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 3f1n_1_A DATA FIRST_RESID 236 DATA SEQUENCE FKGLDSKTFL SEHSMDMKFT YCDDRITELI GYHPEELLGR SAYEFYHALD DATA SEQUENCE SENMTKSHQN LCTKGQVVSG QYRMLAKHGG YVWLETQGTV IYXXXXXXPQ 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 4.539 4.527 0.019 0.000 0.279 236 F C 0.000 175.814 175.800 0.023 0.000 0.967 236 F CA 0.000 58.011 58.000 0.019 0.000 1.383 236 F CB 0.000 39.011 39.000 0.019 0.000 1.145 237 K N 5.626 125.587 120.400 -0.731 0.000 2.259 237 K HA 0.330 4.478 4.320 -0.286 0.000 0.249 237 K C -0.870 175.315 176.600 -0.692 0.000 0.942 237 K CA -0.432 55.557 56.287 -0.496 0.000 0.816 237 K CB 2.329 34.672 32.500 -0.262 0.000 1.155 237 K HN 0.120 7.835 8.250 -0.891 0.000 0.428 238 G N -0.031 108.592 108.800 -0.294 0.000 2.634 238 G HA2 -0.011 3.869 3.960 -0.133 0.000 0.255 238 G HA3 -0.011 3.929 3.960 -0.034 0.000 0.255 238 G C 0.391 175.260 174.900 -0.051 0.000 1.205 238 G CA -1.018 44.005 45.100 -0.128 0.000 0.884 238 G HN 0.119 8.306 8.290 -0.173 0.000 0.549 239 L N -1.060 120.180 121.223 0.028 0.000 2.046 239 L HA -0.328 4.129 4.340 0.195 0.000 0.208 239 L C 1.967 178.916 176.870 0.133 0.000 1.077 239 L CA 2.944 57.849 54.840 0.109 0.000 0.747 239 L CB -0.219 41.869 42.059 0.047 0.000 0.896 239 L HN 0.104 8.354 8.230 0.034 0.000 0.432 240 D N -1.732 118.714 120.400 0.077 0.000 2.178 240 D HA -0.206 4.492 4.640 0.097 0.000 0.202 240 D C 1.900 178.252 176.300 0.086 0.000 0.974 240 D CA 3.041 57.090 54.000 0.082 0.000 0.841 240 D CB -0.315 40.520 40.800 0.059 0.000 0.953 240 D HN 0.077 8.481 8.370 0.056 0.000 0.478 241 S N -2.856 112.876 115.700 0.052 0.000 2.419 241 S HA -0.300 4.192 4.470 0.036 0.000 0.235 241 S C 0.713 175.338 174.600 0.042 0.000 1.019 241 S CA 2.389 60.607 58.200 0.030 0.000 0.982 241 S CB 0.045 63.236 63.200 -0.015 0.000 0.789 241 S HN -0.464 7.857 8.310 0.036 0.010 0.490 242 K N -2.033 118.404 120.400 0.061 0.000 2.373 242 K HA 0.141 4.462 4.320 0.001 0.000 0.202 242 K C -1.537 175.131 176.600 0.113 0.000 1.025 242 K CA -0.965 55.331 56.287 0.014 0.000 1.115 242 K CB 1.141 33.555 32.500 -0.143 0.000 0.858 242 K HN -0.641 7.513 8.250 0.092 0.151 0.525 243 T N 2.405 117.082 114.554 0.205 0.000 2.797 243 T HA 0.799 5.463 4.350 0.183 -0.204 0.279 243 T C -1.566 173.285 174.700 0.252 0.000 0.991 243 T CA -0.515 61.710 62.100 0.210 0.000 0.979 243 T CB 1.977 70.959 68.868 0.190 0.000 0.943 243 T HN -0.681 7.500 8.240 0.179 0.166 0.444 244 F N 1.964 121.971 119.950 0.095 0.000 2.578 244 F HA 0.518 5.214 4.527 0.082 -0.119 0.311 244 F C -2.910 172.963 175.800 0.121 0.000 1.094 244 F CA -2.531 55.521 58.000 0.086 0.000 0.923 244 F CB 3.032 42.063 39.000 0.051 0.000 1.230 244 F HN 0.483 8.663 8.300 -0.200 0.000 0.450 245 L N 3.801 125.171 121.223 0.246 0.000 2.312 245 L HA 0.848 5.424 4.340 0.091 -0.181 0.281 245 L C -1.156 175.915 176.870 0.336 0.000 1.070 245 L CA -1.365 53.597 54.840 0.204 0.000 0.805 245 L CB 2.871 45.063 42.059 0.221 0.000 1.174 245 L HN 0.551 9.345 8.230 0.295 -0.387 0.434 246 S N 3.037 118.908 115.700 0.285 0.000 2.570 246 S HA 0.579 5.358 4.470 0.324 -0.114 0.286 246 S C -1.913 172.784 174.600 0.163 0.000 1.099 246 S CA -2.062 56.312 58.200 0.290 0.000 0.913 246 S CB 3.430 66.876 63.200 0.409 0.000 1.085 246 S HN 0.473 8.906 8.310 0.205 0.000 0.480 247 E N 1.558 121.770 120.200 0.020 0.000 2.212 247 E HA 0.891 5.465 4.350 0.064 -0.186 0.268 247 E C -1.315 175.049 176.600 -0.392 0.000 0.902 247 E CA -2.065 54.319 56.400 -0.028 0.000 0.779 247 E CB 3.446 33.198 29.700 0.087 0.000 1.172 247 E HN 0.137 8.528 8.360 0.052 0.000 0.409 248 H N 3.483 122.528 119.070 -0.042 0.000 2.895 248 H HA 0.943 5.639 4.556 -0.071 -0.183 0.373 248 H C 0.225 175.528 175.328 -0.043 0.000 1.174 248 H CA -1.679 54.315 56.048 -0.090 0.000 1.144 248 H CB 4.793 