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 2k2w_1_A DATA FIRST_RESID 214 DATA SEQUENCE MKRKSIFKDK VFLFLNAKQY KKLSPAVLFG GGKTDLLMGE LKDASVLDNP DATA SEQUENCE ATCVIDVAMT ESQLSESQST QPWITSTLDL LQSKGLRTIP EAEIGLAVIN DATA SEQUENCE VSTEIYCNPR R VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 214 M HA 0.000 4.500 4.480 0.033 0.000 0.227 214 M C 0.000 176.314 176.300 0.023 0.000 1.140 214 M CA 0.000 55.316 55.300 0.026 0.000 0.988 214 M CB 0.000 32.620 32.600 0.033 0.000 1.302 215 K N 1.541 121.969 120.400 0.048 0.000 2.276 215 K HA 0.095 4.427 4.320 0.021 0.000 0.259 215 K C -0.430 176.168 176.600 -0.003 0.000 1.001 215 K CA -0.568 55.743 56.287 0.040 0.000 0.927 215 K CB 0.507 33.063 32.500 0.093 0.000 0.969 215 K HN -0.036 8.262 8.250 0.080 0.000 0.490 216 R N 1.581 122.066 120.500 -0.025 0.000 2.698 216 R HA -0.279 4.021 4.340 -0.067 0.000 0.266 216 R C -0.156 176.065 176.300 -0.133 0.000 1.026 216 R CA 1.379 57.439 56.100 -0.067 0.000 1.102 216 R CB 0.475 30.741 30.300 -0.056 0.000 0.978 216 R HN 0.450 8.712 8.270 -0.013 0.000 0.436 217 K N 3.133 123.421 120.400 -0.187 0.000 2.896 217 K HA 0.265 4.356 4.320 -0.383 0.000 0.210 217 K C -1.237 175.246 176.600 -0.195 0.000 1.116 217 K CA -0.040 56.066 56.287 -0.302 0.000 1.050 217 K CB 0.306 32.557 32.500 -0.414 0.000 0.812 217 K HN 0.435 8.599 8.250 -0.142 0.000 0.462 218 S N -0.162 115.457 115.700 -0.134 0.000 2.694 218 S HA 0.376 4.871 4.470 -0.071 -0.067 0.232 218 S C -0.144 174.409 174.600 -0.078 0.000 1.017 218 S CA -0.838 57.314 58.200 -0.080 0.000 1.139 218 S CB 0.493 63.661 63.200 -0.052 0.000 1.247 218 S HN 0.003 8.162 8.310 -0.131 0.073 0.452 219 I N 3.527 124.008 120.570 -0.149 0.000 2.163 219 I HA -0.180 3.835 4.170 -0.259 0.000 0.240 219 I C 0.525 176.477 176.117 -0.275 0.000 1.081 219 I CA 2.579 63.691 61.300 -0.313 0.000 1.353 219 I CB 0.418 38.153 38.000 -0.442 0.000 1.054 219 I HN 0.513 8.526 8.210 -0.152 0.106 0.407 220 F N -4.465 115.501 119.950 0.027 0.000 2.733 220 F HA 0.285 4.838 4.527 0.044 0.000 0.380 220 F C 0.181 175.985 175.800 0.007 0.000 1.324 220 F CA -2.623 55.400 58.000 0.039 0.000 1.178 220 F CB -0.793 38.258 39.000 0.086 0.000 1.093 220 F HN -0.729 7.560 8.300 -0.019 0.000 0.512 221 K N 2.055 122.533 120.400 0.131 0.000 2.127 221 K HA -0.356 4.050 4.320 0.032 -0.067 0.208 221 K C 0.350 176.981 176.600 0.051 0.000 1.047 221 K CA 2.324 58.644 56.287 0.055 0.000 0.927 221 K CB -0.117 32.395 32.500 0.019 0.000 0.716 221 K HN 0.248 8.558 8.250 0.100 0.000 0.450 222 D N -3.368 117.073 120.400 0.068 0.000 2.957 222 D HA 0.062 4.719 4.640 0.028 0.000 0.352 222 D C -1.374 174.954 176.300 0.046 0.000 1.352 222 D CA -0.450 53.576 54.000 0.043 0.000 0.831 222 D CB -0.334 40.484 40.800 0.031 0.000 1.147 222 D HN -0.192 8.206 8.370 0.097 0.031 0.467 223 K N -0.190 120.242 120.400 0.054 0.000 2.532 223 K HA 0.354 4.811 4.320 0.006 -0.133 0.265 223 K C -2.890 173.702 176.600 -0.014 0.000 0.948 223 K CA -1.272 55.027 56.287 0.020 0.000 0.842 223 K CB 3.828 36.337 32.500 0.014 0.000 1.392 223 K HN -0.327 7.964 8.250 0.068 0.000 0.436 224 V N 1.357 121.249 119.914 -0.037 0.000 2.914 224 V HA 0.884 5.026 4.120 -0.166 -0.122 0.314 224 V C -2.760 173.333 176.094 -0.002 0.000 1.084 224 V CA -3.163 59.089 62.300 -0.079 0.000 0.963 224 V CB 3.660 35.454 31.823 -0.049 0.000 1.025 224 V HN 0.356 8.533 8.190 -0.022 0.000 0.432 225 F N 1.671 121.599 119.950 -0.037 0.000 2.643 225 F HA 0.829 5.466 4.527 -0.054 -0.143 0.314 225 F C -2.731 173.092 175.800 0.040 0.000 1.096 225 F CA -3.218 54.757 58.000 -0.042 0.000 0.953 225 F CB 2.757 41.682 39.000 -0.125 0.000 1.345 225 F HN 0.066 8.115 8.300 -0.419 0.000 0.468 226 L N -2.128 119.344 121.223 0.414 0.000 2.296 226 L HA 0.487 5.200 4.340 0.313 -0.185 0.286 226 L C -1.495 175.627 176.870 0.419 0.000 1.023 226 L CA -1.204 53.836 54.840 0.332 0.000 0.812 226 L CB 1.550 43.705 42.059 0.159 0.000 1.223 226 L HN 0.369 8.791 8.230 0.320 0.000 0.421 227 