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 3f1o_1_A DATA FIRST_RESID 236 DATA SEQUENCE FKGLDSKTFL SEHSMDMKFT YCDDRITELI GYHPEELLGR SAYEFYHALD DATA SEQUENCE SENMTKSHQN LCTKGQVVSG QYRMLAKHGG YVWLETQGTV IYNXXXXXPQ DATA SEQUENCE CIMCVNYVLS EIEK 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 236 F HA 0.000 4.538 4.527 0.019 0.000 0.279 236 F C 0.000 175.813 175.800 0.022 0.000 0.967 236 F CA 0.000 58.011 58.000 0.018 0.000 1.383 236 F CB 0.000 39.011 39.000 0.019 0.000 1.145 237 K N 5.636 125.585 120.400 -0.752 0.000 2.318 237 K HA 0.296 4.440 4.320 -0.293 0.000 0.249 237 K C -1.441 174.729 176.600 -0.716 0.000 0.942 237 K CA -0.481 55.500 56.287 -0.509 0.000 0.808 237 K CB 2.770 35.110 32.500 -0.267 0.000 1.189 237 K HN 0.148 7.829 8.250 -0.948 0.000 0.428 238 G N -0.117 108.498 108.800 -0.308 0.000 2.634 238 G HA2 -0.006 3.864 3.960 -0.150 0.000 0.255 238 G HA3 -0.006 3.930 3.960 -0.039 0.000 0.255 238 G C 0.578 175.443 174.900 -0.058 0.000 1.205 238 G CA -1.007 44.010 45.100 -0.138 0.000 0.884 238 G HN 0.108 8.289 8.290 -0.181 0.000 0.549 239 L N -0.838 120.401 121.223 0.026 0.000 2.017 239 L HA -0.329 4.133 4.340 0.204 0.000 0.208 239 L C 1.966 178.915 176.870 0.132 0.000 1.073 239 L CA 3.015 57.922 54.840 0.112 0.000 0.745 239 L CB -0.211 41.879 42.059 0.051 0.000 0.894 239 L HN 0.133 8.383 8.230 0.033 0.000 0.432 240 D N -1.586 118.860 120.400 0.077 0.000 2.178 240 D HA -0.205 4.494 4.640 0.097 0.000 0.202 240 D C 1.904 178.255 176.300 0.085 0.000 0.974 240 D CA 3.049 57.098 54.000 0.082 0.000 0.841 240 D CB -0.374 40.461 40.800 0.058 0.000 0.953 240 D HN 0.097 8.500 8.370 0.056 0.000 0.478 241 S N -3.244 112.486 115.700 0.051 0.000 2.507 241 S HA -0.246 4.245 4.470 0.035 0.000 0.235 241 S C 0.121 174.740 174.600 0.031 0.000 0.988 241 S CA 2.074 60.290 58.200 0.027 0.000 0.944 241 S CB -0.001 63.189 63.200 -0.016 0.000 0.762 241 S HN -0.254 8.059 8.310 0.036 0.019 0.526 242 K N -1.182 119.253 120.400 0.057 0.000 2.438 242 K HA 0.115 4.438 4.320 0.004 0.000 0.205 242 K C -1.813 174.863 176.600 0.126 0.000 1.033 242 K CA -1.019 55.279 56.287 0.018 0.000 1.089 242 K CB 1.445 33.855 32.500 -0.150 0.000 0.857 242 K HN -0.515 7.623 8.250 0.092 0.167 0.522 243 T N 2.670 117.351 114.554 0.212 0.000 2.829 243 T HA 0.835 5.508 4.350 0.203 -0.201 0.280 243 T C -1.930 172.929 174.700 0.264 0.000 0.999 243 T CA -0.610 61.623 62.100 0.222 0.000 0.983 243 T CB 2.237 71.220 68.868 0.192 0.000 0.968 243 T HN -0.677 7.515 8.240 0.182 0.158 0.446 244 F N 1.168 121.176 119.950 0.097 0.000 2.591 244 F HA 0.560 5.250 4.527 0.083 -0.112 0.309 244 F C -2.799 173.072 175.800 0.118 0.000 1.098 244 F CA -2.503 55.549 58.000 0.087 0.000 0.937 244 F CB 2.909 41.941 39.000 0.053 0.000 1.250 244 F HN 0.502 8.691 8.300 -0.185 0.000 0.447 245 L N 2.403 123.760 121.223 0.224 0.000 2.307 245 L HA 0.776 5.357 4.340 0.073 -0.197 0.282 245 L C -0.124 176.939 176.870 0.323 0.000 1.051 245 L CA -1.114 53.839 54.840 0.189 0.000 0.804 245 L CB 1.318 43.508 42.059 0.218 0.000 1.197 245 L HN 0.224 8.977 8.230 0.289 -0.350 0.431 246 S N -0.126 115.741 115.700 0.278 0.000 2.599 246 S HA 0.588 5.377 4.470 0.345 -0.112 0.294 246 S C -1.727 173.007 174.600 0.224 0.000 1.094 246 S CA -1.774 56.613 58.200 0.313 0.000 0.931 246 S CB 3.363 66.816 63.200 0.420 0.000 1.093 246 S HN 0.491 8.918 8.310 0.196 0.000 0.488 247 E N 1.367 121.631 120.200 0.107 0.000 2.238 247 E HA 0.886 5.503 4.350 0.127 -0.191 0.267 247 E C -1.447 174.983 176.600 -0.284 0.000 0.887 247 E CA -2.127 54.302 56.400 0.049 0.000 0.769 247 E CB 3.719 33.493 29.700 0.123 0.000 1.187 247 E HN 0.149 8.579 8.360 0.116 0.000 0.416 248 H N 3.828 122.885 119.070 -0.022 0.000 2.851 248 H HA 0.864 5.569 4.556 -0.042 -0.174 0.372 248 H C 0.154 175.467 175.328 -0.026 0.000 1.158 248 H CA -1.608 54.404 56.048 -0.061 0.000 1.159 248 H CB 4.767 