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 2knh_1_A DATA FIRST_RESID -5 DATA SEQUENCE GAMGSXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXGARQLSKL KRFLTTLQQF GNDISPEIGE DATA SEQUENCE RVRTLVLGLV NSTLTIEEFH SKLQEATNFP LRPFVIPFLK ANLPLLQREL DATA SEQUENCE LHCARLAKQN PAQYLAQHEQ 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 -5 G HA2 0.000 nan 3.960 nan 0.000 0.244 -5 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 -5 G C 0.000 174.899 174.900 -0.002 0.000 0.946 -5 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 -4 A N -0.455 122.363 122.820 -0.003 0.000 2.263 -4 A HA 0.394 4.712 4.320 -0.004 0.000 0.318 -4 A C -0.545 177.036 177.584 -0.005 0.000 1.111 -4 A CA -0.574 51.461 52.037 -0.004 0.000 0.901 -4 A CB 1.278 20.274 19.000 -0.006 0.000 1.280 -4 A HN -0.014 8.134 8.150 -0.003 0.000 0.503 -3 M N 1.740 121.336 119.600 -0.008 0.000 2.060 -3 M HA 0.080 4.557 4.480 -0.004 0.000 0.342 -3 M C -0.304 175.986 176.300 -0.017 0.000 1.031 -3 M CA 0.301 55.597 55.300 -0.008 0.000 0.981 -3 M CB -0.612 31.986 32.600 -0.004 0.000 1.376 -3 M HN 0.127 8.412 8.290 -0.009 0.000 0.397 -2 G N 3.839 112.629 108.800 -0.016 0.000 2.491 -2 G HA2 -0.070 3.875 3.960 -0.024 0.000 0.232 -2 G HA3 -0.070 3.868 3.960 -0.036 0.000 0.232 -2 G C -1.197 173.693 174.900 -0.017 0.000 1.609 -2 G CA -0.354 44.731 45.100 -0.024 0.000 0.880 -2 G HN 0.528 8.813 8.290 -0.010 0.000 0.515 268 A N 1.308 124.124 122.820 -0.007 0.000 2.066 268 A HA -0.151 4.168 4.320 -0.002 0.000 0.218 268 A C 0.603 178.192 177.584 0.007 0.000 1.157 268 A CA 1.719 53.755 52.037 -0.003 0.000 0.670 268 A CB -0.028 18.967 19.000 -0.007 0.000 0.804 268 A HN 0.155 8.230 8.150 -0.010 0.069 0.453 269 R N -1.956 118.550 120.500 0.009 0.000 2.075 269 R HA -0.283 4.070 4.340 0.023 0.000 0.230 269 R C 2.667 178.986 176.300 0.032 0.000 1.140 269 R CA 2.430 58.541 56.100 0.020 0.000 0.928 269 R CB -0.617 29.694 30.300 0.018 0.000 0.834 269 R HN -0.511 7.726 8.270 0.003 0.035 0.429 270 Q N -0.934 118.879 119.800 0.022 0.000 2.152 270 Q HA -0.273 4.103 4.340 0.060 0.000 0.206 270 Q C 2.451 178.480 176.000 0.048 0.000 0.985 270 Q CA 2.532 58.352 55.803 0.029 0.000 0.863 270 Q CB -0.908 27.814 28.738 -0.025 0.000 0.904 270 Q HN 0.025 8.299 8.270 0.007 0.000 0.422 271 L N -1.615 119.626 121.223 0.030 0.000 2.263 271 L HA -0.321 4.043 4.340 0.039 0.000 0.216 271 L C 2.267 179.178 176.870 0.068 0.000 1.111 271 L CA 2.646 57.510 54.840 0.040 0.000 0.773 271 L CB -1.074 40.999 42.059 0.024 0.000 0.906 271 L HN -0.374 7.851 8.230 0.016 0.014 0.439 272 S N -1.152 114.591 115.700 0.071 0.000 2.356 272 S HA -0.317 4.194 4.470 0.068 0.000 0.223 272 S C 1.843 176.516 174.600 0.122 0.000 1.032 272 S CA 3.970 62.219 58.200 0.081 0.000 1.005 272 S CB -0.096 63.145 63.200 0.069 0.000 0.867 272 S HN 0.170 8.343 8.310 0.060 0.172 0.449 273 K N 1.089 121.588 120.400 0.165 0.000 2.076 273 K HA -0.167 4.278 4.320 0.208 0.000 0.204 273 K C 2.207 179.006 176.600 0.332 0.000 1.051 273 K CA 2.589 59.023 56.287 0.245 0.000 0.949 273 K CB -0.538 32.153 32.500 0.318 0.000 0.726 273 K HN -0.484 7.856 8.250 0.150 0.000 0.443 274 L N 0.233 121.629 121.223 0.288 0.000 2.005 274 L HA -0.226 4.380 4.340 0.442 0.000 0.207 274 L C 1.841 178.850 176.870 0.232 0.000 1.072 274 L CA 3.383 58.392 54.840 0.282 0.000 0.744 274 L CB -1.289 40.840 42.059 0.116 0.000 0.895 274 L HN 0.270 8.627 8.230 0.212 0.000 0.433 275 K N -1.505 118.986 120.400 0.152 0.000 2.209 275 K HA -0.321 4.064 4.320 0.108 0.000 0.204 275 K C 2.688 179.356 176.600 0.115 0.000 1.048 275 K CA 2.883 59.238 56.287 0.113 0.000 