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 2eo3_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGMSS ARFDSSDRSA WYMGPVSRQE AQTRLQGQRH GMFLVRDSST DATA SEQUENCE CPGDYVLSVS ENSRVSHYII NSLPNRRFKI GDQEFDHLPA LLEFYKIHYL DATA SEQUENCE DTTTLIEPAP 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 1 G C 0.000 174.901 174.900 0.002 0.000 0.946 1 G CA 0.000 45.101 45.100 0.001 0.000 0.502 2 S N 0.560 116.262 115.700 0.003 0.000 3.491 2 S HA -0.250 4.223 4.470 0.004 0.000 0.371 2 S C -1.182 173.421 174.600 0.005 0.000 0.980 2 S CA 0.674 58.877 58.200 0.004 0.000 1.204 2 S CB -0.458 62.745 63.200 0.004 0.000 0.915 2 S HN -0.069 8.242 8.310 0.002 0.000 0.482 3 S N 1.388 117.091 115.700 0.004 0.000 2.461 3 S HA 0.049 4.523 4.470 0.006 0.000 0.322 3 S C -0.079 174.524 174.600 0.005 0.000 1.063 3 S CA 0.183 58.386 58.200 0.005 0.000 1.120 3 S CB 0.257 63.459 63.200 0.003 0.000 0.968 3 S HN -0.097 8.210 8.310 0.003 0.005 0.467 4 G N 4.807 113.612 108.800 0.007 0.000 2.592 4 G HA2 -0.177 3.788 3.960 0.009 0.000 0.685 4 G HA3 -0.177 3.786 3.960 0.007 0.000 0.685 4 G C -2.119 172.786 174.900 0.009 0.000 1.278 4 G CA -0.718 44.387 45.100 0.008 0.000 0.822 4 G HN 0.261 8.556 8.290 0.009 0.000 0.652 5 S N 0.283 115.990 115.700 0.011 0.000 2.627 5 S HA 0.373 4.848 4.470 0.009 0.000 0.268 5 S C -1.631 172.976 174.600 0.012 0.000 1.130 5 S CA -0.522 57.684 58.200 0.011 0.000 0.819 5 S CB 1.917 65.124 63.200 0.012 0.000 1.100 5 S HN -0.042 8.275 8.310 0.012 0.000 0.465 6 S N 0.537 116.244 115.700 0.011 0.000 2.704 6 S HA 0.538 5.017 4.470 0.015 0.000 0.296 6 S C -1.163 173.444 174.600 0.012 0.000 1.138 6 S CA -0.535 57.672 58.200 0.012 0.000 0.875 6 S CB 2.180 65.386 63.200 0.010 0.000 1.151 6 S HN 0.432 8.748 8.310 0.010 0.000 0.500 7 G N -1.089 107.719 108.800 0.013 0.000 2.377 7 G HA2 0.060 4.026 3.960 0.009 0.000 0.297 7 G HA3 0.060 4.028 3.960 0.012 0.000 0.297 7 G C -1.561 173.348 174.900 0.014 0.000 1.547 7 G CA 0.002 45.109 45.100 0.012 0.000 0.833 7 G HN -0.255 8.044 8.290 0.014 0.000 0.583 8 M N 1.090 120.697 119.600 0.012 0.000 3.029 8 M HA 0.158 4.648 4.480 0.016 0.000 0.267 8 M C -0.981 175.328 176.300 0.014 0.000 1.270 8 M CA -0.109 55.200 55.300 0.014 0.000 1.101 8 M CB 0.453 33.059 32.600 0.011 0.000 1.266 8 M HN 0.025 8.320 8.290 0.009 0.000 0.503 9 S N -0.187 115.523 115.700 0.017 0.000 2.774 9 S HA 0.262 4.740 4.470 0.013 0.000 0.297 9 S C -0.109 174.511 174.600 0.033 0.000 1.143 9 S CA -0.452 57.759 58.200 0.017 0.000 1.090 9 S CB 1.100 64.303 63.200 0.006 0.000 1.019 9 S HN -0.306 7.922 8.310 0.019 0.093 0.482 10 S N 5.008 120.729 115.700 0.036 0.000 2.372 10 S HA -0.387 4.112 4.470 0.048 0.000 0.227 10 S C 0.071 174.720 174.600 0.082 0.000 1.044 10 S CA 2.621 60.851 58.200 0.050 0.000 1.050 10 S CB 0.307 63.532 63.200 0.041 0.000 0.901 10 S HN 0.404 8.731 8.310 0.029 0.000 0.447 11 A N -0.359 122.517 122.820 0.093 0.000 2.376 11 A HA 0.030 4.727 4.320 0.275 -0.212 0.298 11 A C -1.054 176.630 177.584 0.167 0.000 1.271 11 A CA -0.288 51.867 52.037 0.196 0.000 0.926 11 A CB 0.035 19.147 19.000 0.187 0.000 1.141 11 A HN -0.166 8.013 8.150 0.054 0.004 0.539 12 R N 3.139 123.791 120.500 0.254 0.000 2.585 12 R HA 0.283 4.658 4.340 0.060 0.000 0.278 12 R C -1.916 174.548 176.300 0.273 0.000 1.663 12 R CA -0.510 55.686 56.100 0.159 0.000 1.592 12 R CB 0.344 30.705 30.300 0.102 0.000 1.200 12 R HN 0.309 8.776 8.270 0.329 0.000 0.611 13 F N -0.765 119.224 119.950 0.065 0.000 2.654 13 F HA 0.326 4.900 4.527 0.079 0.000 0.308 13 F C -2.431 173.438 175.800 0.115 0.000 1.108 13 F CA -2.643 55.415 58.000 0.097 0.000 0.957 13 F CB 1.827 40.907 39.000 0.134 0.000 1.309 13 F HN -0.647 7.570 8.300 -0.138 0.000 0.446 14 D N 2.266 122.772 120.400 0.175 0.000 2.325 14 D HA 0.203 4.806 4.640 -0.060 0.000 0.251 14 D C 0.585 177.051 176.300 0.277 0.000 1.196 14 D CA -0.013 54.050 54.000 0.105 0.000 0.866 14 D CB 0.727 41.618 40.800 0.152 0.000 1.101 14 D HN 0.104 8.660 8.370 0.309 0.000 0.476 15 S N 3.037 118.754 115.700 0.029 0.000 2.414 15 S HA -0.196 4.308 4.470 0.056 0.000 0.227 15 S C 0.711 175.508 174.600 0.329 0.000 1.022 15 S CA 2.328 60.557 58.200 0.048 0.000 0.958 15 S CB 0.205 63.307 63.200 -0.164 0.000 0.797 15 S HN 0.405 8.634 8.310 -0.136 0.000 0.493 16 S N 0.754 116.613 115.700 0.265 0.000 2.754 16 S HA -0.035 4.613 4.470 0.296 0.000 0.223 16 S C -1.482 173.306 174.600 0.313 0.000 0.951 16 S CA 0.686 59.047 58.200 0.268 0.000 0.954 16 S CB -0.284 62.985 63.200 0.114 0.000 0.780 16 S HN -0.195 8.204 8.310 0.148 0.000 0.509 17 D N 0.763 121.460 120.400 0.496 0.000 2.462 17 D HA 0.170 4.856 4.640 0.076 0.000 0.249 17 D C -0.288 175.857 176.300 -0.259 0.000 1.117 17 D CA -1.535 52.577 54.000 0.187 0.000 0.900 17 D CB 0.754 41.654 40.800 0.167 0.000 1.039 17 D HN -0.870 7.848 8.370 0.791 0.127 0.516 18 R N 3.781 123.949 120.500 -0.553 0.000 2.127 18 R HA -0.352 2.148 4.340 -3.067 0.000 0.238 18 R C 1.170 177.002 176.300 -0.780 0.000 1.134 18 R CA 3.630 58.954 56.100 -1.292 0.000 0.975 18 R CB -0.040 29.833 30.300 -0.711 0.000 0.865 18 R HN 0.159 8.290 8.270 -0.231 0.000 0.447 19 S N -4.673 110.798 115.700 -0.383 0.000 2.603 19 S HA -0.230 4.104 4.470 -0.225 0.000 0.229 19 S C -0.206 174.278 174.600 -0.193 0.000 0.972 19 S CA 1.397 59.459 58.200 -0.230 0.000 0.935 19 S CB -0.630 62.493 63.200 -0.129 0.000 0.769 19 S HN 0.109 8.235 8.310 -0.295 0.007 0.536 20 A N -1.158 121.521 122.820 -0.235 0.000 2.127 20 A HA 0.211 4.504 4.320 -0.046 0.000 0.204 20 A C -0.520 177.061 177.584 -0.005 0.000 1.243 20 A CA 0.768 52.776 52.037 -0.048 0.000 0.887 20 A CB 1.204 20.285 19.000 0.136 0.000 0.933 20 A HN 0.036 7.673 8.150 -0.435 0.253 0.479 21 W N -8.787 112.515 121.300 0.004 0.000 3.792 21 W HA 0.152 4.629 4.660 -0.304 0.000 0.217 21 W C -0.956 175.576 176.519 0.022 0.000 1.098 21 W CA -1.259 56.033 57.345 -0.087 0.000 1.657 21 W CB 1.044 30.547 29.460 0.072 0.000 0.773 21 W HN -0.961 6.683 8.180 -0.717 0.105 0.836 22 Y N 4.769 124.676 120.300 -0.655 0.000 2.605 22 Y HA -0.045 4.668 4.550 -0.062 -0.200 0.336 22 Y C -0.286 175.438 175.900 -0.294 0.000 1.111 22 Y CA 0.059 57.846 58.100 -0.523 0.000 1.422 22 Y CB -0.303 37.513 38.460 -1.074 0.000 1.193 22 Y HN -0.307 6.985 8.280 -1.498 0.090 0.526 23 M N 7.147 126.486 119.600 -0.434 0.000 2.428 23 M HA 0.059 4.354 4.480 -0.309 0.000 0.239 23 M C 1.068 177.034 176.300 -0.557 0.000 1.121 23 M CA -0.794 54.275 55.300 -0.385 0.000 1.019 23 M CB -0.284 32.194 32.600 -0.203 0.000 1.485 23 M HN 0.660 8.654 8.290 -0.295 0.119 0.484 24 G N 1.008 109.104 108.800 -1.173 0.000 2.860 24 G HA2 -0.356 2.899 3.960 -1.176 0.000 0.347 24 G HA3 -0.356 3.142 3.960 -0.770 0.000 0.347 24 G C -1.633 173.045 174.900 -0.370 0.000 1.146 24 G CA 1.491 46.027 45.100 -0.940 0.000 1.064 24 G HN -0.280 6.762 8.290 -1.966 0.068 0.857 25 P HA -0.065 4.302 4.420 -0.089 0.000 0.252 25 P C -1.985 175.248 177.300 -0.112 0.000 1.694 25 P CA -0.066 62.957 63.100 -0.128 0.000 1.163 25 P CB -1.524 30.116 31.700 -0.099 0.000 1.934 26 V N 1.491 121.349 119.914 -0.094 0.000 2.924 26 V HA 0.177 4.266 4.120 -0.052 0.000 0.300 26 V C -1.302 174.780 176.094 -0.020 0.000 1.227 26 V CA -1.719 60.544 62.300 -0.061 0.000 0.954 26 V CB 3.401 35.176 31.823 -0.079 0.000 1.055 26 V HN -0.074 8.032 8.190 -0.091 0.030 0.429 27 S N 3.755 119.452 115.700 -0.004 0.000 2.690 27 S HA 0.334 4.817 4.470 0.022 0.000 0.291 27 S C 0.750 175.370 174.600 0.033 0.000 1.138 27 S CA -1.629 56.580 58.200 0.015 0.000 1.013 27 S CB 2.341 65.545 63.200 0.007 0.000 1.053 27 S HN 0.262 8.565 8.310 -0.011 0.000 0.539 28 R N 3.496 124.020 120.500 0.041 0.000 2.112 28 R HA -0.486 3.934 4.340 0.133 0.000 0.242 28 R C 1.947 178.284 176.300 0.061 0.000 