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_E 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 4.481 4.480 0.002 0.000 0.227 217 M C 0.000 176.301 176.300 0.002 0.000 1.140 217 M CA 0.000 55.301 55.300 0.002 0.000 0.988 217 M CB 0.000 32.602 32.600 0.002 0.000 1.302 218 K N 3.175 123.576 120.400 0.002 0.000 2.556 218 K HA 0.591 4.912 4.320 0.001 0.000 0.322 218 K C -2.338 174.263 176.600 0.001 0.000 1.420 218 K CA -0.433 55.855 56.287 0.001 0.000 1.044 218 K CB 0.858 33.359 32.500 0.001 0.000 1.427 218 K HN 0.714 8.965 8.250 0.002 0.000 0.509 219 I N 0.936 121.507 120.570 0.001 0.000 2.827 219 I HA 0.389 4.559 4.170 0.001 0.000 0.298 219 I C -1.905 174.213 176.117 0.001 0.000 1.235 219 I CA -0.758 60.542 61.300 0.001 0.000 1.021 219 I CB 3.046 41.047 38.000 0.001 0.000 1.259 219 I HN 0.330 8.541 8.210 0.001 0.000 0.427 220 D N 4.308 124.709 120.400 0.000 0.000 2.419 220 D HA 0.647 5.287 4.640 0.000 0.000 0.219 220 D C -1.849 174.451 176.300 -0.000 0.000 1.349 220 D CA 0.195 54.195 54.000 0.000 0.000 0.964 220 D CB 1.997 42.797 40.800 0.000 0.000 1.463 220 D HN 0.631 9.001 8.370 0.000 0.000 0.573 221 A N 5.011 127.831 122.820 -0.000 0.000 2.549 221 A HA 0.082 4.402 4.320 -0.001 0.000 0.306 221 A C -1.561 176.022 177.584 -0.001 0.000 1.053 221 A CA 0.412 52.449 52.037 -0.001 0.000 0.892 221 A CB 1.647 20.646 19.000 -0.001 0.000 1.329 221 A HN 0.030 8.180 8.150 -0.000 0.000 0.388 222 I N 3.627 124.196 120.570 -0.001 0.000 2.742 222 I HA -0.045 4.124 4.170 -0.002 0.000 0.287 222 I C -0.965 175.151 176.117 -0.002 0.000 1.186 222 I CA 0.425 61.724 61.300 -0.002 0.000 1.417 222 I CB 0.524 38.523 38.000 -0.002 0.000 1.377 222 I HN 0.011 8.220 8.210 -0.001 0.000 0.556 223 V N 6.205 126.118 119.914 -0.003 0.000 2.697 223 V HA 0.294 4.412 4.120 -0.004 0.000 0.300 223 V C -0.582 175.509 176.094 -0.004 0.000 1.115 223 V CA -1.247 61.051 62.300 -0.004 0.000 0.912 223 V CB 2.011 33.832 31.823 -0.003 0.000 1.024 223 V HN -0.303 7.886 8.190 -0.003 0.000 0.431 224 G N 3.832 112.628 108.800 -0.005 0.000 2.820 224 G HA2 -0.061 3.895 3.960 -0.006 0.000 0.158 224 G HA3 -0.061 3.895 3.960 -0.007 0.000 0.158 224 G C -0.552 174.343 174.900 -0.008 0.000 1.715 224 G CA -0.327 44.769 45.100 -0.007 0.000 1.057 224 G HN 0.112 8.398 8.290 -0.005 0.000 0.525 225 R N -2.739 117.755 120.500 -0.010 0.000 3.868 225 R HA -0.505 3.827 4.340 -0.014 0.000 0.476 225 R C -1.244 175.048 176.300 -0.013 0.000 0.241 225 R CA 0.826 56.919 56.100 -0.012 0.000 1.496 225 R CB -0.917 29.377 30.300 -0.010 0.000 1.052 225 R HN -0.326 7.938 8.270 -0.010 0.000 0.541 226 N N 0.620 119.311 118.700 -0.014 0.000 2.401 226 N HA 0.116 5.063 4.740 -0.017 -0.217 0.255 226 N C -0.594 174.910 175.510 -0.010 0.000 1.110 226 N CA 0.333 53.373 53.050 -0.016 0.000 0.949 226 N CB 0.520 38.994 38.487 -0.021 0.000 1.110 226 