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 2kj3_1_B 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 0.001 0.000 0.227 217 M C 0.000 176.300 176.300 0.000 0.000 1.140 217 M CA 0.000 55.300 55.300 0.001 0.000 0.988 217 M CB 0.000 32.600 32.600 0.001 0.000 1.302 218 K N 3.994 124.394 120.400 0.001 0.000 5.317 218 K HA -0.064 4.256 4.320 0.001 0.000 0.733 218 K C -2.385 174.215 176.600 -0.000 0.000 1.375 218 K CA 0.036 56.323 56.287 0.000 0.000 1.538 218 K CB -0.005 32.495 32.500 -0.000 0.000 2.164 218 K HN 0.140 8.390 8.250 0.001 0.000 0.332 219 I N 1.801 122.372 120.570 0.000 0.000 2.647 219 I HA 0.196 4.365 4.170 -0.001 0.000 0.295 219 I C -1.119 174.998 176.117 -0.000 0.000 1.078 219 I CA -0.029 61.271 61.300 -0.000 0.000 1.048 219 I CB 1.236 39.236 38.000 0.001 0.000 1.239 219 I HN -0.180 8.031 8.210 0.001 0.000 0.421 220 D N 7.557 127.956 120.400 -0.001 0.000 2.540 220 D HA 0.044 4.684 4.640 -0.000 0.000 0.229 220 D C -1.002 175.296 176.300 -0.002 0.000 1.250 220 D CA -0.297 53.702 54.000 -0.001 0.000 0.817 220 D CB 0.979 41.778 40.800 -0.002 0.000 1.060 220 D HN 0.370 8.739 8.370 -0.002 0.000 0.508 221 A N 0.066 122.885 122.820 -0.002 0.000 2.951 221 A HA 0.187 4.503 4.320 -0.006 0.000 0.239 221 A C -0.674 176.909 177.584 -0.002 0.000 1.623 221 A CA -0.921 51.113 52.037 -0.004 0.000 0.868 221 A CB 1.084 20.081 19.000 -0.005 0.000 1.712 221 A HN -0.536 7.545 8.150 -0.002 0.068 0.558 222 I N -0.489 120.079 120.570 -0.003 0.000 2.441 222 I HA 0.296 4.749 4.170 0.002 -0.282 0.287 222 I C -0.219 175.900 176.117 0.004 0.000 1.049 222 I CA -0.148 61.153 61.300 0.001 0.000 1.381 222 I CB 0.479 38.478 38.000 -0.003 0.000 1.409 222 I HN -0.122 8.085 8.210 -0.005 0.000 0.523 223 V N 7.526 127.445 119.914 0.009 0.000 2.760 223 V HA 0.353 4.478 4.120 0.008 0.000 0.309 223 V C -2.148 173.955 176.094 0.016 0.000 1.077 223 V CA -1.611 60.695 62.300 0.010 0.000 0.910 223 V CB 3.795 35.623 31.823 0.008 0.000 1.008 223 V HN -0.061 8.135 8.190 0.011 0.000 0.424 224 G N 5.733 114.543 108.800 0.016 0.000 2.486 224 G HA2 -0.039 3.941 3.960 0.017 0.000 0.220 224 G HA3 -0.039 4.047 3.960 0.028 -0.109 0.220 224 G C -2.272 172.640 174.900 0.021 0.000 1.313 224 G CA -0.394 44.718 45.100 0.021 0.000 1.187 224 G HN -0.119 8.178 8.290 0.013 0.000 0.599 225 R N 0.636 121.145 120.500 0.015 0.000 2.664 225 R HA 0.237 4.587 4.340 0.016 0.000 0.286 225 R C -2.089 174.218 176.300 0.011 0.000 0.967 225 R CA -1.730 54.377 56.100 0.013 0.000 0.933 225 R CB 2.170 32.474 30.300 0.008 0.000 1.146 225 R HN -0.255 8.023 8.270 0.013 0.000 0.468 226 N N 1.837 120.543 118.700 0.010 0.000 2.372 226 N HA 0.800 5.795 4.740 0.004 -0.253 0.291 226 N C -0.877 174.634 175.510 0.001 0.000 1.024 226 N CA -0.534 52.519 53.050 0.005 0.000 0.873 226 N CB 2.251 40.741 38.487 0.005 0.000 1.206 226 N HN 0.304 