F N 4.011 124.117 119.950 0.259 0.000 2.408 227 F HA 0.297 4.859 4.527 0.058 0.000 0.344 227 F C -1.365 174.462 175.800 0.046 0.000 1.112 227 F CA -3.367 54.728 58.000 0.158 0.000 1.096 227 F CB 3.009 42.218 39.000 0.349 0.000 1.129 227 F HN 0.465 9.062 8.300 0.494 0.000 0.486 228 L N 7.973 129.370 121.223 0.289 0.000 2.777 228 L HA 0.039 4.379 4.340 -0.000 0.000 0.244 228 L C -2.119 174.630 176.870 -0.203 0.000 1.235 228 L CA -0.503 54.354 54.840 0.029 0.000 1.062 228 L CB -1.091 41.012 42.059 0.074 0.000 1.340 228 L HN -0.015 8.535 8.230 0.534 0.000 0.439 229 N N -1.130 117.220 118.700 -0.583 0.000 2.308 229 N HA 0.065 4.570 4.740 -0.391 0.000 0.283 229 N C -1.568 173.600 175.510 -0.570 0.000 1.105 229 N CA -0.444 52.174 53.050 -0.720 0.000 0.840 229 N CB 1.722 39.440 38.487 -1.281 0.000 1.633 229 N HN -0.857 7.060 8.380 -0.594 0.106 0.476 230 A N 1.727 124.372 122.820 -0.292 0.000 2.348 230 A HA 0.115 4.328 4.320 -0.178 0.000 0.224 230 A C -0.398 177.165 177.584 -0.034 0.000 1.227 230 A CA 0.726 52.672 52.037 -0.152 0.000 0.885 230 A CB 0.265 19.198 19.000 -0.110 0.000 0.933 230 A HN 0.413 8.421 8.150 -0.237 0.000 0.506 231 K N -1.668 118.707 120.400 -0.042 0.000 2.431 231 K HA 0.238 4.592 4.320 0.057 0.000 0.213 231 K C 2.237 178.890 176.600 0.087 0.000 1.258 231 K CA 0.853 57.157 56.287 0.029 0.000 0.845 231 K CB 0.766 33.267 32.500 0.002 0.000 1.498 231 K HN -0.025 8.447 8.250 -0.150 -0.311 0.451 232 Q N 0.985 120.835 119.800 0.084 0.000 2.234 232 Q HA -0.277 4.159 4.340 0.162 0.000 0.206 232 Q C 2.042 178.267 176.000 0.375 0.000 0.980 232 Q CA 2.973 58.906 55.803 0.217 0.000 0.869 232 Q CB -0.409 28.514 28.738 0.308 0.000 0.912 232 Q HN 0.114 8.647 8.270 -0.006 -0.266 0.436 233 Y N 0.943 121.403 120.300 0.266 0.000 2.181 233 Y HA -0.528 4.461 4.550 0.731 0.000 0.284 233 Y C 1.211 177.255 175.900 0.239 0.000 1.179 233 Y CA 3.324 61.659 58.100 0.391 0.000 1.179 233 Y CB -0.144 38.443 38.460 0.212 0.000 0.973 233 Y HN -0.549 7.976 8.280 0.204 -0.122 0.519 234 K N -2.610 117.862 120.400 0.121 0.000 2.442 234 K HA -0.215 4.062 4.320 -0.072 0.000 0.198 234 K C 0.785 177.365 176.600 -0.034 0.000 1.042 234 K CA 2.234 58.529 56.287 0.013 0.000 0.958 234 K CB -0.091 32.460 32.500 0.085 0.000 0.766 234 K HN -0.182 8.075 8.250 0.221 0.125 0.474 235 K N -1.361 119.041 120.400 0.004 0.000 2.387 235 K HA 0.066 4.371 4.320 -0.024 0.000 0.197 235 K C 1.079 177.679 176.600 0.000 0.000 1.127 235 K CA 1.173 57.459 56.287 -0.001 0.000 0.950 235 K CB 1.229 33.744 32.500 0.025 0.000 1.017 235 K HN -0.401 7.731 8.250 0.064 0.156 0.519 236 L N 1.410 122.663 121.223 0.050 0.000 2.083 236 L HA -0.333 4.052 4.340 0.076 0.000 0.209 236 L C 1.380 178.262 176.870 0.021 0.000 1.083 236 L CA 2.826 57.716 54.840 0.084 0.000 0.752 236 L CB -0.193 41.971 42.059 0.175 0.000 0.899 236 L HN 0.249 8.547 8.230 0.114 0.000 0.433 237 S N -0.159 115.427 115.700 -0.191 0.000 2.351 237 S HA -0.197 4.143 4.470 -0.217 0.000 0.220 237 S C -0.449 174.084 174.600 -0.112 0.000 1.035 237 S CA 4.752 62.787 58.200 -0.276 0.000 1.031 237 S CB -2.897 59.935 63.200 -0.613 0.000 0.928 237 S HN 0.435 8.556 8.310 -0.315 0.000 0.433 238 P HA -0.082 4.333 4.420 -0.008 0.000 0.219 238 P C 1.269 178.585 177.300 0.027 0.000 1.150 238 P CA 1.996 65.084 63.100 -0.021 0.000 0.814 238 P CB -0.615 31.067 31.700 -0.030 0.000 0.787 239 A N -0.619 122.211 122.820 0.016 0.000 1.883 239 A HA -0.250 4.087 4.320 0.028 0.000 0.217 239 A C 2.497 180.147 177.584 0.110 0.000 1.186 239 A CA 3.270 55.336 52.037 0.048 0.000 0.624 239 A CB -0.699 18.314 19.000 0.022 0.000 0.822 239 A HN 0.054 8.200 8.150 -0.007 0.000 0.444 240 V N -1.140 118.832 119.914 0.097 0.000 2.548 240 V HA -0.325 3.845 4.120 0.084 0.000 0.249 240 V C 1.907 178.042 176.094 0.069 0.000 1.055 240 V CA 3.676 66.045 62.300 0.114 0.000 1.065 240 V CB -0.607 31.353 31.823 0.228 0.000 0.681 240 V HN 0.108 8.348 8.190 0.084 0.000 0.462 241 L N 2.410 123.663 121.223 0.049 