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 1ikm_1_A DATA FIRST_RESID 4 DATA SEQUENCE ELRcQcIKTY SKPFHPKFIK EXRVIESGPH cANTEIIVKL SDGRELcLDP DATA SEQUENCE KENWVQRVVE KFLKRAENS 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 4 E HA 0.000 4.374 4.350 0.041 0.000 0.000 4 E C 0.000 176.604 176.600 0.006 0.000 0.000 4 E CA 0.000 56.421 56.400 0.034 0.000 0.000 4 E CB 0.000 29.741 29.700 0.068 0.000 0.000 5 L N 1.720 122.954 121.223 0.018 0.000 3.162 5 L HA -0.177 4.171 4.340 0.014 0.000 0.673 5 L C -1.065 175.852 176.870 0.078 0.000 1.045 5 L CA 0.049 54.892 54.840 0.005 0.000 1.297 5 L CB -0.177 41.844 42.059 -0.063 0.000 1.732 5 L HN -0.073 8.171 8.230 0.024 0.000 0.855 6 R N -1.828 118.734 120.500 0.103 0.000 2.954 6 R HA -0.092 4.462 4.340 0.218 -0.083 0.276 6 R C -0.656 175.721 176.300 0.127 0.000 1.218 6 R CA -0.727 55.456 56.100 0.138 0.000 1.149 6 R CB 0.643 30.986 30.300 0.071 0.000 1.112 6 R HN -0.081 8.230 8.270 0.068 0.000 0.577 7 c N 1.276 119.937 118.600 0.102 0.000 2.648 7 c HA -0.063 4.567 4.570 0.101 0.000 0.406 7 c C 1.018 175.136 174.090 0.048 0.000 1.406 7 c CA 0.975 57.350 56.329 0.077 0.000 1.610 7 c CB -1.487 41.052 42.510 0.047 0.000 2.451 7 c HN 0.396 8.672 8.230 0.078 0.000 0.608 8 Q N 2.413 122.237 119.800 0.040 0.000 2.482 8 Q HA -0.128 4.226 4.340 0.022 0.000 0.209 8 Q C -0.881 175.131 176.000 0.019 0.000 0.961 8 Q CA 0.674 56.491 55.803 0.024 0.000 0.945 8 Q CB 0.047 28.796 28.738 0.017 0.000 1.012 8 Q HN 0.268 8.566 8.270 0.046 0.000 0.515 9 c N -1.115 117.498 118.600 0.023 0.000 2.335 9 c HA 0.276 4.854 4.570 0.014 0.000 0.318 9 c C -0.412 173.690 174.090 0.021 0.000 1.150 9 c CA -0.683 55.657 56.329 0.019 0.000 1.466 9 c CB -1.716 40.807 42.510 0.022 0.000 2.024 9 c HN -0.304 7.870 8.230 0.030 0.074 0.429 10 I N 3.269 123.850 120.570 0.018 0.000 2.394 10 I HA -0.257 3.923 4.170 0.017 0.000 0.251 10 I C 0.118 176.249 176.117 0.022 0.000 1.136 10 I CA 1.981 63.292 61.300 0.018 0.000 1.425 10 I CB 0.314 38.322 38.000 0.015 0.000 1.079 10 I HN 0.487 8.706 8.210 0.015 0.000 0.425 11 K N -1.966 118.451 120.400 0.027 0.000 2.350 11 K HA 0.328 4.672 4.320 0.039 0.000 0.241 11 K C -1.648 174.986 176.600 0.056 0.000 0.994 11 K CA -1.026 55.285 56.287 0.041 0.000 0.839 11 K CB 3.109 35.634 32.500 0.043 0.000 1.244 11 K HN -0.302 7.944 8.250 0.023 0.018 0.443 12 T N -2.465 112.138 114.554 0.083 0.000 2.676 12 T HA 0.162 4.657 4.350 0.104 -0.082 0.269 12 T C -1.692 173.151 174.700 0.238 0.000 0.952 12 T CA -1.249 60.924 62.100 0.122 0.000 1.040 12 T CB 1.770 70.692 68.868 0.090 0.000 1.352 12 T HN -0.157 8.132 8.240 0.082 