8.692 8.380 0.012 0.000 0.486 227 S N 6.094 121.793 115.700 -0.001 0.000 2.548 227 S HA 0.392 4.860 4.470 -0.004 0.000 0.286 227 S C -2.115 172.482 174.600 -0.005 0.000 1.098 227 S CA -1.316 56.882 58.200 -0.003 0.000 0.930 227 S CB 3.810 67.009 63.200 -0.002 0.000 1.070 227 S HN 0.775 8.975 8.310 -0.001 0.109 0.480 228 A N 2.376 125.193 122.820 -0.006 0.000 2.475 228 A HA 0.475 4.982 4.320 -0.006 -0.190 0.301 228 A C -1.097 176.483 177.584 -0.006 0.000 1.059 228 A CA -1.516 50.517 52.037 -0.007 0.000 0.710 228 A CB 3.354 22.347 19.000 -0.011 0.000 1.288 228 A HN 0.359 8.506 8.150 -0.006 0.000 0.408 229 K N 0.970 121.367 120.400 -0.005 0.000 2.216 229 K HA 0.217 4.535 4.320 -0.003 0.000 0.207 229 K C -0.169 176.429 176.600 -0.003 0.000 1.041 229 K CA 0.465 56.750 56.287 -0.004 0.000 0.966 229 K CB 1.855 34.353 32.500 -0.003 0.000 0.955 229 K HN 0.277 8.525 8.250 -0.005 0.000 0.468 230 D N -2.025 118.373 120.400 -0.003 0.000 2.879 230 D HA 0.213 4.851 4.640 -0.002 0.000 0.236 230 D C -2.049 174.250 176.300 -0.002 0.000 1.171 230 D CA -0.401 53.598 54.000 -0.002 0.000 0.868 230 D CB 3.024 43.823 40.800 -0.001 0.000 1.598 230 D HN 0.268 8.526 8.370 -0.003 0.109 0.497 231 I N 1.695 122.264 120.570 -0.002 0.000 2.534 231 I HA 0.600 4.997 4.170 -0.000 -0.227 0.288 231 I C -1.461 174.658 176.117 0.003 0.000 1.077 231 I CA -1.359 59.940 61.300 -0.001 0.000 1.051 231 I CB 3.193 41.190 38.000 -0.005 0.000 1.234 231 I HN 0.337 8.546 8.210 -0.001 0.000 0.425 232 R N 7.947 128.451 120.500 0.006 0.000 2.451 232 R HA 0.381 4.726 4.340 0.009 0.000 0.307 232 R C -1.793 174.516 176.300 0.015 0.000 0.965 232 R CA -1.053 55.053 56.100 0.009 0.000 0.865 232 R CB 2.639 32.943 30.300 0.008 0.000 1.174 232 R HN 1.006 9.279 8.270 0.006 0.000 0.455 233 T N 4.857 119.422 114.554 0.019 0.000 2.779 233 T HA 0.433 4.914 4.350 0.029 -0.113 0.280 233 T C -0.605 174.110 174.700 0.025 0.000 0.987 233 T CA -1.335 60.781 62.100 0.027 0.000 0.966 233 T CB 1.223 70.114 68.868 0.037 0.000 0.933 233 T HN 0.444 8.694 8.240 0.017 0.000 0.442 234 E N 6.059 126.274 120.200 0.025 0.000 2.272 234 E HA 0.312 4.674 4.350 0.021 0.000 0.269 234 E C -1.293 175.320 176.600 0.022 0.000 0.877 234 E CA -0.952 55.461 56.400 0.021 0.000 0.755 234 E CB 3.979 33.688 29.700 0.016 0.000 1.192 234 E HN 0.642 9.018 8.360 0.026 0.000 0.422 235 E N 1.474 121.686 120.200 0.021 0.000 5.642 235 E HA -0.408 3.952 4.350 0.018 0.000 0.186 235 E C -1.114 175.499 176.600 0.022 0.000 1.588 235 E CA 0.686 57.098 56.400 0.019 0.000 1.263 235 E CB -0.207 29.502 29.700 0.015 0.000 1.005 235 E HN 0.809 9.181 8.360 0.020 0.000 0.322 236 R N -3.362 117.152 120.500 0.023 0.000 3.758 236 R HA -0.444 3.910 4.340 0.023 0.000 0.299 236 R C -1.750 174.570 176.300 0.033 0.000 1.182 236 R CA 0.967 57.080 56.100 0.023 0.000 0.809 236 R CB -2.063 28.245 