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 1xs9_1_D DATA FIRST_RESID 249 DATA SEQUENCE FDPILLRPVD DLELTVRSAN CLKAEAIHYI GDLVQRTEVE LLKTPNLGKK DATA SEQUENCE SLTEIKDVLA SRGLSLGMRL ENWPPASIAD E 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 249 F HA 0.000 4.539 4.527 0.020 0.000 0.279 249 F C 0.000 175.805 175.800 0.009 0.000 0.967 249 F CA 0.000 58.012 58.000 0.019 0.000 1.383 249 F CB 0.000 39.019 39.000 0.032 0.000 1.145 250 D N 3.114 123.550 120.400 0.059 0.000 2.308 250 D HA 0.229 4.880 4.640 0.017 0.000 0.251 250 D C -0.690 175.673 176.300 0.105 0.000 1.127 250 D CA -1.965 52.058 54.000 0.038 0.000 0.876 250 D CB 2.096 42.869 40.800 -0.045 0.000 1.176 250 D HN 0.023 8.313 8.370 -0.133 0.000 0.446 251 P HA -0.108 4.349 4.420 0.062 0.000 0.218 251 P C 0.215 177.526 177.300 0.019 0.000 1.149 251 P CA 1.608 64.736 63.100 0.046 0.000 0.817 251 P CB 0.275 31.991 31.700 0.028 0.000 0.785 252 I N -9.167 111.405 120.570 0.004 0.000 3.427 252 I HA 0.109 4.262 4.170 -0.028 0.000 0.288 252 I C 0.865 176.956 176.117 -0.043 0.000 1.249 252 I CA 0.949 62.236 61.300 -0.022 0.000 1.421 252 I CB 0.436 38.424 38.000 -0.021 0.000 1.086 252 I HN -0.062 8.442 8.210 0.007 -0.289 0.448 253 L N 1.263 122.481 121.223 -0.008 0.000 2.141 253 L HA -0.221 4.097 4.340 -0.037 0.000 0.209 253 L C -0.147 176.697 176.870 -0.044 0.000 1.094 253 L CA 2.553 57.394 54.840 0.001 0.000 0.763 253 L CB 0.483 42.580 42.059 0.063 0.000 0.908 253 L HN -0.749 7.559 8.230 0.018 -0.067 0.437 254 L N -5.336 115.855 121.223 -0.055 0.000 2.783 254 L HA -0.023 4.094 4.340 -0.371 0.000 0.236 254 L C -0.790 175.783 176.870 -0.496 0.000 1.225 254 L CA -0.770 53.922 54.840 -0.247 0.000 1.026 254 L CB -1.535 40.515 42.059 -0.014 0.000 1.314 254 L HN -0.952 7.267 8.230 0.018 0.022 0.489 255 R N -1.700 118.549 120.500 -0.417 0.000 2.828 255 R HA 0.410 4.632 4.340 -0.196 0.000 0.264 255 R C -2.925 173.228 176.300 -0.246 0.000 1.022 255 R CA -3.569 52.374 56.100 -0.262 0.000 1.021 255 R CB 2.119 32.362 30.300 -0.094 0.000 1.163 255 R HN -0.703 7.205 8.270 -0.311 0.175 0.494 256 P HA 0.219 4.976 4.420 0.301 -0.156 0.279 256 P C 0.810 178.159 177.300 0.082 0.000 1.239 256 P CA -1.319 61.876 63.100 0.159 0.000 0.789 256 P CB 0.599 32.418 31.700 0.199 0.000 0.933 257 V N -0.652 119.322 119.914 0.101 0.000 2.594 257 V HA -0.419 3.715 4.120 0.023 0.000 0.253 257 V C 0.498 176.621 176.094 0.049 0.000 1.069 257 V CA 3.199 65.531 62.300 0.053 0.000 1.082 257 V CB -0.203 31.649 31.823 0.048 0.000 0.680 257 V HN 0.275 8.563 8.190 0.162 0.000 0.469 258 D N -3.415 117.027 120.400 0.071 0.000 2.312 258 D HA -0.251 4.572 4.640 0.045 -0.156 0.211 258 D C -0.572 175.753 176.300 0.043 0.000 0.964 258 D CA 1.889 55.922 54.000 0.056 0.000 0.877 258 D CB 0.316 41.157 40.800 0.068 0.000 0.924 258 D HN 0.063 8.461 8.370 0.102 0.034 0.515 259 D N -1.872 118.554 120.400 