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 2ka4_1_A DATA FIRST_RESID 340 DATA SEQUENCE ATGPTADPEK RKLIQQQLVL LLHAHKCQRR EQANGEVRAC SLPHCRTMKN DATA SEQUENCE VLNHMTHCQA GKACQVAHCA SSRQIISHWK NCTRHDCPVC LPLKNASDKR 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 340 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 340 A C 0.000 177.582 177.584 -0.004 0.000 1.274 340 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 340 A CB 0.000 19.000 19.000 -0.001 0.000 0.831 341 T N -4.533 110.019 114.554 -0.004 0.000 3.028 341 T HA 0.099 4.446 4.350 -0.006 0.000 0.262 341 T C 0.934 175.630 174.700 -0.006 0.000 0.916 341 T CA -0.166 61.931 62.100 -0.005 0.000 0.873 341 T CB 0.887 69.752 68.868 -0.004 0.000 1.232 341 T HN -0.324 7.914 8.240 -0.003 0.000 0.529 342 G N 2.295 111.092 108.800 -0.005 0.000 2.621 342 G HA2 0.188 4.145 3.960 -0.005 0.000 0.271 342 G HA3 0.188 4.146 3.960 -0.004 0.000 0.271 342 G C -1.514 173.382 174.900 -0.006 0.000 1.236 342 G CA -1.963 43.134 45.100 -0.005 0.000 0.958 342 G HN -0.131 8.157 8.290 -0.004 0.000 0.512 343 P HA -0.180 4.235 4.420 -0.009 0.000 0.223 343 P C 0.306 177.601 177.300 -0.008 0.000 1.144 343 P CA 1.498 64.594 63.100 -0.008 0.000 0.783 343 P CB -0.074 31.622 31.700 -0.007 0.000 0.771 344 T N -5.655 108.895 114.554 -0.006 0.000 3.035 344 T HA -0.100 4.248 4.350 -0.004 0.000 0.268 344 T C 0.428 175.124 174.700 -0.007 0.000 1.109 344 T CA 0.249 62.346 62.100 -0.005 0.000 1.119 344 T CB 0.267 69.134 68.868 -0.003 0.000 0.900 344 T HN -0.139 8.041 8.240 -0.005 0.058 0.503 345 A N 0.755 123.570 122.820 -0.008 0.000 1.895 345 A HA 0.078 4.391 4.320 -0.011 0.000 0.198 345 A C -1.263 176.313 177.584 -0.014 0.000 1.709 345 A CA -0.255 51.776 52.037 -0.010 0.000 1.194 345 A CB 1.951 20.946 19.000 -0.007 0.000 1.260 345 A HN -0.405 7.589 8.150 -0.008 0.151 0.441 346 D N 1.613 122.006 120.400 -0.012 0.000 3.651 346 D HA -0.239 4.394 4.640 -0.011 0.000 0.191 346 D C -1.118 175.172 176.300 -0.016 0.000 1.196 346 D CA 0.233 54.225 54.000 -0.014 0.000 0.897 346 D CB -0.491 40.300 40.800 -0.015 0.000 0.872 346 D HN -0.013 8.350 8.370 -0.010 0.000 0.441 347 P HA -0.318 4.092 4.420 -0.016 0.000 0.217 347 P C 1.362 178.651 177.300 -0.018 0.000 1.151 347 P CA 2.346 65.437 63.100 -0.015 0.000 0.849 347 P CB 0.258 31.951 31.700 -0.011 0.000 0.787 348 E N -2.421 117.769 120.200 -0.016 0.000 2.028 348 E HA -0.273 4.067 4.350 -0.017 0.000 0.191 348 E C 2.081 178.668 176.600 -0.022 0.000 0.988 348 E CA 2.883 59.273 56.400 -0.017 0.000 0.799 348 E CB -0.229 29.462 29.700 -0.015 0.000 0.755 348 E HN -0.308 8.115 8.360 -0.014 -0.072 0.447 349 K N -0.659 119.728 120.400 -0.022 0.000 2.057 349 K HA -0.338 3.967 4.320 -0.025 0.000 0.207 349 K C 2.198 178.778 176.600 -0.033 0.000 1.049 349 K CA 2.910 59.182 56.287 -0.026 0.000 0.931 349 K CB 0.043 32.529 32.500 -0.024 0.000 0.714 349 K HN -0.376 8.211 8.250 -0.019 -0.348 0.440 350 R N -1.740 118.740 120.500 -0.034 0.000 2.096 350 R HA -0.340 3.969 4.340 -0.051 0.000 0.240 350 R C 2.093 178.365 176.300 -0.046 0.000 1.139 350 R CA 3.046 59.121 56.100 -0.042 0.000 0.952 350 R CB -0.336 29.943 30.300 -0.035 0.000 0.854 350 R HN 0.224 8.477 8.270 -0.028 0.000 0.436 351 K N -0.837 119.540 120.400 -0.038 0.000 2.097 351 K HA -0.168 4.352 4.320 -0.046 -0.228 0.205 351 K C 2.463 179.037 176.600 -0.044 0.000 1.050 351 K CA 3.055 59.318 56.287 -0.040 0.000 0.938 351 K CB -0.473 32.008 32.500 -0.032 0.000 0.718 351 K HN -0.758 7.473 8.250 -0.032 0.000 0.442 352 L N -1.504 119.696 121.223 -0.039 0.000 2.017 352 