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 2gg1_1_A DATA FIRST_RESID 303 DATA SEQUENCE TYTVcDKTKF TWKRAPTDSG HDTVVMEVGF SGTRPcRIPV RAVAHGVPEV DATA SEQUENCE NVAMLITPNP TMENNGGGFI EMQLPPGDNI IYVGDLNHQW FQK 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 303 T HA 0.000 4.381 4.350 0.052 0.000 0.228 303 T C 0.000 174.762 174.700 0.104 0.000 1.109 303 T CA 0.000 62.150 62.100 0.084 0.000 1.349 303 T CB 0.000 68.887 68.868 0.032 0.000 0.612 304 Y N 2.268 122.581 120.300 0.022 0.000 2.537 304 Y HA 0.397 5.129 4.550 0.018 -0.171 0.339 304 Y C -1.019 174.888 175.900 0.011 0.000 1.066 304 Y CA -1.741 56.367 58.100 0.014 0.000 1.357 304 Y CB 0.026 38.486 38.460 0.001 0.000 1.175 304 Y HN -0.283 8.304 8.280 0.512 0.000 0.525 305 T N 3.159 117.702 114.554 -0.019 0.000 2.661 305 T HA -0.078 4.210 4.350 -0.103 0.000 0.274 305 T C -1.816 172.882 174.700 -0.003 0.000 2.041 305 T CA -0.453 61.599 62.100 -0.080 0.000 0.941 305 T CB 1.896 70.681 68.868 -0.139 0.000 2.190 305 T HN 0.051 8.336 8.240 0.074 0.000 0.426 306 V N 2.470 122.379 119.914 -0.008 0.000 2.420 306 V HA -0.181 4.113 4.120 0.038 -0.151 0.274 306 V C -0.030 176.091 176.094 0.046 0.000 1.003 306 V CA 1.189 63.504 62.300 0.025 0.000 1.092 306 V CB -0.862 30.970 31.823 0.015 0.000 1.002 306 V HN 0.155 8.326 8.190 -0.032 0.000 0.473 307 c N 6.280 124.938 118.600 0.096 0.000 2.644 307 c HA -0.066 4.545 4.570 0.068 0.000 0.417 307 c C -0.165 173.971 174.090 0.078 0.000 1.304 307 c CA -1.648 54.750 56.329 0.115 0.000 2.035 307 c CB -0.420 42.231 42.510 0.235 0.000 2.673 307 c HN 0.012 8.311 8.230 0.115 0.000 0.602 308 D N 3.439 123.818 120.400 -0.035 0.000 2.383 308 D HA -0.031 4.588 4.640 -0.035 0.000 0.252 308 D C 1.450 177.583 176.300 -0.279 0.000 1.166 308 D CA 0.648 54.588 54.000 -0.100 0.000 0.879 308 D CB 1.903 42.639 40.800 -0.107 0.000 1.164 308 D HN 0.247 8.594 8.370 -0.038 0.000 0.462 309 K N 5.541 125.863 120.400 -0.129 0.000 2.374 309 K HA -0.315 4.133 4.320 0.214 0.000 0.202 309 K C 1.112 177.455 176.600 -0.429 0.000 1.044 309 K CA 2.089 58.322 56.287 -0.091 0.000 0.933 309 K CB -0.696 31.853 32.500 0.082 0.000 0.745 309 K HN 0.552 8.787 8.250 -0.025 0.000 0.474 310 T N -2.146 112.139 114.554 -0.448 0.000 3.092 310 T HA 0.121 4.297 4.350 -0.291 0.000 0.258 310 T C 0.254 174.673 174.700 -0.469 0.000 1.031 310 T CA -0.191 61.694 62.100 -0.357 0.000 0.925 310 T CB -0.438 68.335 68.868 -0.158 0.000 1.036 310 T HN -0.600 7.575 8.240 -0.368 -0.156 0.544 311 K N 0.425 120.368 120.400 -0.761 0.000 2.262 311 K HA 0.058 4.200 4.320 -0.297 0.000 0.200 311 K C 0.449 176.818 176.600 -0.385 0.000 1.049 311 K CA 1.830 57.822 56.287 -0.491 0.000 0.979 311 K CB 0.823 33.104 32.500 -0.364 0.000 0.773 311 K HN -0.264 7.249 8.250 -1.116 0.067 0.474 312 F N -3.368 116.540 119.950 -0.070 0.000 2.368 312 F HA 0.758 5.519 4.527 -0.018 -0.244 0.308 312 F C 0.403 176.099 175.800 -0.173 0.000 1.198 312 F CA -1.504 56.442 58.000 -0.090 0.000 1.130 312 F CB 1.021 39.951 39.000 -0.116 0.000 1.300 312 F HN -0.588 6.514 8.300 -1.998 0.000 0.537 313 T N -5.431 109.170 114.554 0.077 0.000 2.896 313 T HA 0.235 4.527 4.350 -0.098 0.000 0.297 313 T C -0.703 173.997 174.700 -0.001 0.000 1.108 313 T CA -1.838 60.268 62.100 0.011 0.000 1.004 313 T