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 1i42_1_A DATA FIRST_RESID 282 DATA SEQUENCE KASSSILINE AEPTTNIQIR LADGGRLVQK FNHSHRISDI RLFIVDARPA DATA SEQUENCE MAATSFVLMT TFPNKELADE NQTLKEANLL NAVIVQRLT 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 282 K HA 0.000 4.332 4.320 0.020 0.000 0.191 282 K C 0.000 176.617 176.600 0.029 0.000 0.988 282 K CA 0.000 56.303 56.287 0.026 0.000 0.838 282 K CB 0.000 32.520 32.500 0.033 0.000 1.064 283 A N 0.545 123.382 122.820 0.028 0.000 2.294 283 A HA 0.260 4.606 4.320 0.044 0.000 0.309 283 A C -1.189 176.406 177.584 0.019 0.000 1.002 283 A CA 0.217 52.270 52.037 0.027 0.000 1.043 283 A CB 0.792 19.797 19.000 0.010 0.000 1.358 283 A HN 0.295 8.460 8.150 0.026 0.000 0.361 284 S N 2.938 118.661 115.700 0.038 0.000 2.325 284 S HA -0.211 4.267 4.470 0.013 0.000 0.214 284 S C 0.535 175.132 174.600 -0.006 0.000 1.031 284 S CA 1.266 59.482 58.200 0.026 0.000 0.972 284 S CB 0.469 63.703 63.200 0.057 0.000 0.908 284 S HN 0.330 8.680 8.310 0.066 0.000 0.453 285 S N -4.147 111.542 115.700 -0.018 0.000 2.769 285 S HA -0.233 4.122 4.470 -0.343 -0.091 0.264 285 S C -0.883 173.647 174.600 -0.116 0.000 1.288 285 S CA 1.295 59.397 58.200 -0.164 0.000 1.378 285 S CB -0.488 62.631 63.200 -0.136 0.000 1.702 285 S HN 0.007 8.348 8.310 0.051 0.000 0.656 286 S N -0.413 115.286 115.700 -0.002 0.000 3.041 286 S HA 0.226 4.718 4.470 0.037 0.000 0.250 286 S C -1.669 172.952 174.600 0.035 0.000 0.898 286 S CA -0.808 57.405 58.200 0.021 0.000 1.100 286 S CB 0.845 64.036 63.200 -0.016 0.000 1.149 286 S HN -0.548 7.646 8.310 0.017 0.126 0.540 287 I N 1.074 121.687 120.570 0.072 0.000 2.574 287 I HA -0.087 4.056 4.170 -0.044 0.000 0.291 287 I C -1.374 174.698 176.117 -0.076 0.000 1.131 287 I CA 0.661 61.946 61.300 -0.025 0.000 1.352 287 I CB -1.176 36.789 38.000 -0.058 0.000 1.431 287 I HN -0.503 7.802 8.210 0.157 0.000 0.543 288 L N 5.435 126.616 121.223 -0.071 0.000 2.354 288 L HA 0.369 4.645 4.340 -0.106 0.000 0.264 288 L C -0.746 176.078 176.870 -0.076 0.000 1.008 288 L CA -2.210 52.582 54.840 -0.080 0.000 0.819 288 L CB 3.152 45.179 42.059 -0.053 0.000 1.339 288 L HN -0.442 7.754 8.230 -0.056 0.000 0.420 289 I N 0.652 121.175 120.570 -0.079 0.000 2.612 289 I HA 0.003 4.127 4.170 -0.077 0.000 0.295 289 I C -0.976 175.104 176.117 -0.062 0.000 1.011 289 I CA -0.724 60.528 61.300 -0.080 0.000 1.326 289 I CB 2.012 39.946 38.000 -0.110 0.000 1.427 289 I HN 0.201 8.362 8.210 -0.082 0.000 0.537 290 N N 3.877 122.544 118.700 -0.055 0.000 2.447 290 N HA -0.078 4.641 4.740 -0.035 0.000 0.263 290 N C 0.786 176.274 175.510 -0.038 0.000 1.226 290 N CA 0.340 53.366 53.050 -0.040 0.000 0.906 290 N CB 0.566 39.032 38.487 -0.035 0.000 1.060 290 N HN 0.023 8.367 8.380 -0.059 0.000 0.468 291 E N 2.147 122.329 120.200 -0.030 0.000 2.352 291 E HA -0.389 3.946 4.350 -0.025 0.000 0.203 291 E C -0.254 176.333 176.600 -0.021 0.000 1.024 291 E CA 2.207 58.593 56.400 -0.024 0.000 0.842 291 E CB -1.011 28.677 29.700 -0.019 0.000 0.753 291 E HN 0.521 8.864 8.360 -0.028 0.000 0.508 292 A N -2.817 119.990 122.820 -0.022 0.000 2.251 292 A HA 0.040 4.353 4.320 -0.012 0.000 0.209 292 A C -0.289 177.282 177.584 -0.020 0.000 1.187 292 A CA 0.188 52.215 52.037 -0.017 0.000 0.823 292 A CB -0.093 18.897 19.000 -0.015 0.000 0.846 292 A HN -0.245 7.860 8.150 -0.024 0.030 0.486 293 E N -1.781 118.399 120.200 -0.033 0.000 2.343 293 E HA 0.414 4.749 4.350 -0.026 0.000 0.270 293 E C -2.769 173.799 176.600 -0.053 0.000 0.895 293 E CA -2.945 53.428 56.400 -0.046 0.000 0.767 293 E CB 3.185 32.840 29.700 -0.075 0.000 1.248 293 E HN 0.258 8.365 8.360 -0.037 0.230 0.440 294 P HA 0.067 4.503 4.420 0.027 0.000 0.274 294 P C -1.671 175.579 177.300 -0.084 0.000 1.231 294 P CA -0.239 62.875 63.100 0.023 0.000 0.790 294 P CB 0.824 32.620 31.700 0.161 0.000 0.951 295 T N -1.452 113.126 114.554 0.041 0.000 2.883 295 T HA 0.383 4.643 4.350 -0.150 0.000 0.301 295 T C -1.171 173.651 174.700 0.202 0.000 1.158 295 T CA -1.834 60.289 62.100 0.038 0.000 1.007 295 T CB 3.399 72.248 68.868 -0.032 0.000 1.186 295 T HN -0.076 8.209 8.240 0.076 0.000 0.499 296 T N 3.490 118.187 114.554 0.238 0.000 2.882 296 T HA 0.164 4.671 4.350 0.142 -0.071 0.287 296 T C -1.150 173.613 174.700 0.105 0.000 0.992 296 T CA -2.276 59.934 62.100 0.184 0.000 1.076 296 T CB 1.632 70.639 68.868 0.232 0.000 0.961 296 T HN 0.826 9.113 8.240 0.243 0.099 0.490 297 N N 7.385 126.123 118.700 0.063 0.000 2.504 297 N HA 0.571 5.441 4.740 -0.071 -0.173 0.280 297 N C -0.952 174.570 175.510 0.019 0.000 1.052 297 N CA -1.017 52.030 53.050 -0.004 0.000 0.887 297 N CB 2.297 40.775 38.487 -0.014 0.000 1.323 297 N HN 0.994 9.294 8.380 0.068 0.120 0.509 298 I N 3.075 123.654 120.570 0.014 0.000 2.304 298 I HA 0.133 4.533 4.170 0.061 -0.193 0.291 298 I C -1.150 174.964 176.117 -0.005 0.000 1.018 298 I CA -0.874 60.455 61.300 0.048 0.000 1.260 298 I CB 0.613 38.695 38.000 0.136 0.000 1.390 298 I HN 1.236 9.324 8.210 -0.043 0.096 0.475 299 Q N 8.496 128.302 119.800 0.010 0.000 2.340 299 Q HA 0.472 4.931 4.340 -0.019 -0.130 0.259 299 Q C -0.525 175.482 176.000 0.013 0.000 0.964 299 Q CA -1.378 54.425 55.803 -0.000 0.000 0.900 299 Q CB 2.194 30.936 28.738 0.007 0.000 1.228 299 Q HN -0.176 8.110 8.270 0.027 0.000 0.449 300 I N 2.408 122.981 120.570 0.005 0.000 2.428 300 I HA 0.580 4.904 4.170 0.029 -0.136 0.296 300 I C -2.218 173.910 176.117 0.019 0.000 0.985 300 I CA -2.292 59.017 61.300 0.016 0.000 1.260 300 I CB 2.550 40.547 38.000 -0.004 0.000 1.389 300 I HN 0.805 9.011 8.210 -0.007 0.000 0.484 301 R N 5.427 125.944 120.500 0.029 0.000 2.451 301 R HA 0.400 4.893 4.340 0.022 -0.140 0.307 301 R C -1.408 174.914 176.300 0.036 0.000 0.965 301 R CA -1.791 54.325 56.100 0.028 0.000 0.865 301 R CB 2.884 33.199 30.300 0.025 0.000 1.174 301 R HN -0.283 8.009 8.270 0.037 0.000 0.455 302 L N 5.368 126.612 121.223 0.035 0.000 2.473 302 L HA -0.072 4.441 4.340 0.057 -0.139 0.268 302 L C 0.983 177.875 176.870 0.037 0.000 1.215 302 L CA -0.051 54.815 54.840 0.043 0.000 0.823 302 L CB 0.567 42.650 42.059 0.039 0.000 1.099 302 L HN 0.692 8.806 8.230 0.029 0.132 0.483 303 A N 2.590 125.433 122.820 0.039 0.000 2.016 303 A HA -0.157 4.180 4.320 0.028 0.000 0.217 303 A C 0.456 178.055 177.584 0.026 0.000 1.162 303 A CA 2.478 54.533 52.037 0.031 0.000 0.662 303 A CB 0.257 19.276 19.000 0.032 0.000 0.812 