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 2rnm_1_C DATA FIRST_RESID 217 DATA SEQUENCE MKIDAIVGRN SAKDIRTEER ARVQLGNVVT AAALHGGIRI SDQTTNSVET DATA SEQUENCE VVGKGESRVL IGNEYGGKGF WDNHHHHHH 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 217 M HA 0.000 4.479 4.480 -0.002 0.000 0.227 217 M C 0.000 176.299 176.300 -0.002 0.000 1.140 217 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 217 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 218 K N 1.543 121.942 120.400 -0.002 0.000 3.069 218 K HA -0.130 4.189 4.320 -0.002 0.000 0.267 218 K C -2.169 174.430 176.600 -0.002 0.000 1.082 218 K CA 1.072 57.358 56.287 -0.002 0.000 0.782 218 K CB -0.715 31.784 32.500 -0.002 0.000 1.230 218 K HN 0.508 8.757 8.250 -0.002 0.000 0.488 219 I N -1.679 118.889 120.570 -0.002 0.000 2.775 219 I HA 0.023 4.191 4.170 -0.003 0.000 0.295 219 I C -1.829 174.287 176.117 -0.002 0.000 1.287 219 I CA -0.680 60.618 61.300 -0.003 0.000 1.029 219 I CB 1.833 39.831 38.000 -0.003 0.000 1.282 219 I HN -0.714 7.477 8.210 -0.002 0.018 0.426 220 D N 6.138 126.537 120.400 -0.002 0.000 2.379 220 D HA 0.060 4.698 4.640 -0.002 0.000 0.218 220 D C -0.289 176.010 176.300 -0.002 0.000 1.006 220 D CA 0.052 54.051 54.000 -0.002 0.000 0.893 220 D CB 0.676 41.475 40.800 -0.002 0.000 1.019 220 D HN -0.102 8.266 8.370 -0.002 0.000 0.503 221 A N -0.098 122.720 122.820 -0.003 0.000 2.547 221 A HA 0.072 4.390 4.320 -0.002 0.000 0.233 221 A C -0.265 177.318 177.584 -0.003 0.000 1.067 221 A CA 0.905 52.941 52.037 -0.003 0.000 0.763 221 A CB 0.112 19.110 19.000 -0.003 0.000 1.007 221 A HN 0.003 8.152 8.150 -0.003 0.000 0.506 222 I N -2.980 117.588 120.570 -0.003 0.000 3.597 222 I HA 0.236 4.404 4.170 -0.004 0.000 0.323 222 I C -1.300 174.815 176.117 -0.004 0.000 1.535 222 I CA 0.042 61.340 61.300 -0.003 0.000 1.028 222 I CB 0.670 38.668 38.000 -0.003 0.000 1.354 222 I HN -0.084 8.124 8.210 -0.003 0.000 0.544 223 V N 1.589 121.501 119.914 -0.004 0.000 2.789 223 V HA 0.139 4.256 4.120 -0.005 0.000 0.300 223 V C -1.317 174.774 176.094 -0.004 0.000 1.184 223 V CA -0.403 61.894 62.300 -0.004 0.000 0.930 223 V CB 1.836 33.658 31.823 -0.003 0.000 1.041 223 V HN -0.687 7.501 8.190 -0.004 0.000 0.430 224 G N 10.244 119.041 108.800 -0.005 0.000 3.144 224 G HA2 -0.304 3.820 3.960 -0.007 0.000 0.247 224 G HA3 -0.304 3.653 3.960 -0.004 0.000 0.247 224 G C -2.168 172.728 174.900 -0.007 0.000 0.899 224 G CA 0.388 45.485 45.100 -0.006 0.000 0.822 224 G HN 0.528 8.815 8.290 -0.006 0.000 0.362 225 R N 0.170 120.665 120.500 -0.009 0.000 3.170 225 R HA 0.076 4.410 4.340 -0.010 0.000 0.257 225 R C -1.926 174.366 176.300 -0.013 0.000 1.139 225 R CA -1.020 55.074 56.100 -0.010 0.000 1.158 225 R CB 1.521 31.817 30.300 -0.008 0.000 1.269 225 R HN -0.287 7.976 8.270 -0.011 0.000 0.459 226 N N 4.727 123.417 118.700 -0.016 0.000 2.411 226 N HA 