30.300 0.013 0.000 1.249 236 R HN 0.464 8.748 8.270 0.023 0.000 0.497 237 A N -2.316 120.531 122.820 0.045 0.000 2.306 237 A HA 0.672 5.250 4.320 0.072 -0.215 0.314 237 A C -0.154 177.489 177.584 0.097 0.000 1.164 237 A CA -1.435 50.643 52.037 0.068 0.000 0.822 237 A CB 1.613 20.649 19.000 0.060 0.000 1.130 237 A HN -0.381 7.770 8.150 0.040 0.024 0.496 238 R N 1.829 122.426 120.500 0.161 0.000 2.561 238 R HA 0.375 4.823 4.340 0.180 0.000 0.297 238 R C -2.052 174.465 176.300 0.361 0.000 0.969 238 R CA -1.106 55.145 56.100 0.251 0.000 0.879 238 R CB 2.625 33.083 30.300 0.263 0.000 1.178 238 R HN 0.337 8.711 8.270 0.174 0.000 0.445 239 V N 2.910 122.950 119.914 0.209 0.000 2.638 239 V HA 0.916 5.283 4.120 -0.051 -0.277 0.306 239 V C -1.519 174.471 176.094 -0.173 0.000 1.052 239 V CA -2.945 59.353 62.300 -0.003 0.000 0.885 239 V CB 3.628 35.446 31.823 -0.009 0.000 0.999 239 V HN 0.333 8.625 8.190 0.171 0.000 0.424 240 Q N 9.316 128.786 119.800 -0.549 0.000 2.333 240 Q HA 0.399 4.599 4.340 -0.234 0.000 0.265 240 Q C -2.550 173.279 176.000 -0.285 0.000 0.989 240 Q CA -1.875 53.652 55.803 -0.460 0.000 0.842 240 Q CB 1.815 30.086 28.738 -0.778 0.000 1.262 240 Q HN 0.402 8.192 8.270 -0.799 0.000 0.451 241 L N 9.353 130.484 121.223 -0.154 0.000 2.319 241 L HA 0.876 5.369 4.340 -0.104 -0.215 0.281 241 L C -0.251 176.577 176.870 -0.069 0.000 1.005 241 L CA -1.077 53.705 54.840 -0.097 0.000 0.828 241 L CB 1.397 43.420 42.059 -0.061 0.000 1.227 241 L HN 0.460 8.618 8.230 -0.120 0.000 0.415 242 G N 6.872 115.639 108.800 -0.055 0.000 2.039 242 G HA2 -0.166 3.784 3.960 -0.017 0.000 0.207 242 G HA3 -0.166 3.778 3.960 -0.027 0.000 0.207 242 G C -2.552 172.340 174.900 -0.013 0.000 1.133 242 G CA 0.098 45.182 45.100 -0.028 0.000 1.296 242 G HN 1.028 9.172 8.290 -0.061 0.110 0.459 243 N N 3.168 121.865 118.700 -0.005 0.000 2.277 243 N HA 0.674 5.628 4.740 0.050 -0.184 0.286 243 N C -1.605 173.918 175.510 0.021 0.000 1.140 243 N CA -0.726 52.346 53.050 0.037 0.000 0.799 243 N CB 3.284 41.813 38.487 0.070 0.000 1.596 243 N HN -0.014 8.356 8.380 -0.015 0.000 0.473 244 V N 4.650 124.591 119.914 0.046 0.000 2.525 244 V HA 0.304 4.431 4.120 0.011 0.000 0.299 244 V C -1.898 174.250 176.094 0.090 0.000 1.034 244 V CA -1.431 60.881 62.300 0.020 0.000 0.863 244 V CB 2.806 34.598 31.823 -0.052 0.000 0.999 244 V HN 1.062 9.200 8.190 0.085 0.103 0.423 245 V N 7.324 127.271 119.914 0.055 0.000 2.378 245 V HA 0.210 4.538 4.120 0.160 -0.112 0.288 245 V C -0.264 175.844 176.094 0.024 0.000 1.016 245 V CA -1.178 61.156 62.300 0.057 0.000 0.840 245 V CB 2.022 33.816 31.823 -0.048 0.000 0.994 245 V HN 0.339 8.542 8.190 0.022 0.000 0.431 246 T N 8.712 123.285 114.554 0.033 0.000 2.868 246 T HA 0.098 4.444 4.350 -0.007 0.000 0.292 246 T C 0.601 175.315 174.700 0.024 0.000 1.028 246 T CA -0.072 62.033 62.100 0.009 