303 A HN 0.216 8.394 8.150 0.047 0.000 0.450 304 D N -4.030 116.386 120.400 0.027 0.000 2.870 304 D HA -0.105 4.547 4.640 0.019 0.000 0.241 304 D C 0.345 176.657 176.300 0.020 0.000 1.234 304 D CA -0.920 53.093 54.000 0.022 0.000 0.844 304 D CB -2.123 38.691 40.800 0.024 0.000 1.051 304 D HN -0.249 8.117 8.370 0.032 0.023 0.469 305 G N -0.876 107.935 108.800 0.019 0.000 2.324 305 G HA2 -0.372 3.597 3.960 0.015 0.000 0.292 305 G HA3 -0.372 3.596 3.960 0.014 0.000 0.292 305 G C -0.703 174.207 174.900 0.017 0.000 1.079 305 G CA 0.328 45.438 45.100 0.016 0.000 1.026 305 G HN -0.543 7.653 8.290 0.020 0.106 0.506 306 G N -1.695 107.118 108.800 0.020 0.000 2.441 306 G HA2 0.204 4.174 3.960 0.017 0.000 0.334 306 G HA3 0.204 4.179 3.960 0.024 0.000 0.334 306 G C -2.632 172.279 174.900 0.018 0.000 1.161 306 G CA -1.027 44.086 45.100 0.020 0.000 0.935 306 G HN -0.573 7.631 8.290 0.023 0.099 0.488 307 R N 0.978 121.486 120.500 0.015 0.000 2.510 307 R HA 0.338 4.806 4.340 0.014 -0.119 0.287 307 R C -1.783 174.524 176.300 0.013 0.000 1.084 307 R CA -0.162 55.946 56.100 0.013 0.000 0.934 307 R CB 2.557 32.863 30.300 0.010 0.000 1.201 307 R HN 0.102 8.380 8.270 0.014 0.000 0.431 308 L N 7.510 128.740 121.223 0.012 0.000 2.505 308 L HA 0.477 4.832 4.340 0.026 0.000 0.266 308 L C -2.516 174.357 176.870 0.006 0.000 0.954 308 L CA -0.208 54.644 54.840 0.020 0.000 0.852 308 L CB 3.848 45.923 42.059 0.026 0.000 1.282 308 L HN 0.765 9.001 8.230 0.010 0.000 0.403 309 V N 5.978 125.894 119.914 0.004 0.000 2.439 309 V HA 0.072 4.167 4.120 -0.042 0.000 0.282 309 V C -0.809 175.221 176.094 -0.106 0.000 1.039 309 V CA -0.038 62.239 62.300 -0.038 0.000 0.913 309 V CB 1.101 32.908 31.823 -0.027 0.000 0.983 309 V HN 0.254 8.457 8.190 0.021 0.000 0.460 310 Q N 8.216 127.885 119.800 -0.218 0.000 2.327 310 Q HA 0.290 4.226 4.340 -0.672 0.000 0.270 310 Q C -1.574 174.053 176.000 -0.623 0.000 1.022 310 Q CA -1.659 53.808 55.803 -0.561 0.000 0.773 310 Q CB 2.427 30.846 28.738 -0.532 0.000 1.251 310 Q HN 0.634 8.710 8.270 -0.152 0.103 0.457 311 K N 4.452 124.441 120.400 -0.686 0.000 2.240 311 K HA 0.557 4.864 4.320 -0.277 -0.153 0.271 311 K C -0.967 175.269 176.600 -0.606 0.000 1.018 311 K CA -0.601 55.416 56.287 -0.451 0.000 0.874 311 K CB 1.515 33.869 32.500 -0.243 0.000 1.098 311 K HN 0.445 8.288 8.250 -0.678 0.000 0.458 312 F N 3.303 123.244 119.950 -0.015 0.000 2.594 312 F HA 0.174 4.756 4.527 0.092 0.000 0.335 312 F C -1.601 174.261 175.800 0.104 0.000 1.058 312 F CA -1.722 56.334 58.000 0.093 0.000 0.981 312 F CB 3.617 42.687 39.000 0.117 0.000 1.289 312 F HN 1.082 9.266 8.300 0.022 0.129 0.490 313 N N -1.419 117.525 118.700 0.406 0.000 2.563 313 N HA 0.346 5.075 4.740 -0.018 0.000 0.288 313 N C 1.256 176.933 175.510 0.279 0.000 1.246 313 N CA -1.784 51.358 53.050 0.153 0.000 0.946 313 N CB 1.772 40.298 38.487 0.064 0.000 1.213 313 N HN -0.309 8.469 8.380 0.664 0.000 0.578 314 H N -0.059 119.065 119.070 0.089 0.000 2.448 314 H HA -0.069 4.506 4.556 0.032 0.000 0.292 314 H C 0.522 175.874 175.328 0.040 0.000 1.035 314 H CA 3.166 59.242 56.048 0.045 0.000 1.349 314 H CB 0.614 30.390 29.762 0.024 0.000 1.425 314 H HN 0.538 8.602 8.280 -0.361 0.000 0.539 315 S N -4.152 111.644 115.700 0.160 0.000 2.561 315 S HA 0.122 4.642 4.470 0.083 0.000 0.245 315 S C -0.228 174.452 174.600 0.133 0.000 1.001 315 S CA -1.280 56.983 58.200 0.105 0.000 1.002 315 S CB -0.709 62.535 63.200 0.073 0.000 0.805 315 S HN -0.100 8.279 8.310 0.115 0.000 0.458 316 H N 3.505 122.597 119.070 0.038 0.000 3.676 316 H HA -0.063 4.512 4.556 0.033 0.000 0.169 316 H C -2.478 172.851 175.328 0.002 0.000 1.513 316 H CA 0.408 56.476 56.048 0.034 0.000 1.693 316 H CB 1.769 31.578 29.762 0.078 0.000 1.222 316 H HN -0.923 7.400 8.280 0.214 0.085 0.628 317 R N -4.886 114.980 120.500 -1.056 0.000 6.214 317 R HA 0.035 4.225 4.340 -0.463 -0.128 0.254 317 R C -0.240 175.492 176.300 -0.948 0.000 0.907 317 R CA -0.477 55.211 56.100 -0.687 0.000 1.634 317 R CB 1.066 31.239 30.300 -0.213 0.000 1.185 317 R HN -0.300 6.181 8.270 -2.982 0.000 0.764 318 I N 3.901 124.065 120.570 -0.677 0.000 2.567 318 I HA -0.360 3.306 4.170 -0.840 0.000 0.257 318 I C 1.321 177.289 176.117 -0.249 0.000 1.184 318 I CA 2.875 63.833 61.300 -0.571 0.000 1.451 318 I CB -0.926 36.808 38.000 -0.443 0.000 1.089 318 I HN 0.895 9.100 8.210 -0.532 -0.314 0.441 319 S N 0.961 116.557 115.700 -0.174 0.000 2.423 319 S HA -0.403 4.049 4.470 -0.030 0.000 0.238 319 S C 1.329 175.954 174.600 0.041 0.000 1.028 319 S CA 3.006 61.180 58.200 -0.044 0.000 1.000 319 S CB -0.675 62.505 63.200 -0.033 0.000 0.797 319 S HN -0.191 8.023 8.310 -0.229 -0.042 0.487 320 D N 0.731 121.191 120.400 0.100 0.000 2.234 320 D HA -0.053 4.717 4.640 0.216 0.000 0.205 320 D C 1.486 177.964 176.300 0.298 0.000 0.962 320 D CA 2.265 56.434 54.000 0.280 0.000 0.855 320 D CB 0.326 41.526 40.800 0.667 0.000 0.951 320 D HN -0.238 7.964 8.370 -0.005 0.165 0.500 321 I N 0.571 121.269 120.570 0.212 0.000 2.248 321 I HA -0.510 3.936 4.170 0.459 0.000 0.248 321 I C 0.890 177.161 176.117 0.256 0.000 1.107 321 I CA 3.136 64.598 61.300 0.270 0.000 1.373 321 I CB 0.027 38.052 38.000 0.042 0.000 1.055 321 I HN 0.315 8.360 8.210 0.046 0.193 0.418 322 R N -1.383 119.218 120.500 0.167 0.000 2.103 322 R HA -0.340 4.092 4.340 0.155 0.000 0.242 322 R C 2.363 178.760 176.300 0.161 0.000 1.142 322 R CA 3.638 59.827 56.100 0.149 0.000 0.960 322 R CB -0.457 29.905 30.300 0.103 0.000 0.858 322 R HN -0.493 7.834 8.270 0.121 0.016 0.439 323 L N -3.291 118.036 121.223 0.174 0.000 2.217 323 L HA -0.140 4.258 4.340 0.097 0.000 0.211 323 L C 1.471 178.434 176.870 0.155 0.000 1.107 323 L CA 2.926 57.850 54.840 0.140 0.000 0.783 323 L CB -0.785 41.353 42.059 0.132 0.000 0.919 323 L HN -0.445 7.794 8.230 0.186 0.103 0.442 324 F N 0.888 120.890 119.950 0.087 0.000 2.084 324 F HA -0.441 4.111 4.527 0.041 0.000 0.296 324 F C 1.554 177.371 175.800 0.029 0.000 1.111 324 F CA 4.660 62.699 58.000 0.064 0.000 1.224 324 F CB 0.446 39.520 39.000 0.124 0.000 0.991 324 F HN -0.691 7.721 8.300 0.419 0.139 0.471 325 I N -1.169 119.561 120.570 0.267 0.000 2.127 325 I HA -0.566 3.668 4.170 0.106 0.000 0.241 325 I C 1.530 177.679 176.117 0.054 0.000 1.075 325 I CA 4.188 65.563 61.300 0.125 0.000 1.334 325 I CB -0.177 37.899 38.000 0.128 0.000 1.040 325 I HN 0.148 8.558 8.210 0.333 0.000 0.405 