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 2cq0_1_A DATA FIRST_RESID 224 DATA SEQUENCE GSSGSSGPNR RADDNATIRV TNLSEDTRET DLQELFRPFG SISRIYLAKD DATA SEQUENCE KTTGQSKGFA FISFHRREDA ARAIAGVSGF GYDHLILNVE WAKPSTNSGP DATA SEQUENCE SSG 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 224 G HA2 0.000 nan 3.960 nan 0.000 0.244 224 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 224 G C 0.000 174.904 174.900 0.007 0.000 0.946 224 G CA 0.000 45.102 45.100 0.003 0.000 0.502 225 S N 4.595 120.292 115.700 -0.005 0.000 2.456 225 S HA 0.178 4.662 4.470 0.025 0.000 0.316 225 S C 0.155 174.739 174.600 -0.026 0.000 1.089 225 S CA -0.575 57.623 58.200 -0.004 0.000 1.101 225 S CB 1.352 64.539 63.200 -0.021 0.000 0.995 225 S HN -0.000 8.300 8.310 -0.017 0.000 0.468 226 S N 4.840 120.541 115.700 0.002 0.000 2.554 226 S HA -0.121 4.346 4.470 -0.004 0.000 0.290 226 S C 1.423 175.998 174.600 -0.042 0.000 1.309 226 S CA 0.620 58.818 58.200 -0.002 0.000 1.047 226 S CB 0.865 64.083 63.200 0.030 0.000 0.828 226 S HN 0.446 8.773 8.310 0.028 0.000 0.509 227 G N 4.488 113.266 108.800 -0.036 0.000 4.464 227 G HA2 0.165 4.062 3.960 -0.104 0.000 0.297 227 G HA3 0.165 4.096 3.960 -0.048 0.000 0.297 227 G C -0.772 174.111 174.900 -0.027 0.000 1.342 227 G CA -0.472 44.594 45.100 -0.056 0.000 1.335 227 G HN 0.192 8.471 8.290 -0.019 0.000 0.609 228 S N 1.209 116.907 115.700 -0.003 0.000 2.632 228 S HA 0.174 4.654 4.470 0.016 0.000 0.271 228 S C -0.431 174.188 174.600 0.031 0.000 1.260 228 S CA 0.480 58.696 58.200 0.027 0.000 1.010 228 S CB 0.882 64.120 63.200 0.062 0.000 0.965 228 S HN -0.267 7.981 8.310 -0.003 0.061 0.534 229 S N 0.134 115.849 115.700 0.025 0.000 2.537 229 S HA 0.235 4.721 4.470 0.026 0.000 0.271 229 S C -0.849 173.754 174.600 0.005 0.000 1.148 229 S CA 0.224 58.430 58.200 0.010 0.000 0.868 229 S CB 1.803 64.991 63.200 -0.019 0.000 1.115 229 S HN -0.050 8.273 8.310 0.023 0.000 0.461 230 G N 1.282 110.078 108.800 -0.007 0.000 2.892 230 G HA2 0.047 4.003 3.960 -0.007 0.000 0.184 230 G HA3 0.047 4.013 3.960 0.010 0.000 0.184 230 G C -2.722 172.159 174.900 -0.031 0.000 1.238 230 G CA 0.485 45.581 45.100 -0.007 0.000 0.722 230 G HN 0.105 8.383 8.290 -0.021 0.000 0.777 231 P HA -0.052 4.343 4.420 -0.043 0.000 0.250 231 P C -1.208 176.033 177.300 -0.098 0.000 1.161 231 P CA -0.015 63.043 63.100 -0.070 0.000 0.863 231 P CB -0.091 31.543 31.700 -0.110 0.000 0.827 232 N N 3.987 122.646 118.700 -0.068 0.000 2.396 232 N HA -0.229 4.470 4.740 -0.069 0.000 0.287 232 N C -0.202 175.257 175.510 -0.085 0.000 1.316 232 N CA 0.554 53.564 53.050 -0.067 0.000 0.972 232 N CB -0.729 37.731 38.487 -0.044 0.000 1.341 232 N HN 0.097 8.448 8.380 -0.049 0.000 0.487 233 R N 3.561 123.992 120.500 -0.114 0.000 2.278 233 R HA 0.143 4.418 4.340 -0.108 0.000 0.322 233 R C -0.262 175.986 176.300 -0.086 0.000 1.058 233 R CA -1.106 54.919 56.100 -0.125 0.000 0.991 233 R CB -0.071 30.102 30.300 -0.211 0.000 1.140 233 R HN -0.112 8.085 8.270 -0.121 0.000 0.518 234 R N 6.324 126.789 120.500 -0.059 0.000 2.825 234 R HA 0.071 4.387 4.340 -0.040 0.000 0.261 234 R C -1.388 174.895 176.300 -0.029 0.000 1.341 234 R CA -0.551 55.525 56.100 -0.040 0.000 1.353 234 R CB -0.813 29.468 30.300 -0.032 0.000 1.191 234 R HN 0.455 8.691 8.270 -0.057 0.000 0.590 235 A N 4.189 126.995 122.820 -0.022 0.000 2.249 235 A HA 0.229 4.549 4.320 -0.001 0.000 0.314 235 A C -1.404 176.182 177.584 0.003 0.000 1.290 235 A CA -0.599 51.438 52.037 0.000 0.000 0.893 235 A CB 1.205 20.218 19.000 0.022 0.000 1.165 235 A HN 0.007 8.140 8.150 -0.029 0.000 0.530 236 D N 3.010 123.408 120.400 -0.004 0.000 2.489 236 D HA -0.001 4.625 4.640 -0.024 0.000 0.231 236 D C -0.702 