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 3ezb_1_B DATA FIRST_RESID 301 DATA SEQUENCE MFQQEVTITA PNGLHTRPAA QFVKEAKGFT SEITVTSNGK SASAKSLFKL DATA SEQUENCE QTLGLTQGTV VTISAEGEDE QKAVEHLVKL MAELE 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 301 M HA 0.000 4.530 4.480 0.083 0.000 0.227 301 M C 0.000 176.401 176.300 0.168 0.000 1.140 301 M CA 0.000 55.352 55.300 0.086 0.000 0.988 301 M CB 0.000 32.625 32.600 0.042 0.000 1.302 302 F N 2.815 122.754 119.950 -0.017 0.000 2.654 302 F HA 0.366 4.884 4.527 -0.014 0.000 0.308 302 F C -2.805 172.986 175.800 -0.014 0.000 1.108 302 F CA 0.273 58.261 58.000 -0.018 0.000 0.957 302 F CB 3.784 42.767 39.000 -0.028 0.000 1.309 302 F HN 0.182 8.576 8.300 0.157 0.000 0.446 303 Q N 1.987 121.292 119.800 -0.825 0.000 2.511 303 Q HA 0.717 5.201 4.340 -0.100 -0.204 0.289 303 Q C -2.083 173.634 176.000 -0.472 0.000 1.021 303 Q CA -1.795 53.779 55.803 -0.382 0.000 0.785 303 Q CB 3.803 32.397 28.738 -0.240 0.000 1.472 303 Q HN 0.064 7.278 8.270 -1.760 0.000 0.411 304 Q N -1.210 118.508 119.800 -0.136 0.000 2.391 304 Q HA 0.269 4.538 4.340 -0.118 0.000 0.279 304 Q C -2.470 173.524 176.000 -0.009 0.000 1.028 304 Q CA -0.401 55.372 55.803 -0.050 0.000 0.836 304 Q CB 4.488 33.292 28.738 0.110 0.000 1.414 304 Q HN 0.230 8.467 8.270 -0.056 0.000 0.397 305 E N 3.702 123.898 120.200 -0.007 0.000 2.166 305 E HA 0.741 5.306 4.350 0.008 -0.211 0.275 305 E C -1.045 175.567 176.600 0.021 0.000 0.941 305 E CA -1.379 55.023 56.400 0.003 0.000 0.784 305 E CB 1.960 31.653 29.700 -0.011 0.000 1.115 305 E HN 0.193 8.545 8.360 -0.014 0.000 0.399 306 V N 5.857 125.789 119.914 0.029 0.000 2.525 306 V HA 0.313 4.452 4.120 0.031 0.000 0.299 306 V C -1.574 174.534 176.094 0.024 0.000 1.034 306 V CA -1.978 60.344 62.300 0.035 0.000 0.863 306 V CB 3.203 35.062 31.823 0.059 0.000 0.999 306 V HN 0.116 8.323 8.190 0.029 0.000 0.423 307 T N 11.259 125.824 114.554 0.019 0.000 2.743 307 T HA -0.049 4.305 4.350 0.007 0.000 0.290 307 T C 0.194 174.903 174.700 0.015 0.000 0.908 307 T CA 0.332 62.439 62.100 0.012 0.000 1.092 307 T CB -0.692 68.182 68.868 0.009 0.000 0.882 307 T HN 0.368 8.619 8.240 0.019 0.000 0.531 308 I N 8.741 129.317 120.570 0.010 0.000 2.828 308 I HA -0.352 3.831 4.170 0.021 0.000 0.292 308 I C 0.617 176.742 176.117 0.015 0.000 1.206 308 I CA 1.570 62.877 61.300 0.012 0.000 1.420 308 I CB -0.263 37.736 38.000 -0.003 0.000 1.368 308 I HN -0.339 7.873 8.210 0.003 0.000 0.556 309 T N 4.622 119.189 114.554 0.022 0.000 3.223 309 T HA 0.032 4.392 4.350 0.016 0.000 0.259 309 T C -0.900 173.814 174.700 0.024 0.000 1.015 309 T CA -1.089 61.023 62.100 0.020 0.000 0.908 309 T CB -0.211 68.671 68.868 0.022 0.000 1.054 309 T HN 0.484 8.741 8.240 0.028 0.000 0.567 310 A N 2.725 125.561 122.820 0.026 0.000 2.347 310 A HA 0.342 4.684 4.320 0.038 0.000 0.287 310 A C -0.663 176.935 177.584 0.023 0.000 1.199 310 A CA -2.464 49.594 52.037 0.034 0.000 0.851 310 A CB 0.088 19.117 19.000 0.048 0.000 1.118 310 A HN -0.308 7.772 8.150 0.023 0.084 0.525 311 P HA -0.051 