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 2ke1_1_A DATA FIRST_RESID 289 DATA SEQUENCE GAMAQKNEDE CAVCRDGGEL ICCDGCPRAF HLACLSPPLR EIPSGTWRCS DATA SEQUENCE SCLQATVQEV QPRAEE 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 289 G HA2 0.000 nan 3.960 nan 0.000 0.244 289 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 289 G C 0.000 174.902 174.900 0.004 0.000 0.946 289 G CA 0.000 45.102 45.100 0.003 0.000 0.502 290 A N 1.519 124.342 122.820 0.004 0.000 2.363 290 A HA 0.336 4.659 4.320 0.005 0.000 0.270 290 A C 0.704 178.291 177.584 0.006 0.000 1.121 290 A CA -0.565 51.475 52.037 0.005 0.000 0.800 290 A CB 0.720 19.723 19.000 0.005 0.000 1.052 290 A HN 0.047 8.199 8.150 0.004 0.000 0.493 291 M N 3.040 122.645 119.600 0.008 0.000 3.436 291 M HA 0.002 4.487 4.480 0.008 0.000 0.240 291 M C -0.546 175.760 176.300 0.010 0.000 1.469 291 M CA -1.389 53.917 55.300 0.009 0.000 1.622 291 M CB -3.203 29.404 32.600 0.011 0.000 1.098 291 M HN 0.508 8.802 8.290 0.008 0.000 0.568 292 A N 3.622 126.447 122.820 0.008 0.000 2.915 292 A HA 0.030 4.355 4.320 0.008 0.000 0.292 292 A C -0.165 177.424 177.584 0.009 0.000 1.632 292 A CA -0.318 51.724 52.037 0.008 0.000 1.337 292 A CB -0.382 18.621 19.000 0.005 0.000 1.111 292 A HN 0.167 8.271 8.150 0.007 0.050 0.569 293 Q N 2.514 122.321 119.800 0.012 0.000 2.471 293 Q HA -0.020 4.328 4.340 0.014 0.000 0.223 293 Q C -0.342 175.665 176.000 0.011 0.000 1.045 293 Q CA -0.119 55.693 55.803 0.015 0.000 0.956 293 Q CB 0.974 29.727 28.738 0.024 0.000 1.249 293 Q HN -0.160 8.098 8.270 0.014 0.020 0.549 294 K N 1.149 121.556 120.400 0.011 0.000 2.371 294 K HA 0.282 4.603 4.320 0.002 0.000 0.251 294 K C -1.969 174.633 176.600 0.004 0.000 0.934 294 K CA -0.903 55.386 56.287 0.004 0.000 0.798 294 K CB 1.830 34.329 32.500 -0.001 0.000 1.204 294 K HN 0.254 8.513 8.250 0.015 0.000 0.427 295 N N 2.380 121.076 118.700 -0.006 0.000 2.258 295 N HA 0.376 5.293 4.740 -0.008 -0.182 0.299 295 N C -0.746 174.741 175.510 -0.038 0.000 1.047 295 N CA -1.081 51.960 53.050 -0.014 0.000 0.814 295 N CB 2.811 41.293 38.487 -0.008 0.000 1.413 295 N HN 0.187 8.562 8.380 -0.009 0.000 0.478 296 E N 2.313 122.475 120.200 -0.064 0.000 2.360 296 E HA -0.127 4.184 4.350 -0.065 0.000 0.269 296 E C -0.481 176.064 176.600 -0.091 0.000 1.022 296 E CA 0.728 57.077 56.400 -0.085 0.000 0.887 296 E CB 0.573 30.196 29.700 -0.129 0.000 0.990 296 E HN 0.486 8.805 8.360 -0.067 0.000 0.426 297 D N 0.757 121.114 120.400 -0.072 0.000 2.340 297 D HA -0.043 4.556 4.640 -0.068 0.000 0.220 297 D C -0.832 175.422 176.300 -0.077 0.000 1.039 297 D CA 0.976 54.937 54.000 -0.065 0.000 0.866 297 D CB 0.488 41.264 40.800 -0.039 0.000 0.913 297 D HN 0.189 8.524 8.370 -0.060 0.000 0.523 298 E N -2.961 117.179 120.200 -0.100 0.000 2.248 298 E HA 0.307 4.787 4.350 -0.080 -0.178 0.267 298 E C -1.538 174.953 176.600 -0.183 0.000 0.877 298 E CA -2.662 53.677 56.400 -0.102 0.000 0.759 298 E CB 2.200 31.863 29.700 -0.061 0.000 1.182 298 E HN -0.852 7.355 8.360 -0.107 0.089 0.418 299 C N 3.089 122.256 119.300 -0.220 0.000 2.653 299 C HA 0.300 4.715 4.460 -0.409 -0.200 0.421 299 C C 1.523 176.387 174.990 -0.210 0.000 1.334 299 C CA -0.485 58.354 59.018 -0.298 0.000 1.885 299 C CB 1.039 28.590 27.740 -0.314 0.000 2.645 299 C HN 0.786 8.854 8.230 -0.163 0.065 0.601 300 A N 8.883 131.469 122.820 -0.390 0.000 2.121 300 A HA -0.198 4.005 4.320 -0.196 0.000 0.218 300 A C 0.551 178.131 177.584 -0.006 0.000 1.154 300 A CA 2.203 54.080 52.037 -0.267 0.000 0.679 300 A CB -0.260 18.425 19.000 -0.525 0.000 0.795 300 A HN 0.825 8.550 8.150 -0.708 0.000 0.458 301 V N -1.696 118.273 119.914 0.091 0.000 2.283 301 V HA -0.337 3.882 4.120 0.164 0.000 0.239 301 V C 1.141 177.298 176.094 0.106 0.000 1.035 301 V CA 3.423 65.819 62.300 0.159 0.000 1.018 301 V CB 0.537 32.499 31.823 0.232 0.000 0.658 301 V HN -0.401 7.769 8.190 0.063 0.058 0.459 302 C N -5.807 113.564 119.300 0.119 0.000 3.243 302 C HA 0.477 4.977 4.460 0.067 0.000 0.286 302 C C -0.273 174.760 174.990 0.071 0.000 1.373 302 C CA -1.743 57.330 59.018 0.091 0.000 1.749 302 C CB 1.364 29.163 27.740 0.098 0.000 2.313 302 C HN -0.349 7.976 8.230 0.160 0.000 0.644 303 R N -1.527 119.002 120.500 0.048 0.000 3.627 303 R HA -0.403 4.067 4.340 -0.023 -0.144 0.281 303 R C -1.201 175.128 176.300 0.048 0.000 1.140 303 R CA 0.795 56.905 56.100 0.016 0.000 0.761 303 R CB -3.407 26.896 30.300 0.005 0.000 1.181 303 R HN 0.264 8.421 8.270 0.037 0.136 0.472 304 D N -2.678 117.801 120.400 0.133 0.000 2.385 304 D HA 0.142 4.842 4.640 0.100 0.000 0.254 304 D C -0.657 175.764 176.300 0.202 0.000 1.053 304 D CA -1.963 52.151 54.000 0.189 0.000 0.992 304 D CB 3.093 44.024 40.800 0.219 0.000 1.145 304 D HN -0.714 7.739 8.370 0.184 0.027 0.523 305 G N -1.738 107.164 108.800 0.170 0.000 2.795 305 G HA2 0.408 4.490 3.960 0.012 0.000 0.267 305 G HA3 0.408 4.402 3.960 0.057 0.000 0.267 305 G C -1.353 173.680 174.900 0.222 0.000 1.362 305 G CA -1.570 43.594 45.100 0.106 0.000 1.048 305 G HN 0.018 8.394 8.290 0.143 0.000 0.547 306 G N -0.595 108.267 108.800 0.104 0.000 2.715 306 G HA2 -0.386 3.610 3.960 0.059 0.000 0.221 306 G HA3 -0.386 3.667 3.960 0.154 0.000 0.221 306 G C -0.573 174.375 174.900 0.079 0.000 1.204 306 G CA -0.028 45.137 45.100 0.107 0.000 1.063 306 G HN 0.228 8.544 8.290 0.042 0.000 0.586 307 E N 