175.583 176.300 -0.025 0.000 1.114 236 D CA 0.872 54.861 54.000 -0.018 0.000 0.842 236 D CB 2.362 43.149 40.800 -0.022 0.000 1.133 236 D HN 0.448 8.817 8.370 -0.002 0.000 0.506 237 D N -2.754 117.644 120.400 -0.005 0.000 2.559 237 D HA -0.028 4.597 4.640 -0.026 0.000 0.296 237 D C 0.147 176.469 176.300 0.038 0.000 1.118 237 D CA 0.178 54.176 54.000 -0.002 0.000 0.967 237 D CB 0.510 41.309 40.800 -0.002 0.000 1.607 237 D HN 0.056 8.429 8.370 0.006 0.000 0.493 238 N N 1.383 120.112 118.700 0.049 0.000 2.283 238 N HA -0.223 4.562 4.740 0.075 0.000 0.236 238 N C -0.937 174.666 175.510 0.156 0.000 1.252 238 N CA 1.394 54.492 53.050 0.079 0.000 0.856 238 N CB 0.352 38.869 38.487 0.051 0.000 1.099 238 N HN -0.178 8.220 8.380 0.030 0.000 0.444 239 A N 2.020 124.960 122.820 0.200 0.000 2.343 239 A HA 0.210 4.810 4.320 0.466 0.000 0.305 239 A C -1.395 176.350 177.584 0.268 0.000 1.308 239 A CA -0.305 51.924 52.037 0.320 0.000 0.949 239 A CB 0.265 19.467 19.000 0.337 0.000 1.148 239 A HN 0.487 8.732 8.150 0.159 0.000 0.545 240 T N 6.091 120.822 114.554 0.294 0.000 2.916 240 T HA 0.601 5.201 4.350 0.163 -0.151 0.298 240 T C -0.980 173.797 174.700 0.127 0.000 1.031 240 T CA -0.894 61.323 62.100 0.194 0.000 0.993 240 T CB 2.675 71.642 68.868 0.164 0.000 1.045 240 T HN -0.063 8.458 8.240 0.469 0.000 0.454 241 I N -0.300 120.299 120.570 0.049 0.000 2.647 241 I HA 0.504 4.688 4.170 -0.091 -0.069 0.295 241 I C -2.729 173.409 176.117 0.034 0.000 1.078 241 I CA -2.279 58.975 61.300 -0.076 0.000 1.048 241 I CB 3.949 41.785 38.000 -0.275 0.000 1.239 241 I HN 0.821 9.087 8.210 0.092 0.000 0.421 242 R N 3.644 124.147 120.500 0.005 0.000 2.536 242 R HA 0.695 4.871 4.340 -0.485 -0.127 0.279 242 R C -1.517 174.650 176.300 -0.222 0.000 1.001 242 R CA -1.542 54.437 56.100 -0.201 0.000 1.027 242 R CB 3.152 33.427 30.300 -0.041 0.000 1.096 242 R HN 0.707 8.872 8.270 0.000 0.105 0.502 243 V N 4.322 124.034 119.914 -0.338 0.000 2.841 243 V HA 0.924 5.213 4.120 -0.055 -0.202 0.310 243 V C -1.171 174.869 176.094 -0.090 0.000 1.090 243 V CA -1.497 60.725 62.300 -0.131 0.000 0.930 243 V CB 4.292 36.084 31.823 -0.053 0.000 1.014 243 V HN 0.730 8.530 8.190 -0.650 0.000 0.425 244 T N 1.671 116.211 114.554 -0.024 0.000 2.864 244 T HA 0.465 4.859 4.350 0.073 0.000 0.299 244 T C -1.292 173.410 174.700 0.003 0.000 1.166 244 T CA -2.540 59.569 62.100 0.015 0.000 1.007 244 T CB 2.837 71.702 68.868 -0.005 0.000 1.219 244 T HN 0.944 9.077 8.240 -0.011 0.101 0.506 245 N N -0.461 118.244 118.700 0.009 0.000 2.806 245 N HA -0.299 4.435 4.740 -0.010 0.000 0.248 245 N C -1.605 173.864 175.510 -0.067 0.000 1.081 245 N CA 0.899 53.938 53.050 -0.019 0.000 0.680 245 N CB -0.747 37.730 38.487 -0.016 0.000 0.941 245 N HN 0.552 8.956 8.380 0.041 0.000 0.554 246 L N -3.212 117.961 121.223 -0.083 0.000 2.569 246 L HA 0.178 4.353 4.340 -0.275 0.000 0.247 246 L C -0.614 176.174 176.870 -0.137 0.000 1.135 246 L CA -0.297 54.438 54.840 -0.175 0.000 0.812 246 L CB 1.557 43.515 42.059 -0.170 0.000 1.431 246 L HN -0.473 7.735 8.230 -0.038 0.000 0.499 247 S N -1.921 113.685 115.700 -0.157 0.000 2.689 247 S HA 0.250 4.692 4.470 -0.047 0.000 0.306 247 S C 0.846 175.425 174.600 -0.035 0.000 1.104 247 S CA -1.673 56.489 58.200 -0.063 0.000 0.973 247 S CB 1.313 64.511 63.200 -0.003 0.000 1.121 247 S HN -0.343 7.820 8.310 -0.246 0.000 0.523 248 E N 0.652 120.851 120.200 -0.001 0.000 2.274 248 E HA -0.139 4.203 4.350 -0.014 0.000 0.194 248 E C 0.001 176.609 176.600 0.014 0.000 0.996 248 E CA 1.942 58.343 56.400 0.002 0.000 0.840 248 E CB -0.337 29.370 29.700 0.013 0.000 0.772 248 E HN 0.510 8.878 8.360 0.012 0.000 0.491 249 D N -0.195 120.229 120.400 0.041 0.000 2.395 