0.000 2.056 241 L HA -0.122 4.385 4.340 0.008 -0.163 0.207 241 L C 2.873 179.787 176.870 0.073 0.000 1.078 241 L CA 2.765 57.627 54.840 0.037 0.000 0.749 241 L CB -0.379 41.693 42.059 0.021 0.000 0.901 241 L HN 0.096 8.272 8.230 0.035 0.075 0.433 242 F N 0.646 120.575 119.950 -0.035 0.000 2.216 242 F HA -0.308 4.201 4.527 -0.030 0.000 0.300 242 F C 1.217 176.991 175.800 -0.043 0.000 1.085 242 F CA 3.097 61.075 58.000 -0.035 0.000 1.326 242 F CB 0.150 39.128 39.000 -0.037 0.000 1.027 242 F HN 0.209 8.657 8.300 0.246 0.000 0.497 243 G N -5.155 103.664 108.800 0.031 0.000 2.625 243 G HA2 -0.217 3.649 3.960 -0.156 0.000 0.214 243 G HA3 -0.217 3.713 3.960 -0.063 -0.008 0.214 243 G C -0.256 174.581 174.900 -0.105 0.000 1.132 243 G CA 0.340 45.387 45.100 -0.088 0.000 0.782 243 G HN -0.080 8.210 8.290 0.159 0.095 0.538 244 G N -0.749 108.007 108.800 -0.074 0.000 2.194 244 G HA2 -0.282 3.638 3.960 -0.067 0.000 0.236 244 G HA3 -0.282 3.638 3.960 -0.066 0.000 0.236 244 G C 0.121 175.023 174.900 0.002 0.000 0.987 244 G CA -0.224 44.844 45.100 -0.053 0.000 0.635 244 G HN -0.301 7.746 8.290 -0.056 0.210 0.520 245 G N -0.211 108.616 108.800 0.045 0.000 2.613 245 G HA2 0.588 4.656 3.960 0.064 0.000 0.303 245 G HA3 0.588 4.700 3.960 0.199 -0.033 0.303 245 G C -2.236 172.648 174.900 -0.027 0.000 1.312 245 G CA -1.381 43.764 45.100 0.076 0.000 1.036 245 G HN -0.052 8.212 8.290 0.047 0.053 0.513 246 K N -1.358 118.977 120.400 -0.107 0.000 2.318 246 K HA 0.457 4.691 4.320 -0.143 0.000 0.249 246 K C -1.050 175.285 176.600 -0.442 0.000 0.942 246 K CA -1.071 55.106 56.287 -0.184 0.000 0.808 246 K CB 3.692 36.130 32.500 -0.103 0.000 1.189 246 K HN 0.113 8.318 8.250 -0.076 0.000 0.428 247 T N -1.232 113.103 114.554 -0.366 0.000 2.912 247 T HA 0.516 4.438 4.350 -0.938 -0.135 0.299 247 T C -1.310 173.401 174.700 0.018 0.000 1.052 247 T CA -1.863 59.964 62.100 -0.455 0.000 0.996 247 T CB 2.958 71.576 68.868 -0.416 0.000 1.070 247 T HN 0.170 8.294 8.240 -0.192 0.000 0.465 248 D N 2.329 122.833 120.400 0.172 0.000 2.570 248 D HA 0.344 5.096 4.640 0.188 0.000 0.244 248 D C -2.503 173.825 176.300 0.047 0.000 1.178 248 D CA -0.608 53.484 54.000 0.153 0.000 0.881 248 D CB 4.639 45.476 40.800 0.062 0.000 1.453 248 D HN 0.323 8.799 8.370 0.176 0.000 0.447 249 L N 2.860 123.933 121.223 -0.250 0.000 2.427 249 L HA 0.404 4.578 4.340 -0.278 0.000 0.264 249 L C -1.885 174.863 176.870 -0.204 0.000 0.989 249 L CA -0.456 54.121 54.840 -0.438 0.000 0.865 249 L CB 0.998 42.393 42.059 -1.108 0.000 1.209 249 L HN 0.246 8.374 8.230 -0.170 0.000 0.430 250 L N 6.181 127.347 121.223 -0.093 0.000 2.612 250 L HA 0.353 4.650 4.340 -0.071 0.000 0.256 250 L C -1.492 175.365 176.870 -0.022 0.000 0.949 250 L CA 0.440 55.248 54.840 -0.053 0.000 0.867 250 L CB 3.541 45.583 42.059 -0.029 0.000 1.417 250 L HN 0.119 8.319 8.230 -0.049 0.000 0.414 251 M N 1.265 120.852 119.600 -0.022 0.000 2.289 251 M HA 0.275 4.757 4.480 0.003 0.000 0.335 251 M C 0.254 176.552 176.300 -0.004 0.000 0.961 251 M CA 0.652 55.946 55.300 -0.010 0.000 1.018 251 M CB 1.589 34.175 32.600 -0.022 0.000 1.678 251 M HN 0.215 8.487 8.290 -0.031 0.000 0.589 252 G N -0.512 108.284 108.800 -0.006 0.000 3.228 252 G HA2 0.058 4.017 3.960 -0.001 0.000 0.245 252 G HA3 0.058 4.015 3.960 -0.005 0.000 0.245 252 G C 0.461 175.361 174.900 -0.000 0.000 1.051 252 G CA 0.155 45.253 45.100 -0.003 0.000 0.809 252 G HN -0.300 7.983 8.290 -0.011 0.000 0.531 253 E N 2.042 122.243 120.200 0.002 0.000 2.338 253 E HA -0.160 4.191 4.350 0.002 0.000 0.197 253 E C 1.427 178.031 176.600 0.007 0.000 1.007 253 E CA 1.613 58.016 56.400 0.005 0.000 0.849 253 E CB -0.711 28.994 29.700 0.009 0.000 0.774 253 E HN 0.380 8.742 8.360 0.002 0.000 0.506 254 L N -5.985 115.242 121.223 0.007 0.000 2.642 254 L HA -0.069 4.275 4.340 0.007 0.000 0.236 254 L C 0.406 177.277 176.870 0.003 0.000 1.169 254 L CA 1.115 55.959 54.840 0.006 0.000 0.851 254 L CB -1.549 40.514 42.059 0.005 0.000 0.968 254 L