0.000 0.554 13 Y N 1.614 121.972 120.300 0.096 0.000 2.328 13 Y HA 0.147 4.775 4.550 0.130 0.000 0.337 13 Y C -0.838 175.239 175.900 0.294 0.000 0.966 13 Y CA -1.562 56.647 58.100 0.182 0.000 1.136 13 Y CB 1.638 40.244 38.460 0.243 0.000 1.170 13 Y HN -0.124 8.404 8.280 0.302 -0.067 0.470 14 S N 5.279 121.017 115.700 0.063 0.000 2.483 14 S HA 0.013 4.861 4.470 0.205 -0.255 0.221 14 S C -1.222 173.387 174.600 0.016 0.000 1.030 14 S CA 0.030 58.290 58.200 0.099 0.000 0.925 14 S CB 0.613 63.851 63.200 0.063 0.000 0.795 14 S HN 0.433 8.781 8.310 0.063 0.000 0.511 15 K N 2.154 122.235 120.400 -0.532 0.000 2.298 15 K HA 0.154 4.244 4.320 -0.383 0.000 0.280 15 K C -1.966 174.026 176.600 -1.014 0.000 1.032 15 K CA -3.049 52.847 56.287 -0.652 0.000 0.958 15 K CB -0.968 31.199 32.500 -0.554 0.000 0.978 15 K HN -0.129 7.659 8.250 -0.771 0.000 0.472 16 P HA 0.050 1.719 4.420 -4.585 0.000 0.278 16 P C -1.905 174.980 177.300 -0.691 0.000 1.258 16 P CA -0.644 61.158 63.100 -2.164 0.000 0.811 16 P CB 0.823 31.425 31.700 -1.830 0.000 1.063 17 F N -4.740 114.788 119.950 -0.704 0.000 2.719 17 F HA 0.203 4.680 4.527 -0.082 0.000 0.309 17 F C -2.529 173.247 175.800 -0.040 0.000 1.138 17 F CA -1.918 56.009 58.000 -0.122 0.000 0.943 17 F CB 1.108 40.191 39.000 0.138 0.000 1.304 17 F HN -0.459 7.284 8.300 -0.929 0.000 0.445 18 H N 3.516 122.445 119.070 -0.234 0.000 2.928 18 H HA 0.108 4.380 4.556 -0.474 0.000 0.338 18 H C -0.790 174.056 175.328 -0.804 0.000 1.047 18 H CA -0.507 55.174 56.048 -0.611 0.000 1.435 18 H CB 0.775 29.998 29.762 -0.899 0.000 1.428 18 H HN 0.165 8.633 8.280 0.313 0.000 0.590 19 P HA -0.078 3.788 4.420 -0.923 0.000 0.217 19 P C 1.088 178.001 177.300 -0.645 0.000 1.154 19 P CA 1.742 64.284 63.100 -0.930 0.000 0.841 19 P CB 0.628 31.986 31.700 -0.570 0.000 0.790 20 K N -2.147 117.839 120.400 -0.689 0.000 2.286 20 K HA -0.291 4.312 4.320 0.472 0.000 0.203 20 K C 1.389 178.179 176.600 0.316 0.000 1.045 20 K CA 2.719 59.112 56.287 0.175 0.000 0.935 20 K CB -0.886 31.909 32.500 0.491 0.000 0.737 20 K HN -0.055 7.184 8.250 -1.686 0.000 0.460 21 F N -4.304 115.838 119.950 0.320 0.000 2.171 21 F HA -0.239 4.428 4.527 0.235 0.000 0.300 21 F C 1.044 176.949 175.800 0.175 0.000 1.090 21 F CA 0.451 58.610 58.000 0.266 0.000 1.293 21 F CB -0.448 38.751 39.000 0.333 0.000 1.013 21 F HN -0.739 7.438 8.300 -0.134 0.043 0.486 22 I N -1.812 118.918 120.570 0.266 0.000 2.664 22 I HA -0.469 3.914 4.170 0.172 -0.111 0.284 22 I C -0.401 175.807 176.117 0.152 0.000 1.154 22 I CA 1.306 62.665 61.300 0.099 0.000 1.402 22 I CB -0.646 37.207 38.000 -0.245 0.000 1.395 22 I HN -0.318 7.867 8.210 0.152 0.116 0.545 23 K N 8.050 128.550 120.400 0.166 0.000 2.243 23 K HA -0.086 4.375 4.320 0.236 0.000 0.201 23 K C 0.029 176.744 176.600 0.192 0.000 1.051 23 K CA 1.225 57.625 56.287 0.188 0.000 0.970 23 K CB 1.014 33.593 32.500 0.132 0.000 0.755 23 K HN 0.384 8.717 8.250 0.138 0.000 0.465 27 V N 0.383 120.321 119.914 0.040 0.000 2.644 27 V HA 0.216 4.353 4.120 0.027 0.000 0.295 27 V C -1.185 174.926 176.094 0.029 0.000 1.053 27 V CA -1.552 60.765 62.300 0.030 0.000 0.987 27 V CB 1.337 33.173 31.823 0.023 0.000 1.006 27 V HN 0.215 8.432 8.190 0.046 0.000 0.472 28 I N 3.833 124.423 120.570 0.032 0.000 2.396 28 I HA 0.178 4.364 4.170 0.027 0.000 0.292 28 I C -0.071 176.083 176.117 0.062 0.000 0.999 28 I CA -1.708 59.617 61.300 0.041 0.000 1.310 28 I CB -0.416 37.615 38.000 0.051 0.000 1.404 28 I HN 0.862 8.985 8.210 0.031 0.105 0.496 29 E N 6.322 126.563 120.200 0.069 0.000 2.397 29 E HA -0.031 4.359 4.350 0.066 0.000 0.254 29 E C -1.139 175.580 176.600 0.197 0.000 1.231 29 E CA -0.008 56.449 56.400 0.095 0.000 0.954 29 E CB 0.459 30.202 29.700 0.072 0.000 1.024 29 E HN 0.329 8.714 8.360 0.040 0.000 0.481 30 S N -0.112 115.674 115.700 0.144 0.000 2.621 30 S HA 0.357 4.947 4.470 0.057 -0.086 0.302 30 S C -1.095 173.541 174.600 0.060 0.000 1.093 30 S CA -1.125 57.115 58.200 0.067 0.000 1.017 30 S CB 2.339 65.532 63.200 -0.012 0.000 1.077 30 S HN 0.016 8.383 8.310 0.095 0.000 0.517 31 G N -0.706 107.935 108.800 -0.266 0.000 2.393 31 G HA2 0.222 4.163 3.960 -0.032 0.000 0.264 31 G HA3 0.222 4.264 3.960 0.136 0.000 0.264 31 G C -2.884 171.825 174.900 -0.318 0.000 1.221 31 G CA 0.882 45.897 45.100 -0.142 0.000 0.912 31 G HN 0.244 8.121 8.290 -0.508 0.108 0.483 32 P HA -0.016 4.347 4.420 -0.094 0.000 0.218 32 P C 0.204 177.422 177.300 -0.137 0.000 1.152 32 P CA 1.566 64.613 63.100 -0.088 0.000 0.826 32 P CB 0.215 31.925 31.700 0.017 0.000 0.790 33 H N -4.438 114.632 119.070 0.000 0.000 2.387 33 H HA -0.134 4.422 4.556 0.001 0.000 0.299 33 H C -0.894 174.435 175.328 0.000 0.000 1.099 33 H CA 1.398 57.446 56.048 0.000 0.000 1.315 33 H CB -0.547 29.215 29.762 0.001 0.000 1.380 33 H HN 0.033 8.389 8.280 0.126 0.000 0.513 34 c N -2.214 115.930 118.600 -0.760 0.000 2.833 34 c HA 0.150 4.613 4.570 -0.179 0.000 0.383 34 c C -0.889 172.991 174.090 -0.350 0.000 1.058 34 c CA -0.384 55.734 56.329 -0.352 0.000 1.259 34 c CB -0.262 42.179 42.510 -0.115 0.000 1.726 34 c HN -0.352 6.831 8.230 -1.563 0.109 0.484 35 A N 7.460 130.164 122.820 -0.193 0.000 1.898 35 A HA -0.042 4.291 4.320 -0.154 -0.105 0.216 35 A C -0.205 177.324 177.584 -0.092 0.000 1.181 