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 1wkt_1_A DATA FIRST_RESID 1 DATA SEQUENCE GDGYLIMcKN cDPNTGScDW KQNWNTcVGI GANVHWMVTG GSTDGKQGcA DATA SEQUENCE TIWEGSGcVG RSTTMccPAN TccNINTGFY IRSYRRVE 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 4.011 3.960 0.085 0.000 0.244 1 G C 0.000 174.998 174.900 0.164 0.000 0.946 1 G CA 0.000 45.165 45.100 0.108 0.000 0.502 2 D N -1.056 119.400 120.400 0.093 0.000 9.995 2 D HA -0.198 4.479 4.640 0.062 0.000 0.302 2 D C 0.040 176.320 176.300 -0.034 0.000 2.824 2 D CA 0.500 54.566 54.000 0.111 0.000 2.571 2 D CB 1.028 41.964 40.800 0.227 0.000 1.084 2 D HN 0.063 8.463 8.370 0.050 0.000 0.817 3 G N -1.279 107.478 108.800 -0.070 0.000 2.562 3 G HA2 0.009 3.915 3.960 -0.350 0.000 0.233 3 G HA3 0.009 3.935 3.960 -0.058 0.000 0.233 3 G C -1.047 173.826 174.900 -0.045 0.000 1.266 3 G CA 0.368 45.364 45.100 -0.172 0.000 0.852 3 G HN 0.253 8.537 8.290 -0.011 0.000 0.581 4 Y N -2.603 117.808 120.300 0.185 0.000 2.765 4 Y HA 0.075 4.784 4.550 0.265 0.000 0.350 4 Y C -2.272 173.730 175.900 0.171 0.000 1.196 4 Y CA -1.038 57.184 58.100 0.204 0.000 1.119 4 Y CB 1.219 39.780 38.460 0.169 0.000 1.368 4 Y HN 0.196 8.315 8.280 -0.268 0.000 0.463 5 L N 2.211 123.676 121.223 0.403 0.000 2.678 5 L HA 0.343 4.812 4.340 0.215 0.000 0.250 5 L C -1.033 175.907 176.870 0.117 0.000 1.455 5 L CA -1.270 53.721 54.840 0.252 0.000 0.823 5 L CB 0.222 42.422 42.059 0.235 0.000 1.107 5 L HN 0.386 8.868 8.230 0.420 0.000 0.514 6 I N -3.685 116.876 120.570 -0.014 0.000 3.223 6 I HA 0.316 4.418 4.170 -0.113 0.000 0.317 6 I C -1.643 174.366 176.117 -0.179 0.000 1.050 6 I CA -1.615 59.543 61.300 -0.238 0.000 1.069 6 I CB 2.169 39.663 38.000 -0.843 0.000 1.406 6 I HN -0.390 7.870 8.210 0.084 0.000 0.596 7 M N -4.427 115.058 119.600 -0.192 0.000 2.667 7 M HA 0.693 5.184 4.480 -0.121 -0.084 0.286 7 M C -1.894 174.332 176.300 -0.122 0.000 1.270 7 M CA -1.139 54.076 55.300 -0.141 0.000 0.826 7 M CB 4.147 36.652 32.600 -0.158 0.000 1.743 7 M HN -0.414 7.754 8.290 -0.204 0.000 0.460 8 c N -1.983 116.595 118.600 -0.037 0.000 3.241 8 c HA 0.430 4.975 4.570 -0.041 0.000 0.312 8 c C -0.115 174.031 174.090 0.094 0.000 1.350 8 c CA -0.367 55.949 56.329 -0.020 0.000 1.415 8 c CB 4.323 46.780 42.510 -0.088 0.000 1.770 8 c HN 0.870 8.995 8.230 0.013 0.114 0.466 9 K N 0.280 120.720 120.400 0.066 0.000 2.262 9 K HA -0.040 4.627 4.320 0.289 -0.173 0.200 9 K C -0.602 176.048 176.600 0.083 0.000 1.049 9 K CA 2.536 58.920 56.287 0.162 0.000 0.979 9 K CB 0.698 33.263 32.500 0.109 0.000 0.773 9 K HN 0.520 8.774 8.250 0.006 0.000 0.474 10 N N -3.451 115.083 118.700 -0.276 0.000 3.201 10 N HA 0.026 4.181 4.740 -0.975 0.000 0.344 10 N C -0.982 173.778 175.510 -1.251 0.000 1.465 10 N CA -1.280 51.301 53.050 -0.782 0.000 0.731 10 N CB 0.782 39.025 38.487 -0.407 0.000 1.677 10 N HN -0.548 7.703 8.380 -0.216 0.000 0.631 11 c N -0.626 117.203 118.600 -1.285 0.000 2.697 11 c HA 0.130 4.220 4.570 -0.800 0.000 0.267 11 c C -0.757 173.089 174.090 -0.407 0.000 1.278 11 c CA -0.466 55.308 56.329 -0.926 0.000 1.708 11 c CB -1.895 