0.000 1.059 246 T CB 1.238 70.105 68.868 -0.001 0.000 0.991 246 T HN 0.519 8.800 8.240 0.068 0.000 0.531 247 A N 4.428 127.259 122.820 0.019 0.000 1.873 247 A HA -0.202 4.156 4.320 0.063 0.000 0.215 247 A C 1.795 179.396 177.584 0.029 0.000 1.186 247 A CA 2.660 54.717 52.037 0.033 0.000 0.616 247 A CB -0.572 18.434 19.000 0.011 0.000 0.823 247 A HN 0.294 8.447 8.150 0.006 0.000 0.442 248 A N -2.279 120.550 122.820 0.017 0.000 1.940 248 A HA -0.160 4.163 4.320 0.004 0.000 0.219 248 A C 1.443 179.050 177.584 0.037 0.000 1.176 248 A CA 2.092 54.140 52.037 0.018 0.000 0.631 248 A CB -0.451 18.558 19.000 0.016 0.000 0.814 248 A HN 0.007 8.164 8.150 0.011 0.000 0.446 249 A N -2.634 120.218 122.820 0.052 0.000 1.872 249 A HA -0.069 4.296 4.320 0.076 0.000 0.214 249 A C 0.103 177.729 177.584 0.069 0.000 1.187 249 A CA 1.528 53.612 52.037 0.078 0.000 0.614 249 A CB 0.485 19.558 19.000 0.122 0.000 0.826 249 A HN -0.541 7.603 8.150 0.048 0.035 0.442 250 L N -2.901 118.349 121.223 0.045 0.000 2.676 250 L HA 0.199 4.561 4.340 0.036 0.000 0.262 250 L C -1.912 174.981 176.870 0.038 0.000 0.932 250 L CA 1.040 55.889 54.840 0.014 0.000 0.932 250 L CB 1.974 43.985 42.059 -0.080 0.000 1.355 250 L HN -0.861 7.396 8.230 0.046 0.000 0.421 251 H N 7.344 126.384 119.070 -0.050 0.000 2.917 251 H HA 0.165 4.685 4.556 -0.060 0.000 0.279 251 H C 0.340 175.641 175.328 -0.044 0.000 1.211 251 H CA -0.440 55.580 56.048 -0.047 0.000 1.534 251 H CB 0.545 30.288 29.762 -0.031 0.000 1.581 251 H HN 0.191 8.537 8.280 0.110 0.000 0.510 252 G N 5.938 114.614 108.800 -0.207 0.000 2.574 252 G HA2 -0.292 3.562 3.960 -0.177 0.000 0.286 252 G HA3 -0.292 3.540 3.960 -0.214 0.000 0.286 252 G C -0.888 173.975 174.900 -0.062 0.000 1.212 252 G CA -0.156 44.842 45.100 -0.170 0.000 0.979 252 G HN 0.137 8.296 8.290 -0.219 0.000 0.557 253 G N -0.332 108.447 108.800 -0.034 0.000 2.697 253 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.240 253 G HA3 -0.268 3.695 3.960 0.005 0.000 0.240 253 G C -0.032 174.856 174.900 -0.020 0.000 1.346 253 G CA -0.302 44.792 45.100 -0.010 0.000 0.887 253 G HN -0.057 8.208 8.290 -0.042 0.000 0.569 254 I N 3.067 123.632 120.570 -0.009 0.000 2.191 254 I HA 0.032 4.192 4.170 -0.016 0.000 0.289 254 I C -0.442 175.670 176.117 -0.008 0.000 1.141 254 I CA -0.209 61.085 61.300 -0.010 0.000 1.430 254 I CB -1.903 36.094 38.000 -0.003 0.000 1.497 254 I HN 0.021 8.231 8.210 -0.001 0.000 0.636 255 R N 6.291 126.779 120.500 -0.019 0.000 2.527 255 R HA 0.209 4.546 4.340 -0.005 0.000 0.243 255 R C -0.363 175.930 176.300 -0.013 0.000 1.206 255 R CA -1.740 54.349 56.100 -0.018 0.000 1.134 255 R CB 0.443 30.716 30.300 -0.045 0.000 1.347 255 R HN -0.497 7.710 8.270 -0.029 0.046 0.580 256 I N -4.132 116.436 120.570 -0.003 0.000 2.872 256 I HA -0.118 4.063 4.170 0.018 0.000 0.291 256 I C -1.058 175.058 