0.940 275 K CB -0.238 32.306 32.500 0.074 0.000 0.729 275 K HN -0.041 8.176 8.250 0.130 0.111 0.451 276 R N -0.879 119.707 120.500 0.143 0.000 2.057 276 R HA -0.193 4.185 4.340 0.063 0.000 0.224 276 R C 2.189 178.566 176.300 0.129 0.000 1.136 276 R CA 2.394 58.561 56.100 0.113 0.000 0.968 276 R CB -0.210 30.159 30.300 0.115 0.000 0.863 276 R HN -0.829 7.428 8.270 0.167 0.113 0.433 277 F N 1.091 121.078 119.950 0.062 0.000 2.065 277 F HA -0.374 4.151 4.527 -0.003 0.000 0.298 277 F C 2.128 177.940 175.800 0.020 0.000 1.112 277 F CA 3.858 61.885 58.000 0.044 0.000 1.212 277 F CB -0.003 39.071 39.000 0.122 0.000 0.975 277 F HN 0.501 8.908 8.300 0.395 0.131 0.476 278 L N -4.613 116.740 121.223 0.217 0.000 2.081 278 L HA -0.512 3.882 4.340 0.090 0.000 0.212 278 L C 2.008 178.856 176.870 -0.037 0.000 1.080 278 L CA 3.421 58.325 54.840 0.107 0.000 0.754 278 L CB -0.945 41.227 42.059 0.189 0.000 0.893 278 L HN -0.095 8.340 8.230 0.342 0.000 0.433 279 T N -4.703 109.826 114.554 -0.042 0.000 2.929 279 T HA -0.318 3.991 4.350 -0.068 0.000 0.271 279 T C 1.919 176.508 174.700 -0.185 0.000 1.085 279 T CA 3.904 65.951 62.100 -0.088 0.000 1.125 279 T CB -0.227 68.605 68.868 -0.060 0.000 0.874 279 T HN -0.243 7.882 8.240 0.009 0.120 0.494 280 T N 0.001 114.390 114.554 -0.275 0.000 2.866 280 T HA 0.037 4.139 4.350 -0.412 0.000 0.250 280 T C 1.934 176.365 174.700 -0.448 0.000 1.033 280 T CA 3.647 65.497 62.100 -0.418 0.000 1.145 280 T CB 0.692 69.274 68.868 -0.477 0.000 0.866 280 T HN -0.168 7.750 8.240 -0.268 0.161 0.434 281 L N -1.125 119.906 121.223 -0.320 0.000 2.201 281 L HA -0.119 4.447 4.340 0.378 0.000 0.212 281 L C 1.793 178.595 176.870 -0.112 0.000 1.105 281 L CA 2.227 57.003 54.840 -0.107 0.000 0.775 281 L CB -1.290 40.527 42.059 -0.403 0.000 0.913 281 L HN -0.695 7.283 8.230 -0.420 0.000 0.440 282 Q N -1.332 118.377 119.800 -0.152 0.000 2.096 282 Q HA -0.480 3.806 4.340 -0.089 0.000 0.204 282 Q C 2.583 178.524 176.000 -0.099 0.000 0.982 282 Q CA 3.417 59.158 55.803 -0.104 0.000 0.850 282 Q CB -0.025 28.666 28.738 -0.079 0.000 0.901 282 Q HN 0.107 8.242 8.270 -0.178 0.028 0.422 283 Q N -1.586 118.118 119.800 -0.160 0.000 2.245 283 Q HA -0.178 4.098 4.340 -0.107 0.000 0.201 283 Q C 2.462 178.389 176.000 -0.121 0.000 0.955 283 Q CA 2.266 57.972 55.803 -0.162 0.000 0.870 283 Q CB -0.812 27.787 28.738 -0.231 0.000 0.945 283 Q HN -0.548 7.591 8.270 -0.217 0.000 0.461 284 F N 2.094 121.962 119.950 -0.137 0.000 2.236 284 F HA -0.248 4.211 4.527 -0.112 0.000 0.302 284 F C 0.712 176.451 175.800 -0.102 0.000 1.073 284 F CA 2.073 59.995 58.000 -0.129 0.000 1.336 284 F CB -0.173 38.725 39.000 -0.169 0.000 1.040 284 F HN -0.431 7.638 8.300 -0.161 0.135 0.507 285 G N -5.492 103.355 108.800 0.079 0.000 4.110 285 G HA2 0.143 4.123 3.960 0.033 0.000 0.292 285 G HA3 0.143 4.403 3.960 0.006 -0.297 0.292 285 G C -1.350 173.547 174.900 -0.004 0.000 1.020 285 G CA -0.394 44.721 45.100 0.024 0.000 0.808 285 G HN -0.617 7.659 8.290 0.042 0.040 0.474 286 N N 0.893 119.583 118.700 -0.016 0.000 2.466 286 N HA -0.081 4.644 4.740 -0.024 0.000 0.211 286 N C -0.792 174.707 175.510 -0.019 0.000 1.256 286 N CA 0.852 53.887 53.050 -0.026 0.000 0.840 286 N CB 0.157 38.618 38.487 -0.044 0.000 1.079 286 N HN -0.290 7.936 8.380 -0.018 0.144 0.466 287 D N -2.567 117.827 120.400 -0.010 0.000 2.539 287 D HA 0.117 4.751 4.640 -0.011 0.000 0.232 287 D C -0.126 176.171 176.300 -0.004 0.000 1.256 287 D CA -0.129 53.866 54.000 -0.008 0.000 0.810 287 D CB 0.905 41.702 40.800 -0.005 0.000 1.090 287 D HN -0.119 8.104 8.370 -0.005 0.144 0.519 288 I N -0.404 