HN -0.344 7.850 8.230 0.008 0.040 0.453 255 K N -3.201 117.200 120.400 0.002 0.000 2.228 255 K HA -0.325 3.996 4.320 0.001 0.000 0.205 255 K C 0.574 177.175 176.600 0.001 0.000 1.045 255 K CA 1.965 58.253 56.287 0.001 0.000 0.931 255 K CB -0.496 32.004 32.500 0.001 0.000 0.727 255 K HN -0.323 7.739 8.250 0.002 0.190 0.458 256 D N -0.723 119.678 120.400 0.002 0.000 2.780 256 D HA 0.091 4.732 4.640 0.001 0.000 0.242 256 D C -0.942 175.359 176.300 0.002 0.000 1.135 256 D CA -0.706 53.295 54.000 0.002 0.000 0.859 256 D CB 2.663 43.464 40.800 0.002 0.000 1.530 256 D HN -0.804 7.527 8.370 0.003 0.040 0.493 257 A N 4.566 127.386 122.820 0.001 0.000 2.252 257 A HA -0.001 4.320 4.320 0.001 0.000 0.207 257 A C 1.118 178.702 177.584 0.001 0.000 1.194 257 A CA 1.413 53.451 52.037 0.001 0.000 0.809 257 A CB -0.016 18.983 19.000 -0.001 0.000 0.814 257 A HN 0.637 8.787 8.150 0.001 0.000 0.482 258 S N 0.429 116.131 115.700 0.002 0.000 2.419 258 S HA -0.284 4.187 4.470 0.001 0.000 0.233 258 S C 1.553 176.155 174.600 0.004 0.000 1.016 258 S CA 4.254 62.456 58.200 0.002 0.000 0.974 258 S CB -0.328 62.874 63.200 0.002 0.000 0.786 258 S HN -0.106 8.403 8.310 0.002 -0.197 0.492 259 V N -3.610 116.308 119.914 0.006 0.000 3.078 259 V HA -0.170 3.956 4.120 0.010 0.000 0.265 259 V C -0.098 176.001 176.094 0.008 0.000 1.122 259 V CA 2.156 64.462 62.300 0.010 0.000 1.141 259 V CB -1.058 30.774 31.823 0.015 0.000 0.735 259 V HN -0.728 7.444 8.190 0.006 0.021 0.498 260 L N -3.190 118.035 121.223 0.003 0.000 2.467 260 L HA 0.242 4.581 4.340 -0.001 0.000 0.213 260 L C 1.589 178.458 176.870 -0.003 0.000 1.053 260 L CA 0.021 54.861 54.840 -0.001 0.000 0.847 260 L CB 0.217 42.274 42.059 -0.003 0.000 1.075 260 L HN -0.258 7.786 8.230 0.003 0.187 0.479 261 D N -0.193 120.206 120.400 -0.001 0.000 2.144 261 D HA -0.241 4.397 4.640 -0.003 0.000 0.200 261 D C 0.409 176.708 176.300 -0.002 0.000 0.978 261 D CA 2.731 56.730 54.000 -0.002 0.000 0.833 261 D CB 0.779 41.579 40.800 -0.001 0.000 0.961 261 D HN -0.103 8.267 8.370 -0.000 0.000 0.470 262 N N -0.334 118.366 118.700 -0.000 0.000 2.479 262 N HA -0.034 4.706 4.740 -0.000 0.000 0.257 262 N C 0.118 175.627 175.510 -0.001 0.000 1.232 262 N CA -0.969 52.081 53.050 -0.000 0.000 0.920 262 N CB 0.117 38.605 38.487 0.001 0.000 1.105 262 N HN -0.591 7.790 8.380 0.001 0.000 0.444 263 P HA -0.050 4.368 4.420 -0.002 0.000 0.242 263 P C -1.703 175.596 177.300 -0.002 0.000 1.197 263 P CA 1.028 64.127 63.100 -0.001 0.000 0.765 263 P CB -0.020 31.681 31.700 0.001 0.000 0.936 264 A N -1.908 120.911 122.820 -0.002 0.000 2.674 264 A HA 0.358 4.674 4.320 -0.007 0.000 0.274 264 A C -2.176 175.403 177.584 -0.008 0.000 1.065 264 A CA -0.320 51.715 52.037 -0.004 0.000 0.978 264 A CB 1.771 20.773 19.000 0.002 0.000 1.242 264 A HN -0.070 8.316 8.150 -0.001 -0.236 0.583 265 T N 1.735 116.288 114.554 -0.003 0.000 2.928 265 T HA 0.905 5.490 4.350 0.014 -0.227 0.284 265 T C -0.893 173.809 174.700 0.002 0.000 1.008 265 T CA 0.008 62.113 62.100 0.008 0.000 1.057 265 T CB 1.827 70.704 68.868 0.016 0.000 1.018 265 T HN -0.635 7.685 8.240 -0.003 -0.082 0.493 266 C N 0.192 119.507 119.300 0.025 0.000 3.154 266 C HA 0.240 4.683 4.460 -0.028 0.000 0.312 266 C C -2.222 172.784 174.990 0.027 0.000 1.349 266 C CA -1.520 57.492 59.018 -0.010 0.000 1.518 266 C CB 3.915 31.601 27.740 -0.090 0.000 1.934 266 C HN 0.006 8.281 8.230 0.075 0.000 0.462 267 V N 0.120 120.020 119.914 -0.023 0.000 2.588 267 V HA 0.774 5.133 4.120 0.055 -0.207 0.304 267 V C -1.448 174.595 176.094 -0.085 0.000 1.042 267 V CA -1.454 60.844 62.300 -0.004 0.000 0.877 267 V CB 2.762 34.595 31.823 0.016 0.000 0.996 267 V HN 0.617 8.773 8.190 -0.057 0.000 0.425 268 I N 5.932 126.445 120.570 -0.096 0.000 2.354 268 I HA 0.494 4.667 4.170 -0.265 -0.163 0.292 268 I C -1.081 175.080 176.117 0.074 0.000 0.989 268 I CA -3.585 57.587 61.300 -0.213 0.000 1.188 268 I CB -0.130 37.434 38.000 -0.726 0.000 1.342 268 I HN 0.784 9.005 8.210 