4.508 4.420 0.004 -0.136 0.234 311 P C -1.168 176.130 177.300 -0.003 0.000 1.167 311 P CA 0.693 63.797 63.100 0.006 0.000 0.763 311 P CB 0.326 32.028 31.700 0.004 0.000 0.835 312 N N -2.915 115.786 118.700 0.001 0.000 2.177 312 N HA 0.035 4.751 4.740 -0.041 0.000 0.218 312 N C 0.251 175.764 175.510 0.005 0.000 1.182 312 N CA -0.573 52.462 53.050 -0.026 0.000 0.882 312 N CB 1.017 39.458 38.487 -0.076 0.000 1.052 312 N HN -0.339 7.974 8.380 0.021 0.079 0.519 313 G N -0.609 108.206 108.800 0.025 0.000 2.855 313 G HA2 -0.395 3.623 3.960 0.018 0.000 0.352 313 G HA3 -0.395 3.578 3.960 0.021 0.000 0.352 313 G C -1.294 173.649 174.900 0.072 0.000 1.415 313 G CA -0.311 44.808 45.100 0.031 0.000 0.871 313 G HN -0.327 7.788 8.290 0.022 0.188 0.543 314 L N 2.352 123.599 121.223 0.039 0.000 2.334 314 L HA 0.114 4.485 4.340 0.051 0.000 0.286 314 L C -1.111 175.799 176.870 0.066 0.000 1.108 314 L CA -0.405 54.451 54.840 0.027 0.000 0.875 314 L CB -0.201 41.817 42.059 -0.068 0.000 1.246 314 L HN -0.405 7.830 8.230 0.008 0.000 0.439 315 H N 3.904 122.961 119.070 -0.021 0.000 3.039 315 H HA 0.342 4.885 4.556 -0.021 0.000 0.234 315 H C 0.868 176.189 175.328 -0.012 0.000 1.570 315 H CA -1.161 54.878 56.048 -0.016 0.000 1.674 315 H CB 0.917 30.673 29.762 -0.009 0.000 1.538 315 H HN -0.500 7.958 8.280 0.297 0.000 0.963 316 T N 0.003 114.442 114.554 -0.191 0.000 2.720 316 T HA -0.327 3.949 4.350 -0.123 0.000 0.268 316 T C 1.839 176.317 174.700 -0.369 0.000 1.037 316 T CA 4.737 66.713 62.100 -0.206 0.000 1.144 316 T CB -0.361 68.476 68.868 -0.052 0.000 0.864 316 T HN 0.345 8.660 8.240 0.125 0.000 0.444 317 R N 1.263 121.318 120.500 -0.741 0.000 2.088 317 R HA -0.132 4.074 4.340 -0.224 0.000 0.232 317 R C -1.016 175.122 176.300 -0.269 0.000 1.136 317 R CA 4.071 59.917 56.100 -0.423 0.000 0.926 317 R CB -2.206 27.887 30.300 -0.344 0.000 0.837 317 R HN -0.763 6.655 8.270 -1.419 0.000 0.429 318 P HA -0.158 4.250 4.420 -0.020 0.000 0.218 318 P C 1.242 178.535 177.300 -0.012 0.000 1.148 318 P CA 2.501 65.557 63.100 -0.073 0.000 0.822 318 P CB -0.632 31.048 31.700 -0.033 0.000 0.784 319 A N -1.742 121.034 122.820 -0.072 0.000 1.865 319 A HA -0.323 4.028 4.320 0.051 0.000 0.217 319 A C 1.821 179.435 177.584 0.051 0.000 1.191 319 A CA 3.144 55.182 52.037 0.001 0.000 0.623 319 A CB -1.024 17.940 19.000 -0.060 0.000 0.826 319 A HN -0.232 7.793 8.150 -0.173 0.021 0.444 320 A N -2.235 120.572 122.820 -0.022 0.000 1.917 320 A HA -0.435 3.874 4.320 -0.019 0.000 0.219 320 A C 2.523 180.113 177.584 0.010 0.000 1.182 320 A CA 3.122 55.148 52.037 -0.019 0.000 0.633 320 A CB -0.948 18.023 19.000 -0.048 0.000 0.819 320 A HN -0.115 7.989 8.150 -0.077 0.000 0.448 321 Q N -1.480 118.334 119.800 0.023 0.000 2.083 321 Q HA -0.336 4.004 4.340 -0.001 0.000 0.198 321 Q C 2.369 178.406 176.000 0.061 0.000 0.969 321 Q CA 2.982 58.803 55.803 0.029 0.000 0.838 321 Q CB 0.116 28.875 28.738 0.036 0.000 0.900 321 Q HN -0.632 7.553 8.270 0.009 0.091 0.436 322 F N 1.884 121.822 119.950 -0.019 0.000 2.075 322 F HA -0.396 4.145 