34.435 29.762 -0.157 0.000 1.757 248 H HN 0.739 9.106 8.280 0.145 0.000 0.546 249 S N 1.094 116.852 115.700 0.096 0.000 2.617 249 S HA 0.222 4.718 4.470 0.044 0.000 0.259 249 S C 1.380 176.017 174.600 0.063 0.000 1.301 249 S CA -0.511 57.727 58.200 0.062 0.000 0.984 249 S CB 1.218 64.451 63.200 0.053 0.000 0.954 249 S HN 0.202 8.565 8.310 0.090 0.000 0.572 250 M N -2.071 117.552 119.600 0.037 0.000 2.476 250 M HA -0.193 4.302 4.480 0.026 0.000 0.262 250 M C -0.555 175.776 176.300 0.051 0.000 1.079 250 M CA 0.381 55.700 55.300 0.032 0.000 1.104 250 M CB -1.245 31.366 32.600 0.017 0.000 1.409 250 M HN 0.672 8.979 8.290 0.029 0.000 0.467 251 D N -5.042 115.392 120.400 0.056 0.000 2.352 251 D HA -0.124 4.553 4.640 0.062 0.000 0.232 251 D C 0.299 176.647 176.300 0.081 0.000 1.055 251 D CA -0.190 53.849 54.000 0.064 0.000 0.891 251 D CB -0.906 39.926 40.800 0.054 0.000 0.897 251 D HN -0.318 8.063 8.370 0.053 0.020 0.529 252 M N -7.850 111.796 119.600 0.077 0.000 2.961 252 M HA -0.458 4.032 4.480 0.017 0.000 0.198 252 M C -0.935 175.435 176.300 0.117 0.000 0.610 252 M CA 0.464 55.792 55.300 0.046 0.000 0.755 252 M CB -3.186 29.398 32.600 -0.028 0.000 2.707 252 M HN -0.109 8.043 8.290 0.077 0.184 0.299 253 K N -0.688 119.793 120.400 0.136 0.000 2.350 253 K HA -0.042 4.494 4.320 0.206 -0.092 0.279 253 K C 0.183 176.869 176.600 0.145 0.000 1.027 253 K CA 0.308 56.696 56.287 0.167 0.000 0.969 253 K CB 0.562 33.139 32.500 0.129 0.000 0.954 253 K HN -0.874 7.638 8.250 0.113 -0.194 0.474 254 F N 2.952 122.930 119.950 0.047 0.000 2.578 254 F HA -0.080 4.265 4.527 -0.562 -0.154 0.376 254 F C 1.591 177.321 175.800 -0.117 0.000 1.085 254 F CA 1.916 59.782 58.000 -0.222 0.000 1.260 254 F CB 0.041 38.918 39.000 -0.206 0.000 1.095 254 F HN -0.004 8.561 8.300 0.441 0.000 0.573 255 T N 2.381 116.960 114.554 0.041 0.000 2.985 255 T HA 0.081 4.484 4.350 0.089 0.000 0.254 255 T C -0.882 173.912 174.700 0.156 0.000 1.021 255 T CA -0.292 61.859 62.100 0.086 0.000 0.957 255 T CB 1.542 70.449 68.868 0.064 0.000 1.047 255 T HN 0.652 8.740 8.240 -0.073 0.108 0.511 256 Y N 0.758 121.063 120.300 0.009 0.000 2.565 256 Y HA 0.149 4.712 4.550 0.021 0.000 0.330 256 Y C -2.741 173.204 175.900 0.075 0.000 1.150 256 Y CA -0.053 58.063 58.100 0.026 0.000 1.055 256 Y CB 3.110 41.581 38.460 0.017 0.000 1.337 256 Y HN -0.470 7.894 8.280 0.140 0.000 0.457 257 C N 6.151 124.939 119.300 -0.853 0.000 2.782 257 C HA 0.515 5.095 4.460 -0.305 -0.303 0.328 257 C C -1.384 173.125 174.990 -0.801 0.000 1.145 257 C CA -1.675 56.991 59.018 -0.586 0.000 1.358 257 C CB 3.062 30.651 27.740 -0.253 0.000 1.841 257 C HN 0.394 8.015 8.230 -1.016 0.000 0.477 258 D N 5.507 125.712 120.400 -0.325 0.000 2.443 258 D HA -0.077 4.528 4.640 -0.059 0.000 0.239 258 D C 0.730 176.968 176.300 -0.103 0.000 1.136 258 D CA 1.368 55.322 54.000 -0.075 0.000 0.879 258 D CB 0.964 41.870 40.800 0.175 0.000 1.195 258 D HN 0.028 8.361 8.370 -0.061 0.000 0.443 259 D N 2.451 122.813 120.400 -0.064 0.000 2.309 259 D HA -0.273 4.309 4.640 -0.097 0.000 0.212 259 D C 1.746 178.006 176.300 -0.066 0.000 0.968 259 D CA 3.181 57.142 54.000 -0.065 0.000 0.882 259 D CB -0.157 40.631 40.800 -0.020 0.000 0.918 259 D HN 0.474 8.829 8.370 -0.026 0.000 0.503 260 R N -0.383 120.103 120.500 -0.024 0.000 2.159 260 R HA -0.257 4.225 4.340 -0.021 -0.155 0.237 260 R C 1.664 177.876 176.300 -0.145 0.000 1.131 260 R CA 1.986 58.073 56.100 -0.022 0.000 0.982 260 R CB -0.429 29.920 30.300 0.082 0.000 0.868 260 R HN -0.148 8.089 8.270 0.019 0.044 0.453 261 I N -1.327 119.055 120.570 -0.314 0.000 2.423 261 I HA -0.432 3.234 4.170 -0.841 0.000 0.254 261 I C 0.595 176.487 176.117 -0.375 0.000 1.151 261 I CA 3.041 63.961 61.300 -0.634 0.000 1.421 261 I CB -0.174 37.297 38.000 -0.881 0.000 1.079 261 I HN -0.659 7.368 8.210 -0.264 0.024 0.431 262 T N 1.733 116.135 114.554 -0.253 0.000 