120.163 120.570 -0.005 0.000 2.296 288 I HA -0.181 3.987 4.170 -0.003 0.000 0.242 288 I C 0.064 176.179 176.117 -0.003 0.000 1.087 288 I CA 2.017 63.314 61.300 -0.004 0.000 1.393 288 I CB 1.012 39.008 38.000 -0.006 0.000 1.093 288 I HN -0.634 7.572 8.210 -0.006 0.000 0.421 289 S N -5.880 109.818 115.700 -0.004 0.000 2.627 289 S HA 0.229 4.697 4.470 -0.002 0.000 0.268 289 S C -2.147 172.452 174.600 -0.002 0.000 1.130 289 S CA -1.372 56.827 58.200 -0.002 0.000 0.819 289 S CB -0.071 63.130 63.200 0.002 0.000 1.100 289 S HN -0.614 7.693 8.310 -0.006 0.000 0.465 290 P HA -0.015 4.404 4.420 -0.002 0.000 0.239 290 P C -0.805 176.497 177.300 0.004 0.000 1.184 290 P CA 1.335 64.436 63.100 0.001 0.000 0.760 290 P CB 0.265 31.966 31.700 0.002 0.000 0.884 291 E N -3.517 116.686 120.200 0.006 0.000 2.340 291 E HA -0.032 4.326 4.350 0.014 0.000 0.198 291 E C 1.320 177.924 176.600 0.006 0.000 0.961 291 E CA 0.917 57.323 56.400 0.011 0.000 0.905 291 E CB 0.280 29.991 29.700 0.018 0.000 0.884 291 E HN -0.138 8.111 8.360 0.004 0.114 0.491 292 I N 1.460 122.029 120.570 -0.002 0.000 2.202 292 I HA -0.355 3.806 4.170 -0.015 0.000 0.242 292 I C 1.841 177.949 176.117 -0.015 0.000 1.091 292 I CA 1.888 63.180 61.300 -0.013 0.000 1.368 292 I CB -0.789 37.200 38.000 -0.017 0.000 1.058 292 I HN -0.340 7.764 8.210 -0.002 0.105 0.410 293 G N -1.956 106.837 108.800 -0.011 0.000 2.485 293 G HA2 -0.452 3.498 3.960 -0.016 0.000 0.221 293 G HA3 -0.452 3.503 3.960 -0.009 0.000 0.221 293 G C 1.239 176.138 174.900 -0.001 0.000 1.115 293 G CA 2.574 47.668 45.100 -0.010 0.000 0.751 293 G HN -0.462 7.823 8.290 -0.009 0.000 0.567 294 E N 0.176 120.379 120.200 0.004 0.000 2.122 294 E HA -0.152 4.207 4.350 0.017 0.000 0.190 294 E C 1.921 178.530 176.600 0.016 0.000 0.977 294 E CA 2.367 58.776 56.400 0.015 0.000 0.820 294 E CB -0.164 29.548 29.700 0.021 0.000 0.770 294 E HN -0.102 8.162 8.360 0.003 0.098 0.462 295 R N -0.138 120.364 120.500 0.003 0.000 2.070 295 R HA -0.292 4.049 4.340 0.001 0.000 0.232 295 R C 2.389 178.675 176.300 -0.024 0.000 1.138 295 R CA 3.271 59.363 56.100 -0.013 0.000 0.936 295 R CB -0.215 30.065 30.300 -0.033 0.000 0.839 295 R HN 0.310 8.353 8.270 -0.000 0.227 0.429 296 V N -1.793 118.100 119.914 -0.035 0.000 2.324 296 V HA -0.480 3.585 4.120 -0.092 0.000 0.250 296 V C 1.735 177.844 176.094 0.025 0.000 1.060 296 V CA 4.644 66.921 62.300 -0.039 0.000 1.042 296 V CB -0.689 31.109 31.823 -0.041 0.000 0.650 296 V HN 0.649 8.711 8.190 -0.034 0.108 0.450 297 R N -1.338 119.180 120.500 0.030 0.000 2.075 297 R HA -0.306 4.073 4.340 0.067 0.000 0.232 297 R C 2.224 178.568 176.300 0.073 0.000 1.126 297 R CA 3.552 59.684 56.100 0.053 0.000 0.963 297 R CB -0.248 30.073 30.300 0.035 0.000 0.858 297 R HN -0.695 7.580 8.270 0.014 0.004 0.435 298 T N 1.423 116.013 114.554 0.060 0.000 2.857 298 T HA -0.237 4.156 4.350 0.072 0.000 0.266 298 T C 1.961 176.728 174.700 0.111 0.000 1.048 298 T CA 4.426 66.570 62.100 0.073 0.000 1.139 298 T CB -0.233 68.672 68.868 0.062 0.000 0.874 298 T HN 0.040 8.109 8.240 0.041 0.195 0.455 299 L N 0.574 121.860 121.223 0.105 0.000 2.017 299 L HA -0.434 4.006 4.340 0.167 0.000 0.208 299 L C 1.804 178.988 176.870 0.523 0.000 1.073 299 L CA 3.611 58.559 54.840 0.182 0.000 0.745 299 L CB -0.460 41.517 42.059 -0.137 0.000 0.894 299 L HN 0.602 8.750 8.230 0.052 0.113 0.432 300 V N -1.102 119.121 119.914 0.514 0.000 2.295 300 V HA -0.476 3.955 4.120 0.518 0.000 0.246 300 V C 1.923 178.126 176.094 0.182 0.000 1.049 300 V CA 4.791 67.346 62.300 0.425 0.000 1.024 300 V CB -0.345 31.652 31.823 0.291 0.000 0.648 300 V HN -0.476 7.915 8.190 0.336 0.000 0.447 301 L N -3.975 117.331 121.223 0.139 0.000 2.191 301 L HA -0.169 4.203 4.340 0.055 0.000 0.212 301 L C 1.847 178.759 176.870 0.070 0.000 1.103 301 L CA 2.735 57.621 54.840 0.077 0.000 0.769 301 L CB -1.614 40.479 42.059 0.056 0.000 0.908 301 L HN -0.503 7.816 8.230 0.149 0.000 0.438 302 G N -0.638 108.232 108.800 0.116 0.000 2.404 302 G HA2 -0.330 3.670 3.960 0.066 0.000 0.214 302 G HA3 -0.330 3.750 3.960 0.140 -0.036 0.214 302 G C 0.527 175.485 174.900 0.097 0.000 1.189 302 G CA 1.771 46.936 45.100 0.108 0.000 0.789 302 G HN 0.087 8.255 8.290 0.159 0.218 0.533 303 L N 0.931 122.230 121.223 0.128 0.000 2.127 303 L HA -0.256 4.120 4.340 0.060 0.000 0.211 303 L C 1.783 178.633 176.870 -0.034 0.000 1.089 303 L CA 2.575 57.431 54.840 0.027 0.000 0.757 303 L CB 0.257 42.220 42.059 -0.159 0.000 0.899 303 L HN -0.154 8.210 8.230 0.222 0.000 0.434 304 V N -7.542 112.358 119.914 -0.023 0.000 2.878 304 V HA -0.189 3.902 4.120 -0.050 0.000 0.250 304 V C 0.947 177.033 176.094 -0.014 0.000 1.075 304 V CA 2.350 64.632 62.300 -0.029 0.000 1.096 304 V CB -0.481 31.330 31.823 -0.021 0.000 0.724 304 V HN -0.532 7.637 8.190 0.007 0.026 0.467 305 N N 0.955 119.653 118.700 -0.003 0.000 2.515 305 N HA -0.027 4.701 4.740 -0.020 0.000 0.191 305 N C -0.200 175.304 175.510 -0.009 0.000 1.182 305 N CA 0.488 53.529 53.050 -0.015 0.000 0.879 305 N CB -0.636 37.834 38.487 -0.029 0.000 0.984 305 N HN -0.249 8.032 8.380 0.011 0.106 0.453 306 S N -4.803 110.899 115.700 0.002 0.000 3.261 306 S HA -0.387 4.087 4.470 0.007 0.000 0.287 306 S C 0.062 174.686 174.600 0.041 0.000 1.281 306 S CA 1.984 60.191 58.200 0.013 0.000 1.053 306 S CB -0.917 62.287 63.200 0.006 0.000 1.251 306 S HN -0.254 7.944 8.310 -0.002 0.111 0.659 307 T N 0.198 114.784 114.554 0.053 0.000 3.060 307 T HA 0.058 4.485 4.350 0.128 0.000 0.249 307 T C -0.283 174.488 174.700 0.119 0.000 1.079 307 T CA 0.645 62.807 62.100 0.104 0.000 1.013 307 T CB 0.534 69.462 68.868 0.100 0.000 0.975 307 T HN -0.104 8.095 8.240 0.038 0.064 0.518 308 L N -1.380 119.903 121.223 0.099 0.000 2.535 308 L HA 0.276 4.691 4.340 0.125 0.000 0.259 308 L C -1.857 175.066 176.870 0.088 0.000 1.263 308 L CA -1.046 53.866 54.840 0.121 0.000 1.282 308 L CB 2.731 44.901 42.059 0.184 0.000 1.901 308 L HN -0.715 7.511 8.230 0.076 0.049 0.572 309 T N -3.586 111.034 114.554 0.110 0.000 2.827 309 T HA 0.306 4.669 4.350 0.022 0.000 0.328 309 T C -0.061 174.698 174.700 0.098 0.000 1.598 309 T CA -0.809 61.329 62.100 0.063 0.000 1.043 309 T CB 2.255 71.150 68.868 0.045 0.000 1.447 309 T HN -0.367 7.977 8.240 0.174 0.000 0.491 310 I N 4.207 124.787 120.570 0.016 0.000 2.127 310 I HA -0.493 3.717 4.170 0.065 0.000 0.241 310 I C 1.341 177.474 176.117 0.026 0.000 1.075 310 I CA 4.727 66.024 61.300 -0.005 0.000 1.334 310 I CB -0.051 37.857 38.000 -0.154 0.000 1.040 310 I HN 0.548 8.742 8.210 -0.027 0.000 0.405 311 E N -1.536 118.652 120.200 -0.021 0.000 2.160 311 E HA -0.399 3.910 4.350 -0.067 0.000 0.195 311 E C 2.315 178.943 176.600 0.047 0.000 0.991 311 E CA 3.424 59.813 56.400 -0.018 0.000 0.810 311 E CB -0.817 28.871 29.700 -0.021 0.000 0.742 311 E HN 0.373 8.713 8.360 -0.034 0.000 0.466 312 E N -0.666 119.587 120.200 0.089 0.000 2.042 312 E HA -0.177 4.213 4.350 0.066 0.000 0.189 312 E C 1.795 178.492 176.600 0.161 0.000 0.974 312 E CA 2.406 58.868 56.400 0.103 0.000 0.806 312 E CB -0.165 29.594 29.700 0.099 0.000 0.769 312 E HN -0.162 8.139 8.360 0.085 0.110 0.451 313 F N 2.209 122.209 119.950 0.083 0.000 2.065 313 F HA -0.510 4.088 4.527 0.118 0.000 0.298 313 F C 2.191 