40.018 42.510 -0.995 0.000 1.860 11 c HN 0.342 7.916 8.230 -1.092 0.000 0.589 12 D N -0.345 119.857 120.400 -0.330 0.000 2.476 12 D HA 0.375 4.932 4.640 -0.139 0.000 0.251 12 D C -2.063 174.164 176.300 -0.122 0.000 1.291 12 D CA -2.720 51.171 54.000 -0.182 0.000 0.939 12 D CB 1.721 42.423 40.800 -0.164 0.000 1.221 12 D HN -0.473 7.862 8.370 -0.399 -0.204 0.567 13 P HA -0.095 4.477 4.420 -0.023 -0.166 0.221 13 P C 0.382 177.691 177.300 0.016 0.000 1.145 13 P CA 1.439 64.528 63.100 -0.018 0.000 0.795 13 P CB 0.643 32.349 31.700 0.011 0.000 0.775 14 N N -2.075 116.622 118.700 -0.005 0.000 2.120 14 N HA -0.198 4.550 4.740 0.014 0.000 0.188 14 N C 0.852 176.355 175.510 -0.012 0.000 1.024 14 N CA 2.480 55.529 53.050 -0.002 0.000 0.852 14 N CB 0.755 39.237 38.487 -0.008 0.000 1.003 14 N HN 0.176 8.868 8.380 -0.024 -0.327 0.424 15 T N -5.660 108.873 114.554 -0.035 0.000 3.129 15 T HA 0.199 4.537 4.350 -0.021 0.000 0.267 15 T C -0.103 174.572 174.700 -0.042 0.000 1.018 15 T CA -0.465 61.613 62.100 -0.037 0.000 0.903 15 T CB 1.434 70.272 68.868 -0.049 0.000 1.067 15 T HN -0.557 7.797 8.240 -0.054 -0.146 0.549 16 G N 1.587 110.363 108.800 -0.040 0.000 2.687 16 G HA2 0.353 4.300 3.960 -0.022 0.000 0.301 16 G HA3 0.353 4.474 3.960 -0.074 -0.205 0.301 16 G C -1.956 172.949 174.900 0.008 0.000 1.416 16 G CA -0.510 44.569 45.100 -0.035 0.000 1.005 16 G HN -0.565 7.594 8.290 -0.038 0.108 0.509 17 S N 2.834 118.553 115.700 0.032 0.000 2.686 17 S HA -0.133 4.399 4.470 0.103 0.000 0.324 17 S C -0.240 174.398 174.600 0.063 0.000 1.172 17 S CA -0.080 58.163 58.200 0.071 0.000 1.127 17 S CB -1.033 62.208 63.200 0.068 0.000 1.338 17 S HN 0.041 8.367 8.310 0.027 0.000 0.547 18 c N 4.922 123.558 118.600 0.060 0.000 2.605 18 c HA 0.008 4.617 4.570 -0.067 -0.080 0.404 18 c C 0.471 174.559 174.090 -0.003 0.000 1.284 18 c CA 0.044 56.334 56.329 -0.065 0.000 2.199 18 c CB 0.226 42.565 42.510 -0.285 0.000 2.647 18 c HN -0.191 8.113 8.230 0.123 0.000 0.604 19 D N 0.986 121.354 120.400 -0.054 0.000 2.249 19 D HA 0.093 4.839 4.640 0.178 0.000 0.246 19 D C -1.205 175.071 176.300 -0.039 0.000 1.114 19 D CA -0.808 53.224 54.000 0.054 0.000 0.854 19 D CB 0.666 41.514 40.800 0.079 0.000 1.132 19 D HN 0.193 8.501 8.370 -0.104 0.000 0.461 20 W N 1.411 122.735 121.300 0.040 0.000 1.843 20 W HA 0.149 4.851 4.660 0.069 0.000 0.309 20 W C -0.444 176.113 176.519 0.063 0.000 0.773 20 W CA -1.456 55.919 57.345 0.050 0.000 2.405 20 W CB -0.307 29.166 29.460 0.022 0.000 2.324 20 W HN 0.190 8.623 8.180 0.422 0.000 0.517 21 K N 1.231 121.762 120.400 0.218 0.000 2.109 21 K HA 0.180 4.594 4.320 0.157 0.000 0.243 21 K C -0.639 176.056 176.600 0.158 0.000 1.006 21 K CA -1.423 54.959 56.287 0.158 0.000 0.917 21 K CB 1.193 33.756 32.500 0.105 0.000 1.081 21 K HN -0.169 8.134 8.250 0.167 0.047 0.468 22 Q N -0.197 119.680 119.800 0.129 0.000 2.352 22 Q HA -0.085 4.378 4.340 0.205 0.000 0.260 22 Q C -0.356 175.673 176.000 0.048 0.000 0.976 22 Q CA 0.778 56.664 55.803 0.138 0.000 0.881 22 Q CB 0.758 29.576 28.738 0.133 0.000 1.235 22 Q HN 0.298 8.631 8.270 0.105 0.000 