0.043 0.000 2.749 259 D HA 0.191 4.846 4.640 0.025 0.000 0.338 259 D C -0.620 175.690 176.300 0.017 0.000 1.236 259 D CA -0.582 53.436 54.000 0.030 0.000 0.845 259 D CB 0.700 41.522 40.800 0.036 0.000 1.080 259 D HN -0.332 7.890 8.370 0.053 0.180 0.497 260 L N -0.232 120.997 121.223 0.011 0.000 2.781 260 L HA 0.179 4.517 4.340 -0.004 0.000 0.245 260 L C -1.407 175.463 176.870 -0.000 0.000 1.118 260 L CA -0.223 54.617 54.840 0.000 0.000 0.918 260 L CB 1.046 43.102 42.059 -0.005 0.000 1.246 260 L HN -0.317 7.922 8.230 0.015 0.000 0.526 261 E N -1.395 118.807 120.200 0.004 0.000 2.442 261 E HA -0.369 3.985 4.350 0.005 0.000 0.177 261 E C -1.145 175.455 176.600 0.000 0.000 1.505 261 E CA 0.555 56.957 56.400 0.003 0.000 0.662 261 E CB -1.927 27.775 29.700 0.002 0.000 1.117 261 E HN 0.153 8.518 8.360 0.008 0.000 0.375 262 L N -0.816 120.408 121.223 0.001 0.000 2.876 262 L HA 0.273 4.611 4.340 -0.003 0.000 0.227 262 L C 0.644 177.514 176.870 0.000 0.000 2.036 262 L CA -1.533 53.306 54.840 -0.001 0.000 2.532 262 L CB 1.229 43.287 42.059 -0.003 0.000 2.567 262 L HN -0.186 8.046 8.230 0.004 0.000 0.601 263 T N -0.266 114.288 114.554 -0.000 0.000 2.914 263 T HA 0.161 4.511 4.350 0.000 0.000 0.313 263 T C 1.038 175.739 174.700 0.003 0.000 1.137 263 T CA -0.582 61.518 62.100 0.000 0.000 0.946 263 T CB 0.996 69.864 68.868 -0.001 0.000 1.558 263 T HN -0.233 8.006 8.240 -0.002 0.000 0.565 264 V N 0.003 119.919 119.914 0.003 0.000 2.278 264 V HA -0.119 4.004 4.120 0.005 0.000 0.238 264 V C 1.025 177.122 176.094 0.005 0.000 1.039 264 V CA 3.009 65.312 62.300 0.004 0.000 1.017 264 V CB 0.192 32.017 31.823 0.004 0.000 0.657 264 V HN 0.174 8.365 8.190 0.002 0.000 0.462 265 R N 1.494 121.996 120.500 0.003 0.000 2.891 265 R HA 0.016 4.359 4.340 0.005 0.000 0.248 265 R C -1.020 175.281 176.300 0.002 0.000 1.439 265 R CA 0.485 56.587 56.100 0.004 0.000 1.288 265 R CB -1.591 28.710 30.300 0.002 0.000 1.212 265 R HN 0.174 8.445 8.270 0.002 0.000 0.605 266 S N 6.310 122.013 115.700 0.004 0.000 6.091 266 S HA 0.061 4.531 4.470 0.000 0.000 0.111 266 S C 0.367 174.971 174.600 0.006 0.000 1.151 266 S CA 1.009 59.211 58.200 0.002 0.000 1.412 266 S CB 0.575 63.775 63.200 -0.001 0.000 2.012 266 S HN -0.006 8.278 8.310 0.006 0.029 0.574 267 A N 3.747 126.572 122.820 0.008 0.000 1.902 267 A HA -0.266 4.117 4.320 0.014 -0.055 0.217 267 A C 1.347 178.944 177.584 0.022 0.000 1.181 267 A CA 2.939 54.985 52.037 0.015 0.000 0.623 267 A CB -0.362 18.647 19.000 0.015 0.000 0.818 267 A HN 0.452 8.606 8.150 0.006 0.000 0.443 268 N N -2.657 116.055 118.700 0.019 0.000 2.216 268 N HA -0.193 4.745 4.740 0.029 -0.181 0.183 268 N C 0.829 176.352 175.510 0.022 0.000 1.017 268 N CA 2.545 55.608 53.050 0.023 0.000 0.861 268 N CB 0.298 38.796 38.487 0.018 0.000 0.986 268 N HN -0.276 8.113 8.380 0.015 0.000 0.428 269 C N -3.730 115.579 119.300 0.016 0.000 2.450 269 C