249 D HA 0.217 4.884 4.640 0.045 0.000 0.226 249 D C -1.244 175.109 176.300 0.089 0.000 1.146 249 D CA -0.298 53.741 54.000 0.064 0.000 0.830 249 D CB 0.923 41.776 40.800 0.088 0.000 0.958 249 D HN -0.687 7.673 8.370 0.049 0.040 0.501 250 T N 2.685 117.263 114.554 0.040 0.000 2.947 250 T HA 0.176 4.752 4.350 0.129 -0.150 0.337 250 T C -1.020 173.676 174.700 -0.007 0.000 1.139 250 T CA 0.252 62.368 62.100 0.026 0.000 0.992 250 T CB 0.524 69.299 68.868 -0.155 0.000 1.043 250 T HN -0.699 7.362 8.240 0.004 0.181 0.498 251 R N 4.849 125.364 120.500 0.025 0.000 2.944 251 R HA 0.270 4.587 4.340 -0.037 0.000 0.233 251 R C 0.678 176.982 176.300 0.007 0.000 1.346 251 R CA -1.781 54.315 56.100 -0.006 0.000 1.082 251 R CB 2.485 32.782 30.300 -0.005 0.000 1.434 251 R HN -0.223 8.085 8.270 0.063 0.000 0.510 252 E N 0.145 120.334 120.200 -0.019 0.000 2.085 252 E HA -0.339 4.002 4.350 -0.015 0.000 0.194 252 E C 2.199 178.811 176.600 0.019 0.000 0.994 252 E CA 4.316 60.708 56.400 -0.013 0.000 0.801 252 E CB -0.713 28.964 29.700 -0.039 0.000 0.743 252 E HN 0.586 8.923 8.360 -0.039 0.000 0.453 253 T N -3.441 111.125 114.554 0.020 0.000 2.915 253 T HA -0.243 4.122 4.350 0.025 0.000 0.269 253 T C 1.527 176.265 174.700 0.062 0.000 1.071 253 T CA 3.235 65.354 62.100 0.031 0.000 1.132 253 T CB -0.369 68.511 68.868 0.021 0.000 0.878 253 T HN -0.093 8.145 8.240 0.008 0.007 0.479 254 D N 0.875 121.329 120.400 0.089 0.000 2.234 254 D HA -0.065 4.649 4.640 0.124 0.000 0.205 254 D C 1.314 177.740 176.300 0.210 0.000 0.962 254 D CA 2.867 56.956 54.000 0.149 0.000 0.855 254 D CB -0.014 40.903 40.800 0.194 0.000 0.951 254 D HN -0.488 7.769 8.370 0.071 0.156 0.500 255 L N -1.970 119.371 121.223 0.196 0.000 2.249 255 L HA -0.061 4.533 4.340 0.423 0.000 0.207 255 L C 1.421 178.467 176.870 0.293 0.000 1.090 255 L CA 2.010 57.034 54.840 0.306 0.000 0.802 255 L CB 0.141 42.329 42.059 0.215 0.000 0.947 255 L HN -0.487 7.692 8.230 0.132 0.130 0.453 256 Q N -0.288 119.597 119.800 0.142 0.000 2.181 256 Q HA -0.392 3.994 4.340 0.077 0.000 0.205 256 Q C 1.176 177.231 176.000 0.092 0.000 0.980 256 Q CA 3.514 59.370 55.803 0.090 0.000 0.862 256 Q CB 0.042 28.801 28.738 0.035 0.000 0.905 256 Q HN 0.075 8.408 8.270 0.105 0.000 0.429 257 E N -4.147 116.104 120.200 0.084 0.000 2.400 257 E HA -0.112 4.241 4.350 0.005 0.000 0.195 257 E C 0.857 177.453 176.600 -0.007 0.000 1.012 257 E CA 1.284 57.700 56.400 0.027 0.000 0.875 257 E CB -0.120 29.588 29.700 0.013 0.000 0.859 257 E HN -0.413 7.984 8.360 0.101 0.023 0.498 258 L N -1.069 120.194 121.223 0.067 0.000 2.162 258 L HA -0.104 4.118 4.340 -0.197 0.000 0.205 258 L C -0.074 176.694 176.870 -0.170 0.000 1.086 258 L CA 2.085 56.882 54.840 -0.073 0.000 0.778 258 L CB 0.852 42.940 42.059 0.048 0.000 0.928 258 L HN -0.874 7.281 8.230 0.172 0.178 0.446 259 F N -4.996 115.019 119.950 0.108 0.000 2.660 259 F HA 0.062 5.010 4.527 0.701 0.000 0.302 259 F C 1.583 177.507 175.800 0.206 0.000 1.103 259 F CA 0.566 58.791 58.000 0.376 0.000 1.340 259 F CB 0.119 39.355 39.000 0.393 0.000 1.048 259 F HN -0.102 8.490 8.300 0.486 0.000 0.551 260 R N 1.923 122.473 120.500 0.082 0.000 2.062 260 R HA 0.159 4.709 4.340 0.054 -0.178 0.226 260 R C 0.094 176.335 176.300 -0.098 0.000 1.125 260 R CA 2.767 58.869 56.100 0.003 0.000 0.966 260 R CB -2.329 27.950 30.300 -0.034 0.000 0.861 260 R HN 0.108 8.199 8.270 0.020 0.191 0.433 261 P HA -0.186 4.080 4.420 -0.257 0.000 0.221 261 P C -0.165 176.909 177.300 -0.377 0.000 1.141 261 P CA 2.224 65.062 63.100 -0.437 0.000 0.794 261 P CB -0.640 30.642 31.700 -0.697 0.000 0.764 262 F N -6.703 113.307 119.950 0.099 0.000 2.446 262 F HA 0.009 4.580 4.527 0.073 0.000 0.292 262 F C 