0.419 23 N N 1.354 120.072 118.700 0.030 0.000 2.129 23 N HA 0.068 4.597 4.740 -0.353 0.000 0.222 23 N C -1.335 174.019 175.510 -0.260 0.000 1.303 23 N CA 0.102 53.027 53.050 -0.209 0.000 0.897 23 N CB 1.442 39.855 38.487 -0.123 0.000 1.093 23 N HN 0.275 8.751 8.380 0.160 0.000 0.501 24 W N 1.699 122.988 121.300 -0.020 0.000 2.485 24 W HA -0.127 4.546 4.660 0.021 0.000 0.315 24 W C 0.276 176.786 176.519 -0.016 0.000 1.304 24 W CA 1.624 58.972 57.345 0.005 0.000 1.345 24 W CB -0.173 29.305 29.460 0.030 0.000 1.368 24 W HN -0.369 7.959 8.180 0.247 0.000 0.497 25 N N 2.327 121.050 118.700 0.038 0.000 2.758 25 N HA -0.411 4.345 4.740 0.026 0.000 0.248 25 N C -1.860 173.646 175.510 -0.007 0.000 1.076 25 N CA 1.266 54.345 53.050 0.049 0.000 0.696 25 N CB -1.018 37.545 38.487 0.126 0.000 0.979 25 N HN 0.538 8.859 8.380 -0.099 0.000 0.550 26 T N -2.842 111.660 114.554 -0.087 0.000 2.933 26 T HA 0.171 4.471 4.350 -0.084 0.000 0.305 26 T C -1.169 173.414 174.700 -0.194 0.000 1.092 26 T CA -1.170 60.860 62.100 -0.117 0.000 1.008 26 T CB 2.528 71.337 68.868 -0.098 0.000 1.102 26 T HN -0.825 7.327 8.240 -0.146 0.000 0.469 27 c N 9.426 127.920 118.600 -0.177 0.000 2.645 27 c HA 0.064 4.596 4.570 -0.236 -0.104 0.451 27 c C -0.597 173.385 174.090 -0.181 0.000 1.018 27 c CA -0.984 55.217 56.329 -0.213 0.000 1.180 27 c CB -2.287 40.085 42.510 -0.230 0.000 1.563 27 c HN 0.581 8.726 8.230 -0.141 0.000 0.551 28 V N 8.691 128.469 119.914 -0.228 0.000 2.432 28 V HA 0.139 4.196 4.120 -0.105 0.000 0.275 28 V C -0.566 175.525 176.094 -0.005 0.000 1.043 28 V CA -0.678 61.529 62.300 -0.156 0.000 0.925 28 V CB 0.785 32.437 31.823 -0.285 0.000 0.985 28 V HN 0.265 8.251 8.190 -0.340 0.000 0.466 29 G N 6.108 114.920 108.800 0.020 0.000 2.372 29 G HA2 0.359 4.360 3.960 0.069 0.000 0.283 29 G HA3 0.359 4.335 3.960 0.028 0.000 0.283 29 G C -1.694 173.262 174.900 0.093 0.000 1.177 29 G CA -0.690 44.444 45.100 0.056 0.000 0.842 29 G HN 0.219 8.506 8.290 -0.005 0.000 0.503 30 I N 2.561 123.187 120.570 0.093 0.000 3.145 30 I HA 0.347 4.575 4.170 0.097 0.000 0.313 30 I C -1.245 174.902 176.117 0.049 0.000 1.122 30 I CA -2.125 59.227 61.300 0.086 0.000 0.987 30 I CB 3.251 41.305 38.000 0.090 0.000 1.236 30 I HN 0.231 8.358 8.210 0.073 0.127 0.453 31 G N 0.675 109.522 108.800 0.079 0.000 2.317 31 G HA2 -0.016 4.016 3.960 0.121 0.000 0.293 31 G HA3 -0.016 4.052 3.960 0.180 0.000 0.293 31 G C -1.884 173.102 174.900 0.144 0.000 1.287 31 G CA 0.424 45.604 45.100 0.133 0.000 0.850 31 G HN 0.159 8.501 8.290 0.086 0.000 0.515 32 A N 0.319 123.242 122.820 0.170 0.000 2.089 32 A HA -0.264 4.123 4.320 0.112 0.000 0.260 32 A C -0.333 177.323 177.584 0.120 0.000 1.378 32 A CA 0.581 52.691 52.037 0.122 0.000 0.714 32 A CB -0.989 18.068 19.000 0.096 0.000 1.180 32 A HN 0.243 8.536 8.150 0.239 0.000 0.304 33 N N -5.104 113.671 118.700 0.124 0.000 2.936 33 N HA -0.435 4.375 4.740 0.117 0.000 0.236 33 N C -1.411 174.259 175.510 0.267 0.000 0.930 33 N CA 0.943 54.088 53.050 0.157 0.000 0.966 33 N CB -0.487 38.083 38.487 0.138 0.000 1.090 33 N HN 0.381 8.827 8.380 