HA -0.153 4.316 4.460 0.015 0.000 0.279 269 C C 2.193 177.192 174.990 0.014 0.000 1.335 269 C CA 1.500 60.526 59.018 0.013 0.000 1.749 269 C CB -0.769 26.976 27.740 0.008 0.000 1.963 269 C HN -0.055 8.183 8.230 0.013 0.000 0.501 270 L N 1.281 122.513 121.223 0.014 0.000 2.083 270 L HA -0.376 3.966 4.340 0.004 0.000 0.209 270 L C 1.458 178.342 176.870 0.023 0.000 1.083 270 L CA 3.121 57.968 54.840 0.012 0.000 0.752 270 L CB -0.296 41.769 42.059 0.010 0.000 0.899 270 L HN 0.101 8.340 8.230 0.014 0.000 0.433 271 K N -3.430 116.994 120.400 0.041 0.000 2.525 271 K HA 0.049 4.633 4.320 0.071 -0.221 0.192 271 K C 0.776 177.408 176.600 0.053 0.000 1.029 271 K CA 1.340 57.666 56.287 0.064 0.000 1.029 271 K CB -1.052 31.500 32.500 0.086 0.000 0.814 271 K HN -0.596 7.678 8.250 0.039 0.000 0.503 272 A N -2.160 120.681 122.820 0.034 0.000 2.308 272 A HA 0.149 4.490 4.320 0.036 0.000 0.217 272 A C -0.178 177.418 177.584 0.020 0.000 1.216 272 A CA 0.575 52.629 52.037 0.029 0.000 0.864 272 A CB 0.114 19.127 19.000 0.022 0.000 0.902 272 A HN -0.491 7.466 8.150 0.028 0.210 0.499 273 E N -1.269 118.939 120.200 0.013 0.000 2.609 273 E HA 0.184 4.538 4.350 0.006 0.000 0.208 273 E C -1.041 175.555 176.600 -0.007 0.000 1.013 273 E CA -1.473 54.929 56.400 0.003 0.000 1.093 273 E CB 0.100 29.798 29.700 -0.004 0.000 1.129 273 E HN -0.570 7.625 8.360 0.015 0.174 0.450 274 A N -3.103 119.717 122.820 0.000 0.000 2.847 274 A HA -0.342 3.983 4.320 0.010 0.000 0.263 274 A C -1.407 176.110 177.584 -0.112 0.000 1.391 274 A CA 1.235 53.258 52.037 -0.024 0.000 0.866 274 A CB -1.379 17.612 19.000 -0.014 0.000 1.057 274 A HN 0.276 8.355 8.150 0.018 0.081 0.673 275 I N -0.519 120.007 120.570 -0.073 0.000 2.337 275 I HA 0.141 4.211 4.170 -0.167 0.000 0.285 275 I C -0.998 175.118 176.117 -0.000 0.000 1.041 275 I CA -0.818 60.429 61.300 -0.089 0.000 1.199 275 I CB -0.560 37.417 38.000 -0.037 0.000 1.370 275 I HN -0.757 7.395 8.210 -0.020 0.046 0.470 276 H N 3.539 122.711 119.070 0.169 0.000 2.672 276 H HA 0.226 4.875 4.556 0.155 0.000 0.277 276 H C -1.725 173.842 175.328 0.399 0.000 1.074 276 H CA -1.561 54.608 56.048 0.202 0.000 1.173 276 H CB 1.573 31.419 29.762 0.140 0.000 1.558 276 H HN 0.184 8.119 8.280 -0.574 0.000 0.539 277 Y N -1.230 119.195 120.300 0.208 0.000 2.504 277 Y HA 0.272 5.117 4.550 0.217 -0.166 0.344 277 Y C -0.275 175.660 175.900 0.060 0.000 1.023 277 Y CA -2.405 55.834 58.100 0.231 0.000 1.020 277 Y CB 3.261 42.007 38.460 0.477 0.000 1.282 277 Y HN -0.755 7.619 8.280 0.267 0.067 0.454 278 I N 4.109 124.674 120.570 -0.009 0.000 2.454 278 I HA -0.394 3.741 4.170 -0.059 0.000 0.254 278 I C 1.671 177.699 176.117 -0.148 0.000 1.156 278 I CA 1.518 62.773 61.300 -0.074 0.000 1.433 278 I CB -1.358 36.588 38.000 -0.090 0.000 1.082 278 I HN 0.198 8.316 8.210 -0.153 0.000 0.432 279 G N -0.586 108.125 108.800 -0.148 0.000 2.450 279 G HA2 -0.422 3.350 3.960 -0.313 0.000 0.220 279 G HA3 -0.422 3.267 3.960 -0.452 0.000 0.220 279 G C 0.309 174.598 174.900 -1.020 0.000 1.130 279 G CA 2.022 46.823 45.100 -0.498 0.000 0.760 279 G HN 0.240 8.514 8.290 0.031 0.035 0.557 280 D N 0.847 120.719 120.400 -0.879 0.000 2.194 280 D HA -0.046 4.087 4.640 -0.845 0.000 0.204 280 D C 2.325 178.427 176.300 -0.330 0.000 0.964 280 D CA 2.229 55.835 54.000 -0.657 0.000 0.846 280 D CB 0.455 41.049 40.800 -0.344 0.000 0.962 280 D HN -0.657 7.366 8.370 -0.539 0.023 0.490 281 L N 1.130 122.212 121.223 -0.235 0.000 2.046 281 L HA -0.182 4.088 4.340 -0.117 0.000 0.208 281 L C 2.178 178.962 176.870 -0.143 0.000 1.077 281 L CA 2.816 57.570 54.840 -0.144 0.000 0.747 281 L CB 0.159 42.159 42.059 -0.098 0.000 0.896 281 L HN -0.781 7.215 8.230 -0.232 0.095 0.432 282 V N -5.902 113.906 119.914 -0.177 0.000 2.913 282 V HA -0.334 3.722 4.120 -0.107 0.000 0.260 282 V C 0.310 176.321 176.094 -0.138 0.000 1.098 282 V CA 2.904 65.118 62.300 -0.142 0.000 1.121 282 V CB -0.907 30.832 31.823 -0.141 0.000 0.714 282 V HN -0.184 7.874 8.190 -0.220 0.000 0.487 283 Q N -3.590 116.103 119.800 -0.179 0.000 2.219 283 Q HA 0.067 4.233 4.340 -0.099 0.115 0.209 283 Q C -0.555 175.385 176.000 -0.099 0.000 0.854 283 Q CA -1.035 54.687 55.803 -0.136 0.000 0.960 283 Q CB 0.496 29.133 28.738 -0.168 0.000 1.116 283 Q HN -0.793 7.166 8.270 -0.239 0.168 0.500 284 R N 0.496 120.936 120.500 -0.100 0.000 2.368 284 R HA 0.077 4.381 4.340 -0.060 0.000 0.302 284 R C -0.401 175.869 176.300 -0.051 0.000 1.002 284 R CA -1.033 55.025 56.100 -0.070 0.000 0.929 284 R CB 1.159 31.415 30.300 -0.074 0.000 1.073 284 R HN -0.663 7.336 8.270 -0.116 0.201 0.464 285 T N 5.537 120.069 114.554 -0.037 0.000 2.727 285 T HA 0.140 4.472 4.350 -0.030 0.000 0.295 285 T C 0.280 174.964 174.700 -0.026 0.000 0.915 285 T CA -0.127 61.956 62.100 -0.028 0.000 1.066 285 T CB 0.391 69.246 68.868 -0.020 0.000 0.891 285 T HN 0.291 8.511 8.240 -0.034 0.000 0.516 286 E N 7.402 127.586 120.200 -0.027 0.000 2.118 286 E HA -0.432 3.903 4.350 -0.025 0.000 0.195 286 E C 1.950 178.540 176.600 -0.018 0.000 0.992 286 E CA 3.570 59.956 56.400 -0.023 0.000 0.804 286 E CB -0.715 28.971 29.700 -0.023 0.000 0.741 286 E HN 0.759 9.102 8.360 -0.029 0.000 0.458 287 V N -4.533 115.371 119.914 -0.016 0.000 2.688 287 V HA -0.232 3.881 4.120 -0.011 0.000 0.256 287 V C 1.609 177.696 176.094 -0.011 0.000 1.084 287 V CA 3.277 65.570 62.300 -0.012 0.000 1.103 287 V CB -1.109 30.707 31.823 -0.011 0.000 0.688 287 V HN -0.133 8.031 8.190 -0.017 0.015 0.480 288 E N 0.267 120.460 120.200 -0.012 0.000 2.206 288 E HA 0.036 4.381 4.350 -0.008 0.000 0.195 288 E C 2.643 179.237 176.600 -0.011 0.000 0.935 288 E CA 1.674 58.068 56.400 -0.010 0.000 0.875 288 E CB 0.469 30.163 29.700 -0.010 0.000 0.841 288 E HN -0.370 7.818 8.360 -0.015 0.163 0.477 289 L N 3.137 124.351 121.223 -0.015 