CB 2.555 71.493 68.868 0.117 0.000 1.159 313 T HN -0.261 8.076 8.240 0.160 0.000 0.499 314 W N 3.670 125.007 121.300 0.062 0.000 2.510 314 W HA -0.006 4.663 4.660 0.014 0.000 0.388 314 W C -0.184 176.336 176.519 0.002 0.000 1.092 314 W CA -0.128 57.227 57.345 0.017 0.000 1.562 314 W CB -1.335 28.120 29.460 -0.010 0.000 1.603 314 W HN 0.574 9.126 8.180 0.619 0.000 0.396 315 K N 4.788 125.282 120.400 0.156 0.000 2.021 315 K HA -0.096 4.290 4.320 0.110 0.000 0.205 315 K C -0.188 176.455 176.600 0.072 0.000 1.047 315 K CA 1.722 58.071 56.287 0.104 0.000 0.943 315 K CB 1.099 33.645 32.500 0.076 0.000 0.725 315 K HN -0.056 8.225 8.250 0.099 0.028 0.439 316 R N -0.990 119.541 120.500 0.053 0.000 2.515 316 R HA 0.127 4.455 4.340 -0.019 0.000 0.291 316 R C -2.141 174.153 176.300 -0.009 0.000 1.046 316 R CA -0.989 55.111 56.100 0.001 0.000 0.914 316 R CB 2.025 32.315 30.300 -0.017 0.000 1.191 316 R HN 0.053 8.242 8.270 0.052 0.112 0.435 317 A N 7.017 129.792 122.820 -0.076 0.000 2.346 317 A HA 0.234 4.588 4.320 0.057 0.000 0.252 317 A C -1.683 175.842 177.584 -0.098 0.000 1.089 317 A CA -2.133 49.839 52.037 -0.108 0.000 0.797 317 A CB -0.824 17.833 19.000 -0.572 0.000 1.047 317 A HN 0.449 8.517 8.150 -0.137 0.000 0.494 318 P HA -0.151 4.457 4.420 0.041 -0.163 0.255 318 P C -1.024 176.229 177.300 -0.078 0.000 1.161 318 P CA 0.708 63.838 63.100 0.050 0.000 0.768 318 P CB -1.111 30.704 31.700 0.191 0.000 0.746 319 T N 6.306 120.797 114.554 -0.105 0.000 2.886 319 T HA 0.220 4.292 4.350 -0.463 0.000 0.292 319 T C -1.362 173.276 174.700 -0.104 0.000 1.012 319 T CA -0.901 61.062 62.100 -0.229 0.000 0.982 319 T CB 3.639 72.389 68.868 -0.196 0.000 1.018 319 T HN 0.884 8.987 8.240 -0.036 0.115 0.451 320 D N 6.956 127.289 120.400 -0.111 0.000 2.412 320 D HA -0.020 4.835 4.640 0.104 -0.152 0.257 320 D C 1.045 177.349 176.300 0.006 0.000 1.217 320 D CA 1.528 55.549 54.000 0.035 0.000 0.897 320 D CB -0.401 40.455 40.800 0.093 0.000 1.132 320 D HN 0.416 8.613 8.370 -0.288 0.000 0.493 321 S N 4.542 120.264 115.700 0.036 0.000 2.359 321 S HA -0.357 4.116 4.470 0.005 0.000 0.223 321 S C 0.813 175.427 174.600 0.022 0.000 1.039 321 S CA 2.035 60.251 58.200 0.027 0.000 1.042 321 S CB 0.587 63.821 63.200 0.056 0.000 0.915 321 S HN 0.663 8.871 8.310 0.064 0.140 0.439 322 G N 0.322 109.152 108.800 0.049 0.000 3.110 322 G HA2 -0.153 3.821 3.960 0.022 0.000 0.205 322 G HA3 -0.153 3.828 3.960 0.035 0.000 0.205 322 G C -0.221 174.723 174.900 0.074 0.000 1.019 322 G CA -0.281 44.845 45.100 0.044 0.000 0.826 322 G HN 0.001 8.332 8.290 0.067 0.000 0.481 323 H N 1.171 120.244 119.070 0.004 0.000 2.517 323 H HA 0.174 4.734 4.556 0.006 0.000 0.282 323 H C -1.014 174.325 175.328 0.019 0.000 1.023 323 H CA -0.443 55.610 56.048 0.008 0.000 1.169 323 H CB 0.707 30.472 29.762 0.005 0.000 1.454 323 H HN -0.548 7.837 8.280 0.175 0.000 0.556 324 D N -2.400 118.036 120.400 0.061 0.000 2.838 324 D HA -0.215 4.453 4.640 0.046 0.000 0.237 324 D C -1.677 174.671 176.300 0.081 0.000 1.059 324 D CA 0.692 54.718 54.000 0.044 0.000 0.763 324 D CB -1.167 39.627 40.800 -0.010 0.000 1.070 324 D HN 0.113 8.444 8.370 0.079 0.087 0.437 325 T N -7.444 107.168 114.554 0.097 0.000 2.637 325 T HA 0.398 4.960 4.350 0.091 -0.157 0.303 325 T C -1.980 