0.111 0.000 0.592 34 V N -0.605 119.440 119.914 0.218 0.000 2.389 34 V HA -0.042 4.363 4.120 0.252 -0.134 0.264 34 V C -0.443 175.806 176.094 0.258 0.000 1.049 34 V CA 0.386 62.818 62.300 0.220 0.000 0.932 34 V CB -0.684 31.211 31.823 0.120 0.000 1.011 34 V HN -0.387 7.821 8.190 0.172 0.086 0.475 35 H N 2.143 121.272 119.070 0.098 0.000 3.043 35 H HA 0.336 4.808 4.556 -0.140 0.000 0.244 35 H C -2.011 173.117 175.328 -0.333 0.000 1.199 35 H CA -0.919 55.053 56.048 -0.128 0.000 0.956 35 H CB 0.022 29.660 29.762 -0.206 0.000 2.305 35 H HN -0.039 8.514 8.280 0.454 0.000 0.665 36 W N 0.457 121.648 121.300 -0.182 0.000 2.687 36 W HA 0.559 5.283 4.660 -0.200 -0.184 0.328 36 W C -2.087 174.327 176.519 -0.176 0.000 1.012 36 W CA -1.794 55.422 57.345 -0.216 0.000 1.262 36 W CB 1.861 31.159 29.460 -0.271 0.000 1.331 36 W HN 0.412 8.711 8.180 0.198 0.000 0.433 37 M N 4.824 124.422 119.600 -0.004 0.000 2.156 37 M HA 0.222 4.647 4.480 -0.091 0.000 0.345 37 M C -2.254 174.057 176.300 0.018 0.000 1.398 37 M CA 0.286 55.553 55.300 -0.055 0.000 1.148 37 M CB 1.192 33.712 32.600 -0.133 0.000 1.663 37 M HN 0.883 9.148 8.290 -0.041 0.000 0.464 38 V N 9.205 129.126 119.914 0.011 0.000 2.284 38 V HA 0.475 4.819 4.120 0.075 -0.179 0.274 38 V C -1.073 175.094 176.094 0.122 0.000 1.023 38 V CA -1.593 60.736 62.300 0.049 0.000 0.808 38 V CB -0.693 31.128 31.823 -0.003 0.000 1.035 38 V HN -0.047 8.119 8.190 -0.039 0.000 0.445 39 T N 7.163 121.801 114.554 0.139 0.000 2.867 39 T HA 0.218 4.699 4.350 0.219 0.000 0.282 39 T C -0.240 174.497 174.700 0.061 0.000 1.000 39 T CA -1.625 60.561 62.100 0.144 0.000 1.042 39 T CB 2.287 71.194 68.868 0.065 0.000 0.973 39 T HN -0.135 8.162 8.240 0.095 0.000 0.465 40 G N 4.376 113.007 108.800 -0.281 0.000 2.532 40 G HA2 0.340 3.895 3.960 -0.676 0.000 0.291 40 G HA3 0.340 3.077 3.960 -2.039 0.000 0.291 40 G C -1.090 173.580 174.900 -0.384 0.000 1.349 40 G CA -1.555 43.001 45.100 -0.907 0.000 1.038 40 G HN 0.482 8.578 8.290 -0.156 0.100 0.518 41 G N -2.058 106.536 108.800 -0.343 0.000 3.678 41 G HA2 0.236 4.135 3.960 -0.102 0.000 0.287 41 G HA3 0.236 4.126 3.960 -0.116 0.000 0.287 41 G C 0.656 175.485 174.900 -0.119 0.000 1.280 41 G CA -0.675 44.334 45.100 -0.152 0.000 1.118 41 G HN 0.126 8.141 8.290 -0.459 0.000 0.563 42 S N 2.493 118.115 115.700 -0.129 0.000 2.412 42 S HA -0.395 4.031 4.470 -0.073 0.000 0.246 42 S C 0.513 175.079 174.600 -0.056 0.000 1.073 42 S CA 3.141 61.298 58.200 -0.072 0.000 1.186 42 S CB 0.076 63.272 63.200 -0.007 0.000 1.084 42 S HN 0.450 8.536 8.310 -0.179 0.117 0.434 43 T N -4.821 109.710 114.554 -0.038 0.000 3.584 43 T HA 0.188 4.515 4.350 -0.038 0.000 0.259 43 T C -1.551 173.137 174.700 -0.018 0.000 1.009 43 T CA -2.234 59.848 62.100 -0.031 0.000 1.103 43 T CB -0.024 68.825 68.868 -0.032 0.000 1.099 43 T HN -0.126 8.101 8.240 -0.022 0.000 0.539 44 D N 3.242 123.626 120.400 -0.026 0.000 5.802 44 D HA -0.405 4.220 4.640 -0.024 0.000 0.186 44 D C 0.140 176.434 176.300 -0.009 0.000 1.265 44 D CA 2.129 56.116 54.000 -0.021 0.000 0.778 44 D CB -0.140 40.646 40.800 -0.023 0.000 