L HA -0.298 4.149 4.340 -0.040 -0.132 0.208 352 L C 2.511 179.357 176.870 -0.041 0.000 1.073 352 L CA 3.097 57.914 54.840 -0.038 0.000 0.745 352 L CB -0.063 41.978 42.059 -0.030 0.000 0.894 352 L HN -0.595 7.531 8.230 -0.035 0.083 0.432 353 I N -4.453 116.090 120.570 -0.045 0.000 2.252 353 I HA -0.497 3.653 4.170 -0.034 0.000 0.245 353 I C 1.883 177.961 176.117 -0.064 0.000 1.102 353 I CA 3.139 64.409 61.300 -0.049 0.000 1.385 353 I CB -1.402 36.562 38.000 -0.060 0.000 1.064 353 I HN -0.329 7.854 8.210 -0.046 0.000 0.414 354 Q N 0.437 120.191 119.800 -0.077 0.000 2.077 354 Q HA -0.494 3.776 4.340 -0.116 0.000 0.206 354 Q C 2.893 178.838 176.000 -0.092 0.000 0.989 354 Q CA 3.749 59.495 55.803 -0.095 0.000 0.853 354 Q CB -0.320 28.365 28.738 -0.089 0.000 0.907 354 Q HN -0.469 7.758 8.270 -0.071 0.000 0.418 355 Q N -1.113 118.644 119.800 -0.072 0.000 2.050 355 Q HA -0.402 3.896 4.340 -0.070 0.000 0.202 355 Q C 2.324 178.285 176.000 -0.066 0.000 0.980 355 Q CA 3.340 59.103 55.803 -0.067 0.000 0.840 355 Q CB -0.251 28.452 28.738 -0.059 0.000 0.898 355 Q HN 0.060 8.292 8.270 -0.064 0.000 0.424 356 Q N 0.584 120.350 119.800 -0.057 0.000 2.084 356 Q HA -0.322 3.979 4.340 -0.064 0.000 0.202 356 Q C 2.292 178.273 176.000 -0.032 0.000 0.978 356 Q CA 3.281 59.058 55.803 -0.044 0.000 0.844 356 Q CB 0.019 28.752 28.738 -0.009 0.000 0.898 356 Q HN -0.574 7.665 8.270 -0.052 0.000 0.426 357 L N -0.016 121.181 121.223 -0.043 0.000 1.971 357 L HA -0.456 3.878 4.340 -0.010 0.000 0.215 357 L C 1.871 178.694 176.870 -0.078 0.000 1.072 357 L CA 3.239 58.048 54.840 -0.052 0.000 0.758 357 L CB -0.027 41.983 42.059 -0.083 0.000 0.889 357 L HN 0.022 8.222 8.230 -0.051 0.000 0.433 358 V N -1.251 118.593 119.914 -0.116 0.000 2.343 358 V HA -0.488 3.544 4.120 -0.147 0.000 0.247 358 V C 2.285 178.371 176.094 -0.013 0.000 1.051 358 V CA 4.239 66.476 62.300 -0.106 0.000 1.036 358 V CB -0.607 31.141 31.823 -0.125 0.000 0.654 358 V HN -0.135 7.981 8.190 -0.123 0.000 0.451 359 L N -0.879 120.339 121.223 -0.008 0.000 2.042 359 L HA -0.465 3.903 4.340 0.047 0.000 0.210 359 L C 2.513 179.431 176.870 0.080 0.000 1.076 359 L CA 3.501 58.360 54.840 0.031 0.000 0.749 359 L CB -0.526 41.528 42.059 -0.007 0.000 0.893 359 L HN -0.198 8.010 8.230 -0.036 0.000 0.432 360 L N -1.833 119.422 121.223 0.054 0.000 2.056 360 L HA -0.474 3.919 4.340 0.089 0.000 0.207 360 L C 2.251 179.191 176.870 0.115 0.000 1.078 360 L CA 3.296 58.184 54.840 0.081 0.000 0.749 360 L CB -0.522 41.575 42.059 0.064 0.000 0.901 360 L HN -0.191 8.053 8.230 0.022 0.000 0.433 361 L N -2.393 118.883 121.223 0.089 0.000 2.042 361 L HA -0.528 3.888 4.340 0.127 0.000 0.210 361 L C 2.286 179.232 176.870 0.127 0.000 1.076 361 L CA 3.294 58.198 54.840 0.106 0.000 0.749 361 L CB -0.703 41.384 42.059 0.046 0.000 0.893 361 L HN -0.373 7.885 8.230 0.046 0.000 0.432 362 H N -0.374 118.726 119.070 0.049 0.000 2.270 362 H HA -0.384 4.200 4.556 0.046 0.000 0.299 362 H C 1.698 177.059 175.328 0.055 0.000 1.077 362 H CA 3.896 59.971 56.048 0.043 0.000 1.294 362 H CB 0.405 30.177 29.762 0.017 0.000 1.371 362 H HN -0.058 8.338 8.280 0.192 0.000 0.491 363 A N -1.443 121.477 122.820 0.167 0.000 1.978 363 A HA -0.403 3.988 4.320 0.118 0.000 0.220 363 A C 1.672 179.281 177.584 0.041 0.000 1.170 363 A CA 2.802 54.907 52.037 0.115 0.000 0.636 363 A CB -0.865 18.220 19.000 0.141 0.000 0.810 363 A HN 0.031 8.336 8.150 0.257 0.000 0.448 364 H N -0.329 118.742 119.070 0.001 0.000 2.290 364 H HA -0.359 4.202 4.556 0.009 0.000 0.298 364 H C 2.181 177.492 175.328 -0.028 0.000 1.087 