0.594 5.554 4.740 -0.021 -0.233 0.259 226 N C -0.505 174.995 175.510 -0.016 0.000 1.103 226 N CA -0.092 52.946 53.050 -0.020 0.000 0.954 226 N CB 0.766 39.237 38.487 -0.028 0.000 1.085 226 N HN 0.127 8.498 8.380 -0.016 0.000 0.485 227 S N 4.490 120.182 115.700 -0.014 0.000 2.548 227 S HA 0.348 4.812 4.470 -0.010 0.000 0.286 227 S C -1.839 172.755 174.600 -0.009 0.000 1.098 227 S CA -1.107 57.087 58.200 -0.010 0.000 0.930 227 S CB 3.321 66.516 63.200 -0.008 0.000 1.070 227 S HN 0.297 8.598 8.310 -0.015 0.000 0.480 228 A N 2.472 125.288 122.820 -0.006 0.000 2.356 228 A HA 0.419 4.900 4.320 -0.004 -0.164 0.310 228 A C -0.585 176.998 177.584 -0.001 0.000 1.075 228 A CA -1.480 50.555 52.037 -0.004 0.000 0.746 228 A CB 2.357 21.356 19.000 -0.002 0.000 1.221 228 A HN 0.378 8.525 8.150 -0.006 0.000 0.443 229 K N 0.603 121.003 120.400 -0.000 0.000 2.211 229 K HA 0.010 4.330 4.320 0.000 0.000 0.201 229 K C -0.291 176.311 176.600 0.002 0.000 1.052 229 K CA 1.149 57.436 56.287 0.001 0.000 0.973 229 K CB 1.084 33.584 32.500 0.000 0.000 0.766 229 K HN 0.645 8.895 8.250 -0.001 0.000 0.466 230 D N -3.014 117.388 120.400 0.004 0.000 2.787 230 D HA 0.178 4.822 4.640 0.006 0.000 0.215 230 D C -2.226 174.080 176.300 0.009 0.000 1.246 230 D CA 0.216 54.220 54.000 0.006 0.000 0.798 230 D CB 3.811 44.614 40.800 0.006 0.000 1.649 230 D HN -0.576 7.796 8.370 0.004 0.000 0.507 231 I N 1.930 122.507 120.570 0.012 0.000 2.512 231 I HA 0.182 4.476 4.170 0.017 -0.113 0.287 231 I C -1.784 174.344 176.117 0.018 0.000 1.069 231 I CA -0.968 60.342 61.300 0.016 0.000 1.056 231 I CB 2.723 40.734 38.000 0.018 0.000 1.229 231 I HN 0.234 8.450 8.210 0.011 0.000 0.429 232 R N 8.333 128.845 120.500 0.020 0.000 2.387 232 R HA 0.425 4.776 4.340 0.018 0.000 0.314 232 R C -1.605 174.710 176.300 0.025 0.000 0.958 232 R CA -1.069 55.043 56.100 0.020 0.000 0.846 232 R CB 2.398 32.708 30.300 0.016 0.000 1.147 232 R HN 0.918 9.090 8.270 0.021 0.110 0.447 233 T N 2.367 116.936 114.554 0.025 0.000 2.921 233 T HA 0.281 4.650 4.350 0.031 0.000 0.297 233 T C -1.314 173.400 174.700 0.024 0.000 1.013 233 T CA -1.430 60.687 62.100 0.029 0.000 0.990 233 T CB 1.555 70.444 68.868 0.036 0.000 1.023 233 T HN 0.123 8.376 8.240 0.022 0.000 0.447 234 E N 5.148 125.361 120.200 0.023 0.000 2.449 234 E HA 0.261 4.622 4.350 0.018 0.000 0.278 234 E C -2.209 174.402 176.600 0.018 0.000 0.992 234 E CA -1.160 55.251 56.400 0.018 0.000 0.807 234 E CB 2.496 32.205 29.700 0.015 0.000 1.350 234 E HN -0.237 8.138 8.360 0.024 0.000 0.462 235 E N -1.759 118.450 120.200 0.015 0.000 2.442 235 E HA -0.343 4.014 4.350 0.012 0.000 0.177 235 E C -1.145 175.464 176.600 0.015 0.000 1.505 235 E CA 0.542 56.950 56.400 0.014 0.000 0.662 235 E CB -0.863 28.844 29.700 0.012 0.000 1.117 235 E HN 0.540 8.908 8.360 0.014 0.000 0.375 236 R N -5.488 115.021 120.500 0.016 0.000 3.405 236 