34.425 29.762 -0.217 0.000 1.793 248 H HN 0.721 9.054 8.280 0.087 0.000 0.551 249 S N 0.755 116.509 115.700 0.090 0.000 2.617 249 S HA 0.145 4.647 4.470 0.053 0.000 0.259 249 S C 1.546 176.197 174.600 0.084 0.000 1.301 249 S CA -0.817 57.426 58.200 0.071 0.000 0.984 249 S CB 0.950 64.190 63.200 0.065 0.000 0.954 249 S HN 0.204 8.564 8.310 0.084 0.000 0.572 250 M N -1.980 117.671 119.600 0.085 0.000 2.460 250 M HA -0.202 4.359 4.480 0.134 0.000 0.263 250 M C -0.587 175.850 176.300 0.228 0.000 1.071 250 M CA 0.791 56.171 55.300 0.133 0.000 1.096 250 M CB -1.032 31.627 32.600 0.098 0.000 1.408 250 M HN 0.547 8.879 8.290 0.070 0.000 0.463 251 D N -6.014 114.487 120.400 0.168 0.000 2.319 251 D HA -0.073 4.758 4.640 0.319 0.000 0.230 251 D C 0.067 176.458 176.300 0.152 0.000 1.094 251 D CA -0.643 53.482 54.000 0.208 0.000 0.856 251 D CB -1.030 39.851 40.800 0.134 0.000 0.915 251 D HN -0.382 8.034 8.370 0.126 0.030 0.517 252 M N -7.047 112.562 119.600 0.015 0.000 2.908 252 M HA -0.514 3.888 4.480 -0.219 -0.053 0.191 252 M C -0.889 175.430 176.300 0.032 0.000 0.619 252 M CA 0.820 56.034 55.300 -0.143 0.000 0.709 252 M CB -3.008 29.354 32.600 -0.396 0.000 2.554 252 M HN -0.221 7.912 8.290 0.030 0.176 0.356 253 K N -0.604 119.863 120.400 0.111 0.000 2.401 253 K HA -0.079 4.470 4.320 0.201 -0.109 0.278 253 K C 0.325 177.012 176.600 0.144 0.000 1.018 253 K CA 0.662 57.045 56.287 0.159 0.000 0.981 253 K CB 0.396 32.974 32.500 0.130 0.000 0.933 253 K HN -0.784 7.759 8.250 0.105 -0.231 0.477 254 F N 3.522 123.515 119.950 0.071 0.000 2.578 254 F HA -0.040 4.365 4.527 -0.474 -0.163 0.376 254 F C 1.516 177.253 175.800 -0.105 0.000 1.085 254 F CA 1.744 59.641 58.000 -0.173 0.000 1.260 254 F CB 0.056 38.959 39.000 -0.162 0.000 1.095 254 F HN 0.052 8.639 8.300 0.479 0.000 0.573 255 T N 2.248 116.825 114.554 0.038 0.000 2.959 255 T HA 0.086 4.487 4.350 0.084 0.000 0.254 255 T C -0.899 173.888 174.700 0.145 0.000 1.003 255 T CA -0.277 61.869 62.100 0.078 0.000 0.950 255 T CB 1.624 70.525 68.868 0.054 0.000 1.090 255 T HN 0.627 8.709 8.240 -0.086 0.106 0.503 256 Y N 0.842 121.138 120.300 -0.006 0.000 2.558 256 Y HA 0.161 4.721 4.550 0.016 0.000 0.333 256 Y C -2.729 173.210 175.900 0.065 0.000 1.125 256 Y CA 0.047 58.156 58.100 0.016 0.000 1.039 256 Y CB 3.181 41.645 38.460 0.006 0.000 1.331 256 Y HN -0.546 7.804 8.280 0.117 0.000 0.456 257 C N 6.261 125.061 119.300 -0.834 0.000 2.782 257 C HA 0.472 4.919 4.460 -0.274 -0.151 0.328 257 C C -1.539 172.989 174.990 -0.770 0.000 1.145 257 C CA -2.196 56.484 59.018 -0.563 0.000 1.358 257 C CB 2.860 30.459 27.740 -0.234 0.000 1.841 257 C HN 0.352 7.981 8.230 -1.001 0.000 0.477 258 D N 5.600 125.824 120.400 -0.294 0.000 2.443 258 D HA -0.045 4.572 4.640 -0.039 0.000 0.239 258 D C 0.732 176.972 176.300 -0.099 0.000 1.136 258 D CA 1.194 55.158 54.000 -0.061 0.000 0.879 258 D CB 0.828 41.733 40.800 0.175 0.000 1.195 258 D HN -0.034 8.313 8.370 -0.038 0.000 0.443 259 D N 2.228 122.591 120.400 -0.062 0.000 2.310 259 D HA -0.253 4.325 4.640 -0.104 0.000 0.212 259 D C 1.744 178.003 176.300 -0.068 0.000 0.965 259 D CA 3.028 56.986 54.000 -0.069 0.000 0.879 259 D CB -0.091 40.694 40.800 -0.026 0.000 0.921 259 D HN 0.470 8.827 8.370 -0.021 0.000 0.510 260 R N -0.382 120.104 120.500 -0.022 0.000 2.139 260 R HA -0.297 4.034 4.340 -0.016 0.000 0.243 260 R C 1.390 177.608 176.300 -0.137 0.000 1.145 260 R CA 2.376 58.467 56.100 -0.016 0.000 0.976 260 R CB -0.533 29.821 30.300 0.091 0.000 0.866 260 R HN -0.108 8.134 8.270 0.020 0.040 0.449 261 I N -1.848 118.541 120.570 -0.302 0.000 2.335 261 I HA -0.432 3.252 4.170 -0.809 0.000 0.251 261 I C 0.665 176.551 176.117 -0.386 0.000 1.129 261 I CA 3.093 64.022 61.300 -0.618 0.000 1.402 261 I CB -0.157 37.322 38.000 -0.869 0.000 1.069 261 I HN -0.642 7.388 8.210 -0.257 0.026 