364 H CA 3.946 59.993 56.048 -0.001 0.000 1.291 364 H CB -0.106 29.667 29.762 0.018 0.000 1.369 364 H HN 0.275 8.672 8.280 0.195 0.000 0.492 365 K N -1.451 118.820 120.400 -0.216 0.000 2.167 365 K HA -0.168 3.941 4.320 -0.352 0.000 0.203 365 K C 2.016 178.489 176.600 -0.212 0.000 1.052 365 K CA 2.607 58.750 56.287 -0.239 0.000 0.956 365 K CB 0.136 32.579 32.500 -0.094 0.000 0.735 365 K HN -0.522 7.724 8.250 -0.005 0.000 0.451 366 C N 0.957 120.118 119.300 -0.232 0.000 2.425 366 C HA -0.288 4.070 4.460 -0.171 0.000 0.277 366 C C 1.614 176.549 174.990 -0.092 0.000 1.280 366 C CA 3.227 62.138 59.018 -0.178 0.000 1.744 366 C CB -1.970 25.649 27.740 -0.202 0.000 1.989 366 C HN 0.255 8.327 8.230 -0.264 0.000 0.491 367 Q N -0.368 119.377 119.800 -0.092 0.000 2.084 367 Q HA -0.438 3.883 4.340 -0.031 0.000 0.202 367 Q C 2.273 178.224 176.000 -0.082 0.000 0.978 367 Q CA 3.877 59.640 55.803 -0.066 0.000 0.844 367 Q CB -0.302 28.400 28.738 -0.060 0.000 0.898 367 Q HN 0.391 8.494 8.270 -0.109 0.102 0.426 368 R N -1.652 118.767 120.500 -0.134 0.000 2.066 368 R HA -0.345 3.941 4.340 -0.090 0.000 0.232 368 R C 2.307 178.563 176.300 -0.074 0.000 1.131 368 R CA 3.265 59.297 56.100 -0.113 0.000 0.955 368 R CB -0.276 29.929 30.300 -0.159 0.000 0.851 368 R HN -0.677 7.392 8.270 -0.191 0.087 0.432 369 R N -0.592 119.863 120.500 -0.076 0.000 2.083 369 R HA -0.333 3.981 4.340 -0.042 0.000 0.237 369 R C 1.770 178.051 176.300 -0.032 0.000 1.137 369 R CA 3.152 59.221 56.100 -0.050 0.000 0.951 369 R CB -0.302 29.963 30.300 -0.058 0.000 0.851 369 R HN -0.012 8.197 8.270 -0.102 0.000 0.434 370 E N -1.740 118.442 120.200 -0.029 0.000 2.047 370 E HA -0.273 4.072 4.350 -0.008 0.000 0.191 370 E C 2.878 179.471 176.600 -0.012 0.000 0.987 370 E CA 2.565 58.957 56.400 -0.014 0.000 0.799 370 E CB 0.072 29.768 29.700 -0.007 0.000 0.752 370 E HN -0.066 8.164 8.360 -0.040 0.106 0.449 371 Q N -1.201 118.588 119.800 -0.018 0.000 2.170 371 Q HA -0.227 4.274 4.340 -0.006 -0.164 0.203 371 Q C 2.655 178.648 176.000 -0.012 0.000 0.976 371 Q CA 2.362 58.158 55.803 -0.012 0.000 0.858 371 Q CB -0.307 28.422 28.738 -0.015 0.000 0.907 371 Q HN 0.027 8.281 8.270 -0.026 0.000 0.433 372 A N -1.029 121.781 122.820 -0.017 0.000 2.125 372 A HA -0.164 4.149 4.320 -0.012 0.000 0.219 372 A C 0.636 178.214 177.584 -0.009 0.000 1.156 372 A CA 2.090 54.119 52.037 -0.014 0.000 0.671 372 A CB -0.365 18.624 19.000 -0.018 0.000 0.794 372 A HN -0.231 7.888 8.150 -0.024 0.016 0.459 373 N N -3.215 115.480 118.700 -0.007 0.000 2.451 373 N HA 0.171 4.909 4.740 -0.004 0.000 0.271 373 N C -0.109 175.399 175.510 -0.002 0.000 1.410 373 N CA -1.165 51.883 53.050 -0.004 0.000 0.884 373 N CB 0.655 39.139 38.487 -0.004 0.000 1.332 373 N HN -0.659 7.540 8.380 -0.009 0.176 0.498 374 G N 1.632 110.431 108.800 -0.002 0.000 5.431 374 G HA2 -0.480 3.480 3.960 0.001 0.000 0.322 374 G HA3 -0.480 3.480 3.960 0.001 0.000 0.322 374 G C -0.546 174.355 174.900 0.001 0.000 1.370 374 G CA 1.799 46.899 45.100 0.000 0.000 0.963 374 G HN 0.047 8.253 8.290 -0.003 0.081 0.797 375 E N 1.190 121.391 120.200 0.002 0.000 3.083 375 E HA 0.208 4.561 4.350 0.004 0.000 0.168 375 E C -1.342 175.260 176.600 0.003 0.000 0.934 375 E CA -1.301 55.101 56.400 0.003 0.000 1.361 375 E CB 1.506 31.209 29.700 0.005 0.000 1.032 375 E HN -0.381 7.945 8.360 0.001 0.035 0.447 376 V N 1.860 121.775 119.914 0.002 0.000 2.720 376 V HA -0.302 3.819 4.120 0.002 0.000 0.307 376 V C -0.175 175.922 176.094 0.004 0.000 1.071 376 V CA 1.695 63.996 62.300 0.002 0.000 1.199 376 V CB 0.689 32.513 31.823 