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 1ich_1_A DATA FIRST_RESID 327 DATA SEQUENCE PATLYAVVEN VPPLRWKEFV KRLGLSDHEI DRLELQNGRC LREAQYSMLA DATA SEQUENCE TWRRRTPRRE ATLELLGRVL RDMDLLGCLE DIEEALC 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 327 P HA 0.000 4.385 4.420 -0.058 0.000 0.216 327 P C 0.000 177.276 177.300 -0.039 0.000 1.155 327 P CA 0.000 63.089 63.100 -0.019 0.000 0.800 327 P CB 0.000 31.734 31.700 0.056 0.000 0.726 328 A N -0.143 122.735 122.820 0.095 0.000 1.908 328 A HA -0.207 4.377 4.320 0.440 0.000 0.218 328 A C 1.547 179.214 177.584 0.139 0.000 1.181 328 A CA 3.457 55.620 52.037 0.210 0.000 0.627 328 A CB -1.301 17.795 19.000 0.160 0.000 0.818 328 A HN 0.386 8.592 8.150 0.093 0.000 0.445 329 T N 0.310 114.898 114.554 0.057 0.000 2.788 329 T HA -0.351 4.029 4.350 0.050 0.000 0.268 329 T C 1.742 176.445 174.700 0.005 0.000 1.044 329 T CA 4.147 66.265 62.100 0.030 0.000 1.139 329 T CB -0.770 68.099 68.868 0.000 0.000 0.867 329 T HN 0.209 8.470 8.240 0.042 0.004 0.454 330 L N 0.569 121.746 121.223 -0.077 0.000 2.046 330 L HA -0.343 3.911 4.340 -0.144 0.000 0.208 330 L C 1.952 178.812 176.870 -0.017 0.000 1.077 330 L CA 3.188 57.921 54.840 -0.179 0.000 0.747 330 L CB -0.811 40.941 42.059 -0.511 0.000 0.896 330 L HN -0.574 7.500 8.230 -0.091 0.101 0.432 331 Y N -2.105 118.313 120.300 0.196 0.000 2.181 331 Y HA -0.484 4.210 4.550 0.241 0.000 0.288 331 Y C 2.087 178.047 175.900 0.101 0.000 1.146 331 Y CA 3.068 61.277 58.100 0.180 0.000 1.164 331 Y CB -1.448 37.090 38.460 0.132 0.000 0.982 331 Y HN -0.327 7.841 8.280 -0.056 0.079 0.515 332 A N -0.431 122.524 122.820 0.227 0.000 1.877 332 A HA -0.318 4.077 4.320 0.125 0.000 0.216 332 A C 1.707 179.348 177.584 0.094 0.000 1.186 332 A CA 2.999 55.114 52.037 0.129 0.000 0.620 332 A CB -0.561 18.489 19.000 0.084 0.000 0.822 332 A HN -0.227 7.963 8.150 0.216 0.089 0.443 333 V N -0.911 119.047 119.914 0.075 0.000 2.407 333 V HA -0.443 3.645 4.120 -0.053 0.000 0.248 333 V C 2.486 178.696 176.094 0.194 0.000 1.055 333 V CA 4.157 66.475 62.300 0.030 0.000 1.049 333 V CB -0.986 30.835 31.823 -0.004 0.000 0.662 333 V HN 0.212 8.442 8.190 0.067 0.000 0.455 334 V N -0.985 119.097 119.914 0.280 0.000 2.343 334 V HA -0.404 3.901 4.120 0.308 0.000 0.247 334 V C 1.158 177.374 176.094 0.202 0.000 1.051 334 V CA 3.409 65.857 62.300 0.246 0.000 1.036 334 V CB -0.650 31.244 31.823 0.119 0.000 0.654 334 V HN 0.309 8.549 8.190 0.214 0.079 0.451 335 E N -3.077 117.211 120.200 0.147 0.000 2.042 335 E HA -0.211 4.185 4.350 0.076 0.000 0.189 335 E C 1.635 178.275 176.600 0.066 0.000 0.974 335 E CA 2.027 58.481 56.400 0.091 0.000 0.806 335 E CB 0.427 30.171 29.700 0.072 0.000 0.769 335 E HN -0.580 7.788 8.360 0.160 0.088 0.451 336 N N -2.296 116.431 118.700 0.044 0.000 2.149 336 N HA -0.223 4.520 4.740 0.004 0.000 0.188 336 N C 0.842 176.325 175.510 -0.045 0.000 1.019 336 N CA 2.716 55.765 53.050 -0.003 0.000 0.857 336 N CB 0.852 39.327 38.487 -0.019 0.000 0.997 336 N HN 0.128 8.431 8.380 0.057 0.111 0.426 337 V N 1.996 121.853 119.914 -0.094 0.000 2.583 337 V HA 0.018 3.984 4.120 -0.257 0.000 0.287 337 V C -2.425 173.673 176.094 0.006 0.000 1.051 337 V CA -1.405 60.741 62.300 -0.257 0.000 1.010 337 V CB 0.261 31.515 31.823 -0.948 0.000 0.988 337 V HN -0.270 7.786 8.190 -0.043 0.108 0.478 338 P HA 0.215 4.684 4.420 0.080 0.000 0.269 338 P C -1.941 175.498 177.300 0.232 0.000 1.209 338 P CA -1.675 61.479 63.100 0.089 0.000 0.776 338 P CB 0.277 32.006 31.700 0.050 0.000 0.876 339 P HA -0.005 4.714 4.420 0.272 -0.136 0.216 339 P C 2.081 179.494 177.300 0.189 0.000 1.154 339 P CA 1.870 65.084 63.100 0.191 0.000 0.857 339 P CB 0.288 32.025 31.700 0.061 0.000 0.787 340 L N -1.185 120.112 121.223 0.123 0.000 2.042 340 L HA -0.229 4.167 4.340 0.093 0.000 0.210 340 L C 1.104 178.054 176.870 0.132 0.000 1.076 340 L CA 2.659 57.561 54.840 0.104 0.000 0.749 340 L CB -0.644 41.456 42.059 0.069 0.000 0.893 340 L HN -0.278 8.010 8.230 0.097 0.000 0.432 341 R N -4.077 116.503 120.500 0.134 0.000 2.334 341 R HA 0.023 4.428 4.340 0.109 0.000 0.220 341 R C 1.094 177.500 176.300 0.176 0.000 0.917 341 R CA 0.267 56.441 56.100 0.123 0.000 1.073 341 R CB -1.782 28.564 30.300 0.078 0.000 1.056 341 R HN 0.060 8.404 8.270 0.123 0.000 0.506 342 W N 2.073 123.401 121.300 0.046 0.000 2.304 342 W HA -0.447 4.240 4.660 0.044 0.000 0.315 342 W C 1.041 177.650 176.519 0.149 0.000 1.233 342 W CA 4.853 62.238 57.345 0.067 0.000 1.261 342 W CB -0.131 29.339 29.460 0.016 0.000 1.150 342 W HN -0.004 8.163 8.180 0.349 0.223 0.494 343 K N -1.695 118.931 120.400 0.376 0.000 2.044 343 K HA -0.522 3.996 4.320 0.329 0.000 0.210 343 K C 1.730 178.405 176.600 0.124 0.000 1.049 343 K CA 4.041 60.480 56.287 0.254 0.000 0.927 343 K CB -0.698 31.913 32.500 0.184 0.000 0.713 343 K HN 0.233 8.708 8.250 0.376 0.000 0.443 344 E N -0.715 119.541 120.200 0.094 0.000 2.085 344 E HA -0.386 3.974 4.350 0.017 0.000 0.194 344 E C 2.141 178.732 176.600 -0.016 0.000 0.994 344 E CA 3.159 59.579 56.400 0.033 0.000 0.801 344 E CB -0.402 29.320 29.700 0.036 0.000 0.743 344 E HN -0.657 7.700 8.360 0.120 0.074 0.453 345 F N 1.660 121.493 119.950 -0.195 0.000 2.161 345 F HA -0.216 4.156 4.527 -0.258 0.000 0.300 345 F C 2.048 177.647 175.800 -0.335 0.000 1.089 345 F CA 3.059 60.858 58.000 -0.335 0.000 1.282 345 F CB 0.319 38.969 39.000 -0.584 0.000 1.010 345 F HN 0.030 8.317 8.300 0.104 0.075 0.485 346 V N 0.200 120.051 119.914 -0.106 0.000 2.358 346 V HA -0.596 3.446 4.120 -0.129 0.000 0.246 346 V C 1.550 177.592 176.094 -0.088 0.000 1.047 346 V CA 4.413 66.678 62.300 -0.058 0.000 1.035 346 V CB -0.468 31.465 31.823 0.183 0.000 0.658 346 V HN 0.592 8.564 8.190 0.004 0.221 0.452 347 K N -0.255 120.108 120.400 -0.062 0.000 2.103 347 K HA -0.364 3.944 4.320 -0.020 0.000 0.207 347 K C 2.499 179.030 176.600 -0.115 0.000 1.048 347 K CA 3.241 59.495 56.287 -0.056 0.000 0.930 347 K CB -0.295 32.182 32.500 -0.038 0.000 0.716 347 K HN 0.262 8.288 8.250 -0.032 0.205 0.444 348 R N -2.626 117.746 120.500 -0.213 0.000 2.148 348 R HA -0.261 3.975 4.340 -0.173 0.000 0.227 348 R C 1.953 178.073 176.300 -0.299 0.000 1.103 348 R CA 1.765 57.708 56.100 -0.262 0.000 0.983 348 R CB -0.867 29.216 