1.137 28 R CA 5.009 61.148 56.100 0.064 0.000 0.944 28 R CB -0.318 29.977 30.300 -0.008 0.000 0.857 28 R HN 0.653 8.940 8.270 0.028 0.000 0.435 29 Q N -3.954 115.862 119.800 0.028 0.000 2.156 29 Q HA -0.364 3.990 4.340 0.024 0.000 0.211 29 Q C 2.382 178.397 176.000 0.024 0.000 0.995 29 Q CA 3.416 59.232 55.803 0.022 0.000 0.877 29 Q CB -0.715 28.028 28.738 0.009 0.000 0.920 29 Q HN 0.549 8.828 8.270 0.015 0.000 0.416 30 E N -0.444 119.767 120.200 0.018 0.000 2.005 30 E HA -0.247 4.104 4.350 0.002 0.000 0.191 30 E C 1.972 178.580 176.600 0.013 0.000 0.987 30 E CA 2.137 58.541 56.400 0.007 0.000 0.814 30 E CB -0.200 29.495 29.700 -0.007 0.000 0.772 30 E HN -0.623 7.652 8.360 0.017 0.096 0.453 31 A N -0.261 122.573 122.820 0.024 0.000 1.954 31 A HA -0.572 3.745 4.320 -0.005 0.000 0.222 31 A C 2.231 179.829 177.584 0.025 0.000 1.199 31 A CA 3.313 55.365 52.037 0.025 0.000 0.657 31 A CB -0.913 18.127 19.000 0.066 0.000 0.823 31 A HN 0.050 8.215 8.150 0.025 0.000 0.463 32 Q N -3.091 116.747 119.800 0.064 0.000 2.020 32 Q HA -0.438 3.929 4.340 0.045 0.000 0.202 32 Q C 2.325 178.337 176.000 0.020 0.000 0.982 32 Q CA 3.063 58.901 55.803 0.059 0.000 0.838 32 Q CB -0.277 28.518 28.738 0.096 0.000 0.899 32 Q HN 0.236 8.538 8.270 0.085 0.018 0.423 33 T N -1.125 113.438 114.554 0.015 0.000 2.897 33 T HA -0.271 4.082 4.350 0.004 0.000 0.271 33 T C 1.646 176.340 174.700 -0.011 0.000 1.084 33 T CA 2.480 64.581 62.100 0.002 0.000 1.123 33 T CB -0.234 68.633 68.868 -0.001 0.000 0.865 33 T HN -0.378 7.807 8.240 0.021 0.068 0.496 34 R N -3.364 117.126 120.500 -0.017 0.000 2.127 34 R HA -0.061 4.259 4.340 -0.033 0.000 0.217 34 R C 0.940 177.218 176.300 -0.037 0.000 1.074 34 R CA 2.007 58.087 56.100 -0.032 0.000 0.991 34 R CB 0.617 30.892 30.300 -0.043 0.000 0.895 34 R HN -0.417 7.688 8.270 -0.010 0.159 0.450 35 L N -4.329 116.875 121.223 -0.031 0.000 2.808 35 L HA 0.155 4.476 4.340 -0.032 0.000 0.246 35 L C -0.536 176.326 176.870 -0.012 0.000 1.153 35 L CA -0.979 53.843 54.840 -0.031 0.000 0.956 35 L CB 0.491 42.519 42.059 -0.051 0.000 1.270 35 L HN -0.618 7.484 8.230 -0.024 0.113 0.528 36 Q N 0.653 120.449 119.800 -0.007 0.000 2.344 36 Q HA -0.082 4.266 4.340 0.013 0.000 0.253 36 Q C 0.726 176.726 176.000 -0.000 0.000 1.050 36 Q CA 0.690 56.496 55.803 0.005 0.000 0.912 36 Q CB -0.569 28.174 28.738 0.009 0.000 1.258 36 Q HN -0.277 7.809 8.270 -0.010 0.178 0.443 37 G N 6.115 114.919 108.800 0.006 0.000 2.253 37 G HA2 -0.346 3.610 3.960 -0.008 0.000 0.251 37 G HA3 -0.346 3.605 3.960 -0.015 0.000 0.251 37 G C -0.782 174.097 174.900 -0.036 0.000 0.998 37 G CA 0.156 45.249 45.100 -0.012 0.000 0.621 37 G HN 0.070 8.373 8.290 0.022 0.000 0.524 38 Q N 0.059 119.844 119.800 -0.025 0.000 2.540 38 Q HA -0.098 4.216 4.340 -0.044 0.000 0.256 38 Q C 0.602 176.571 176.000 -0.053 0.000 1.084 38 Q CA 0.047 55.828 55.803 -0.036 0.000 0.956 38 Q CB 0.306 29.026 28.738 -0.029 0.000 1.303 38 Q HN -0.117 8.041 8.270 -0.013 0.105 0.509 39 R N 1.484 121.947 120.500 -0.061 0.000 2.638 39 R HA -0.214 4.029 4.340 -0.163 0.000 0.268 39 R C -0.527 175.776 176.300 0.005 0.000 1.006 39 R CA 0.586 56.639 56.100 -0.078 0.000 1.088 39 R CB 0.245 30.520 30.300 -0.042 0.000 0.950 39 R HN 0.267 8.505 8.270 -0.052 0.000 0.419 40 H N 2.907 121.981 119.070 0.006 0.000 3.046 40 H HA -0.409 4.290 4.556 0.012 -0.136 0.303 40 H C 0.718 176.056 175.328 0.016 0.000 1.002 40 H CA 1.317 57.374 56.048 0.015 0.000 1.460 40 H CB -0.185 29.593 29.762 0.027 0.000 1.493 40 H HN 0.254 8.430 8.280 -0.173 0.000 0.559 41 G N 3.676 112.562 108.800 0.143 0.000 2.617 41 G HA2 -0.346 3.816 3.960 0.062 0.000 0.197 41 G HA3 -0.346 3.657 3.960 0.072 0.000 0.197 41 G C -0.968 173.977 174.900 0.075 0.000 1.017 41 G CA -0.333 44.816 45.100 0.081 0.000 0.713 41 G HN 0.713 9.092 8.290 0.148 0.000 0.481 42 M N 4.895 124.521 119.600 0.043 0.000 