0.002 0.000 0.900 376 V HN -0.771 7.419 8.190 0.001 0.000 0.494 377 R N 7.353 127.855 120.500 0.003 0.000 2.555 377 R HA 0.076 4.419 4.340 0.005 0.000 0.272 377 R C -0.346 175.957 176.300 0.005 0.000 1.089 377 R CA -0.258 55.844 56.100 0.003 0.000 1.126 377 R CB -0.987 29.313 30.300 -0.001 0.000 1.250 377 R HN 0.453 8.724 8.270 0.002 0.000 0.551 378 A N -1.193 121.632 122.820 0.009 0.000 2.121 378 A HA -0.068 4.257 4.320 0.007 0.000 0.218 378 A C 0.801 178.397 177.584 0.019 0.000 1.154 378 A CA 0.763 52.807 52.037 0.011 0.000 0.679 378 A CB -0.190 18.816 19.000 0.011 0.000 0.795 378 A HN -0.272 7.779 8.150 0.008 0.104 0.458 379 C N -3.327 115.989 119.300 0.027 0.000 2.574 379 C HA -0.018 4.476 4.460 0.056 0.000 0.335 379 C C 0.027 175.023 174.990 0.010 0.000 1.493 379 C CA 0.256 59.299 59.018 0.042 0.000 2.217 379 C CB -0.319 27.469 27.740 0.080 0.000 2.056 379 C HN 0.147 8.342 8.230 0.024 0.049 0.607 380 S N -0.536 115.159 115.700 -0.008 0.000 2.760 380 S HA -0.087 4.360 4.470 -0.040 0.000 0.263 380 S C -0.651 173.898 174.600 -0.085 0.000 1.007 380 S CA -0.183 57.992 58.200 -0.042 0.000 1.358 380 S CB 0.548 63.727 63.200 -0.034 0.000 1.228 380 S HN 0.133 8.447 8.310 0.006 0.000 0.684 381 L N 5.697 126.842 121.223 -0.130 0.000 2.534 381 L HA 0.247 4.475 4.340 -0.186 0.000 0.271 381 L C -0.072 176.709 176.870 -0.148 0.000 1.178 381 L CA -0.615 54.111 54.840 -0.191 0.000 0.907 381 L CB -1.031 40.807 42.059 -0.368 0.000 1.164 381 L HN -0.691 7.474 8.230 -0.109 0.000 0.482 382 P HA -0.196 4.062 4.420 -0.270 0.000 0.218 382 P C -0.585 176.365 177.300 -0.583 0.000 1.146 382 P CA 2.019 64.936 63.100 -0.305 0.000 0.820 382 P CB 0.157 31.707 31.700 -0.249 0.000 0.778 383 H N -7.408 111.620 119.070 -0.069 0.000 2.767 383 H HA 0.258 4.779 4.556 -0.057 0.000 0.260 383 H C -0.055 175.246 175.328 -0.046 0.000 1.172 383 H CA -0.799 55.210 56.048 -0.065 0.000 1.048 383 H CB -1.037 28.674 29.762 -0.084 0.000 1.697 383 H HN -0.540 7.654 8.280 -0.066 0.047 0.606 384 C N 1.747 121.057 119.300 0.016 0.000 2.393 384 C HA -0.354 4.173 4.460 0.112 0.000 0.276 384 C C 1.148 176.172 174.990 0.056 0.000 1.215 384 C CA 4.444 63.499 59.018 0.062 0.000 1.743 384 C CB -0.905 26.869 27.740 0.055 0.000 2.044 384 C HN -0.082 8.015 8.230 -0.047 0.104 0.464 385 R N -0.867 119.647 120.500 0.024 0.000 2.091 385 R HA -0.394 3.963 4.340 0.027 0.000 0.238 385 R C 1.826 178.143 176.300 0.029 0.000 1.136 385 R CA 3.592 59.705 56.100 0.021 0.000 0.959 385 R CB -1.546 28.755 30.300 0.001 0.000 0.856 385 R HN 0.497 8.766 8.270 -0.001 0.000 0.437 386 T N 2.753 117.329 114.554 0.036 0.000 2.708 386 T HA -0.318 4.044 4.350 0.020 0.000 0.266 386 T C 2.115 176.810 174.700 -0.008 0.000 1.037 386 T CA 4.202 66.317 62.100 0.024 0.000 1.146 386 T CB -0.462 68.448 68.868 0.070 0.000 0.865 386 T HN -0.307 7.864 8.240 0.042 0.094 0.435 387 M N 0.591 120.197 119.600 0.009 0.000 2.099 387 M HA -0.371 4.100 4.480 -0.015 0.000 0.262 387 M C 2.030 178.359 176.300 0.049 0.000 1.067 387 M CA 2.430 57.740 55.300 0.018 0.000 1.124 387 M CB -1.186 31.443 32.600 0.048 0.000 1.353 387 M HN 0.227 8.540 8.290 0.039 0.000 0.410 388 K N 0.002 120.436 120.400 0.055 0.000 2.063 388 K HA -0.357 4.129 4.320 0.059 -0.130 0.208 388 K C 2.879 179.517 176.600 0.064 0.000 1.048 388 K CA 3.682 60.003 56.287 0.056 0.000 0.928 388 K CB -0.462 32.065 32.500 0.046 0.000 0.713 388 K HN 0.332 8.615 8.250 0.055 0.000 0.442 389 N N -0.608 118.127 118.700 0.058 0.000 2.084 389 N HA -0.270 4.518 4.740 0.080 0.000 0.190 389 N C 2.320 177.890 175.510 0.100 0.000 1.030 