172.780 174.700 0.100 0.000 1.288 325 T CA -1.059 61.099 62.100 0.097 0.000 1.040 325 T CB 1.969 70.895 68.868 0.097 0.000 1.644 325 T HN -0.637 7.661 8.240 0.096 0.000 0.480 326 V N -0.225 119.747 119.914 0.096 0.000 2.823 326 V HA 0.579 4.953 4.120 0.093 -0.199 0.312 326 V C -0.931 175.206 176.094 0.073 0.000 1.072 326 V CA -2.098 60.260 62.300 0.097 0.000 0.937 326 V CB 2.297 34.200 31.823 0.132 0.000 1.013 326 V HN 0.538 8.781 8.190 0.089 0.000 0.430 327 V N -0.553 119.392 119.914 0.053 0.000 2.864 327 V HA 1.006 5.385 4.120 0.066 -0.219 0.314 327 V C -1.422 174.691 176.094 0.031 0.000 1.073 327 V CA -2.903 59.428 62.300 0.051 0.000 0.956 327 V CB 3.883 35.735 31.823 0.048 0.000 1.023 327 V HN 1.217 9.312 8.190 0.037 0.117 0.435 328 M N -1.095 118.526 119.600 0.035 0.000 2.484 328 M HA 0.671 5.227 4.480 0.001 -0.076 0.289 328 M C -2.382 173.928 176.300 0.015 0.000 1.206 328 M CA -1.097 54.210 55.300 0.011 0.000 0.892 328 M CB 4.343 36.942 32.600 -0.002 0.000 1.712 328 M HN 0.437 8.757 8.290 0.051 0.000 0.462 329 E N 1.951 122.156 120.200 0.008 0.000 2.224 329 E HA 1.041 5.678 4.350 0.030 -0.268 0.265 329 E C -1.343 175.255 176.600 -0.002 0.000 0.878 329 E CA -1.958 54.456 56.400 0.024 0.000 0.759 329 E CB 3.782 33.515 29.700 0.054 0.000 1.164 329 E HN 0.818 9.065 8.360 0.002 0.114 0.414 330 V N 2.040 121.938 119.914 -0.027 0.000 2.823 330 V HA 1.056 5.336 4.120 -0.013 -0.168 0.312 330 V C -1.957 174.167 176.094 0.049 0.000 1.072 330 V CA -3.680 58.600 62.300 -0.033 0.000 0.937 330 V CB 3.355 35.076 31.823 -0.171 0.000 1.013 330 V HN 0.492 8.662 8.190 -0.033 0.000 0.430 331 G N 1.386 110.259 108.800 0.121 0.000 2.461 331 G HA2 0.511 4.603 3.960 0.220 0.000 0.323 331 G HA3 0.511 4.577 3.960 0.178 0.000 0.323 331 G C -2.120 172.963 174.900 0.307 0.000 1.229 331 G CA -1.545 43.680 45.100 0.208 0.000 0.941 331 G HN -0.248 8.105 8.290 0.105 0.000 0.477 332 F N 1.429 121.424 119.950 0.074 0.000 2.370 332 F HA 0.249 4.838 4.527 0.103 0.000 0.324 332 F C -0.960 174.859 175.800 0.032 0.000 1.116 332 F CA -2.934 55.110 58.000 0.073 0.000 1.123 332 F CB 1.123 40.164 39.000 0.070 0.000 1.238 332 F HN 0.163 8.930 8.300 0.779 0.000 0.536 333 S N 0.955 116.485 115.700 -0.282 0.000 2.503 333 S HA 0.020 4.208 4.470 -0.469 0.000 0.217 333 S C 0.280 174.530 174.600 -0.583 0.000 0.999 333 S CA 1.018 58.958 58.200 -0.434 0.000 0.914 333 S CB 1.209 64.287 63.200 -0.203 0.000 0.782 333 S HN 0.343 8.617 8.310 -0.061 0.000 0.520 334 G N 1.439 109.969 108.800 -0.449 0.000 4.187 334 G HA2 -0.058 3.718 3.960 -0.307 0.000 0.174 334 G HA3 -0.058 3.844 3.960 -0.096 0.000 0.174 334 G C -0.658 174.425 174.900 0.306 0.000 0.947 334 G CA 0.387 45.399 45.100 -0.147 0.000 0.940 334 G HN 0.100 8.282 8.290 -0.180 0.000 0.410 335 T N 4.072 118.819 114.554 0.322 0.000 2.866 335 T HA -0.069 4.399 4.350 0.197 0.000 0.293 335 T C -0.492 174.397 174.700 0.315 0.000 1.005 335 T CA 1.391 63.659 62.100 0.281 0.000 1.162 335 T CB 0.593 69.579 68.868 0.196 0.000 0.968 335 T HN -0.179 8.180 8.240 0.198 0.000 0.530 336 R N 3.529 124.144 120.500 0.193 0.000 2.541 336 R HA 0.192 4.504 4.340 -0.048 0.000 0.254 336 R C -1.763 174.566 176.300 0.048 0.000 1.130 336 R CA -1.933 54.207 56.100 0.067 0.000 1.152 336 R CB -1.036 29.305 30.300 