30.300 -0.362 0.000 0.874 348 R HN -0.152 7.887 8.270 -0.239 0.088 0.451 349 L N -3.664 117.333 121.223 -0.376 0.000 2.083 349 L HA -0.279 3.788 4.340 -0.456 0.000 0.209 349 L C 0.824 177.733 176.870 0.065 0.000 1.083 349 L CA 1.700 56.359 54.840 -0.302 0.000 0.752 349 L CB 0.223 42.095 42.059 -0.311 0.000 0.899 349 L HN -0.359 7.457 8.230 -0.416 0.164 0.433 350 G N -4.718 104.128 108.800 0.076 0.000 2.163 350 G HA2 -0.306 3.673 3.960 0.032 0.000 0.213 350 G HA3 -0.306 3.724 3.960 0.117 0.000 0.213 350 G C -0.490 174.489 174.900 0.131 0.000 0.991 350 G CA -0.597 44.563 45.100 0.101 0.000 0.653 350 G HN -0.677 7.507 8.290 0.002 0.107 0.518 351 L N -0.026 121.332 121.223 0.224 0.000 2.464 351 L HA 0.084 4.437 4.340 0.022 0.000 0.264 351 L C -0.280 176.626 176.870 0.059 0.000 1.199 351 L CA -0.069 54.858 54.840 0.145 0.000 0.818 351 L CB 1.063 43.292 42.059 0.284 0.000 1.102 351 L HN -0.808 7.541 8.230 0.271 0.044 0.473 352 S N 2.257 117.969 115.700 0.021 0.000 2.626 352 S HA -0.240 4.222 4.470 -0.013 0.000 0.303 352 S C 1.042 175.649 174.600 0.010 0.000 1.256 352 S CA 0.662 58.867 58.200 0.010 0.000 1.069 352 S CB 0.603 63.821 63.200 0.029 0.000 0.807 352 S HN 0.414 8.723 8.310 -0.003 0.000 0.500 353 D N 9.682 130.043 120.400 -0.065 0.000 2.117 353 D HA -0.301 4.325 4.640 -0.024 0.000 0.197 353 D C 1.377 177.639 176.300 -0.063 0.000 0.987 353 D CA 3.208 57.150 54.000 -0.097 0.000 0.829 353 D CB 0.164 40.835 40.800 -0.216 0.000 0.961 353 D HN 0.472 8.785 8.370 -0.096 0.000 0.460 354 H N -1.852 117.239 119.070 0.035 0.000 2.353 354 H HA -0.152 4.424 4.556 0.034 0.000 0.300 354 H C 2.123 177.475 175.328 0.040 0.000 1.090 354 H CA 2.347 58.415 56.048 0.033 0.000 1.327 354 H CB -0.282 29.493 29.762 0.022 0.000 1.383 354 H HN -0.131 8.012 8.280 -0.227 0.000 0.508 355 E N -0.046 120.250 120.200 0.160 0.000 2.153 355 E HA -0.296 4.116 4.350 0.105 0.000 0.194 355 E C 2.254 178.923 176.600 0.114 0.000 0.988 355 E CA 2.397 58.865 56.400 0.114 0.000 0.811 355 E CB -0.283 29.470 29.700 0.088 0.000 0.746 355 E HN -0.771 7.676 8.360 0.146 0.000 0.466 356 I N -1.954 118.687 120.570 0.118 0.000 2.208 356 I HA -0.492 3.771 4.170 0.155 0.000 0.245 356 I C 1.664 177.852 176.117 0.118 0.000 1.097 356 I CA 3.930 65.310 61.300 0.133 0.000 1.363 356 I CB -0.330 37.747 38.000 0.129 0.000 1.051 356 I HN -0.602 7.556 8.210 0.105 0.116 0.413 357 D N -1.184 119.283 120.400 0.112 0.000 2.144 357 D HA -0.195 4.500 4.640 0.091 0.000 0.200 357 D C 2.777 179.127 176.300 0.082 0.000 0.978 357 D CA 3.048 57.108 54.000 0.099 0.000 0.833 357 D CB -0.608 40.260 40.800 0.113 0.000 0.961 357 D HN -0.686 7.671 8.370 0.120 0.085 0.470 358 R N -0.394 120.157 120.500 0.085 0.000 2.193 358 R HA -0.248 4.124 4.340 0.052 0.000 0.229 358 R C 2.346 178.681 176.300 0.059 0.000 1.110 358 R CA 2.535 58.673 56.100 0.063 0.000 0.988 358 R CB -0.308 30.029 30.300 0.061 0.000 0.871 358 R HN -0.504 7.749 8.270 0.101 0.077 0.458 359 L N -1.970 119.296 121.223 0.071 0.000 2.079 359 L HA -0.408 3.969 4.340 0.061 0.000 0.210 359 L C 1.580 178.475 176.870 0.042 0.000 1.081 359 L CA 3.100 57.978 