0.018 0.000 0.457 269 D N 6.952 127.372 120.400 0.033 0.000 2.312 269 D HA 0.128 4.841 4.640 0.123 0.000 0.248 269 D C -1.078 175.341 176.300 0.198 0.000 1.086 269 D CA -1.060 53.001 54.000 0.102 0.000 0.948 269 D CB 2.458 43.273 40.800 0.025 0.000 1.162 269 D HN 0.417 8.623 8.370 -0.057 0.130 0.446 270 V N 0.517 120.549 119.914 0.198 0.000 3.503 270 V HA -0.165 4.300 4.120 0.325 -0.149 0.300 270 V C 1.408 177.569 176.094 0.112 0.000 1.099 270 V CA 1.682 64.099 62.300 0.194 0.000 1.117 270 V CB 0.830 32.720 31.823 0.113 0.000 1.122 270 V HN 0.271 8.536 8.190 0.124 0.000 0.476 271 A N 4.184 127.063 122.820 0.098 0.000 2.626 271 A HA -0.020 4.328 4.320 0.046 0.000 0.238 271 A C 0.556 178.171 177.584 0.051 0.000 1.641 271 A CA 0.107 52.180 52.037 0.061 0.000 1.449 271 A CB -1.737 17.297 19.000 0.057 0.000 0.888 271 A HN 0.214 8.599 8.150 0.122 -0.162 0.628 272 M N -1.163 118.466 119.600 0.047 0.000 2.346 272 M HA -0.289 4.225 4.480 0.057 0.000 0.263 272 M C 1.823 178.143 176.300 0.034 0.000 1.064 272 M CA 1.180 56.505 55.300 0.042 0.000 1.083 272 M CB -1.447 31.166 32.600 0.021 0.000 1.399 272 M HN 0.068 8.286 8.290 0.048 0.100 0.435 273 T N -5.075 109.495 114.554 0.026 0.000 2.946 273 T HA -0.328 4.034 4.350 0.020 0.000 0.271 273 T C 0.892 175.610 174.700 0.031 0.000 1.104 273 T CA 2.352 64.467 62.100 0.025 0.000 1.114 273 T CB -0.768 68.115 68.868 0.024 0.000 0.867 273 T HN 0.086 8.305 8.240 0.026 0.037 0.513 274 E N 0.472 120.693 120.200 0.035 0.000 2.418 274 E HA -0.072 4.296 4.350 0.030 0.000 0.197 274 E C -0.032 176.592 176.600 0.039 0.000 1.026 274 E CA 0.363 56.784 56.400 0.034 0.000 0.862 274 E CB 0.457 30.177 29.700 0.035 0.000 0.799 274 E HN -0.431 7.788 8.360 0.038 0.164 0.518 275 S N 0.886 116.614 115.700 0.047 0.000 2.596 275 S HA -0.197 4.307 4.470 0.057 0.000 0.298 275 S C -0.968 173.660 174.600 0.047 0.000 1.255 275 S CA 1.940 60.174 58.200 0.056 0.000 1.083 275 S CB 0.009 63.255 63.200 0.077 0.000 0.837 275 S HN -0.639 7.541 8.310 0.048 0.159 0.499 276 Q N 5.779 125.604 119.800 0.042 0.000 2.267 276 Q HA 0.186 4.545 4.340 0.031 0.000 0.255 276 Q C 1.088 177.110 176.000 0.036 0.000 0.923 276 Q CA -1.026 54.797 55.803 0.034 0.000 0.925 276 Q CB 0.437 29.192 28.738 0.027 0.000 1.195 276 Q HN 0.486 8.781 8.270 0.042 0.000 0.417 277 L N 3.577 124.820 121.223 0.033 0.000 2.265 277 L HA -0.183 4.181 4.340 0.040 0.000 0.215 277 L C 1.583 178.469 176.870 0.027 0.000 1.117 277 L CA 2.616 57.475 54.840 0.032 0.000 0.782 277 L CB -0.610 41.466 42.059 0.028 0.000 0.914 277 L HN 0.495 8.743 8.230 0.030 0.000 0.441 278 S N -0.096 115.617 115.700 0.023 0.000 2.442 278 S HA -0.165 4.314 4.470 0.016 0.000 0.236 278 S C 0.309 174.919 174.600 0.016 0.000 1.007 278 S CA 1.966 60.177 58.200 0.018 0.000 0.965 278 S CB -0.136 63.074 63.200 0.016 0.000 0.773 278 S HN 0.123 8.413 8.310 0.023 0.034 0.504 279 E N -0.765 119.446 120.200 0.020 0.000 3.083 279 E HA 0.229 4.586 4.350 0.012 0.000 0.168 279 E C -0.092 176.521 176.600 0.021 0.000 0.934 279 E CA -0.503 55.907 56.400 0.016 0.000 1.361 279 E CB -0.075 29.633 29.700 0.013 0.000 1.032 279 E HN -0.624 7.711 8.360 0.025 0.040 0.447 280 S N 0.450 116.169 115.700 0.032 0.000 2.419 280 S HA -0.323 4.183 4.470 0.059 0.000 0.235 280 S C 0.994 175.614 174.600 0.034 0.000 1.019 280 S CA 2.798 61.028 58.200 0.049 0.000 0.982 280 S CB -0.121 63.118 63.200 0.065 0.000 0.789 280 S HN -0.439 7.889 8.310 0.031 0.000 0.490 281 Q N 0.673 120.480 119.800 0.011 0.000 2.226 281 Q HA -0.163 4.162 4.340 -0.026 0.000 0.204 281 Q C 0.567 176.543 176.000 -0.040 0.000 0.975 281 Q CA 1.991 57.784 55.803 -0.018 0.000 0.866 281 Q CB 0.256 28.986 28.738 -0.014 0.000 0.915 281 Q HN -0.049 8.199 8.270 0.014 0.031 0.440 282 S N -4.298 111.389 115.700 -0.022 0.000 2.733 282 S HA 0.159 4.601 4.470 -0.047 0.000 0.247 282 S C -0.219 174.374 174.600 -0.012 0.000 1.043 282 S CA -0.408 57.776 58.200 -0.027 0.000 1.066 282 S CB 2.010 65.198 63.200 -0.020 