1.376 44 D HN -0.380 7.789 8.370 -0.039 0.178 0.788 45 G N 2.506 111.304 108.800 -0.003 0.000 3.131 45 G HA2 -0.281 3.681 3.960 0.003 0.000 0.198 45 G HA3 -0.281 3.681 3.960 0.002 0.000 0.198 45 G C -0.850 174.056 174.900 0.011 0.000 1.435 45 G CA -0.306 44.796 45.100 0.003 0.000 1.016 45 G HN -0.180 8.108 8.290 -0.002 0.000 0.499 46 K N 5.589 125.998 120.400 0.015 0.000 2.336 46 K HA -0.022 4.317 4.320 0.030 0.000 0.290 46 K C 0.250 176.880 176.600 0.049 0.000 1.067 46 K CA -0.433 55.873 56.287 0.032 0.000 0.962 46 K CB -0.738 31.781 32.500 0.033 0.000 1.008 46 K HN 0.098 8.182 8.250 0.008 0.171 0.467 47 Q N 4.611 124.439 119.800 0.046 0.000 2.450 47 Q HA -0.311 4.095 4.340 0.039 -0.043 0.294 47 Q C -0.142 175.911 176.000 0.089 0.000 1.129 47 Q CA 0.768 56.601 55.803 0.050 0.000 0.970 47 Q CB 0.453 29.210 28.738 0.033 0.000 1.294 47 Q HN 0.105 8.397 8.270 0.036 0.000 0.453 48 G N -1.049 107.798 108.800 0.077 0.000 2.372 48 G HA2 0.373 4.429 3.960 0.160 0.000 0.323 48 G HA3 0.373 4.383 3.960 0.083 0.000 0.323 48 G C -2.457 172.450 174.900 0.011 0.000 1.152 48 G CA -0.998 44.153 45.100 0.086 0.000 0.906 48 G HN 0.063 8.381 8.290 0.046 0.000 0.460 49 c N 1.463 120.052 118.600 -0.019 0.000 2.889 49 c HA 0.836 5.503 4.570 -0.050 -0.127 0.307 49 c C -1.746 172.295 174.090 -0.082 0.000 1.251 49 c CA -1.787 54.516 56.329 -0.044 0.000 1.593 49 c CB 3.655 46.154 42.510 -0.018 0.000 2.104 49 c HN 0.530 8.752 8.230 -0.014 0.000 0.476 50 A N 0.570 123.350 122.820 -0.067 0.000 2.515 50 A HA 0.578 5.036 4.320 -0.031 -0.157 0.298 50 A C -2.431 175.119 177.584 -0.058 0.000 1.059 50 A CA -1.045 50.975 52.037 -0.027 0.000 0.698 50 A CB 3.803 22.839 19.000 0.060 0.000 1.289 50 A HN 1.095 9.203 8.150 -0.071 0.000 0.404 51 T N 4.111 118.629 114.554 -0.060 0.000 2.794 51 T HA 0.357 4.679 4.350 -0.306 -0.156 0.296 51 T C -0.646 173.911 174.700 -0.238 0.000 0.949 51 T CA 1.250 63.178 62.100 -0.287 0.000 1.101 51 T CB 0.166 68.768 68.868 -0.443 0.000 0.905 51 T HN 0.524 8.785 8.240 0.035 0.000 0.516 52 I N 4.973 125.362 120.570 -0.302 0.000 2.436 52 I HA 0.271 4.676 4.170 0.206 -0.111 0.289 52 I C -1.614 174.432 176.117 -0.118 0.000 1.010 52 I CA -1.083 60.191 61.300 -0.044 0.000 1.098 52 I CB 2.985 40.952 38.000 -0.055 0.000 1.266 52 I HN 1.032 8.910 8.210 -0.374 0.108 0.434 53 W N 5.698 127.036 121.300 0.062 0.000 2.639 53 W HA 0.636 5.458 4.660 -0.012 -0.169 0.347 53 W C 0.796 177.301 176.519 -0.023 0.000 1.067 53 W CA -0.747 56.602 57.345 0.005 0.000 1.218 53 W CB 4.097 33.544 29.460 -0.022 0.000 1.393 53 W HN 1.062 9.383 8.180 0.451 0.130 0.557 54 E N 3.415 123.692 120.200 0.129 0.000 2.047 54 E HA -0.068 4.513 4.350 0.053 -0.200 0.191 54 E C 1.003 177.630 176.600 0.044 0.000 0.987 54 E CA 1.815 58.232 56.400 0.029 0.000 0.799 54 E CB 0.475 30.093 29.700 -0.137 0.000 0.752 54 E HN 0.497 8.799 8.360 0.068 0.099 0.449 55 G N -1.879 106.972 108.800 0.085 0.000 2.539 55 G HA2 0.052 4.032 3.960 0.033 0.000 0.258 55 G HA3 0.052 4.101 3.960 0.015 -0.080 0.258 55 G C -1.399 173.511 174.900 0.017 0.000 1.202 55 G CA -0.658 44.463 45.100 