N HN 0.157 8.529 8.380 -0.015 0.000 0.490 227 S N 5.831 121.526 115.700 -0.008 0.000 2.536 227 S HA 0.295 4.763 4.470 -0.003 0.000 0.287 227 S C -2.106 172.494 174.600 -0.001 0.000 1.101 227 S CA -0.582 57.616 58.200 -0.004 0.000 0.950 227 S CB 3.116 66.314 63.200 -0.003 0.000 1.056 227 S HN 0.456 8.761 8.310 -0.009 0.000 0.481 228 A N 3.172 125.993 122.820 0.002 0.000 2.356 228 A HA 0.390 4.852 4.320 0.005 -0.139 0.310 228 A C -0.650 176.938 177.584 0.006 0.000 1.075 228 A CA -1.353 50.687 52.037 0.005 0.000 0.746 228 A CB 2.535 21.540 19.000 0.008 0.000 1.221 228 A HN 0.456 8.607 8.150 0.002 0.000 0.443 229 K N 0.735 121.139 120.400 0.007 0.000 2.166 229 K HA 0.045 4.368 4.320 0.006 0.000 0.201 229 K C -0.295 176.310 176.600 0.008 0.000 1.052 229 K CA 1.002 57.293 56.287 0.007 0.000 0.969 229 K CB 1.176 33.679 32.500 0.006 0.000 0.761 229 K HN 0.516 8.771 8.250 0.008 0.000 0.459 230 D N -2.939 117.468 120.400 0.011 0.000 2.836 230 D HA 0.161 4.808 4.640 0.012 0.000 0.215 230 D C -2.292 174.017 176.300 0.016 0.000 1.255 230 D CA 0.233 54.241 54.000 0.012 0.000 0.822 230 D CB 3.473 44.280 40.800 0.011 0.000 1.656 230 D HN -0.532 7.845 8.370 0.012 0.000 0.511 231 I N 2.455 123.036 120.570 0.018 0.000 2.500 231 I HA 0.215 4.518 4.170 0.025 -0.119 0.286 231 I C -1.616 174.514 176.117 0.022 0.000 1.063 231 I CA -0.956 60.358 61.300 0.023 0.000 1.062 231 I CB 2.475 40.491 38.000 0.027 0.000 1.223 231 I HN 0.271 8.490 8.210 0.016 0.000 0.435 232 R N 8.191 128.704 120.500 0.023 0.000 2.343 232 R HA 0.466 4.817 4.340 0.018 0.000 0.320 232 R C -1.693 174.620 176.300 0.023 0.000 0.956 232 R CA -1.324 54.788 56.100 0.020 0.000 0.836 232 R CB 2.815 33.125 30.300 0.017 0.000 1.151 232 R HN 0.964 9.143 8.270 0.025 0.106 0.450 233 T N 0.873 115.440 114.554 0.020 0.000 2.921 233 T HA 0.245 4.608 4.350 0.022 0.000 0.297 233 T C -1.397 173.312 174.700 0.014 0.000 1.013 233 T CA -1.446 60.666 62.100 0.021 0.000 0.990 233 T CB 1.936 70.820 68.868 0.026 0.000 1.023 233 T HN 0.150 8.401 8.240 0.018 0.000 0.447 234 E N 5.135 125.342 120.200 0.010 0.000 2.445 234 E HA 0.159 4.513 4.350 0.006 0.000 0.279 234 E C -2.104 174.497 176.600 0.001 0.000 1.018 234 E CA -0.847 55.556 56.400 0.005 0.000 0.816 234 E CB 2.467 32.170 29.700 0.005 0.000 1.356 234 E HN -0.061 8.305 8.360 0.011 0.000 0.462 235 E N -1.142 119.057 120.200 -0.002 0.000 2.326 235 E HA -0.363 3.983 4.350 -0.006 0.000 0.195 235 E C -1.180 175.415 176.600 -0.009 0.000 1.367 235 E CA 0.422 56.818 56.400 -0.006 0.000 0.666 235 E CB -0.500 29.195 29.700 -0.008 0.000 1.147 235 E HN 0.516 8.875 8.360 -0.001 0.000 0.384 236 R N -3.313 117.183 120.500 -0.008 0.000 3.251 236 R HA -0.390 3.946 4.340 -0.007 0.000 0.249 236 R C -1.936 174.358 176.300 -0.010 0.000 0.949 236 R CA 0.399 56.493 56.100 -0.010 0.000 0.645 236 R CB -2.001 28.290 30.300 -0.016 0.000 1.065 236 R HN 0.290 8.557 8.270 -0.005 0.000 0.452 237 A N -2.145 120.674 122.820 -0.002 0.000 2.294 237 A HA 0.499 4.879 4.320 -0.004 -0.063 0.330 237 A C -0.806 176.787 177.584 0.015 0.000 1.133 237 A CA -1.421 50.618 52.037 0.004 0.000 0.836 237 A CB 2.510 21.516 19.000 0.011 0.000 1.190 237 A HN -0.210 7.941 8.150 0.001 0.000 0.492 238 R N -0.249 120.268 120.500 0.027 0.000 2.628 238 R HA 0.407 4.769 4.340 0.036 0.000 0.288 238 R C -2.208 174.136 176.300 0.074 0.000 0.980 238 R CA -1.137 54.990 56.100 0.044 0.000 0.891 238 R CB 2.637 32.964 30.300 0.044 0.000 1.188 238 R HN 0.362 8.648 8.270 0.026 0.000 0.450 239 V N 3.660 123.616 119.914 0.069 0.000 2.531 239 V HA 0.412 4.739 4.120 0.106 -0.144 0.301 239 V C -1.508 174.629 176.094 0.071 0.000 1.034 239 V CA -2.117 60.230 62.300 0.078 0.000 0.865 239 V CB 2.216 34.072 31.823 0.056 0.000 0.995 239 V HN 0.333 8.555 8.190 0.053 0.000 0.424 240 Q N 9.052 128.901 119.800 0.082 0.000 2.331 240 Q HA 0.402 4.769 4.340 0.044 0.000 0.272 240 Q C -2.485 173.531 176.000 0.028 0.000 1.062 240 Q CA -1.303 54.534 55.803 0.056 0.000 0.806 240 Q CB 4.010 32.792 28.738 0.074 0.000 1.312 240 Q HN 0.979 9.200 8.270 0.104 0.112 0.431 241 L N 3.657 124.887 121.223 0.012 0.000 2.372 241 L HA 0.642 5.111 4.340 -0.017 -0.140 0.274 241 L C -0.154 176.709 176.870 -0.012 0.000 0.988 241 L CA -0.291 54.546 54.840 -0.005 0.000 0.833 241 L CB 1.877 43.936 42.059 0.001 0.000 1.236 241 L HN 0.349 8.588 8.230 0.015 0.000 0.410 242 G N 3.051 111.835 108.800 -0.026 0.000 2.337 242 G HA2 -0.169 3.780 3.960 -0.019 0.000 0.298 242 G HA3 -0.169 3.782 3.960 -0.015 0.000 0.298 242 G C -2.884 171.996 174.900 -0.034 0.000 1.335 242 G CA -0.283 44.803 45.100 -0.023 0.000 0.875 242 G HN 0.547 8.813 8.290 -0.040 0.000 0.579 243 N N 0.248 118.935 118.700 -0.021 0.000 2.444 243 N HA 0.181 5.110 4.740 -0.029 -0.207 0.271 243 N C -0.213 175.293 175.510 -0.006 0.000 1.069 243 N CA -0.516 52.525 53.050 -0.015 0.000 0.965 243 N CB 1.258 39.745 38.487 0.000 0.000 1.092 243 N HN 0.008 8.380 8.380 -0.013 0.000 0.476 244 V N 4.781 124.688 119.914 -0.011 0.000 2.383 244 V HA 0.089 4.200 4.120 -0.015 0.000 0.275 244 V C -1.396 174.713 176.094 0.025 0.000 1.036 244 V CA -0.076 62.215 62.300 -0.015 0.000 0.889 244 V CB 1.187 32.977 31.823 -0.055 0.000 0.985 244 V HN 0.360 8.536 8.190 -0.024 0.000 0.459 245 V N 7.774 127.693 119.914 0.009 0.000 2.407 245 V HA 0.245 4.447 4.120 0.136 0.000 0.291 245 V C -0.272 175.720 176.094 -0.170 0.000 1.018 245 V CA -2.440 59.878 62.300 0.030 0.000 0.842 245 V CB 0.602 32.510 31.823 0.141 0.000 0.996 245 V HN 0.324 8.509 8.190 -0.008 0.000 0.426 246 T N 6.454 120.698 114.554 -0.515 0.000 2.701 246 T HA -0.049 4.143 4.350 -0.264 0.000 0.303 246 T C 1.708 176.263 174.700 -0.241 0.000 1.030 246 T CA -0.489 61.360 62.100 -0.419 