54.840 0.063 0.000 0.752 359 L CB -0.829 41.279 42.059 0.081 0.000 0.896 359 L HN -0.245 7.883 8.230 0.085 0.153 0.433 360 E N -0.894 119.331 120.200 0.041 0.000 2.085 360 E HA -0.352 4.006 4.350 0.013 0.000 0.194 360 E C 2.610 179.223 176.600 0.022 0.000 0.994 360 E CA 2.707 59.123 56.400 0.026 0.000 0.801 360 E CB -0.195 29.524 29.700 0.031 0.000 0.743 360 E HN -0.729 7.657 8.360 0.054 0.007 0.453 361 L N -0.742 120.497 121.223 0.028 0.000 2.083 361 L HA -0.320 4.031 4.340 0.018 0.000 0.209 361 L C 2.024 178.906 176.870 0.020 0.000 1.083 361 L CA 2.456 57.309 54.840 0.022 0.000 0.752 361 L CB -0.032 42.041 42.059 0.024 0.000 0.899 361 L HN -0.485 7.686 8.230 0.035 0.079 0.433 362 Q N -2.251 117.564 119.800 0.025 0.000 2.152 362 Q HA -0.327 4.027 4.340 0.024 0.000 0.206 362 Q C 0.031 176.042 176.000 0.018 0.000 0.985 362 Q CA 2.545 58.364 55.803 0.025 0.000 0.863 362 Q CB 0.522 29.280 28.738 0.035 0.000 0.904 362 Q HN -0.371 7.821 8.270 0.031 0.097 0.422 363 N N -4.786 113.922 118.700 0.014 0.000 4.036 363 N HA 0.103 4.845 4.740 0.004 0.000 0.178 363 N C -0.631 174.877 175.510 -0.003 0.000 1.378 363 N CA 0.639 53.693 53.050 0.005 0.000 0.851 363 N CB 1.205 39.696 38.487 0.007 0.000 1.714 363 N HN -0.798 7.494 8.380 0.015 0.097 0.771 364 G N -0.354 108.444 108.800 -0.003 0.000 2.939 364 G HA2 0.190 4.140 3.960 -0.016 0.000 0.210 364 G HA3 0.190 4.148 3.960 -0.003 0.000 0.210 364 G C -0.229 174.663 174.900 -0.013 0.000 1.160 364 G CA 0.205 45.300 45.100 -0.009 0.000 0.770 364 G HN 0.349 8.640 8.290 0.001 0.000 0.543 365 R N -1.491 119.002 120.500 -0.011 0.000 2.127 365 R HA -0.239 4.094 4.340 -0.011 0.000 0.238 365 R C -0.021 176.267 176.300 -0.021 0.000 1.134 365 R CA 1.868 57.959 56.100 -0.014 0.000 0.975 365 R CB 0.166 30.459 30.300 -0.012 0.000 0.865 365 R HN -0.014 8.204 8.270 -0.008 0.047 0.447 366 C N -0.451 118.834 119.300 -0.026 0.000 2.321 366 C HA 0.139 4.578 4.460 -0.034 0.000 0.323 366 C C -0.396 174.564 174.990 -0.050 0.000 1.191 366 C CA -1.430 57.567 59.018 -0.035 0.000 1.455 366 C CB 1.740 29.459 27.740 -0.035 0.000 2.083 366 C HN -0.453 7.743 8.230 -0.023 0.020 0.442 367 L N 7.635 128.822 121.223 -0.059 0.000 2.042 367 L HA -0.307 3.976 4.340 -0.096 0.000 0.210 367 L C 0.694 177.480 176.870 -0.140 0.000 1.076 367 L CA 3.345 58.128 54.840 -0.094 0.000 0.749 367 L CB 0.335 42.346 42.059 -0.080 0.000 0.893 367 L HN 0.639 8.840 8.230 -0.048 0.000 0.432 368 R N -2.381 118.058 120.500 -0.100 0.000 2.081 368 R HA -0.416 3.835 4.340 -0.150 0.000 0.235 368 R C 1.709 177.982 176.300 -0.045 0.000 1.131 368 R CA 3.929 59.977 56.100 -0.087 0.000 0.960 368 R CB -0.814 29.470 30.300 -0.027 0.000 0.856 368 R HN 0.048 8.271 8.270 -0.073 0.004 0.436 369 E N -1.404 118.776 120.200 -0.033 0.000 2.077 369 E HA -0.265 4.112 4.350 0.045 0.000 0.193 369 E C 1.675 178.279 176.600 0.006 0.000 0.989 369 E CA 3.137 59.541 56.400 0.008 0.000 0.800 369 E CB -0.300 29.392 29.700 -0.013 0.000 0.746 369 E HN 0.286 8.525 8.360 -0.046 0.093 0.452 370 A N -0.355 122.424 122.820 -0.069 0.000 1.855 370 A HA -0.277 4.020 4.320 -0.038 0.000 0.215 370 