178.100 175.800 0.181 0.000 1.112 313 F CA 4.318 62.404 58.000 0.142 0.000 1.212 313 F CB 0.055 39.166 39.000 0.185 0.000 0.975 313 F HN 0.874 9.255 8.300 0.348 0.128 0.476 314 H N -2.810 116.332 119.070 0.119 0.000 2.353 314 H HA -0.335 3.906 4.556 -0.525 0.000 0.300 314 H C 2.560 177.835 175.328 -0.089 0.000 1.090 314 H CA 4.125 59.961 56.048 -0.354 0.000 1.327 314 H CB -0.331 29.007 29.762 -0.707 0.000 1.383 314 H HN 0.323 8.920 8.280 0.529 0.000 0.508 315 S N -1.234 114.513 115.700 0.080 0.000 2.368 315 S HA -0.248 4.252 4.470 0.049 0.000 0.225 315 S C 1.340 175.960 174.600 0.033 0.000 1.030 315 S CA 2.753 60.983 58.200 0.050 0.000 0.999 315 S CB 0.066 63.287 63.200 0.035 0.000 0.844 315 S HN -0.523 7.782 8.310 0.104 0.068 0.459 316 K N 0.693 121.098 120.400 0.009 0.000 2.076 316 K HA -0.134 4.166 4.320 -0.034 0.000 0.204 316 K C 2.429 178.989 176.600 -0.066 0.000 1.051 316 K CA 2.328 58.590 56.287 -0.042 0.000 0.949 316 K CB 0.199 32.654 32.500 -0.075 0.000 0.726 316 K HN 0.152 8.295 8.250 0.025 0.121 0.443 317 L N -0.787 120.377 121.223 -0.099 0.000 2.263 317 L HA -0.434 3.780 4.340 -0.211 0.000 0.216 317 L C 1.436 178.286 176.870 -0.033 0.000 1.111 317 L CA 3.216 57.976 54.840 -0.133 0.000 0.773 317 L CB -0.293 41.663 42.059 -0.172 0.000 0.906 317 L HN 0.585 8.630 8.230 -0.114 0.117 0.439 318 Q N -1.008 118.825 119.800 0.055 0.000 2.234 318 Q HA -0.386 4.058 4.340 0.049 -0.075 0.206 318 Q C 2.668 178.655 176.000 -0.022 0.000 0.980 318 Q CA 2.844 58.671 55.803 0.040 0.000 0.869 318 Q CB -0.854 27.920 28.738 0.060 0.000 0.912 318 Q HN -0.126 8.144 8.270 0.080 0.049 0.436 319 E N 0.215 120.397 120.200 -0.031 0.000 2.033 319 E HA -0.221 4.111 4.350 -0.030 0.000 0.189 319 E C 1.108 177.681 176.600 -0.045 0.000 0.979 319 E CA 2.211 58.589 56.400 -0.036 0.000 0.802 319 E CB -0.160 29.520 29.700 -0.035 0.000 0.763 319 E HN 0.090 8.290 8.360 -0.031 0.142 0.449 320 A N -3.628 119.155 122.820 -0.062 0.000 1.903 320 A HA -0.028 4.266 4.320 -0.042 0.000 0.213 320 A C 0.673 178.219 177.584 -0.064 0.000 1.185 320 A CA 2.561 54.562 52.037 -0.061 0.000 0.628 320 A CB 0.815 19.771 19.000 -0.073 0.000 0.830 320 A HN -0.334 7.771 8.150 -0.074 0.000 0.446 321 T N -5.054 109.440 114.554 -0.100 0.000 3.010 321 T HA 0.183 4.587 4.350 -0.036 -0.075 0.257 321 T C -0.498 174.126 174.700 -0.127 0.000 1.020 321 T CA -0.868 61.169 62.100 -0.106 0.000 0.938 321 T CB 2.046 70.785 68.868 -0.216 0.000 1.049 321 T HN 0.231 8.279 8.240 -0.119 0.121 0.522 322 N N 1.021 119.644 118.700 -0.128 0.000 2.573 322 N HA -0.385 4.438 4.740 -0.092 -0.138 0.275 322 N C -1.729 173.675 175.510 -0.178 0.000 1.208 322 N CA 1.084 54.036 53.050 -0.163 0.000 0.688 322 N CB -0.828 37.492 38.487 -0.279 0.000 0.882 322 N HN -0.074 8.162 8.380 -0.094 0.088 0.548 323 F N -0.179 119.698 119.950 -0.121 0.000 2.710 323 F HA 0.176 4.673 4.527 -0.050 0.000 0.298 323 F C -1.968 173.817 175.800 -0.025 0.000 1.137 323 F CA -0.420 57.542 58.000 -0.063 0.000 1.444 323 F CB -0.667 38.297 39.000 -0.060 0.000 1.111 323 F HN 0.408 8.865 8.300 0.122 -0.083 0.580 324 P HA -0.085 4.397 4.420 0.102 0.000 0.258 324 P C -1.380 175.942 177.300 0.036 0.000 1.563 324 P CA 0.931 64.078 63.100 0.079 0.000 1.241 324 P CB -1.417 30.293 31.700 0.017 0.000 1.811 325 L N 1.028 122.305 121.223 0.090 0.000 2.786 325 L HA 0.417 4.754 4.340 -0.005 0.000 0.221 325 L C -0.645 176.231 176.870 0.010 0.000 1.721 325 L CA -1.209 53.654 54.840 0.039 0.000 2.738 325 L CB 0.221 42.323 42.059 0.071 0.000 2.544 325 L HN -0.431 7.880 8.230 0.163 0.017 0.746 326 R N -0.199 120.257 120.500 -0.073 0.000 