0.357 176.276 175.800 0.198 0.000 1.096 262 F CA 0.254 58.345 58.000 0.152 0.000 1.438 262 F CB 0.860 40.004 39.000 0.241 0.000 1.107 262 F HN -0.860 7.209 8.300 -0.255 0.078 0.546 263 G N -4.868 104.141 108.800 0.348 0.000 2.344 263 G HA2 -0.037 3.991 3.960 0.113 0.000 0.282 263 G HA3 -0.037 4.087 3.960 0.273 0.000 0.282 263 G C -3.022 171.918 174.900 0.067 0.000 1.281 263 G CA -0.289 44.934 45.100 0.205 0.000 0.877 263 G HN -0.565 7.795 8.290 0.308 0.114 0.494 264 S N 2.078 117.739 115.700 -0.066 0.000 2.430 264 S HA 0.179 4.579 4.470 -0.116 0.000 0.289 264 S C -0.571 173.874 174.600 -0.259 0.000 1.143 264 S CA -0.453 57.630 58.200 -0.196 0.000 1.067 264 S CB 0.561 63.577 63.200 -0.307 0.000 0.964 264 S HN 0.061 8.331 8.310 -0.067 0.000 0.485 265 I N 5.526 125.983 120.570 -0.189 0.000 2.575 265 I HA -0.188 3.716 4.170 -0.444 0.000 0.285 265 I C 0.908 177.102 176.117 0.128 0.000 1.085 265 I CA 0.738 61.907 61.300 -0.219 0.000 1.403 265 I CB 0.429 38.257 38.000 -0.287 0.000 1.409 265 I HN 0.567 8.692 8.210 -0.143 0.000 0.557 266 S N 8.291 124.060 115.700 0.114 0.000 2.387 266 S HA -0.034 4.552 4.470 0.194 0.000 0.221 266 S C -0.287 174.283 174.600 -0.050 0.000 1.041 266 S CA 1.414 59.594 58.200 -0.034 0.000 0.959 266 S CB 0.849 63.743 63.200 -0.510 0.000 0.843 266 S HN 0.583 8.881 8.310 -0.020 0.000 0.488 267 R N -1.286 119.174 120.500 -0.066 0.000 2.680 267 R HA 0.281 4.607 4.340 -0.024 0.000 0.269 267 R C -2.395 173.883 176.300 -0.037 0.000 1.026 267 R CA -0.069 56.010 56.100 -0.034 0.000 0.889 267 R CB 3.723 34.015 30.300 -0.013 0.000 1.241 267 R HN -0.705 7.510 8.270 -0.092 0.000 0.463 268 I N 2.689 123.254 120.570 -0.009 0.000 2.503 268 I HA 0.226 4.383 4.170 -0.021 0.000 0.282 268 I C -1.677 174.474 176.117 0.056 0.000 1.059 268 I CA -0.400 60.896 61.300 -0.007 0.000 1.081 268 I CB 1.409 39.380 38.000 -0.048 0.000 1.210 268 I HN 0.256 8.466 8.210 -0.000 0.000 0.450 269 Y N 9.580 129.882 120.300 0.003 0.000 2.352 269 Y HA 0.233 4.786 4.550 0.006 0.000 0.326 269 Y C -2.465 173.454 175.900 0.032 0.000 1.166 269 Y CA -1.078 57.044 58.100 0.037 0.000 1.182 269 Y CB 3.083 41.598 38.460 0.092 0.000 1.216 269 Y HN 0.648 9.073 8.280 0.241 0.000 0.474 270 L N 6.541 127.449 121.223 -0.525 0.000 2.470 270 L HA 0.274 4.571 4.340 -0.072 0.000 0.268 270 L C -2.055 174.487 176.870 -0.546 0.000 0.964 270 L CA -1.324 53.318 54.840 -0.331 0.000 0.839 270 L CB 3.851 45.757 42.059 -0.254 0.000 1.276 270 L HN -0.080 7.462 8.230 -1.148 0.000 0.403 271 A N 7.121 129.730 122.820 -0.351 0.000 2.515 271 A HA -0.007 4.255 4.320 -0.096 0.000 0.263 271 A C -1.170 176.209 177.584 -0.342 0.000 1.096 271 A CA 0.591 52.379 52.037 -0.415 0.000 0.769 271 A CB 0.378 18.548 19.000 -1.383 0.000 1.040 271 A HN 0.261 8.200 8.150 -0.352 0.000 0.505 272 K N 2.886 123.162 120.400 -0.208 0.000 2.426 272 K HA 0.763 5.211 4.320 -0.142 -0.212 0.251 272 K C -0.920 175.645 176.600 -0.060 0.000 0.941 272 K CA -1.436 54.767 56.287 -0.141 0.000 0.808 272 K CB 4.339 36.747 32.500 -0.153 0.000 1.265 272 K HN -0.085 8.070 8.250 -0.159 0.000 0.432 273 D N 0.973 121.350 120.400 -0.037 0.000 2.340 273 D HA 0.128 4.776 4.640 0.013 0.000 0.251 273 D C 1.023 177.317 176.300 -0.009 0.000 1.080 273 D CA -0.747 53.251 54.000 -0.004 0.000 0.971 273 D CB 2.343 43.147 40.800 0.006 0.000 1.137 273 D HN -0.127 8.213 8.370 -0.048 0.000 0.475 274 K N 0.748 121.150 120.400 0.003 0.000 2.335 274 K HA 0.134 4.450 4.320 -0.007 0.000 0.195 274 K C 1.427 178.028 176.600 0.001 0.000 1.058 274 K CA 1.247 57.534 56.287 0.000 0.000 0.988 274 K CB 0.534 33.038 32.500 0.007 0.000 0.880 274 K HN 0.427 8.685 8.250 0.013 0.000 0.513 275 T N -0.285 114.272 114.554 0.006 0.000 