0.000 1.045 282 S HN -0.238 7.926 8.310 -0.005 0.143 0.586 283 T N 4.521 119.080 114.554 0.008 0.000 2.934 283 T HA -0.107 4.257 4.350 0.023 0.000 0.306 283 T C 0.838 175.557 174.700 0.032 0.000 1.042 283 T CA 1.930 64.047 62.100 0.028 0.000 1.145 283 T CB 0.676 69.573 68.868 0.049 0.000 0.982 283 T HN -0.569 7.678 8.240 0.012 0.000 0.544 284 Q N 7.773 127.594 119.800 0.035 0.000 2.016 284 Q HA -0.009 4.342 4.340 0.019 0.000 0.200 284 Q C -1.114 174.938 176.000 0.087 0.000 0.978 284 Q CA 1.597 57.423 55.803 0.040 0.000 0.833 284 Q CB -1.331 27.425 28.738 0.030 0.000 0.895 284 Q HN 0.294 8.583 8.270 0.031 0.000 0.427 285 P HA -0.111 4.393 4.420 0.140 0.000 0.269 285 P C -2.007 175.439 177.300 0.243 0.000 1.215 285 P CA -0.001 63.182 63.100 0.140 0.000 0.780 285 P CB 0.729 32.487 31.700 0.097 0.000 0.898 286 W N 0.094 121.400 121.300 0.010 0.000 3.066 286 W HA 0.197 4.863 4.660 0.009 0.000 0.330 286 W C -0.968 175.557 176.519 0.010 0.000 1.253 286 W CA -0.903 56.447 57.345 0.009 0.000 1.187 286 W CB 3.474 32.937 29.460 0.006 0.000 1.434 286 W HN -0.629 7.686 8.180 0.225 0.000 0.572 287 I N 1.691 121.813 120.570 -0.748 0.000 2.212 287 I HA 0.277 4.206 4.170 -0.402 0.000 0.285 287 I C -1.255 174.175 176.117 -1.146 0.000 1.116 287 I CA -1.111 59.750 61.300 -0.731 0.000 1.644 287 I CB -2.757 34.945 38.000 -0.495 0.000 1.485 287 I HN 0.188 7.701 8.210 -1.161 0.000 0.728 288 T N 5.183 119.257 114.554 -0.799 0.000 2.939 288 T HA -0.142 3.560 4.350 -1.080 0.000 0.319 288 T C 0.955 175.403 174.700 -0.419 0.000 1.082 288 T CA 1.203 62.946 62.100 -0.596 0.000 1.133 288 T CB 0.636 69.465 68.868 -0.066 0.000 1.019 288 T HN -0.467 7.460 8.240 -0.418 0.062 0.548 289 S N 4.571 120.114 115.700 -0.262 0.000 2.419 289 S HA -0.410 3.951 4.470 -0.182 0.000 0.235 289 S C 1.469 176.015 174.600 -0.090 0.000 1.019 289 S CA 3.143 61.260 58.200 -0.138 0.000 0.982 289 S CB -0.329 62.858 63.200 -0.021 0.000 0.789 289 S HN 0.477 8.683 8.310 -0.175 0.000 0.490 290 T N 4.699 119.212 114.554 -0.068 0.000 2.803 290 T HA -0.278 4.056 4.350 -0.027 0.000 0.269 290 T C 1.608 176.276 174.700 -0.055 0.000 1.052 290 T CA 3.508 65.582 62.100 -0.042 0.000 1.136 290 T CB -0.668 68.187 68.868 -0.022 0.000 0.864 290 T HN 0.019 8.198 8.240 -0.059 0.026 0.467 291 L N -0.461 120.710 121.223 -0.086 0.000 2.017 291 L HA -0.251 4.054 4.340 -0.058 0.000 0.208 291 L C 2.255 179.081 176.870 -0.074 0.000 1.073 291 L CA 3.063 57.853 54.840 -0.082 0.000 0.745 291 L CB -0.619 41.371 42.059 -0.115 0.000 0.894 291 L HN -0.479 7.656 8.230 -0.121 0.022 0.432 292 D N -1.201 119.145 120.400 -0.089 0.000 2.183 292 D HA -0.191 4.411 4.640 -0.063 0.000 0.203 292 D C 2.313 178.585 176.300 -0.046 0.000 0.969 292 D CA 3.070 57.029 54.000 -0.069 0.000 0.842 292 D CB 0.007 40.759 40.800 -0.079 0.000 0.957 292 D HN -0.754 7.546 8.370 -0.117 0.000 0.484 293 L N 0.594 121.792 121.223 -0.041 0.000 2.046 293 L HA -0.224 4.104 4.340 -0.021 0.000 0.208 293 L C 1.102 177.959 176.870 -0.022 0.000 1.077 293 L CA 3.192 58.016 54.840 -0.025 0.000 0.747 293 L CB -0.116 41.931 42.059 -0.019 0.000 0.896 293 L HN -0.036 8.090 8.230 -0.051 0.075 0.432 294 L N -1.665 119.543 121.223 -0.025 0.000 2.093 294 L HA -0.342 3.989 4.340 -0.014 0.000 0.208 294 L C 2.026 178.883 176.870 -0.022 0.000 1.085 294 L CA 3.303 58.131 54.840 -0.020 0.000 0.755 294 L CB -1.186 40.861 42.059 -0.020 0.000 0.904 294 L HN 0.052 8.263 8.230 -0.031 0.000 0.435 295 Q N -0.988 118.795 119.800 -0.028 0.000 2.096 295 Q HA -0.303 4.185 4.340 -0.025 -0.163 0.204 295 Q C 2.977 178.964 176.000 -0.021 0.000 0.982 295 Q CA 2.898 58.685 55.803 -0.027 0.000 0.850 295 Q CB -0.453 28.265 28.738 -0.033 0.000 0.901 295 Q HN 0.014 8.263 8.270 -0.035 0.000 0.422 296 S N -0.964 114.724 115.700 -0.020 0.000 2.383 296 S HA -0.239 4.222 4.470 -0.015 0.000 0.227 296 S C 1.678 176.271 174.600 -0.012 0.000 1.026 296 S CA 2.636 60.827 58.200 -0.015 0.000 0.981 296 S CB -0.147 63.045 63.200 -0.014 0.000 