389 N CA 3.445 56.537 53.050 0.070 0.000 0.849 389 N CB 0.141 38.656 38.487 0.047 0.000 1.012 389 N HN -0.408 7.998 8.380 0.045 0.000 0.423 390 V N 1.060 121.020 119.914 0.077 0.000 2.358 390 V HA -0.399 3.773 4.120 0.085 0.000 0.246 390 V C 1.734 177.928 176.094 0.166 0.000 1.047 390 V CA 4.530 66.892 62.300 0.102 0.000 1.035 390 V CB -0.101 31.760 31.823 0.064 0.000 0.658 390 V HN -0.436 7.782 8.190 0.047 0.000 0.452 391 L N -0.499 120.797 121.223 0.122 0.000 2.027 391 L HA -0.352 4.056 4.340 0.113 0.000 0.206 391 L C 2.365 179.295 176.870 0.100 0.000 1.074 391 L CA 3.300 58.207 54.840 0.112 0.000 0.745 391 L CB -0.659 41.460 42.059 0.100 0.000 0.898 391 L HN 0.627 8.809 8.230 0.096 0.106 0.433 392 N N -1.685 117.080 118.700 0.108 0.000 2.149 392 N HA -0.361 4.423 4.740 0.073 0.000 0.188 392 N C 1.323 176.929 175.510 0.160 0.000 1.019 392 N CA 2.988 56.107 53.050 0.115 0.000 0.857 392 N CB 0.121 38.681 38.487 0.121 0.000 0.997 392 N HN -0.130 8.314 8.380 0.106 0.000 0.426 393 H N -0.385 118.744 119.070 0.097 0.000 2.293 393 H HA -0.226 4.417 4.556 0.145 0.000 0.300 393 H C 2.242 177.619 175.328 0.082 0.000 1.082 393 H CA 3.294 59.406 56.048 0.106 0.000 1.308 393 H CB 0.462 30.273 29.762 0.081 0.000 1.375 393 H HN -0.559 7.883 8.280 0.270 0.000 0.495 394 M N -3.298 116.356 119.600 0.091 0.000 2.144 394 M HA -0.327 4.162 4.480 0.014 0.000 0.260 394 M C 1.128 177.375 176.300 -0.089 0.000 1.067 394 M CA 3.616 58.933 55.300 0.028 0.000 1.095 394 M CB 0.423 33.085 32.600 0.103 0.000 1.365 394 M HN 0.011 8.355 8.290 0.269 0.108 0.406 395 T N -3.429 111.039 114.554 -0.144 0.000 3.025 395 T HA -0.256 3.965 4.350 -0.216 0.000 0.270 395 T C 0.689 175.040 174.700 -0.580 0.000 1.126 395 T CA 2.059 63.960 62.100 -0.331 0.000 1.105 395 T CB 0.147 68.793 68.868 -0.371 0.000 0.884 395 T HN -0.445 7.729 8.240 -0.073 0.023 0.522 396 H N -2.638 116.377 119.070 -0.091 0.000 3.457 396 H HA 0.151 4.670 4.556 -0.062 0.000 0.255 396 H C -0.424 174.815 175.328 -0.147 0.000 1.082 396 H CA -0.175 55.813 56.048 -0.100 0.000 1.189 396 H CB 1.994 31.704 29.762 -0.086 0.000 1.511 396 H HN -0.285 7.708 8.280 -0.187 0.175 0.527 397 C N 2.185 121.382 119.300 -0.173 0.000 2.634 397 C HA -0.031 4.315 4.460 -0.190 0.000 0.418 397 C C 0.147 175.100 174.990 -0.061 0.000 1.373 397 C CA 1.175 60.071 59.018 -0.204 0.000 1.756 397 C CB 0.386 27.894 27.740 -0.386 0.000 2.589 397 C HN -0.181 7.893 8.230 -0.260 0.000 0.602 398 Q N 6.158 125.945 119.800 -0.022 0.000 2.164 398 Q HA 0.066 4.407 4.340 0.000 0.000 0.226 398 Q C 0.098 176.107 176.000 0.016 0.000 0.813 398 Q CA 0.443 56.246 55.803 0.001 0.000 0.978 398 Q CB 0.180 28.921 28.738 0.005 0.000 1.149 398 Q HN 0.500 8.756 8.270 -0.023 0.000 0.489 399 A N -0.531 122.307 122.820 0.029 0.000 2.067 399 A HA 0.071 4.409 4.320 0.030 0.000 0.217 399 A C 0.720 178.328 177.584 0.040 0.000 1.156 399 A CA 0.434 52.495 52.037 0.039 0.000 0.683 399 A CB 0.293 19.326 19.000 0.057 0.000 0.808 399 A HN -0.483 7.685 8.150 0.031 0.000 0.455 400 G N -0.865 107.963 108.800 0.046 0.000 2.699 400 G HA2 -0.602 3.389 3.960 0.052 0.000 0.347 400 G HA3 -0.602 3.377 3.960 0.032 0.000 0.347 400 G C 0.748 175.672 174.900 0.041 0.000 1.225 400 G CA 1.812 46.938 45.100 0.043 0.000 0.973 400 G HN -0.136 8.146 8.290 0.047 0.036 0.551 401 K N 3.204 123.621 120.400 0.029 0.000 2.442 401 K HA -0.179 4.154 4.320 0.022 0.000 0.199 401 K C -0.128 176.484 176.600 0.019 0.000 1.044 401 K CA 2.109 58.409 56.287 0.022 0.000 0.941 401 K CB -0.524 31.986 32.500 0.017 0.000 0.759 401 K HN 0.354 8.619 8.250 