0.067 0.000 1.222 336 R HN -0.088 8.299 8.270 0.195 0.000 0.579 337 P HA -0.262 4.307 4.420 -0.070 -0.190 0.228 337 P C -1.222 176.126 177.300 0.080 0.000 1.031 337 P CA 1.067 64.159 63.100 -0.014 0.000 0.917 337 P CB -2.018 29.657 31.700 -0.041 0.000 0.847 338 c N -0.187 118.440 118.600 0.045 0.000 2.656 338 c HA 0.367 5.141 4.570 0.098 -0.145 0.404 338 c C -1.030 173.082 174.090 0.036 0.000 1.423 338 c CA -3.445 52.926 56.329 0.071 0.000 1.784 338 c CB 4.222 46.789 42.510 0.095 0.000 2.093 338 c HN -0.399 7.918 8.230 -0.005 -0.091 0.492 339 R N -0.407 120.116 120.500 0.038 0.000 2.278 339 R HA 0.404 4.742 4.340 -0.003 0.000 0.322 339 R C -0.241 176.069 176.300 0.018 0.000 1.058 339 R CA -2.026 54.083 56.100 0.015 0.000 0.991 339 R CB -0.410 29.898 30.300 0.013 0.000 1.140 339 R HN 0.250 8.468 8.270 0.053 0.084 0.518 340 I N 5.709 126.264 120.570 -0.025 0.000 2.505 340 I HA 0.205 4.373 4.170 -0.004 0.000 0.287 340 I C -0.748 175.327 176.117 -0.071 0.000 1.104 340 I CA -1.713 59.544 61.300 -0.072 0.000 1.387 340 I CB 0.232 38.118 38.000 -0.190 0.000 1.404 340 I HN -0.342 7.841 8.210 -0.046 0.000 0.528 341 P HA 0.141 4.563 4.420 0.004 0.000 0.252 341 P C -1.733 175.540 177.300 -0.046 0.000 1.727 341 P CA -0.598 62.505 63.100 0.005 0.000 1.134 341 P CB -2.098 29.657 31.700 0.092 0.000 1.876 342 V N -2.308 117.563 119.914 -0.072 0.000 2.333 342 V HA 0.252 4.322 4.120 -0.084 0.000 0.274 342 V C -0.792 175.301 176.094 -0.002 0.000 1.028 342 V CA -1.440 60.818 62.300 -0.069 0.000 0.851 342 V CB 0.479 32.239 31.823 -0.105 0.000 1.000 342 V HN -0.385 7.734 8.190 -0.064 0.033 0.456 343 R N 3.577 124.104 120.500 0.045 0.000 2.930 343 R HA 0.356 4.724 4.340 0.046 0.000 0.257 343 R C -2.290 174.078 176.300 0.112 0.000 1.107 343 R CA -2.600 53.541 56.100 0.068 0.000 0.999 343 R CB 3.050 33.390 30.300 0.066 0.000 1.209 343 R HN -0.101 8.208 8.270 0.065 0.000 0.486 344 A N -1.788 121.098 122.820 0.110 0.000 2.549 344 A HA 0.890 5.447 4.320 0.199 -0.118 0.297 344 A C -2.243 175.418 177.584 0.128 0.000 1.061 344 A CA -1.343 50.780 52.037 0.143 0.000 0.690 344 A CB 3.983 23.053 19.000 0.117 0.000 1.287 344 A HN 0.868 9.451 8.150 0.081 -0.384 0.402 345 V N -2.419 117.593 119.914 0.164 0.000 2.715 345 V HA 0.693 5.011 4.120 0.087 -0.145 0.310 345 V C -1.807 174.364 176.094 0.128 0.000 1.054 345 V CA -3.627 58.748 62.300 0.125 0.000 0.928 345 V CB 3.440 35.336 31.823 0.121 0.000 1.007 345 V HN 0.360 8.682 8.190 0.219 0.000 0.437 346 A N 3.791 126.674 122.820 0.106 0.000 2.484 346 A HA -0.086 4.483 4.320 0.119 -0.178 0.268 346 A C -0.147 177.544 177.584 0.178 0.000 1.114 346 A CA -0.342 51.768 52.037 0.120 0.000 0.780 346 A CB 0.011 19.063 19.000 0.087 0.000 1.061 346 A HN -0.187 8.014 8.150 0.084 0.000 0.505 347 H N 3.921 123.027 119.070 0.060 0.000 2.499 347 H HA -0.468 4.229 4.556 0.063 -0.103 0.321 347 H C 0.280 175.646 175.328 0.064 0.000 1.026 347 H CA 0.332 56.411 56.048 0.053 0.000 1.077 347 H CB -1.026 28.747 29.762 0.019 0.000 1.612 347 H HN 0.204 8.487 8.280 0.184 0.108 0.374 348 G N -1.099 107.734 108.800 0.055 0.000 2.361 348 G HA2 -0.486 3.565 3.960 0.152 0.000 0.294 348 G HA3 -0.486 3.493 3.960 0.031 0.000 0.294 348 G C -0.987 173.990 174.900 0.128 0.000 1.004 348 G CA 0.788 45.944 45.100 