4.527 0.023 0.000 0.297 322 F C 1.549 177.353 175.800 0.006 0.000 1.113 322 F CA 3.929 61.931 58.000 0.004 0.000 1.218 322 F CB 0.304 39.304 39.000 -0.001 0.000 0.984 322 F HN 0.311 8.562 8.300 0.234 0.190 0.472 323 V N -0.335 119.692 119.914 0.188 0.000 2.427 323 V HA -0.469 3.689 4.120 0.064 0.000 0.248 323 V C 1.674 177.742 176.094 -0.043 0.000 1.051 323 V CA 3.690 66.032 62.300 0.069 0.000 1.048 323 V CB -0.414 31.460 31.823 0.084 0.000 0.666 323 V HN 0.559 8.910 8.190 0.268 0.000 0.456 324 K N 0.319 120.693 120.400 -0.043 0.000 2.032 324 K HA -0.423 3.854 4.320 -0.071 0.000 0.209 324 K C 1.905 178.433 176.600 -0.120 0.000 1.048 324 K CA 3.684 59.927 56.287 -0.074 0.000 0.927 324 K CB -0.189 32.276 32.500 -0.058 0.000 0.712 324 K HN -0.311 7.920 8.250 -0.008 0.014 0.441 325 E N -2.109 118.010 120.200 -0.135 0.000 2.072 325 E HA -0.230 4.010 4.350 -0.184 0.000 0.191 325 E C 2.563 179.072 176.600 -0.152 0.000 0.985 325 E CA 2.410 58.716 56.400 -0.157 0.000 0.801 325 E CB -0.131 29.501 29.700 -0.113 0.000 0.750 325 E HN -0.492 7.797 8.360 -0.119 0.000 0.452 326 A N 0.522 123.249 122.820 -0.156 0.000 1.858 326 A HA -0.231 4.187 4.320 0.163 0.000 0.216 326 A C 2.081 179.659 177.584 -0.010 0.000 1.190 326 A CA 3.115 55.134 52.037 -0.031 0.000 0.617 326 A CB -0.575 18.344 19.000 -0.134 0.000 0.827 326 A HN -0.354 7.648 8.150 -0.246 0.000 0.443 327 K N -3.697 116.664 120.400 -0.064 0.000 2.442 327 K HA -0.247 4.061 4.320 -0.021 0.000 0.200 327 K C 1.354 177.869 176.600 -0.141 0.000 1.045 327 K CA 1.975 58.224 56.287 -0.064 0.000 0.937 327 K CB -0.315 32.149 32.500 -0.060 0.000 0.757 327 K HN 0.016 8.221 8.250 -0.075 0.000 0.474 328 G N -2.726 105.906 108.800 -0.280 0.000 2.448 328 G HA2 -0.086 3.665 3.960 -0.347 0.000 0.218 328 G HA3 -0.086 3.445 3.960 -0.714 0.000 0.218 328 G C -0.022 174.506 174.900 -0.619 0.000 1.135 328 G CA 0.345 45.139 45.100 -0.510 0.000 0.784 328 G HN -0.658 7.257 8.290 -0.258 0.221 0.543 329 F N -1.501 118.408 119.950 -0.069 0.000 2.422 329 F HA 0.170 4.664 4.527 -0.054 0.000 0.333 329 F C 0.107 175.885 175.800 -0.036 0.000 1.095 329 F CA -1.116 56.852 58.000 -0.054 0.000 1.038 329 F CB 1.273 40.241 39.000 -0.054 0.000 1.156 329 F HN -0.361 7.680 8.300 -0.185 0.148 0.483 330 T N 2.123 116.769 114.554 0.153 0.000 3.065 330 T HA -0.034 4.352 4.350 0.060 0.000 0.252 330 T C 0.365 175.116 174.700 0.085 0.000 1.099 330 T CA 1.115 63.264 62.100 0.082 0.000 1.063 330 T CB 0.276 69.175 68.868 0.051 0.000 0.948 330 T HN 0.397 8.743 8.240 0.176 0.000 0.506 331 S N 1.239 117.003 115.700 0.107 0.000 2.568 331 S HA -0.195 4.304 4.470 0.048 0.000 0.282 331 S C -0.305 174.330 174.600 0.060 0.000 1.338 331 S CA 0.300 58.538 58.200 0.062 0.000 1.045 331 S CB 0.911 64.129 63.200 0.030 0.000 0.873 331 S HN -0.632 7.731 8.310 0.161 0.045 0.516 332 E N 5.262 125.488 120.200 0.044 0.000 2.376 332 E HA -0.072 4.309 4.350 0.051 0.000 0.266 332 E C -1.477 175.152 176.600 0.048 0.000 1.009 332 E CA 0.554 56.982 56.400 0.046 0.000 0.902 332 E CB 0.803 30.526 29.700 0.039 0.000 