326 V N -1.513 118.441 119.914 0.067 0.000 2.867 326 V HA -0.421 3.723 4.120 0.041 0.000 0.260 326 V C 1.163 177.247 176.094 -0.016 0.000 1.099 326 V CA 3.177 65.498 62.300 0.035 0.000 1.122 326 V CB -0.527 31.325 31.823 0.048 0.000 0.708 326 V HN -0.622 7.629 8.190 0.102 0.000 0.490 327 D N -0.226 120.136 120.400 -0.063 0.000 2.194 327 D HA -0.085 4.498 4.640 -0.095 0.000 0.204 327 D C -0.162 176.046 176.300 -0.154 0.000 0.964 327 D CA 1.160 55.078 54.000 -0.137 0.000 0.846 327 D CB 0.485 41.128 40.800 -0.262 0.000 0.962 327 D HN -0.555 7.600 8.370 -0.047 0.187 0.490 328 A N -2.993 119.734 122.820 -0.156 0.000 2.897 328 A HA 0.218 4.482 4.320 -0.094 0.000 0.230 328 A C -0.415 177.134 177.584 -0.058 0.000 0.896 328 A CA 0.198 52.163 52.037 -0.120 0.000 1.114 328 A CB 1.292 20.179 19.000 -0.189 0.000 1.230 328 A HN -0.713 7.252 8.150 -0.148 0.096 0.481 329 R N -0.364 120.123 120.500 -0.023 0.000 3.130 329 R HA 0.587 4.931 4.340 0.008 0.000 0.348 329 R C -1.485 174.830 176.300 0.025 0.000 1.241 329 R CA -3.613 52.495 56.100 0.013 0.000 1.141 329 R CB -1.605 28.720 30.300 0.043 0.000 1.453 329 R HN -0.361 7.896 8.270 -0.022 0.000 0.590 330 P HA -0.009 4.421 4.420 0.016 0.000 0.218 330 P C 0.052 177.365 177.300 0.022 0.000 1.152 330 P CA 1.866 64.974 63.100 0.013 0.000 0.826 330 P CB -0.213 31.487 31.700 -0.000 0.000 0.790 331 A N -1.011 121.822 122.820 0.022 0.000 1.872 331 A HA -0.172 4.162 4.320 0.024 0.000 0.214 331 A C 1.311 178.922 177.584 0.046 0.000 1.187 331 A CA 1.813 53.867 52.037 0.028 0.000 0.614 331 A CB -0.592 18.423 19.000 0.024 0.000 0.826 331 A HN 0.200 8.359 8.150 0.015 0.000 0.442 332 M N -2.087 117.550 119.600 0.062 0.000 2.086 332 M HA -0.273 4.267 4.480 0.101 0.000 0.261 332 M C 0.204 176.560 176.300 0.093 0.000 1.067 332 M CA 1.230 56.590 55.300 0.100 0.000 1.116 332 M CB 0.580 33.266 32.600 0.143 0.000 1.348 332 M HN -0.480 7.842 8.290 0.052 0.000 0.407 333 A N -2.768 120.101 122.820 0.081 0.000 2.640 333 A HA -0.326 4.031 4.320 0.061 0.000 0.300 333 A C -0.664 176.966 177.584 0.077 0.000 1.499 333 A CA 0.554 52.631 52.037 0.066 0.000 0.759 333 A CB -2.007 17.020 19.000 0.046 0.000 1.048 333 A HN -0.479 7.716 8.150 0.075 0.000 0.450 334 A N -4.281 118.609 122.820 0.116 0.000 2.919 334 A HA -0.243 4.158 4.320 0.135 0.000 0.280 334 A C -1.562 176.068 177.584 0.078 0.000 1.379 334 A CA 0.353 52.450 52.037 0.100 0.000 0.729 334 A CB -0.412 18.618 19.000 0.051 0.000 1.084 334 A HN 0.173 8.414 8.150 0.150 -0.000 0.420 335 T N -0.756 113.888 114.554 0.150 0.000 2.925 335 T HA 0.022 4.405 4.350 0.054 0.000 0.285 335 T C -0.262 174.422 174.700 -0.027 0.000 1.021 335 T CA -1.164 61.001 62.100 0.109 0.000 1.042 335 T CB 2.114 71.103 68.868 0.201 0.000 1.037 335 T HN -0.467 7.946 8.240 0.289 0.000 0.481 336 S N 6.551 122.213 115.700 -0.063 0.000 2.423 336 S HA 0.144 4.398 4.470 -0.359 0.000 0.302 336 S C -1.095 173.453 174.600 -0.085 0.000 1.143 336 S CA 0.502 58.592 58.200 -0.183 0.000 1.080 336 S CB -0.457 62.692 63.200 -0.085 0.000 1.081 336 S HN 0.338 8.643 8.310 -0.009 0.000 0.522 337 F N 2.998 122.964 119.950 0.027 0.000 2.588 337 F HA 0.888 5.559 4.527 0.028 -0.127 0.314 337 F C -1.791 