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 1xwh_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 3.960 3.960 0.001 0.000 0.244 289 G C 0.000 174.901 174.900 0.001 0.000 0.946 289 G CA 0.000 45.100 45.100 0.001 0.000 0.502 290 A N -0.077 122.744 122.820 0.001 0.000 6.641 290 A HA -0.129 4.192 4.320 0.001 0.000 0.244 290 A C -1.204 176.381 177.584 0.002 0.000 2.164 290 A CA 0.321 52.359 52.037 0.001 0.000 0.704 290 A CB -0.023 18.978 19.000 0.002 0.000 0.982 290 A HN -0.207 7.944 8.150 0.001 0.000 0.376 291 M N -1.840 117.761 119.600 0.002 0.000 2.470 291 M HA 0.309 4.790 4.480 0.003 0.000 0.285 291 M C -2.061 174.240 176.300 0.003 0.000 1.213 291 M CA -0.510 54.791 55.300 0.002 0.000 0.901 291 M CB 1.339 33.939 32.600 0.001 0.000 1.718 291 M HN -0.239 8.052 8.290 0.002 0.000 0.469 292 A N 1.668 124.490 122.820 0.004 0.000 3.474 292 A HA 0.263 4.585 4.320 0.003 0.000 0.251 292 A C -1.094 176.493 177.584 0.006 0.000 1.062 292 A CA 0.087 52.127 52.037 0.005 0.000 0.945 292 A CB 0.719 19.723 19.000 0.007 0.000 1.296 292 A HN 0.233 8.385 8.150 0.004 0.000 0.592 293 Q N -0.228 119.574 119.800 0.004 0.000 2.013 293 Q HA -0.101 4.243 4.340 0.006 0.000 0.195 293 Q C 0.459 176.460 176.000 0.003 0.000 0.974 293 Q CA 0.488 56.294 55.803 0.004 0.000 0.826 293 Q CB 0.433 29.172 28.738 0.003 0.000 0.895 293 Q HN 0.044 8.315 8.270 0.002 0.000 0.448 294 K N 0.564 120.964 120.400 -0.001 0.000 2.338 294 K HA -0.068 4.251 4.320 -0.003 0.000 0.290 294 K C -0.042 176.554 176.600 -0.007 0.000 1.069 294 K CA -0.310 55.974 56.287 -0.004 0.000 0.941 294 K CB -1.066 31.430 32.500 -0.007 0.000 1.023 294 K HN -0.075 8.174 8.250 -0.001 0.000 0.477 295 N N 2.723 121.419 118.700 -0.007 0.000 2.381 295 N HA -0.095 4.639 4.740 -0.010 0.000 0.254 295 N C -0.769 174.723 175.510 -0.030 0.000 1.264 295 N CA -0.297 52.745 53.050 -0.013 0.000 0.942 295 N CB 1.202 39.687 38.487 -0.005 0.000 1.190 295 N HN 0.168 8.545 8.380 -0.005 0.000 0.495 296 E N -0.374 119.798 120.200 -0.047 0.000 2.289 296 E HA -0.101 4.218 4.350 -0.052 0.000 0.278 296 E C -0.679 175.871 176.600 -0.084 0.000 1.032 296 E CA 0.188 56.548 56.400 -0.066 0.000 0.854 296 E CB 0.792 30.439 29.700 -0.088 0.000 1.046 296 E HN -0.210 8.014 8.360 -0.046 0.108 0.409 297 D N 4.000 124.357 120.400 -0.072 0.000 2.587 297 D HA 0.177 4.765 4.640 -0.087 0.000 0.233 297 D C -1.505 174.742 176.300 -0.088 0.000 1.213 297 D CA 0.389 54.344 54.000 -0.076 0.000 0.827 297 D CB 0.439 41.209 40.800 -0.050 0.000 1.006 297 D HN 0.152 8.487 8.370 -0.058 0.000 0.490 298 E N -0.876 119.256 120.200 -0.114 0.000 2.256 298 E HA 0.211 4.506 4.350 -0.092 0.000 