0.036 0.000 0.851 55 G HN -0.262 8.120 8.290 0.155 0.000 0.556 56 S N 1.724 117.426 115.700 0.004 0.000 2.481 56 S HA -0.096 4.374 4.470 0.001 0.000 0.276 56 S C 0.890 175.463 174.600 -0.043 0.000 1.247 56 S CA 1.877 60.074 58.200 -0.005 0.000 1.053 56 S CB 0.172 63.381 63.200 0.014 0.000 0.925 56 S HN 0.106 8.422 8.310 0.010 0.000 0.491 57 G N 6.529 115.288 108.800 -0.069 0.000 2.248 57 G HA2 -0.379 3.506 3.960 -0.126 0.000 0.252 57 G HA3 -0.379 3.516 3.960 -0.109 0.000 0.252 57 G C -0.702 174.051 174.900 -0.246 0.000 1.085 57 G CA -0.305 44.718 45.100 -0.129 0.000 0.845 57 G HN 0.469 8.734 8.290 -0.043 0.000 0.494 58 c N -5.328 113.087 118.600 -0.308 0.000 3.727 58 c HA -0.358 3.869 4.570 -0.571 0.000 0.293 58 c C -0.625 172.918 174.090 -0.911 0.000 1.339 58 c CA -0.291 55.570 56.329 -0.780 0.000 2.150 58 c CB -2.650 39.182 42.510 -1.129 0.000 1.383 58 c HN -0.141 7.999 8.230 -0.151 0.000 0.614 59 V N -4.506 115.152 119.914 -0.427 0.000 3.181 59 V HA 0.578 4.549 4.120 -0.248 0.000 0.314 59 V C -0.280 175.850 176.094 0.059 0.000 1.173 59 V CA -2.704 59.474 62.300 -0.203 0.000 1.052 59 V CB 2.494 34.244 31.823 -0.122 0.000 1.123 59 V HN -0.190 7.864 8.190 -0.228 0.000 0.454 60 G N -0.492 108.365 108.800 0.094 0.000 2.587 60 G HA2 -0.268 3.702 3.960 0.016 0.000 0.212 60 G HA3 -0.268 3.719 3.960 0.046 0.000 0.212 60 G C -1.403 173.547 174.900 0.084 0.000 1.327 60 G CA -0.432 44.709 45.100 0.070 0.000 0.898 60 G HN 0.055 8.380 8.290 0.058 0.000 0.551 61 R N 0.384 120.799 120.500 -0.141 0.000 2.707 61 R HA 0.121 4.324 4.340 -0.228 0.000 0.270 61 R C -1.287 174.750 176.300 -0.437 0.000 1.083 61 R CA -0.137 55.743 56.100 -0.367 0.000 1.182 61 R CB 0.714 30.590 30.300 -0.707 0.000 1.084 61 R HN 0.188 8.344 8.270 -0.190 0.000 0.528 62 S N 0.903 116.318 115.700 -0.475 0.000 2.607 62 S HA 0.739 5.076 4.470 -0.358 -0.082 0.273 62 S C -1.116 173.435 174.600 -0.081 0.000 1.148 62 S CA -1.256 56.655 58.200 -0.481 0.000 0.833 62 S CB 3.592 66.073 63.200 -1.198 0.000 1.130 62 S HN -0.028 8.059 8.310 -0.371 0.000 0.470 63 T N 0.833 115.403 114.554 0.027 0.000 2.940 63 T HA 0.346 4.711 4.350 0.024 0.000 0.288 63 T C -1.481 173.109 174.700 -0.183 0.000 1.033 63 T CA -2.017 60.078 62.100 -0.008 0.000 1.033 63 T CB 1.156 70.012 68.868 -0.020 0.000 1.079 63 T HN 0.822 8.993 8.240 -0.116 0.000 0.496 64 T N 7.415 121.883 114.554 -0.143 0.000 2.788 64 T HA 0.393 4.798 4.350 -0.173 -0.159 0.296 64 T C -1.110 173.528 174.700 -0.104 0.000 1.009 64 T CA 0.189 62.205 62.100 -0.140 0.000 0.949 64 T CB 0.340 69.139 68.868 -0.113 0.000 0.946 64 T HN 0.113 8.293 8.240 -0.099 0.000 0.453 65 M N 9.111 128.647 119.600 -0.107 0.000 2.190 65 M HA 0.322 4.746 4.480 -0.093 0.000 0.312 65 M C -2.222 174.029 176.300 -0.081 0.000 0.990 65 M CA -0.810 54.430 55.300 -0.100 0.000 0.927 65 M CB 2.809 35.334 32.600 -0.126 0.000 1.571 65 M HN 0.890 9.110 8.290 -0.117 0.000 0.427 66 c N 5.890 124.452 118.600 -0.063 0.000 2.397 66 c HA 0.403 4.949 4.570 -0.040 0.000 0.343 66 c C -0.869 173.197 174.090 -0.039 0.000 1.188 66 c CA -0.395 55.909 56.329 -0.042 