0.000 2.046 289 L HA -0.191 4.141 4.340 -0.014 0.000 0.208 289 L C 1.674 178.537 176.870 -0.012 0.000 1.077 289 L CA 3.056 57.887 54.840 -0.015 0.000 0.747 289 L CB 0.209 42.255 42.059 -0.022 0.000 0.896 289 L HN 0.526 8.745 8.230 -0.017 0.000 0.432 290 L N -5.169 116.047 121.223 -0.012 0.000 2.610 290 L HA -0.084 4.251 4.340 -0.009 0.000 0.232 290 L C 1.376 178.242 176.870 -0.007 0.000 1.149 290 L CA 0.869 55.703 54.840 -0.010 0.000 0.872 290 L CB -2.041 40.011 42.059 -0.011 0.000 0.992 290 L HN 0.564 8.669 8.230 -0.014 0.116 0.447 291 K N -2.572 117.824 120.400 -0.007 0.000 2.367 291 K HA 0.041 4.358 4.320 -0.005 0.000 0.194 291 K C -0.072 176.526 176.600 -0.004 0.000 1.027 291 K CA -0.220 56.064 56.287 -0.005 0.000 1.075 291 K CB 1.034 33.531 32.500 -0.005 0.000 0.845 291 K HN -0.624 7.409 8.250 -0.008 0.212 0.529 292 T N 4.285 118.837 114.554 -0.004 0.000 2.934 292 T HA -0.042 4.307 4.350 -0.002 0.000 0.306 292 T C -1.049 173.650 174.700 -0.001 0.000 1.042 292 T CA -0.365 61.734 62.100 -0.003 0.000 1.145 292 T CB -0.064 68.802 68.868 -0.003 0.000 0.982 292 T HN -0.807 7.268 8.240 -0.006 0.161 0.544 293 P HA -0.107 4.314 4.420 0.000 0.000 0.238 293 P C -1.662 175.639 177.300 0.002 0.000 1.679 293 P CA 1.008 64.109 63.100 0.001 0.000 1.080 293 P CB -1.828 29.873 31.700 0.001 0.000 1.961 294 N N -1.111 117.590 118.700 0.001 0.000 2.501 294 N HA -0.135 4.606 4.740 0.002 0.000 0.310 294 N C -1.302 174.208 175.510 0.001 0.000 0.704 294 N CA 0.556 53.607 53.050 0.002 0.000 0.777 294 N CB 1.134 39.623 38.487 0.004 0.000 2.418 294 N HN 0.314 8.632 8.380 -0.000 0.062 1.244 295 L N 2.756 123.979 121.223 -0.000 0.000 2.490 295 L HA -0.076 4.263 4.340 -0.001 0.000 0.274 295 L C -0.054 176.815 176.870 -0.003 0.000 1.201 295 L CA 0.752 55.590 54.840 -0.002 0.000 0.869 295 L CB -0.428 41.629 42.059 -0.004 0.000 1.123 295 L HN -0.415 7.815 8.230 -0.001 0.000 0.484 296 G N 1.911 110.709 108.800 -0.003 0.000 2.410 296 G HA2 0.212 4.170 3.960 -0.003 0.000 0.330 296 G HA3 0.212 4.170 3.960 -0.002 0.000 0.330 296 G C 0.410 175.307 174.900 -0.005 0.000 1.142 296 G CA -1.221 43.878 45.100 -0.003 0.000 0.902 296 G HN -0.175 8.114 8.290 -0.002 0.000 0.491 297 K N 2.100 122.497 120.400 -0.005 0.000 2.283 297 K HA -0.311 4.005 4.320 -0.007 0.000 0.202 297 K C 2.182 178.778 176.600 -0.006 0.000 1.048 297 K CA 1.962 58.245 56.287 -0.006 0.000 0.948 297 K CB -0.206 32.290 32.500 -0.006 0.000 0.742 297 K HN 0.353 8.601 8.250 -0.004 0.000 0.458 298 K N -0.728 119.669 120.400 -0.005 0.000 2.365 298 K HA -0.179 4.138 4.320 -0.006 0.000 0.199 298 K C 1.129 177.726 176.600 -0.006 0.000 1.045 298 K CA 2.160 58.444 56.287 -0.005 0.000 0.962 298 K CB -0.293 32.205 32.500 -0.004 0.000 0.759 298 K HN 0.063 8.270 8.250 -0.004 0.040 0.469 299 S N -1.026 114.670 115.700 -0.006 0.000 2.470 299 S HA -0.123 4.343 4.470 -0.007 0.000 0.225 299 S C 0.770 