2.708 262 T HA -0.411 3.902 4.350 -0.285 -0.134 0.266 262 T C 1.669 176.254 174.700 -0.192 0.000 1.037 262 T CA 4.556 66.519 62.100 -0.229 0.000 1.146 262 T CB -0.107 68.667 68.868 -0.157 0.000 0.865 262 T HN -0.477 7.559 8.240 -0.213 0.076 0.435 263 E N -0.883 119.235 120.200 -0.137 0.000 2.204 263 E HA -0.255 4.040 4.350 -0.091 0.000 0.194 263 E C 0.928 177.462 176.600 -0.110 0.000 0.989 263 E CA 2.163 58.503 56.400 -0.100 0.000 0.824 263 E CB -0.301 29.361 29.700 -0.063 0.000 0.756 263 E HN -0.467 7.819 8.360 -0.124 0.000 0.477 264 L N -4.302 116.835 121.223 -0.143 0.000 2.221 264 L HA -0.135 4.153 4.340 -0.087 0.000 0.202 264 L C 0.398 177.184 176.870 -0.140 0.000 1.074 264 L CA 1.650 56.418 54.840 -0.121 0.000 0.795 264 L CB 1.074 43.073 42.059 -0.100 0.000 0.960 264 L HN -0.820 7.162 8.230 -0.179 0.140 0.458 265 I N -9.163 111.278 120.570 -0.216 0.000 4.456 265 I HA 0.208 4.268 4.170 -0.184 0.000 0.329 265 I C -0.175 175.681 176.117 -0.436 0.000 1.313 265 I CA -0.891 60.264 61.300 -0.243 0.000 1.205 265 I CB 2.535 40.433 38.000 -0.171 0.000 1.179 265 I HN -0.045 8.011 8.210 -0.257 0.000 0.419 266 G N -0.995 107.558 108.800 -0.411 0.000 2.259 266 G HA2 -0.405 3.447 3.960 -0.328 0.000 0.217 266 G HA3 -0.405 3.229 3.960 -0.544 0.000 0.217 266 G C -0.958 173.573 174.900 -0.615 0.000 1.001 266 G CA 0.169 44.981 45.100 -0.480 0.000 0.627 266 G HN -0.524 7.566 8.290 -0.334 0.000 0.501 267 Y N 0.538 120.597 120.300 -0.403 0.000 2.411 267 Y HA -0.183 4.262 4.550 -0.421 -0.147 0.333 267 Y C 0.492 176.120 175.900 -0.454 0.000 1.186 267 Y CA -0.015 57.831 58.100 -0.423 0.000 1.381 267 Y CB 0.065 38.296 38.460 -0.381 0.000 1.273 267 Y HN -0.564 7.339 8.280 -0.536 0.055 0.546 268 H N 3.392 122.448 119.070 -0.024 0.000 2.548 268 H HA 0.360 4.859 4.556 -0.096 0.000 0.331 268 H C -0.454 174.792 175.328 -0.136 0.000 1.093 268 H CA -1.329 54.671 56.048 -0.080 0.000 1.367 268 H CB -0.322 29.404 29.762 -0.060 0.000 1.455 268 H HN 0.083 8.578 8.280 -0.176 -0.321 0.519 269 P HA -0.320 3.922 4.420 -0.298 0.000 0.217 269 P C 0.904 178.108 177.300 -0.159 0.000 1.151 269 P CA 2.746 65.727 63.100 -0.198 0.000 0.849 269 P CB 0.204 31.772 31.700 -0.220 0.000 0.787 270 E N -3.360 116.798 120.200 -0.070 0.000 2.153 270 E HA -0.310 4.002 4.350 -0.062 0.000 0.194 270 E C 1.717 178.286 176.600 -0.051 0.000 0.988 270 E CA 2.702 59.069 56.400 -0.055 0.000 0.811 270 E CB -1.545 28.131 29.700 -0.040 0.000 0.746 270 E HN 0.598 8.923 8.360 -0.033 0.015 0.466 271 E N -1.424 118.756 120.200 -0.033 0.000 2.427 271 E HA -0.122 4.221 4.350 -0.011 0.000 0.196 271 E C 1.232 177.775 176.600 -0.095 0.000 1.028 271 E CA 1.508 57.894 56.400 -0.022 0.000 0.864 271 E CB -0.276 29.459 29.700 0.059 0.000 0.813 271 E HN -0.484 7.857 8.360 -0.001 0.018 0.514 272 L N -2.139 118.941 121.223 -0.238 0.000 2.375 272 L HA -0.028 4.109 4.340 -0.339 0.000 0.215 272 L C -0.310 176.452 176.870 -0.180 0.000 1.108 272 L CA -0.053 54.533 54.840 -0.423 0.000 0.830 272 L CB 0.612 42.043 42.059 -1.047 0.000 0.959 272 L HN -0.650 7.277 8.230 -0.254 0.150 0.457 273 L N -3.048 118.119 121.223 -0.094 0.000 2.490 273 L HA -0.492 4.062 4.340 0.076 -0.168 0.274 273 L C 1.314 178.221 176.870 0.063 0.000 1.201 273 L CA 1.070 55.923 54.840 0.021 0.000 0.869 273 L CB -0.365 41.700 42.059 0.009 0.000 1.123 273 L HN -0.935 7.228 8.230 -0.111 0.000 0.484 274 G N 2.007 110.875 108.800 0.112 0.000 2.176 274 G HA2 -0.402 3.616 3.960 0.097 0.000 0.253 274 G HA3 -0.402 3.600 3.960 0.071 0.000 0.253 274 G C -0.746 174.231 174.900 0.127 0.000 0.979 274 G CA -0.026 45.134 45.100 0.100 0.000 0.641 274 G HN 0.363 8.737 8.290 0.140 0.000 0.530 275 R N 0.323 120.942 120.500 0.199 0.000 2.368 275 R HA 0.191 4.618 4.340 0.145 0.000 0.302 275 R C -0.735 175.783 176.300 0.363 0.000 1.002 275 R CA -1.344 54.899 56.100 0.238 0.000 0.929 275 R CB 1.675 32.137 