2.245 42 M HA 0.124 4.818 4.480 -0.083 -0.263 0.335 42 M C -1.805 174.527 176.300 0.053 0.000 1.155 42 M CA 2.194 57.483 55.300 -0.018 0.000 1.055 42 M CB 1.186 33.757 32.600 -0.048 0.000 1.670 42 M HN -0.775 7.486 8.290 0.050 0.059 0.447 43 F N 0.092 119.967 119.950 -0.126 0.000 2.711 43 F HA 1.217 5.916 4.527 -0.079 -0.220 0.313 43 F C -2.915 172.846 175.800 -0.064 0.000 1.141 43 F CA -2.602 55.335 58.000 -0.106 0.000 0.941 43 F CB 3.762 42.675 39.000 -0.146 0.000 1.349 43 F HN -0.336 7.741 8.300 -0.372 0.000 0.464 44 L N -6.503 114.851 121.223 0.217 0.000 2.789 44 L HA 0.423 4.864 4.340 0.013 -0.093 0.258 44 L C -2.859 174.209 176.870 0.331 0.000 0.966 44 L CA 0.141 55.060 54.840 0.132 0.000 0.916 44 L CB 3.413 45.456 42.059 -0.027 0.000 1.475 44 L HN 0.078 8.576 8.230 0.446 0.000 0.418 45 V N 0.191 120.352 119.914 0.412 0.000 2.407 45 V HA 0.523 5.017 4.120 0.311 -0.187 0.291 45 V C -0.940 175.301 176.094 0.246 0.000 1.018 45 V CA -0.836 61.711 62.300 0.412 0.000 0.842 45 V CB 2.229 34.419 31.823 0.612 0.000 0.996 45 V HN -0.170 8.291 8.190 0.452 0.000 0.426 46 R N 6.202 126.786 120.500 0.139 0.000 2.939 46 R HA 0.761 4.904 4.340 -0.329 0.000 0.254 46 R C -1.903 174.488 176.300 0.151 0.000 1.123 46 R CA -2.927 53.156 56.100 -0.028 0.000 1.020 46 R CB 3.130 33.418 30.300 -0.022 0.000 1.206 46 R HN -0.042 8.347 8.270 0.198 0.000 0.491 47 D N 0.058 120.527 120.400 0.115 0.000 2.358 47 D HA -0.043 4.986 4.640 0.648 0.000 0.258 47 D C -0.247 176.206 176.300 0.254 0.000 1.223 47 D CA 0.431 54.625 54.000 0.324 0.000 0.886 47 D CB 0.257 41.192 40.800 0.226 0.000 1.120 47 D HN -0.453 7.887 8.370 -0.051 0.000 0.482 48 S N 4.213 120.098 115.700 0.309 0.000 2.566 48 S HA -0.246 4.324 4.470 0.165 0.000 0.280 48 S C 0.701 175.370 174.600 0.116 0.000 1.343 48 S CA 0.325 58.633 58.200 0.180 0.000 1.036 48 S CB 0.601 63.890 63.200 0.149 0.000 0.866 48 S HN -0.286 8.309 8.310 0.474 0.000 0.526 49 S N 4.106 119.852 115.700 0.078 0.000 2.691 49 S HA 0.138 4.643 4.470 0.057 0.000 0.241 49 S C 1.318 175.941 174.600 0.038 0.000 1.077 49 S CA 1.433 59.664 58.200 0.052 0.000 0.900 49 S CB 0.728 63.950 63.200 0.037 0.000 0.805 49 S HN 0.268 8.622 8.310 0.073 0.000 0.529 50 T N 1.054 115.627 114.554 0.031 0.000 2.685 50 T HA -0.260 4.099 4.350 0.015 0.000 0.268 50 T C 0.387 175.102 174.700 0.025 0.000 1.034 50 T CA 2.181 64.294 62.100 0.022 0.000 1.149 50 T CB 0.064 68.943 68.868 0.017 0.000 0.860 50 T HN 0.017 8.276 8.240 0.032 0.000 0.449 51 C N 1.791 121.110 119.300 0.032 0.000 2.498 51 C HA 0.391 4.864 4.460 0.022 0.000 0.316 51 C C -2.467 172.538 174.990 0.026 0.000 1.209 51 C CA -3.625 55.408 59.018 0.025 0.000 1.518 51 C CB 2.475 30.228 27.740 0.023 0.000 2.147 51 C HN -0.505 7.742 8.230 0.040 0.007 0.483 52 P HA -0.012 4.432 4.420 0.039 0.000 0.271 52 P C 0.328 177.629 177.300 0.002 0.000 1.233 52 P CA 0.328 63.442 63.100 0.024 0.000 0.764 52 P CB 0.285 31.999 31.700 0.024 0.000 0.825 53 G N 6.163 114.958 108.800 -0.008 0.000 2.490 53 G HA2 -0.296 3.636 3.960 -0.047 0.000 0.214 53 G HA3 -0.296 3.626 3.960 -0.064 0.000 0.214 53 G C -0.852 173.855 174.900 -0.322 0.000 1.151 53 G CA -0.370 44.676 45.100 -0.090 0.000 0.684 53 G HN 0.396 8.705 8.290 0.032 0.000 0.518 54 D N 3.266 123.555 120.400 -0.185 0.000 2.370 54 D HA -0.105 4.400 4.640 -0.225 0.000 0.235 54 D C -0.746 175.427 176.300 -0.212 0.000 1.228 54 D CA 1.605 55.492 54.000 -0.189 0.000 0.884 54 D CB 0.342 41.136 40.800 -0.009 0.000 1.201 54 D HN -0.384 7.862 8.370 -0.078 0.076 0.456 55 Y N -4.320 116.068 120.300 0.147 0.000 2.662 55 Y HA 0.304 5.123 4.550 0.159 -0.174 0.335 55 Y C -0.482 175.499 175.900 0.135 0.000 1.066 55 Y CA -1.616 56.567 58.100 0.138 0.000 1.116 55 Y CB 4.055 42.572 38.460 0.095 0.000 1.308 55 Y HN -0.495 7.822 8.280 0.060 0.000 0.502 56 V N -0.601 119.522 119.914 0.348 0.000 2.488 56 V HA 