174.027 175.800 0.029 0.000 1.069 337 F CA -3.756 54.263 58.000 0.031 0.000 0.931 337 F CB 2.677 41.702 39.000 0.042 0.000 1.260 337 F HN -0.484 7.091 8.300 -1.209 0.000 0.465 338 V N 0.135 120.253 119.914 0.340 0.000 3.077 338 V HA 0.396 4.702 4.120 0.309 0.000 0.299 338 V C -2.663 173.534 176.094 0.171 0.000 1.276 338 V CA -1.489 60.951 62.300 0.232 0.000 0.993 338 V CB 3.303 35.180 31.823 0.089 0.000 1.076 338 V HN 0.170 8.532 8.190 0.287 0.000 0.434 339 L N 1.392 122.697 121.223 0.137 0.000 2.323 339 L HA 0.965 5.495 4.340 0.090 -0.136 0.265 339 L C -2.304 174.606 176.870 0.067 0.000 1.012 339 L CA -2.033 52.864 54.840 0.094 0.000 0.820 339 L CB 3.723 45.839 42.059 0.093 0.000 1.334 339 L HN 0.248 8.562 8.230 0.141 0.000 0.427 340 M N -0.117 119.518 119.600 0.058 0.000 2.520 340 M HA 0.386 4.890 4.480 0.041 0.000 0.283 340 M C -2.244 174.089 176.300 0.056 0.000 1.237 340 M CA -0.233 55.096 55.300 0.048 0.000 0.885 340 M CB 4.614 37.238 32.600 0.040 0.000 1.727 340 M HN 0.675 9.002 8.290 0.061 0.000 0.468 341 T N 3.200 117.789 114.554 0.058 0.000 2.749 341 T HA 0.367 4.779 4.350 0.103 0.000 0.295 341 T C 0.620 175.376 174.700 0.094 0.000 0.936 341 T CA -1.476 60.678 62.100 0.089 0.000 1.060 341 T CB 1.209 70.127 68.868 0.083 0.000 0.904 341 T HN 0.144 8.412 8.240 0.047 0.000 0.500 342 T N 7.901 122.517 114.554 0.103 0.000 3.043 342 T HA -0.080 4.279 4.350 0.015 0.000 0.263 342 T C 0.420 175.124 174.700 0.006 0.000 1.094 342 T CA 2.169 64.287 62.100 0.031 0.000 1.127 342 T CB -0.356 68.505 68.868 -0.011 0.000 0.905 342 T HN 0.539 8.856 8.240 0.130 0.000 0.490 343 F N 4.300 124.249 119.950 -0.000 0.000 2.014 343 F HA -0.073 4.452 4.527 -0.002 0.000 0.295 343 F C -0.465 175.333 175.800 -0.005 0.000 1.145 343 F CA 2.836 60.834 58.000 -0.003 0.000 1.178 343 F CB -1.901 37.095 39.000 -0.006 0.000 0.972 343 F HN -0.375 8.114 8.300 0.369 0.032 0.476 344 P HA 0.052 4.533 4.420 0.102 0.000 0.255 344 P C -1.607 175.730 177.300 0.063 0.000 1.357 344 P CA -0.390 62.776 63.100 0.111 0.000 0.839 344 P CB -0.547 31.205 31.700 0.086 0.000 1.356 345 N N -1.941 116.792 118.700 0.055 0.000 2.698 345 N HA -0.462 4.381 4.740 0.025 -0.088 0.258 345 N C -1.647 173.879 175.510 0.027 0.000 0.978 345 N CA 1.202 54.269 53.050 0.028 0.000 0.777 345 N CB -0.866 37.627 38.487 0.010 0.000 0.907 345 N HN 0.038 8.304 8.380 0.071 0.156 0.543 346 K N -1.117 119.303 120.400 0.034 0.000 2.385 346 K HA 0.219 4.550 4.320 0.017 0.000 0.248 346 K C -2.003 174.610 176.600 0.022 0.000 0.955 346 K CA -1.413 54.888 56.287 0.023 0.000 0.816 346 K CB 4.086 36.599 32.500 0.022 0.000 1.250 346 K HN -0.717 7.568 8.250 0.047 -0.007 0.434 347 E N 2.431 122.640 120.200 0.014 0.000 2.259 347 E HA -0.037 4.325 4.350 0.021 0.000 0.281 347 E C -0.064 176.540 176.600 0.006 0.000 1.027 347 E CA -0.642 55.766 56.400 0.014 0.000 0.838 347 E CB 0.333 30.038 29.700 0.009 0.000 1.066 347 E HN 0.250 8.616 8.360 0.010 0.000 0.401 348 L N 6.316 127.543 121.223 0.007 0.000 2.435 348 L HA -0.185 4.145 4.340 -0.016 0.000 0.258 348 L C -0.100 176.758 176.870 -0.020 0.000 1.257 348 L CA 1.531 56.365 54.840 -0.011 0.000 0.823 348 L CB 0.617 42.669 42.059 -0.011 0.000 