4.879 125.160 120.200 0.135 0.000 1.791 307 E HA 0.043 4.409 4.350 0.026 0.000 0.263 307 E C -1.009 175.612 176.600 0.034 0.000 1.213 307 E CA -0.527 55.922 56.400 0.082 0.000 0.991 307 E CB -1.146 28.607 29.700 0.089 0.000 1.068 307 E HN 0.178 8.650 8.360 0.187 0.000 0.417 308 L N 2.365 123.545 121.223 -0.072 0.000 2.334 308 L HA 0.823 5.255 4.340 -0.238 -0.235 0.275 308 L C 0.053 176.840 176.870 -0.138 0.000 1.036 308 L CA -1.708 53.035 54.840 -0.162 0.000 0.807 308 L CB 2.348 44.300 42.059 -0.179 0.000 1.231 308 L HN -0.338 7.861 8.230 -0.051 0.000 0.438 309 I N 2.890 123.358 120.570 -0.170 0.000 2.468 309 I HA 0.298 4.340 4.170 -0.214 0.000 0.284 309 I C -1.884 174.127 176.117 -0.177 0.000 1.038 309 I CA -1.345 59.791 61.300 -0.273 0.000 1.083 309 I CB 2.285 39.965 38.000 -0.532 0.000 1.223 309 I HN 0.896 8.980 8.210 -0.145 0.039 0.443 310 C N 9.611 128.893 119.300 -0.030 0.000 2.366 310 C HA 0.437 5.232 4.460 0.254 -0.182 0.345 310 C C -0.774 174.473 174.990 0.429 0.000 1.209 310 C CA -1.537 57.588 59.018 0.178 0.000 2.050 310 C CB 0.985 28.770 27.740 0.075 0.000 2.359 310 C HN 0.219 8.413 8.230 -0.059 0.000 0.527 311 C N 7.785 127.448 119.300 0.606 0.000 2.657 311 C HA 0.036 5.140 4.460 0.838 -0.141 0.404 311 C C 0.054 175.202 174.990 0.265 0.000 1.291 311 C CA 0.396 59.736 59.018 0.538 0.000 2.218 311 C CB 1.643 29.575 27.740 0.320 0.000 2.687 311 C HN 0.095 8.652 8.230 0.545 0.000 0.634 312 D N 5.422 125.937 120.400 0.192 0.000 2.081 312 D HA -0.219 4.490 4.640 0.115 0.000 0.194 312 D C 0.989 177.332 176.300 0.072 0.000 0.986 312 D CA 2.784 56.850 54.000 0.111 0.000 0.837 312 D CB 0.406 41.253 40.800 0.078 0.000 0.985 312 D HN 0.570 8.955 8.370 0.199 0.105 0.448 313 G N -3.063 105.763 108.800 0.044 0.000 2.650 313 G HA2 -0.077 3.899 3.960 0.026 0.000 0.214 313 G HA3 -0.077 3.890 3.960 0.010 0.000 0.214 313 G C -0.589 174.332 174.900 0.034 0.000 1.136 313 G CA 0.109 45.225 45.100 0.027 0.000 0.789 313 G HN 0.182 8.490 8.290 0.030 0.000 0.536 314 C N 0.946 120.281 119.300 0.058 0.000 2.408 314 C HA 0.473 4.958 4.460 0.042 0.000 0.321 314 C C -1.664 173.375 174.990 0.081 0.000 1.245 314 C CA -3.375 55.681 59.018 0.065 0.000 1.523 314 C CB 2.118 29.906 27.740 0.079 0.000 2.178 314 C HN -0.710 7.518 8.230 0.076 0.048 0.488 315 P HA -0.080 4.567 4.420 0.029 -0.210 0.228 315 P C -0.678 176.614 177.300 -0.013 0.000 1.151 315 P CA 0.337 63.448 63.100 0.019 0.000 0.770 315 P CB 0.447 32.145 31.700 -0.002 0.000 0.786 316 R N -1.842 118.643 120.500 -0.026 0.000 2.522 316 R HA -0.118 4.310 4.340 -0.247 -0.237 0.284 316 R C -1.126 175.036 176.300 -0.231 0.000 1.032 316 R CA 0.734 56.710 56.100 -0.207 0.000 