176.117 -0.002 0.000 1.216 256 I CA 1.052 62.359 61.300 0.013 0.000 1.424 256 I CB 0.274 38.303 38.000 0.048 0.000 1.351 256 I HN 0.087 8.296 8.210 -0.000 0.000 0.592 257 S N 2.492 118.196 115.700 0.007 0.000 3.082 257 S HA 0.189 4.655 4.470 -0.006 0.000 0.253 257 S C -1.997 172.611 174.600 0.012 0.000 0.961 257 S CA -0.173 58.028 58.200 0.001 0.000 1.129 257 S CB 1.074 64.270 63.200 -0.006 0.000 1.083 257 S HN 0.306 8.624 8.310 0.013 0.000 0.605 258 D N -0.434 119.981 120.400 0.025 0.000 2.964 258 D HA 0.663 5.516 4.640 0.024 -0.199 0.234 258 D C -0.896 175.430 176.300 0.045 0.000 1.223 258 D CA -0.695 53.322 54.000 0.028 0.000 0.889 258 D CB 2.926 43.739 40.800 0.023 0.000 1.609 258 D HN -0.569 7.756 8.370 0.031 0.064 0.523 259 Q N 0.379 120.206 119.800 0.045 0.000 2.553 259 Q HA 0.398 4.774 4.340 0.060 0.000 0.293 259 Q C -0.336 175.685 176.000 0.035 0.000 1.038 259 Q CA -1.770 54.066 55.803 0.055 0.000 0.777 259 Q CB 4.200 32.989 28.738 0.084 0.000 1.487 259 Q HN 0.378 8.669 8.270 0.035 0.000 0.426 260 T N -1.015 113.556 114.554 0.028 0.000 2.884 260 T HA 0.070 4.430 4.350 0.016 0.000 0.298 260 T C -0.284 174.424 174.700 0.014 0.000 0.998 260 T CA 0.172 62.282 62.100 0.017 0.000 1.124 260 T CB 0.338 69.211 68.868 0.009 0.000 0.931 260 T HN 0.194 8.453 8.240 0.031 0.000 0.531 261 T N 4.121 118.682 114.554 0.011 0.000 2.771 261 T HA 0.016 4.537 4.350 0.011 -0.165 0.291 261 T C -0.899 173.804 174.700 0.005 0.000 0.954 261 T CA -0.795 61.310 62.100 0.009 0.000 1.045 261 T CB 0.905 69.778 68.868 0.008 0.000 0.917 261 T HN 0.015 8.261 8.240 0.010 0.000 0.484 262 N N 7.579 126.281 118.700 0.004 0.000 2.238 262 N HA 0.276 5.017 4.740 0.000 0.000 0.302 262 N C -2.274 173.236 175.510 0.000 0.000 1.072 262 N CA -1.075 51.976 53.050 0.001 0.000 0.792 262 N CB 2.808 41.295 38.487 -0.001 0.000 1.425 262 N HN -0.083 8.300 8.380 0.005 0.000 0.478 263 S N 3.229 118.928 115.700 -0.001 0.000 2.619 263 S HA 0.581 5.270 4.470 -0.002 -0.220 0.280 263 S C -1.479 173.119 174.600 -0.003 0.000 1.150 263 S CA -0.726 57.473 58.200 -0.002 0.000 0.978 263 S CB 2.607 65.806 63.200 -0.001 0.000 1.041 263 S HN 0.207 8.516 8.310 -0.001 0.000 0.485 264 V N 4.566 124.478 119.914 -0.004 0.000 2.864 264 V HA 0.350 4.468 4.120 -0.004 0.000 0.314 264 V C -0.913 175.179 176.094 -0.004 0.000 1.073 264 V CA -2.749 59.548 62.300 -0.004 0.000 0.956 264 V CB 3.113 34.932 31.823 -0.005 0.000 1.023 264 V HN 0.819 8.894 8.190 -0.004 0.113 0.435 265 E N 4.944 125.142 120.200 -0.003 0.000 2.066 265 E HA 0.019 4.367 4.350 -0.003 0.000 0.207 265 E C -0.405 176.193 176.600 -0.003 0.000 0.937 265 E CA 1.625 58.023 56.400 -0.003 0.000 0.906 265 E CB 0.393 30.091 29.700 -0.002 0.000 0.986 265 E HN 0.384 8.742 8.360 -0.003 0.000 0.490 266 T N 0.080 114.632 114.554 -0.002 0.000 2.794 266 T HA 0.650 5.216 4.350 -0.002 -0.217 