0.000 1.010 246 T CB 2.164 70.680 68.868 -0.586 0.000 1.007 246 T HN -0.219 7.409 8.240 -1.019 0.000 0.532 247 A N 4.256 126.980 122.820 -0.159 0.000 1.972 247 A HA -0.193 4.090 4.320 -0.062 0.000 0.219 247 A C 0.762 178.312 177.584 -0.057 0.000 1.169 247 A CA 2.452 54.440 52.037 -0.082 0.000 0.635 247 A CB -0.648 18.316 19.000 -0.060 0.000 0.810 247 A HN 0.620 8.671 8.150 -0.165 0.000 0.446 248 A N -2.415 120.365 122.820 -0.067 0.000 1.948 248 A HA -0.214 4.106 4.320 0.001 0.000 0.220 248 A C -0.522 177.087 177.584 0.043 0.000 1.177 248 A CA 0.171 52.216 52.037 0.014 0.000 0.636 248 A CB -0.137 18.924 19.000 0.101 0.000 0.815 248 A HN -0.084 7.964 8.150 -0.134 0.021 0.449 249 A N -3.697 119.219 122.820 0.161 0.000 2.459 249 A HA -0.307 4.214 4.320 0.336 0.000 0.685 249 A C -1.088 176.609 177.584 0.187 0.000 0.157 249 A CA 0.222 52.391 52.037 0.221 0.000 0.058 249 A CB -0.378 18.634 19.000 0.020 0.000 3.969 249 A HN -0.690 7.377 8.150 0.063 0.122 0.548 250 L N 0.848 122.103 121.223 0.053 0.000 2.565 250 L HA -0.172 3.970 4.340 -0.330 0.000 0.275 250 L C 0.274 177.102 176.870 -0.071 0.000 1.137 250 L CA 0.420 55.171 54.840 -0.148 0.000 0.915 250 L CB -0.130 41.835 42.059 -0.157 0.000 1.232 250 L HN 0.092 8.383 8.230 0.101 0.000 0.473 251 H N 5.572 124.612 119.070 -0.050 0.000 2.975 251 H HA -0.038 4.520 4.556 0.003 0.000 0.303 251 H C 1.363 176.668 175.328 -0.039 0.000 1.023 251 H CA 1.000 57.035 56.048 -0.022 0.000 1.473 251 H CB 0.549 30.301 29.762 -0.015 0.000 1.498 251 H HN 0.062 8.361 8.280 0.032 0.000 0.549 252 G N 3.805 112.688 108.800 0.138 0.000 2.564 252 G HA2 -0.314 3.682 3.960 0.060 0.000 0.273 252 G HA3 -0.314 3.679 3.960 0.056 0.000 0.273 252 G C -0.721 174.190 174.900 0.019 0.000 1.242 252 G CA -0.582 44.556 45.100 0.064 0.000 0.951 252 G HN 0.154 8.543 8.290 0.164 0.000 0.564 253 G N -1.707 107.095 108.800 0.003 0.000 2.392 253 G HA2 -0.207 3.745 3.960 -0.013 0.000 0.290 253 G HA3 -0.207 3.739 3.960 -0.023 0.000 0.290 253 G C 0.008 174.902 174.900 -0.010 0.000 1.032 253 G CA -0.169 44.924 45.100 -0.012 0.000 1.269 253 G HN -0.132 8.161 8.290 0.005 0.000 0.511 254 I N -1.603 118.964 120.570 -0.005 0.000 2.399 254 I HA -0.439 3.730 4.170 -0.002 0.000 0.254 254 I C 0.719 176.832 176.117 -0.007 0.000 1.146 254 I CA 1.187 62.485 61.300 -0.004 0.000 1.412 254 I CB 0.188 38.187 38.000 -0.001 0.000 1.076 254 I HN -0.182 8.026 8.210 -0.003 0.000 0.432 255 R N 0.453 120.946 120.500 -0.011 0.000 2.229 255 R HA 0.026 4.360 4.340 -0.010 0.000 0.332 255 R C -0.519 175.771 176.300 -0.017 0.000 0.989 255 R CA -0.359 55.734 56.100 -0.012 0.000 0.842 255 R CB -0.184 30.109 30.300 -0.012 0.000 1.119 255 R HN -0.343 7.883 8.270 -0.011 0.037 0.456 256 I N 3.278 123.838 120.570 -0.016 0.000 2.692 256 I HA 0.265 4.419 4.170 -0.026 0.000 0.285 256 I C -0.761 175.346 176.117 -0.017 0.000 1.191 256 I CA -0.425 60.863 61.300 -0.020 0.000 1.128 256 I CB -0.624 37.364 38.000 -0.019 0.000 1.585 256 I HN 0.227 8.430 8.210 -0.013 0.000 0.558 257 S N 4.561 120.251 115.700 -0.017 0.000 2.509 257 S HA 0.226 4.689 4.470 -0.012 0.000 0.297 257 S C -0.153 174.437 174.600 -0.016 0.000 1.118 257 S CA -0.903 57.288 58.200 -0.014 0.000 1.074 257 S CB 1.342 64.535 63.200 -0.012 0.000 1.038 257 S HN -0.112 8.187 8.310 -0.018 0.000 0.498 258 D N 3.354 123.745 120.400 -0.015 0.000 2.378 258 D HA -0.060 4.569 4.640 -0.018 0.000 0.238 258 D C -0.778 175.512 176.300 -0.016 0.000 1.180 258 D CA 0.798 54.789 54.000 -0.016 0.000 0.895 258 D CB 0.892 41.684 40.800 -0.014 0.000 1.192 258 D HN 0.211 8.574 8.370 -0.013 0.000 0.438 259 Q N -0.137 119.653 119.800 -0.017 0.000 2.170 259 Q HA 0.036 4.367 4.340 -0.014 0.000 0.165 259 Q C -0.244 175.747 176.000 -0.015 0.000 0.599 259 Q CA 0.019 55.813 55.803 -0.016 0.000 0.844 259 Q CB 0.897 29.625 28.738 -0.017 0.000 1.139 259 Q HN 0.218 8.477 8.270 -0.018 0.000 0.388 260 T N 3.692 118.235 114.554 -0.018 0.000 2.901 260 T HA -0.010 4.331 4.350 -0.015 0.000 0.301 260 T C -0.724 173.966 174.700 -0.017 0.000 1.012 260 T CA 0.310 62.400 62.100 -0.018 0.000 1.135 260 T CB 0.520 69.375 68.868 -0.021 0.000 0.936 260 T HN -0.131 8.097 8.240 -0.020 0.000 0.539 261 T N 7.520 122.065 114.554 -0.015 0.000 2.797 261 T HA 0.200 4.541 4.350 -0.015 0.000 0.279 261 T C -1.519 173.172 174.700 -0.015 0.000 0.991 261 T CA -0.840 61.252 62.100 -0.014 0.000 0.979 261 T CB 1.530 70.392 68.868 -0.011 0.000 0.943 261 T HN 0.034 8.266 8.240 -0.014 0.000 0.444 262 N N 6.417 125.107 118.700 -0.016 0.000 2.296 262 N HA 0.259 4.990 4.740 -0.014 0.000 0.294 262 N C -1.826 173.677 175.510 -0.012 0.000 1.033 262 N CA -0.069 52.971 53.050 -0.016 0.000 0.839 262 N CB 3.367 41.840 38.487 -0.024 0.000 1.395 262 N HN -0.078 8.187 8.380 -0.016 0.106 0.479 263 S N 2.149 117.844 115.700 -0.008 0.000 2.677 263 S HA 0.674 5.374 4.470 -0.005 -0.233 0.283 263 S C -1.660 172.940 174.600 -0.001 0.000 1.159 263 S CA -0.680 57.517 58.200 -0.005 0.000 1.001 263 S CB 2.622 65.820 63.200 -0.003 0.000 1.032 263 S HN 0.255 8.561 8.310 -0.008 0.000 0.487 264 V N 4.763 124.678 119.914 0.001 0.000 2.547 264 V HA 0.203 4.327 4.120 0.006 0.000 0.299 264 V C -0.667 175.431 176.094 0.008 0.000 1.040 264 V CA -2.720 59.583 62.300 0.006 0.000 0.913 264 V CB 2.744 34.573 31.823 0.010 0.000 0.992 264 V HN 0.535 8.725 8.190 0.001 0.000 0.449 265 E N 7.242 127.448 120.200 0.009 0.000 2.022 265 E HA -0.005 4.350 4.350 0.007 0.000 0.193 265 E C -0.724 175.883 176.600 0.011 0.000 0.969 265 E CA 1.989 58.395 56.400 0.009 0.000 0.834 265 E CB 0.488 30.193 29.700 0.009 0.000 0.798 265 E HN 0.475 8.841 8.360 0.010 0.000 0.467 266 T N -0.632 113.930 114.554 0.014 0.000 2.928 266 T HA 0.320 4.908 4.350 