0.196 4.464 4.120 0.247 0.000 0.293 56 V C -1.979 174.266 176.094 0.251 0.000 1.027 56 V CA -0.786 61.673 62.300 0.265 0.000 0.862 56 V CB 1.878 33.846 31.823 0.241 0.000 1.008 56 V HN 0.209 8.631 8.190 0.387 0.000 0.428 57 L N 9.531 130.895 121.223 0.235 0.000 2.328 57 L HA 0.610 5.318 4.340 0.237 -0.226 0.280 57 L C -0.707 176.268 176.870 0.175 0.000 1.111 57 L CA -1.634 53.336 54.840 0.216 0.000 0.909 57 L CB 0.116 42.272 42.059 0.161 0.000 1.277 57 L HN 0.494 8.762 8.230 0.241 0.107 0.433 58 S N 7.912 123.674 115.700 0.102 0.000 2.465 58 S HA 0.055 4.331 4.470 -0.324 0.000 0.280 58 S C -0.982 173.602 174.600 -0.026 0.000 1.232 58 S CA 0.447 58.574 58.200 -0.123 0.000 1.066 58 S CB -0.649 62.445 63.200 -0.176 0.000 0.929 58 S HN 0.252 8.649 8.310 0.146 0.000 0.494 59 V N 6.338 126.215 119.914 -0.061 0.000 2.815 59 V HA 0.428 4.771 4.120 0.102 -0.161 0.314 59 V C -1.520 174.560 176.094 -0.024 0.000 1.064 59 V CA -2.102 60.224 62.300 0.043 0.000 0.952 59 V CB 4.378 36.295 31.823 0.156 0.000 1.020 59 V HN 0.734 8.684 8.190 -0.183 0.131 0.439 60 S N 3.053 118.769 115.700 0.028 0.000 2.422 60 S HA 0.523 5.172 4.470 0.012 -0.171 0.308 60 S C -1.666 172.982 174.600 0.080 0.000 1.097 60 S CA -0.911 57.318 58.200 0.047 0.000 1.099 60 S CB 0.474 63.715 63.200 0.068 0.000 0.976 60 S HN 0.686 8.937 8.310 0.060 0.095 0.471 61 E N 7.028 127.247 120.200 0.032 0.000 2.401 61 E HA 0.211 4.356 4.350 -0.341 0.000 0.283 61 E C -1.279 175.238 176.600 -0.138 0.000 1.053 61 E CA 0.099 56.413 56.400 -0.143 0.000 0.842 61 E CB 3.430 33.059 29.700 -0.118 0.000 1.222 61 E HN 0.676 9.051 8.360 0.025 0.000 0.429 62 N N 3.727 122.255 118.700 -0.285 0.000 2.754 62 N HA -0.295 4.385 4.740 -0.100 0.000 0.248 62 N C -1.124 174.412 175.510 0.043 0.000 1.093 62 N CA 1.484 54.480 53.050 -0.090 0.000 0.699 62 N CB -0.938 37.512 38.487 -0.061 0.000 1.016 62 N HN 0.651 8.613 8.380 -0.697 0.000 0.552 63 S N -6.387 109.426 115.700 0.188 0.000 3.473 63 S HA -0.355 4.234 4.470 0.199 0.000 0.339 63 S C -0.701 173.946 174.600 0.079 0.000 1.148 63 S CA 1.874 60.167 58.200 0.156 0.000 0.969 63 S CB -0.818 62.445 63.200 0.106 0.000 0.936 63 S HN -0.229 8.303 8.310 0.386 0.010 0.530 64 R N -3.689 116.847 120.500 0.060 0.000 2.870 64 R HA 0.333 4.694 4.340 0.035 0.000 0.262 64 R C -2.538 173.764 176.300 0.003 0.000 1.112 64 R CA -1.299 54.819 56.100 0.029 0.000 0.976 64 R CB 2.507 32.818 30.300 0.017 0.000 1.261 64 R HN -0.492 7.657 8.270 0.066 0.161 0.453 65 V N 0.773 120.677 119.914 -0.017 0.000 2.294 65 V HA 0.514 4.751 4.120 -0.119 -0.188 0.272 65 V C -0.402 175.568 176.094 -0.207 0.000 1.027 65 V CA -0.987 61.235 62.300 -0.130 0.000 0.823 65 V CB 0.733 32.452 31.823 -0.173 0.000 1.030 65 V HN 0.284 8.487 8.190 0.022 0.000 0.457 66 S N 8.204 123.777 115.700 -0.211 0.000 2.503 66 S HA -0.044 4.280 4.470 -0.243 0.000 0.317 66 S C -0.711 173.632 174.600 -0.428 0.000 1.162 66 S CA -0.020 57.993 58.200 -0.311 0.000 1.124 66 S CB -0.592 62.419 63.200 -0.316 0.000 1.207 66 S HN 0.635 8.779 8.310 -0.147 0.077 0.538 67 H N 8.337 127.250 119.070 -0.262 0.000 2.934 67 H HA -0.060 4.583 4.556 -0.053 -0.119 0.273 67 H C -0.571 174.622 175.328 -0.225 0.000 1.121 67 H CA 0.058 56.015 56.048 -0.151 0.000 1.451 67 H CB -0.976 28.747 29.762 -0.065 0.000 1.469 67 H HN 0.098 8.377 8.280 -0.003 0.000 0.476 68 Y N 5.057 125.408 120.300 0.084 0.000 2.676 68 Y HA 0.068 4.655 4.550 0.062 0.000 0.338 68 Y C -0.671 175.287 175.900 0.096 0.000 1.057 68 Y CA -1.481 56.653 58.100 0.056 0.000 1.314 68 Y CB -0.724 37.718 38.460 -0.029 0.000 1.164 68 Y HN 0.803 9.048 8.280 0.147 0.123 0.509 69 I N 4.101 124.807 120.570 0.227 0.000 2.752 69 I HA -0.246 4.179 4.170 0.200 -0.135 0.287 69 I C -0.383 175.860 176.117 0.209 0.000 1.188 69 I CA 1.754 63.171 61.300 0.195 0.000 1.427 69 I CB 0.704 38.789 38.000 0.143 0.000 1.365 69 I HN 0.040 