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 2v89_1_B DATA FIRST_RESID 414 DATA SEQUENCE GYWITCCPTC DVDINTWVPF YSTELNKPAM IYCSHGDGHW VHAQCMDLEE DATA SEQUENCE RTLIHLSEGS NKYYCNEHVQ IARA 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 414 G HA2 0.000 nan 3.960 nan 0.000 0.000 414 G HA3 0.000 3.871 3.960 -0.148 0.000 0.000 414 G C 0.000 174.668 174.900 -0.386 0.000 0.000 414 G CA 0.000 44.948 45.100 -0.253 0.000 0.000 415 Y N -0.067 119.986 120.300 -0.413 0.000 2.475 415 Y HA 0.103 4.334 4.550 -0.533 0.000 0.289 415 Y C 0.638 176.177 175.900 -0.602 0.000 1.121 415 Y CA 0.788 58.472 58.100 -0.692 0.000 1.257 415 Y CB 0.585 38.299 38.460 -1.243 0.000 1.026 415 Y HN -0.047 8.125 8.280 -0.180 0.000 0.555 416 W N -2.812 118.587 121.300 0.165 0.000 2.937 416 W HA 0.106 4.854 4.660 0.146 0.000 0.435 416 W C -0.388 176.209 176.519 0.131 0.000 0.912 416 W CA -1.307 56.116 57.345 0.130 0.000 2.209 416 W CB -1.145 28.355 29.460 0.066 0.000 1.144 416 W HN -0.598 7.554 8.180 0.021 0.041 0.762 417 I N -4.114 116.611 120.570 0.258 0.000 2.945 417 I HA 0.078 4.355 4.170 0.179 0.000 0.292 417 I C -0.072 176.195 176.117 0.250 0.000 1.093 417 I CA -0.768 60.645 61.300 0.189 0.000 1.336 417 I CB 1.027 39.073 38.000 0.076 0.000 1.435 417 I HN -0.879 7.357 8.210 0.181 0.082 0.593 418 T N 3.905 118.568 114.554 0.182 0.000 2.739 418 T HA 0.004 4.489 4.350 0.225 0.000 0.298 418 T C 0.123 174.906 174.700 0.138 0.000 0.929 418 T CA 0.699 62.905 62.100 0.176 0.000 1.014 418 T CB -0.696 68.246 68.868 0.124 0.000 0.914 418 T HN -0.024 8.306 8.240 0.149 0.000 0.509 419 C N 3.691 123.081 119.300 0.150 0.000 2.514 419 C HA 0.082 4.579 4.460 0.062 0.000 0.271 419 C C -0.963 174.094 174.990 0.112 0.000 1.399 419 C CA -0.498 58.565 59.018 0.074 0.000 1.765 419 C CB 0.632 28.321 27.740 -0.085 0.000 1.893 419 C HN 0.081 8.448 8.230 0.228 0.000 0.531 420 C N -3.613 115.749 119.300 0.103 0.000 3.275 420 C HA 0.419 4.906 4.460 0.045 0.000 0.340 420 C C -2.024 172.998 174.990 0.054 0.000 1.366 420 C CA -3.059 55.998 59.018 0.066 0.000 1.227 420 C CB 0.467 28.248 27.740 0.068 0.000 1.512 420 C HN -0.843 7.408 8.230 0.116 0.049 0.461 421 P HA -0.078 4.358 4.420 0.027 0.000 0.225 421 P C -0.705 176.615 177.300 0.034 0.000 1.148 421 P CA 2.307 65.421 63.100 0.023 0.000 0.779 421 P CB -0.122 31.579 31.700 0.002 0.000 0.780 422 T N -4.223 110.355 114.554 0.041 0.000 3.129 422 T HA 0.014 4.386 4.350 0.037 0.000 0.267 422 T C 0.020 174.758 174.700 0.063 0.000 1.018 422 T CA -1.354 60.772 62.100 0.042 0.000 0.903 422 T CB -0.135 68.752 68.868 0.031 0.000 1.067 422 T HN -0.572 7.648 8.240 0.042 0.045 0.549 423 C N 3.697 123.052 119.300 0.091 0.000 2.523 423 C HA -0.310 4.240 4.460 0.151 0.000 0.406 423 C C 0.188 175.242 174.990 0.108 0.000 1.449 423 C CA 1.291 60.391 59.018 0.136 0.000 1.588 423 C CB -0.158 27.696 27.740 0.190 0.000 2.514 423 C HN -0.417 7.798 8.230 0.088 0.068 0.606 424 D N 7.534 127.989 120.400 0.092 0.000 2.398 424 D HA 0.139 4.817 4.640 0.063 0.000 0.210 424 D C -0.421 175.929 176.300 0.083 0.000 1.094 424 D CA -0.243 53.796 54.000 0.065 0.000 0.839 424 D CB 0.917 41.732 40.800 0.026 0.000 0.963 424 D HN 0.165 8.594 8.370 0.098 0.000 0.506 425 V N 0.880 120.833 119.914 0.066 0.000 2.488 425 V HA -0.121 