35 A CA 2.042 53.999 52.037 -0.133 0.000 0.620 35 A CB 0.235 19.185 19.000 -0.084 0.000 0.819 35 A HN 0.417 8.480 8.150 -0.146 0.000 0.442 36 N N -0.997 117.661 118.700 -0.069 0.000 2.514 36 N HA -0.009 4.709 4.740 -0.037 0.000 0.277 36 N C -1.290 174.204 175.510 -0.027 0.000 1.126 36 N CA 0.299 53.325 53.050 -0.040 0.000 0.978 36 N CB 0.927 39.398 38.487 -0.027 0.000 1.106 36 N HN 0.035 8.373 8.380 -0.070 0.000 0.461 37 T N 1.935 116.480 114.554 -0.016 0.000 2.910 37 T HA 0.054 4.418 4.350 0.023 0.000 0.293 37 T C -1.041 173.661 174.700 0.004 0.000 1.015 37 T CA 0.276 62.378 62.100 0.004 0.000 1.094 37 T CB 0.963 69.831 68.868 0.001 0.000 0.968 37 T HN -0.031 8.197 8.240 -0.021 0.000 0.521 38 E N 4.576 124.787 120.200 0.019 0.000 2.314 38 E HA 0.320 4.672 4.350 0.002 0.000 0.272 38 E C -1.986 174.624 176.600 0.016 0.000 0.884 38 E CA -1.014 55.395 56.400 0.015 0.000 0.753 38 E CB 3.981 33.697 29.700 0.026 0.000 1.213 38 E HN -0.150 8.230 8.360 0.034 0.000 0.432 39 I N 3.397 123.973 120.570 0.009 0.000 2.664 39 I HA 0.512 4.692 4.170 0.016 0.000 0.308 39 I C -0.338 175.798 176.117 0.032 0.000 0.984 39 I CA -0.325 60.984 61.300 0.015 0.000 1.213 39 I CB 2.131 40.129 38.000 -0.003 0.000 1.379 39 I HN -0.195 8.017 8.210 0.003 0.000 0.501 40 I N 3.648 124.239 120.570 0.035 0.000 2.576 40 I HA 0.196 4.510 4.170 0.031 -0.125 0.279 40 I C -1.521 174.618 176.117 0.037 0.000 1.114 40 I CA -0.559 60.760 61.300 0.032 0.000 1.076 40 I CB 1.948 39.962 38.000 0.023 0.000 1.212 40 I HN -0.144 8.086 8.210 0.034 0.000 0.472 41 V N 3.221 123.164 119.914 0.049 0.000 3.109 41 V HA 0.648 4.945 4.120 0.034 -0.156 0.317 41 V C -1.158 174.952 176.094 0.027 0.000 1.074 41 V CA -3.338 58.993 62.300 0.051 0.000 1.033 41 V CB 2.240 34.142 31.823 0.133 0.000 1.111 41 V HN 0.045 8.270 8.190 0.058 0.000 0.458 42 K N 2.021 122.443 120.400 0.036 0.000 2.621 42 K HA 0.399 4.900 4.320 -0.003 -0.183 0.233 42 K C -0.842 175.787 176.600 0.047 0.000 0.972 42 K CA -1.633 54.669 56.287 0.025 0.000 0.988 42 K CB 1.755 34.275 32.500 0.033 0.000 1.187 42 K HN -0.279 7.997 8.250 0.043 0.000 0.471 43 L N 4.893 126.132 121.223 0.027 0.000 2.529 43 L HA -0.287 4.144 4.340 0.152 0.000 0.287 43 L C 0.937 177.844 176.870 0.062 0.000 1.241 43 L CA 1.281 56.160 54.840 0.066 0.000 0.857 43 L CB 0.364 42.417 42.059 -0.011 0.000 1.113 43 L HN 0.260 8.476 8.230 -0.023 0.000 0.504 44 S N 2.590 118.349 115.700 0.099 0.000 2.440 44 S HA -0.318 4.200 4.470 0.081 0.000 0.238 44 S C 0.446 175.063 174.600 0.028 0.000 1.010 44 S CA 2.982 61.228 58.200 0.077 0.000 0.972 44 S CB -0.082 63.181 63.200 0.104 0.000 0.774 