1.049 316 R CB 0.611 30.737 30.300 -0.289 0.000 0.956 316 R HN -0.279 7.938 8.270 0.023 0.066 0.422 317 A N 2.710 125.290 122.820 -0.400 0.000 2.340 317 A HA 0.512 4.963 4.320 -0.041 -0.156 0.331 317 A C -1.574 175.679 177.584 -0.552 0.000 1.140 317 A CA -1.759 50.103 52.037 -0.291 0.000 0.801 317 A CB 3.211 22.102 19.000 -0.182 0.000 1.234 317 A HN 0.235 8.140 8.150 -0.408 0.000 0.469 318 F N -2.086 117.785 119.950 -0.132 0.000 2.611 318 F HA 0.343 4.789 4.527 -0.135 0.000 0.324 318 F C -0.159 175.492 175.800 -0.249 0.000 1.061 318 F CA -1.774 56.144 58.000 -0.137 0.000 0.954 318 F CB 4.617 43.625 39.000 0.014 0.000 1.301 318 F HN 0.314 8.612 8.300 0.099 0.061 0.482 319 H N 0.350 119.520 119.070 0.166 0.000 2.511 319 H HA 0.495 5.289 4.556 0.023 -0.225 0.346 319 H C 1.740 177.094 175.328 0.043 0.000 1.128 319 H CA -0.619 55.467 56.048 0.064 0.000 1.342 319 H CB 1.475 31.266 29.762 0.047 0.000 1.470 319 H HN -0.163 8.238 8.280 0.201 0.000 0.546 320 L N 4.523 125.821 121.223 0.125 0.000 1.971 320 L HA -0.452 3.872 4.340 -0.028 0.000 0.215 320 L C 1.610 178.510 176.870 0.051 0.000 1.072 320 L CA 4.505 59.364 54.840 0.032 0.000 0.758 320 L CB -0.363 41.699 42.059 0.006 0.000 0.889 320 L HN 0.425 8.744 8.230 0.148 0.000 0.433 321 A N -3.884 118.974 122.820 0.063 0.000 2.014 321 A HA -0.192 4.147 4.320 0.032 0.000 0.218 321 A C 0.734 178.357 177.584 0.066 0.000 1.163 321 A CA 2.193 54.258 52.037 0.045 0.000 0.652 321 A CB -0.791 18.223 19.000 0.022 0.000 0.808 321 A HN 0.115 8.308 8.150 0.072 0.000 0.449 322 C N -2.458 116.911 119.300 0.115 0.000 2.448 322 C HA -0.006 4.512 4.460 0.098 0.000 0.280 322 C C 0.839 175.905 174.990 0.127 0.000 1.398 322 C CA 0.470 59.570 59.018 0.137 0.000 1.774 322 C CB -1.443 26.432 27.740 0.225 0.000 1.888 322 C HN -0.148 8.048 8.230 0.154 0.127 0.519 323 L N -1.487 119.799 121.223 0.106 0.000 2.473 323 L HA -0.140 4.215 4.340 0.026 0.000 0.268 323 L C -0.750 176.138 176.870 0.030 0.000 1.215 323 L CA 0.570 55.435 54.840 0.042 0.000 0.823 323 L CB 0.764 42.832 42.059 0.015 0.000 1.099 323 L HN -0.643 7.627 8.230 0.112 0.027 0.483 324 S N 0.993 116.695 115.700 0.003 0.000 2.789 324 S HA 0.367 4.911 4.470 0.015 -0.065 0.286 324 S C -1.919 172.676 174.600 -0.009 0.000 1.153 324 S CA -2.992 55.211 58.200 0.006 0.000 1.084 324 S CB 0.728 63.934 63.200 0.010 0.000 1.036 324 S HN 0.334 8.626 8.310 -0.030 0.000 0.484 325 P HA 0.318 4.747 4.420 0.015 0.000 0.275 325 P C -2.739 174.582 177.300 0.034 0.000 1.227 325 P CA -1.231 61.881 63.100 0.019 0.000 0.781 325 P CB -0.655 31.057 31.700 0.021 0.000 0.906 326 P HA -0.020 4.578 4.420 0.034 -0.157 0.276 326 P C -0.976 176.340 177.300 