R HA -0.422 3.929 4.340 0.018 0.000 0.258 236 R C -1.971 174.343 176.300 0.022 0.000 1.030 236 R CA 0.464 56.574 56.100 0.017 0.000 0.691 236 R CB -1.890 28.418 30.300 0.014 0.000 1.093 236 R HN 0.314 8.593 8.270 0.015 0.000 0.448 237 A N -3.802 119.033 122.820 0.026 0.000 2.279 237 A HA 0.280 4.688 4.320 0.035 -0.067 0.303 237 A C -0.110 177.500 177.584 0.043 0.000 1.108 237 A CA -1.011 51.047 52.037 0.035 0.000 0.830 237 A CB 1.850 20.872 19.000 0.035 0.000 1.106 237 A HN -0.312 7.840 8.150 0.024 0.012 0.493 238 R N -0.204 120.332 120.500 0.060 0.000 2.686 238 R HA 0.407 4.780 4.340 0.055 0.000 0.283 238 R C -2.637 173.716 176.300 0.089 0.000 0.978 238 R CA -1.044 55.097 56.100 0.070 0.000 0.897 238 R CB 2.993 33.340 30.300 0.077 0.000 1.192 238 R HN 0.383 8.694 8.270 0.067 0.000 0.457 239 V N 3.035 122.993 119.914 0.073 0.000 2.525 239 V HA 0.324 4.647 4.120 0.093 -0.148 0.299 239 V C -1.663 174.464 176.094 0.055 0.000 1.034 239 V CA -1.630 60.712 62.300 0.070 0.000 0.863 239 V CB 2.425 34.277 31.823 0.049 0.000 0.999 239 V HN 0.310 8.536 8.190 0.060 0.000 0.423 240 Q N 9.478 129.310 119.800 0.052 0.000 2.330 240 Q HA 0.445 4.800 4.340 0.024 0.000 0.269 240 Q C -2.380 173.611 176.000 -0.015 0.000 1.022 240 Q CA -1.601 54.217 55.803 0.024 0.000 0.796 240 Q CB 3.320 32.081 28.738 0.037 0.000 1.271 240 Q HN 1.023 9.227 8.270 0.067 0.106 0.450 241 L N 4.752 125.966 121.223 -0.015 0.000 2.319 241 L HA 0.603 5.034 4.340 -0.047 -0.120 0.281 241 L C 0.304 177.156 176.870 -0.031 0.000 1.005 241 L CA -1.229 53.593 54.840 -0.029 0.000 0.828 241 L CB -0.821 41.227 42.059 -0.017 0.000 1.227 241 L HN 0.427 8.655 8.230 -0.004 0.000 0.415 242 G N 4.000 112.772 108.800 -0.047 0.000 2.356 242 G HA2 -0.167 3.774 3.960 -0.031 0.000 0.300 242 G HA3 -0.167 3.776 3.960 -0.028 0.000 0.300 242 G C -2.807 172.063 174.900 -0.049 0.000 1.331 242 G CA -0.160 44.917 45.100 -0.038 0.000 0.905 242 G HN 0.511 8.665 8.290 -0.066 0.097 0.587 243 N N -0.209 118.472 118.700 -0.031 0.000 2.444 243 N HA 0.315 5.247 4.740 -0.037 -0.214 0.271 243 N C -0.062 175.437 175.510 -0.017 0.000 1.069 243 N CA -0.826 52.210 53.050 -0.024 0.000 0.965 243 N CB 1.072 39.557 38.487 -0.004 0.000 1.092 243 N HN 0.038 8.405 8.380 -0.023 0.000 0.476 244 V N 3.891 123.794 119.914 -0.019 0.000 2.432 244 V HA 0.170 4.289 4.120 -0.001 0.000 0.275 244 V C -1.139 174.985 176.094 0.050 0.000 1.043 244 V CA -0.439 61.861 62.300 -0.000 0.000 0.925 244 V CB 0.482 32.286 31.823 -0.031 0.000 0.985 244 V HN 0.521 8.690 8.190 -0.034 0.000 0.466 245 V N 8.453 128.392 119.914 0.040 0.000 2.376 245 V HA 0.236 4.411 4.120 0.092 0.000 0.287 245 V C 0.042 176.164 176.094 0.047 0.000 1.015 245 V CA -1.401 60.924 62.300 0.042 0.000 0.834 245 V CB 1.466 33.276 31.823 -0.021 0.000 1.001 245 V HN 0.414 8.619 8.190 0.025 0.000 0.428 246 T N 4.319 118.927 114.554 