30.300 0.271 0.000 1.073 275 R HN -0.449 7.891 8.270 0.225 0.065 0.464 276 S N 3.074 118.915 115.700 0.235 0.000 2.564 276 S HA -0.128 4.614 4.470 0.192 -0.156 0.278 276 S C 1.508 176.270 174.600 0.270 0.000 1.333 276 S CA -0.677 57.649 58.200 0.209 0.000 1.048 276 S CB 0.918 64.212 63.200 0.156 0.000 0.900 276 S HN 0.214 8.745 8.310 0.153 -0.129 0.505 277 A N 8.310 131.176 122.820 0.076 0.000 1.958 277 A HA -0.308 4.087 4.320 0.125 0.000 0.221 277 A C 1.723 179.032 177.584 -0.458 0.000 1.178 277 A CA 2.946 54.904 52.037 -0.133 0.000 0.642 277 A CB -0.425 18.338 19.000 -0.394 0.000 0.816 277 A HN 0.573 8.720 8.150 -0.004 0.000 0.453 278 Y N -3.450 116.657 120.300 -0.321 0.000 2.403 278 Y HA -0.361 3.862 4.550 -0.546 0.000 0.291 278 Y C 2.831 178.572 175.900 -0.265 0.000 1.143 278 Y CA 3.004 60.900 58.100 -0.339 0.000 1.257 278 Y CB -0.438 37.948 38.460 -0.124 0.000 0.984 278 Y HN -0.639 7.560 8.280 -0.100 0.021 0.550 279 E N -1.465 118.657 120.200 -0.129 0.000 2.333 279 E HA -0.259 3.960 4.350 -0.219 0.000 0.198 279 E C 0.562 176.865 176.600 -0.495 0.000 1.007 279 E CA 2.179 58.362 56.400 -0.361 0.000 0.845 279 E CB -0.096 29.244 29.700 -0.601 0.000 0.766 279 E HN -0.490 7.702 8.360 -0.066 0.128 0.507 280 F N -5.167 114.700 119.950 -0.137 0.000 2.704 280 F HA 0.096 4.650 4.527 0.045 0.000 0.304 280 F C -1.146 174.755 175.800 0.168 0.000 1.094 280 F CA 0.109 58.100 58.000 -0.015 0.000 1.275 280 F CB 1.114 40.106 39.000 -0.013 0.000 1.073 280 F HN -0.699 7.455 8.300 -0.139 0.062 0.586 281 Y N -1.045 119.465 120.300 0.350 0.000 2.319 281 Y HA 0.245 5.188 4.550 0.401 -0.152 0.328 281 Y C 0.694 176.761 175.900 0.278 0.000 1.133 281 Y CA -1.554 56.740 58.100 0.324 0.000 1.265 281 Y CB 0.194 38.782 38.460 0.215 0.000 1.218 281 Y HN -0.996 7.306 8.280 0.037 0.000 0.508 282 H N 4.037 123.284 119.070 0.295 0.000 2.972 282 H HA -0.234 4.301 4.556 -0.034 0.000 0.343 282 H C 1.308 176.656 175.328 0.034 0.000 1.054 282 H CA 1.117 57.138 56.048 -0.046 0.000 1.412 282 H CB 2.423 31.906 29.762 -0.464 0.000 1.385 282 H HN -0.339 8.238 8.280 0.494 0.000 0.600 283 A N 7.758 130.526 122.820 -0.087 0.000 1.948 283 A HA -0.230 4.134 4.320 0.073 0.000 0.220 283 A C 1.880 179.566 177.584 0.170 0.000 1.177 283 A CA 2.950 55.016 52.037 0.048 0.000 0.636 283 A CB 0.088 19.060 19.000 -0.047 0.000 0.815 283 A HN 0.904 8.768 8.150 -0.476 0.000 0.449 284 L N -5.714 115.722 121.223 0.354 0.000 2.552 284 L HA -0.171 4.246 4.340 0.129 0.000 0.227 284 L C 0.789 177.720 176.870 0.101 0.000 1.146 284 L CA 1.337 56.282 54.840 0.174 0.000 0.858 284 L CB -0.349 41.770 42.059 0.100 0.000 0.969 284 L HN -0.576 8.122 8.230 0.806 0.015 0.451 285 D N -3.386 117.086 120.400 0.119 0.000 2.398 285 D HA 0.195 4.863 4.640 0.048 0.000 0.210 285 D C 0.784 177.111 176.300 0.045 0.000 1.094 285 D CA 0.359 54.396 54.000 0.063 0.000 0.839 285 D CB 1.035 41.870 40.800 0.058 0.000 0.963 285 D HN -0.401 7.918 8.370 0.181 0.160 0.506 286 S N 1.122 116.893 115.700 0.118 0.000 2.368 286 S HA -0.252 4.357 4.470 0.232 0.000 0.225 286 S C 1.604 176.280 174.600 0.126 0.000 1.030 286 S CA 3.929 62.233 58.200 0.173 0.000 0.999 286 S CB -0.308 63.005 63.200 0.189 0.000 0.844 286 S HN -0.605 7.786 8.310 0.134 0.000 0.459 287 E N -0.298 119.949 120.200 0.078 0.000 2.072 287 E HA -0.289 4.098 4.350 0.062 0.000 0.191 287 E C 1.802 178.431 176.600 0.047 0.000 0.985 287 E CA 3.263 59.697 56.400 0.058 0.000 0.801 287 E CB -0.702 29.023 29.700 0.040 0.000 0.750 287 E HN 0.411 8.814 8.360 0.073 0.000 0.452 288 N N -0.143 118.572 118.700 0.024 0.000 2.166 288 N HA -0.234 4.511 4.740 0.008 0.000 0.186 288 N C 2.273 177.760 175.510 -0.039 0.000 1.019 288 N CA 2.765 55.813 53.050 -0.002 0.000 0.856 288 N CB -0.668 37.815 38.487 -0.006 0.000 0.993 288 N HN -0.059 8.337 8.380 0.026 0.000 0.426 289 M N -0.466 119.076 119.600 -0.097 0.000 2.175 289 M