0.015 -0.229 0.296 266 T C -1.105 173.607 174.700 0.020 0.000 1.000 266 T CA -0.878 61.231 62.100 0.016 0.000 0.989 266 T CB 2.208 71.085 68.868 0.014 0.000 1.005 266 T HN -0.473 7.776 8.240 0.014 0.000 0.442 267 V N 7.757 127.685 119.914 0.024 0.000 2.409 267 V HA 0.305 4.444 4.120 0.031 0.000 0.291 267 V C -1.773 174.338 176.094 0.029 0.000 1.020 267 V CA -1.649 60.669 62.300 0.031 0.000 0.848 267 V CB 1.643 33.489 31.823 0.039 0.000 0.990 267 V HN 0.620 8.824 8.190 0.022 0.000 0.430 268 V N 7.633 127.564 119.914 0.028 0.000 2.350 268 V HA 0.133 4.266 4.120 0.022 0.000 0.276 268 V C -0.602 175.508 176.094 0.026 0.000 1.028 268 V CA -0.653 61.661 62.300 0.024 0.000 0.860 268 V CB 0.501 32.336 31.823 0.019 0.000 0.990 268 V HN 0.614 8.821 8.190 0.029 0.000 0.453 269 G N 6.974 115.789 108.800 0.025 0.000 2.372 269 G HA2 0.315 4.291 3.960 0.026 0.000 0.323 269 G HA3 0.315 4.292 3.960 0.028 0.000 0.323 269 G C -2.254 172.655 174.900 0.014 0.000 1.152 269 G CA -0.926 44.188 45.100 0.024 0.000 0.906 269 G HN 0.361 8.665 8.290 0.024 0.000 0.460 270 K N 2.593 122.998 120.400 0.009 0.000 2.422 270 K HA 0.062 4.384 4.320 0.003 0.000 0.251 270 K C -0.519 176.078 176.600 -0.005 0.000 0.933 270 K CA -0.845 55.444 56.287 0.002 0.000 0.798 270 K CB 3.486 35.988 32.500 0.003 0.000 1.238 270 K HN 0.102 8.358 8.250 0.010 0.000 0.428 271 G N 2.955 111.750 108.800 -0.008 0.000 2.330 271 G HA2 -0.390 3.656 3.960 -0.016 0.000 0.239 271 G HA3 -0.390 3.560 3.960 -0.017 0.000 0.239 271 G C -0.240 174.645 174.900 -0.024 0.000 0.818 271 G CA 0.739 45.829 45.100 -0.016 0.000 1.189 271 G HN 0.010 8.413 8.290 -0.006 -0.117 0.337 272 E N -1.655 118.531 120.200 -0.024 0.000 2.369 272 E HA -0.642 3.985 4.350 -0.027 -0.293 0.165 272 E C -1.125 175.453 176.600 -0.036 0.000 1.622 272 E CA 0.601 56.981 56.400 -0.034 0.000 0.660 272 E CB -1.283 28.387 29.700 -0.050 0.000 1.085 272 E HN 0.172 8.424 8.360 -0.018 0.097 0.346 273 S N -0.349 115.341 115.700 -0.016 0.000 2.565 273 S HA 0.219 4.680 4.470 -0.014 0.000 0.290 273 S C -1.182 173.425 174.600 0.012 0.000 1.150 273 S CA -0.899 57.299 58.200 -0.002 0.000 1.058 273 S CB 1.862 65.073 63.200 0.017 0.000 1.032 273 S HN -0.220 8.085 8.310 -0.008 0.000 0.510 274 R N 4.503 125.020 120.500 0.029 0.000 2.437 274 R HA 0.692 5.282 4.340 0.088 -0.198 0.310 274 R C -0.637 175.796 176.300 0.221 0.000 0.955 274 R CA -0.927 55.228 56.100 0.092 0.000 0.851 274 R CB 2.493 32.772 30.300 -0.036 0.000 1.161 274 R HN 0.256 8.539 8.270 0.023 0.000 0.446 275 V N 5.636 125.686 119.914 0.228 0.000 2.409 275 V HA 0.221 4.470 4.120 0.215 0.000 0.291 275 V C -2.361 173.857 176.094 0.207 0.000 1.020 275 V CA -0.682 61.739 62.300 0.202 0.000 0.848 275 V CB 2.326 34.216 31.823 0.112 0.000 0.990 275 V HN 0.715 9.020 8.190 0.192 0.000 0.430 276 L N 7.979 129.290 121.223 0.147 0.000 