0.268 298 E C -2.149 174.347 176.600 -0.174 0.000 0.877 298 E CA -1.421 54.912 56.400 -0.111 0.000 0.757 298 E CB 1.811 31.467 29.700 -0.073 0.000 1.183 298 E HN -0.712 7.477 8.360 -0.127 0.095 0.418 299 C N 4.303 123.500 119.300 -0.171 0.000 2.705 299 C HA 0.064 4.489 4.460 -0.347 -0.174 0.382 299 C C 0.487 175.397 174.990 -0.135 0.000 1.322 299 C CA 0.235 59.125 59.018 -0.212 0.000 2.290 299 C CB 0.825 28.485 27.740 -0.134 0.000 2.650 299 C HN 0.179 8.338 8.230 -0.118 0.000 0.695 300 A N 5.357 128.099 122.820 -0.129 0.000 2.545 300 A HA 0.322 4.627 4.320 -0.026 0.000 0.263 300 A C -0.360 177.287 177.584 0.104 0.000 1.202 300 A CA 0.998 53.019 52.037 -0.027 0.000 0.959 300 A CB 0.360 19.318 19.000 -0.070 0.000 1.124 300 A HN 0.516 8.573 8.150 -0.156 0.000 0.543 301 V N -1.069 118.932 119.914 0.145 0.000 2.721 301 V HA 0.075 4.290 4.120 0.159 0.000 0.236 301 V C 0.751 176.922 176.094 0.127 0.000 1.116 301 V CA 1.899 64.303 62.300 0.173 0.000 1.148 301 V CB 1.263 33.230 31.823 0.240 0.000 0.886 301 V HN -0.226 7.974 8.190 0.121 0.062 0.490 302 C N -5.172 114.217 119.300 0.148 0.000 3.243 302 C HA 0.417 4.921 4.460 0.073 0.000 0.286 302 C C -0.251 174.793 174.990 0.089 0.000 1.373 302 C CA -1.944 57.135 59.018 0.102 0.000 1.749 302 C CB 1.222 29.009 27.740 0.079 0.000 2.313 302 C HN -0.461 7.893 8.230 0.207 0.000 0.644 303 R N -1.666 118.886 120.500 0.087 0.000 3.758 303 R HA -0.391 4.258 4.340 0.032 -0.289 0.299 303 R C -1.384 174.960 176.300 0.073 0.000 1.182 303 R CA 1.218 57.350 56.100 0.054 0.000 0.809 303 R CB -2.223 28.097 30.300 0.034 0.000 1.249 303 R HN 0.161 8.424 8.270 0.091 0.062 0.497 304 D N -1.550 118.942 120.400 0.154 0.000 2.268 304 D HA 0.156 4.852 4.640 0.092 0.000 0.249 304 D C -0.547 175.887 176.300 0.224 0.000 1.008 304 D CA -0.361 53.744 54.000 0.175 0.000 0.939 304 D CB 2.694 43.572 40.800 0.131 0.000 1.170 304 D HN -0.819 7.643 8.370 0.222 0.041 0.468 305 G N -1.900 106.988 108.800 0.146 0.000 3.122 305 G HA2 0.322 4.303 3.960 0.035 0.000 0.180 305 G HA3 0.322 4.306 3.960 0.041 0.000 0.180 305 G C -1.200 173.788 174.900 0.147 0.000 1.279 305 G CA -1.224 43.933 45.100 0.096 0.000 0.987 305 G HN 0.029 8.382 8.290 0.105 0.000 0.589 306 G N 0.484 109.322 108.800 0.063 0.000 3.076 306 G HA2 -0.423 3.555 3.960 0.029 0.000 0.256 306 G HA3 -0.423 3.582 3.960 0.075 0.000 0.256 306 G C 0.258 175.183 174.900 0.042 0.000 1.589 306 G CA 0.368 45.502 45.100 0.056 0.000 1.044 306 G HN 0.257 8.563 8.290 0.027 0.000 0.563 307 E N 5.264 125.510 120.200 0.076 0.000 1.892 307 E HA 0.131 4.486 4.350 0.008 0.000 0.271 307 E C -1.070 175.541 176.600 0.017 0.000 1.146 307 