2.458 326 R HA 0.121 4.414 4.340 -0.078 0.000 0.303 326 R C -0.565 175.624 176.300 -0.185 0.000 1.013 326 R CA -1.442 54.501 56.100 -0.262 0.000 1.026 326 R CB -0.583 29.194 30.300 -0.871 0.000 0.948 326 R HN 0.088 8.332 8.270 -0.043 0.000 0.417 327 P HA -0.132 4.332 4.420 0.073 0.000 0.224 327 P C -0.966 176.440 177.300 0.176 0.000 1.142 327 P CA 1.641 64.820 63.100 0.130 0.000 0.778 327 P CB 0.080 31.893 31.700 0.189 0.000 0.764 328 F N -9.275 110.693 119.950 0.031 0.000 2.639 328 F HA 0.381 4.910 4.527 0.005 0.000 0.302 328 F C -0.037 175.781 175.800 0.031 0.000 1.097 328 F CA -2.721 55.291 58.000 0.019 0.000 1.294 328 F CB -0.838 38.172 39.000 0.018 0.000 1.027 328 F HN -0.637 7.527 8.300 -0.084 0.086 0.550 329 V N 3.051 122.816 119.914 -0.248 0.000 2.407 329 V HA -0.367 3.583 4.120 -0.284 0.000 0.245 329 V C 0.320 176.408 176.094 -0.010 0.000 1.041 329 V CA 4.341 66.551 62.300 -0.151 0.000 1.040 329 V CB 0.642 32.468 31.823 0.004 0.000 0.671 329 V HN 0.270 8.145 8.190 -0.228 0.178 0.455 330 I N -0.150 120.287 120.570 -0.222 0.000 2.286 330 I HA -0.121 2.865 4.170 -1.973 0.000 0.248 330 I C -1.703 174.156 176.117 -0.430 0.000 1.115 330 I CA 3.498 64.360 61.300 -0.729 0.000 1.392 330 I CB -1.502 36.221 38.000 -0.461 0.000 1.065 330 I HN 0.013 8.152 8.210 -0.119 0.000 0.418 331 P HA -0.136 4.211 4.420 -0.122 0.000 0.222 331 P C 1.025 178.301 177.300 -0.041 0.000 1.153 331 P CA 2.169 65.224 63.100 -0.076 0.000 0.798 331 P CB -0.753 30.957 31.700 0.017 0.000 0.796 332 F N -0.672 119.200 119.950 -0.131 0.000 2.069 332 F HA -0.288 4.209 4.527 -0.050 0.000 0.298 332 F C 0.963 176.695 175.800 -0.114 0.000 1.113 332 F CA 2.651 60.593 58.000 -0.097 0.000 1.214 332 F CB -0.646 38.286 39.000 -0.113 0.000 0.978 332 F HN -1.016 7.282 8.300 0.196 0.120 0.474 333 L N -0.674 119.959 121.223 -0.985 0.000 2.129 333 L HA -0.384 3.388 4.340 -1.530 -0.350 0.212 333 L C 2.182 178.743 176.870 -0.516 0.000 1.087 333 L CA 2.727 56.978 54.840 -0.981 0.000 0.757 333 L CB -0.336 41.462 42.059 -0.435 0.000 0.896 333 L HN -0.592 7.435 8.230 -0.338 0.000 0.434 334 K N -2.471 117.721 120.400 -0.346 0.000 2.148 334 K HA -0.319 3.880 4.320 -0.201 0.000 0.204 334 K C 0.836 177.326 176.600 -0.183 0.000 1.050 334 K CA 2.661 58.818 56.287 -0.217 0.000 0.942 334 K CB -0.421 31.987 32.500 -0.153 0.000 0.724 334 K HN -0.530 7.395 8.250 -0.332 0.126 0.446 335 A N -2.167 120.539 122.820 -0.191 0.000 1.935 335 A HA -0.035 4.229 4.320 -0.093 0.000 0.214 335 A C 1.130 178.626 177.584 -0.148 0.000 1.178 335 A CA 2.232 54.193 52.037 -0.126 0.000 0.640 335 A CB 0.222 19.182 19.000 -0.066 0.000 0.825 335 A HN -0.227 7.651 8.150 -0.227 0.136 0.447 336 N N -3.001 115.549 118.700 -0.251 0.000 2.422 336 N HA 0.011 4.673 4.740 -0.130 0.000 0.181 336 N C 1.671 177.056 175.510 -0.208 0.000 1.080 336 N CA 1.314 54.231 53.050 -0.222 0.000 0.893 336 N CB 0.150 38.458 38.487 -0.298 0.000 0.973 336 N HN -0.413 7.740 8.380 -0.378 0.000 0.456 337 L N 1.922 123.003 121.223 -0.237 0.000 2.043 337 L HA -0.059 4.159 4.340 -0.203 0.000 0.212 337 L C -1.461 175.339 176.870 -0.118 0.000 1.075 337 L CA 4.545 59.274 54.840 -0.186 0.000 0.752 337 L CB -2.565 39.387 42.059 -0.178 0.000 0.891 337 L HN 0.488 8.430 8.230 -0.276 0.122 0.432 338 P HA -0.213 4.174 4.420 -0.055 0.000 0.217 338 P C 2.156 179.426 177.300 -0.050 0.000 1.148 338 P CA 3.122 66.185 63.100 -0.062 0.000 0.828 338 P CB -0.495 31.172 31.700 -0.054 0.000 0.783 339 L N -4.202 116.988 121.223 -0.056 0.000 2.049 339 L HA -0.277 4.047 4.340 -0.027 0.000 0.203 339 L C 1.951 178.799 176.870 -0.036 0.000 1.074 339 L