0.424 262 T N 1.528 115.924 114.554 -0.263 0.000 2.708 262 T HA -0.431 3.878 4.350 -0.303 -0.141 0.266 262 T C 1.461 176.038 174.700 -0.204 0.000 1.037 262 T CA 4.424 66.380 62.100 -0.240 0.000 1.146 262 T CB -0.217 68.559 68.868 -0.153 0.000 0.865 262 T HN -0.491 7.569 8.240 -0.220 0.049 0.435 263 E N -0.553 119.560 120.200 -0.145 0.000 2.268 263 E HA -0.237 4.053 4.350 -0.100 0.000 0.195 263 E C 0.860 177.389 176.600 -0.118 0.000 0.995 263 E CA 1.901 58.236 56.400 -0.108 0.000 0.836 263 E CB -0.100 29.559 29.700 -0.067 0.000 0.763 263 E HN -0.428 7.854 8.360 -0.130 0.000 0.491 264 L N -3.914 117.217 121.223 -0.153 0.000 2.221 264 L HA -0.112 4.170 4.340 -0.096 0.000 0.202 264 L C 0.919 177.691 176.870 -0.162 0.000 1.074 264 L CA 1.927 56.688 54.840 -0.132 0.000 0.795 264 L CB 1.347 43.341 42.059 -0.109 0.000 0.960 264 L HN -0.725 7.241 8.230 -0.191 0.150 0.458 265 I N -9.001 111.419 120.570 -0.250 0.000 4.403 265 I HA 0.188 4.220 4.170 -0.231 0.000 0.331 265 I C -0.323 175.486 176.117 -0.514 0.000 1.327 265 I CA -0.494 60.627 61.300 -0.298 0.000 1.175 265 I CB 2.558 40.411 38.000 -0.245 0.000 1.165 265 I HN 0.028 8.064 8.210 -0.291 0.000 0.413 266 G N -0.906 107.610 108.800 -0.474 0.000 2.279 266 G HA2 -0.407 3.401 3.960 -0.377 0.000 0.223 266 G HA3 -0.407 3.166 3.960 -0.644 0.000 0.223 266 G C -0.928 173.562 174.900 -0.684 0.000 1.015 266 G CA 0.237 45.005 45.100 -0.553 0.000 0.621 266 G HN -0.424 7.540 8.290 -0.378 0.100 0.506 267 Y N 0.601 120.627 120.300 -0.456 0.000 2.336 267 Y HA -0.130 4.274 4.550 -0.500 -0.154 0.331 267 Y C 0.579 176.186 175.900 -0.488 0.000 1.211 267 Y CA -0.249 57.557 58.100 -0.489 0.000 1.346 267 Y CB 0.115 38.286 38.460 -0.483 0.000 1.271 267 Y HN -0.589 7.232 8.280 -0.678 0.053 0.538 268 H N 2.933 121.968 119.070 -0.057 0.000 2.610 268 H HA 0.364 4.847 4.556 -0.122 0.000 0.336 268 H C -0.409 174.818 175.328 -0.167 0.000 1.087 268 H CA -1.464 54.519 56.048 -0.108 0.000 1.405 268 H CB -0.447 29.265 29.762 -0.082 0.000 1.460 268 H HN 0.022 8.440 8.280 -0.278 -0.304 0.538 269 P HA -0.341 3.888 4.420 -0.319 0.000 0.216 269 P C 0.989 178.185 177.300 -0.175 0.000 1.154 269 P CA 2.893 65.863 63.100 -0.216 0.000 0.865 269 P CB 0.191 31.754 31.700 -0.229 0.000 0.789 270 E N -3.271 116.877 120.200 -0.086 0.000 2.118 270 E HA -0.334 3.975 4.350 -0.068 0.000 0.195 270 E C 1.775 178.336 176.600 -0.064 0.000 0.992 270 E CA 2.770 59.130 56.400 -0.066 0.000 0.804 270 E CB -1.540 28.131 29.700 -0.050 0.000 0.741 270 E HN 0.600 8.919 8.360 -0.053 0.010 0.458 271 E N -1.782 118.387 120.200 -0.052 0.000 2.427 271 E HA -0.115 4.220 4.350 -0.024 0.000 0.196 271 E C 1.180 177.705 176.600 -0.125 0.000 1.028 271 E CA 1.549 57.923 56.400 -0.043 0.000 0.864 271 E CB -0.148 29.573 29.700 0.035 0.000 0.813 271 E HN -0.488 7.837 8.360 -0.025 0.020 0.514 272 L N -2.368 118.690 121.223 -0.276 0.000 2.446 272 L HA 0.007 4.123 4.340 -0.373 0.000 0.219 272 L C -0.278 176.474 176.870 -0.197 0.000 1.116 272 L CA -0.350 54.216 54.840 -0.456 0.000 0.844 272 L CB 0.632 42.020 42.059 -1.118 0.000 0.970 272 L HN -0.731 7.184 8.230 -0.293 0.140 0.457 273 L N -2.602 118.558 121.223 -0.105 0.000 2.499 273 L HA -0.485 4.072 4.340 0.073 -0.174 0.273 273 L C 1.390 178.294 176.870 0.057 0.000 1.195 273 L CA 1.104 55.953 54.840 0.015 0.000 0.882 273 L CB -0.420 41.640 42.059 0.003 0.000 1.133 273 L HN -0.934 7.221 8.230 -0.125 0.000 0.483 274 G N 2.319 111.184 108.800 0.107 0.000 2.205 274 G HA2 -0.414 3.603 3.960 0.094 0.000 0.261 274 G HA3 -0.414 3.587 3.960 0.068 0.000 0.261 274 G C -0.703 174.270 174.900 0.121 0.000 0.980 274 G CA 0.047 45.205 45.100 0.097 0.000 0.632 274 G HN 0.463 8.832 8.290 0.133 0.000 0.533 275 R N 0.340 120.950 120.500 0.183 0.000 2.428 275 R HA 0.176 4.675 4.340 0.129 -0.082 0.294 275 R C -0.915 175.588 176.300 