E CA -1.111 55.316 56.400 0.044 0.000 1.096 307 E CB -1.018 28.714 29.700 0.052 0.000 1.155 307 E HN 0.195 8.624 8.360 0.114 0.000 0.458 308 L N 1.005 122.186 121.223 -0.071 0.000 2.334 308 L HA 0.302 4.473 4.340 -0.280 0.000 0.275 308 L C -0.125 176.658 176.870 -0.146 0.000 1.036 308 L CA -1.220 53.510 54.840 -0.184 0.000 0.807 308 L CB 2.020 43.949 42.059 -0.217 0.000 1.231 308 L HN -0.396 7.763 8.230 -0.052 0.040 0.438 309 I N 2.954 123.419 120.570 -0.176 0.000 2.468 309 I HA 0.359 4.454 4.170 -0.126 0.000 0.284 309 I C -1.636 174.426 176.117 -0.091 0.000 1.038 309 I CA -1.207 59.991 61.300 -0.169 0.000 1.083 309 I CB 2.157 39.970 38.000 -0.312 0.000 1.223 309 I HN 0.218 8.303 8.210 -0.208 0.000 0.443 310 C N 7.368 126.659 119.300 -0.016 0.000 2.388 310 C HA 0.533 5.204 4.460 0.067 -0.170 0.362 310 C C 0.158 175.307 174.990 0.264 0.000 1.266 310 C CA -1.816 57.250 59.018 0.079 0.000 2.028 310 C CB 0.565 28.313 27.740 0.013 0.000 2.440 310 C HN 0.177 8.389 8.230 -0.031 0.000 0.547 311 C N 5.992 125.566 119.300 0.457 0.000 2.703 311 C HA -0.248 4.729 4.460 0.863 0.000 0.411 311 C C 0.366 175.505 174.990 0.250 0.000 1.290 311 C CA 1.535 60.861 59.018 0.512 0.000 2.054 311 C CB 1.649 29.603 27.740 0.357 0.000 2.732 311 C HN 0.178 8.679 8.230 0.452 0.000 0.650 312 D N 5.259 125.779 120.400 0.201 0.000 2.157 312 D HA -0.291 4.418 4.640 0.116 0.000 0.197 312 D C 0.900 177.242 176.300 0.069 0.000 0.995 312 D CA 3.212 57.279 54.000 0.112 0.000 0.860 312 D CB 0.273 41.121 40.800 0.079 0.000 1.016 312 D HN -0.240 8.270 8.370 0.233 0.000 0.452 313 G N -2.339 106.485 108.800 0.040 0.000 2.744 313 G HA2 -0.123 3.853 3.960 0.025 0.000 0.211 313 G HA3 -0.123 3.843 3.960 0.009 0.000 0.211 313 G C -0.687 174.234 174.900 0.035 0.000 1.143 313 G CA 0.644 45.759 45.100 0.025 0.000 0.788 313 G HN 0.274 8.578 8.290 0.023 0.000 0.534 314 C N 1.039 120.376 119.300 0.062 0.000 2.271 314 C HA 0.333 4.826 4.460 0.054 0.000 0.323 314 C C -1.928 173.113 174.990 0.085 0.000 1.245 314 C CA -3.461 55.604 59.018 0.079 0.000 1.548 314 C CB 1.245 29.056 27.740 0.118 0.000 2.214 314 C HN -0.350 7.763 8.230 0.078 0.164 0.477 315 P HA -0.176 4.254 4.420 0.016 0.000 0.223 315 P C -0.404 176.875 177.300 -0.036 0.000 1.144 315 P CA 0.419 63.525 63.100 0.009 0.000 0.783 315 P CB 0.318 32.015 31.700 -0.005 0.000 0.771 316 R N -2.884 117.591 120.500 -0.042 0.000 2.640 316 R HA -0.218 3.977 4.340 -0.241 0.000 0.270 316 R C -1.158 174.884 176.300 -0.430 0.000 1.024 316 R CA 1.020 56.984 56.100 -0.228 0.000 1.085 316 R CB 0.780 30.995 30.300 -0.142 0.000 0.963 316 R HN -0.451 7.768 8.270 0.022 0.065 0.426 317 A N 1.191 