0.093 0.000 0.870 348 G HN 0.458 8.779 8.290 0.052 0.000 0.510 349 V N -0.377 119.614 119.914 0.129 0.000 2.445 349 V HA 0.238 4.405 4.120 0.078 0.000 0.283 349 V C -2.064 174.066 176.094 0.060 0.000 1.014 349 V CA -3.570 58.785 62.300 0.091 0.000 0.852 349 V CB 2.436 34.315 31.823 0.093 0.000 1.021 349 V HN -0.491 7.675 8.190 0.137 0.106 0.435 350 P HA 0.122 4.538 4.420 -0.006 0.000 0.231 350 P C -1.300 175.995 177.300 -0.009 0.000 1.756 350 P CA -0.005 63.084 63.100 -0.018 0.000 0.990 350 P CB -1.860 29.782 31.700 -0.095 0.000 1.973 351 E N 0.622 120.829 120.200 0.011 0.000 2.134 351 E HA 0.023 4.374 4.350 0.001 0.000 0.194 351 E C -0.226 176.380 176.600 0.009 0.000 0.937 351 E CA 0.566 56.971 56.400 0.008 0.000 0.874 351 E CB 1.131 30.839 29.700 0.014 0.000 0.853 351 E HN 0.149 8.463 8.360 0.026 0.061 0.471 352 V N 2.100 122.025 119.914 0.018 0.000 2.487 352 V HA 0.117 4.245 4.120 0.013 0.000 0.298 352 V C -1.891 174.220 176.094 0.028 0.000 1.028 352 V CA -1.540 60.771 62.300 0.019 0.000 0.860 352 V CB 1.540 33.375 31.823 0.019 0.000 0.991 352 V HN -0.149 8.056 8.190 0.025 0.000 0.427 353 N N 7.936 126.651 118.700 0.024 0.000 2.434 353 N HA -0.072 4.932 4.740 0.041 -0.240 0.268 353 N C 0.342 175.876 175.510 0.041 0.000 1.256 353 N CA 0.395 53.465 53.050 0.033 0.000 0.914 353 N CB -0.032 38.470 38.487 0.025 0.000 1.088 353 N HN 0.373 8.763 8.380 0.017 0.000 0.478 354 V N 1.491 121.438 119.914 0.056 0.000 3.596 354 V HA 0.210 4.358 4.120 0.047 0.000 0.289 354 V C -0.484 175.645 176.094 0.059 0.000 1.336 354 V CA -1.095 61.239 62.300 0.058 0.000 1.137 354 V CB 0.001 31.866 31.823 0.070 0.000 0.966 354 V HN 0.488 8.588 8.190 0.067 0.131 0.428 355 A N 1.494 124.348 122.820 0.056 0.000 2.906 355 A HA 0.011 4.366 4.320 0.059 0.000 0.289 355 A C -1.300 176.307 177.584 0.038 0.000 1.675 355 A CA -0.498 51.569 52.037 0.051 0.000 1.372 355 A CB -1.696 17.333 19.000 0.048 0.000 1.091 355 A HN -0.293 8.145 8.150 0.055 -0.255 0.579 356 M N 4.726 124.350 119.600 0.040 0.000 2.111 356 M HA 0.100 4.596 4.480 0.027 0.000 0.351 356 M C -1.889 174.431 176.300 0.033 0.000 1.214 356 M CA -0.946 54.374 55.300 0.033 0.000 1.120 356 M CB 0.779 33.399 32.600 0.034 0.000 1.443 356 M HN -0.336 7.949 8.290 0.048 0.034 0.429 357 L N 7.367 128.604 121.223 0.024 0.000 2.281 357 L HA 0.106 4.550 4.340 0.028 -0.087 0.285 357 L C 0.367 177.250 176.870 0.022 0.000 1.074 357 L CA -0.228 54.625 54.840 0.021 0.000 0.817 357 L CB 0.188 42.251 42.059 0.006 0.000 1.168 357 L HN 0.395 8.637 8.230 0.019 0.000 0.434 358 I N 3.353 123.942 120.570 0.031 0.000 2.454 358 I HA -0.159 4.029 4.170 0.031 0.000 0.254 358 I C 0.792 176.923 176.117 0.024 0.000 1.156 358 I CA 1.870 63.190 61.300 0.033 0.000 1.433 358 I CB -0.580 37.447 38.000 0.046 0.000 1.082 358 I HN -0.205 7.940 8.210 0.038 0.088 0.432 359 T N 1.315 115.880 114.554 0.018 0.000 3.250 359 T HA 0.409 4.759 4.350 0.001 0.000 0.391 359 T C -1.367 173.322 174.700 -0.019 0.000 1.502 359 T CA -2.048 60.051 62.100 -0.000 0.000 1.320 359 T CB 0.929 69.797 68.868 -0.000 0.000 1.102 359 T HN -0.415 7.718 8.240 0.020 0.119 0.610 360 P HA 0.287 4.697 4.420 -0.017 0.000 0.249 360 P C -1.685 175.599 177.300 -0.028 0.000 1.544 360 P CA -0.086 63.004 63.100 -0.017 0.000 0.932 360 