0.340 0.000 1.000 275 R CA -1.164 55.065 56.100 0.215 0.000 0.960 275 R CB 1.812 32.255 30.300 0.238 0.000 1.076 275 R HN -0.296 8.026 8.270 0.200 0.068 0.475 276 S N 1.950 117.781 115.700 0.217 0.000 2.565 276 S HA -0.036 4.695 4.470 0.181 -0.152 0.276 276 S C 1.389 176.122 174.600 0.222 0.000 1.326 276 S CA -1.147 57.170 58.200 0.195 0.000 1.045 276 S CB 0.972 64.268 63.200 0.160 0.000 0.918 276 S HN -0.181 8.412 8.310 0.134 -0.203 0.505 277 A N 7.757 130.586 122.820 0.015 0.000 2.032 277 A HA -0.271 4.191 4.320 0.236 0.000 0.221 277 A C 1.925 179.103 177.584 -0.675 0.000 1.165 277 A CA 2.863 54.769 52.037 -0.219 0.000 0.645 277 A CB -0.396 18.223 19.000 -0.636 0.000 0.807 277 A HN 0.680 8.772 8.150 -0.098 0.000 0.453 278 Y N -3.076 116.925 120.300 -0.498 0.000 2.333 278 Y HA -0.388 3.744 4.550 -0.696 0.000 0.290 278 Y C 2.653 178.379 175.900 -0.291 0.000 1.144 278 Y CA 3.347 61.193 58.100 -0.424 0.000 1.228 278 Y CB -0.360 38.043 38.460 -0.095 0.000 0.985 278 Y HN -0.575 7.628 8.280 -0.093 0.021 0.542 279 E N -1.995 118.104 120.200 -0.169 0.000 2.333 279 E HA -0.260 3.935 4.350 -0.258 0.000 0.198 279 E C 0.495 176.750 176.600 -0.576 0.000 1.007 279 E CA 2.181 58.326 56.400 -0.424 0.000 0.845 279 E CB -0.054 29.229 29.700 -0.695 0.000 0.766 279 E HN -0.492 7.686 8.360 -0.119 0.111 0.507 280 F N -5.763 114.131 119.950 -0.093 0.000 2.706 280 F HA 0.113 4.674 4.527 0.057 0.000 0.308 280 F C -1.029 174.885 175.800 0.189 0.000 1.095 280 F CA -0.201 57.809 58.000 0.018 0.000 1.244 280 F CB 0.903 39.902 39.000 -0.001 0.000 1.063 280 F HN -0.736 7.461 8.300 -0.093 0.047 0.582 281 Y N -0.786 119.704 120.300 0.318 0.000 2.346 281 Y HA 0.130 5.050 4.550 0.368 -0.149 0.330 281 Y C 0.849 176.907 175.900 0.264 0.000 1.178 281 Y CA -1.041 57.230 58.100 0.286 0.000 1.331 281 Y CB -0.022 38.523 38.460 0.141 0.000 1.253 281 Y HN -1.019 7.271 8.280 0.016 0.000 0.529 282 H N 3.783 123.028 119.070 0.292 0.000 2.948 282 H HA -0.219 4.350 4.556 0.020 0.000 0.351 282 H C 1.303 176.658 175.328 0.045 0.000 1.079 282 H CA 0.982 57.025 56.048 -0.009 0.000 1.407 282 H CB 2.521 32.047 29.762 -0.392 0.000 1.373 282 H HN -0.368 8.207 8.280 0.492 0.000 0.605 283 A N 7.549 130.310 122.820 -0.099 0.000 1.948 283 A HA -0.222 4.144 4.320 0.076 0.000 0.220 283 A C 1.925 179.610 177.584 0.168 0.000 1.177 283 A CA 2.926 54.992 52.037 0.048 0.000 0.636 283 A CB 0.079 19.053 19.000 -0.044 0.000 0.815 283 A HN 0.905 8.770 8.150 -0.474 0.000 0.449 284 L N -5.582 115.854 121.223 0.354 0.000 2.478 284 L HA -0.182 4.236 4.340 0.129 0.000 0.223 284 L C 0.800 177.728 176.870 0.098 0.000 1.140 284 L CA 1.417 56.363 54.840 0.176 0.000 0.842 284 L CB -0.250 41.865 42.059 0.094 0.000 0.953 284 L HN -0.563 8.136 8.230 0.810 0.017 0.452 285 D N -3.724 116.742 120.400 0.110 0.000 2.433 285 D HA 0.230 4.888 4.640 0.029 0.000 0.211 285 D C 0.549 176.856 176.300 0.012 0.000 1.114 285 D CA 0.110 54.135 54.000 0.041 0.000 0.837 285 D CB 1.174 41.994 40.800 0.034 0.000 0.984 285 D HN -0.354 7.959 8.370 0.170 0.159 0.505 286 S N 1.236 116.996 115.700 0.099 0.000 2.368 286 S HA -0.215 4.377 4.470 0.203 0.000 0.224 286 S C 1.584 176.260 174.600 0.128 0.000 1.029 286 S CA 3.893 62.192 58.200 0.165 0.000 0.988 286 S CB -0.238 63.086 63.200 0.207 0.000 0.838 286 S HN -0.604 7.778 8.310 0.121 0.000 0.462 287 E N -0.156 120.093 120.200 0.082 0.000 2.077 287 E HA -0.316 4.081 4.350 0.077 0.000 0.193 287 E C 1.747 178.369 176.600 0.037 0.000 0.989 287 E CA 3.447 59.885 56.400 0.063 0.000 0.800 287 E CB -0.703 29.024 29.700 0.044 0.000 0.746 287 E HN 0.417 8.822 8.360 0.075 0.000 0.452 288 N N -0.166 118.537 118.700 0.004 0.000 2.142 288 N HA -0.222 4.511 4.740 -0.012 0.000 0.186 288 N C 2.296 177.752 175.510 -0.090 0.000 1.023 288 N CA 2.828 55.860 53.050 -0.031 0.000 0.852 288 N CB -0.675 