123.593 122.820 -0.698 0.000 2.337 317 A HA 0.464 4.702 4.320 -0.362 -0.134 0.331 317 A C -2.009 174.949 177.584 -1.044 0.000 1.137 317 A CA -1.670 49.993 52.037 -0.623 0.000 0.807 317 A CB 3.049 21.839 19.000 -0.350 0.000 1.250 317 A HN 0.118 7.886 8.150 -0.637 0.000 0.468 318 F N -3.902 115.981 119.950 -0.111 0.000 2.662 318 F HA 0.338 4.795 4.527 -0.117 0.000 0.312 318 F C -0.658 174.997 175.800 -0.242 0.000 1.113 318 F CA -0.940 56.990 58.000 -0.117 0.000 0.951 318 F CB 4.444 43.469 39.000 0.042 0.000 1.344 318 F HN -0.259 7.945 8.300 -0.161 0.000 0.462 319 H N -0.667 118.504 119.070 0.168 0.000 2.496 319 H HA 0.371 4.932 4.556 0.008 0.000 0.342 319 H C 1.413 176.753 175.328 0.021 0.000 1.170 319 H CA -0.733 55.346 56.048 0.052 0.000 1.274 319 H CB 2.105 31.892 29.762 0.041 0.000 1.538 319 H HN 0.478 8.932 8.280 0.290 0.000 0.542 320 L N 2.524 123.819 121.223 0.120 0.000 1.970 320 L HA -0.414 3.905 4.340 -0.035 0.000 0.212 320 L C 1.872 178.772 176.870 0.050 0.000 1.071 320 L CA 4.211 59.066 54.840 0.026 0.000 0.751 320 L CB -0.220 41.837 42.059 -0.002 0.000 0.889 320 L HN 0.721 9.043 8.230 0.153 0.000 0.432 321 A N -3.125 119.729 122.820 0.056 0.000 2.067 321 A HA -0.197 4.140 4.320 0.029 0.000 0.219 321 A C 1.100 178.720 177.584 0.060 0.000 1.158 321 A CA 2.463 54.524 52.037 0.040 0.000 0.661 321 A CB -0.719 18.289 19.000 0.013 0.000 0.801 321 A HN -0.078 8.107 8.150 0.057 0.000 0.452 322 C N -3.335 116.031 119.300 0.109 0.000 2.457 322 C HA -0.008 4.509 4.460 0.094 0.000 0.278 322 C C 1.008 176.055 174.990 0.095 0.000 1.309 322 C CA 0.990 60.085 59.018 0.128 0.000 1.735 322 C CB -0.893 26.985 27.740 0.230 0.000 1.992 322 C HN -0.183 8.002 8.230 0.151 0.135 0.493 323 L N 0.445 121.722 121.223 0.089 0.000 2.483 323 L HA -0.006 4.326 4.340 -0.013 0.000 0.276 323 L C -1.177 175.716 176.870 0.038 0.000 1.213 323 L CA 1.196 56.065 54.840 0.048 0.000 0.843 323 L CB 0.655 42.773 42.059 0.098 0.000 1.107 323 L HN -0.348 7.947 8.230 0.109 0.000 0.487 324 S N 2.439 118.146 115.700 0.012 0.000 2.733 324 S HA 0.364 4.847 4.470 0.022 0.000 0.307 324 S C -2.059 172.547 174.600 0.010 0.000 1.127 324 S CA -2.582 55.624 58.200 0.010 0.000 1.097 324 S CB 0.767 63.965 63.200 -0.004 0.000 1.003 324 S HN -0.079 8.218 8.310 -0.021 0.000 0.477 325 P HA 0.300 4.735 4.420 0.025 0.000 0.277 325 P C -2.699 174.635 177.300 0.057 0.000 1.240 325 P CA -1.553 61.569 63.100 0.036 0.000 0.798 325 P CB -0.832 30.888 31.700 0.033 0.000 0.979 326 P HA 0.149 4.785 4.420 0.050 -0.187 0.271 326 P C -0.596 176.728 177.300 0.039 0.000 1.218 326 P CA -0.640 62.485 63.100 0.042 0.000 0.780 326 P CB 0.739 