0.818 296 S HN -0.088 8.126 8.310 -0.024 0.081 0.472 297 K N -0.350 120.043 120.400 -0.011 0.000 1.984 297 K HA -0.173 4.143 4.320 -0.007 0.000 0.209 297 K C 1.239 177.834 176.600 -0.009 0.000 1.046 297 K CA 1.921 58.202 56.287 -0.008 0.000 0.934 297 K CB 0.716 33.212 32.500 -0.007 0.000 0.717 297 K HN -0.282 7.880 8.250 -0.013 0.080 0.438 298 G N -5.077 103.717 108.800 -0.011 0.000 4.511 298 G HA2 0.015 3.968 3.960 -0.011 0.000 0.220 298 G HA3 0.015 3.970 3.960 -0.009 0.000 0.220 298 G C -1.911 172.980 174.900 -0.014 0.000 0.733 298 G CA 0.140 45.233 45.100 -0.011 0.000 0.897 298 G HN -0.015 8.267 8.290 -0.013 0.000 0.691 299 L N -1.316 119.897 121.223 -0.016 0.000 2.359 299 L HA 0.460 4.789 4.340 -0.020 0.000 0.256 299 L C -2.283 174.572 176.870 -0.025 0.000 1.026 299 L CA -1.222 53.606 54.840 -0.020 0.000 0.828 299 L CB 4.511 46.559 42.059 -0.018 0.000 1.406 299 L HN -0.431 7.789 8.230 -0.016 0.000 0.413 300 R N -0.609 119.874 120.500 -0.029 0.000 2.500 300 R HA 0.213 4.533 4.340 -0.034 0.000 0.275 300 R C -1.114 175.162 176.300 -0.040 0.000 1.051 300 R CA -0.478 55.601 56.100 -0.034 0.000 1.088 300 R CB 1.976 32.256 30.300 -0.033 0.000 1.063 300 R HN 0.223 8.365 8.270 -0.029 0.110 0.511 301 T N -0.393 114.136 114.554 -0.041 0.000 2.811 301 T HA 0.201 4.727 4.350 -0.047 -0.203 0.309 301 T C 0.527 175.196 174.700 -0.052 0.000 1.005 301 T CA -1.564 60.510 62.100 -0.042 0.000 0.955 301 T CB -0.124 68.726 68.868 -0.029 0.000 0.970 301 T HN -0.021 8.194 8.240 -0.040 0.000 0.496 302 I N 1.293 121.814 120.570 -0.082 0.000 2.416 302 I HA 0.522 4.664 4.170 -0.046 0.000 0.288 302 I C -1.962 174.103 176.117 -0.088 0.000 1.051 302 I CA -3.000 58.252 61.300 -0.080 0.000 1.375 302 I CB -0.199 37.741 38.000 -0.100 0.000 1.407 302 I HN 0.391 8.537 8.210 -0.107 0.000 0.516 303 P HA -0.047 4.641 4.420 -0.007 -0.272 0.265 303 P C 0.684 177.942 177.300 -0.070 0.000 1.193 303 P CA -0.050 63.033 63.100 -0.027 0.000 0.765 303 P CB 0.177 31.878 31.700 0.003 0.000 0.823 304 E N 5.964 126.115 120.200 -0.082 0.000 2.209 304 E HA -0.479 3.713 4.350 -0.264 0.000 0.196 304 E C 1.363 177.927 176.600 -0.061 0.000 0.993 304 E CA 3.571 59.888 56.400 -0.138 0.000 0.819 304 E CB -0.807 28.844 29.700 -0.081 0.000 0.745 304 E HN 0.455 8.805 8.360 -0.017 0.000 0.477 305 A N -0.239 122.568 122.820 -0.021 0.000 1.933 305 A HA -0.264 4.045 4.320 -0.019 0.000 0.218 305 A C 2.183 179.735 177.584 -0.054 0.000 1.175 305 A CA 2.981 55.005 52.037 -0.021 0.000 0.628 305 A CB -1.094 17.906 19.000 0.000 0.000 0.814 305 A HN 0.430 8.547 8.150 -0.002 0.032 0.444 306 E N -1.380 118.798 120.200 -0.038 0.000 2.208 306 E HA -0.286 3.973 4.350 -0.151 0.000 0.193 306 E C 2.439 178.987 176.600 -0.088 0.000 0.988 306 E CA 2.526 58.892 56.400 -0.058 0.000 0.828 306 E CB -0.184 29.572 29.700 0.094 0.000 0.763 306 E HN -0.638 7.712 8.360 -0.017 0.000 0.478 307 I N 0.500 121.051 120.570 -0.033 0.000 2.179 307 I HA -0.356 3.860 4.170 0.076 0.000 0.242 307 I C 2.390 178.461 176.117 -0.075 0.000 1.088 307 I CA 3.640 64.943 61.300 0.004 0.000 1.357 307 I CB -0.318 37.702 38.000 0.034 0.000 1.051 307 I HN -0.770 7.298 8.210 -0.044 0.116 0.409 308 G N -0.584 108.167 108.800 -0.081 0.000 2.446 308 G HA2 -0.367 3.550 3.960 -0.071 0.000 0.217 308 G HA3 -0.367 3.553 3.960 -0.067 0.000 0.217 308 G C 0.956 175.775 174.900 -0.134 0.000 1.168 308 G CA 2.029 47.078 45.100 -0.086 0.000 0.771 308 G HN -0.087 8.162 8.290 -0.068 0.000 0.551 309 L N 1.566 122.669 121.223 -0.200 0.000 2.012 309 L HA -0.391 3.820 4.340 -0.214 0.000 0.210 309 L C 1.719 178.383 176.870 -0.343 0.000 1.073 309 L CA 2.680 57.337 54.840 -0.305 0.000 0.748 309 L CB -0.174 41.597 42.059 -0.480 0.000 0.891 309 L HN -0.087 8.032 8.230 -0.185 0.000 0.431 310 A N -1.618 120.985 122.820 -0.362 0.000 1.969 310 A HA -0.277 3.899 4.320 -0.239 0.000 0.218 310 A C 2.247 179.736 177.584 -0.159 0.000 1.169 310 A CA 3.109 55.007 52.037 -0.233 0.000 0.635 310 A CB -0.749 18.188 