37.794 38.487 -0.030 0.000 0.998 288 N HN -0.077 8.308 8.380 0.007 0.000 0.424 289 M N -0.896 118.592 119.600 -0.187 0.000 2.296 289 M HA -0.158 4.077 4.480 -0.409 0.000 0.265 289 M C 2.088 178.360 176.300 -0.047 0.000 1.064 289 M CA 1.735 56.821 55.300 -0.356 0.000 1.109 289 M CB -1.293 30.737 32.600 -0.949 0.000 1.396 289 M HN 0.019 8.200 8.290 -0.181 0.000 0.430 290 T N 3.222 117.885 114.554 0.180 0.000 2.708 290 T HA -0.381 4.281 4.350 0.520 0.000 0.266 290 T C 2.085 176.876 174.700 0.152 0.000 1.037 290 T CA 4.633 66.913 62.100 0.300 0.000 1.146 290 T CB -0.267 68.730 68.868 0.216 0.000 0.865 290 T HN -0.203 8.137 8.240 0.168 0.000 0.435 291 K N 1.215 121.655 120.400 0.068 0.000 2.057 291 K HA -0.272 4.224 4.320 0.030 -0.158 0.207 291 K C 2.632 179.246 176.600 0.024 0.000 1.049 291 K CA 3.389 59.695 56.287 0.032 0.000 0.931 291 K CB -0.137 32.371 32.500 0.013 0.000 0.714 291 K HN -0.478 7.804 8.250 0.053 0.000 0.440 292 S N -0.197 115.504 115.700 0.002 0.000 2.368 292 S HA -0.401 4.063 4.470 -0.009 0.000 0.225 292 S C 1.117 175.747 174.600 0.050 0.000 1.030 292 S CA 4.152 62.344 58.200 -0.012 0.000 0.999 292 S CB -0.011 63.133 63.200 -0.092 0.000 0.844 292 S HN -0.272 8.024 8.310 -0.022 0.000 0.459 293 H N 2.650 121.693 119.070 -0.044 0.000 2.319 293 H HA -0.473 4.059 4.556 -0.039 0.000 0.299 293 H C 1.979 177.319 175.328 0.021 0.000 1.092 293 H CA 3.442 59.487 56.048 -0.005 0.000 1.302 293 H CB 0.380 30.190 29.762 0.081 0.000 1.373 293 H HN -0.341 8.032 8.280 0.156 0.000 0.497 294 Q N -2.047 117.746 119.800 -0.012 0.000 2.084 294 Q HA -0.435 3.812 4.340 -0.155 0.000 0.202 294 Q C 2.585 178.570 176.000 -0.026 0.000 0.978 294 Q CA 3.528 59.286 55.803 -0.076 0.000 0.844 294 Q CB -0.053 28.659 28.738 -0.043 0.000 0.898 294 Q HN -0.144 8.152 8.270 0.043 0.000 0.426 295 N N 0.309 119.012 118.700 0.004 0.000 2.120 295 N HA -0.284 4.461 4.740 0.007 0.000 0.188 295 N C 2.195 177.720 175.510 0.025 0.000 1.024 295 N CA 2.799 55.856 53.050 0.012 0.000 0.852 295 N CB -0.345 38.148 38.487 0.010 0.000 1.003 295 N HN -0.330 8.057 8.380 0.012 0.000 0.424 296 L N 1.457 122.704 121.223 0.040 0.000 2.012 296 L HA -0.252 4.116 4.340 0.047 0.000 0.210 296 L C 1.705 178.614 176.870 0.065 0.000 1.073 296 L CA 3.389 58.263 54.840 0.057 0.000 0.748 296 L CB -0.254 41.853 42.059 0.081 0.000 0.891 296 L HN 0.150 8.408 8.230 0.047 0.000 0.431 297 C N -4.517 114.810 119.300 0.045 0.000 2.435 297 C HA -0.281 4.223 4.460 0.074 0.000 0.279 297 C C 1.671 176.696 174.990 0.059 0.000 1.321 297 C CA 3.739 62.782 59.018 0.042 0.000 1.752 297 C CB -0.234 27.481 27.740 -0.042 0.000 1.959 297 C HN -0.283 7.960 8.230 0.021 0.000 0.500 298 T N -0.499 114.075 114.554 0.033 0.000 2.937 298 T HA -0.172 4.197 4.350 0.031 0.000 0.260 298 T C 0.908 175.633 174.700 0.043 0.000 1.051 298 T CA 2.762 64.880 62.100 0.031 0.000 1.141 298 T CB 0.370 69.245 68.868 0.011 0.000 0.879 298 T HN -0.454 7.798 8.240 0.020 0.000 0.459 299 K N -1.918 118.512 120.400 0.048 0.000 2.308 299 K HA 0.049 4.391 4.320 0.036 0.000 0.197 299 K C 0.706 177.351 176.600 0.075 0.000 1.049 299 K CA 0.481 56.796 56.287 0.046 0.000 0.991 299 K CB 1.247 33.767 32.500 0.032 0.000 0.836 299 K HN -0.290 7.989 8.250 0.047 0.000 0.500 300 G N -1.414 107.450 108.800 0.107 0.000 2.254 300 G HA2 -0.387 3.697 3.960 0.208 0.000 0.225 300 G HA3 -0.387 3.681 3.960 0.180 0.000 0.225 300 G C -1.915 173.040 174.900 0.092 0.000 1.003 300 G CA 0.121 45.314 45.100 0.155 0.000 0.622 300 G HN 0.083 8.325 8.290 0.098 0.107 0.507 301 Q N -1.960 117.876 119.800 0.060 0.000 2.435 301 Q HA 0.865 5.397 4.340 0.031 -0.173 0.282 301 Q C -1.619 174.397 176.000 0.026 0.000 1.020 301 Q CA -0.895 54.930 55.803 0.037 0.000 0.820 301 Q CB 5.085 33.844 28.738 0.034 0.000 1.436 301 Q HN -0.496 7.742 8.270 0.057 0.067 0.395 302 V N 0.876 