0.972 332 E HN -0.193 8.189 8.360 0.037 0.000 0.439 333 I N 5.271 125.877 120.570 0.059 0.000 2.533 333 I HA 0.345 4.670 4.170 0.056 -0.122 0.290 333 I C -0.966 175.200 176.117 0.082 0.000 1.056 333 I CA -1.000 60.339 61.300 0.066 0.000 1.057 333 I CB 3.238 41.280 38.000 0.070 0.000 1.240 333 I HN 0.021 8.269 8.210 0.063 0.000 0.423 334 T N 8.287 122.891 114.554 0.083 0.000 2.907 334 T HA 0.577 5.091 4.350 0.092 -0.108 0.292 334 T C -1.595 173.165 174.700 0.100 0.000 1.043 334 T CA -0.800 61.351 62.100 0.084 0.000 1.003 334 T CB 2.944 71.846 68.868 0.056 0.000 1.084 334 T HN 0.960 9.245 8.240 0.075 0.000 0.483 335 V N 4.284 124.255 119.914 0.095 0.000 2.628 335 V HA 0.647 4.969 4.120 0.096 -0.145 0.306 335 V C -0.954 175.161 176.094 0.035 0.000 1.045 335 V CA -1.328 61.020 62.300 0.080 0.000 0.905 335 V CB 2.547 34.410 31.823 0.067 0.000 0.997 335 V HN 0.806 9.046 8.190 0.083 0.000 0.436 336 T N 8.610 123.177 114.554 0.021 0.000 2.879 336 T HA 0.394 4.857 4.350 0.007 -0.110 0.290 336 T C -2.094 172.602 174.700 -0.005 0.000 0.993 336 T CA 0.014 62.118 62.100 0.006 0.000 0.975 336 T CB 1.821 70.692 68.868 0.004 0.000 0.981 336 T HN 0.483 8.739 8.240 0.025 0.000 0.439 337 S N 5.338 121.032 115.700 -0.010 0.000 2.779 337 S HA 0.424 4.885 4.470 -0.015 0.000 0.293 337 S C -0.918 173.674 174.600 -0.012 0.000 1.150 337 S CA -1.373 56.817 58.200 -0.016 0.000 1.057 337 S CB 0.954 64.138 63.200 -0.027 0.000 1.021 337 S HN 0.904 9.090 8.310 -0.007 0.119 0.485 338 N N 8.891 127.585 118.700 -0.011 0.000 2.688 338 N HA -0.311 4.424 4.740 -0.009 0.000 0.258 338 N C -0.045 175.461 175.510 -0.006 0.000 1.016 338 N CA 0.643 53.688 53.050 -0.009 0.000 0.747 338 N CB -1.350 37.132 38.487 -0.009 0.000 0.895 338 N HN 0.858 9.231 8.380 -0.011 0.000 0.543 339 G N -5.662 103.135 108.800 -0.005 0.000 2.267 339 G HA2 -0.497 3.461 3.960 -0.003 0.000 0.257 339 G HA3 -0.497 3.461 3.960 -0.003 0.000 0.257 339 G C -1.031 173.868 174.900 -0.001 0.000 0.998 339 G CA 0.004 45.102 45.100 -0.003 0.000 0.620 339 G HN 0.109 8.395 8.290 -0.006 0.000 0.529 340 K N 3.331 123.730 120.400 -0.002 0.000 2.307 340 K HA 0.307 4.629 4.320 0.004 0.000 0.263 340 K C -1.518 175.084 176.600 0.002 0.000 0.973 340 K CA -1.040 55.247 56.287 0.001 0.000 0.846 340 K CB 1.512 34.012 32.500 -0.001 0.000 1.100 340 K HN -0.207 7.832 8.250 -0.004 0.208 0.438 341 S N 2.921 118.626 115.700 0.008 0.000 2.542 341 S HA 0.917 5.514 4.470 0.010 -0.120 0.293 341 S C -1.391 173.223 174.600 0.023 0.000 1.089 341 S CA -1.626 56.583 58.200 0.014 0.000 0.961 341 S CB 2.600 65.809 63.200 0.016 0.000 1.062 341 S HN 0.350 8.666 8.310 0.010 0.000 0.483 342 A N 2.163 125.002 122.820 0.031 0.000 2.564 342 A HA 0.371 4.717 4.320 0.043 0.000 0.288 342 A C -1.960 175.662 177.584 0.063 0.000 1.164 342 A CA -1.167 50.897 52.037 0.044 0.000 0.712 342 A CB 3.191 22.215 19.000 0.040 0.000 1.303 342 A HN 0.455 8.624 8.150 0.031 0.000 0.418 343 S N -1.241 114.503 115.700 0.073 0.000 2.562 343 S HA 0.240 4.762 4.470 0.087 0.000 0.275 343 S C 1.018 175.686 174.600 