2.937 275 T HA -0.059 4.293 4.350 0.005 0.000 0.260 275 T C 1.089 175.791 174.700 0.003 0.000 1.051 275 T CA 2.671 64.774 62.100 0.006 0.000 1.141 275 T CB 0.463 69.337 68.868 0.010 0.000 0.879 275 T HN -0.178 8.339 8.240 0.010 -0.272 0.459 276 T N -0.372 114.183 114.554 0.002 0.000 3.039 276 T HA 0.043 4.394 4.350 0.000 0.000 0.250 276 T C 0.657 175.352 174.700 -0.009 0.000 1.052 276 T CA 0.542 62.641 62.100 -0.001 0.000 1.125 276 T CB 1.234 70.104 68.868 0.002 0.000 0.908 276 T HN -0.659 7.782 8.240 0.004 -0.199 0.473 277 G N 2.248 111.039 108.800 -0.014 0.000 2.272 277 G HA2 -0.380 3.767 3.960 -0.030 0.000 0.280 277 G HA3 -0.380 3.568 3.960 -0.021 0.000 0.280 277 G C -0.974 173.907 174.900 -0.032 0.000 1.067 277 G CA 0.527 45.613 45.100 -0.024 0.000 0.902 277 G HN 0.216 8.408 8.290 -0.011 0.091 0.500 278 Q N -2.074 117.704 119.800 -0.035 0.000 2.873 278 Q HA 0.334 4.648 4.340 -0.042 0.000 0.297 278 Q C -1.193 174.767 176.000 -0.067 0.000 1.064 278 Q CA -2.000 53.778 55.803 -0.042 0.000 0.816 278 Q CB 4.453 33.176 28.738 -0.025 0.000 1.481 278 Q HN -0.677 7.574 8.270 -0.031 0.000 0.488 279 S N 1.652 117.309 115.700 -0.072 0.000 2.400 279 S HA 0.145 4.661 4.470 -0.147 -0.134 0.295 279 S C 0.607 175.146 174.600 -0.101 0.000 1.113 279 S CA 0.387 58.521 58.200 -0.110 0.000 1.064 279 S CB 0.058 63.197 63.200 -0.101 0.000 0.990 279 S HN 0.325 8.603 8.310 -0.054 0.000 0.502 280 K N 6.291 126.605 120.400 -0.142 0.000 2.032 280 K HA -0.338 3.982 4.320 -0.000 0.000 0.218 280 K C 1.005 177.604 176.600 -0.002 0.000 1.054 280 K CA 2.577 58.821 56.287 -0.072 0.000 0.941 280 K CB 0.158 32.561 32.500 -0.162 0.000 0.720 280 K HN 0.714 8.748 8.250 -0.190 0.102 0.449 281 G N -5.203 103.553 108.800 -0.074 0.000 3.468 281 G HA2 -0.162 3.786 3.960 -0.021 0.000 0.219 281 G HA3 -0.162 3.872 3.960 0.123 0.000 0.219 281 G C -2.220 172.721 174.900 0.068 0.000 0.968 281 G CA -0.193 44.928 45.100 0.034 0.000 0.851 281 G HN 0.132 8.262 8.290 -0.266 0.000 0.524 282 F N -2.088 117.832 119.950 -0.050 0.000 2.556 282 F HA 0.966 5.496 4.527 -0.151 -0.094 0.327 282 F C -2.548 173.176 175.800 -0.127 0.000 1.059 282 F CA -3.952 53.973 58.000 -0.125 0.000 0.953 282 F CB 2.090 41.003 39.000 -0.145 0.000 1.227 282 F HN -0.930 7.170 8.300 -0.333 0.000 0.478 283 A N -1.998 120.701 122.820 -0.201 0.000 2.593 283 A HA 0.775 5.108 4.320 0.021 0.000 0.290 283 A C -2.927 174.390 177.584 -0.446 0.000 1.126 283 A CA -0.876 51.058 52.037 -0.172 0.000 0.695 283 A CB 3.519 22.460 19.000 -0.098 0.000 1.290 283 A HN 0.572 8.477 8.150 -0.208 0.120 0.414 284 F N -3.265 116.762 119.950 0.129 0.000 2.612 284 F HA 0.764 5.507 4.527 0.000 -0.216 0.332 284 F C -1.172 174.606 175.800 -0.035 0.000 1.167 284 F CA -1.248 56.772 58.000 0.034 0.000 0.970 284 F CB 3.070 42.071 39.000 0.001 0.000 1.234 284 F HN 0.546 8.957 8.300 0.384 0.118 0.453 285 I N 4.034 124.582 120.570 -0.037 0.000 2.353 285 I HA 0.232 4.440 4.170 -0.118 -0.109 0.293 285 I C -0.772 175.345 176.117 0.000 0.000 0.992 285 I CA -0.894 60.313 61.300 -0.155 0.000 1.268 285 I CB 1.634 39.294 38.000 -0.567 0.000 1.387 285 I HN 0.440 8.589 8.210 -0.102 0.000 0.478 286 S N 6.475 122.167 115.700 -0.013 0.000 2.433 286 S HA 0.559 5.289 4.470 0.142 -0.175 0.310 286 S C -0.932 173.687 174.600 0.031 0.000 1.097 286 S CA -0.545 57.690 58.200 0.059 0.000 1.103 286 S CB 1.235 64.446 63.200 0.019 0.000 0.992 286 S HN 0.620 8.787 8.310 -0.070 0.102 0.469 287 F N 4.042 124.021 119.950 0.047 0.000 2.411 287 F HA 0.136 4.799 4.527 0.228 0.000 0.324 287 F C 0.578 176.473 175.800 0.159 0.000 1.086 287 F CA -0.502 57.587 58.000 0.148 0.000 1.028 287 F CB 2.487 41.559 39.000 0.119 0.000 1.284 287 F HN 0.257 8.698 