0.025 0.000 0.472 402 A N -2.096 120.738 122.820 0.024 0.000 2.545 402 A HA 0.134 4.463 4.320 0.015 0.000 0.263 402 A C -0.511 177.091 177.584 0.030 0.000 1.202 402 A CA -0.814 51.236 52.037 0.021 0.000 0.959 402 A CB 0.503 19.515 19.000 0.019 0.000 1.124 402 A HN -0.264 7.830 8.150 0.029 0.074 0.543 403 C N 1.197 120.523 119.300 0.044 0.000 2.679 403 C HA -0.132 4.373 4.460 0.075 0.000 0.417 403 C C 1.333 176.345 174.990 0.036 0.000 1.302 403 C CA 1.078 60.136 59.018 0.066 0.000 1.973 403 C CB 0.584 28.392 27.740 0.114 0.000 2.715 403 C HN -0.419 7.733 8.230 0.045 0.105 0.628 404 Q N 4.301 124.122 119.800 0.036 0.000 2.389 404 Q HA -0.132 4.206 4.340 -0.003 0.000 0.204 404 Q C -0.200 175.780 176.000 -0.034 0.000 0.944 404 Q CA 0.781 56.586 55.803 0.004 0.000 0.908 404 Q CB -0.140 28.606 28.738 0.013 0.000 1.002 404 Q HN 0.394 8.703 8.270 0.066 0.000 0.493 405 V N 3.210 123.087 119.914 -0.061 0.000 2.389 405 V HA -0.034 4.015 4.120 -0.118 0.000 0.264 405 V C -0.617 175.418 176.094 -0.098 0.000 1.049 405 V CA -0.547 61.673 62.300 -0.132 0.000 0.932 405 V CB 0.112 31.720 31.823 -0.358 0.000 1.011 405 V HN -0.760 7.377 8.190 -0.018 0.042 0.475 406 A N 7.748 130.484 122.820 -0.142 0.000 1.948 406 A HA -0.356 3.873 4.320 -0.153 0.000 0.220 406 A C 0.818 178.237 177.584 -0.276 0.000 1.177 406 A CA 2.790 54.690 52.037 -0.229 0.000 0.636 406 A CB -0.022 18.779 19.000 -0.332 0.000 0.815 406 A HN 0.501 8.572 8.150 -0.131 0.000 0.449 407 H N -3.955 115.090 119.070 -0.041 0.000 2.482 407 H HA -0.070 4.473 4.556 -0.021 0.000 0.286 407 H C 1.479 176.807 175.328 0.000 0.000 1.017 407 H CA 1.827 57.860 56.048 -0.025 0.000 1.322 407 H CB -0.850 28.893 29.762 -0.031 0.000 1.426 407 H HN -0.401 7.779 8.280 -0.138 0.016 0.546 408 C N 1.608 120.963 119.300 0.092 0.000 2.440 408 C HA -0.388 4.171 4.460 0.165 0.000 0.282 408 C C 0.912 175.964 174.990 0.103 0.000 1.223 408 C CA 3.564 62.660 59.018 0.130 0.000 1.744 408 C CB -1.498 26.346 27.740 0.173 0.000 2.061 408 C HN -0.330 7.820 8.230 0.029 0.097 0.456 409 A N -1.406 121.458 122.820 0.073 0.000 1.940 409 A HA -0.425 3.932 4.320 0.061 0.000 0.219 409 A C 1.902 179.512 177.584 0.044 0.000 1.176 409 A CA 3.307 55.376 52.037 0.053 0.000 0.631 409 A CB -1.098 17.924 19.000 0.035 0.000 0.814 409 A HN 0.116 8.304 8.150 0.063 0.000 0.446 410 S N -1.489 114.233 115.700 0.036 0.000 2.348 410 S HA -0.399 4.086 4.470 0.026 0.000 0.221 410 S C 2.244 176.879 174.600 0.058 0.000 1.033 410 S CA 3.301 61.523 58.200 0.035 0.000 1.010 410 S CB -0.228 62.983 63.200 0.019 0.000 0.891 410 S HN -0.240 8.069 8.310 0.027 0.017 0.442 411 S N 2.815 118.563 115.700 0.079 0.000 2.359 411 S HA -0.415 4.099 4.470 0.074 0.000 0.224 411 S C 1.705 176.348 174.600 0.072 0.000 1.035 411 S CA 4.495 62.743 58.200 0.080 0.000 1.018 411 S CB -0.210 63.047 63.200 0.095 0.000 0.876 411 S HN 0.072 8.330 8.310 0.092 0.108 0.448 412 R N -0.092 120.449 120.500 0.069 0.000 2.091 412 R HA -0.435 3.937 4.340 0.054 0.000 0.238 412 R C 2.370 178.703 176.300 0.056 0.000 1.136 412 R CA 3.696 59.831 56.100 0.057 0.000 0.959 412 R CB -0.136 30.195 30.300 0.053 0.000 0.856 412 R HN 0.129 8.444 8.270 0.076 0.000 0.437 413 Q N -0.720 119.114 119.800 0.057 0.000 2.083 413 Q HA -0.173 4.202 4.340 0.059 0.000 0.198 413 Q C 2.270 178.322 176.000 0.087 0.000 0.969 413 Q CA 2.252 58.092 55.803 0.062 0.000 0.838 413 Q CB -0.651 28.118 28.738 0.051 0.000 0.900 413 Q HN -0.529 7.773 8.270 0.054 0.000 0.436 414 I N 0.183 120.801 120.570 0.081 0.000 2.226 414 I HA -0.560 3.669 4.170 0.098 0.000 0.245 414 I