2.372 276 L HA 0.754 5.320 4.340 0.004 -0.223 0.273 276 L C -0.908 175.913 176.870 -0.082 0.000 0.989 276 L CA -1.290 53.530 54.840 -0.033 0.000 0.841 276 L CB 1.804 43.639 42.059 -0.373 0.000 1.225 276 L HN 0.442 8.768 8.230 0.160 0.000 0.414 277 I N 4.977 125.514 120.570 -0.056 0.000 2.371 277 I HA 0.195 4.331 4.170 -0.056 0.000 0.282 277 I C -1.421 174.657 176.117 -0.065 0.000 1.031 277 I CA -1.903 59.367 61.300 -0.050 0.000 1.180 277 I CB -1.433 36.556 38.000 -0.018 0.000 1.336 277 I HN 0.585 8.774 8.210 -0.035 0.000 0.467 278 G N 6.771 115.520 108.800 -0.084 0.000 2.346 278 G HA2 -0.146 3.913 3.960 -0.057 0.000 0.294 278 G HA3 -0.146 3.923 3.960 -0.067 -0.149 0.294 278 G C -2.169 172.671 174.900 -0.100 0.000 1.294 278 G CA -0.495 44.559 45.100 -0.076 0.000 0.962 278 G HN -0.005 8.227 8.290 -0.095 0.000 0.508 279 N N -0.425 118.230 118.700 -0.074 0.000 2.515 279 N HA 0.081 4.768 4.740 -0.088 0.000 0.279 279 N C -1.059 174.406 175.510 -0.075 0.000 1.164 279 N CA -0.634 52.374 53.050 -0.070 0.000 0.982 279 N CB 1.251 39.716 38.487 -0.036 0.000 1.170 279 N HN 0.252 8.599 8.380 -0.055 0.000 0.474 280 E N -0.782 119.375 120.200 -0.071 0.000 2.234 280 E HA 0.071 4.388 4.350 -0.056 0.000 0.266 280 E C -2.111 174.528 176.600 0.066 0.000 0.877 280 E CA -0.908 55.456 56.400 -0.061 0.000 0.758 280 E CB 2.582 32.174 29.700 -0.180 0.000 1.170 280 E HN 0.088 8.407 8.360 -0.067 0.000 0.415 281 Y N 6.555 126.823 120.300 -0.053 0.000 2.346 281 Y HA 0.335 4.879 4.550 -0.010 0.000 0.332 281 Y C -2.402 173.489 175.900 -0.015 0.000 0.985 281 Y CA -1.219 56.868 58.100 -0.022 0.000 1.112 281 Y CB 2.482 40.933 38.460 -0.015 0.000 1.170 281 Y HN 0.339 8.565 8.280 0.072 0.097 0.447 282 G N 5.855 114.530 108.800 -0.208 0.000 2.324 282 G HA2 -0.041 3.511 3.960 -0.680 0.000 0.293 282 G HA3 -0.041 3.716 3.960 -0.338 0.000 0.293 282 G C -2.439 172.354 174.900 -0.178 0.000 1.297 282 G CA 0.342 45.214 45.100 -0.380 0.000 0.853 282 G HN -0.623 7.761 8.290 0.157 0.000 0.535 283 G N -1.911 106.706 108.800 -0.306 0.000 2.481 283 G HA2 -0.101 3.268 3.960 -0.984 0.000 0.251 283 G HA3 -0.101 3.453 3.960 -0.676 0.000 0.251 283 G C -0.978 173.648 174.900 -0.456 0.000 1.492 283 G CA 0.231 44.948 45.100 -0.638 0.000 1.060 283 G HN -0.113 7.998 8.290 -0.299 0.000 0.553 284 K N -3.926 116.170 120.400 -0.508 0.000 1.016 284 K HA -0.284 3.952 4.320 -0.139 0.000 0.786 284 K C 0.502 177.101 176.600 -0.001 0.000 1.947 284 K CA 0.496 56.684 56.287 -0.165 0.000 1.330 284 K CB 0.064 32.535 32.500 -0.048 0.000 2.468 284 K HN 0.172 7.985 8.250 -0.728 0.000 0.366 285 G N -3.885 104.976 108.800 0.100 0.000 2.865 285 G HA2 -0.026 4.036 3.960 0.154 0.000 0.204 285 G HA3 -0.026 4.031 3.960 0.162 0.000 0.204 285 G C -0.792 174.212 174.900 0.173 0.000 1.140 285 G CA 0.538 45.729 45.100 0.152 0.000 0.842 285 G HN -0.176 8.175 