120.799 119.914 0.016 0.000 3.147 302 V HA 0.417 4.543 4.120 0.011 0.000 0.299 302 V C -2.657 173.440 176.094 0.005 0.000 1.302 302 V CA -1.338 60.968 62.300 0.009 0.000 1.015 302 V CB 3.986 35.812 31.823 0.005 0.000 1.086 302 V HN 0.432 8.629 8.190 0.012 0.000 0.437 303 V N 4.208 124.126 119.914 0.007 0.000 2.495 303 V HA 0.556 4.852 4.120 0.018 -0.165 0.298 303 V C -0.701 175.401 176.094 0.014 0.000 1.031 303 V CA -1.716 60.593 62.300 0.015 0.000 0.871 303 V CB 2.187 34.021 31.823 0.019 0.000 0.988 303 V HN 0.156 8.350 8.190 0.007 0.000 0.432 304 S N 7.695 123.412 115.700 0.028 0.000 2.592 304 S HA 0.172 4.623 4.470 -0.031 0.000 0.271 304 S C 1.981 176.630 174.600 0.082 0.000 1.326 304 S CA -0.697 57.516 58.200 0.022 0.000 1.024 304 S CB 0.767 63.990 63.200 0.039 0.000 0.921 304 S HN 0.091 8.427 8.310 0.044 0.000 0.527 305 G N 1.810 110.653 108.800 0.072 0.000 2.716 305 G HA2 0.006 4.018 3.960 0.088 0.000 0.251 305 G HA3 0.006 4.023 3.960 0.095 0.000 0.251 305 G C -1.360 173.674 174.900 0.223 0.000 1.224 305 G CA -1.177 43.989 45.100 0.111 0.000 0.891 305 G HN 0.161 nan 8.290 nan 0.000 0.561 306 Q N -0.752 119.170 119.800 0.203 0.000 2.315 306 Q HA 0.051 4.872 4.340 0.261 -0.324 0.289 306 Q C -0.262 176.024 176.000 0.477 0.000 1.044 306 Q CA 0.839 56.817 55.803 0.292 0.000 0.920 306 Q CB 0.358 29.197 28.738 0.169 0.000 1.214 306 Q HN 0.200 8.554 8.270 0.140 0.000 0.392 307 Y N -1.244 119.237 120.300 0.301 0.000 2.728 307 Y HA 0.570 5.181 4.550 0.101 0.000 0.330 307 Y C -2.791 173.056 175.900 -0.088 0.000 1.234 307 Y CA -2.691 55.466 58.100 0.095 0.000 1.070 307 Y CB 2.142 40.569 38.460 -0.056 0.000 1.300 307 Y HN 0.473 8.861 8.280 0.181 0.000 0.467 308 R N -1.251 119.138 120.500 -0.184 0.000 2.437 308 R HA 0.585 4.832 4.340 -0.479 -0.195 0.310 308 R C -1.458 174.975 176.300 0.222 0.000 0.955 308 R CA -1.341 54.560 56.100 -0.332 0.000 0.851 308 R CB 2.830 32.688 30.300 -0.736 0.000 1.161 308 R HN 0.221 8.752 8.270 0.021 -0.249 0.446 309 M N 5.129 124.876 119.600 0.245 0.000 2.268 309 M HA 0.482 5.487 4.480 0.595 -0.168 0.344 309 M C -2.156 174.389 176.300 0.407 0.000 1.106 309 M CA -1.235 54.330 55.300 0.442 0.000 1.010 309 M CB 3.753 36.563 32.600 0.351 0.000 1.649 309 M HN 0.362 8.698 8.290 0.078 0.000 0.443 310 L N 7.130 128.579 121.223 0.376 0.000 2.513 310 L HA 0.079 4.061 4.340 -0.851 -0.153 0.272 310 L C -1.909 174.987 176.870 0.042 0.000 1.187 310 L CA 0.305 55.062 54.840 -0.139 0.000 0.895 310 L CB 0.666 42.726 42.059 0.001 0.000 1.147 310 L HN 0.230 8.765 8.230 0.509 0.000 0.483 311 A N 5.398 128.105 122.820 -0.189 0.000 2.286 311 A HA 0.147 4.331 4.320 -0.228 0.000 0.286 311 A C -0.231 177.112 177.584 -0.401 0.000 1.097 311 A CA -1.101 50.788 52.037 -0.246 0.000 0.821 311 A CB 1.646 20.506 19.000 -0.233 0.000 1.076 311 A HN 0.182 8.123 8.150 -0.348 0.000 0.490 312 K N 2.481 122.337 120.400 -0.907 0.000 2.063 312 K HA -0.306 3.572 4.320 -0.735 0.000 0.208 312 K C 0.671 176.873 176.600 -0.663 0.000 1.048 312 K CA 2.413 58.104 56.287 -0.993 0.000 0.928 312 K CB 0.236 31.901 32.500 -1.391 0.000 0.713 312 K HN 0.055 7.645 8.250 -1.101 0.000 0.442 313 H N -3.256 115.650 119.070 -0.274 0.000 2.577 313 H HA 0.185 4.654 4.556 -0.145 0.000 0.306 313 H C -0.514 174.731 175.328 -0.139 0.000 1.109 313 H CA -0.872 55.073 56.048 -0.172 0.000 1.063 313 H CB -1.163 28.504 29.762 -0.158 0.000 1.535 313 H HN -0.218 7.810 8.280 -0.404 0.010 0.532 314 G N -1.757 106.982 108.800 -0.101 0.000 2.758 314 G HA2 -0.305 3.562 3.960 -0.156 0.000 0.686 314 G HA3 -0.305 3.619 3.960 -0.060 0.000 0.686 314 G C -0.749 174.066 174.900 -0.142 0.000 1.389 314 G CA -0.387 44.644 45.100 -0.114 0.000 0.845 314 G HN -0.749 7.379 8.290 -0.158 0.067 0.572 315 G N -1.004 107.703 108.800 -0.155 0.000 2.782 315 G HA2 -0.298 3.765 3.960 0.089 0.000 0.228 