P CB 0.255 31.951 31.700 -0.006 0.000 1.524 361 N N -0.760 117.914 118.700 -0.043 0.000 2.697 361 N HA 0.317 5.031 4.740 -0.044 0.000 0.253 361 N C -2.309 173.151 175.510 -0.083 0.000 1.604 361 N CA -1.748 51.271 53.050 -0.052 0.000 0.772 361 N CB 1.411 39.873 38.487 -0.042 0.000 1.267 361 N HN -0.302 7.930 8.380 -0.048 0.119 0.510 362 P HA 0.217 4.528 4.420 -0.180 0.000 0.282 362 P C -1.494 175.731 177.300 -0.125 0.000 1.249 362 P CA -0.614 62.401 63.100 -0.141 0.000 0.806 362 P CB 1.278 32.888 31.700 -0.150 0.000 0.984 363 T N -3.005 111.458 114.554 -0.152 0.000 2.916 363 T HA 0.349 4.818 4.350 -0.083 -0.169 0.305 363 T C -0.680 173.930 174.700 -0.150 0.000 1.119 363 T CA -1.757 60.271 62.100 -0.120 0.000 1.008 363 T CB 3.194 71.999 68.868 -0.106 0.000 1.129 363 T HN 0.143 8.265 8.240 -0.198 0.000 0.480 364 M N 0.964 120.492 119.600 -0.119 0.000 2.180 364 M HA 0.319 4.804 4.480 -0.206 -0.129 0.350 364 M C -1.809 174.316 176.300 -0.292 0.000 1.125 364 M CA -0.303 54.889 55.300 -0.180 0.000 1.031 364 M CB 2.167 34.729 32.600 -0.063 0.000 1.623 364 M HN 0.383 8.706 8.290 -0.072 -0.077 0.451 365 E N 2.847 122.785 120.200 -0.436 0.000 2.493 365 E HA 0.268 4.415 4.350 -0.337 0.000 0.243 365 E C 0.567 176.721 176.600 -0.744 0.000 0.875 365 E CA -1.592 54.548 56.400 -0.434 0.000 0.872 365 E CB 3.130 32.674 29.700 -0.260 0.000 1.476 365 E HN 0.312 8.276 8.360 -0.428 0.139 0.394 366 N N -1.326 117.135 118.700 -0.399 0.000 2.513 366 N HA -0.325 4.315 4.740 -0.167 0.000 0.187 366 N C -0.375 175.080 175.510 -0.092 0.000 1.056 366 N CA 2.176 55.096 53.050 -0.217 0.000 0.907 366 N CB -0.088 38.376 38.487 -0.039 0.000 0.954 366 N HN 0.354 8.583 8.380 -0.251 0.000 0.445 367 N N -2.372 116.213 118.700 -0.192 0.000 2.159 367 N HA 0.108 5.028 4.740 0.300 0.000 0.217 367 N C -1.319 174.236 175.510 0.076 0.000 1.223 367 N CA 0.124 53.218 53.050 0.074 0.000 0.896 367 N CB 1.472 39.990 38.487 0.052 0.000 1.064 367 N HN -0.316 7.826 8.380 -0.298 0.059 0.518 368 G N -1.893 106.687 108.800 -0.366 0.000 2.434 368 G HA2 -0.195 3.699 3.960 -0.166 0.000 0.671 368 G HA3 -0.195 3.901 3.960 0.193 -0.020 0.671 368 G C 0.306 175.102 174.900 -0.173 0.000 1.280 368 G CA -0.949 44.085 45.100 -0.109 0.000 0.975 368 G HN -0.354 7.268 8.290 -0.868 0.147 0.510 369 G N 0.197 108.950 108.800 -0.078 0.000 2.469 369 G HA2 -0.367 3.638 3.960 -0.172 0.000 0.219 369 G HA3 -0.367 3.508 3.960 -0.140 0.000 0.219 369 G C -0.003 174.796 174.900 -0.169 0.000 1.150 369 G CA 0.919 45.935 45.100 -0.141 0.000 0.763 369 G HN 0.416 8.721 8.290 0.025 0.000 0.561 370 G N 0.348 109.098 108.800 -0.082 0.000 2.509 370 G HA2 -0.358 3.638 3.960 0.059 0.000 0.256 370 G HA3 -0.358 3.546 3.960 -0.094 0.000 0.256 370 G C -1.878 173.027 174.900 0.007 0.000 1.152 370 G CA -0.163 44.920 45.100 -0.027 0.000 0.951 370 G HN 0.004 8.270 8.290 -0.030 0.006 0.559 371 F N 0.959 120.881 119.950 -0.047 0.000 2.421 371 F HA 0.895 5.553 4.527 -0.046 -0.159 0.337 371 F C -0.920 174.850 175.800 -0.051 0.000 1.105 371 F CA -1.923 56.050 58.000 -0.045 0.000 1.049 371 F CB 1.311 40.289 39.000 -0.037 0.000 1.139 371 F HN -0.180 7.897 8.300 -0.373 0.000 0.479 372 I N -1.485 119.114 120.570 0.049 0.000 3.145 372 I HA 0.348 4.473 4.170 -0.075 0.000 0.313 372 I C -1.889 