0.090 0.000 2.748 246 T HA 0.005 4.395 4.350 0.068 0.000 0.304 246 T C 0.134 174.861 174.700 0.045 0.000 1.041 246 T CA -0.738 61.410 62.100 0.080 0.000 1.033 246 T CB 0.959 69.896 68.868 0.115 0.000 0.995 246 T HN 0.198 8.528 8.240 0.150 0.000 0.536 247 A N 0.979 123.823 122.820 0.039 0.000 1.933 247 A HA -0.229 4.096 4.320 0.009 0.000 0.218 247 A C 1.392 178.987 177.584 0.019 0.000 1.175 247 A CA 2.081 54.130 52.037 0.021 0.000 0.628 247 A CB -0.489 18.523 19.000 0.020 0.000 0.814 247 A HN 0.203 8.380 8.150 0.046 0.000 0.444 248 A N -2.400 120.446 122.820 0.044 0.000 1.930 248 A HA -0.137 4.205 4.320 0.037 0.000 0.217 248 A C 0.219 177.831 177.584 0.047 0.000 1.175 248 A CA 0.472 52.542 52.037 0.054 0.000 0.627 248 A CB -0.413 18.638 19.000 0.085 0.000 0.815 248 A HN 0.052 8.226 8.150 0.057 0.010 0.443 249 A N -1.599 121.245 122.820 0.041 0.000 2.524 249 A HA -0.210 4.057 4.320 -0.087 0.000 0.271 249 A C -0.823 176.669 177.584 -0.153 0.000 1.097 249 A CA 1.017 52.987 52.037 -0.113 0.000 0.791 249 A CB -0.565 18.297 19.000 -0.229 0.000 1.028 249 A HN -0.540 7.550 8.150 0.074 0.104 0.518 250 L N 2.263 123.409 121.223 -0.128 0.000 2.598 250 L HA 0.072 4.336 4.340 -0.127 0.000 0.205 250 L C 0.084 176.888 176.870 -0.109 0.000 1.054 250 L CA -0.092 54.677 54.840 -0.118 0.000 0.934 250 L CB 0.733 42.732 42.059 -0.099 0.000 1.704 250 L HN -0.265 7.918 8.230 -0.078 0.000 0.491 251 H N 1.059 120.083 119.070 -0.077 0.000 3.125 251 H HA -0.126 4.412 4.556 -0.030 0.000 0.310 251 H C -0.146 175.138 175.328 -0.073 0.000 0.980 251 H CA 1.049 57.072 56.048 -0.042 0.000 1.422 251 H CB 0.701 30.472 29.762 0.015 0.000 1.432 251 H HN -0.060 8.260 8.280 0.066 0.000 0.577 252 G N 3.709 112.576 108.800 0.110 0.000 2.194 252 G HA2 -0.089 3.916 3.960 0.074 0.000 0.178 252 G HA3 -0.089 3.863 3.960 -0.013 0.000 0.178 252 G C -0.127 174.784 174.900 0.019 0.000 2.173 252 G CA -0.817 44.309 45.100 0.044 0.000 1.042 252 G HN 0.012 8.380 8.290 0.131 0.000 0.588 253 G N 1.054 109.877 108.800 0.038 0.000 2.522 253 G HA2 0.049 4.014 3.960 0.008 0.000 0.223 253 G HA3 0.049 4.025 3.960 0.027 0.000 0.223 253 G C -0.621 174.284 174.900 0.007 0.000 1.565 253 G CA -0.713 44.398 45.100 0.019 0.000 1.053 253 G HN -0.176 8.152 8.290 0.063 0.000 0.547 254 I N -0.904 119.670 120.570 0.007 0.000 2.465 254 I HA 0.275 4.446 4.170 0.001 0.000 0.291 254 I C -1.158 174.963 176.117 0.007 0.000 1.014 254 I CA -0.135 61.167 61.300 0.003 0.000 1.093 254 I CB 0.855 38.854 38.000 -0.001 0.000 1.267 254 I HN -0.086 8.130 8.210 0.010 0.000 0.431 255 R N 6.668 127.172 120.500 0.006 0.000 2.835 255 R HA 0.395 4.738 4.340 0.006 0.000 0.271 255 R C -1.887 174.417 176.300 0.006 0.000 1.013 255 R CA -0.842 55.262 56.100 0.007 0.000 0.876 255 R CB 1.995 32.302 30.300 0.011 0.000 1.348 255 R HN 0.366 8.639 8.270 0.005 0.000 0.453 256 I N 0.300 120.873 