32.456 31.700 0.029 0.000 0.901 327 L N 1.703 122.939 121.223 0.021 0.000 2.326 327 L HA 0.085 4.444 4.340 0.031 0.000 0.278 327 L C 0.764 177.630 176.870 -0.008 0.000 1.092 327 L CA -0.087 54.755 54.840 0.004 0.000 0.810 327 L CB 0.308 42.332 42.059 -0.059 0.000 1.153 327 L HN -0.195 8.041 8.230 0.010 0.000 0.439 328 R N 1.619 122.119 120.500 -0.001 0.000 2.093 328 R HA -0.148 4.191 4.340 -0.003 0.000 0.224 328 R C 0.119 176.412 176.300 -0.013 0.000 1.101 328 R CA 1.446 57.544 56.100 -0.003 0.000 0.979 328 R CB 0.502 30.805 30.300 0.004 0.000 0.877 328 R HN 0.423 8.699 8.270 0.009 0.000 0.441 329 E N -1.465 118.724 120.200 -0.019 0.000 2.416 329 E HA 0.187 4.520 4.350 -0.028 0.000 0.273 329 E C -1.780 174.791 176.600 -0.048 0.000 0.935 329 E CA -1.490 54.894 56.400 -0.026 0.000 0.784 329 E CB 1.948 31.640 29.700 -0.013 0.000 1.301 329 E HN -0.388 7.964 8.360 -0.014 0.000 0.454 330 I N 3.430 123.967 120.570 -0.055 0.000 2.517 330 I HA 0.104 4.196 4.170 -0.130 0.000 0.285 330 I C -1.415 174.673 176.117 -0.049 0.000 1.106 330 I CA -2.062 59.190 61.300 -0.080 0.000 1.402 330 I CB -0.899 37.059 38.000 -0.070 0.000 1.399 330 I HN 0.026 8.210 8.210 -0.042 0.000 0.535 331 P HA 0.142 4.573 4.420 0.017 0.000 0.279 331 P C -0.485 176.827 177.300 0.020 0.000 1.239 331 P CA -0.535 62.570 63.100 0.010 0.000 0.789 331 P CB 0.699 32.436 31.700 0.063 0.000 0.933 332 S N 2.962 118.679 115.700 0.028 0.000 3.489 332 S HA 0.106 4.590 4.470 0.023 0.000 0.227 332 S C -0.547 174.079 174.600 0.043 0.000 1.360 332 S CA -1.080 57.136 58.200 0.028 0.000 0.934 332 S CB -0.978 62.233 63.200 0.018 0.000 1.410 332 S HN 0.276 8.603 8.310 0.029 0.000 0.483 333 G N 3.060 111.897 108.800 0.062 0.000 2.498 333 G HA2 -0.010 3.981 3.960 0.053 0.000 0.181 333 G HA3 -0.010 3.990 3.960 0.067 0.000 0.181 333 G C -2.211 172.748 174.900 0.098 0.000 1.169 333 G CA 0.389 45.530 45.100 0.069 0.000 0.992 333 G HN -0.535 7.796 8.290 0.068 0.000 0.490 334 T N -0.088 114.525 114.554 0.098 0.000 2.762 334 T HA 0.163 4.587 4.350 0.124 0.000 0.303 334 T C -0.908 173.887 174.700 0.158 0.000 0.977 334 T CA -0.679 61.486 62.100 0.110 0.000 0.961 334 T CB 0.433 69.335 68.868 0.057 0.000 0.944 334 T HN -0.034 8.252 8.240 0.078 0.000 0.481 335 W N 6.557 127.866 121.300 0.015 0.000 2.417 335 W HA 0.148 4.815 4.660 0.011 0.000 0.317 335 W C -1.964 174.567 176.519 0.020 0.000 1.121 335 W CA -0.400 56.955 57.345 0.017 0.000 1.208 335 W CB 1.719 31.193 29.460 0.023 0.000 1.253 335 W HN 0.184 8.564 8.180 0.334 0.000 0.533 336 R N 6.446 126.429 120.500 -0.862 0.000 2.534 336 R HA 0.459 4.445 4.340 -0.590 0.000 0.301 336 R C -0.758 174.747 