0.026 0.000 1.235 326 P CA -0.755 62.364 63.100 0.030 0.000 0.772 326 P CB 0.876 32.592 31.700 0.025 0.000 0.871 327 L N 3.765 124.995 121.223 0.013 0.000 2.367 327 L HA 0.006 4.353 4.340 0.013 0.000 0.275 327 L C 0.519 177.381 176.870 -0.014 0.000 1.129 327 L CA -0.496 54.338 54.840 -0.010 0.000 0.839 327 L CB -0.131 41.879 42.059 -0.082 0.000 1.133 327 L HN -0.173 8.062 8.230 0.008 0.000 0.453 328 R N 2.465 122.960 120.500 -0.008 0.000 2.282 328 R HA 0.059 4.395 4.340 -0.007 0.000 0.195 328 R C -0.592 175.698 176.300 -0.016 0.000 0.909 328 R CA 0.450 56.545 56.100 -0.008 0.000 1.039 328 R CB 0.994 31.294 30.300 -0.001 0.000 1.015 328 R HN 0.310 8.579 8.270 -0.002 0.000 0.513 329 E N -0.886 119.300 120.200 -0.024 0.000 2.390 329 E HA 0.090 4.421 4.350 -0.030 0.000 0.277 329 E C -1.722 174.848 176.600 -0.050 0.000 0.939 329 E CA -1.302 55.081 56.400 -0.029 0.000 0.769 329 E CB 2.160 31.852 29.700 -0.014 0.000 1.251 329 E HN -0.452 7.852 8.360 -0.022 0.042 0.450 330 I N 2.198 122.733 120.570 -0.058 0.000 2.533 330 I HA 0.073 4.157 4.170 -0.143 0.000 0.284 330 I C -0.996 175.092 176.117 -0.049 0.000 1.109 330 I CA -2.693 58.555 61.300 -0.086 0.000 1.412 330 I CB -0.755 37.198 38.000 -0.078 0.000 1.396 330 I HN 0.180 8.363 8.210 -0.045 0.000 0.543 331 P HA 0.222 4.663 4.420 0.035 0.000 0.285 331 P C -1.455 175.869 177.300 0.041 0.000 1.259 331 P CA -0.731 62.387 63.100 0.029 0.000 0.794 331 P CB 0.680 32.453 31.700 0.121 0.000 0.940 332 S N 2.302 118.029 115.700 0.045 0.000 2.411 332 S HA 0.088 4.580 4.470 0.036 0.000 0.294 332 S C -0.222 174.414 174.600 0.060 0.000 1.115 332 S CA -0.062 58.163 58.200 0.042 0.000 1.071 332 S CB 0.086 63.303 63.200 0.027 0.000 0.967 332 S HN 0.214 8.550 8.310 0.043 0.000 0.488 333 G N 4.204 113.047 108.800 0.071 0.000 2.340 333 G HA2 -0.177 3.817 3.960 0.057 0.000 0.282 333 G HA3 -0.177 3.829 3.960 0.075 0.000 0.282 333 G C -2.246 172.717 174.900 0.106 0.000 1.312 333 G CA -0.427 44.718 45.100 0.076 0.000 0.942 333 G HN -0.027 8.302 8.290 0.066 0.000 0.495 334 T N -0.817 113.793 114.554 0.092 0.000 2.776 334 T HA 0.058 4.482 4.350 0.124 0.000 0.292 334 T C -0.910 173.872 174.700 0.137 0.000 0.921 334 T CA -0.361 61.801 62.100 0.104 0.000 1.038 334 T CB -0.068 68.832 68.868 0.053 0.000 0.910 334 T HN -0.073 8.207 8.240 0.067 0.000 0.536 335 W N 6.630 127.937 121.300 0.012 0.000 2.316 335 W HA 0.078 4.737 4.660 -0.000 0.000 0.321 335 W C -1.850 174.678 176.519 0.015 0.000 1.203 335 W CA -0.213 57.137 57.345 0.009 0.000 1.214 335 W CB 1.846 31.314 29.460 0.014 0.000 1.169 335 W HN -0.017 8.361 8.180 0.331 0.000 0.561 336 R N 5.612 125.542 120.500 -0.950 0.000 2.621 336 R HA 