120.570 0.006 0.000 2.680 256 I HA 0.472 4.645 4.170 0.005 0.000 0.291 256 I C -2.075 174.045 176.117 0.005 0.000 1.244 256 I CA 0.076 61.379 61.300 0.005 0.000 1.042 256 I CB 2.189 40.191 38.000 0.003 0.000 1.277 256 I HN 0.381 8.594 8.210 0.006 0.000 0.423 257 S N 4.452 120.155 115.700 0.005 0.000 2.669 257 S HA 0.182 4.654 4.470 0.003 0.000 0.266 257 S C -1.249 173.353 174.600 0.004 0.000 1.149 257 S CA -0.598 57.605 58.200 0.004 0.000 0.842 257 S CB 0.927 64.130 63.200 0.006 0.000 1.160 257 S HN -0.029 8.284 8.310 0.005 0.000 0.487 258 D N 0.273 120.675 120.400 0.003 0.000 2.325 258 D HA 0.084 4.724 4.640 0.001 0.000 0.237 258 D C -1.019 175.283 176.300 0.003 0.000 1.328 258 D CA 0.567 54.568 54.000 0.001 0.000 0.918 258 D CB 0.394 41.194 40.800 0.000 0.000 1.156 258 D HN -0.006 8.365 8.370 0.003 0.000 0.485 259 Q N -2.676 117.124 119.800 0.001 0.000 2.848 259 Q HA 0.064 4.405 4.340 0.002 0.000 0.288 259 Q C -1.706 174.292 176.000 -0.003 0.000 0.907 259 Q CA -0.681 55.122 55.803 0.001 0.000 0.792 259 Q CB 2.967 31.707 28.738 0.003 0.000 1.534 259 Q HN -0.030 8.240 8.270 -0.001 0.000 0.419 260 T N 1.810 116.361 114.554 -0.005 0.000 2.870 260 T HA -0.045 4.300 4.350 -0.010 0.000 0.300 260 T C -0.202 174.492 174.700 -0.011 0.000 0.989 260 T CA 0.366 62.460 62.100 -0.010 0.000 1.139 260 T CB 0.236 69.096 68.868 -0.013 0.000 0.920 260 T HN 0.202 8.440 8.240 -0.003 0.000 0.537 261 T N 8.735 123.282 114.554 -0.012 0.000 2.829 261 T HA 0.202 4.617 4.350 -0.012 -0.072 0.282 261 T C -1.102 173.588 174.700 -0.016 0.000 0.990 261 T CA -0.991 61.101 62.100 -0.012 0.000 1.028 261 T CB 0.971 69.833 68.868 -0.010 0.000 0.951 261 T HN 0.083 8.316 8.240 -0.011 0.000 0.460 262 N N 5.275 123.964 118.700 -0.018 0.000 2.354 262 N HA 0.221 4.949 4.740 -0.020 0.000 0.287 262 N C -1.738 173.761 175.510 -0.018 0.000 1.016 262 N CA -0.225 52.812 53.050 -0.021 0.000 0.871 262 N CB 3.381 41.850 38.487 -0.028 0.000 1.299 262 N HN -0.125 8.245 8.380 -0.017 0.000 0.482 263 S N 2.246 117.937 115.700 -0.015 0.000 2.677 263 S HA 0.707 5.403 4.470 -0.012 -0.233 0.283 263 S C -1.521 173.073 174.600 -0.010 0.000 1.159 263 S CA -1.045 57.148 58.200 -0.012 0.000 1.001 263 S CB 2.557 65.751 63.200 -0.010 0.000 1.032 263 S HN 0.287 8.587 8.310 -0.016 0.000 0.487 264 V N 4.755 124.664 119.914 -0.009 0.000 2.513 264 V HA 0.338 4.454 4.120 -0.006 0.000 0.299 264 V C -0.899 175.193 176.094 -0.003 0.000 1.035 264 V CA -2.557 59.740 62.300 -0.005 0.000 0.889 264 V CB 2.871 34.691 31.823 -0.004 0.000 0.988 264 V HN 0.469 8.654 8.190 -0.009 0.000 0.440 265 E N 8.380 128.579 120.200 -0.001 0.000 2.012 265 E HA 0.016 4.366 4.350 -0.001 0.000 0.192 265 E C -1.257 175.345 176.600 0.002 0.000 0.977 265 E CA 2.206 58.606 56.400 -0.000 0.000 0.832 265 E CB 0.276 29.976 29.700 -0.001 0.000 0.790 265 E HN 0.555 8.914 8.360 -0.002 0.000 0.466 