174.267 176.117 0.065 0.000 1.122 372 I CA -1.772 59.519 61.300 -0.014 0.000 0.987 372 I CB 3.481 41.436 38.000 -0.075 0.000 1.236 372 I HN 0.573 8.842 8.210 0.098 0.000 0.453 373 E N 0.275 120.501 120.200 0.045 0.000 2.246 373 E HA 0.884 5.481 4.350 0.069 -0.206 0.266 373 E C -1.053 175.573 176.600 0.042 0.000 0.880 373 E CA -1.213 55.223 56.400 0.060 0.000 0.762 373 E CB 3.574 33.319 29.700 0.075 0.000 1.180 373 E HN 0.324 8.691 8.360 0.012 0.000 0.416 374 M N 2.875 122.508 119.600 0.054 0.000 2.691 374 M HA 0.429 5.034 4.480 0.044 -0.099 0.293 374 M C -2.399 173.943 176.300 0.070 0.000 1.259 374 M CA -1.260 54.073 55.300 0.055 0.000 0.827 374 M CB 4.639 37.274 32.600 0.057 0.000 1.753 374 M HN 1.013 9.214 8.290 0.063 0.126 0.465 375 Q N -2.067 117.774 119.800 0.068 0.000 2.943 375 Q HA 0.337 4.730 4.340 0.088 0.000 0.305 375 Q C -2.737 173.301 176.000 0.062 0.000 0.873 375 Q CA -0.029 55.818 55.803 0.074 0.000 0.773 375 Q CB 4.443 33.224 28.738 0.072 0.000 1.501 375 Q HN 0.166 8.376 8.270 0.059 0.096 0.442 376 L N -0.262 120.997 121.223 0.059 0.000 2.666 376 L HA 0.465 4.832 4.340 0.044 0.000 0.259 376 L C -3.228 173.669 176.870 0.044 0.000 0.919 376 L CA -1.767 53.102 54.840 0.049 0.000 0.927 376 L CB 3.681 45.772 42.059 0.052 0.000 1.423 376 L HN 0.267 8.535 8.230 0.063 0.000 0.426 377 P HA -0.039 4.399 4.420 0.030 0.000 0.261 377 P C -2.203 175.115 177.300 0.029 0.000 1.140 377 P CA -0.355 62.763 63.100 0.030 0.000 0.757 377 P CB -0.038 31.676 31.700 0.024 0.000 0.735 378 P HA -0.406 4.150 4.420 0.026 -0.121 0.261 378 P C -0.247 177.068 177.300 0.025 0.000 1.158 378 P CA 0.613 63.729 63.100 0.027 0.000 0.758 378 P CB 0.167 31.884 31.700 0.027 0.000 0.763 379 G N 3.215 112.031 108.800 0.027 0.000 2.343 379 G HA2 -0.150 3.829 3.960 0.031 0.000 0.289 379 G HA3 -0.150 3.827 3.960 0.029 0.000 0.289 379 G C -3.379 171.552 174.900 0.051 0.000 1.295 379 G CA -0.318 44.803 45.100 0.035 0.000 0.869 379 G HN -0.442 7.859 8.290 0.018 0.000 0.522 380 D N 0.182 120.629 120.400 0.078 0.000 2.295 380 D HA 0.249 4.964 4.640 0.125 0.000 0.248 380 D C -0.729 175.636 176.300 0.108 0.000 1.154 380 D CA 0.341 54.420 54.000 0.131 0.000 0.857 380 D CB 0.610 41.569 40.800 0.266 0.000 1.117 380 D HN 0.129 8.535 8.370 0.060 0.000 0.468 381 N N 4.187 122.935 118.700 0.081 0.000 2.469 381 N HA 0.528 5.336 4.740 0.114 0.000 0.286 381 N C -2.051 173.544 175.510 0.142 0.000 1.275 381 N CA -0.849 52.267 53.050 0.110 0.000 0.790 381 N CB 4.768 43.321 38.487 0.110 0.000 1.446 381 N HN 0.010 8.411 8.380 0.034 0.000 0.501 382 I N -1.435 119.231 120.570 0.160 0.000 2.753 382 I HA 0.397 4.790 4.170 0.218 -0.091 0.291 382 I C -2.881 173.349 176.117 0.189 0.000 1.425 382 I CA -1.011 60.398 61.300 0.182 0.000 1.039 382 I CB 3.517 41.604 38.000 0.146 0.000 1.349 382 I HN -0.004 8.297 8.210 0.151 0.000 0.430 383 I N 7.354 128.029 120.570 0.176 0.000 2.331 383 I HA 0.218 4.620 4.170 0.159 -0.137 0.292 383 I C -1.404 174.787 176.117 0.123 0.000 0.998 383 I CA -1.092 60.296 61.300 0.146 0.000 1.267 383 I CB 1.085 39.143 38.000 0.097 0.000 1.386 383 I HN -0.059 8.267 8.210 0.193 0.000 0.476 384 Y N 8.945 129.290 120.300 0.074 0.000 2.700 384 Y HA 0.194 5.006 4.550 0.106 -0.199 0.333 384 Y C -0.645 175.264 175.900 0.016 0.000 