8.359 8.210 0.182 0.000 0.585 70 I N 6.590 127.283 120.570 0.205 0.000 2.428 70 I HA 0.211 4.518 4.170 0.229 0.000 0.279 70 I C -1.335 174.921 176.117 0.231 0.000 1.040 70 I CA -1.567 59.864 61.300 0.219 0.000 1.171 70 I CB -0.079 38.026 38.000 0.175 0.000 1.312 70 I HN 0.190 8.524 8.210 0.206 0.000 0.470 71 N N 8.392 127.219 118.700 0.212 0.000 2.441 71 N HA -0.147 4.671 4.740 0.129 0.000 0.251 71 N C -0.614 175.035 175.510 0.232 0.000 1.242 71 N CA 1.429 54.581 53.050 0.170 0.000 0.898 71 N CB 0.907 39.467 38.487 0.122 0.000 1.100 71 N HN 0.230 8.730 8.380 0.201 0.000 0.443 72 S N 1.693 117.476 115.700 0.138 0.000 2.415 72 S HA 0.158 4.704 4.470 0.126 0.000 0.313 72 S C -0.401 174.184 174.600 -0.025 0.000 1.067 72 S CA -0.879 57.364 58.200 0.071 0.000 1.099 72 S CB -0.359 62.855 63.200 0.024 0.000 0.991 72 S HN -0.319 8.178 8.310 0.088 -0.134 0.491 73 L N 7.503 128.679 121.223 -0.078 0.000 2.439 73 L HA 0.272 4.589 4.340 -0.038 0.000 0.269 73 L C 0.574 177.381 176.870 -0.104 0.000 1.179 73 L CA -1.787 53.007 54.840 -0.076 0.000 0.828 73 L CB -0.684 41.330 42.059 -0.075 0.000 1.106 73 L HN 0.295 8.459 8.230 -0.110 0.000 0.467 74 P HA -0.015 4.369 4.420 -0.061 0.000 0.223 74 P C -0.228 177.032 177.300 -0.067 0.000 1.151 74 P CA 1.306 64.370 63.100 -0.060 0.000 0.787 74 P CB 0.181 31.858 31.700 -0.039 0.000 0.788 75 N N 1.116 119.771 118.700 -0.074 0.000 2.484 75 N HA -0.024 4.684 4.740 -0.054 0.000 0.245 75 N C -0.736 174.720 175.510 -0.090 0.000 1.184 75 N CA -0.408 52.602 53.050 -0.068 0.000 0.884 75 N CB -1.341 37.111 38.487 -0.058 0.000 1.182 75 N HN -0.257 8.035 8.380 -0.074 0.043 0.493 76 R N -4.803 115.625 120.500 -0.120 0.000 3.405 76 R HA -0.402 3.819 4.340 -0.199 0.000 0.258 76 R C -0.969 175.202 176.300 -0.216 0.000 1.030 76 R CA 1.013 57.018 56.100 -0.157 0.000 0.691 76 R CB -2.936 27.317 30.300 -0.078 0.000 1.093 76 R HN -0.645 7.440 8.270 -0.112 0.117 0.448 77 R N -5.051 115.277 120.500 -0.287 0.000 2.888 77 R HA 0.321 4.532 4.340 -0.216 0.000 0.264 77 R C -2.181 173.883 176.300 -0.393 0.000 1.045 77 R CA -2.073 53.872 56.100 -0.258 0.000 0.962 77 R CB 4.098 34.337 30.300 -0.101 0.000 1.210 77 R HN -0.912 7.191 8.270 -0.266 0.008 0.479 78 F N -1.631 118.379 119.950 0.100 0.000 2.495 78 F HA 0.585 5.330 4.527 0.100 -0.158 0.327 78 F C -0.955 174.921 175.800 0.128 0.000 1.103 78 F CA -1.505 56.571 58.000 0.125 0.000 0.949 78 F CB 3.439 42.545 39.000 0.176 0.000 1.142 78 F HN 0.007 8.399 8.300 0.152 0.000 0.457 79 K N 4.588 125.172 120.400 0.306 0.000 2.464 79 K HA 0.529 5.109 4.320 0.177 -0.154 0.252 79 K C -1.722 175.016 176.600 0.231 0.000 1.000 79 K CA -1.599 54.809 56.287 0.201 0.000 0.951 79 K CB 2.637 35.200 32.500 0.105 0.000 1.183 79 K HN 0.619 9.067 8.250 0.329 0.000 0.445 80 I N 8.230 128.968 120.570 0.281 0.000 2.269 80 I HA 0.266 4.764 4.170 0.244 -0.182 0.293 80 I C -0.073 176.189 176.117 0.240 0.000 1.106 80 I CA -0.718 60.746 61.300 0.272 0.000 1.248 80 I CB 0.227 38.414 38.000 0.312 0.000 1.444 80 I HN -0.208 8.203 8.210 0.335 0.000 0.497 81 G N 9.240 118.161 108.800 0.201 0.000 2.720 81 G HA2 -0.437 3.621 3.960 0.164 0.000 0.293 81 G HA3 -0.437 3.646 3.960 0.205 0.000 0.293 81 G C -0.515 174.460 174.900 0.124 0.000 1.256 81 G CA 1.012 46.217 45.100 0.176 0.000 0.974 81 G HN 0.166 8.571 8.290 0.192 0.000 0.551 82 D N 4.840 125.308 120.400 0.113 0.000 2.538 82 D HA 0.176 4.845 4.640 0.049 0.000 0.231 82 D C -1.198 175.116 176.300 0.022 0.000 1.229 82 D CA -0.450 53.587 54.000 0.062 0.000 0.828 82 D CB 0.772 41.606 40.800 0.056 0.000 1.035 82 D HN 0.096 8.552 8.370 0.143 0.000 0.495 83 Q N -1.134 118.682 119.800 0.027 0.000 2.484 83 Q HA 0.292 4.530 4.340 -0.171 0.000 0.285 83 Q C -2.157 173.730 176.000 -0.188 0.000 1.097 83 Q CA -1.585 54.146 55.803 -0.119 0.000 0.802 83 Q CB 3.690 32.371 28.738 -0.095 0.000 1.444 83 Q HN -0.726 