44 S HN 0.105 8.507 8.310 0.155 0.000 0.501 45 D N -1.668 118.732 120.400 -0.000 0.000 2.352 45 D HA -0.055 4.573 4.640 -0.019 0.000 0.232 45 D C 0.125 176.413 176.300 -0.020 0.000 1.055 45 D CA 0.268 54.254 54.000 -0.023 0.000 0.891 45 D CB -0.102 40.667 40.800 -0.052 0.000 0.897 45 D HN -0.284 8.045 8.370 -0.001 0.041 0.529 46 G N -0.128 108.667 108.800 -0.009 0.000 2.171 46 G HA2 -0.462 3.497 3.960 -0.001 0.000 0.238 46 G HA3 -0.462 3.491 3.960 -0.012 0.000 0.238 46 G C -1.243 173.640 174.900 -0.027 0.000 1.039 46 G CA 0.064 45.157 45.100 -0.011 0.000 0.759 46 G HN -0.104 8.085 8.290 0.004 0.104 0.501 47 R N -0.621 119.856 120.500 -0.039 0.000 2.828 47 R HA 0.278 4.579 4.340 -0.064 0.000 0.264 47 R C -1.986 174.273 176.300 -0.069 0.000 1.022 47 R CA -1.915 54.144 56.100 -0.068 0.000 1.021 47 R CB 3.056 33.292 30.300 -0.106 0.000 1.163 47 R HN -0.691 7.562 8.270 -0.029 0.000 0.494 48 E N 1.601 121.748 120.200 -0.087 0.000 2.244 48 E HA 0.382 4.877 4.350 -0.061 -0.182 0.260 48 E C -1.571 174.957 176.600 -0.122 0.000 0.884 48 E CA -0.906 55.448 56.400 -0.077 0.000 0.777 48 E CB 2.289 31.963 29.700 -0.044 0.000 1.197 48 E HN 0.177 8.479 8.360 -0.097 0.000 0.416 49 L N 6.060 127.194 121.223 -0.149 0.000 2.381 49 L HA 0.353 4.572 4.340 -0.203 0.000 0.274 49 L C -1.680 175.143 176.870 -0.078 0.000 0.988 49 L CA -0.934 53.777 54.840 -0.214 0.000 0.824 49 L CB 3.589 45.348 42.059 -0.499 0.000 1.263 49 L HN -0.143 8.018 8.230 -0.115 0.000 0.410 50 c N 4.258 122.843 118.600 -0.026 0.000 2.514 50 c HA 0.291 5.039 4.570 0.038 -0.155 0.392 50 c C -0.285 173.876 174.090 0.119 0.000 1.294 50 c CA -0.848 55.505 56.329 0.041 0.000 1.957 50 c CB -1.385 41.145 42.510 0.035 0.000 2.541 50 c HN 0.513 8.716 8.230 -0.045 0.000 0.569 51 L N 1.656 122.953 121.223 0.123 0.000 2.375 51 L HA 0.110 4.638 4.340 0.313 0.000 0.268 51 L C -1.187 175.695 176.870 0.020 0.000 1.058 51 L CA -0.457 54.470 54.840 0.145 0.000 0.803 51 L CB 1.888 43.994 42.059 0.078 0.000 1.212 51 L HN -0.181 7.979 8.230 0.084 0.120 0.451 52 D N -0.423 119.953 120.400 -0.041 0.000 2.349 52 D HA 0.501 5.115 4.640 -0.043 0.000 0.232 52 D C -0.647 175.529 176.300 -0.206 0.000 1.071 52 D CA -3.545 50.408 54.000 -0.079 0.000 0.832 52 D CB 2.320 43.109 40.800 -0.019 0.000 1.086 52 D HN -0.404 7.944 8.370 -0.037 0.000 0.504 53 P HA -0.022 4.249 4.420 -0.249 0.000 0.234 53 P C 0.183 177.390 177.300 -0.155 0.000 1.167 53 P CA 0.451 63.444 63.100 -0.178 0.000 0.763 53 P CB 0.057 31.692 31.700 -0.108 0.000 0.835 54 K N -2.952 117.375 120.400 -0.120 0.000 2.147 54 K HA -0.139 4.142 4.320 -0.066 0.000 0.205 54 K C 0.376 