A C 2.358 179.809 177.584 -0.220 0.000 1.191 370 A CA 3.059 55.035 52.037 -0.101 0.000 0.613 370 A CB -0.613 18.317 19.000 -0.116 0.000 0.829 370 A HN -0.098 7.909 8.150 -0.082 0.094 0.442 371 Q N -1.486 118.028 119.800 -0.476 0.000 2.135 371 Q HA -0.400 3.143 4.340 -1.328 0.000 0.204 371 Q C 2.385 178.105 176.000 -0.466 0.000 0.981 371 Q CA 3.038 58.209 55.803 -1.053 0.000 0.856 371 Q CB 0.115 27.834 28.738 -1.698 0.000 0.902 371 Q HN 0.107 8.127 8.270 -0.417 0.000 0.425 372 Y N 0.999 121.115 120.300 -0.308 0.000 2.293 372 Y HA -0.376 4.110 4.550 -0.107 0.000 0.291 372 Y C 1.515 177.387 175.900 -0.045 0.000 1.137 372 Y CA 3.174 61.196 58.100 -0.129 0.000 1.202 372 Y CB 0.095 38.504 38.460 -0.085 0.000 0.990 372 Y HN 0.745 8.777 8.280 -0.084 0.197 0.537 373 S N 0.659 116.414 115.700 0.091 0.000 2.383 373 S HA -0.430 4.124 4.470 0.140 0.000 0.229 373 S C 1.959 176.612 174.600 0.087 0.000 1.030 373 S CA 3.604 61.861 58.200 0.095 0.000 1.002 373 S CB -0.230 63.014 63.200 0.074 0.000 0.829 373 S HN 0.355 8.457 8.310 0.055 0.241 0.467 374 M N 3.118 122.786 119.600 0.113 0.000 2.067 374 M HA -0.252 4.392 4.480 0.274 0.000 0.260 374 M C 1.611 178.034 176.300 0.204 0.000 1.069 374 M CA 2.774 58.228 55.300 0.257 0.000 1.117 374 M CB -0.530 32.370 32.600 0.500 0.000 1.334 374 M HN -0.570 7.651 8.290 0.052 0.100 0.407 375 L N -1.981 119.270 121.223 0.046 0.000 2.141 375 L HA -0.264 4.035 4.340 -0.069 0.000 0.209 375 L C 2.392 179.149 176.870 -0.188 0.000 1.094 375 L CA 2.413 57.176 54.840 -0.129 0.000 0.763 375 L CB -1.468 40.400 42.059 -0.317 0.000 0.908 375 L HN -0.551 7.701 8.230 0.036 0.000 0.437 376 A N -1.008 121.653 122.820 -0.265 0.000 1.861 376 A HA -0.189 4.048 4.320 -0.138 0.000 0.212 376 A C 1.672 179.293 177.584 0.061 0.000 1.199 376 A CA 3.121 55.089 52.037 -0.115 0.000 0.613 376 A CB -0.524 18.491 19.000 0.025 0.000 0.846 376 A HN 0.875 8.637 8.150 -0.287 0.215 0.446 377 T N 1.302 115.913 114.554 0.096 0.000 2.759 377 T HA -0.338 4.062 4.350 0.082 0.000 0.269 377 T C 1.391 176.177 174.700 0.143 0.000 1.042 377 T CA 4.560 66.725 62.100 0.110 0.000 1.140 377 T CB -0.295 68.639 68.868 0.111 0.000 0.864 377 T HN 0.410 8.569 8.240 0.085 0.133 0.455 378 W N 1.920 123.221 121.300 0.002 0.000 2.333 378 W HA -0.420 4.247 4.660 0.013 0.000 0.316 378 W C 1.312 177.827 176.519 -0.008 0.000 1.215 378 W CA 4.934 62.281 57.345 0.004 0.000 1.278 378 W CB -0.365 29.102 29.460 0.012 0.000 1.154 378 W HN 0.216 8.475 8.180 0.327 0.118 0.486 379 R N -0.851 119.865 120.500 0.360 0.000 2.105 379 R HA -0.418 4.092 4.340 0.282 0.000 0.239 379 R C 2.091 178.425 176.300 0.056 0.000 1.135 379 R CA 3.095 59.323 56.100 0.213 0.000 0.967 379 R CB -0.395 29.995 30.300 0.150 0.000 0.861 379 R HN -0.606 7.880 8.270 0.360 0.000 0.442 380 R N -2.470 118.056 120.500 0.044 0.000 2.056 380 R HA -0.190 4.156 4.340 0.010 0.000 0.227 380 R C 1.863 178.138 176.300 -0.042 0.000 1.149 380 R CA 2.499 58.604 56.100 0.008 0.000 0.937 380 R CB -0.038 30.278 30.300 0.026 0.000 0.835 380 R HN -0.661 7.564 8.270 0.077 0.091 0.430 381 R N -1.766 118.699 120.500 -0.059 0.000 2.083 