266 T N -1.653 112.904 114.554 0.004 0.000 2.881 266 T HA 0.282 4.819 4.350 0.007 -0.183 0.290 266 T C -1.014 173.691 174.700 0.009 0.000 1.000 266 T CA -0.808 61.295 62.100 0.006 0.000 0.978 266 T CB 1.966 70.837 68.868 0.005 0.000 0.997 266 T HN -0.540 7.702 8.240 0.003 0.000 0.443 267 V N 8.067 127.988 119.914 0.013 0.000 2.448 267 V HA 0.277 4.408 4.120 0.018 0.000 0.295 267 V C -1.690 174.416 176.094 0.020 0.000 1.025 267 V CA -1.071 61.240 62.300 0.018 0.000 0.859 267 V CB 2.197 34.034 31.823 0.024 0.000 0.988 267 V HN 0.601 8.798 8.190 0.012 0.000 0.431 268 V N 7.035 126.961 119.914 0.021 0.000 2.357 268 V HA 0.181 4.312 4.120 0.019 0.000 0.284 268 V C -0.646 175.463 176.094 0.024 0.000 1.018 268 V CA -0.923 61.389 62.300 0.020 0.000 0.841 268 V CB 1.037 32.869 31.823 0.014 0.000 0.991 268 V HN 0.461 8.663 8.190 0.020 0.000 0.437 269 G N 7.213 116.029 108.800 0.027 0.000 2.470 269 G HA2 0.381 4.360 3.960 0.032 0.000 0.320 269 G HA3 0.381 4.363 3.960 0.037 0.000 0.320 269 G C -2.393 172.521 174.900 0.023 0.000 1.245 269 G CA -1.062 44.056 45.100 0.030 0.000 0.935 269 G HN 0.269 8.574 8.290 0.025 0.000 0.476 270 K N 3.678 124.090 120.400 0.020 0.000 2.426 270 K HA 0.189 4.518 4.320 0.016 0.000 0.251 270 K C -0.667 175.941 176.600 0.014 0.000 0.941 270 K CA -0.882 55.414 56.287 0.015 0.000 0.808 270 K CB 3.223 35.730 32.500 0.012 0.000 1.265 270 K HN -0.295 7.967 8.250 0.021 0.000 0.432 271 G N 1.142 109.949 108.800 0.012 0.000 2.330 271 G HA2 -0.357 3.689 3.960 0.010 0.000 0.239 271 G HA3 -0.357 3.608 3.960 0.009 0.000 0.239 271 G C 0.004 174.911 174.900 0.011 0.000 0.818 271 G CA 0.504 45.610 45.100 0.010 0.000 1.189 271 G HN 0.297 8.848 8.290 0.012 -0.254 0.337 272 E N -0.755 119.453 120.200 0.013 0.000 2.222 272 E HA -0.632 3.995 4.350 0.017 -0.267 0.189 272 E C -1.162 175.447 176.600 0.015 0.000 1.415 272 E CA 1.100 57.508 56.400 0.013 0.000 0.689 272 E CB -1.636 28.068 29.700 0.006 0.000 1.107 272 E HN 0.152 8.425 8.360 0.013 0.095 0.350 273 S N -0.937 114.779 115.700 0.027 0.000 2.586 273 S HA 0.045 4.533 4.470 0.029 0.000 0.274 273 S C -1.014 173.625 174.600 0.064 0.000 1.281 273 S CA 0.402 58.625 58.200 0.039 0.000 1.035 273 S CB 1.370 64.595 63.200 0.042 0.000 0.962 273 S HN -0.534 7.792 8.310 0.027 0.000 0.512 274 R N 4.213 124.768 120.500 0.092 0.000 2.437 274 R HA 0.663 5.284 4.340 0.162 -0.184 0.310 274 R C -0.727 175.740 176.300 0.278 0.000 0.955 274 R CA -1.198 55.011 56.100 0.182 0.000 0.851 274 R CB 2.259 32.645 30.300 0.145 0.000 1.161 274 R HN 0.242 8.558 8.270 0.077 0.000 0.446 275 V N 5.143 125.200 119.914 0.238 0.000 2.409 275 V HA 0.196 4.424 4.120 0.180 0.000 0.291 275 V C -2.429 173.731 176.094 0.110 0.000 1.020 275 V CA -0.736 61.665 62.300 0.168 0.000 0.848 275 V CB 2.352 34.229 31.823 0.090 0.000 0.990 275 V HN 0.611 8.924 8.190 0.205 0.000 0.430 276 L N 