0.280 266 T C -0.577 174.122 174.700 -0.001 0.000 0.987 266 T CA -0.874 61.225 62.100 -0.002 0.000 0.993 266 T CB 0.750 69.618 68.868 -0.001 0.000 0.939 266 T HN -0.219 8.019 8.240 -0.002 0.000 0.449 267 V N 9.055 128.969 119.914 -0.001 0.000 2.525 267 V HA 0.399 4.520 4.120 0.001 0.000 0.299 267 V C -2.879 173.218 176.094 0.004 0.000 1.034 267 V CA -1.500 60.800 62.300 0.001 0.000 0.863 267 V CB 3.481 35.304 31.823 -0.001 0.000 0.999 267 V HN 0.790 8.979 8.190 -0.001 0.000 0.423 268 V N 9.643 129.561 119.914 0.006 0.000 2.588 268 V HA 0.968 5.336 4.120 0.011 -0.241 0.304 268 V C -0.815 175.288 176.094 0.014 0.000 1.042 268 V CA -2.769 59.536 62.300 0.010 0.000 0.877 268 V CB 3.490 35.317 31.823 0.007 0.000 0.996 268 V HN 0.102 8.295 8.190 0.005 0.000 0.425 269 G N 7.650 116.462 108.800 0.021 0.000 2.416 269 G HA2 0.394 4.368 3.960 0.024 0.000 0.324 269 G HA3 0.394 4.377 3.960 0.039 0.000 0.324 269 G C -2.867 172.047 174.900 0.024 0.000 1.194 269 G CA -0.925 44.191 45.100 0.027 0.000 0.922 269 G HN 0.855 9.158 8.290 0.021 0.000 0.467 270 K N 6.430 126.842 120.400 0.020 0.000 2.545 270 K HA 0.406 4.892 4.320 0.017 -0.156 0.252 270 K C -0.138 176.470 176.600 0.014 0.000 0.948 270 K CA -1.812 54.485 56.287 0.015 0.000 0.827 270 K CB 2.288 34.794 32.500 0.010 0.000 1.128 270 K HN -0.412 7.850 8.250 0.019 0.000 0.429 271 G N 7.699 116.508 108.800 0.015 0.000 2.788 271 G HA2 -0.368 3.643 3.960 0.011 0.000 0.249 271 G HA3 -0.368 3.597 3.960 0.008 0.000 0.249 271 G C 0.058 174.965 174.900 0.012 0.000 1.008 271 G CA 0.094 45.200 45.100 0.011 0.000 1.220 271 G HN 0.135 8.435 8.290 0.017 0.000 0.506 272 E N -1.652 118.556 120.200 0.014 0.000 2.637 272 E HA -0.618 3.844 4.350 0.012 -0.105 0.265 272 E C -0.805 175.807 176.600 0.020 0.000 1.073 272 E CA 0.875 57.282 56.400 0.011 0.000 0.778 272 E CB -0.919 28.780 29.700 -0.001 0.000 1.362 272 E HN 0.602 8.861 8.360 0.017 0.111 0.413 273 S N -1.236 114.486 115.700 0.037 0.000 2.584 273 S HA 0.062 4.557 4.470 0.041 0.000 0.273 273 S C -0.703 173.958 174.600 0.103 0.000 1.311 273 S CA 0.900 59.133 58.200 0.055 0.000 1.034 273 S CB 0.942 64.173 63.200 0.052 0.000 0.939 273 S HN -0.535 7.780 8.310 0.037 0.017 0.513 274 R N 2.702 123.283 120.500 0.137 0.000 2.437 274 R HA 0.584 5.296 4.340 0.353 -0.161 0.310 274 R C -0.850 175.669 176.300 0.365 0.000 0.955 274 R CA -0.961 55.313 56.100 0.291 0.000 0.851 274 R CB 2.028 32.437 30.300 0.181 0.000 1.161 274 R HN 0.251 8.580 8.270 0.099 0.000 0.446 275 V N 4.305 124.466 119.914 0.411 0.000 2.623 275 V HA 0.342 4.573 4.120 0.186 0.000 0.304 275 V C -2.630 173.421 176.094 -0.073 0.000 1.054 275 V CA -2.078 60.325 62.300 0.172 0.000 0.882 275 V CB 3.034 34.901 31.823 0.073 0.000 1.002 275 V HN 0.676 9.172 8.190 0.510 0.000 0.424 276 L N 8.965 130.160 121.223 -0.048 0.000 2.349 276 L HA 0.666 