0.113 0.000 1.281 343 S CA -0.521 57.731 58.200 0.087 0.000 1.045 343 S CB 0.886 64.132 63.200 0.077 0.000 0.962 343 S HN 0.182 8.534 8.310 0.070 0.000 0.503 344 A N 3.818 126.725 122.820 0.146 0.000 2.169 344 A HA -0.033 4.438 4.320 0.252 0.000 0.212 344 A C -0.220 177.441 177.584 0.127 0.000 1.153 344 A CA 1.813 53.975 52.037 0.210 0.000 0.756 344 A CB -0.000 19.167 19.000 0.278 0.000 0.813 344 A HN 0.030 8.261 8.150 0.135 0.000 0.471 345 K N -5.634 114.819 120.400 0.088 0.000 2.551 345 K HA -0.040 4.304 4.320 0.041 0.000 0.204 345 K C -1.216 175.416 176.600 0.052 0.000 1.033 345 K CA -0.317 56.004 56.287 0.056 0.000 1.187 345 K CB -0.826 31.705 32.500 0.051 0.000 0.900 345 K HN 0.141 8.397 8.250 0.091 0.049 0.499 346 S N 0.057 115.793 115.700 0.060 0.000 2.571 346 S HA 0.119 4.609 4.470 0.034 0.000 0.238 346 S C -1.128 173.476 174.600 0.008 0.000 1.153 346 S CA -0.819 57.415 58.200 0.056 0.000 1.141 346 S CB 1.788 65.060 63.200 0.121 0.000 1.133 346 S HN -0.746 7.459 8.310 0.078 0.151 0.464 347 L N 6.296 127.443 121.223 -0.127 0.000 2.127 347 L HA -0.248 4.051 4.340 -0.068 0.000 0.211 347 L C 0.731 177.517 176.870 -0.140 0.000 1.089 347 L CA 2.952 57.689 54.840 -0.171 0.000 0.757 347 L CB -0.291 41.591 42.059 -0.296 0.000 0.899 347 L HN 0.521 8.642 8.230 -0.181 0.000 0.434 348 F N -1.815 118.149 119.950 0.023 0.000 2.069 348 F HA -0.349 4.186 4.527 0.014 0.000 0.298 348 F C 1.768 177.577 175.800 0.015 0.000 1.113 348 F CA 3.729 61.739 58.000 0.016 0.000 1.214 348 F CB -1.271 37.738 39.000 0.015 0.000 0.978 348 F HN -0.344 7.699 8.300 -0.406 0.014 0.474 349 K N -2.273 118.261 120.400 0.223 0.000 2.288 349 K HA -0.232 4.159 4.320 0.119 0.000 0.201 349 K C 2.105 178.751 176.600 0.077 0.000 1.048 349 K CA 2.287 58.650 56.287 0.127 0.000 0.956 349 K CB -0.497 32.068 32.500 0.109 0.000 0.746 349 K HN -0.179 8.222 8.250 0.252 0.000 0.461 350 L N 0.918 122.177 121.223 0.059 0.000 2.005 350 L HA -0.406 3.942 4.340 0.012 0.000 0.207 350 L C 1.687 178.562 176.870 0.008 0.000 1.072 350 L CA 3.700 58.550 54.840 0.017 0.000 0.744 350 L CB -0.365 41.692 42.059 -0.003 0.000 0.895 350 L HN -0.091 8.033 8.230 0.064 0.145 0.433 351 Q N -4.874 114.938 119.800 0.021 0.000 2.366 351 Q HA -0.322 4.021 4.340 0.006 0.000 0.214 351 Q C 1.459 177.474 176.000 0.025 0.000 0.994 351 Q CA 2.638 58.456 55.803 0.024 0.000 0.909 351 Q CB -0.633 28.138 28.738 0.056 0.000 0.918 351 Q HN -0.208 8.077 8.270 0.025 0.000 0.436 352 T N -6.401 108.172 114.554 0.031 0.000 3.088 352 T HA -0.085 4.279 4.350 0.024 0.000 0.259 352 T C 0.335 175.039 174.700 0.008 0.000 1.122 352 T CA 0.979 63.093 62.100 0.023 0.000 1.095 352 T CB 0.486 69.373 68.868 0.031 0.000 0.930 352 T HN -0.705 7.492 8.240 0.041 0.067 0.508 353 L N 1.970 123.191 121.223 -0.004 0.000 2.257 353 L HA 0.202 4.534 4.340 -0.013 0.000 0.290 353 L C -0.289 176.565 176.870 -0.027 0.000 1.044 353 L CA -0.926 53.902 54.840 -0.019 0.000 0.810 353 L CB 0.190 42.227 42.059 -0.037 0.000 1.193 353 L HN 0.565 8.598 8.230 -0.004 0.194 0.425 354 G N 3.856 