C 1.622 177.824 176.117 0.142 0.000 1.100 414 I CA 3.798 65.154 61.300 0.094 0.000 1.374 414 I CB 0.124 38.158 38.000 0.057 0.000 1.057 414 I HN -0.017 8.234 8.210 0.067 0.000 0.413 415 I N -1.540 119.104 120.570 0.123 0.000 2.179 415 I HA -0.672 3.616 4.170 0.197 0.000 0.242 415 I C 1.615 177.825 176.117 0.154 0.000 1.088 415 I CA 4.460 65.848 61.300 0.146 0.000 1.357 415 I CB -0.223 37.829 38.000 0.087 0.000 1.051 415 I HN -0.159 8.108 8.210 0.095 0.000 0.409 416 S N -2.004 113.760 115.700 0.106 0.000 2.419 416 S HA -0.405 4.084 4.470 0.032 0.000 0.235 416 S C 1.038 175.684 174.600 0.076 0.000 1.019 416 S CA 2.819 61.059 58.200 0.067 0.000 0.982 416 S CB -0.216 63.012 63.200 0.045 0.000 0.789 416 S HN -0.375 7.989 8.310 0.091 0.000 0.490 417 H N 2.363 121.482 119.070 0.082 0.000 2.261 417 H HA -0.223 4.367 4.556 0.058 0.000 0.301 417 H C 0.939 176.351 175.328 0.141 0.000 1.067 417 H CA 3.412 59.516 56.048 0.094 0.000 1.297 417 H CB 0.329 30.151 29.762 0.100 0.000 1.377 417 H HN -0.815 7.588 8.280 0.260 0.033 0.492 418 W N -2.062 119.344 121.300 0.177 0.000 2.350 418 W HA -0.249 4.500 4.660 0.148 0.000 0.289 418 W C 0.322 176.850 176.519 0.015 0.000 1.215 418 W CA 2.339 59.748 57.345 0.107 0.000 1.236 418 W CB 0.073 29.589 29.460 0.094 0.000 1.130 418 W HN -0.835 7.675 8.180 0.551 0.000 0.541 419 K N -4.012 116.331 120.400 -0.095 0.000 2.281 419 K HA -0.254 3.874 4.320 -0.320 0.000 0.203 419 K C 0.992 177.454 176.600 -0.230 0.000 1.046 419 K CA 2.054 58.214 56.287 -0.211 0.000 0.938 419 K CB -0.052 32.395 32.500 -0.089 0.000 0.737 419 K HN -0.469 7.816 8.250 0.093 0.020 0.458 420 N N -4.454 114.122 118.700 -0.206 0.000 2.325 420 N HA 0.035 4.668 4.740 -0.177 0.000 0.220 420 N C -0.432 174.958 175.510 -0.201 0.000 1.176 420 N CA 0.377 53.313 53.050 -0.191 0.000 0.861 420 N CB 2.840 41.231 38.487 -0.160 0.000 1.230 420 N HN -0.401 7.709 8.380 -0.177 0.163 0.479 421 C N 2.860 122.024 119.300 -0.227 0.000 2.653 421 C HA 0.055 4.415 4.460 -0.165 0.000 0.421 421 C C 0.799 175.739 174.990 -0.084 0.000 1.334 421 C CA 1.156 60.080 59.018 -0.157 0.000 1.885 421 C CB -0.570 27.098 27.740 -0.121 0.000 2.645 421 C HN 0.066 8.146 8.230 -0.249 0.000 0.601 422 T N 2.935 117.463 114.554 -0.044 0.000 3.041 422 T HA 0.020 4.361 4.350 -0.016 0.000 0.276 422 T C -0.352 174.366 174.700 0.030 0.000 0.948 422 T CA -0.781 61.310 62.100 -0.015 0.000 0.885 422 T CB 0.898 69.747 68.868 -0.033 0.000 1.175 422 T HN -0.036 8.176 8.240 -0.047 0.000 0.529 423 R N 4.541 125.048 120.500 0.012 0.000 2.446 423 R HA -0.140 4.151 4.340 -0.081 0.000 0.314 423 R C 1.165 177.453 176.300 -0.020 0.000 1.003 423 R CA 0.403 56.475 56.100 -0.046 0.000 1.018 423 R CB 0.311 30.577 30.300 -0.057 0.000 0.945 423 R HN -0.525 7.749 8.270 0.006 0.000 0.419 424 H N 3.109 122.208 119.070 0.049 0.000 2.561 424 H HA -0.144 4.452 4.556 0.066 0.000 0.278 424 H C -0.845 174.515 175.328 0.053 0.000 1.014 424 H CA 1.661 57.741 56.048 0.053 0.000 1.211 424 H CB -0.419 29.365 29.762 0.038 0.000 1.365 424 H HN 0.618 8.828 8.280 -0.117 0.000 0.594 425 D N -5.026 115.290 120.400 -0.139 0.000 2.563 425 D HA -0.083 4.589 4.640 0.053 0.000 0.237 425 D C -0.647 175.639 176.300 -0.023 0.000 1.282 425 D CA -1.342 52.633 54.000 -0.041 0.000 0.816 425 D CB -0.365 40.394 40.800 -0.070 0.000 1.066 425 D HN -0.593 7.512 8.370 -0.332 0.067 0.501 426 C N 3.352 122.652 119.300 0.001 0.000 2.590 426 C HA 0.074 4.549 4.460 0.026 0.000 0.411 426 C C 0.371 175.382 174.990 0.034 0.000 1.420 426 C CA -1.328 57.714 59.018 0.041 0.000 1.643 426 C CB 0.062 