176.917 176.600 -0.097 0.000 1.049 54 K CA 1.505 57.743 56.287 -0.082 0.000 0.936 54 K CB -0.130 32.342 32.500 -0.046 0.000 0.722 54 K HN 0.137 8.253 8.250 -0.108 0.069 0.446 55 E N -1.451 118.647 120.200 -0.170 0.000 2.351 55 E HA 0.024 4.348 4.350 -0.044 0.000 0.255 55 E C 0.001 176.485 176.600 -0.194 0.000 1.188 55 E CA -0.093 56.209 56.400 -0.162 0.000 0.940 55 E CB 0.552 30.085 29.700 -0.278 0.000 1.094 55 E HN -0.787 7.415 8.360 -0.231 0.020 0.474 56 N N -1.500 117.154 118.700 -0.077 0.000 2.356 56 N HA -0.050 4.825 4.740 -0.077 -0.182 0.178 56 N C 0.720 176.221 175.510 -0.015 0.000 1.075 56 N CA 1.784 54.808 53.050 -0.043 0.000 0.889 56 N CB 0.463 38.964 38.487 0.023 0.000 0.999 56 N HN 0.447 8.843 8.380 0.026 0.000 0.464 57 W N -2.255 119.029 121.300 -0.027 0.000 2.494 57 W HA -0.068 4.564 4.660 -0.047 0.000 0.286 57 W C 0.596 177.086 176.519 -0.048 0.000 1.218 57 W CA 2.149 59.468 57.345 -0.043 0.000 1.313 57 W CB -0.886 28.547 29.460 -0.045 0.000 1.105 57 W HN -0.418 7.748 8.180 0.036 0.036 0.561 58 V N 1.470 120.647 119.914 -1.228 0.000 2.358 58 V HA -0.512 2.925 4.120 -1.137 0.000 0.246 58 V C 2.033 177.869 176.094 -0.429 0.000 1.047 58 V CA 4.582 66.198 62.300 -1.139 0.000 1.035 58 V CB -0.445 30.626 31.823 -1.253 0.000 0.658 58 V HN 0.000 7.170 8.190 -1.700 0.000 0.452 59 Q N -2.496 117.112 119.800 -0.320 0.000 2.230 59 Q HA -0.255 3.999 4.340 -0.144 0.000 0.202 59 Q C 2.140 178.087 176.000 -0.088 0.000 0.963 59 Q CA 2.932 58.639 55.803 -0.160 0.000 0.866 59 Q CB -0.578 28.083 28.738 -0.128 0.000 0.931 59 Q HN -0.416 7.625 8.270 -0.382 0.000 0.452 60 R N -0.009 120.452 120.500 -0.065 0.000 2.075 60 R HA -0.176 4.157 4.340 -0.012 0.000 0.226 60 R C 2.319 178.619 176.300 -0.000 0.000 1.114 60 R CA 3.020 59.114 56.100 -0.010 0.000 0.972 60 R CB 0.144 30.460 30.300 0.027 0.000 0.869 60 R HN -0.570 7.528 8.270 -0.089 0.118 0.437 61 V N 1.054 120.970 119.914 0.003 0.000 2.343 61 V HA -0.361 3.746 4.120 -0.021 0.000 0.247 61 V C 2.125 178.215 176.094 -0.007 0.000 1.051 61 V CA 4.297 66.588 62.300 -0.015 0.000 1.036 61 V CB -0.462 31.363 31.823 0.004 0.000 0.654 61 V HN 0.582 8.651 8.190 0.006 0.125 0.451 62 V N -0.427 119.470 119.914 -0.028 0.000 2.427 62 V HA -0.475 3.677 4.120 0.052 0.000 0.248 62 V C 2.119 178.247 176.094 0.057 0.000 1.051 62 V CA 4.637 66.948 62.300 0.018 0.000 1.048 62 V CB -0.330 31.478 31.823 -0.025 0.000 0.666 62 V HN -0.040 8.106 8.190 -0.072 0.000 0.456 63 E N -0.006 120.206 120.200 0.022 0.000 2.046 63 E HA -0.275 4.086 4.350 0.019 0.000 0.190 63 E C 2.344 178.963 176.600 0.030 0.000 0.982 63 E CA 3.472 59.883 