1.036 384 Y CA -1.109 57.034 58.100 0.071 0.000 1.287 384 Y CB 0.585 39.089 38.460 0.073 0.000 1.132 384 Y HN 0.609 8.949 8.280 0.288 0.113 0.510 385 V N 6.365 126.292 119.914 0.021 0.000 2.287 385 V HA -0.052 4.123 4.120 -0.123 -0.129 0.246 385 V C 0.883 177.028 176.094 0.084 0.000 1.165 385 V CA 0.098 62.325 62.300 -0.122 0.000 1.088 385 V CB -1.854 29.745 31.823 -0.373 0.000 1.242 385 V HN -0.602 7.469 8.190 -0.057 0.085 0.497 386 G N 8.354 117.288 108.800 0.223 0.000 2.620 386 G HA2 -0.629 3.496 3.960 0.275 0.000 0.315 386 G HA3 -0.629 3.799 3.960 0.600 -0.109 0.315 386 G C -0.268 174.837 174.900 0.342 0.000 1.179 386 G CA 1.463 46.784 45.100 0.370 0.000 0.971 386 G HN 0.293 8.668 8.290 0.141 0.000 0.544 387 D N 2.857 123.414 120.400 0.263 0.000 2.323 387 D HA 0.079 4.887 4.640 0.280 0.000 0.209 387 D C 0.831 177.195 176.300 0.107 0.000 0.973 387 D CA 0.805 54.919 54.000 0.190 0.000 0.874 387 D CB 0.820 41.665 40.800 0.075 0.000 0.930 387 D HN -0.154 8.252 8.370 0.270 0.125 0.521 388 L N -0.349 120.846 121.223 -0.046 0.000 2.464 388 L HA 0.036 4.105 4.340 -0.451 0.000 0.264 388 L C -1.505 175.253 176.870 -0.186 0.000 1.199 388 L CA 1.039 55.671 54.840 -0.347 0.000 0.818 388 L CB 1.108 42.751 42.059 -0.694 0.000 1.102 388 L HN -0.300 7.871 8.230 0.100 0.119 0.473 389 N N -4.485 114.265 118.700 0.084 0.000 3.043 389 N HA 0.653 5.543 4.740 -0.207 -0.275 0.243 389 N C -1.895 173.788 175.510 0.289 0.000 1.347 389 N CA -0.566 52.385 53.050 -0.165 0.000 0.896 389 N CB 3.094 40.959 38.487 -1.038 0.000 1.501 389 N HN -0.097 8.695 8.380 0.687 0.000 0.504 390 H N -0.748 118.355 119.070 0.055 0.000 3.174 390 H HA 0.094 4.680 4.556 0.051 0.000 0.307 390 H C -2.369 173.025 175.328 0.110 0.000 1.116 390 H CA 0.654 56.759 56.048 0.095 0.000 1.489 390 H CB 2.855 32.707 29.762 0.150 0.000 2.104 390 H HN -0.089 8.243 8.280 0.087 0.000 0.414 391 Q N 7.560 127.284 119.800 -0.127 0.000 2.354 391 Q HA -0.101 4.402 4.340 0.102 -0.101 0.244 391 Q C -1.687 174.441 176.000 0.214 0.000 0.969 391 Q CA 0.662 56.476 55.803 0.018 0.000 0.885 391 Q CB 2.021 30.701 28.738 -0.096 0.000 1.241 391 Q HN 0.343 8.417 8.270 -0.326 0.000 0.461 392 W N 5.427 126.762 121.300 0.058 0.000 4.316 392 W HA 0.138 4.867 4.660 0.114 0.000 0.283 392 W C -3.174 173.407 176.519 0.103 0.000 1.252 392 W CA -0.537 56.855 57.345 0.077 0.000 1.358 392 W CB 2.274 31.766 29.460 0.053 0.000 1.144 392 W HN 0.736 9.033 8.180 0.194 0.000 0.466 393 F N 6.499 125.978 119.950 -0.785 0.000 2.541 393 F HA 0.074 4.540 4.527 -0.410 -0.185 0.378 393 F C -0.989 174.055 175.800 -1.260 0.000 1.068 393 F CA -1.832 55.710 58.000 -0.764 0.000 1.199 393 F CB -0.379 38.333 39.000 -0.480 0.000 1.091 393 F HN 0.151 8.490 8.300 0.066 0.000 0.555 394 Q N 4.792 124.228 119.800 -0.608 0.000 2.307 394 Q HA 0.131 4.444 4.340 -0.244 -0.120 0.259 394 Q C -0.418 175.486 176.000 -0.161 0.000 0.998 394 Q CA -0.710 54.917 55.803 -0.294 0.000 0.923 394 Q CB 0.192 28.947 28.738 0.029 0.000 1.196 394 Q HN 0.437 8.551 8.270 -0.259 0.000 0.416 395 K N 0.000 120.339 120.400 -0.102 0.000 2.780 395 K HA 0.000 4.331 4.320 0.019 0.000 0.191 395 K CA 0.000 56.283 56.287 -0.007 0.000 0.838 395 K CB 0.000 32.494 32.500 -0.010 0.000 1.064 395 K HN 0.000 8.394 8.250 0.019 -0.133 0.543