 88 I HA 0.406 4.653 4.170 0.128 0.000 0.295 88 I C -1.998 174.100 176.117 -0.032 0.000 1.161 88 I CA -1.576 59.819 61.300 0.158 0.000 1.032 88 I CB 3.760 42.021 38.000 0.435 0.000 1.244 88 I HN 0.357 8.695 8.210 0.213 0.000 0.421 89 c N 5.931 124.372 118.600 -0.267 0.000 2.285 89 c HA 0.892 5.617 4.570 -0.123 -0.230 0.335 89 c C -0.342 173.526 174.090 -0.371 0.000 1.267 89 c CA -2.383 53.799 56.329 -0.246 0.000 1.762 89 c CB -0.549 41.835 42.510 -0.211 0.000 2.365 89 c HN 0.382 8.259 8.230 -0.410 0.107 0.527 90 I N 2.129 122.597 120.570 -0.171 0.000 2.934 90 I HA 0.678 4.937 4.170 -0.128 -0.166 0.306 90 I C -2.489 173.605 176.117 -0.038 0.000 1.110 90 I CA -2.239 59.006 61.300 -0.092 0.000 1.019 90 I CB 4.358 42.356 38.000 -0.002 0.000 1.227 90 I HN 1.084 9.231 8.210 -0.104 0.000 0.434 91 R N 2.965 123.484 120.500 0.031 0.000 2.196 91 R HA 0.515 5.091 4.340 0.021 -0.224 0.340 91 R C -1.076 175.228 176.300 0.007 0.000 1.043 91 R CA -0.817 55.312 56.100 0.047 0.000 0.883 91 R CB 0.500 30.880 30.300 0.132 0.000 1.078 91 R HN -0.074 8.253 8.270 0.095 0.000 0.462 92 c N 7.455 126.027 118.600 -0.048 0.000 2.376 92 c HA 0.342 4.987 4.570 -0.127 -0.151 0.335 92 c C -1.904 172.115 174.090 -0.118 0.000 1.229 92 c CA -1.789 54.469 56.329 -0.118 0.000 1.867 92 c CB 2.106 44.508 42.510 -0.181 0.000 2.319 92 c HN 1.079 9.182 8.230 -0.040 0.103 0.515 93 E N 3.827 123.953 120.200 -0.124 0.000 2.375 93 E HA 0.345 4.657 4.350 -0.245 -0.110 0.280 93 E C -0.904 175.639 176.600 -0.094 0.000 0.972 93 E CA -1.174 55.138 56.400 -0.146 0.000 0.782 93 E CB 2.965 32.633 29.700 -0.054 0.000 1.229 93 E HN -0.142 8.145 8.360 -0.122 0.000 0.439 94 H N 1.846 120.833 119.070 -0.139 0.000 2.899 94 H HA -0.348 4.139 4.556 -0.115 0.000 0.282 94 H C -0.730 174.486 175.328 -0.186 0.000 1.198 94 H CA 2.164 58.135 56.048 -0.128 0.000 1.140 94 H CB -1.484 28.230 29.762 -0.079 0.000 1.317 94 H HN 0.649 8.527 8.280 -0.404 0.159 0.375 95 E N -8.852 111.252 120.200 -0.159 0.000 2.513 95 E HA -0.458 3.899 4.350 -0.265 -0.166 0.257 95 E C -2.136 174.240 176.600 -0.373 0.000 1.098 95 E CA 0.861 57.115 56.400 -0.244 0.000 0.752 95 E CB -1.760 27.820 29.700 -0.200 0.000 1.324 95 E HN -0.252 7.953 8.360 -0.207 0.031 0.403 96 L N -8.561 112.450 121.223 -0.352 0.000 2.596 96 L HA 0.456 4.210 4.340 -0.975 0.000 0.265 96 L C -2.769 173.908 176.870 -0.321 0.000 0.962 96 L CA -2.600 51.922 54.840 -0.530 0.000 0.891 96 L CB 1.278 43.144 42.059 -0.322 0.000 1.248 96 L HN -0.652 7.318 8.230 -0.242 0.115 0.410 97 P HA 0.299 4.761 4.420 -0.173 -0.145 0.279 97 P C 0.021 177.231 177.300 -0.150 0.000 1.318 97 P CA -0.634 62.288 63.100 -0.296 0.000 0.819 97 P CB -0.363 31.065 31.700 -0.454 0.000 0.927 98 