CA 2.927 57.744 54.840 -0.039 0.000 0.749 339 L CB -0.473 41.564 42.059 -0.036 0.000 0.907 339 L HN -0.617 7.443 8.230 -0.074 0.126 0.439 340 L N -3.671 117.519 121.223 -0.055 0.000 2.083 340 L HA -0.366 3.956 4.340 -0.030 0.000 0.209 340 L C 2.902 179.748 176.870 -0.040 0.000 1.083 340 L CA 2.871 57.681 54.840 -0.049 0.000 0.752 340 L CB -1.046 40.968 42.059 -0.077 0.000 0.899 340 L HN -0.386 7.798 8.230 -0.078 0.000 0.433 341 Q N -1.479 118.292 119.800 -0.048 0.000 2.033 341 Q HA -0.250 4.070 4.340 -0.033 0.000 0.196 341 Q C 2.101 178.092 176.000 -0.014 0.000 0.970 341 Q CA 3.346 59.128 55.803 -0.035 0.000 0.828 341 Q CB 0.131 28.843 28.738 -0.044 0.000 0.895 341 Q HN 0.533 8.648 8.270 -0.061 0.119 0.440 342 R N -0.425 120.068 120.500 -0.012 0.000 2.082 342 R HA -0.389 3.957 4.340 0.009 0.000 0.234 342 R C 2.424 178.742 176.300 0.030 0.000 1.136 342 R CA 3.563 59.668 56.100 0.007 0.000 0.935 342 R CB -0.206 30.095 30.300 0.003 0.000 0.842 342 R HN -0.352 7.798 8.270 -0.023 0.106 0.430 343 E N -1.953 118.258 120.200 0.017 0.000 2.085 343 E HA -0.281 4.088 4.350 0.031 0.000 0.194 343 E C 2.163 178.789 176.600 0.043 0.000 0.994 343 E CA 2.771 59.185 56.400 0.024 0.000 0.801 343 E CB -0.230 29.471 29.700 0.001 0.000 0.743 343 E HN -0.170 8.191 8.360 0.001 0.000 0.453 344 L N -0.568 120.671 121.223 0.026 0.000 2.291 344 L HA -0.170 4.191 4.340 0.034 0.000 0.214 344 L C 1.897 178.791 176.870 0.039 0.000 1.120 344 L CA 2.039 56.896 54.840 0.028 0.000 0.799 344 L CB 0.110 42.174 42.059 0.008 0.000 0.925 344 L HN -0.736 7.500 8.230 0.010 0.000 0.446 345 L N 0.242 121.487 121.223 0.037 0.000 2.079 345 L HA -0.476 3.867 4.340 0.004 0.000 0.210 345 L C 1.690 178.578 176.870 0.030 0.000 1.081 345 L CA 3.084 57.937 54.840 0.021 0.000 0.752 345 L CB -1.333 40.732 42.059 0.010 0.000 0.896 345 L HN 0.068 8.166 8.230 0.032 0.151 0.433 346 H N -0.506 118.558 119.070 -0.010 0.000 2.265 346 H HA -0.357 4.194 4.556 -0.007 0.000 0.295 346 H C 2.323 177.647 175.328 -0.007 0.000 1.084 346 H CA 4.582 60.625 56.048 -0.008 0.000 1.261 346 H CB -0.075 29.683 29.762 -0.006 0.000 1.360 346 H HN -0.634 7.741 8.280 0.173 0.009 0.487 347 C N -2.104 117.290 119.300 0.157 0.000 2.422 347 C HA -0.432 4.089 4.460 0.102 0.000 0.279 347 C C 1.440 176.451 174.990 0.034 0.000 1.305 347 C CA 3.590 62.659 59.018 0.085 0.000 1.757 347 C CB -0.188 27.589 27.740 0.062 0.000 1.962 347 C HN -0.282 8.049 8.230 0.169 0.000 0.499 348 A N -0.277 122.556 122.820 0.021 0.000 1.972 348 A HA -0.330 3.991 4.320 0.001 0.000 0.219 348 A C 1.615 179.189 177.584 -0.017 0.000 1.169 348 A CA 2.859 54.896 52.037 -0.001 0.000 0.635 348 A CB -0.996 18.001 19.000 -0.005 0.000 0.810 348 A HN 0.077 8.143 8.150 0.035 0.105 0.446 349 R N -2.634 117.844 120.500 -0.036 0.000 2.120 349 R HA -0.257 4.052 4.340 -0.050 0.000 0.234 349 R C 1.789 178.065 176.300 -0.041 0.000 1.123 349 R CA 2.788 58.853 56.100 -0.058 0.000 0.975 349 R CB -0.138 30.090 30.300 -0.120 0.000 0.866 349 R HN -0.224 7.905 8.270 -0.036 0.119 0.446 350 L N -3.193 118.016 121.223 -0.023 0.000 2.191 350 L HA -0.223 4.109 4.340 -0.015 0.000 0.212 350 L C 1.181 178.046 176.870 -0.008 0.000 1.103 350 L CA 2.255 57.089 54.840 -0.009 0.000 0.769 350 L CB -0.148 41.917 42.059 0.010 0.000 0.908 350 L HN -0.614 7.482 8.230 -0.015 0.124 0.438 351 A N -1.814 121.000 122.820 -0.010 0.000 1.859 351 A HA 0.037 4.352 4.320 -0.007 0.000 0.212 351 A C -1.078 176.497 177.584 -0.014 0.000 1.238 351 A CA 0.480 52.512 52.037 -0.010 0.000 0.613 351 A CB 1.031 20.026 19.000 -0.009 0.000 0.904 351 A HN -0.481 7.516 8.150 -0.010 