0.000 1.992 66 c CB 1.536 44.031 42.510 -0.026 0.000 2.358 66 c HN 0.296 8.488 8.230 -0.062 0.000 0.518 67 c N 3.342 121.928 118.600 -0.024 0.000 2.985 67 c HA 0.585 5.146 4.570 -0.016 0.000 0.332 67 c C -2.641 171.451 174.090 0.004 0.000 1.164 67 c CA -2.052 54.268 56.329 -0.014 0.000 1.347 67 c CB 2.756 45.255 42.510 -0.019 0.000 1.764 67 c HN 0.867 9.088 8.230 -0.016 0.000 0.489 68 P HA 0.019 4.449 4.420 0.016 0.000 0.272 68 P C -1.973 175.337 177.300 0.017 0.000 1.254 68 P CA -0.553 62.555 63.100 0.013 0.000 0.795 68 P CB 1.122 32.828 31.700 0.010 0.000 1.022 69 A N -2.365 120.463 122.820 0.013 0.000 2.331 69 A HA -0.167 4.155 4.320 0.004 0.000 0.283 69 A C -0.368 177.214 177.584 -0.004 0.000 1.142 69 A CA -0.866 51.172 52.037 0.001 0.000 0.812 69 A CB 1.215 20.212 19.000 -0.006 0.000 1.074 69 A HN 0.079 8.236 8.150 0.012 0.000 0.497 70 N N 1.504 120.197 118.700 -0.012 0.000 2.681 70 N HA -0.446 4.430 4.740 0.045 -0.109 0.259 70 N C -1.494 174.037 175.510 0.036 0.000 1.066 70 N CA 1.446 54.507 53.050 0.019 0.000 0.717 70 N CB -1.466 37.028 38.487 0.012 0.000 0.885 70 N HN 0.230 8.486 8.380 -0.026 0.108 0.547 71 T N -1.588 112.994 114.554 0.048 0.000 3.071 71 T HA 0.291 4.669 4.350 0.046 0.000 0.311 71 T C -2.247 172.493 174.700 0.067 0.000 1.042 71 T CA -0.628 61.501 62.100 0.048 0.000 1.028 71 T CB 3.158 72.046 68.868 0.033 0.000 1.068 71 T HN -0.647 7.626 8.240 0.056 0.000 0.451 72 c N 6.458 125.105 118.600 0.079 0.000 2.394 72 c HA 0.239 4.877 4.570 0.113 0.000 0.362 72 c C -0.194 174.010 174.090 0.190 0.000 1.268 72 c CA -1.501 54.901 56.329 0.121 0.000 1.828 72 c CB -0.892 41.662 42.510 0.074 0.000 2.442 72 c HN 0.489 8.760 8.230 0.067 0.000 0.549 73 c N 10.119 128.832 118.600 0.189 0.000 2.407 73 c HA 0.223 4.827 4.570 0.057 0.000 0.328 73 c C -1.439 172.620 174.090 -0.051 0.000 1.137 73 c CA -1.018 55.350 56.329 0.066 0.000 1.390 73 c CB 1.051 43.560 42.510 -0.002 0.000 1.989 73 c HN 0.743 8.966 8.230 0.163 0.105 0.432 74 N N 3.730 122.260 118.700 -0.282 0.000 2.427 74 N HA -0.012 4.036 4.740 -1.405 -0.151 0.269 74 N C -0.585 174.622 175.510 -0.505 0.000 1.235 74 N CA 0.551 53.065 53.050 -0.895 0.000 0.934 74 N CB 0.531 38.292 38.487 -1.211 0.000 1.121 74 N HN 0.441 8.728 8.380 -0.155 0.000 0.480 75 I N 8.204 128.517 120.570 -0.428 0.000 2.483 75 I HA -0.199 3.825 4.170 -0.244 0.000 0.291 75 I C -1.263 174.712 176.117 -0.237 0.000 1.112 75 I CA -0.029 61.109 61.300 -0.271 0.000 1.350 75 I CB -0.559 37.315 38.000 -0.210 0.000 1.419 75 I HN 0.395 8.178 8.210 -0.511 0.120 0.523 76 N N 7.524 126.087 118.700 -0.228 0.000 2.371 76 N HA 0.192 4.836 4.740 -0.159 0.000 0.291 76 N C -1.235 174.137 175.510 -0.229 0.000 1.053 76 N CA -0.424 52.511 53.050 -0.192 0.000 0.870 76 N CB 3.554 41.938 38.487 -0.172 0.000 1.503 76 N HN -0.058 8.181 8.380 -0.234 0.000 0.485 77 T N 0.840 115.230 114.554 -0.274 0.000 2.676 77 T HA 0.420 4.525 4.350 -0.408 0.000 0.269 77 T C 0.712 175.160 174.700 -0.420 0.000 0.952 77 T CA -1.796 60.030 62.100 -0.458 0.000 1.040 77 T CB 1.131 69.545 68.868 -0.757 0.000 1.352 77 T HN 