7.527 8.270 0.091 0.071 0.429 84 E N -1.733 118.176 120.200 -0.484 0.000 2.317 84 E HA 0.697 5.132 4.350 -0.123 -0.159 0.270 84 E C -0.811 175.310 176.600 -0.798 0.000 0.885 84 E CA -1.294 54.874 56.400 -0.387 0.000 0.760 84 E CB 3.395 32.960 29.700 -0.225 0.000 1.227 84 E HN 0.122 8.096 8.360 -0.643 0.000 0.434 85 F N -0.324 119.561 119.950 -0.108 0.000 2.824 85 F HA 0.200 4.566 4.527 -0.269 0.000 0.330 85 F C 0.127 175.824 175.800 -0.172 0.000 1.175 85 F CA -0.662 57.224 58.000 -0.191 0.000 0.974 85 F CB 3.197 42.082 39.000 -0.191 0.000 1.430 85 F HN 0.012 8.358 8.300 0.077 0.000 0.507 86 D N -0.434 119.921 120.400 -0.074 0.000 2.194 86 D HA -0.096 4.494 4.640 -0.083 0.000 0.204 86 D C -0.459 175.774 176.300 -0.112 0.000 0.964 86 D CA 2.338 56.216 54.000 -0.204 0.000 0.846 86 D CB 1.176 41.744 40.800 -0.387 0.000 0.962 86 D HN 0.623 8.945 8.370 -0.081 0.000 0.490 87 H N -8.794 110.411 119.070 0.225 0.000 2.838 87 H HA 0.034 4.911 4.556 0.535 0.000 0.269 87 H C -0.573 174.948 175.328 0.322 0.000 1.463 87 H CA -0.944 55.325 56.048 0.367 0.000 1.141 87 H CB 0.685 30.594 29.762 0.245 0.000 1.821 87 H HN -1.023 7.075 8.280 -0.269 0.021 0.544 88 L N 0.151 121.664 121.223 0.483 0.000 1.955 88 L HA -0.128 4.112 4.340 -0.166 0.000 0.213 88 L C -0.447 176.344 176.870 -0.132 0.000 1.072 88 L CA 5.092 59.910 54.840 -0.036 0.000 0.755 88 L CB -1.899 40.053 42.059 -0.179 0.000 0.888 88 L HN 0.429 9.079 8.230 0.701 0.000 0.432 89 P HA -0.091 4.153 4.420 -0.294 0.000 0.244 89 P C -1.508 175.839 177.300 0.078 0.000 1.211 89 P CA 0.587 63.675 63.100 -0.020 0.000 0.760 89 P CB -1.113 30.654 31.700 0.112 0.000 0.961 90 A N -5.284 117.559 122.820 0.037 0.000 2.229 90 A HA 0.118 4.627 4.320 -0.118 -0.260 0.211 90 A C 0.530 177.834 177.584 -0.467 0.000 1.193 90 A CA 0.097 51.986 52.037 -0.246 0.000 0.879 90 A CB 0.810 19.320 19.000 -0.816 0.000 0.911 90 A HN -0.498 7.456 8.150 0.094 0.252 0.492 91 L N -4.213 116.588 121.223 -0.702 0.000 2.286 91 L HA 0.133 2.573 4.340 -3.167 0.000 0.203 91 L C 1.356 177.721 176.870 -0.841 0.000 1.068 91 L CA 2.368 56.233 54.840 -1.625 0.000 0.811 91 L CB 0.487 41.784 42.059 -1.270 0.000 0.989 91 L HN -0.665 7.195 8.230 -0.432 0.111 0.467 92 L N -0.983 119.949 121.223 -0.486 0.000 2.131 92 L HA -0.466 3.710 4.340 -0.273 0.000 0.210 92 L C 2.360 179.108 176.870 -0.203 0.000 1.092 92 L CA 3.577 58.217 54.840 -0.333 0.000 0.759 92 L CB -0.912 40.895 42.059 -0.419 0.000 0.903 92 L HN -0.708 7.233 8.230 -0.481 0.000 0.435 93 E N -3.953 116.100 120.200 -0.246 0.000 2.274 93 E HA -0.326 3.884 4.350 -0.233 0.000 0.194 93 E C 0.474 176.968 176.600 -0.177 0.000 0.996 93 E CA 2.154 58.430 56.400 -0.207 0.000 0.840 93 E CB -0.522 29.075 29.700 -0.172 0.000 0.772 93 E HN 0.262 8.430 8.360 -0.291 0.017 0.491 94 F N -1.526 118.184 119.950 -0.401 0.000 2.615 94 F HA -0.077 4.249 4.527 -0.335 0.000 0.297 94 F C 0.364 175.894 175.800 -0.450 0.000 1.124 94 F CA 1.597 59.353 58.000 -0.407 0.000 1.451 94 F CB 1.413 40.229 39.000 -0.307 0.000 1.103 94 F HN -0.828 7.157 8.300 -0.267 0.155 0.569 95 Y N -1.494 118.675 120.300 -0.219 0.000 2.510 95 Y HA -0.037 4.437 4.550 -0.127 0.000 0.273 95 Y C 1.692 177.443 175.900 -0.247 0.000 1.119 95 Y CA 0.938 58.914 58.100 -0.207 0.000 1.286 95 Y CB -0.275 38.043 38.460 -0.237 0.000 1.061 95 Y HN -0.565 7.452 8.280 -0.169 0.162 0.542 96 K N -0.899 119.448 120.400 -0.087 0.000 2.362 96 K HA -0.318 4.179 4.320 0.012 -0.169 0.202 96 K C 1.097 177.600 176.600 -0.162 0.000 1.045 96 K CA 3.046 59.291 56.287 -0.070 0.000 0.936 96 K CB -0.051 32.404 32.500 -0.075 0.000 0.747 96 K HN -0.432 7.713 8.250 -0.115 0.036 0.467 97 I N -11.525 108.891 120.570 -0.257 0.000 4.124 97 I HA 0.058 4.114 4.170 -0.190 0.000 0.311 97 I C -0.534 175.502 176.117 -0.136 0.000 1.259 97 I CA -0.425 60.730 61.300 -0.242 0.000 1.315 97 I CB 1.373 39.189 