8.290 0.102 0.000 0.631 286 F N 0.869 120.884 119.950 0.107 0.000 2.412 286 F HA -0.008 4.629 4.527 0.183 0.000 0.348 286 F C 0.312 176.297 175.800 0.309 0.000 1.102 286 F CA 0.878 58.981 58.000 0.172 0.000 1.196 286 F CB 0.917 39.978 39.000 0.102 0.000 1.144 286 F HN -0.446 8.058 8.300 0.339 0.000 0.541 287 W N 1.509 122.801 121.300 -0.013 0.000 2.303 287 W HA -0.379 4.344 4.660 -0.010 -0.069 0.267 287 W C -1.868 174.653 176.519 0.004 0.000 1.054 287 W CA 0.848 58.224 57.345 0.051 0.000 0.501 287 W CB -1.076 28.490 29.460 0.178 0.000 2.076 287 W HN 0.477 8.656 8.180 -0.001 0.000 1.317 288 D N -6.408 114.057 120.400 0.107 0.000 2.712 288 D HA 0.045 4.774 4.640 -0.008 -0.095 0.231 288 D C -2.414 173.924 176.300 0.064 0.000 1.105 288 D CA -0.229 53.794 54.000 0.038 0.000 0.762 288 D CB 1.550 42.364 40.800 0.023 0.000 2.410 288 D HN -0.799 7.564 8.370 0.118 0.078 0.467 289 N N 0.374 119.126 118.700 0.086 0.000 2.292 289 N HA 0.572 5.584 4.740 0.201 -0.151 0.303 289 N C -1.331 174.336 175.510 0.263 0.000 1.140 289 N CA -1.265 51.880 53.050 0.159 0.000 0.788 289 N CB 3.695 42.237 38.487 0.092 0.000 1.361 289 N HN 0.261 8.686 8.380 0.075 0.000 0.489 290 H N 0.237 119.340 119.070 0.054 0.000 3.008 290 H HA 0.266 4.928 4.556 0.176 0.000 0.354 290 H C -1.154 174.247 175.328 0.121 0.000 1.252 290 H CA -0.863 55.248 56.048 0.105 0.000 1.117 290 H CB 0.481 30.266 29.762 0.039 0.000 1.857 290 H HN 0.292 8.825 8.280 0.421 0.000 0.547 291 H N 0.188 119.221 119.070 -0.062 0.000 2.260 291 H HA -0.098 4.404 4.556 -0.089 0.000 0.304 291 H C 0.514 175.714 175.328 -0.214 0.000 1.059 291 H CA 1.927 57.906 56.048 -0.116 0.000 1.305 291 H CB 0.676 30.412 29.762 -0.043 0.000 1.388 291 H HN 0.587 9.057 8.280 0.318 0.000 0.496 292 H N -3.096 115.854 119.070 -0.200 0.000 1.452 292 H HA -0.330 4.093 4.556 -0.222 0.000 0.090 292 H C -1.318 173.777 175.328 -0.388 0.000 1.904 292 H CA 0.327 56.196 56.048 -0.299 0.000 1.901 292 H CB -0.447 29.091 29.762 -0.373 0.000 2.257 292 H HN 0.100 8.474 8.280 0.156 0.000 0.961 293 H N -0.025 118.933 119.070 -0.185 0.000 2.864 293 H HA 0.373 4.979 4.556 0.084 0.000 0.354 293 H C -0.264 174.896 175.328 -0.279 0.000 1.208 293 H CA -0.362 55.628 56.048 -0.097 0.000 1.191 293 H CB 1.777 31.486 29.762 -0.087 0.000 1.889 293 H HN 0.196 8.187 8.280 -0.481 0.000 0.574 294 H N -1.025 118.174 119.070 0.214 0.000 2.977 294 H HA 0.291 4.935 4.556 0.146 0.000 0.350 294 H C -0.473 175.000 175.328 0.241 0.000 1.238 294 H CA -0.348 55.800 56.048 0.166 0.000 1.124 294 H CB 2.966 32.796 29.762 0.113 0.000 1.866 294 H HN 0.494 9.003 8.280 0.382 0.000 0.550 295 H N 0.000 119.168 119.070 0.163 0.000 2.539 295 H HA 0.000 4.595 4.556 0.065 0.000 0.296 295 H CA 0.000 56.098 56.048 0.084 0.000 1.023 295 H CB 0.000 29.792 29.762 0.050 0.000 1.292 295 H HN 0.000 8.504 8.280 0.373 0.000 0.496