176.300 -1.324 0.000 0.961 336 R CA -1.715 53.892 56.100 -0.821 0.000 0.871 336 R CB 2.954 33.011 30.300 -0.405 0.000 1.170 336 R HN -0.040 7.650 8.270 -0.966 0.000 0.446 337 C N 2.610 121.246 119.300 -1.106 0.000 2.641 337 C HA 0.168 3.963 4.460 -1.108 0.000 0.318 337 C C 1.355 176.080 174.990 -0.443 0.000 1.490 337 C CA -1.449 57.059 59.018 -0.851 0.000 2.260 337 C CB 0.420 27.887 27.740 -0.456 0.000 2.103 337 C HN 0.174 7.953 8.230 -0.751 0.000 0.641 338 S N 0.548 116.062 115.700 -0.309 0.000 2.368 338 S HA -0.365 3.994 4.470 -0.184 0.000 0.225 338 S C 2.180 176.690 174.600 -0.149 0.000 1.030 338 S CA 3.786 61.869 58.200 -0.196 0.000 0.999 338 S CB -0.921 62.187 63.200 -0.154 0.000 0.844 338 S HN 0.326 8.435 8.310 -0.335 0.000 0.459 339 S N 3.241 118.863 115.700 -0.130 0.000 2.365 339 S HA -0.296 4.140 4.470 -0.057 0.000 0.225 339 S C 1.918 176.468 174.600 -0.084 0.000 1.039 339 S CA 3.389 61.544 58.200 -0.074 0.000 1.033 339 S CB -0.235 62.950 63.200 -0.024 0.000 0.887 339 S HN -0.152 8.068 8.310 -0.151 0.000 0.447 340 C N 0.786 120.012 119.300 -0.123 0.000 2.413 340 C HA -0.290 4.121 4.460 -0.082 0.000 0.276 340 C C 2.881 177.802 174.990 -0.114 0.000 1.236 340 C CA 3.843 62.789 59.018 -0.120 0.000 1.735 340 C CB -1.506 26.133 27.740 -0.168 0.000 2.031 340 C HN -0.581 7.554 8.230 -0.158 0.000 0.474 341 L N -1.142 119.996 121.223 -0.141 0.000 2.131 341 L HA -0.392 3.885 4.340 -0.104 0.000 0.210 341 L C 2.309 179.131 176.870 -0.079 0.000 1.092 341 L CA 2.660 57.432 54.840 -0.113 0.000 0.759 341 L CB -0.506 41.477 42.059 -0.127 0.000 0.903 341 L HN -0.350 7.769 8.230 -0.184 0.000 0.435 342 Q N -2.503 117.252 119.800 -0.075 0.000 2.425 342 Q HA -0.161 4.150 4.340 -0.048 0.000 0.204 342 Q C 0.112 176.087 176.000 -0.043 0.000 0.933 342 Q CA 0.660 56.431 55.803 -0.053 0.000 0.939 342 Q CB 0.571 29.280 28.738 -0.049 0.000 1.044 342 Q HN -0.265 7.833 8.270 -0.089 0.119 0.513 343 A N -0.125 122.667 122.820 -0.047 0.000 2.532 343 A HA 0.191 4.494 4.320 -0.029 0.000 0.273 343 A C -0.467 177.097 177.584 -0.033 0.000 1.342 343 A CA -0.330 51.685 52.037 -0.036 0.000 0.929 343 A CB 0.070 19.049 19.000 -0.036 0.000 1.051 343 A HN -0.516 7.386 8.150 -0.060 0.212 0.521 344 T N -1.156 113.377 114.554 -0.035 0.000 2.771 344 T HA 0.014 4.346 4.350 -0.030 0.000 0.291 344 T C -0.332 174.354 174.700 -0.023 0.000 0.954 344 T CA -0.119 61.963 62.100 -0.031 0.000 1.045 344 T CB 0.486 69.333 68.868 -0.034 0.000 0.917 344 T HN -0.555 7.556 8.240 -0.038 0.106 0.484 345 V N 6.265 126.167 119.914 -0.020 0.000 2.612 345 V HA 0.140 4.250 4.120 -0.015 0.000 0.301 345 V C -0.042 176.044 176.094 -0.014 