27.871 27.740 0.115 0.000 2.528 426 C HN -0.528 7.704 8.230 0.004 0.000 0.606 427 P HA -0.168 4.254 4.420 0.004 0.000 0.216 427 P C -0.763 176.529 177.300 -0.014 0.000 1.153 427 P CA 2.175 65.273 63.100 -0.003 0.000 0.848 427 P CB 0.080 31.772 31.700 -0.014 0.000 0.787 428 V N -5.210 114.682 119.914 -0.036 0.000 2.302 428 V HA -0.207 3.871 4.120 -0.069 0.000 0.243 428 V C 1.581 177.656 176.094 -0.031 0.000 1.036 428 V CA 2.774 65.032 62.300 -0.070 0.000 1.020 428 V CB -0.124 31.599 31.823 -0.166 0.000 0.657 428 V HN -0.065 8.103 8.190 -0.037 0.000 0.453 429 C N -1.086 118.246 119.300 0.053 0.000 2.432 429 C HA -0.118 4.394 4.460 0.087 0.000 0.280 429 C C 1.917 176.964 174.990 0.094 0.000 1.353 429 C CA 3.015 62.115 59.018 0.137 0.000 1.766 429 C CB -1.544 26.386 27.740 0.317 0.000 1.924 429 C HN -0.688 7.588 8.230 0.077 0.000 0.509 430 L N 2.070 123.338 121.223 0.074 0.000 2.010 430 L HA -0.290 4.112 4.340 0.104 0.000 0.219 430 L C -1.428 175.464 176.870 0.038 0.000 1.077 430 L CA 5.293 60.173 54.840 0.068 0.000 0.773 430 L CB -2.562 39.528 42.059 0.052 0.000 0.892 430 L HN 0.087 8.356 8.230 0.065 0.000 0.436 431 P HA -0.208 4.206 4.420 -0.011 0.000 0.218 431 P C 2.019 179.283 177.300 -0.061 0.000 1.148 431 P CA 2.834 65.916 63.100 -0.030 0.000 0.822 431 P CB -0.729 30.941 31.700 -0.050 0.000 0.784 432 L N -1.533 119.613 121.223 -0.129 0.000 2.072 432 L HA -0.267 3.912 4.340 -0.267 0.000 0.205 432 L C 2.458 179.320 176.870 -0.012 0.000 1.079 432 L CA 3.220 57.894 54.840 -0.276 0.000 0.752 432 L CB -0.423 41.142 42.059 -0.824 0.000 0.906 432 L HN -0.357 7.694 8.230 -0.116 0.109 0.436 433 K N -1.223 119.279 120.400 0.169 0.000 2.147 433 K HA -0.354 4.203 4.320 0.395 0.000 0.205 433 K C 0.855 177.548 176.600 0.154 0.000 1.049 433 K CA 3.172 59.619 56.287 0.266 0.000 0.936 433 K CB -0.328 32.323 32.500 0.251 0.000 0.722 433 K HN 0.219 8.438 8.250 0.128 0.108 0.446 434 N N -2.736 116.019 118.700 0.092 0.000 2.173 434 N HA -0.094 4.686 4.740 0.067 0.000 0.184 434 N C 2.300 177.841 175.510 0.051 0.000 1.025 434 N CA 2.007 55.093 53.050 0.061 0.000 0.852 434 N CB 0.462 38.972 38.487 0.039 0.000 0.998 434 N HN -0.438 7.966 8.380 0.073 0.020 0.427 435 A N 0.276 123.115 122.820 0.031 0.000 2.076 435 A HA -0.131 4.200 4.320 0.018 0.000 0.220 435 A C 1.353 178.973 177.584 0.060 0.000 1.160 435 A CA 2.581 54.630 52.037 0.021 0.000 0.653 435 A CB -0.522 18.461 19.000 -0.028 0.000 0.801 435 A HN 0.143 8.125 8.150 0.011 0.175 0.455 436 S N -4.886 110.878 115.700 0.108 0.000 2.593 436 S HA 0.171 4.711 4.470 0.116 0.000 0.236 436 S C -0.156 174.511 174.600 0.112 0.000 0.991 436 S CA -0.518 57.768 58.200 0.143 0.000 0.963 436 S CB 1.148 64.504 63.200 0.261 0.000 0.865 436 S HN -0.517 7.819 8.310 0.120 0.046 0.488 437 D N 2.236 122.689 120.400 0.087 0.000 2.339 437 D HA 0.017 4.698 4.640 0.068 0.000 0.245 437 D C 1.000 177.329 176.300 0.048 0.000 1.115 437 D CA 0.137 54.176 54.000 0.065 0.000 0.917 437 D CB 1.788 42.622 40.800 0.057 0.000 1.192 437 D HN -0.606 7.638 8.370 0.081 0.175 0.428 438 K N 2.321 122.743 120.400 0.037 0.000 2.288 438 K HA -0.129 4.209 4.320 0.030 0.000 0.201 438 K C 0.918 177.532 176.600 0.023 0.000 1.048 438 K CA 0.176 56.480 56.287 0.028 0.000 0.956 438 K CB -0.234 32.279 32.500 0.021 0.000 0.746 438 K HN 0.117 8.389 8.250 0.036 0.000 0.461 439 R N 0.000 120.513 120.500 0.022 0.000 2.786 439 R HA 0.000 4.349 4.340 0.014 0.000 0.208 439 R CA 0.000 56.111 56.100 0.018 0.000 0.921 439 R CB 0.000 30.310 30.300 0.017 0.000 0.687 439 R HN 0.000 8.629 8.270 0.026 -0.344 0.535