7.833 129.053 121.223 -0.005 0.000 2.372 276 L HA 0.789 5.273 4.340 -0.157 -0.237 0.273 276 L C -0.860 175.906 176.870 -0.173 0.000 0.989 276 L CA -1.373 53.333 54.840 -0.223 0.000 0.841 276 L CB 1.961 43.553 42.059 -0.779 0.000 1.225 276 L HN 0.435 8.688 8.230 0.038 0.000 0.414 277 I N 5.061 125.560 120.570 -0.119 0.000 2.371 277 I HA 0.182 4.301 4.170 -0.084 0.000 0.282 277 I C -1.474 174.588 176.117 -0.091 0.000 1.031 277 I CA -1.680 59.569 61.300 -0.085 0.000 1.180 277 I CB -1.283 36.690 38.000 -0.045 0.000 1.336 277 I HN 0.419 8.567 8.210 -0.103 0.000 0.467 278 G N 6.402 115.142 108.800 -0.100 0.000 2.369 278 G HA2 -0.118 3.901 3.960 -0.058 0.000 0.295 278 G HA3 -0.118 3.942 3.960 -0.078 -0.147 0.295 278 G C -2.139 172.704 174.900 -0.095 0.000 1.298 278 G CA -0.527 44.523 45.100 -0.082 0.000 0.940 278 G HN -0.013 8.214 8.290 -0.106 0.000 0.536 279 N N -0.524 118.138 118.700 -0.063 0.000 2.495 279 N HA 0.120 4.821 4.740 -0.066 0.000 0.280 279 N C -1.403 174.079 175.510 -0.046 0.000 1.168 279 N CA -0.499 52.522 53.050 -0.049 0.000 0.978 279 N CB 1.465 39.946 38.487 -0.010 0.000 1.191 279 N HN 0.076 8.429 8.380 -0.044 0.000 0.497 280 E N -0.984 119.195 120.200 -0.035 0.000 2.248 280 E HA 0.333 4.822 4.350 0.005 -0.136 0.267 280 E C -2.182 174.455 176.600 0.062 0.000 0.877 280 E CA -1.261 55.136 56.400 -0.005 0.000 0.759 280 E CB 2.641 32.305 29.700 -0.060 0.000 1.182 280 E HN 0.071 8.408 8.360 -0.039 0.000 0.418 281 Y N 4.270 124.568 120.300 -0.003 0.000 2.350 281 Y HA 0.190 4.752 4.550 0.019 0.000 0.338 281 Y C -1.639 174.277 175.900 0.026 0.000 0.961 281 Y CA -0.851 57.257 58.100 0.014 0.000 1.100 281 Y CB 2.430 40.897 38.460 0.011 0.000 1.179 281 Y HN 0.849 9.130 8.280 0.184 0.109 0.454 282 G N 5.025 113.907 108.800 0.137 0.000 2.386 282 G HA2 -0.079 4.044 3.960 0.271 0.000 0.302 282 G HA3 -0.079 3.967 3.960 0.143 0.000 0.302 282 G C -1.819 173.108 174.900 0.045 0.000 1.629 282 G CA 0.117 45.313 45.100 0.161 0.000 0.917 282 G HN -0.046 8.133 8.290 -0.186 0.000 0.676 283 G N -1.378 107.460 108.800 0.063 0.000 2.408 283 G HA2 -0.128 3.828 3.960 -0.008 0.000 0.213 283 G HA3 -0.128 3.857 3.960 0.042 0.000 0.213 283 G C 0.251 175.155 174.900 0.007 0.000 1.177 283 G CA 0.346 45.460 45.100 0.024 0.000 0.802 283 G HN 0.300 8.651 8.290 0.103 0.000 0.533 284 K N 3.770 124.181 120.400 0.019 0.000 2.320 284 K HA -0.225 4.083 4.320 -0.020 0.000 0.273 284 K C 1.054 177.627 176.600 -0.046 0.000 1.146 284 K CA 0.519 56.800 56.287 -0.011 0.000 1.144 284 K CB -0.832 31.669 32.500 0.002 0.000 0.878 284 K HN -0.186 8.088 8.250 0.040 0.000 0.458 285 G N 3.842 112.593 108.800 -0.081 0.000 2.581 285 G HA2 -0.323 3.590 3.960 -0.077 0.000 0.291 285 G HA3 -0.323 3.448 3.960 -0.315 0.000 0.291 285 G C -1.286 173.588 174.900 -0.044 0.000 1.277 285 G CA 0.247 45.255 45.100 -0.153 0.000 0.959 285 G HN -0.006 