0.000 1.046 345 V CA -1.022 61.268 62.300 -0.016 0.000 0.946 345 V CB 1.407 33.222 31.823 -0.013 0.000 1.003 345 V HN 0.091 8.269 8.190 -0.020 0.000 0.459 346 Q N 3.582 123.374 119.800 -0.012 0.000 2.264 346 Q HA -0.173 4.159 4.340 -0.012 0.000 0.296 346 Q C -0.126 175.868 176.000 -0.010 0.000 1.103 346 Q CA 0.386 56.182 55.803 -0.011 0.000 0.967 346 Q CB 0.306 29.039 28.738 -0.010 0.000 1.090 346 Q HN 0.200 8.463 8.270 -0.012 0.000 0.379 347 E N 4.573 124.767 120.200 -0.010 0.000 2.081 347 E HA -0.076 4.268 4.350 -0.009 0.000 0.270 347 E C -1.002 175.594 176.600 -0.007 0.000 1.180 347 E CA -0.221 56.174 56.400 -0.009 0.000 0.926 347 E CB 0.211 29.905 29.700 -0.009 0.000 1.035 347 E HN 0.133 8.487 8.360 -0.011 0.000 0.418 348 V N 5.346 125.256 119.914 -0.007 0.000 2.743 348 V HA 0.158 4.274 4.120 -0.006 0.000 0.301 348 V C -0.726 175.365 176.094 -0.005 0.000 1.057 348 V CA -0.146 62.151 62.300 -0.006 0.000 1.006 348 V CB 1.533 33.353 31.823 -0.005 0.000 1.024 348 V HN 0.088 8.274 8.190 -0.007 0.000 0.473 349 Q N 7.210 127.007 119.800 -0.004 0.000 2.431 349 Q HA 0.358 4.695 4.340 -0.004 0.000 0.249 349 Q C -2.051 173.947 176.000 -0.003 0.000 1.025 349 Q CA -2.258 53.543 55.803 -0.004 0.000 0.835 349 Q CB 0.344 29.080 28.738 -0.004 0.000 1.207 349 Q HN 0.188 8.456 8.270 -0.004 0.000 0.490 350 P HA 0.094 4.512 4.420 -0.003 0.000 0.275 350 P C -1.619 175.679 177.300 -0.003 0.000 1.270 350 P CA -0.431 62.667 63.100 -0.003 0.000 0.791 350 P CB 1.087 32.785 31.700 -0.003 0.000 1.089 351 R N -5.093 115.406 120.500 -0.002 0.000 3.084 351 R HA -0.334 4.206 4.340 -0.002 -0.201 0.258 351 R C -1.034 175.265 176.300 -0.002 0.000 0.914 351 R CA 0.402 56.501 56.100 -0.002 0.000 0.646 351 R CB -2.128 28.171 30.300 -0.002 0.000 1.330 351 R HN 0.123 8.392 8.270 -0.002 0.000 0.465 352 A N -0.747 122.072 122.820 -0.002 0.000 2.842 352 A HA 0.104 4.423 4.320 -0.002 0.000 0.298 352 A C -0.639 176.944 177.584 -0.002 0.000 1.293 352 A CA -0.320 51.716 52.037 -0.002 0.000 0.959 352 A CB 0.406 19.405 19.000 -0.002 0.000 1.119 352 A HN -0.114 8.035 8.150 -0.002 0.000 0.564 353 E N -0.226 119.973 120.200 -0.002 0.000 2.319 353 E HA 0.113 4.462 4.350 -0.002 0.000 0.268 353 E C -0.577 176.023 176.600 -0.001 0.000 1.050 353 E CA -0.205 56.194 56.400 -0.002 0.000 0.878 353 E CB 0.219 29.918 29.700 -0.001 0.000 1.066 353 E HN -0.294 7.982 8.360 -0.002 0.083 0.406 354 E N 0.000 120.199 120.200 -0.001 0.000 2.725 354 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 354 E CA 0.000 56.399 56.400 -0.001 0.000 0.976 354 E CB 0.000 29.699 29.700 -0.001 0.000 0.812 354 E HN 0.000 8.359 8.360 -0.001 0.000 0.440