315 G HA3 -0.298 3.677 3.960 -0.017 -0.024 0.228 315 G C -2.588 172.121 174.900 -0.317 0.000 1.372 315 G CA -0.308 44.748 45.100 -0.072 0.000 0.862 315 G HN -0.118 8.091 8.290 -0.134 0.000 0.547 316 Y N -3.466 116.836 120.300 0.004 0.000 2.571 316 Y HA 0.578 5.294 4.550 0.009 -0.161 0.341 316 Y C -0.814 175.043 175.900 -0.072 0.000 1.076 316 Y CA -0.979 57.107 58.100 -0.024 0.000 1.029 316 Y CB 5.031 43.464 38.460 -0.046 0.000 1.308 316 Y HN -0.292 8.103 8.280 0.191 0.000 0.461 317 V N -5.066 114.896 119.914 0.080 0.000 2.667 317 V HA 0.644 4.792 4.120 0.046 0.000 0.308 317 V C -1.000 175.048 176.094 -0.076 0.000 1.048 317 V CA -2.887 59.427 62.300 0.023 0.000 0.928 317 V CB 2.908 34.752 31.823 0.036 0.000 1.004 317 V HN 0.361 8.611 8.190 0.100 0.000 0.444 318 W N 2.935 124.222 121.300 -0.021 0.000 2.238 318 W HA 0.363 5.157 4.660 -0.115 -0.202 0.321 318 W C -0.076 176.339 176.519 -0.173 0.000 1.293 318 W CA 0.594 57.881 57.345 -0.097 0.000 1.204 318 W CB 0.878 30.294 29.460 -0.072 0.000 1.167 318 W HN -0.127 8.202 8.180 0.247 0.000 0.553 319 L N -4.431 116.747 121.223 -0.076 0.000 2.720 319 L HA 0.970 5.377 4.340 -0.070 -0.109 0.261 319 L C -2.526 174.209 176.870 -0.225 0.000 1.046 319 L CA -1.608 53.124 54.840 -0.179 0.000 0.886 319 L CB 4.380 46.308 42.059 -0.218 0.000 1.493 319 L HN 0.901 9.028 8.230 -0.172 0.000 0.407 320 E N -3.681 116.498 120.200 -0.035 0.000 2.367 320 E HA 0.779 5.249 4.350 0.201 0.000 0.273 320 E C -1.434 175.253 176.600 0.145 0.000 0.903 320 E CA -1.867 54.606 56.400 0.122 0.000 0.764 320 E CB 4.093 33.882 29.700 0.147 0.000 1.252 320 E HN 0.109 8.472 8.360 0.005 0.000 0.446 321 T N 3.126 117.803 114.554 0.204 0.000 2.881 321 T HA 0.599 5.205 4.350 0.063 -0.219 0.290 321 T C -1.958 172.778 174.700 0.060 0.000 1.000 321 T CA -0.813 61.359 62.100 0.119 0.000 0.978 321 T CB 3.166 72.138 68.868 0.173 0.000 0.997 321 T HN 0.495 8.878 8.240 0.239 0.000 0.443 322 Q N 8.029 127.843 119.800 0.024 0.000 2.303 322 Q HA 0.487 4.978 4.340 0.013 -0.144 0.257 322 Q C -1.327 174.673 176.000 -0.001 0.000 0.941 322 Q CA -1.578 54.231 55.803 0.010 0.000 0.931 322 Q CB 2.647 31.387 28.738 0.004 0.000 1.215 322 Q HN 0.241 8.520 8.270 0.015 0.000 0.437 323 G N 4.909 113.705 108.800 -0.007 0.000 2.420 323 G HA2 0.781 5.122 3.960 -0.015 0.000 0.331 323 G HA3 0.781 4.722 3.960 -0.031 0.000 0.331 323 G C -2.426 172.472 174.900 -0.003 0.000 1.168 323 G CA -1.379 43.712 45.100 -0.016 0.000 0.936 323 G HN 0.618 8.905 8.290 -0.006 0.000 0.479 324 T N 4.694 119.244 114.554 -0.005 0.000 2.971 324 T HA 0.454 4.951 4.350 0.009 -0.142 0.304 324 T C -1.011 173.668 174.700 -0.035 0.000 1.038 324 T CA -0.382 61.716 62.100 -0.003 0.000 1.007 324 T CB 3.429 72.299 68.868 0.003 0.000 1.055 324 T HN 0.425 8.660 8.240 -0.008 0.000 0.451 325 V N 7.515 127.393 119.914 -0.060 0.000 2.509 325 V HA 0.303 4.455 4.120 -0.197 -0.150 0.284 325 V C -0.693 175.219 176.094 -0.304 0.000 1.047 325 V CA -0.474 61.695 62.300 -0.220 0.000 0.952 325 V CB 0.993 32.624 31.823 -0.320 0.000 0.988 325 V HN 0.351 8.531 8.190 -0.016 0.000 0.469 326 I N 6.378 126.732 120.570 -0.361 0.000 2.404 326 I HA 0.278 4.369 4.170 -0.132 0.000 0.293 326 I C -1.371 174.496 176.117 -0.416 0.000 0.992 326 I CA -2.142 59.007 61.300 -0.252 0.000 1.149 326 I CB 0.566 38.499 38.000 -0.112 0.000 1.315 326 I HN 0.444 8.458 8.210 -0.327 0.000 0.446 335 Q N 1.449 121.187 119.800 -0.104 0.000 2.274 335 Q HA 0.177 4.509 4.340 -0.013 0.000 0.198 335 Q C -0.293 175.675 176.000 -0.054 0.000 0.955 335 Q CA 1.428 57.201 55.803 -0.049 0.000 0.859 335 Q CB 2.786 31.502 28.738 -0.037 0.000 0.956 335 Q HN 0.729 8.875 8.270 -0.208 0.000 0.516 336 C N -8.339 110.903 119.300 -0.096 0.000 3.295 336 C HA 0.521 5.040 4.460 -0.022 -0.072 0.341 336 C C -2.278 172.667 174.990 -0.074 0.000 1.418 336 C CA -2.293 56.695 59.018 -0.051 0.000 1.240 336 C CB 3.086 30.813 27.740 -0.023 0.000 1.562 336 C HN -0.693 7.443 8.230 -0.156 0.000 0.457 337 I N -0.244 120.320 120.570 -0.009 0.000 2.404 337 I HA 0.587 4.909 4.170 -0.042 -0.177 0.293 337 I C -1.138 175.013 176.117 0.055 0.000 0.992 337 I CA -1.336 59.964 61.300 -0.001 0.000 1.149 337 I CB 3.124 41.120 38.000 -0.006 0.000 1.315 337 I HN 0.335 8.563 8.210 0.029 0.000 0.446 338 M N 6.442 126.060 119.600 0.029 0.000 2.167 338 M HA 0.534 5.211 4.480 0.094 -0.141 0.333 338 M C -1.321 175.011 176.300 0.053 0.000 1.030 338 M CA -0.757 54.577 55.300 0.056 0.000 0.963 338 M CB 2.474 35.087 32.600 0.021 0.000 1.589 338 M HN 0.690 8.980 8.290 -0.000 0.000 0.431 339 C N 4.328 123.684 119.300 0.093 0.000 2.298 339 C HA 0.586 5.254 4.460 0.015 -0.200 0.323 339 C C -0.777 174.224 174.990 0.020 0.000 1.284 339 C CA -1.539 57.507 59.018 0.047 0.000 1.577 339 C CB 2.295 30.070 27.740 0.060 0.000 2.249 339 C HN 0.878 9.194 8.230 0.144 0.000 0.497 340 V N 7.266 127.172 119.914 -0.013 0.000 2.348 340 V HA 0.044 4.132 4.120 -0.053 0.000 0.270 340 V C -1.631 174.400 176.094 -0.105 0.000 1.037 340 V CA -0.388 61.885 62.300 -0.046 0.000 0.872 340 V CB 0.239 32.054 31.823 -0.014 0.000 1.002 340 V HN 0.635 8.822 8.190 -0.007 0.000 0.464 341 N N 7.634 126.155 118.700 -0.299 0.000 2.408 341 N HA 0.461 5.219 4.740 -0.219 -0.150 0.280 341 N C -1.886 173.443 175.510 -0.301 0.000 1.002 341 N CA -0.982 51.798 53.050 -0.450 0.000 0.907 341 N CB 2.720 40.494 38.487 -1.189 0.000 1.161 341 N HN 0.115 8.261 8.380 -0.389 0.000 0.488 342 Y N 5.589 125.768 120.300 -0.201 0.000 2.331 342 Y HA 0.443 5.121 4.550 -0.070 -0.170 0.334 342 Y C -2.017 173.869 175.900 -0.025 0.000 0.960 342 Y CA -1.935 56.116 58.100 -0.083 0.000 1.130 342 Y CB 2.937 41.369 38.460 -0.047 0.000 1.164 342 Y HN 0.607 8.900 8.280 0.021 0.000 0.458 343 V N 7.809 127.391 119.914 -0.552 0.000 2.488 343 V HA -0.148 3.982 4.120 -0.195 -0.127 0.277 343 V C -1.264 174.489 176.094 -0.568 0.000 1.046 343 V CA 0.808 62.887 62.300 -0.368 0.000 0.986 343 V CB 0.301 32.036 31.823 -0.146 0.000 0.989 343 V HN 0.309 8.177 8.190 -0.537 0.000 0.475 344 L N 7.251 128.342 121.223 -0.220 0.000 2.590 344 L HA 0.181 4.424 4.340 -0.162 0.000 0.227 344 L C -0.448 176.415 176.870 -0.012 0.000 1.099 344 L CA 0.378 55.159 54.840 -0.099 0.000 0.872 344 L CB 0.519 42.595 42.059 0.029 0.000 1.088 344 L HN 0.663 8.727 8.230 -0.098 0.107 0.479 345 S N -2.983 112.738 115.700 0.036 0.000 2.625 345 S HA 0.136 4.636 4.470 0.051 0.000 0.271 345 S C -0.911 173.723 174.600 0.057 0.000 1.161 345 S CA -1.621 56.630 58.200 0.086 0.000 0.820 345 S CB 1.863 65.212 63.200 0.248 0.000 1.137 345 S HN -0.847 7.476 8.310 0.022 0.000 0.470 346 E N 1.369 121.604 120.200 0.058 0.000 2.392 346 E HA 0.063 4.422 4.350 0.015 0.000 0.256 346 E C 0.311 176.947 176.600 0.060 0.000 1.145 346 E CA -0.374 56.050 56.400 0.039 0.000 0.929 346 E CB 0.802 30.524 29.700 0.036 0.000 0.998 346 E HN 0.114 8.512 8.360 0.063 0.000 0.442 347 I N 2.627 123.215 120.570 0.030 0.000 2.752 347 I HA -0.235 4.131 4.170 0.041 -0.172 0.289 347 I C 0.526 176.680 176.117 0.062 0.000 1.197 347 I CA 1.670 62.990 61.300 0.033 0.000 1.432 347 I CB 0.040 38.037 38.000 -0.006 0.000 1.359 347 I HN 0.416 8.632 8.210 0.010 0.000 0.571 348 E N 8.296 128.551 120.200 0.092 0.000 2.222 348 E HA 0.293 4.701 4.350 0.097 0.000 0.267 348 E C -1.332 175.344 176.600 0.128 0.000 0.884 348 E CA -1.734 54.735 56.400 0.114 0.000 0.764 348 E CB 3.126 32.919 29.700 0.154 0.000 1.169 348 E HN 0.362 8.782 8.360 0.099 0.000 0.413 349 K N 0.000 120.465 120.400 0.108 0.000 2.780 349 K HA 0.000 4.393 4.320 0.122 0.000 0.191 349 K CA 0.000 56.356 56.287 0.115 0.000 0.838 349 K CB 0.000 32.545 32.500 0.075 0.000 1.064 349 K HN 0.000 8.305 8.250 0.092 0.000 0.543