112.644 108.800 -0.020 0.000 2.621 354 G HA2 0.084 4.034 3.960 -0.016 0.000 0.306 354 G HA3 0.084 4.037 3.960 -0.012 0.000 0.306 354 G C -0.796 174.086 174.900 -0.029 0.000 0.893 354 G CA -0.300 44.789 45.100 -0.018 0.000 1.486 354 G HN 0.392 8.673 8.290 -0.015 0.000 0.477 355 L N 7.628 128.826 121.223 -0.041 0.000 2.315 355 L HA 0.284 4.596 4.340 -0.047 0.000 0.278 355 L C -0.463 176.388 176.870 -0.032 0.000 1.088 355 L CA -1.191 53.618 54.840 -0.052 0.000 0.899 355 L CB -1.279 40.721 42.059 -0.098 0.000 1.277 355 L HN -0.315 7.890 8.230 -0.043 0.000 0.431 356 T N -0.712 113.830 114.554 -0.020 0.000 2.849 356 T HA 0.187 4.534 4.350 -0.005 0.000 0.276 356 T C -0.192 174.504 174.700 -0.008 0.000 0.971 356 T CA -2.579 59.515 62.100 -0.010 0.000 0.949 356 T CB 1.935 70.798 68.868 -0.008 0.000 1.093 356 T HN -0.556 7.672 8.240 -0.021 0.000 0.545 357 Q N 1.113 120.911 119.800 -0.003 0.000 2.450 357 Q HA -0.491 3.851 4.340 0.004 0.000 0.294 357 Q C 1.183 177.182 176.000 -0.002 0.000 1.129 357 Q CA 1.785 57.588 55.803 0.000 0.000 0.970 357 Q CB 0.180 28.918 28.738 0.000 0.000 1.294 357 Q HN 0.183 8.452 8.270 -0.002 0.000 0.453 358 G N 3.041 111.842 108.800 0.001 0.000 2.393 358 G HA2 -0.420 3.648 3.960 0.003 0.000 0.304 358 G HA3 -0.420 3.540 3.960 0.001 0.000 0.304 358 G C -0.346 174.552 174.900 -0.003 0.000 0.977 358 G CA 0.953 46.054 45.100 0.001 0.000 0.803 358 G HN 0.133 8.425 8.290 0.004 0.000 0.511 359 T N 2.800 117.349 114.554 -0.007 0.000 2.727 359 T HA -0.035 4.309 4.350 -0.010 0.000 0.295 359 T C -0.527 174.166 174.700 -0.012 0.000 0.915 359 T CA 1.012 63.105 62.100 -0.012 0.000 1.066 359 T CB 0.299 69.156 68.868 -0.018 0.000 0.891 359 T HN -0.624 7.551 8.240 -0.007 0.060 0.516 360 V N 10.284 130.192 119.914 -0.008 0.000 2.439 360 V HA -0.122 4.154 4.120 -0.002 -0.157 0.271 360 V C -0.339 175.750 176.094 -0.010 0.000 1.040 360 V CA 0.498 62.794 62.300 -0.006 0.000 1.002 360 V CB -0.667 31.153 31.823 -0.005 0.000 1.000 360 V HN 0.303 8.489 8.190 -0.008 0.000 0.477 361 V N 4.579 124.488 119.914 -0.008 0.000 3.234 361 V HA 0.643 4.754 4.120 -0.014 0.000 0.317 361 V C -0.986 175.110 176.094 0.003 0.000 1.147 361 V CA -3.049 59.245 62.300 -0.010 0.000 1.037 361 V CB 3.060 34.867 31.823 -0.027 0.000 1.148 361 V HN -0.252 7.936 8.190 -0.003 0.000 0.455 362 T N 1.566 116.124 114.554 0.008 0.000 2.879 362 T HA 0.551 5.112 4.350 0.012 -0.204 0.290 362 T C -0.947 173.778 174.700 0.042 0.000 0.993 362 T CA -0.291 61.816 62.100 0.012 0.000 0.975 362 T CB 2.202 71.064 68.868 -0.010 0.000 0.981 362 T HN -0.163 8.079 8.240 0.004 0.000 0.439 363 I N 7.851 128.461 120.570 0.066 0.000 2.312 363 I HA 0.220 4.468 4.170 0.131 0.000 0.290 363 I C -1.533 174.627 176.117 0.072 0.000 1.008 363 I CA -0.613 60.754 61.300 0.110 0.000 1.226 363 I CB 0.894 38.990 38.000 0.160 0.000 1.371 363 I HN 0.734 8.976 8.210 0.055 0.000 0.468 364 S N 7.927 123.665 115.700 0.064 0.000 2.502 364 S HA 0.813 5.483 4.470 0.037 -0.178 0.304 364 S C -1.832 172.802 174.600 0.056 0.000 1.097 364 S CA -1.017 57.208 58.200 