0.416 4.453 4.340 -0.504 0.000 0.292 336 R C -1.035 174.371 176.300 -1.490 0.000 0.969 336 R CA -1.939 53.648 56.100 -0.854 0.000 0.887 336 R CB 3.601 33.627 30.300 -0.457 0.000 1.180 336 R HN -0.092 7.412 8.270 -1.276 0.000 0.450 337 C N 2.070 120.783 119.300 -0.978 0.000 2.705 337 C HA 0.035 3.748 4.460 -1.246 0.000 0.348 337 C C 1.493 176.190 174.990 -0.489 0.000 1.386 337 C CA -1.268 57.284 59.018 -0.777 0.000 2.361 337 C CB 0.356 28.030 27.740 -0.109 0.000 2.486 337 C HN 0.162 8.074 8.230 -0.530 0.000 0.728 338 S N 1.078 116.566 115.700 -0.353 0.000 2.370 338 S HA -0.416 3.917 4.470 -0.228 0.000 0.226 338 S C 2.367 176.883 174.600 -0.141 0.000 1.033 338 S CA 4.102 62.175 58.200 -0.212 0.000 1.011 338 S CB -0.462 62.654 63.200 -0.141 0.000 0.852 338 S HN 0.382 8.452 8.310 -0.401 0.000 0.457 339 S N 1.243 116.888 115.700 -0.092 0.000 2.370 339 S HA -0.262 4.183 4.470 -0.041 0.000 0.226 339 S C 1.475 176.030 174.600 -0.075 0.000 1.033 339 S CA 2.880 61.050 58.200 -0.052 0.000 1.011 339 S CB -0.142 63.056 63.200 -0.004 0.000 0.852 339 S HN 0.056 8.322 8.310 -0.074 0.000 0.457 340 C N -0.256 118.976 119.300 -0.113 0.000 2.429 340 C HA -0.266 4.145 4.460 -0.082 0.000 0.277 340 C C 2.692 177.604 174.990 -0.130 0.000 1.262 340 C CA 3.130 62.076 59.018 -0.121 0.000 1.733 340 C CB -1.038 26.604 27.740 -0.164 0.000 2.010 340 C HN -0.400 7.659 8.230 -0.136 0.090 0.483 341 L N -1.655 119.467 121.223 -0.169 0.000 2.291 341 L HA -0.277 3.982 4.340 -0.135 0.000 0.214 341 L C 1.870 178.683 176.870 -0.095 0.000 1.120 341 L CA 2.392 57.145 54.840 -0.144 0.000 0.799 341 L CB -0.610 41.344 42.059 -0.175 0.000 0.925 341 L HN -0.292 7.733 8.230 -0.210 0.079 0.446 342 Q N -2.526 117.224 119.800 -0.084 0.000 2.392 342 Q HA -0.093 4.215 4.340 -0.053 0.000 0.203 342 Q C -0.200 175.772 176.000 -0.046 0.000 0.917 342 Q CA 0.446 56.214 55.803 -0.057 0.000 0.939 342 Q CB 0.719 29.428 28.738 -0.049 0.000 1.063 342 Q HN -0.447 7.614 8.270 -0.096 0.152 0.516 343 A N 0.233 123.022 122.820 -0.051 0.000 2.411 343 A HA 0.156 4.457 4.320 -0.031 0.000 0.251 343 A C 0.164 177.726 177.584 -0.037 0.000 1.317 343 A CA -0.153 51.860 52.037 -0.039 0.000 0.904 343 A CB -0.364 18.613 19.000 -0.039 0.000 0.993 343 A HN -0.637 7.269 8.150 -0.066 0.205 0.504 344 T N -1.240 113.291 114.554 -0.038 0.000 4.622 344 T HA -0.188 4.142 4.350 -0.033 0.000 0.223 344 T C 0.004 174.690 174.700 -0.024 0.000 0.939 344 T CA 0.018 62.099 62.100 -0.032 0.000 1.070 344 T CB -1.628 67.220 68.868 -0.033 0.000 1.391 344 T HN -0.166 7.947 8.240 -0.043 0.101 1.063 345 V N 2.397 122.298 119.914 -0.022 0.000 2.490 345 V HA -0.371 3.739 4.120 -0.016 0.000 0.250 345 V C 