56.400 0.019 0.000 0.800 63 E CB -0.375 29.325 29.700 0.000 0.000 0.756 63 E HN -0.553 7.721 8.360 -0.003 0.084 0.449 64 K N -0.789 119.633 120.400 0.036 0.000 2.148 64 K HA -0.267 4.057 4.320 0.006 0.000 0.204 64 K C 1.269 177.902 176.600 0.054 0.000 1.050 64 K CA 3.095 59.400 56.287 0.030 0.000 0.942 64 K CB 0.077 32.590 32.500 0.022 0.000 0.724 64 K HN 0.030 8.298 8.250 0.030 0.000 0.446 65 F N -2.387 117.521 119.950 -0.070 0.000 2.187 65 F HA -0.168 4.315 4.527 -0.072 0.000 0.295 65 F C 1.514 177.292 175.800 -0.037 0.000 1.091 65 F CA 2.819 60.780 58.000 -0.064 0.000 1.308 65 F CB 0.685 39.642 39.000 -0.072 0.000 1.030 65 F HN -0.551 7.862 8.300 0.213 0.015 0.487 66 L N -1.014 120.276 121.223 0.111 0.000 2.072 66 L HA -0.139 4.217 4.340 0.027 0.000 0.205 66 L C 0.001 176.852 176.870 -0.031 0.000 1.079 66 L CA 1.797 56.657 54.840 0.034 0.000 0.752 66 L CB 1.033 43.126 42.059 0.057 0.000 0.906 66 L HN -0.123 8.092 8.230 0.163 0.113 0.436 67 K N -0.418 119.968 120.400 -0.024 0.000 2.307 67 K HA -0.200 4.102 4.320 -0.030 0.000 0.285 67 K C -0.562 175.998 176.600 -0.067 0.000 1.073 67 K CA 1.046 57.311 56.287 -0.036 0.000 0.996 67 K CB -1.551 30.935 32.500 -0.023 0.000 0.994 67 K HN -0.185 7.954 8.250 -0.001 0.110 0.452 68 R N 1.412 121.869 120.500 -0.071 0.000 2.944 68 R HA -0.009 4.286 4.340 -0.075 0.000 0.270 68 R C -1.781 174.479 176.300 -0.067 0.000 0.989 68 R CA -0.541 55.507 56.100 -0.087 0.000 0.853 68 R CB 3.250 33.462 30.300 -0.147 0.000 1.430 68 R HN -0.501 7.735 8.270 -0.057 0.000 0.450 69 A N 0.117 122.897 122.820 -0.066 0.000 2.484 69 A HA 0.001 4.298 4.320 -0.038 0.000 0.268 69 A C -0.149 177.407 177.584 -0.046 0.000 1.114 69 A CA 1.008 53.016 52.037 -0.048 0.000 0.780 69 A CB -0.394 18.580 19.000 -0.043 0.000 1.061 69 A HN 0.380 8.484 8.150 -0.076 0.000 0.505 70 E N 1.928 122.107 120.200 -0.035 0.000 2.134 70 E HA -0.069 4.262 4.350 -0.033 0.000 0.194 70 E C 0.146 176.734 176.600 -0.020 0.000 0.937 70 E CA 0.364 56.747 56.400 -0.028 0.000 0.874 70 E CB 0.678 30.365 29.700 -0.022 0.000 0.853 70 E HN 0.758 9.100 8.360 -0.030 0.000 0.471 71 N N -2.342 116.348 118.700 -0.017 0.000 2.484 71 N HA 0.084 4.816 4.740 -0.012 0.000 0.269 71 N C -1.334 174.169 175.510 -0.012 0.000 1.237 71 N CA 0.109 53.152 53.050 -0.012 0.000 0.838 71 N CB 1.294 39.776 38.487 -0.009 0.000 1.593 71 N HN -0.337 8.033 8.380 -0.017 0.000 0.485 72 S N 0.000 115.694 115.700 -0.010 0.000 2.498 72 S HA 0.000 4.465 4.470 -0.008 0.000 0.327 72 S CA 0.000 58.195 58.200 -0.009 0.000 1.107 72 S CB 0.000 63.195 63.200 -0.008 0.000 0.593 72 S HN 0.000 8.305 8.310 -0.009 0.000 0.517