0.147 0.457 352 K N -1.821 118.568 120.400 -0.019 0.000 4.430 352 K HA -0.478 3.828 4.320 -0.023 0.000 0.283 352 K C -0.882 175.707 176.600 -0.018 0.000 0.845 352 K CA 1.119 57.394 56.287 -0.021 0.000 0.819 352 K CB -2.605 29.882 32.500 -0.022 0.000 1.735 352 K HN -0.362 7.876 8.250 -0.020 0.000 0.429 353 Q N 2.294 122.082 119.800 -0.021 0.000 2.782 353 Q HA -0.034 4.298 4.340 -0.014 0.000 0.186 353 Q C -0.554 175.434 176.000 -0.020 0.000 1.106 353 Q CA -0.227 55.565 55.803 -0.019 0.000 0.757 353 Q CB 1.485 30.210 28.738 -0.022 0.000 3.979 353 Q HN -0.074 8.181 8.270 -0.025 0.000 0.389 354 N N 0.572 119.259 118.700 -0.021 0.000 2.936 354 N HA 0.326 5.060 4.740 -0.010 0.000 0.243 354 N C -1.614 173.873 175.510 -0.040 0.000 1.149 354 N CA -1.893 51.147 53.050 -0.016 0.000 0.914 354 N CB 0.527 39.014 38.487 0.001 0.000 1.179 354 N HN 0.202 8.569 8.380 -0.022 0.000 0.502 355 P HA -0.093 4.189 4.420 -0.230 0.000 0.223 355 P C 0.004 177.178 177.300 -0.211 0.000 1.144 355 P CA 1.539 64.527 63.100 -0.187 0.000 0.783 355 P CB 0.038 31.636 31.700 -0.170 0.000 0.771 356 A N -2.473 120.360 122.820 0.021 0.000 2.131 356 A HA -0.154 4.425 4.320 0.431 0.000 0.220 356 A C 1.485 179.238 177.584 0.281 0.000 1.158 356 A CA 1.976 54.144 52.037 0.219 0.000 0.665 356 A CB -0.946 18.136 19.000 0.135 0.000 0.795 356 A HN 0.005 8.106 8.150 0.015 0.058 0.460 357 Q N -2.493 117.372 119.800 0.109 0.000 2.002 357 Q HA -0.263 4.145 4.340 0.113 0.000 0.204 357 Q C 0.649 176.782 176.000 0.222 0.000 0.988 357 Q CA 1.869 57.739 55.803 0.111 0.000 0.843 357 Q CB 0.712 29.469 28.738 0.031 0.000 0.908 357 Q HN -0.607 7.514 8.270 0.020 0.162 0.420 358 Y N -3.353 116.959 120.300 0.019 0.000 2.630 358 Y HA -0.251 4.318 4.550 0.032 0.000 0.041 358 Y C 0.002 175.915 175.900 0.023 0.000 1.819 358 Y CA 0.207 58.322 58.100 0.025 0.000 1.325 358 Y CB -1.019 37.455 38.460 0.023 0.000 1.976 358 Y HN -0.487 7.714 8.280 -0.132 0.000 0.273 359 L N 4.122 125.421 121.223 0.128 0.000 2.286 359 L HA -0.136 4.254 4.340 0.083 0.000 0.203 359 L C 1.393 178.326 176.870 0.105 0.000 1.068 359 L CA 1.055 55.950 54.840 0.092 0.000 0.811 359 L CB -0.437 41.655 42.059 0.054 0.000 0.989 359 L HN 0.188 8.466 8.230 0.080 0.000 0.467 360 A N -0.995 121.910 122.820 0.142 0.000 1.835 360 A HA -0.180 4.217 4.320 0.128 0.000 0.213 360 A C -0.735 176.930 177.584 0.134 0.000 1.210 360 A CA 0.222 52.358 52.037 0.164 0.000 0.605 360 A CB -0.209 18.928 19.000 0.228 0.000 0.860 360 A HN -0.173 8.066 8.150 0.149 0.000 0.447 361 Q N -0.949 118.974 119.800 0.205 0.000 2.588 361 Q HA -0.294 4.125 4.340 0.133 0.000 0.234 361 Q C -1.562 174.427 176.000 -0.018 0.000 1.382 361 Q CA 0.885 56.746 55.803 0.096 0.000 0.700 361 Q CB -1.169 27.573 28.738 0.008 0.000 0.808 361 Q HN -0.039 8.412 8.270 0.301 0.000 0.310 362 H N 3.573 122.669 119.070 0.043 0.000 2.941 362 H HA 0.229 4.798 4.556 0.021 0.000 0.344 362 H C -0.630 174.705 175.328 0.012 0.000 1.235 362 H CA -0.475 55.591 56.048 0.029 0.000 1.149 362 H CB 3.048 32.837 29.762 0.046 0.000 1.885 362 H HN 0.220 8.610 8.280 0.184 0.000 0.558 363 E N 0.284 120.591 120.200 0.178 0.000 2.075 363 E HA -0.063 4.317 4.350 0.049 0.000 0.190 363 E C -0.957 175.697 176.600 0.089 0.000 0.969 363 E CA 0.755 57.210 56.400 0.091 0.000 0.815 363 E CB 0.317 30.059 29.700 0.070 0.000 0.776 363 E HN 0.481 9.000 8.360 0.264 0.000 0.457 364 Q N 0.000 119.864 119.800 0.106 0.000 2.315 364 Q HA 0.000 4.370 4.340 0.050 0.000 0.214 364 Q CA 0.000 55.843 55.803 0.068 0.000 1.022 364 Q CB 0.000 28.783 28.738 0.075 0.000 1.108 364 Q HN 0.000 8.358 8.270 0.146 0.000 0.481