19.000 -0.105 0.000 0.810 310 A HN 0.230 8.060 8.150 -0.356 0.107 0.445 311 V N -0.112 119.708 119.914 -0.157 0.000 2.379 311 V HA -0.444 3.594 4.120 -0.137 0.000 0.245 311 V C 1.766 177.811 176.094 -0.082 0.000 1.044 311 V CA 4.861 67.087 62.300 -0.122 0.000 1.036 311 V CB -0.083 31.678 31.823 -0.104 0.000 0.664 311 V HN 0.167 8.179 8.190 -0.158 0.083 0.453 312 I N -0.453 120.063 120.570 -0.091 0.000 2.226 312 I HA -0.552 3.588 4.170 -0.051 0.000 0.245 312 I C 2.236 178.319 176.117 -0.057 0.000 1.100 312 I CA 4.466 65.725 61.300 -0.069 0.000 1.374 312 I CB -0.314 37.640 38.000 -0.077 0.000 1.057 312 I HN 0.267 8.334 8.210 -0.115 0.074 0.413 313 N N -2.303 116.355 118.700 -0.071 0.000 2.254 313 N HA -0.018 4.707 4.740 -0.025 0.000 0.190 313 N C -0.343 175.154 175.510 -0.021 0.000 1.107 313 N CA 0.650 53.677 53.050 -0.039 0.000 0.869 313 N CB 1.502 39.968 38.487 -0.035 0.000 0.983 313 N HN -0.129 8.186 8.380 -0.108 0.000 0.487 314 V N -5.255 114.636 119.914 -0.038 0.000 6.016 314 V HA -0.422 3.750 4.120 -0.065 -0.091 0.265 314 V C -1.575 174.515 176.094 -0.008 0.000 0.621 314 V CA 1.437 63.715 62.300 -0.036 0.000 0.592 314 V CB -3.013 28.794 31.823 -0.028 0.000 0.298 314 V HN -0.368 7.734 8.190 -0.061 0.051 0.615 315 S N 0.850 116.556 115.700 0.010 0.000 2.694 315 S HA 0.379 5.000 4.470 0.075 -0.107 0.232 315 S C -0.283 174.410 174.600 0.155 0.000 1.017 315 S CA 0.015 58.271 58.200 0.093 0.000 1.139 315 S CB 1.006 64.302 63.200 0.161 0.000 1.247 315 S HN 0.202 8.383 8.310 -0.027 0.113 0.452 316 T N 0.713 115.320 114.554 0.087 0.000 4.647 316 T HA -0.078 4.410 4.350 0.231 0.000 0.224 316 T C 0.355 175.169 174.700 0.190 0.000 0.928 316 T CA 0.167 62.365 62.100 0.162 0.000 0.969 316 T CB -1.419 67.483 68.868 0.058 0.000 1.425 316 T HN 0.239 8.490 8.240 0.019 0.000 1.045 317 E N 2.286 122.589 120.200 0.170 0.000 2.134 317 E HA 0.158 4.564 4.350 0.092 0.000 0.194 317 E C 0.483 177.127 176.600 0.074 0.000 0.937 317 E CA 1.565 58.025 56.400 0.100 0.000 0.874 317 E CB 0.982 30.718 29.700 0.061 0.000 0.853 317 E HN 0.072 8.510 8.360 0.222 0.055 0.471 318 I N -8.729 111.870 120.570 0.047 0.000 4.779 318 I HA 0.300 4.483 4.170 0.022 0.000 0.339 318 I C 1.106 177.234 176.117 0.018 0.000 1.293 318 I CA -0.264 61.033 61.300 -0.004 0.000 1.324 318 I CB 1.819 39.772 38.000 -0.079 0.000 1.424 318 I HN -0.338 7.898 8.210 0.044 0.000 0.489 319 Y N 1.885 122.208 120.300 0.038 0.000 2.207 319 Y HA -0.278 4.283 4.550 0.019 0.000 0.287 319 Y C 0.831 176.755 175.900 0.040 0.000 1.156 319 Y CA 4.086 62.206 58.100 0.034 0.000 1.182 319 Y CB 0.266 38.749 38.460 0.039 0.000 0.979 319 Y HN -0.049 8.340 8.280 0.182 0.000 0.521 320 C N -5.959 113.488 119.300 0.244 0.000 2.778 320 C HA 0.099 4.610 4.460 0.085 0.000 0.252 320 C C -1.860 173.159 174.990 0.049 0.000 1.693 320 C CA -1.542 57.572 59.018 0.160 0.000 1.724 320 C CB -0.217 27.744 27.740 0.367 0.000 3.153 320 C HN -0.100 8.282 8.230 0.277 0.015 0.493 321 N N 1.030 119.755 118.700 0.041 0.000 2.444 321 N HA 0.369 5.098 4.740 -0.017 0.000 0.262 321 N C -1.920 173.577 175.510 -0.022 0.000 0.974 321 N CA -3.062 49.990 53.050 0.003 0.000 0.933 321 N CB 2.312 40.813 38.487 0.024 0.000 1.137 321 N HN -0.890 7.467 8.380 0.058 0.057 0.498 322 P HA 0.223 4.619 4.420 -0.041 0.000 0.251 322 P C -0.172 177.111 177.300 -0.029 0.000 1.223 322 P CA 1.048 64.122 63.100 -0.043 0.000 0.796 322 P CB 0.927 32.593 31.700 -0.057 0.000 1.068 323 R N -3.941 116.546 120.500 -0.023 0.000 2.310 323 R HA 0.247 4.576 4.340 -0.018 0.000 0.199 323 R C 0.194 176.485 176.300 -0.014 0.000 0.891 323 R CA -0.849 55.240 56.100 -0.017 0.000 1.060 323 R CB 1.531 31.822 30.300 -0.015 0.000 1.188 323 R HN -0.069 8.450 8.270 -0.022 -0.261 0.607 324 R N 0.000 120.492 120.500 -0.013 0.000 2.786 324 R HA 0.000 4.335 4.340 -0.009 0.000 0.208 324 R CA 0.000 56.093 56.100 -0.012 0.000 0.921 324 R CB 0.000 30.289 30.300 -0.018 0.000 0.687 324 R HN 0.000 8.660 8.270 -0.011 -0.396 0.535