8.300 0.415 0.108 0.501 288 H N -0.518 118.700 119.070 0.246 0.000 2.370 288 H HA 0.011 4.638 4.556 0.119 0.000 0.304 288 H C 0.696 176.127 175.328 0.172 0.000 1.055 288 H CA 1.886 58.029 56.048 0.158 0.000 1.373 288 H CB 1.106 30.935 29.762 0.112 0.000 1.423 288 H HN 0.455 9.150 8.280 0.692 0.000 0.533 289 R N -1.660 119.051 120.500 0.351 0.000 2.782 289 R HA 0.276 4.731 4.340 0.192 0.000 0.258 289 R C 0.071 176.504 176.300 0.222 0.000 1.055 289 R CA -1.892 54.347 56.100 0.232 0.000 1.065 289 R CB 1.711 32.123 30.300 0.185 0.000 1.172 289 R HN -0.465 8.063 8.270 0.431 0.000 0.510 290 R N 1.214 121.817 120.500 0.172 0.000 2.193 290 R HA -0.279 4.241 4.340 0.301 0.000 0.213 290 R C 1.490 177.896 176.300 0.176 0.000 1.055 290 R CA 3.378 59.597 56.100 0.199 0.000 0.995 290 R CB 0.148 30.512 30.300 0.106 0.000 0.893 290 R HN 0.625 8.977 8.270 0.137 0.000 0.459 291 E N -1.389 118.877 120.200 0.110 0.000 2.051 291 E HA -0.159 4.234 4.350 0.071 0.000 0.189 291 E C 1.265 177.864 176.600 -0.002 0.000 0.979 291 E CA 2.877 59.317 56.400 0.066 0.000 0.803 291 E CB -0.911 28.829 29.700 0.066 0.000 0.761 291 E HN 0.466 8.863 8.360 0.114 0.032 0.451 292 D N 0.000 120.421 120.400 0.034 0.000 2.149 292 D HA -0.259 4.416 4.640 0.057 0.000 0.198 292 D C 1.911 177.802 176.300 -0.681 0.000 0.990 292 D CA 3.183 57.184 54.000 0.001 0.000 0.839 292 D CB -0.739 40.289 40.800 0.381 0.000 0.948 292 D HN 0.206 8.642 8.370 0.110 0.000 0.460 293 A N -1.430 120.940 122.820 -0.749 0.000 1.898 293 A HA -0.205 2.400 4.320 -2.858 0.000 0.216 293 A C 1.648 178.672 177.584 -0.932 0.000 1.181 293 A CA 2.898 54.170 52.037 -1.274 0.000 0.620 293 A CB -0.652 18.076 19.000 -0.453 0.000 0.819 293 A HN -0.630 7.375 8.150 -0.220 0.013 0.442 294 A N -1.907 120.686 122.820 -0.379 0.000 1.930 294 A HA -0.299 3.864 4.320 -0.263 0.000 0.217 294 A C 2.104 179.478 177.584 -0.350 0.000 1.175 294 A CA 2.786 54.712 52.037 -0.185 0.000 0.627 294 A CB -0.905 18.195 19.000 0.166 0.000 0.815 294 A HN -0.621 7.369 8.150 -0.140 0.076 0.443 295 R N -2.344 117.928 120.500 -0.381 0.000 2.119 295 R HA -0.416 3.806 4.340 -0.197 0.000 0.246 295 R C 2.079 177.825 176.300 -0.923 0.000 1.146 295 R CA 3.649 59.515 56.100 -0.390 0.000 0.962 295 R CB -0.161 30.055 30.300 -0.140 0.000 0.863 295 R HN 0.179 8.256 8.270 -0.322 0.000 0.442 296 A N -0.803 121.158 122.820 -1.433 0.000 1.832 296 A HA -0.243 2.187 4.320 -3.151 0.000 0.214 296 A C 1.903 179.062 177.584 -0.707 0.000 1.204 296 A CA 2.644 53.666 52.037 -1.693 0.000 0.606 296 A CB -0.446 18.032 19.000 -0.869 0.000 0.849 296 A HN -0.818 6.606 8.150 -1.190 0.012 0.445 297 I N -1.707 118.549 120.570 -0.523 0.000 2.285 297 I HA -0.614 3.411 4.170 -0.241 0.000 0.253 297 I C 2.115 178.103 176.117 -0.215 0.000 1.104 297 I CA 3.643 64.738 61.300 -0.341 0.000 1.372 297 I CB -0.371 37.346 38.000 -0.472 0.000 1.057 297 I HN -0.722 7.103 8.210 -0.641 0.000 0.431 298 A N -2.313 120.368 122.820 -0.232 0.000 1.872 298 A HA -0.131 4.152 4.320 -0.063 0.000 0.214 298 A C 1.048 178.586 177.584 -0.077 0.000 1.187 298 A CA 2.460 54.429 52.037 -0.114 0.000 0.614 298 A CB -0.431 18.516 19.000 -0.088 0.000 0.826 298 A HN -0.226 7.692 8.150 -0.335 0.032 0.442 299 G N -2.479 106.252 108.800 -0.115 0.000 2.456 299 G HA2 -0.121 3.866 3.960 0.044 0.000 0.213 299 G HA3 -0.121 3.914 3.960 0.124 0.000 0.213 299 G C 1.503 176.402 174.900 -0.003 0.000 1.215 299 G CA 1.123 46.230 45.100 0.011 0.000 0.805 299 G HN -0.462 7.586 8.290 -0.264 0.083 0.537 300 V N -2.890 116.971 119.914 -0.090 0.000 2.511 300 V HA -0.352 3.700 4.120 -0.114 0.000 0.257 300 V C 0.413 176.545 176.094 0.065 0.000 1.088 300 V CA 2.055 64.312 62.300 -0.071 0.000 1.098 300 