175.364 174.600 -0.010 0.000 1.006 299 S CA 2.338 60.533 58.200 -0.007 0.000 0.934 299 S CB 0.535 63.731 63.200 -0.006 0.000 0.778 299 S HN -0.413 7.722 8.310 -0.006 0.171 0.517 300 L N 1.454 122.671 121.223 -0.011 0.000 2.079 300 L HA -0.226 4.105 4.340 -0.016 0.000 0.210 300 L C 0.663 177.524 176.870 -0.014 0.000 1.081 300 L CA 3.662 58.494 54.840 -0.014 0.000 0.752 300 L CB -0.370 41.681 42.059 -0.013 0.000 0.896 300 L HN -0.629 7.440 8.230 -0.010 0.156 0.433 301 T N -1.176 113.371 114.554 -0.012 0.000 2.720 301 T HA -0.466 3.876 4.350 -0.013 0.000 0.268 301 T C 2.115 176.807 174.700 -0.014 0.000 1.037 301 T CA 4.697 66.790 62.100 -0.012 0.000 1.144 301 T CB -0.546 68.316 68.868 -0.010 0.000 0.864 301 T HN -0.366 7.853 8.240 -0.011 0.015 0.444 302 E N 1.432 121.625 120.200 -0.013 0.000 2.072 302 E HA -0.162 4.180 4.350 -0.014 0.000 0.190 302 E C 2.032 178.621 176.600 -0.018 0.000 0.982 302 E CA 2.895 59.286 56.400 -0.014 0.000 0.803 302 E CB -0.561 29.133 29.700 -0.011 0.000 0.755 302 E HN -0.736 7.617 8.360 -0.011 0.000 0.453 303 I N 0.405 120.963 120.570 -0.019 0.000 2.179 303 I HA -0.580 3.574 4.170 -0.026 0.000 0.242 303 I C 1.603 177.703 176.117 -0.029 0.000 1.088 303 I CA 4.270 65.555 61.300 -0.025 0.000 1.357 303 I CB -0.041 37.944 38.000 -0.025 0.000 1.051 303 I HN 0.015 8.215 8.210 -0.017 0.000 0.409 304 K N -0.374 120.011 120.400 -0.026 0.000 2.209 304 K HA -0.378 3.924 4.320 -0.031 0.000 0.204 304 K C 1.668 178.252 176.600 -0.027 0.000 1.048 304 K CA 3.311 59.582 56.287 -0.027 0.000 0.940 304 K CB -0.371 32.116 32.500 -0.023 0.000 0.729 304 K HN 0.130 8.260 8.250 -0.022 0.107 0.451 305 D N -0.346 120.039 120.400 -0.024 0.000 2.097 305 D HA -0.251 4.376 4.640 -0.022 0.000 0.195 305 D C 2.252 178.536 176.300 -0.027 0.000 0.989 305 D CA 3.448 57.434 54.000 -0.023 0.000 0.827 305 D CB 0.038 40.826 40.800 -0.019 0.000 0.966 305 D HN -0.645 7.586 8.370 -0.022 0.125 0.456 306 V N 0.161 120.057 119.914 -0.030 0.000 2.295 306 V HA -0.422 3.678 4.120 -0.033 0.000 0.246 306 V C 2.587 178.656 176.094 -0.043 0.000 1.049 306 V CA 3.963 66.242 62.300 -0.035 0.000 1.024 306 V CB -0.489 31.311 31.823 -0.037 0.000 0.648 306 V HN -0.460 7.713 8.190 -0.028 0.000 0.447 307 L N -0.716 120.481 121.223 -0.044 0.000 2.027 307 L HA -0.424 3.882 4.340 -0.058 0.000 0.206 307 L C 1.782 178.625 176.870 -0.046 0.000 1.074 307 L CA 3.603 58.413 54.840 -0.050 0.000 0.745 307 L CB -0.897 41.132 42.059 -0.050 0.000 0.898 307 L HN -0.639 7.566 8.230 -0.041 0.000 0.433 308 A N -0.752 122.046 122.820 -0.038 0.000 1.877 308 A HA -0.254 4.045 4.320 -0.034 0.000 0.216 308 A C 2.584 180.148 177.584 -0.035 0.000 1.186 308 A CA 2.954 54.971 52.037 -0.034 0.000 0.620 308 A CB -0.685 18.298 19.000 -0.027 0.000 0.822 308 A HN 0.439 8.568 8.150 -0.035 0.000 0.443 309 S N -1.850 113.829 115.700 -0.034 0.000 2.555 309 S HA -0.142 4.310 4.470 -0.030 0.000 0.230 309 S C 0.867 175.442 174.600 -0.041 0.000 0.978 309 S CA 2.658 60.839 58.200 -0.033 0.000 0.934 309 S CB 0.080 63.263 63.200 -0.028 0.000 0.766 309 S HN -0.006 8.285 8.310 -0.033 0.000 0.533 310 R N -0.736 119.734 120.500 -0.050 0.000 2.437 310 R HA 0.116 4.417 4.340 -0.065 0.000 0.257 310 R C 0.018 176.274 176.300 -0.074 0.000 0.927 310 R CA -0.438 55.622 56.100 -0.066 0.000 1.078 310 R CB 0.859 31.114 30.300 -0.075 0.000 1.161 310 R HN -0.732 7.317 8.270 -0.048 0.192 0.529 311 G N -0.109 108.656 108.800 -0.059 0.000 2.225 311 G HA2 -0.384 3.549 3.960 -0.046 0.000 0.264 311 G HA3 -0.384 3.541 3.960 -0.059 0.000 0.264 311 G C -0.771 174.092 174.900 -0.061 0.000 1.060 311 G CA 0.484 45.550 45.100 -0.056 0.000 0.833 311 G HN -0.470 7.615 8.290 -0.051 0.175 0.498 312 L N -1.697 119.489 121.223 -0.061 0.000 2.325 312 L HA 0.357 4.659 4.340 -0.063 0.000 0.278 312 L C -0.665 176.175 176.870 -0.050 0.000 1.023 312 L CA -1.359 53.444 54.840 -0.061 0.000 0.811 312 L CB 1.944 43.960 42.059 -0.072 0.000 1.249 312 L HN -0.009 8.081 8.230 -0.057 0.106 0.431 313 S N 1.035 116.708 115.700 -0.045 0.000 2.687 313 S HA 0.017 4.466 4.470 -0.035 0.000 0.283 313 S C -0.378 174.198 174.600 -0.040 0.000 1.170 313 S CA -1.446 56.732 58.200 -0.037 0.000 1.008 313 S CB 1.113 64.295 63.200 -0.029 0.000 1.026 313 S HN 0.000 8.283 8.310 -0.045 0.000 0.541 314 L N 2.191 123.394 121.223 -0.034 0.000 2.597 314 L HA -0.348 3.966 4.340 -0.042 0.000 0.271 314 L C 1.054 177.902 176.870 -0.035 0.000 1.157 314 L CA 1.265 56.084 54.840 -0.036 0.000 0.928 314 L CB -1.535 40.507 42.059 -0.028 0.000 1.216 314 L HN 0.169 8.381 8.230 -0.030 0.000 0.481 315 G N 4.620 113.393 108.800 -0.046 0.000 2.182 315 G HA2 -0.406 3.564 3.960 -0.058 0.000 0.248 315 G HA3 -0.406 3.534 3.960 -0.034 0.000 0.248 315 G C -0.777 174.100 174.900 -0.039 0.000 1.042 315 G CA 0.234 45.307 45.100 -0.045 0.000 0.775 315 G HN 0.071 8.328 8.290 -0.056 0.000 0.501 316 M N -0.070 119.503 119.600 -0.046 0.000 2.350 316 M HA -0.187 4.281 4.480 -0.021 0.000 0.338 316 M C -0.921 175.361 176.300 -0.030 0.000 1.559 316 M CA 0.542 55.822 55.300 -0.034 0.000 1.217 316 M CB -0.157 32.420 32.600 -0.039 0.000 1.808 316 M HN -0.568 7.671 8.290 -0.055 0.019 0.458 317 R N 6.541 127.040 120.500 -0.002 0.000 2.458 317 R HA -0.184 4.401 4.340 0.015 -0.236 0.303 317 R C -0.726 175.610 176.300 0.060 0.000 1.013 317 R CA -0.269 55.847 56.100 0.028 0.000 1.026 317 R CB -0.397 29.930 30.300 0.045 0.000 0.948 317 R HN 0.123 8.394 8.270 0.001 0.000 0.417 318 L N 6.466 127.747 121.223 0.096 0.000 2.312 318 L HA 0.079 4.512 4.340 0.155 0.000 0.281 318 L C -0.059 176.975 176.870 0.273 0.000 1.070 318 L CA -0.471 54.485 54.840 0.194 0.000 0.805 318 L CB 1.021 43.219 42.059 0.233 0.000 1.174 318 L HN -0.314 8.227 8.230 0.068 -0.271 0.434 319 E N 1.521 121.865 120.200 0.239 0.000 2.072 319 E