4.878 4.340 -0.513 -0.179 0.278 276 L C -1.159 175.669 176.870 -0.070 0.000 0.996 276 L CA -1.424 53.276 54.840 -0.233 0.000 0.825 276 L CB 2.142 44.159 42.059 -0.070 0.000 1.243 276 L HN 0.280 8.575 8.230 0.109 0.000 0.412 277 I N 6.182 126.686 120.570 -0.110 0.000 2.371 277 I HA 0.239 4.394 4.170 -0.024 0.000 0.282 277 I C -1.704 174.382 176.117 -0.052 0.000 1.031 277 I CA -0.647 60.620 61.300 -0.054 0.000 1.180 277 I CB -0.249 37.720 38.000 -0.051 0.000 1.336 277 I HN 1.099 9.088 8.210 -0.183 0.111 0.467 278 G N 6.095 114.880 108.800 -0.025 0.000 2.347 278 G HA2 -0.103 3.852 3.960 -0.009 0.000 0.224 278 G HA3 -0.103 3.991 3.960 -0.028 -0.151 0.224 278 G C -2.050 172.843 174.900 -0.012 0.000 1.318 278 G CA -0.243 44.846 45.100 -0.018 0.000 1.016 278 G HN -0.056 8.230 8.290 -0.008 0.000 0.469 279 N N 3.107 121.803 118.700 -0.008 0.000 2.372 279 N HA 0.241 4.919 4.740 -0.102 0.000 0.285 279 N C -2.021 173.441 175.510 -0.080 0.000 1.008 279 N CA -0.697 52.315 53.050 -0.063 0.000 0.880 279 N CB 2.475 40.964 38.487 0.002 0.000 1.239 279 N HN 0.079 8.466 8.380 0.012 0.000 0.484 280 E N 4.109 124.197 120.200 -0.187 0.000 2.145 280 E HA 0.416 4.860 4.350 -0.105 -0.158 0.270 280 E C -1.282 175.153 176.600 -0.274 0.000 0.906 280 E CA -1.408 54.881 56.400 -0.185 0.000 0.761 280 E CB 1.624 31.166 29.700 -0.263 0.000 1.116 280 E HN 0.429 8.669 8.360 -0.199 0.000 0.408 281 Y N 6.894 127.158 120.300 -0.061 0.000 2.328 281 Y HA 0.135 4.687 4.550 0.003 0.000 0.337 281 Y C -0.154 175.719 175.900 -0.044 0.000 0.966 281 Y CA -0.912 57.172 58.100 -0.027 0.000 1.136 281 Y CB 1.280 39.730 38.460 -0.016 0.000 1.170 281 Y HN 0.957 9.233 8.280 0.169 0.106 0.470 282 G N 4.140 112.998 108.800 0.097 0.000 3.211 282 G HA2 -0.391 3.614 3.960 0.074 0.000 0.206 282 G HA3 -0.391 3.590 3.960 0.034 0.000 0.206 282 G C -0.337 174.580 174.900 0.028 0.000 1.418 282 G CA -0.170 44.962 45.100 0.054 0.000 0.958 282 G HN 0.607 8.953 8.290 0.094 0.000 0.567 283 G N 1.917 110.674 108.800 -0.072 0.000 2.140 283 G HA2 -0.313 3.467 3.960 -0.300 0.000 0.211 283 G HA3 -0.313 3.758 3.960 0.185 0.000 0.211 283 G C -0.919 173.886 174.900 -0.158 0.000 1.013 283 G CA 0.026 45.085 45.100 -0.070 0.000 0.705 283 G HN 0.124 8.597 8.290 -0.149 -0.272 0.508 284 K N -2.302 117.968 120.400 -0.218 0.000 2.517 284 K HA 0.503 4.900 4.320 -0.111 -0.143 0.210 284 K C 0.424 176.902 176.600 -0.204 0.000 1.166 284 K CA -1.191 55.005 56.287 -0.152 0.000 1.030 284 K CB 1.148 33.614 32.500 -0.057 0.000 0.974 284 K HN -0.701 7.545 8.250 -0.210 -0.123 0.585 285 G N 0.270 108.903 108.800 -0.278 0.000 2.499 285 G HA2 -0.104 3.785 3.960 -0.118 0.000 0.213 285 G HA3 -0.104 3.758 3.960 -0.163 0.000 0.213 285 G C -0.135 174.682 174.900 -0.138 0.000 1.230 285 G CA 1.244 46.236 45.100 -0.179 0.000 0.813 285 G HN -0.527 7.853 8.290 -0.383 -0.320 