0.360 8.472 8.240 -0.213 0.000 0.554 78 G N -0.358 108.086 108.800 -0.593 0.000 3.181 78 G HA2 0.131 4.003 3.960 -0.147 0.000 0.219 78 G HA3 0.131 3.981 3.960 -0.183 0.000 0.219 78 G C -1.967 172.907 174.900 -0.044 0.000 1.182 78 G CA 0.054 44.995 45.100 -0.266 0.000 0.791 78 G HN 0.277 7.993 8.290 -0.956 0.000 0.537 79 F N -5.027 114.926 119.950 0.006 0.000 2.715 79 F HA 0.414 4.973 4.527 0.053 0.000 0.318 79 F C -1.974 173.887 175.800 0.102 0.000 1.141 79 F CA -2.679 55.347 58.000 0.043 0.000 0.950 79 F CB 0.706 39.723 39.000 0.028 0.000 1.374 79 F HN -0.797 7.069 8.300 -0.593 0.079 0.477 80 Y N 1.867 122.306 120.300 0.233 0.000 2.397 80 Y HA 0.034 4.625 4.550 0.068 0.000 0.335 80 Y C -1.342 174.694 175.900 0.227 0.000 1.213 80 Y CA -0.088 58.098 58.100 0.142 0.000 1.391 80 Y CB 0.911 39.425 38.460 0.090 0.000 1.293 80 Y HN 0.128 8.691 8.280 0.472 0.000 0.557 81 I N 0.076 120.468 120.570 -0.297 0.000 2.493 81 I HA 0.318 4.580 4.170 -0.028 -0.108 0.298 81 I C -1.549 174.172 176.117 -0.659 0.000 0.998 81 I CA -1.874 59.262 61.300 -0.274 0.000 1.137 81 I CB 2.107 40.035 38.000 -0.120 0.000 1.310 81 I HN -0.039 7.983 8.210 -0.314 0.000 0.445 82 R N 1.477 121.790 120.500 -0.312 0.000 3.609 82 R HA 0.372 4.719 4.340 -0.254 -0.158 0.149 82 R C 0.583 176.890 176.300 0.012 0.000 0.948 82 R CA 0.513 56.485 56.100 -0.214 0.000 1.014 82 R CB 3.268 33.468 30.300 -0.166 0.000 1.404 82 R HN 0.811 9.020 8.270 -0.102 0.000 0.493 83 S N -1.013 114.761 115.700 0.123 0.000 2.707 83 S HA 0.684 5.435 4.470 0.217 -0.151 0.276 83 S C -0.875 173.990 174.600 0.443 0.000 1.179 83 S CA -0.024 58.316 58.200 0.234 0.000 0.992 83 S CB 1.854 65.129 63.200 0.125 0.000 1.030 83 S HN -0.439 7.951 8.310 0.134 0.000 0.554 84 Y N -4.014 116.400 120.300 0.190 0.000 2.689 84 Y HA 0.688 5.652 4.550 0.496 -0.117 0.333 84 Y C -2.849 173.191 175.900 0.235 0.000 1.208 84 Y CA -1.539 56.721 58.100 0.266 0.000 1.055 84 Y CB 3.059 41.569 38.460 0.084 0.000 1.304 84 Y HN 0.850 9.334 8.280 0.340 0.000 0.455 85 R N 0.563 121.275 120.500 0.353 0.000 2.584 85 R HA 0.606 4.881 4.340 -0.308 -0.120 0.276 85 R C -1.615 174.729 176.300 0.075 0.000 1.046 85 R CA -1.764 54.360 56.100 0.041 0.000 0.906 85 R CB 4.685 35.053 30.300 0.114 0.000 1.215 85 R HN 0.863 9.455 8.270 0.538 0.000 0.449 86 R N 5.908 126.330 120.500 -0.131 0.000 2.801 86 R HA -0.113 4.162 4.340 -0.109 0.000 0.273 86 R C -1.059 175.159 176.300 -0.135 0.000 1.080 86 R CA 0.783 56.741 56.100 -0.236 0.000 1.197 86 R CB 0.749 30.594 30.300 -0.757 0.000 1.109 86 R HN -0.138 7.973 8.270 -0.265 0.000 0.535 87 V N -5.106 114.729 119.914 -0.131 0.000 3.245 87 V HA 0.300 4.443 4.120 0.038 0.000 0.246 87 V C -0.307 175.828 176.094 0.068 0.000 1.487 87 V CA -0.498 61.799 62.300 -0.005 0.000 1.154 87 V CB 2.322 34.153 31.823 0.013 0.000 0.971 87 V HN 0.583 8.558 8.190 -0.195 0.098 0.443 88 E N 0.000 120.226 120.200 0.043 0.000 2.725 88 E HA 0.000 4.512 4.350 0.184 -0.051 0.291 88 E CA 0.000 56.505 56.400 0.175 0.000 0.976 88 E CB 0.000 29.921 29.700 0.368 0.000 0.812 88 E HN 0.000 8.206 8.360 -0.051 0.123 0.440