381 R HA -0.173 4.122 4.340 -0.076 0.000 0.237 381 R C 0.822 177.001 176.300 -0.202 0.000 1.137 381 R CA 1.909 57.944 56.100 -0.107 0.000 0.951 381 R CB 0.473 30.715 30.300 -0.096 0.000 0.851 381 R HN 0.227 8.378 8.270 -0.024 0.105 0.434 382 T N -1.421 112.921 114.554 -0.353 0.000 2.884 382 T HA 0.243 4.346 4.350 -0.411 0.000 0.298 382 T C -1.044 173.502 174.700 -0.256 0.000 0.998 382 T CA -2.934 58.880 62.100 -0.476 0.000 1.124 382 T CB 0.489 68.724 68.868 -1.055 0.000 0.931 382 T HN -0.203 7.701 8.240 -0.374 0.111 0.531 383 P HA 0.170 4.545 4.420 -0.076 0.000 0.218 383 P C -1.618 175.646 177.300 -0.060 0.000 1.793 383 P CA -0.684 62.357 63.100 -0.097 0.000 0.941 383 P CB -1.182 30.469 31.700 -0.081 0.000 1.919 384 R N 1.057 121.534 120.500 -0.038 0.000 2.233 384 R HA 0.179 4.536 4.340 0.028 0.000 0.334 384 R C 0.372 176.699 176.300 0.045 0.000 1.037 384 R CA -1.910 54.212 56.100 0.036 0.000 0.920 384 R CB -0.797 29.589 30.300 0.142 0.000 1.137 384 R HN -0.410 7.744 8.270 -0.064 0.077 0.492 385 R N 1.684 122.202 120.500 0.030 0.000 2.120 385 R HA -0.265 4.090 4.340 0.024 0.000 0.234 385 R C -0.123 176.201 176.300 0.039 0.000 1.123 385 R CA 2.035 58.152 56.100 0.028 0.000 0.975 385 R CB 0.389 30.701 30.300 0.019 0.000 0.866 385 R HN 0.349 8.632 8.270 0.022 0.000 0.446 386 E N -4.489 115.741 120.200 0.049 0.000 2.432 386 E HA 0.002 4.382 4.350 0.051 0.000 0.279 386 E C -1.519 175.115 176.600 0.056 0.000 1.099 386 E CA -0.124 56.305 56.400 0.048 0.000 0.859 386 E CB 2.015 31.735 29.700 0.033 0.000 1.402 386 E HN -0.711 7.661 8.360 0.053 0.020 0.451 387 A N 0.401 123.247 122.820 0.044 0.000 2.996 387 A HA -0.192 4.142 4.320 0.023 0.000 0.257 387 A C 0.514 178.128 177.584 0.050 0.000 1.394 387 A CA 0.857 52.917 52.037 0.038 0.000 0.820 387 A CB -0.884 18.138 19.000 0.036 0.000 1.054 387 A HN 0.597 8.769 8.150 0.037 0.000 0.619 388 T N -0.096 114.493 114.554 0.059 0.000 2.720 388 T HA -0.434 4.018 4.350 0.170 0.000 0.268 388 T C 1.484 176.145 174.700 -0.065 0.000 1.037 388 T CA 3.742 65.878 62.100 0.060 0.000 1.144 388 T CB -0.021 68.888 68.868 0.068 0.000 0.864 388 T HN 0.047 8.320 8.240 0.054 0.000 0.444 389 L N 0.577 121.768 121.223 -0.054 0.000 2.131 389 L HA -0.093 4.182 4.340 -0.109 0.000 0.210 389 L C 1.291 178.124 176.870 -0.062 0.000 1.092 389 L CA 2.559 57.356 54.840 -0.072 0.000 0.759 389 L CB -0.575 41.462 42.059 -0.037 0.000 0.903 389 L HN -0.302 7.914 8.230 -0.024 0.000 0.435 390 E N -0.594 119.587 120.200 -0.032 0.000 2.038 390 E HA -0.360 3.976 4.350 -0.024 0.000 0.195 390 E C 2.190 178.764 176.600 -0.044 0.000 1.000 390 E CA 3.571 59.957 56.400 -0.023 0.000 0.803 390 E CB -0.522 29.179 29.700 0.002 0.000 0.750 390 E HN 0.057 8.271 8.360 -0.015 0.137 0.448 391 L N -0.826 120.371 121.223 -0.043 0.000 2.046 391 L HA -0.313 4.008 4.340 -0.032 0.000 0.208 391 L C 1.977 178.732 176.870 -0.191 0.000 1.077 391 L CA 3.144 57.944 54.840 -0.068 0.000 0.747 391 L CB 0.025 42.100 42.059 0.026 0.000 0.896 391 L HN -0.656 7.565 8.230 -0.015 0.000 0.432 392 L N -1.779 119.297 121.223 -0.245 0.000 2.093 392 L HA -0.413 3.704 4.340 -0.372 0.000 0.208 392 L C 2.395 179.197 176.870 -0.114 0.000 1.085 392 L CA 3.624 58.325 54.840 -0.233 0.000 0.755 392 L CB -0.399 41.566 42.059 -0.158 0.000 0.904 392 L HN -0.477 7.539 8.230 -0.227 0.077 0.435 393 G N -1.481 107.272 108.800 -0.078 0.000 2.421 393 G HA2 -0.357 3.591 3.960 -0.020 0.000 0.216 393 G HA3 -0.357 3.582 3.960 -0.037 0.000 0.216 393 G C 0.916 175.780 174.900 -0.060 0.000 1.171 393 G CA 2.042 47.116 45.100 -0.044 0.000 0.775 393 G HN 0.784 8.803 8.290 -0.084 0.221 0.543 394 R N 1.808 122.261 120.500 -0.078 0.000 2.105 394 R HA -0.359 3.946 4.340 -0.058 0.000 0.239 394 R C 2.462 178.691 176.300 -0.118 0.000 1.135 394 R CA 3.256 59.309 56.100 -0.079 0.000 0.967 394 R CB -0.218 30.041 30.300 -0.070 0.000 0.861 394 R HN -0.310 7.913 8.270 -0.079 0.000 0.442 395 V N 0.296 120.095 119.914 -0.192 0.000 2.343 395 V HA -0.389 3.569 4.120 -0.270 0.000 0.247 395 V C 1.864 177.843 176.094 -0.192 0.000 1.051 395 V CA 4.187 66.305 62.300 -0.304 0.000 1.036 395 V CB -0.582 30.856 31.823 -0.643 0.000 0.654 395 V HN -0.468 7.510 8.190 -0.203 0.091 0.451 396 L N -1.092 120.085 121.223 -0.078 0.000 2.017 396 L HA -0.461 3.931 4.340 0.087 0.000 0.208 396 L C 2.447 179.307 176.870 -0.017 0.000 1.073 396 L CA 3.622 58.474 54.840 0.021 0.000 0.745 396 L CB -0.901 41.184 42.059 0.042 0.000 0.894 396 L HN 0.085 8.172 8.230 -0.082 0.095 0.432 397 R N -0.746 119.733 120.500 -0.034 0.000 2.083 397 R HA -0.388 3.940 4.340 -0.020 0.000 0.237 397 R C 2.983 179.260 176.300 -0.037 0.000 1.137 397 R CA 3.814 59.895 56.100 -0.031 0.000 0.951 397 R CB -0.433 29.848 30.300 -0.033 0.000 0.851 397 R HN 0.376 8.620 8.270 -0.043 0.000 0.434 398 D N 0.126 120.491 120.400 -0.058 0.000 2.149 398 D HA -0.191 4.421 4.640 -0.047 0.000 0.198 398 D C 1.425 177.696 176.300 -0.049 0.000 0.990 398 D CA 2.946 56.910 54.000 -0.059 0.000 0.839 398 D CB -0.068 40.680 40.800 -0.086 0.000 0.948 398 D HN -0.095 8.231 8.370 -0.074 0.000 0.460 399 M N -3.863 115.709 119.600 -0.047 0.000 2.505 399 M HA 0.025 4.490 4.480 -0.025 0.000 0.230 399 M C -1.230 175.066 176.300 -0.006 0.000 1.153 399 M CA 0.264 55.552 55.300 -0.021 0.000 0.997 399 M CB 0.631 33.232 32.600 0.001 0.000 1.606 399 M HN -0.564 7.591 8.290 -0.058 0.100 0.481 400 D N -4.266 116.127 120.400 -0.011 0.000 2.746 400 D HA -0.295 4.339 4.640 -0.009 0.000 0.236 400 D C -0.482 175.817 176.300 -0.000 0.000 1.129 400 D CA 1.530 55.526 54.000 -0.007 0.000 0.691 400 D CB -2.537 38.260 40.800 -0.006 0.000 1.077 400 D HN -0.060 8.077 8.370 -0.020 0.221 0.432 401 L N -2.523 118.703 121.223 0.004 0.000 2.872 401 L HA 0.239 4.581 4.340 0.003 0.000 0.245 401 L C 0.510 177.381 176.870 0.002 0.000 1.211 401 L CA -1.112 53.733 54.840 0.008 0.000 1.013 401 L CB -0.012 42.063 42.059 0.027 0.000 1.326 401 L HN 0.547 8.637 8.230 0.002 0.142 0.525 402 L N 1.178 122.400 121.223 -0.002 0.000 2.081 402 L HA -0.334 4.003 4.340 -0.004 0.000 0.212 402 L C 1.384 178.252 176.870 -0.003 0.000 1.080 402 L CA 3.364 58.201 54.840 -0.004 0.000 0.754 402 L CB -0.495 41.560 42.059 -0.006 0.000 0.893 402 L HN 0.099 8.247 8.230 -0.003 0.080 