0.542 286 F N 0.877 120.582 119.950 -0.409 0.000 2.317 286 F HA 0.124 4.582 4.527 -0.115 0.000 0.293 286 F C -1.116 174.654 175.800 -0.049 0.000 1.085 286 F CA 0.342 58.213 58.000 -0.216 0.000 1.390 286 F CB 2.326 41.221 39.000 -0.175 0.000 1.077 286 F HN -0.329 8.093 8.300 -0.399 -0.361 0.517 287 W N -4.446 116.852 121.300 -0.002 0.000 2.578 287 W HA 0.367 4.872 4.660 -0.259 0.000 0.346 287 W C -2.525 173.984 176.519 -0.016 0.000 1.075 287 W CA -1.654 55.641 57.345 -0.084 0.000 1.233 287 W CB 1.872 31.340 29.460 0.014 0.000 1.358 287 W HN -0.562 7.163 8.180 -0.758 0.000 0.574 288 D N -1.882 118.675 120.400 0.261 0.000 2.725 288 D HA -0.079 4.736 4.640 0.292 0.000 0.292 288 D C -1.080 175.332 176.300 0.188 0.000 1.288 288 D CA -0.461 53.690 54.000 0.252 0.000 0.784 288 D CB 2.187 43.155 40.800 0.280 0.000 1.308 288 D HN -0.338 8.167 8.370 0.225 0.000 0.429 289 N N -0.628 118.164 118.700 0.154 0.000 2.244 289 N HA -0.142 4.636 4.740 0.064 0.000 0.189 289 N C -0.955 174.599 175.510 0.073 0.000 1.047 289 N CA 0.697 53.787 53.050 0.065 0.000 0.870 289 N CB 0.993 39.491 38.487 0.019 0.000 1.041 289 N HN 0.197 8.697 8.380 0.200 0.000 0.448 290 H N -1.289 117.667 119.070 -0.190 0.000 3.235 290 H HA 0.114 4.627 4.556 -0.072 0.000 0.324 290 H C -1.760 173.343 175.328 -0.376 0.000 1.059 290 H CA -0.245 55.693 56.048 -0.183 0.000 1.497 290 H CB 0.640 30.315 29.762 -0.145 0.000 1.986 290 H HN -0.339 7.782 8.280 -0.266 0.000 0.444 291 H N 4.946 123.863 119.070 -0.254 0.000 3.196 291 H HA 0.204 4.530 4.556 -0.383 0.000 0.303 291 H C -0.133 175.038 175.328 -0.262 0.000 1.605 291 H CA -1.245 54.645 56.048 -0.263 0.000 1.351 291 H CB 2.718 32.458 29.762 -0.035 0.000 1.860 291 H HN 0.425 8.707 8.280 0.003 0.000 0.697 292 H N 0.812 119.945 119.070 0.106 0.000 2.982 292 H HA 0.159 4.700 4.556 -0.025 0.000 0.261 292 H C -0.499 174.916 175.328 0.144 0.000 1.603 292 H CA -0.243 55.846 56.048 0.068 0.000 1.398 292 H CB -1.544 28.258 29.762 0.067 0.000 1.693 292 H HN 0.398 8.900 8.280 0.370 0.000 0.535 293 H N 3.133 122.260 119.070 0.095 0.000 3.004 293 H HA 0.227 4.745 4.556 -0.062 0.000 0.267 293 H C -0.056 175.284 175.328 0.020 0.000 1.165 293 H CA -0.730 55.326 56.048 0.013 0.000 1.450 293 H CB -0.263 29.506 29.762 0.012 0.000 1.488 293 H HN 0.003 8.415 8.280 0.276 0.034 0.478 294 H N 2.580 121.600 119.070 -0.083 0.000 2.648 294 H HA 0.104 4.542 4.556 -0.197 0.000 0.265 294 H C -0.561 174.621 175.328 -0.243 0.000 0.961 294 H CA -0.074 55.843 56.048 -0.219 0.000 1.185 294 H CB 0.342 29.938 29.762 -0.277 0.000 1.449 294 H HN 0.753 8.727 8.280 -0.511 0.000 0.523 295 H N 0.000 118.996 119.070 -0.123 0.000 2.539 295 H HA 0.000 4.565 4.556 0.015 0.000 0.296 295 H CA 0.000 56.023 56.048 -0.042 0.000 1.023 295 H CB 0.000 29.708 29.762 -0.090 0.000 1.292 295 H HN 0.000 8.054 8.280 -0.315 0.038 0.496