8.234 8.290 -0.083 0.000 0.554 286 F N -6.098 113.908 119.950 0.094 0.000 2.640 286 F HA 0.419 4.979 4.527 0.055 0.000 0.285 286 F C -0.334 175.607 175.800 0.235 0.000 1.031 286 F CA -0.265 57.799 58.000 0.108 0.000 1.240 286 F CB 1.146 40.195 39.000 0.082 0.000 1.011 286 F HN -0.124 7.499 8.300 -1.128 0.000 0.656 287 W N -0.083 121.117 121.300 -0.166 0.000 4.522 287 W HA -0.034 4.635 4.660 0.016 0.000 0.156 287 W C -1.922 174.524 176.519 -0.123 0.000 0.933 287 W CA 1.535 58.879 57.345 -0.001 0.000 1.627 287 W CB 1.318 30.912 29.460 0.224 0.000 0.520 287 W HN -0.597 7.175 8.180 -0.680 0.000 1.025 288 D N -0.122 120.087 120.400 -0.318 0.000 2.549 288 D HA 0.065 4.538 4.640 -0.277 0.000 0.251 288 D C -1.034 175.066 176.300 -0.333 0.000 1.153 288 D CA -0.998 52.794 54.000 -0.346 0.000 0.861 288 D CB 1.518 42.099 40.800 -0.364 0.000 1.207 288 D HN -0.515 7.562 8.370 -0.490 0.000 0.543 289 N N 3.176 121.752 118.700 -0.206 0.000 2.454 289 N HA -0.205 4.429 4.740 -0.177 0.000 0.285 289 N C -1.069 174.433 175.510 -0.013 0.000 1.233 289 N CA 0.613 53.590 53.050 -0.121 0.000 1.036 289 N CB -0.508 37.939 38.487 -0.066 0.000 1.423 289 N HN 0.387 8.668 8.380 -0.166 0.000 0.495 290 H N 3.148 122.200 119.070 -0.030 0.000 2.074 290 H HA 0.161 4.727 4.556 0.017 0.000 0.198 290 H C -0.485 174.914 175.328 0.119 0.000 0.938 290 H CA 0.709 56.790 56.048 0.055 0.000 1.125 290 H CB 1.454 31.271 29.762 0.092 0.000 1.195 290 H HN 0.205 8.536 8.280 0.086 0.000 0.430 291 H N -1.407 117.895 119.070 0.387 0.000 2.649 291 H HA 0.184 4.916 4.556 0.293 0.000 0.337 291 H C -0.244 175.318 175.328 0.391 0.000 1.282 291 H CA -0.113 56.134 56.048 0.331 0.000 1.333 291 H CB 1.876 31.792 29.762 0.257 0.000 1.787 291 H HN 0.161 8.771 8.280 0.549 0.000 0.632 292 H N -1.129 118.132 119.070 0.318 0.000 4.512 292 H HA -0.236 4.473 4.556 0.254 0.000 0.252 292 H C -1.184 174.331 175.328 0.312 0.000 0.544 292 H CA 0.573 56.793 56.048 0.286 0.000 0.682 292 H CB 0.425 30.379 29.762 0.320 0.000 0.983 292 H HN 0.298 8.834 8.280 0.428 0.000 0.303 293 H N -1.511 117.509 119.070 -0.083 0.000 2.888 293 H HA 0.102 4.679 4.556 0.034 0.000 0.267 293 H C -1.188 174.087 175.328 -0.088 0.000 1.482 293 H CA -0.614 55.419 56.048 -0.024 0.000 1.165 293 H CB 1.811 31.570 29.762 -0.005 0.000 1.866 293 H HN 0.067 8.136 8.280 -0.352 0.000 0.599 294 H N -0.340 118.655 119.070 -0.125 0.000 2.639 294 H HA 0.083 4.425 4.556 -0.357 0.000 0.373 294 H C 0.884 176.195 175.328 -0.029 0.000 1.372 294 H CA 0.800 56.730 56.048 -0.196 0.000 1.448 294 H CB 0.677 30.332 29.762 -0.179 0.000 1.544 294 H HN 0.062 8.302 8.280 -0.067 0.000 0.615 295 H N 0.000 119.162 119.070 0.154 0.000 2.539 295 H HA 0.000 4.582 4.556 0.043 0.000 0.296 295 H CA 0.000 56.098 56.048 0.083 0.000 1.023 295 H CB 0.000 29.801 29.762 0.065 0.000 1.292 295 H HN 0.000 8.180 8.280 -0.166 0.000 0.496