1.111 348 L HN 0.086 8.327 8.230 0.018 0.000 0.543 349 A N -1.800 120.996 122.820 -0.040 0.000 2.134 349 A HA -0.062 4.240 4.320 -0.030 0.000 0.169 349 A C -1.292 176.254 177.584 -0.064 0.000 1.465 349 A CA -0.073 51.940 52.037 -0.040 0.000 1.855 349 A CB 0.668 19.649 19.000 -0.031 0.000 1.812 349 A HN 0.146 8.262 8.150 -0.056 0.000 0.866 350 D N -2.631 117.725 120.400 -0.074 0.000 9.888 350 D HA -0.316 4.269 4.640 -0.092 0.000 0.356 350 D C -0.721 175.532 176.300 -0.078 0.000 2.948 350 D CA 1.381 55.323 54.000 -0.097 0.000 2.242 350 D CB 0.420 41.127 40.800 -0.155 0.000 1.138 350 D HN -0.323 8.009 8.370 -0.063 0.000 1.101 351 E N -1.523 118.628 120.200 -0.081 0.000 3.762 351 E HA -0.001 4.320 4.350 -0.049 0.000 0.198 351 E C -1.376 175.188 176.600 -0.060 0.000 1.298 351 E CA 0.244 56.609 56.400 -0.058 0.000 1.439 351 E CB 1.855 31.529 29.700 -0.043 0.000 2.030 351 E HN 0.353 8.655 8.360 -0.097 0.000 0.547 352 N N -2.527 116.139 118.700 -0.057 0.000 2.003 352 N HA 0.056 4.763 4.740 -0.056 0.000 0.271 352 N C 0.771 176.255 175.510 -0.043 0.000 1.166 352 N CA 0.286 53.308 53.050 -0.047 0.000 0.760 352 N CB 0.613 39.086 38.487 -0.024 0.000 1.607 352 N HN -0.128 8.220 8.380 -0.054 0.000 0.588 353 Q N 0.763 120.541 119.800 -0.038 0.000 2.483 353 Q HA -0.137 4.197 4.340 -0.010 0.000 0.527 353 Q C 0.240 176.220 176.000 -0.034 0.000 1.124 353 Q CA 1.600 57.388 55.803 -0.024 0.000 1.021 353 Q CB 0.112 28.837 28.738 -0.021 0.000 2.953 353 Q HN -0.019 8.228 8.270 -0.038 0.000 0.488 354 T N -6.228 108.314 114.554 -0.020 0.000 3.244 354 T HA -0.141 4.487 4.350 0.018 -0.268 0.422 354 T C 0.313 174.966 174.700 -0.078 0.000 1.121 354 T CA 0.940 63.033 62.100 -0.012 0.000 1.112 354 T CB 0.621 69.496 68.868 0.012 0.000 1.369 354 T HN -0.126 8.107 8.240 -0.012 0.000 0.513 355 L N -1.170 120.016 121.223 -0.063 0.000 2.624 355 L HA 0.528 4.882 4.340 -0.254 -0.167 0.222 355 L C 1.800 178.625 176.870 -0.075 0.000 1.046 355 L CA 0.748 55.496 54.840 -0.154 0.000 0.872 355 L CB 1.357 43.321 42.059 -0.159 0.000 1.190 355 L HN -0.323 7.882 8.230 0.011 0.032 0.487 356 K N 0.429 120.829 120.400 -0.000 0.000 2.217 356 K HA -0.259 4.043 4.320 -0.030 0.000 0.202 356 K C 1.832 178.412 176.600 -0.034 0.000 1.051 356 K CA 3.177 59.457 56.287 -0.012 0.000 0.952 356 K CB -0.610 31.905 32.500 0.025 0.000 0.736 356 K HN 0.774 8.924 8.250 0.044 0.126 0.453 357 E N 0.629 120.812 120.200 -0.029 0.000 2.273 357 E HA -0.277 4.059 4.350 -0.024 0.000 0.198 357 E C 1.202 177.778 176.600 -0.041 0.000 1.002 357 E CA 2.545 58.926 56.400 -0.031 0.000 0.828 357 E CB -0.599 29.084 29.700 -0.029 0.000 0.747 357 E HN -0.397 7.923 8.360 -0.021 0.027 0.491 358 A N -2.400 120.387 122.820 -0.054 0.000 2.178 358 A HA -0.231 4.170 4.320 -0.051 -0.111 0.218 358 A C 0.009 177.567 177.584 -0.043 0.000 1.157 358 A CA 0.975 52.979 52.037 -0.055 0.000 0.689 358 A CB 0.367 19.322 19.000 -0.075 0.000 0.787 358 A HN -0.580 7.481 8.150 -0.064 0.050 0.465 359 N N -4.106 114.568 118.700 -0.043 0.000 2.936 359 N HA -0.325 4.389 4.740 -0.043 0.000 0.236 359 N C -0.930 174.555 175.510 -0.041 0.000 0.930 359 N CA 1.812 54.838 53.050 -0.040 0.000 0.966 359 N CB -1.993 36.476 