HA -0.205 4.109 4.480 -0.277 0.000 0.264 289 M C 2.107 178.511 176.300 0.173 0.000 1.063 289 M CA 1.951 57.146 55.300 -0.175 0.000 1.119 289 M CB -1.245 30.977 32.600 -0.630 0.000 1.377 289 M HN 0.004 8.235 8.290 -0.098 0.000 0.415 290 T N 2.568 117.278 114.554 0.259 0.000 2.720 290 T HA -0.394 4.232 4.350 0.460 0.000 0.268 290 T C 2.175 176.985 174.700 0.184 0.000 1.037 290 T CA 4.600 66.879 62.100 0.298 0.000 1.144 290 T CB -0.328 68.633 68.868 0.155 0.000 0.864 290 T HN -0.274 8.097 8.240 0.217 0.000 0.444 291 K N 1.037 121.495 120.400 0.096 0.000 2.057 291 K HA -0.247 4.108 4.320 0.060 0.000 0.206 291 K C 2.589 179.212 176.600 0.039 0.000 1.050 291 K CA 3.324 59.645 56.287 0.056 0.000 0.935 291 K CB -0.125 32.392 32.500 0.028 0.000 0.715 291 K HN -0.642 7.654 8.250 0.078 0.000 0.439 292 S N -0.002 115.700 115.700 0.003 0.000 2.382 292 S HA -0.380 4.054 4.470 -0.060 0.000 0.228 292 S C 1.632 176.184 174.600 -0.080 0.000 1.027 292 S CA 3.930 62.086 58.200 -0.074 0.000 0.991 292 S CB -0.048 63.046 63.200 -0.177 0.000 0.823 292 S HN -0.422 7.886 8.310 -0.004 0.000 0.469 293 H N 1.246 120.284 119.070 -0.053 0.000 2.353 293 H HA -0.313 4.203 4.556 -0.068 0.000 0.300 293 H C 2.355 177.689 175.328 0.011 0.000 1.090 293 H CA 4.343 60.374 56.048 -0.028 0.000 1.327 293 H CB 0.134 29.915 29.762 0.032 0.000 1.383 293 H HN -0.111 8.278 8.280 0.181 0.000 0.508 294 Q N -1.529 118.362 119.800 0.152 0.000 2.084 294 Q HA -0.415 3.984 4.340 0.098 0.000 0.202 294 Q C 2.425 178.458 176.000 0.054 0.000 0.978 294 Q CA 3.661 59.519 55.803 0.092 0.000 0.844 294 Q CB -0.131 28.651 28.738 0.074 0.000 0.898 294 Q HN -0.154 8.217 8.270 0.168 0.000 0.426 295 N N 0.222 118.941 118.700 0.031 0.000 2.120 295 N HA -0.265 4.486 4.740 0.019 0.000 0.188 295 N C 2.191 177.707 175.510 0.010 0.000 1.024 295 N CA 2.856 55.913 53.050 0.013 0.000 0.852 295 N CB -0.318 38.166 38.487 -0.005 0.000 1.003 295 N HN -0.370 8.027 8.380 0.028 0.000 0.424 296 L N 1.401 122.618 121.223 -0.011 0.000 2.042 296 L HA -0.225 4.103 4.340 -0.020 0.000 0.210 296 L C 1.675 178.563 176.870 0.030 0.000 1.076 296 L CA 3.359 58.187 54.840 -0.019 0.000 0.749 296 L CB -0.244 41.764 42.059 -0.084 0.000 0.893 296 L HN -0.089 8.125 8.230 -0.026 0.000 0.432 297 C N -4.156 115.174 119.300 0.049 0.000 2.446 297 C HA -0.264 4.244 4.460 0.081 0.000 0.279 297 C C 1.489 176.538 174.990 0.098 0.000 1.366 297 C CA 3.903 62.968 59.018 0.079 0.000 1.763 297 C CB -0.242 27.545 27.740 0.078 0.000 1.929 297 C HN -0.417 7.843 8.230 0.050 0.000 0.509 298 T N -0.329 114.267 114.554 0.069 0.000 2.809 298 T HA -0.203 4.182 4.350 0.058 0.000 0.260 298 T C 1.076 175.809 174.700 0.055 0.000 1.039 298 T CA 3.017 65.151 62.100 0.056 0.000 1.141 298 T CB 0.341 69.231 68.868 0.037 0.000 0.869 298 T HN -0.510 7.744 8.240 0.057 0.021 0.437 299 K N -2.222 118.211 120.400 0.054 0.000 2.348 299 K HA 0.055 4.394 4.320 0.031 0.000 0.194 299 K C 0.586 177.231 176.600 0.075 0.000 1.052 299 K CA 0.376 56.689 56.287 0.044 0.000 1.004 299 K CB 1.312 33.827 32.500 0.024 0.000 0.873 299 K HN -0.222 8.059 8.250 0.051 0.000 0.523 300 G N -1.377 107.496 108.800 0.121 0.000 2.232 300 G HA2 -0.386 3.746 3.960 0.287 0.000 0.226 300 G HA3 -0.386 3.709 3.960 0.225 0.000 0.226 300 G C -1.825 173.131 174.900 0.093 0.000 0.996 300 G CA 0.105 45.322 45.100 0.194 0.000 0.626 300 G HN 0.071 8.321 8.290 0.109 0.106 0.509 301 Q N -2.135 117.690 119.800 0.042 0.000 2.435 301 Q HA 0.814 5.318 4.340 -0.008 -0.169 0.282 301 Q C -1.651 174.340 176.000 -0.016 0.000 1.020 301 Q CA -0.836 54.971 55.803 0.005 0.000 0.820 301 Q CB 5.137 33.882 28.738 0.011 0.000 1.436 301 Q HN -0.471 7.757 8.270 0.039 0.065 0.395 302 V N 0.679 120.569 119.914 -0.040 0.000 3.147 302 V HA 0.398 4.497 4.120 -0.036 0.000 0.299 302 V C -2.660 173.402 176.094 -0.054 0.000 1.302 302 V CA -1.260 61.009 62.300 -0.051 0.000 