38.000 -0.307 0.000 1.223 97 I HN -0.933 7.013 8.210 -0.331 0.065 0.441 98 H N 0.913 119.883 119.070 -0.168 0.000 2.582 98 H HA 0.025 4.654 4.556 0.122 0.000 0.345 98 H C -1.371 173.980 175.328 0.039 0.000 1.104 98 H CA -1.159 54.897 56.048 0.013 0.000 1.390 98 H CB 1.276 31.042 29.762 0.006 0.000 1.461 98 H HN -0.827 7.204 8.280 -0.291 0.074 0.551 99 Y N 0.968 121.376 120.300 0.181 0.000 2.404 99 Y HA -0.051 4.672 4.550 0.074 -0.129 0.344 99 Y C 0.327 176.272 175.900 0.075 0.000 0.970 99 Y CA 0.016 58.173 58.100 0.094 0.000 1.180 99 Y CB -0.683 37.809 38.460 0.052 0.000 1.138 99 Y HN 0.124 8.795 8.280 0.651 0.000 0.510 100 L N 4.726 125.988 121.223 0.066 0.000 1.944 100 L HA -0.415 3.883 4.340 -0.071 0.000 0.218 100 L C 0.827 177.758 176.870 0.102 0.000 1.075 100 L CA 2.761 57.558 54.840 -0.072 0.000 0.767 100 L CB 0.065 41.891 42.059 -0.389 0.000 0.890 100 L HN 0.284 8.494 8.230 -0.033 0.000 0.434 101 D N -4.971 115.514 120.400 0.141 0.000 3.208 101 D HA -0.025 4.689 4.640 0.122 0.000 0.281 101 D C 0.874 177.236 176.300 0.103 0.000 1.328 101 D CA 1.442 55.521 54.000 0.131 0.000 1.102 101 D CB 1.111 41.992 40.800 0.135 0.000 1.267 101 D HN -0.151 8.296 8.370 0.129 0.000 0.405 102 T N -2.338 112.274 114.554 0.096 0.000 3.016 102 T HA 0.221 4.608 4.350 0.061 0.000 0.271 102 T C -0.939 173.856 174.700 0.158 0.000 0.968 102 T CA 0.740 62.886 62.100 0.076 0.000 0.891 102 T CB 0.855 69.726 68.868 0.006 0.000 1.149 102 T HN -0.062 8.233 8.240 0.091 0.000 0.524 103 T N 0.939 115.607 114.554 0.190 0.000 2.681 103 T HA 0.165 4.769 4.350 0.422 0.000 0.296 103 T C -2.365 172.359 174.700 0.041 0.000 1.157 103 T CA -1.334 60.891 62.100 0.207 0.000 1.025 103 T CB 1.259 70.168 68.868 0.069 0.000 1.441 103 T HN -0.454 7.871 8.240 0.141 0.000 0.504 104 T N -1.703 112.756 114.554 -0.158 0.000 2.888 104 T HA 0.216 4.430 4.350 -0.226 0.000 0.288 104 T C -1.300 173.316 174.700 -0.139 0.000 1.063 104 T CA -2.474 59.463 62.100 -0.272 0.000 1.010 104 T CB 2.687 71.215 68.868 -0.567 0.000 1.214 104 T HN -0.059 8.121 8.240 -0.100 0.000 0.533 105 L N 1.413 122.555 121.223 -0.135 0.000 2.325 105 L HA 0.074 4.546 4.340 -0.033 -0.152 0.284 105 L C 0.572 177.473 176.870 0.052 0.000 1.089 105 L CA -0.161 54.633 54.840 -0.075 0.000 0.836 105 L CB -0.844 41.055 42.059 -0.267 0.000 1.184 105 L HN -0.028 8.110 8.230 -0.154 0.000 0.444 106 I N 2.301 122.909 120.570 0.063 0.000 2.405 106 I HA -0.138 4.105 4.170 0.123 0.000 0.236 106 I C -0.044 176.112 176.117 0.065 0.000 1.071 106 I CA 0.892 62.244 61.300 0.087 0.000 1.398 106 I CB 0.603 38.634 38.000 0.051 0.000 1.162 106 I HN -0.473 7.774 8.210 0.062 0.000 0.432 107 E N -5.619 114.518 120.200 -0.106 0.000 2.392 107 E HA 0.482 4.445 4.350 -0.645 0.000 0.279 107 E C -3.113 173.140 176.600 -0.578 0.000 0.964 107 E CA -3.183 53.018 56.400 -0.331 0.000 0.777 107 E CB 1.836 31.489 29.700 -0.077 0.000 1.249 107 E HN -0.513 7.812 8.360 -0.058 0.000 0.449 108 P HA 0.202 3.835 4.420 -1.699 -0.232 0.271 108 P C -0.493 176.520 177.300 -0.477 0.000 1.216 108 P CA -0.717 61.754 63.100 -1.048 0.000 0.776 108 P CB 0.864 32.112 31.700 -0.752 0.000 0.881 109 A N 3.227 125.809 122.820 -0.397 0.000 2.536 109 A HA -0.132 4.080 4.320 -0.179 0.000 0.234 109 A C -1.473 176.014 177.584 -0.162 0.000 1.076 109 A CA -0.653 51.256 52.037 -0.214 0.000 0.769 109 A CB -0.579 18.324 19.000 -0.162 0.000 1.020 109 A HN 0.242 8.097 8.150 -0.493 0.000 0.508 110 P HA -0.026 4.346 4.420 -0.081 0.000 0.271 110 P C -0.028 177.222 177.300 -0.083 0.000 1.218 110 P CA -0.189 62.861 63.100 -0.085 0.000 0.780 110 P CB 0.472 32.134 31.700 -0.064 0.000 0.901 111 R N 0.000 120.455 120.500 -0.074 0.000 2.786 111 R HA 0.000 4.287 4.340 -0.089 0.000 0.208 111 R CA 0.000 56.055 56.100 -0.075 0.000 0.921 111 R CB 0.000 30.263 30.300 -0.062 0.000 0.687 111 R HN 0.000 8.230 8.270 -0.067 0.000 0.535