V CB -0.819 30.917 31.823 -0.145 0.000 0.674 300 V HN -0.290 7.699 8.190 -0.189 0.087 0.470 301 S N 1.059 116.774 115.700 0.024 0.000 2.429 301 S HA -0.311 4.192 4.470 0.055 0.000 0.292 301 S C 0.841 175.490 174.600 0.082 0.000 1.183 301 S CA 1.773 60.000 58.200 0.046 0.000 1.088 301 S CB -0.660 62.547 63.200 0.012 0.000 1.018 301 S HN -0.675 7.569 8.310 -0.030 0.048 0.511 302 G N 7.271 116.133 108.800 0.103 0.000 2.131 302 G HA2 -0.341 3.661 3.960 0.069 0.000 0.223 302 G HA3 -0.341 3.666 3.960 0.078 0.000 0.223 302 G C -1.130 173.859 174.900 0.149 0.000 0.990 302 G CA 0.137 45.295 45.100 0.096 0.000 0.671 302 G HN -0.152 8.200 8.290 0.102 0.000 0.521 303 F N 2.293 122.259 119.950 0.027 0.000 2.444 303 F HA -0.009 4.528 4.527 0.017 0.000 0.331 303 F C -0.939 174.888 175.800 0.045 0.000 1.167 303 F CA -1.304 56.715 58.000 0.033 0.000 1.262 303 F CB 1.724 40.752 39.000 0.046 0.000 1.196 303 F HN -0.665 7.774 8.300 0.295 0.037 0.583 304 G N 3.613 111.780 108.800 -1.056 0.000 3.964 304 G HA2 -0.006 3.882 3.960 -0.383 0.000 0.289 304 G HA3 -0.006 3.604 3.960 -0.583 0.000 0.289 304 G C -1.830 172.503 174.900 -0.944 0.000 1.176 304 G CA -0.688 43.955 45.100 -0.762 0.000 1.553 304 G HN 0.286 7.633 8.290 -1.572 0.000 0.588 305 Y N 2.325 122.193 120.300 -0.720 0.000 2.359 305 Y HA -0.140 4.219 4.550 -0.317 0.000 0.334 305 Y C -0.719 175.059 175.900 -0.203 0.000 1.058 305 Y CA -0.618 57.301 58.100 -0.302 0.000 1.244 305 Y CB 1.042 39.548 38.460 0.076 0.000 1.187 305 Y HN -0.650 7.406 8.280 -0.285 0.053 0.510 306 D N 7.223 127.729 120.400 0.176 0.000 2.697 306 D HA -0.323 4.410 4.640 0.155 0.000 0.235 306 D C -1.299 174.859 176.300 -0.237 0.000 1.167 306 D CA 1.435 55.489 54.000 0.089 0.000 0.656 306 D CB -1.486 39.381 40.800 0.112 0.000 1.025 306 D HN 0.573 8.966 8.370 0.038 0.000 0.419 307 H N -9.410 109.639 119.070 -0.035 0.000 2.655 307 H HA -0.391 4.114 4.556 -0.084 0.000 0.313 307 H C -2.047 173.265 175.328 -0.027 0.000 1.141 307 H CA 1.292 57.311 56.048 -0.048 0.000 1.138 307 H CB -1.921 27.824 29.762 -0.029 0.000 1.446 307 H HN 0.191 8.471 8.280 -0.000 0.000 0.415 308 L N -4.261 116.836 121.223 -0.209 0.000 2.491 308 L HA 0.155 4.425 4.340 -0.117 0.000 0.254 308 L C -1.631 175.190 176.870 -0.081 0.000 1.048 308 L CA -2.162 52.579 54.840 -0.164 0.000 0.855 308 L CB 4.322 46.246 42.059 -0.225 0.000 1.466 308 L HN -0.687 7.345 8.230 -0.168 0.097 0.409 309 I N 0.159 120.703 120.570 -0.042 0.000 2.282 309 I HA 0.234 4.559 4.170 -0.007 -0.159 0.290 309 I C 0.261 176.391 176.117 0.022 0.000 1.090 309 I CA -1.989 59.308 61.300 -0.006 0.000 1.231 309 I CB -0.391 37.610 38.000 0.002 0.000 1.434 309 I HN -0.030 8.154 8.210 -0.044 0.000 0.487 310 L N 9.538 130.803 121.223 0.069 0.000 2.483 310 L HA -0.088 4.281 4.340 0.047 0.000 0.276 310 L C -1.553 175.363 176.870 0.076 0.000 1.213 310 L CA 0.859 55.756 54.840 0.096 0.000 0.843 310 L CB 1.357 43.549 42.059 0.222 0.000 1.107 310 L HN -0.316 7.965 8.230 0.085 0.000 0.487 311 N N 4.205 122.934 118.700 0.049 0.000 2.372 311 N HA 0.236 4.999 4.740 0.038 0.000 0.285 311 N C -2.274 173.253 175.510 0.028 0.000 1.008 311 N CA -0.829 52.241 53.050 0.033 0.000 0.880 311 N CB 3.241 41.736 38.487 0.012 0.000 1.239 311 N HN -0.099 8.303 8.380 0.037 0.000 0.484 312 V N 2.364 122.291 119.914 0.022 0.000 2.971 312 V HA 0.770 5.089 4.120 -0.009 -0.204 0.309 312 V C -1.133 174.945 176.094 -0.026 0.000 1.130 312 V CA -1.710 60.591 62.300 0.002 0.000 0.964 312 V CB 4.224 36.067 31.823 0.034 0.000 1.029 312 V HN 0.267 8.471 8.190 0.023 0.000 0.427 313 E N 1.894 122.066 120.200 -0.047 0.000 2.388 313 E HA 0.161 4.488 4.350 -0.038 0.000 0.282 313 E C -1.720 174.882 176.600 0.004 