1.015 302 V CB 3.943 35.717 31.823 -0.081 0.000 1.086 302 V HN 0.420 8.582 8.190 -0.046 0.000 0.437 303 V N 5.150 125.040 119.914 -0.040 0.000 2.384 303 V HA 0.465 4.721 4.120 -0.026 -0.152 0.287 303 V C -0.472 175.606 176.094 -0.027 0.000 1.020 303 V CA -1.407 60.877 62.300 -0.026 0.000 0.850 303 V CB 1.483 33.299 31.823 -0.011 0.000 0.987 303 V HN 0.169 8.338 8.190 -0.034 0.000 0.436 304 S N 8.389 124.079 115.700 -0.017 0.000 2.593 304 S HA 0.139 4.569 4.470 -0.066 0.000 0.269 304 S C 1.910 176.548 174.600 0.063 0.000 1.334 304 S CA -0.576 57.618 58.200 -0.009 0.000 1.015 304 S CB 0.742 63.954 63.200 0.021 0.000 0.912 304 S HN 0.242 8.548 8.310 -0.007 0.000 0.541 305 G N 0.746 109.587 108.800 0.068 0.000 2.653 305 G HA2 0.112 4.122 3.960 0.084 0.000 0.265 305 G HA3 0.112 4.129 3.960 0.094 0.000 0.265 305 G C -1.418 173.617 174.900 0.224 0.000 1.237 305 G CA -1.251 43.914 45.100 0.109 0.000 0.946 305 G HN 0.194 nan 8.290 nan 0.000 0.522 306 Q N -0.702 119.223 119.800 0.207 0.000 2.300 306 Q HA 0.053 4.887 4.340 0.261 -0.337 0.280 306 Q C -0.485 175.810 176.000 0.492 0.000 1.033 306 Q CA 0.843 56.825 55.803 0.299 0.000 0.903 306 Q CB 0.475 29.316 28.738 0.172 0.000 1.195 306 Q HN 0.108 8.464 8.270 0.143 0.000 0.386 307 Y N -0.943 119.551 120.300 0.323 0.000 2.677 307 Y HA 0.563 5.185 4.550 0.121 0.000 0.334 307 Y C -2.761 173.099 175.900 -0.066 0.000 1.154 307 Y CA -2.764 55.406 58.100 0.118 0.000 1.070 307 Y CB 2.354 40.801 38.460 -0.022 0.000 1.294 307 Y HN 0.463 8.833 8.280 0.150 0.000 0.475 308 R N -0.578 119.812 120.500 -0.184 0.000 2.343 308 R HA 0.713 5.155 4.340 -0.492 -0.397 0.320 308 R C -1.311 175.137 176.300 0.246 0.000 0.956 308 R CA -1.447 54.447 56.100 -0.342 0.000 0.836 308 R CB 2.489 32.345 30.300 -0.740 0.000 1.151 308 R HN 0.239 8.766 8.270 -0.012 -0.265 0.450 309 M N 5.360 125.130 119.600 0.283 0.000 2.268 309 M HA 0.528 5.574 4.480 0.639 -0.182 0.344 309 M C -1.977 174.588 176.300 0.442 0.000 1.106 309 M CA -1.222 54.369 55.300 0.486 0.000 1.010 309 M CB 3.664 36.499 32.600 0.392 0.000 1.649 309 M HN 0.271 8.627 8.290 0.109 0.000 0.443 310 L N 7.153 128.621 121.223 0.409 0.000 2.559 310 L HA 0.018 4.090 4.340 -0.693 -0.148 0.274 310 L C -1.856 175.078 176.870 0.106 0.000 1.205 310 L CA 0.529 55.336 54.840 -0.056 0.000 0.907 310 L CB 0.573 42.658 42.059 0.043 0.000 1.153 310 L HN 0.225 8.771 8.230 0.527 0.000 0.490 311 A N 5.401 128.135 122.820 -0.142 0.000 2.293 311 A HA 0.182 4.408 4.320 -0.156 0.000 0.302 311 A C -0.360 176.993 177.584 -0.385 0.000 1.119 311 A CA -1.243 50.673 52.037 -0.203 0.000 0.823 311 A CB 1.734 20.617 19.000 -0.195 0.000 1.097 311 A HN 0.267 8.228 8.150 -0.316 0.000 0.491 312 K N 3.263 123.129 120.400 -0.891 0.000 2.063 312 K HA -0.314 3.510 4.320 -0.826 0.000 0.208 312 K C 0.570 176.754 176.600 -0.694 0.000 1.048 312 K CA 2.422 58.094 56.287 -1.026 0.000 0.928 312 K CB 0.226 31.878 32.500 -1.415 0.000 0.713 312 K HN 0.020 7.627 8.250 -1.071 0.000 0.442 313 H N -3.134 115.772 119.070 -0.273 0.000 2.591 313 H HA 0.203 4.671 4.556 -0.146 0.000 0.302 313 H C -0.923 174.320 175.328 -0.143 0.000 1.163 313 H CA -0.986 54.958 56.048 -0.172 0.000 1.049 313 H CB -1.151 28.519 29.762 -0.153 0.000 1.543 313 H HN -0.253 7.783 8.280 -0.406 0.000 0.523 314 G N -1.965 106.768 108.800 -0.111 0.000 2.730 314 G HA2 -0.353 3.510 3.960 -0.163 0.000 0.686 314 G HA3 -0.353 3.565 3.960 -0.070 0.000 0.686 314 G C -1.054 173.752 174.900 -0.156 0.000 1.343 314 G CA -0.370 44.656 45.100 -0.123 0.000 0.826 314 G HN -0.617 7.505 8.290 -0.170 0.066 0.582 315 G N -1.186 107.499 108.800 -0.193 0.000 2.760 315 G HA2 -0.263 3.757 3.960 0.023 0.000 0.246 315 G HA3 -0.263 3.697 3.960 -0.044 -0.027 0.246 315 G C -2.478 172.200 174.900 -0.369 0.000 1.359 315 G CA -0.256 44.771 45.100 -0.120 0.000 0.861 315 G HN -0.279 7.897 8.290 -0.190 0.000 0.541 316 Y N -3.399 116.907 120.300 0.011 0.000 2.562 316 Y HA 0.581 5.322 4.550 0.019 -0.179 0.345 316 Y C -0.848 175.015 175.900 -0.062 0.000 1.045 316 Y CA -0.876 57.214 58.100 -0.017 0.000 1.028 316 Y CB 5.036 43.467 38.460 -0.048 0.000 1.297 316 Y HN -0.288 8.093 8.280 0.169 0.000 0.463 317 V N -0.000 119.968 119.914 0.089 0.000 2.495 317 V HA 0.317 4.478 4.120 0.069 0.000 0.298 317 V C -0.810 175.264 176.094 -0.033 0.000 1.031 317 V CA -1.522 60.805 62.300 0.045 0.000 0.871 317 V CB 2.853 34.708 31.823 0.053 0.000 0.988 317 V HN 0.478 8.741 8.190 0.121 0.000 0.432 318 W N 6.451 127.747 121.300 -0.007 0.000 2.216 318 W HA 0.229 5.031 4.660 -0.100 -0.202 0.326 318 W C -0.302 176.118 176.519 -0.166 0.000 1.319 318 W CA 1.015 58.308 57.345 -0.086 0.000 1.213 318 W CB 0.619 30.040 29.460 -0.065 0.000 1.171 318 W HN 0.081 8.432 8.180 0.285 0.000 0.557 319 L N -4.110 117.059 121.223 -0.090 0.000 2.600 319 L HA 0.962 5.363 4.340 -0.051 -0.091 0.257 319 L C -2.517 174.206 176.870 -0.244 0.000 1.048 319 L CA -1.768 52.971 54.840 -0.168 0.000 0.869 319 L CB 4.427 46.380 42.059 -0.178 0.000 1.482 319 L HN 0.876 8.957 8.230 -0.247 0.000 0.408 320 E N -3.648 116.534 120.200 -0.031 0.000 2.317 320 E HA 0.793 5.382 4.350 0.193 -0.124 0.270 320 E C -1.339 175.344 176.600 0.137 0.000 0.885 320 E CA -1.927 54.543 56.400 0.117 0.000 0.760 320 E CB 4.007 33.792 29.700 0.140 0.000 1.227 320 E HN 0.037 8.409 8.360 0.021 0.000 0.434 321 T N 3.464 118.128 114.554 0.184 0.000 2.881 321 T HA 0.576 5.156 4.350 0.041 -0.205 0.290 321 T C -2.002 172.711 174.700 0.021 0.000 1.000 321 T CA -0.832 61.322 62.100 0.090 0.000 0.978 321 T CB 3.158 72.103 68.868 0.129 0.000 0.997 321 T HN 0.559 8.932 8.240 0.220 0.000 0.443 322 Q N 7.999 127.791 119.800 -0.012 0.000 2.331 322 Q HA 0.479 4.942 4.340 -0.031 -0.142 0.257 322 Q C -1.348 174.622 176.000 -0.049 0.000 0.957 322 Q CA -1.604 54.181 55.803 -0.030 0.000 0.923 322 Q CB 2.540 31.263 28.738 -0.026 0.000 1.212 322 Q HN 0.184 8.444 8.270 -0.016 0.000 0.443 323 G N 5.120 113.877 108.800 -0.072 0.000 2.400 323 G HA2 0.765 5.029 3.960 -0.079 0.000 0.333 323 G HA3 0.765 4.646 3.960 -0.130 0.000 0.333 323 G C -2.383 172.480 174.900 -0.063 0.000 1.143 323 G CA -1.336 43.710 45.100 -0.089 0.000 0.914 323 G HN 0.634 8.879 8.290 -0.076 0.000 0.480 324 T N 5.260 119.781 114.554 -0.054 0.000 2.971 324 T HA 0.443 4.921 4.350 -0.025 -0.143 0.304 324 T C -1.049 173.609 174.700 -0.070 0.000 1.038 324 T CA -0.410 61.667 62.100 -0.038 0.000 1.007 324 T CB 3.439 72.295 68.868 -0.020 0.000 1.055 324 T HN 0.436 8.643 8.240 -0.056 0.000 0.451 325 V N 7.468 127.322 119.914 -0.099 0.000 2.546 325 V HA 0.259 4.382 4.120 -0.246 -0.151 0.284 325 V C -0.652 175.247 176.094 -0.326 0.000 1.050 325 V CA -0.380 61.752 62.300 -0.281 0.000 0.981 325 V CB 0.972 32.512 31.823 -0.472 0.000 0.990 325 V HN 0.367 8.528 8.190 -0.048 0.000 0.474 326 I N 6.649 127.016 120.570 -0.338 0.000 2.339 326 I HA 0.227 4.345 4.170 -0.087 0.000 0.290 326 I C -1.593 174.355 176.117 -0.282 0.000 0.994 326 I CA -2.289 58.896 61.300 -0.191 0.000 1.191 326 I CB 0.607 38.552 38.000 -0.092 0.000 1.343 326 I HN 0.506 8.526 8.210 -0.317 0.000 0.458 327 Y N 6.072 126.374 120.300 0.005 0.000 2.377 327 Y HA 0.077 4.632 4.550 0.008 0.000 0.339 327 Y C -0.614 175.288 175.900 0.004 0.000 1.011 327 Y CA -0.316 57.788 58.100 0.006 0.000 1.093 327 Y CB 2.134 40.597 38.460 0.004 0.000 1.201 327 Y HN 0.101 8.477 8.280 0.160 0.000 0.455 335 Q N 1.637 121.377 119.800 -0.100 0.000 2.387 335 Q HA 0.168 4.496 4.340 -0.021 0.000 0.208 335 Q C -0.288 175.679 176.000 -0.055 0.000 0.935 335 Q CA 1.309 57.082 55.803 -0.050 0.000 0.891 335 Q CB 2.887 31.605 28.738 -0.033 0.000 1.007 335 Q HN 0.745 8.911 8.270 -0.174 0.000 0.548 336 C N -8.059 111.184 119.300 -0.095 0.000 3.259 336 C HA 0.504 5.015 4.460 -0.031 -0.070 0.344 336 C C -2.417 