HA -0.239 4.205 4.350 0.156 0.000 0.191 319 E C -0.518 176.200 176.600 0.196 0.000 0.985 319 E CA 1.803 58.316 56.400 0.190 0.000 0.801 319 E CB 0.357 30.148 29.700 0.152 0.000 0.750 319 E HN 0.328 8.826 8.360 0.231 0.000 0.452 320 N N -2.141 116.709 118.700 0.251 0.000 2.503 320 N HA 0.007 4.785 4.740 0.064 0.000 0.287 320 N C -1.743 173.894 175.510 0.211 0.000 1.096 320 N CA -0.038 53.092 53.050 0.133 0.000 0.936 320 N CB 0.436 38.928 38.487 0.009 0.000 1.570 320 N HN -0.477 8.101 8.380 0.330 0.000 0.504 321 W N 1.538 122.863 121.300 0.042 0.000 3.728 321 W HA 0.360 5.017 4.660 -0.005 0.000 0.210 321 W C -2.440 174.166 176.519 0.145 0.000 1.105 321 W CA -0.067 57.335 57.345 0.094 0.000 1.561 321 W CB -1.307 28.271 29.460 0.198 0.000 0.718 321 W HN 0.035 8.077 8.180 -0.231 0.000 0.847 322 P HA 0.291 4.493 4.420 -0.364 0.000 0.287 322 P C -1.882 175.244 177.300 -0.291 0.000 1.307 322 P CA -2.222 60.568 63.100 -0.517 0.000 0.777 322 P CB -0.189 30.961 31.700 -0.917 0.000 0.883 323 P HA 0.111 4.462 4.420 -0.115 0.000 0.333 323 P C -1.141 176.075 177.300 -0.141 0.000 1.315 323 P CA -0.922 62.107 63.100 -0.118 0.000 0.746 323 P CB 0.443 32.123 31.700 -0.034 0.000 1.575 324 A N -1.387 121.373 122.820 -0.100 0.000 1.840 324 A HA -0.141 4.117 4.320 -0.102 0.000 0.214 324 A C 0.337 177.857 177.584 -0.107 0.000 1.198 324 A CA 1.689 53.669 52.037 -0.095 0.000 0.608 324 A CB 0.088 19.049 19.000 -0.066 0.000 0.839 324 A HN -0.040 8.065 8.150 -0.075 0.000 0.443 325 S N -1.127 114.517 115.700 -0.095 0.000 2.399 325 S HA 0.134 4.541 4.470 -0.106 0.000 0.301 325 S C -1.176 173.328 174.600 -0.161 0.000 1.093 325 S CA -0.079 58.059 58.200 -0.104 0.000 1.077 325 S CB -0.690 62.472 63.200 -0.064 0.000 0.980 325 S HN -0.258 8.008 8.310 -0.073 0.000 0.494 326 I N 0.178 120.618 120.570 -0.216 0.000 2.517 326 I HA 0.330 4.270 4.170 -0.384 0.000 0.280 326 I C -1.278 174.625 176.117 -0.356 0.000 1.061 326 I CA -0.521 60.572 61.300 -0.347 0.000 1.091 326 I CB -0.097 37.663 38.000 -0.400 0.000 1.205 326 I HN 0.195 8.297 8.210 -0.181 0.000 0.459 327 A N 7.315 129.905 122.820 -0.385 0.000 2.443 327 A HA 0.408 4.555 4.320 -0.288 0.000 0.278 327 A C -2.050 175.273 177.584 -0.434 0.000 1.252 327 A CA -0.487 51.354 52.037 -0.326 0.000 0.816 327 A CB 1.551 20.452 19.000 -0.165 0.000 1.369 327 A HN 0.125 8.068 8.150 -0.345 0.000 0.446 328 D N -1.916 118.363 120.400 -0.202 0.000 2.553 328 D HA 0.088 4.676 4.640 -0.088 0.000 0.249 328 D C -1.149 175.140 176.300 -0.019 0.000 1.062 328 D CA -0.224 53.734 54.000 -0.070 0.000 1.085 328 D CB 1.908 42.743 40.800 0.059 0.000 1.350 328 D HN 0.016 8.307 8.370 -0.133 0.000 0.575 329 E N 0.000 120.216 120.200 0.026 0.000 0.000 329 E HA 0.000 4.356 4.350 0.009 0.000 0.000 329 E CA 0.000 56.414 56.400 0.023 0.000 0.000 329 E CB 0.000 29.722 29.700 0.036 0.000 0.000 329 E HN 0.000 8.395 8.360 0.059 0.000 0.000