0.042 0.000 1.045 364 S CB 2.765 65.973 63.200 0.013 0.000 1.019 364 S HN 0.450 8.806 8.310 0.076 0.000 0.481 365 A N 3.389 126.246 122.820 0.063 0.000 2.539 365 A HA 0.706 5.155 4.320 0.043 -0.103 0.296 365 A C -2.851 174.761 177.584 0.046 0.000 1.073 365 A CA -1.184 50.880 52.037 0.045 0.000 0.700 365 A CB 4.063 23.073 19.000 0.017 0.000 1.296 365 A HN 0.338 8.539 8.150 0.084 0.000 0.405 366 E N 1.002 121.221 120.200 0.033 0.000 2.281 366 E HA 0.334 5.051 4.350 0.038 -0.344 0.266 366 E C -0.581 176.032 176.600 0.022 0.000 0.893 366 E CA -1.550 54.869 56.400 0.031 0.000 0.798 366 E CB 3.005 32.724 29.700 0.031 0.000 1.245 366 E HN -0.099 8.280 8.360 0.031 0.000 0.410 367 G N 6.528 115.337 108.800 0.014 0.000 2.344 367 G HA2 -0.019 3.951 3.960 0.017 0.000 0.282 367 G HA3 -0.019 3.953 3.960 0.020 0.000 0.282 367 G C -1.636 173.267 174.900 0.006 0.000 1.281 367 G CA 0.338 45.447 45.100 0.014 0.000 0.877 367 G HN 0.543 9.456 8.290 0.012 -0.616 0.494 368 E N 0.737 120.945 120.200 0.014 0.000 2.038 368 E HA -0.228 4.126 4.350 0.007 0.000 0.195 368 E C -0.293 176.307 176.600 -0.001 0.000 1.000 368 E CA 2.717 59.125 56.400 0.013 0.000 0.803 368 E CB -0.035 29.682 29.700 0.029 0.000 0.750 368 E HN 0.265 8.639 8.360 0.023 0.000 0.448 369 D N -3.554 116.846 120.400 -0.000 0.000 2.395 369 D HA 0.118 4.725 4.640 -0.055 0.000 0.213 369 D C 0.742 176.912 176.300 -0.217 0.000 1.110 369 D CA 0.328 54.287 54.000 -0.068 0.000 0.835 369 D CB -0.586 40.257 40.800 0.072 0.000 0.965 369 D HN 0.121 8.508 8.370 0.028 0.000 0.505 370 E N -1.018 119.103 120.200 -0.132 0.000 2.208 370 E HA -0.508 3.748 4.350 -0.156 0.000 0.202 370 E C 1.620 178.117 176.600 -0.172 0.000 1.014 370 E CA 3.031 59.353 56.400 -0.130 0.000 0.819 370 E CB -0.789 28.893 29.700 -0.031 0.000 0.735 370 E HN 0.467 8.611 8.360 -0.066 0.177 0.469 371 Q N -1.216 118.477 119.800 -0.178 0.000 2.083 371 Q HA -0.272 3.893 4.340 -0.293 0.000 0.198 371 Q C 2.217 178.067 176.000 -0.250 0.000 0.969 371 Q CA 2.735 58.397 55.803 -0.236 0.000 0.838 371 Q CB -0.185 28.432 28.738 -0.201 0.000 0.900 371 Q HN 0.179 8.338 8.270 -0.142 0.026 0.436 372 K N -0.805 119.435 120.400 -0.266 0.000 2.025 372 K HA -0.243 4.059 4.320 -0.030 0.000 0.207 372 K C 1.901 178.267 176.600 -0.390 0.000 1.049 372 K CA 2.078 58.229 56.287 -0.226 0.000 0.933 372 K CB -0.678 31.688 32.500 -0.224 0.000 0.714 372 K HN -0.333 7.673 8.250 -0.260 0.088 0.438 373 A N 0.211 122.478 122.820 -0.922 0.000 1.849 373 A HA -0.381 3.333 4.320 -1.010 0.000 0.216 373 A C 1.846 179.293 177.584 -0.229 0.000 1.225 373 A CA 3.267 54.812 52.037 -0.820 0.000 0.653 373 A CB -0.877 17.699 19.000 -0.706 0.000 0.844 373 A HN -0.084 7.431 8.150 -1.058 0.000 0.453 374 V N -1.285 118.550 119.914 -0.131 0.000 2.370 374 V HA -0.545 3.607 4.120 0.053 0.000 0.252 374 V C 2.688 178.791 176.094 0.015 0.000 1.068 374 V CA 4.188 66.504 62.300 0.028 0.000 1.061 374 V CB -0.863 31.076 31.823 0.193 0.000 0.656 374 V HN -0.446 7.647 8.190 -0.162 0.000 0.455 375 E N -0.456 119.707 120.200 -0.062 0.000 2.031 