172.524 174.990 -0.082 0.000 1.401 336 C CA -2.029 56.957 59.018 -0.055 0.000 1.219 336 C CB 2.842 30.570 27.740 -0.020 0.000 1.521 336 C HN -0.692 7.449 8.230 -0.148 0.000 0.455 337 I N -0.530 120.029 120.570 -0.018 0.000 2.474 337 I HA 0.570 4.862 4.170 -0.071 -0.164 0.294 337 I C -1.291 174.853 176.117 0.045 0.000 1.005 337 I CA -1.299 59.988 61.300 -0.021 0.000 1.113 337 I CB 3.481 41.466 38.000 -0.026 0.000 1.289 337 I HN 0.446 8.673 8.210 0.028 0.000 0.436 338 M N 5.920 125.529 119.600 0.014 0.000 2.181 338 M HA 0.589 5.277 4.480 0.095 -0.152 0.323 338 M C -1.390 174.927 176.300 0.028 0.000 1.004 338 M CA -0.816 54.511 55.300 0.046 0.000 0.941 338 M CB 2.875 35.484 32.600 0.015 0.000 1.579 338 M HN 0.649 8.927 8.290 -0.021 0.000 0.427 339 C N 4.136 123.475 119.300 0.065 0.000 2.322 339 C HA 0.606 5.253 4.460 -0.025 -0.202 0.324 339 C C -0.804 174.182 174.990 -0.007 0.000 1.284 339 C CA -1.572 57.453 59.018 0.011 0.000 1.606 339 C CB 2.305 30.052 27.740 0.012 0.000 2.251 339 C HN 0.792 9.095 8.230 0.122 0.000 0.502 340 V N 6.943 126.834 119.914 -0.039 0.000 2.350 340 V HA 0.051 4.128 4.120 -0.072 0.000 0.276 340 V C -1.663 174.357 176.094 -0.123 0.000 1.028 340 V CA -0.476 61.784 62.300 -0.066 0.000 0.860 340 V CB 0.502 32.306 31.823 -0.031 0.000 0.990 340 V HN 0.641 8.809 8.190 -0.035 0.000 0.453 341 N N 7.341 125.856 118.700 -0.308 0.000 2.408 341 N HA 0.454 5.206 4.740 -0.213 -0.140 0.280 341 N C -1.912 173.439 175.510 -0.265 0.000 1.002 341 N CA -1.069 51.719 53.050 -0.437 0.000 0.907 341 N CB 2.905 40.706 38.487 -1.142 0.000 1.161 341 N HN 0.234 8.377 8.380 -0.396 0.000 0.488 342 Y N 5.259 125.451 120.300 -0.179 0.000 2.331 342 Y HA 0.462 5.149 4.550 -0.052 -0.167 0.334 342 Y C -2.077 173.818 175.900 -0.008 0.000 0.960 342 Y CA -1.907 56.153 58.100 -0.067 0.000 1.130 342 Y CB 3.187 41.622 38.460 -0.042 0.000 1.164 342 Y HN 0.673 8.983 8.280 0.050 0.000 0.458 343 V N 7.507 127.142 119.914 -0.466 0.000 2.530 343 V HA -0.160 3.978 4.120 -0.160 -0.114 0.282 343 V C -1.389 174.383 176.094 -0.536 0.000 1.048 343 V CA 0.922 63.025 62.300 -0.328 0.000 0.997 343 V CB 0.422 32.172 31.823 -0.123 0.000 0.987 343 V HN 0.412 8.333 8.190 -0.447 0.000 0.477 344 L N 6.825 127.923 121.223 -0.209 0.000 2.638 344 L HA 0.233 4.457 4.340 -0.193 0.000 0.232 344 L C -0.539 176.320 176.870 -0.019 0.000 1.099 344 L CA 0.205 54.978 54.840 -0.112 0.000 0.883 344 L CB 0.655 42.723 42.059 0.015 0.000 1.136 344 L HN 0.658 8.840 8.230 -0.080 0.000 0.492 345 S N -2.774 112.950 115.700 0.039 0.000 2.638 345 S HA 0.108 4.608 4.470 0.049 0.000 0.274 345 S C -0.881 173.756 174.600 0.061 0.000 1.157 345 S CA -1.618 56.635 58.200 0.089 0.000 0.826 345 S CB 2.349 65.702 63.200 0.254 0.000 1.139 345 S HN -0.819 7.510 8.310 0.032 0.000 0.474 346 E N 0.397 120.635 120.200 0.062 0.000 2.410 346 E HA 0.092 4.456 4.350 0.022 0.000 0.255 346 E C 0.256 176.898 176.600 0.071 0.000 1.194 346 E CA -0.439 55.989 56.400 0.047 0.000 0.955 346 E CB 0.851 30.576 29.700 0.042 0.000 0.988 346 E HN 0.122 8.521 8.360 0.065 0.000 0.461 347 I N 0.991 121.585 120.570 0.040 0.000 2.618 347 I HA -0.226 4.134 4.170 0.050 -0.161 0.284 347 I C 0.115 176.272 176.117 0.066 0.000 1.146 347 I CA 1.359 62.683 61.300 0.041 0.000 1.425 347 I CB -0.040 37.961 38.000 0.001 0.000 1.383 347 I HN 0.305 8.527 8.210 0.020 0.000 0.562 348 E N 8.894 129.152 120.200 0.097 0.000 2.176 348 E HA 0.315 4.724 4.350 0.099 0.000 0.267 348 E C -1.517 175.156 176.600 0.122 0.000 0.893 348 E CA -1.208 55.262 56.400 0.117 0.000 0.761 348 E CB 2.329 32.125 29.700 0.161 0.000 1.133 348 E HN 0.398 8.821 8.360 0.105 0.000 0.409 349 K N 0.000 120.457 120.400 0.094 0.000 2.780 349 K HA 0.000 4.385 4.320 0.109 0.000 0.191 349 K CA 0.000 56.341 56.287 0.089 0.000 0.838 349 K CB 0.000 32.529 32.500 0.049 0.000 1.064 349 K HN 0.000 8.298 8.250 0.080 0.000 0.543