38.487 -0.029 0.000 1.090 359 N HN 0.445 8.602 8.380 -0.046 0.196 0.592 360 L N -3.157 118.040 121.223 -0.043 0.000 2.640 360 L HA 0.025 4.351 4.340 -0.023 0.000 0.230 360 L C 0.201 177.041 176.870 -0.049 0.000 1.123 360 L CA -0.843 53.976 54.840 -0.034 0.000 0.900 360 L CB 0.397 42.440 42.059 -0.027 0.000 1.146 360 L HN -0.353 7.748 8.230 -0.048 0.100 0.484 361 L N -0.037 121.144 121.223 -0.070 0.000 2.843 361 L HA -0.260 4.044 4.340 -0.061 0.000 0.296 361 L C -0.512 176.275 176.870 -0.138 0.000 1.228 361 L CA 1.304 56.085 54.840 -0.098 0.000 1.188 361 L CB -1.931 40.045 42.059 -0.138 0.000 1.475 361 L HN -0.170 7.954 8.230 -0.068 0.064 0.433 362 N N 3.017 121.654 118.700 -0.106 0.000 2.280 362 N HA -0.060 4.527 4.740 -0.254 0.000 0.192 362 N C 0.344 175.753 175.510 -0.167 0.000 1.109 362 N CA 0.690 53.635 53.050 -0.175 0.000 0.855 362 N CB 1.165 39.596 38.487 -0.093 0.000 0.974 362 N HN 0.342 8.681 8.380 -0.055 0.008 0.482 363 A N -2.193 120.574 122.820 -0.089 0.000 2.640 363 A HA -0.353 3.984 4.320 0.028 0.000 0.233 363 A C -2.491 175.106 177.584 0.022 0.000 0.621 363 A CA 1.989 54.010 52.037 -0.027 0.000 1.214 363 A CB -1.277 17.674 19.000 -0.081 0.000 1.351 363 A HN 0.258 8.306 8.150 -0.070 0.060 0.694 364 V N -1.813 118.112 119.914 0.019 0.000 2.380 364 V HA 0.505 4.851 4.120 0.060 -0.190 0.286 364 V C -1.575 174.574 176.094 0.092 0.000 1.015 364 V CA -1.578 60.761 62.300 0.066 0.000 0.834 364 V CB 0.833 32.709 31.823 0.088 0.000 1.009 364 V HN -0.477 7.578 8.190 -0.022 0.122 0.428 365 I N 8.112 128.733 120.570 0.085 0.000 2.707 365 I HA 0.113 4.342 4.170 0.097 0.000 0.309 365 I C -2.153 174.011 176.117 0.077 0.000 1.001 365 I CA -1.278 60.075 61.300 0.088 0.000 1.129 365 I CB 3.741 41.793 38.000 0.087 0.000 1.308 365 I HN -0.398 7.860 8.210 0.080 0.000 0.466 366 V N 2.840 122.797 119.914 0.072 0.000 2.378 366 V HA 0.392 4.544 4.120 0.054 0.000 0.288 366 V C -2.504 173.626 176.094 0.060 0.000 1.016 366 V CA -2.373 59.962 62.300 0.059 0.000 0.840 366 V CB 2.474 34.328 31.823 0.053 0.000 0.994 366 V HN -0.136 8.098 8.190 0.074 0.000 0.431 367 Q N 9.727 129.561 119.800 0.058 0.000 2.230 367 Q HA 0.270 4.775 4.340 0.085 -0.114 0.253 367 Q C -1.710 174.332 176.000 0.070 0.000 0.919 367 Q CA -0.833 55.012 55.803 0.070 0.000 0.908 367 Q CB 2.720 31.490 28.738 0.053 0.000 1.245 367 Q HN -0.077 8.223 8.270 0.049 0.000 0.437 368 R N 6.140 126.695 120.500 0.091 0.000 2.388 368 R HA 0.312 4.692 4.340 0.066 0.000 0.314 368 R C -2.152 174.219 176.300 0.118 0.000 0.959 368 R CA -1.151 54.999 56.100 0.083 0.000 0.851 368 R CB 2.587 32.927 30.300 0.067 0.000 1.168 368 R HN 0.920 9.144 8.270 0.115 0.115 0.472 369 L N 8.033 129.321 121.223 0.109 0.000 2.275 369 L HA 0.265 4.743 4.340 0.230 0.000 0.288 369 L C -1.399 175.535 176.870 0.106 0.000 1.046 369 L CA -0.352 54.577 54.840 0.147 0.000 0.805 369 L CB 0.364 42.493 42.059 0.116 0.000 1.193 369 L HN -0.040 8.238 8.230 0.081 0.000 0.426 370 T N 0.000 114.618 114.554 0.107 0.000 3.816 370 T HA 0.000 4.385 4.350 0.058 0.000 0.228 370 T CA 0.000 62.140 62.100 0.066 0.000 1.349 370 T CB 0.000 68.897 68.868 0.048 0.000 0.612 370 T HN 0.000 8.322 8.240 0.136 0.000 0.658