375 E HA -0.341 3.958 4.350 -0.085 0.000 0.193 375 E C 2.807 179.338 176.600 -0.115 0.000 0.994 375 E CA 3.191 59.528 56.400 -0.104 0.000 0.800 375 E CB -0.402 29.198 29.700 -0.166 0.000 0.752 375 E HN -0.714 7.561 8.360 -0.116 0.016 0.447 376 H N -0.322 118.722 119.070 -0.043 0.000 2.372 376 H HA -0.142 4.424 4.556 0.017 0.000 0.301 376 H C 2.540 177.880 175.328 0.020 0.000 1.065 376 H CA 4.108 60.164 56.048 0.013 0.000 1.364 376 H CB 0.274 30.080 29.762 0.073 0.000 1.406 376 H HN 0.003 8.404 8.280 0.202 0.000 0.521 377 L N -1.048 120.248 121.223 0.121 0.000 2.079 377 L HA -0.414 3.942 4.340 0.026 0.000 0.210 377 L C 1.933 178.864 176.870 0.102 0.000 1.081 377 L CA 3.315 58.188 54.840 0.055 0.000 0.752 377 L CB -0.549 41.499 42.059 -0.019 0.000 0.896 377 L HN 0.855 9.030 8.230 0.103 0.117 0.433 378 V N -0.826 119.141 119.914 0.088 0.000 2.343 378 V HA -0.540 3.652 4.120 0.120 0.000 0.247 378 V C 1.765 177.903 176.094 0.072 0.000 1.051 378 V CA 4.590 66.945 62.300 0.091 0.000 1.036 378 V CB -0.566 31.302 31.823 0.075 0.000 0.654 378 V HN -0.177 7.944 8.190 0.068 0.110 0.451 379 K N -0.404 120.022 120.400 0.044 0.000 1.984 379 K HA -0.346 3.991 4.320 0.030 0.000 0.209 379 K C 2.420 179.060 176.600 0.066 0.000 1.046 379 K CA 3.312 59.620 56.287 0.035 0.000 0.934 379 K CB -0.158 32.341 32.500 -0.001 0.000 0.717 379 K HN -0.933 7.250 8.250 0.027 0.083 0.438 380 L N -0.404 120.870 121.223 0.085 0.000 2.079 380 L HA -0.338 4.051 4.340 0.082 0.000 0.210 380 L C 1.697 178.646 176.870 0.132 0.000 1.081 380 L CA 3.007 57.906 54.840 0.098 0.000 0.752 380 L CB -0.097 42.017 42.059 0.091 0.000 0.896 380 L HN 0.034 8.317 8.230 0.089 0.000 0.433 381 M N -1.907 117.794 119.600 0.167 0.000 2.200 381 M HA -0.322 4.298 4.480 0.233 0.000 0.265 381 M C 2.078 178.445 176.300 0.111 0.000 1.066 381 M CA 3.405 58.822 55.300 0.196 0.000 1.127 381 M CB 0.060 32.807 32.600 0.246 0.000 1.379 381 M HN 0.217 8.474 8.290 0.152 0.124 0.420 382 A N -2.278 120.594 122.820 0.088 0.000 2.208 382 A HA -0.056 4.296 4.320 0.053 0.000 0.209 382 A C 0.890 178.505 177.584 0.051 0.000 1.161 382 A CA 1.821 53.893 52.037 0.059 0.000 0.782 382 A CB -0.437 18.591 19.000 0.047 0.000 0.816 382 A HN -0.025 7.991 8.150 0.092 0.189 0.477 383 E N -3.419 116.817 120.200 0.059 0.000 2.526 383 E HA 0.098 4.472 4.350 0.040 0.000 0.208 383 E C -0.978 175.654 176.600 0.054 0.000 0.997 383 E CA -0.908 55.521 56.400 0.049 0.000 0.961 383 E CB 1.177 30.905 29.700 0.047 0.000 1.030 383 E HN -0.152 8.051 8.360 0.074 0.201 0.483 384 L N 0.626 121.889 121.223 0.065 0.000 2.290 384 L HA -0.045 4.330 4.340 0.059 0.000 0.284 384 L C -0.650 176.254 176.870 0.057 0.000 1.078 384 L CA 0.214 55.093 54.840 0.065 0.000 0.815 384 L CB 0.428 42.535 42.059 0.080 0.000 1.162 384 L HN -0.786 7.488 8.230 0.074 0.000 0.435 385 E N 0.000 120.233 120.200 0.055 0.000 2.725 385 E HA 0.000 4.378 4.350 0.046 0.000 0.291 385 E CA 0.000 56.431 56.400 0.052 0.000 0.976 385 E CB 0.000 29.725 29.700 0.041 0.000 0.812 385 E HN 0.000 8.392 8.360 0.054 0.000 0.440