0.730 176.815 176.094 -0.015 0.000 1.061 345 V CA 1.947 64.237 62.300 -0.017 0.000 1.064 345 V CB -0.178 31.636 31.823 -0.015 0.000 0.670 345 V HN 0.060 8.172 8.190 -0.024 0.064 0.461 346 Q N -1.078 118.713 119.800 -0.015 0.000 2.414 346 Q HA -0.029 4.304 4.340 -0.011 0.000 0.206 346 Q C -0.756 175.236 176.000 -0.013 0.000 1.058 346 Q CA -0.670 55.125 55.803 -0.013 0.000 1.025 346 Q CB 0.837 29.567 28.738 -0.013 0.000 1.196 346 Q HN -0.338 7.896 8.270 -0.018 0.026 0.586 347 E N 0.025 120.218 120.200 -0.011 0.000 2.493 347 E HA -0.162 4.181 4.350 -0.010 0.000 0.255 347 E C 0.693 177.286 176.600 -0.012 0.000 0.999 347 E CA 0.252 56.645 56.400 -0.011 0.000 0.934 347 E CB -0.265 29.430 29.700 -0.009 0.000 0.940 347 E HN 0.220 8.573 8.360 -0.010 0.000 0.473 348 V N 6.867 126.774 119.914 -0.013 0.000 2.743 348 V HA -0.139 3.972 4.120 -0.016 0.000 0.356 348 V C -1.107 174.979 176.094 -0.012 0.000 1.594 348 V CA -0.057 62.234 62.300 -0.014 0.000 1.652 348 V CB -1.654 30.159 31.823 -0.016 0.000 1.389 348 V HN 0.207 8.390 8.190 -0.012 0.000 0.514 349 Q N -0.233 119.560 119.800 -0.011 0.000 2.420 349 Q HA -0.220 4.115 4.340 -0.009 0.000 0.359 349 Q C -2.327 173.669 176.000 -0.008 0.000 1.403 349 Q CA 0.052 55.850 55.803 -0.009 0.000 0.982 349 Q CB -1.554 27.178 28.738 -0.010 0.000 1.137 349 Q HN -0.251 7.896 8.270 -0.011 0.117 0.317 350 P HA -0.083 4.333 4.420 -0.007 0.000 0.269 350 P C -0.918 176.379 177.300 -0.005 0.000 1.263 350 P CA 0.105 63.201 63.100 -0.006 0.000 0.813 350 P CB 0.349 32.046 31.700 -0.006 0.000 0.868 351 R N 4.793 125.290 120.500 -0.005 0.000 2.978 351 R HA 0.034 4.372 4.340 -0.004 0.000 0.298 351 R C -0.197 176.100 176.300 -0.004 0.000 1.296 351 R CA -1.454 54.643 56.100 -0.005 0.000 1.181 351 R CB -0.438 29.859 30.300 -0.005 0.000 1.348 351 R HN 0.092 8.358 8.270 -0.006 0.000 0.585 352 A N 0.069 122.887 122.820 -0.004 0.000 2.545 352 A HA -0.035 4.283 4.320 -0.003 0.000 0.297 352 A C -0.114 177.468 177.584 -0.003 0.000 1.340 352 A CA 0.355 52.390 52.037 -0.003 0.000 1.016 352 A CB -0.422 18.576 19.000 -0.003 0.000 1.122 352 A HN 0.222 8.272 8.150 -0.004 0.098 0.537 353 E N 1.754 121.952 120.200 -0.003 0.000 2.474 353 E HA 0.130 4.479 4.350 -0.002 0.000 0.195 353 E C 0.073 176.672 176.600 -0.002 0.000 1.039 353 E CA -0.184 56.215 56.400 -0.002 0.000 0.881 353 E CB 0.524 30.223 29.700 -0.002 0.000 0.970 353 E HN 0.510 8.868 8.360 -0.003 0.000 0.486 354 E N 0.000 120.199 120.200 -0.002 0.000 2.725 354 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 354 E CA 0.000 56.399 56.400 -0.002 0.000 0.976 354 E CB 0.000 29.699 29.700 -0.002 0.000 0.812 354 E HN 0.000 8.285 8.360 -0.002 0.073 0.440