0.000 1.026 313 E CA -1.498 54.894 56.400 -0.013 0.000 0.820 313 E CB 2.457 32.188 29.700 0.053 0.000 1.226 313 E HN 0.126 8.450 8.360 -0.059 0.000 0.432 314 W N 1.558 122.870 121.300 0.021 0.000 2.443 314 W HA -0.209 4.470 4.660 0.031 0.000 0.335 314 W C 0.739 177.292 176.519 0.058 0.000 1.382 314 W CA 1.584 58.947 57.345 0.029 0.000 1.305 314 W CB -0.291 29.173 29.460 0.007 0.000 1.283 314 W HN 0.497 8.816 8.180 0.232 0.000 0.567 315 A N 4.553 127.561 122.820 0.314 0.000 1.986 315 A HA -0.249 4.244 4.320 0.289 0.000 0.220 315 A C -0.098 177.607 177.584 0.202 0.000 1.171 315 A CA 1.909 54.108 52.037 0.271 0.000 0.640 315 A CB 0.239 19.397 19.000 0.264 0.000 0.811 315 A HN -0.181 8.140 8.150 0.284 0.000 0.451 316 K N -1.381 119.153 120.400 0.224 0.000 2.098 316 K HA 0.312 4.680 4.320 0.080 0.000 0.258 316 K C -2.134 174.522 176.600 0.094 0.000 0.973 316 K CA -3.252 53.105 56.287 0.118 0.000 0.898 316 K CB 0.184 32.727 32.500 0.073 0.000 1.057 316 K HN -0.425 8.004 8.250 0.339 0.025 0.447 317 P HA 0.180 4.624 4.420 0.040 0.000 0.276 317 P C -0.998 176.285 177.300 -0.029 0.000 1.244 317 P CA -0.845 62.266 63.100 0.017 0.000 0.801 317 P CB 0.958 32.662 31.700 0.007 0.000 1.006 318 S N 1.021 116.701 115.700 -0.034 0.000 2.849 318 S HA 0.106 4.506 4.470 -0.116 0.000 0.244 318 S C 0.308 174.875 174.600 -0.055 0.000 1.297 318 S CA -0.468 57.689 58.200 -0.072 0.000 1.241 318 S CB -1.506 61.655 63.200 -0.066 0.000 0.958 318 S HN 0.132 8.437 8.310 -0.009 0.000 0.489 319 T N 1.568 116.094 114.554 -0.046 0.000 2.746 319 T HA -0.186 4.146 4.350 -0.029 0.000 0.267 319 T C 0.517 175.191 174.700 -0.044 0.000 1.039 319 T CA 1.954 64.032 62.100 -0.037 0.000 1.142 319 T CB 0.544 69.394 68.868 -0.030 0.000 0.866 319 T HN -0.464 7.651 8.240 -0.045 0.098 0.444 320 N N 1.115 119.780 118.700 -0.057 0.000 2.399 320 N HA 0.025 4.737 4.740 -0.047 0.000 0.250 320 N C -1.091 174.381 175.510 -0.063 0.000 1.272 320 N CA 0.522 53.536 53.050 -0.059 0.000 0.928 320 N CB 0.454 38.900 38.487 -0.069 0.000 1.158 320 N HN 0.121 8.461 8.380 -0.066 0.000 0.463 321 S N -2.166 113.501 115.700 -0.055 0.000 2.617 321 S HA 0.179 4.613 4.470 -0.060 0.000 0.237 321 S C -0.995 173.575 174.600 -0.051 0.000 1.142 321 S CA -0.485 57.684 58.200 -0.052 0.000 1.167 321 S CB 1.149 64.326 63.200 -0.038 0.000 1.068 321 S HN -0.058 8.223 8.310 -0.049 0.000 0.470 322 G N 1.155 109.918 108.800 -0.062 0.000 2.992 322 G HA2 -0.161 3.759 3.960 -0.065 0.000 0.677 322 G HA3 -0.161 3.771 3.960 -0.046 0.000 0.677 322 G C -2.142 172.729 174.900 -0.049 0.000 1.191 322 G CA -0.753 44.314 45.100 -0.056 0.000 1.178 322 G HN -0.360 7.885 8.290 -0.074 0.000 0.506 323 P HA 0.131 4.527 4.420 -0.041 0.000 0.289 323 P C -0.623 176.657 177.300 -0.034 0.000 1.299 323 P CA -1.054 62.019 63.100 -0.045 0.000 0.766 323 P CB 0.760 32.428 31.700 -0.053 0.000 1.226 324 S N -1.101 114.583 115.700 -0.028 0.000 2.553 324 S HA -0.169 4.290 4.470 -0.019 0.000 0.293 324 S C -0.336 174.252 174.600 -0.019 0.000 1.296 324 S CA 1.238 59.426 58.200 -0.020 0.000 1.046 324 S CB 0.295 63.486 63.200 -0.016 0.000 0.810 324 S HN -0.019 8.274 8.310 -0.028 0.000 0.505 325 S N 2.591 118.282 115.700 -0.015 0.000 2.420 325 S HA 0.084 4.546 4.470 -0.014 0.000 0.313 325 S C -0.407 174.189 174.600 -0.007 0.000 1.079 325 S CA -0.476 57.717 58.200 -0.012 0.000 1.104 325 S CB -0.194 63.000 63.200 -0.011 0.000 0.969 325 S HN 0.246 8.548 8.310 -0.014 0.000 0.471 326 G N 0.000 108.797 108.800 -0.005 0.000 5.446 326 G HA2 0.000 nan 3.960 nan 0.000 0.244 326 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 326 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 326 G HN 0.000 8.286 8.290 -0.006 0.000 0.925