0.433 403 G N -3.726 105.072 108.800 -0.002 0.000 2.422 403 G HA2 -0.357 3.603 3.960 -0.001 0.000 0.218 403 G HA3 -0.357 3.602 3.960 -0.002 0.000 0.218 403 G C 1.051 175.950 174.900 -0.002 0.000 1.146 403 G CA 2.013 47.112 45.100 -0.002 0.000 0.769 403 G HN 0.365 8.637 8.290 -0.002 0.017 0.547 404 C N 2.153 121.450 119.300 -0.005 0.000 2.446 404 C HA -0.239 4.216 4.460 -0.007 0.000 0.277 404 C C 1.644 176.630 174.990 -0.007 0.000 1.275 404 C CA 3.711 62.723 59.018 -0.010 0.000 1.727 404 C CB -0.290 27.435 27.740 -0.025 0.000 2.010 404 C HN -0.305 7.809 8.230 -0.005 0.114 0.486 405 L N 0.423 121.643 121.223 -0.005 0.000 2.042 405 L HA -0.439 3.898 4.340 -0.005 0.000 0.210 405 L C 1.685 178.555 176.870 0.000 0.000 1.076 405 L CA 3.622 58.460 54.840 -0.003 0.000 0.749 405 L CB -0.619 41.437 42.059 -0.003 0.000 0.893 405 L HN 0.163 8.319 8.230 -0.004 0.071 0.432 406 E N -0.963 119.237 120.200 0.001 0.000 2.118 406 E HA -0.395 3.957 4.350 0.003 0.000 0.195 406 E C 2.357 178.960 176.600 0.006 0.000 0.992 406 E CA 3.369 59.770 56.400 0.003 0.000 0.804 406 E CB -0.541 29.160 29.700 0.002 0.000 0.741 406 E HN -0.134 8.222 8.360 -0.001 0.003 0.458 407 D N -0.282 120.122 120.400 0.006 0.000 2.117 407 D HA -0.173 4.473 4.640 0.010 0.000 0.198 407 D C 2.239 178.549 176.300 0.016 0.000 0.982 407 D CA 3.040 57.046 54.000 0.010 0.000 0.828 407 D CB 0.123 40.928 40.800 0.009 0.000 0.967 407 D HN -0.663 7.609 8.370 0.003 0.099 0.464 408 I N 0.121 120.700 120.570 0.014 0.000 2.226 408 I HA -0.609 3.581 4.170 0.034 0.000 0.245 408 I C 1.754 177.884 176.117 0.022 0.000 1.100 408 I CA 4.591 65.904 61.300 0.021 0.000 1.374 408 I CB -0.030 37.976 38.000 0.010 0.000 1.057 408 I HN 0.247 8.282 8.210 0.007 0.179 0.413 409 E N -0.203 120.006 120.200 0.014 0.000 2.085 409 E HA -0.533 3.825 4.350 0.014 0.000 0.194 409 E C 1.806 178.417 176.600 0.018 0.000 0.994 409 E CA 3.393 59.801 56.400 0.014 0.000 0.801 409 E CB -0.164 29.541 29.700 0.009 0.000 0.743 409 E HN 0.560 8.724 8.360 0.010 0.201 0.453 410 E N -1.347 118.863 120.200 0.017 0.000 2.110 410 E HA -0.281 4.079 4.350 0.016 0.000 0.193 410 E C 1.494 178.109 176.600 0.025 0.000 0.988 410 E CA 2.469 58.880 56.400 0.018 0.000 0.804 410 E CB -0.173 29.536 29.700 0.015 0.000 0.745 410 E HN -0.356 7.915 8.360 0.015 0.098 0.458 411 A N -1.136 121.704 122.820 0.033 0.000 1.883 411 A HA -0.282 4.064 4.320 0.044 0.000 0.217 411 A C 1.686 179.298 177.584 0.047 0.000 1.186 411 A CA 2.393 54.458 52.037 0.047 0.000 0.624 411 A CB -0.243 18.797 19.000 0.067 0.000 0.822 411 A HN -0.619 7.424 8.150 0.031 0.126 0.444 412 L N -3.618 117.629 121.223 0.041 0.000 2.131 412 L HA -0.266 4.101 4.340 0.045 0.000 0.210 412 L C 1.216 178.104 176.870 0.030 0.000 1.092 412 L CA 1.875 56.737 54.840 0.037 0.000 0.759 412 L CB 0.174 42.250 42.059 0.029 0.000 0.903 412 L HN -0.453 7.726 8.230 0.037 0.073 0.435 413 C N 0.000 119.315 119.300 0.025 0.000 2.653 413 C HA 0.000 4.472 4.460 0.020 0.000 0.325 413 C CA 0.000 59.030 59.018 0.020 0.000 1.963 413 C CB 0.000 27.750 27.740 0.016 0.000 2.134 413 C HN 0.000 8.102 8.230 0.025 0.143 0.568