V N -2.003 117.928 119.914 0.028 0.000 3.307 98 V HA 0.088 4.374 4.120 0.276 0.000 0.253 98 V C -0.624 175.502 176.094 0.054 0.000 1.149 98 V CA -0.245 62.113 62.300 0.096 0.000 1.112 98 V CB 1.196 32.993 31.823 -0.042 0.000 0.777 98 V HN -0.364 7.830 8.190 0.007 0.000 0.464 99 H N -0.727 118.509 119.070 0.276 0.000 2.670 99 H HA 0.273 5.035 4.556 0.343 0.000 0.361 99 H C -1.819 173.694 175.328 0.308 0.000 1.169 99 H CA -1.244 54.977 56.048 0.289 0.000 1.198 99 H CB 3.500 33.368 29.762 0.178 0.000 1.700 99 H HN -0.824 7.572 8.280 0.193 0.000 0.542 100 F N 2.937 123.062 119.950 0.290 0.000 2.361 100 F HA 0.066 4.641 4.527 0.080 0.000 0.364 100 F C -0.785 175.093 175.800 0.130 0.000 1.117 100 F CA -0.873 57.200 58.000 0.123 0.000 1.071 100 F CB 0.904 39.964 39.000 0.099 0.000 1.188 100 F HN 0.329 9.010 8.300 0.635 0.000 0.464 101 A N 7.368 130.027 122.820 -0.267 0.000 1.872 101 A HA 0.013 4.309 4.320 -0.040 0.000 0.214 101 A C -0.612 176.848 177.584 -0.206 0.000 1.187 101 A CA 0.931 52.867 52.037 -0.167 0.000 0.614 101 A CB 0.996 19.900 19.000 -0.159 0.000 0.826 101 A HN 0.742 8.565 8.150 -0.397 0.089 0.442 102 G N -4.638 103.852 108.800 -0.517 0.000 2.348 102 G HA2 0.064 4.046 3.960 0.037 0.000 0.296 102 G HA3 0.064 3.969 3.960 -0.093 0.000 0.296 102 G C -3.016 171.707 174.900 -0.295 0.000 1.258 102 G CA 0.366 45.330 45.100 -0.227 0.000 0.868 102 G HN -0.606 7.135 8.290 -0.914 0.000 0.488 103 V N 0.150 120.086 119.914 0.037 0.000 2.656 103 V HA 0.205 4.389 4.120 0.106 0.000 0.307 103 V C 0.244 176.378 176.094 0.067 0.000 1.051 103 V CA -2.904 59.473 62.300 0.127 0.000 0.893 103 V CB 2.743 34.730 31.823 0.274 0.000 0.999 103 V HN 0.067 8.303 8.190 0.076 0.000 0.426 104 G N 9.256 118.092 108.800 0.059 0.000 4.825 104 G HA2 -0.441 3.539 3.960 0.033 0.000 0.224 104 G HA3 -0.441 3.542 3.960 0.039 0.000 0.224 104 G C -0.726 174.180 174.900 0.011 0.000 1.356 104 G CA 1.400 46.521 45.100 0.035 0.000 0.966 104 G HN 0.031 8.369 8.290 0.080 0.000 0.690 105 I N -0.689 119.885 120.570 0.007 0.000 2.863 105 I HA 0.142 4.308 4.170 -0.007 0.000 0.311 105 I C -1.997 174.108 176.117 -0.020 0.000 1.026 105 I CA -1.511 59.786 61.300 -0.004 0.000 1.077 105 I CB 3.155 41.157 38.000 0.004 0.000 1.262 105 I HN -0.190 7.982 8.210 0.019 0.049 0.461 106 c N 3.563 122.150 118.600 -0.023 0.000 2.344 106 c HA 0.366 4.909 4.570 -0.045 0.000 0.326 106 c C -2.130 171.950 174.090 -0.017 0.000 1.201 106 c CA -2.899 53.410 56.329 -0.033 0.000 1.410 106 c CB -0.048 42.436 42.510 -0.043 0.000 2.070 106 c HN 0.218 8.439 8.230 -0.016 0.000 0.445 107 P HA 0.000 4.419 4.420 -0.002 0.000 0.216 107 P CA 0.000 63.098 63.100 -0.004 0.000 0.800 107 P CB 0.000 31.702 31.700 0.003 0.000 0.726