4.118 4.120 0.199 0.000 0.277 425 V C -0.907 175.291 176.094 0.175 0.000 1.046 425 V CA 0.832 63.171 62.300 0.064 0.000 0.986 425 V CB 0.509 32.055 31.823 -0.462 0.000 0.989 425 V HN -0.804 7.425 8.190 0.065 0.000 0.475 426 D N 6.019 126.575 120.400 0.259 0.000 2.936 426 D HA 0.131 4.887 4.640 0.193 0.000 0.238 426 D C 0.032 176.398 176.300 0.110 0.000 1.248 426 D CA -1.251 52.860 54.000 0.185 0.000 0.903 426 D CB 3.563 44.428 40.800 0.107 0.000 1.544 426 D HN -0.071 8.495 8.370 0.327 0.000 0.543 427 I N 3.397 123.898 120.570 -0.115 0.000 2.530 427 I HA -0.283 3.113 4.170 -1.289 0.000 0.257 427 I C 0.274 176.172 176.117 -0.365 0.000 1.179 427 I CA 1.748 62.629 61.300 -0.698 0.000 1.440 427 I CB 0.246 37.717 38.000 -0.881 0.000 1.087 427 I HN 0.421 8.625 8.210 -0.009 0.000 0.440 428 N N -1.033 117.577 118.700 -0.150 0.000 2.336 428 N HA -0.004 4.666 4.740 -0.118 0.000 0.189 428 N C 0.468 175.959 175.510 -0.030 0.000 1.113 428 N CA 1.425 54.422 53.050 -0.090 0.000 0.858 428 N CB 0.751 39.203 38.487 -0.057 0.000 0.970 428 N HN -0.046 8.559 8.380 -0.101 -0.286 0.471 429 T N -6.041 108.526 114.554 0.021 0.000 3.046 429 T HA 0.098 4.456 4.350 0.014 0.000 0.270 429 T C -0.197 174.562 174.700 0.099 0.000 0.920 429 T CA -0.051 62.075 62.100 0.042 0.000 0.874 429 T CB 1.222 70.110 68.868 0.033 0.000 1.214 429 T HN -0.470 7.630 8.240 0.036 0.162 0.536 430 W N 4.594 125.902 121.300 0.013 0.000 2.193 430 W HA -0.144 4.555 4.660 0.064 0.000 0.338 430 W C -1.449 175.114 176.519 0.073 0.000 1.310 430 W CA 2.615 60.011 57.345 0.086 0.000 1.243 430 W CB 0.551 30.169 29.460 0.264 0.000 1.165 430 W HN -0.411 7.958 8.180 0.314 0.000 0.566 431 V N 4.236 123.495 119.914 -1.091 0.000 3.078 431 V HA 0.307 3.859 4.120 -0.946 0.000 0.311 431 V C -2.325 172.734 176.094 -1.724 0.000 1.138 431 V CA -4.120 57.489 62.300 -1.152 0.000 1.007 431 V CB 2.016 33.542 31.823 -0.495 0.000 1.045 431 V HN -0.185 7.288 8.190 -1.195 0.000 0.432 432 P HA 0.088 4.250 4.420 -0.429 0.000 0.271 432 P C -2.172 175.002 177.300 -0.210 0.000 1.218 432 P CA -0.001 62.801 63.100 -0.497 0.000 0.780 432 P CB 0.488 32.105 31.700 -0.139 0.000 0.901 433 F N 1.910 121.735 119.950 -0.208 0.000 2.421 433 F HA 0.182 4.557 4.527 -0.254 0.000 0.270 433 F C -1.063 174.605 175.800 -0.220 0.000 0.894 433 F CA 0.244 58.084 58.000 -0.267 0.000 1.128 433 F CB 2.874 41.643 39.000 -0.386 0.000 1.011 433 F HN 0.338 9.107 8.300 0.175 -0.364 0.788 434 Y N -1.213 119.140 120.300 0.089 0.000 2.314 434 Y HA -0.040 4.502 4.550 -0.172 -0.095 0.334 434 Y C 2.311 178.192 175.900 -0.031 0.000 1.266 434 Y CA -0.119 57.971 58.100 -0.017 0.000 1.391 434 Y CB 0.720 39.259 38.460 0.132 0.000 1.306 434 Y HN -0.382 8.356 8.280 0.233 -0.318 0.558 435 S N 0.903 116.674 115.700 0.117 0.000 2.474 435 S HA -0.164 4.319 4.470 0.021 0.000 0.235 435 S C 0.652 175.301 174.600 0.082 0.000 0.997 435 S CA 2.648 60.880 58.200 0.055 0.000 0.949 435 S CB -0.370 62.844 63.200 0.023 0.000 0.766 435 S HN 0.574 9.333 8.310 0.134 -0.369 0.517 436 T N -3.066 111.561 114.554 0.121 0.000 3.107 436 T HA 0.103 4.496 4.350 0.072 0.000 0.249 436 T C -0.324 174.457 174.700 0.136 0.000 1.096 436 T CA -0.154 62.005 62.100 0.098 0.000 1.012 436 T CB 0.191 69.097 68.868 0.064 0.000 0.977 436 T HN -0.494 7.796 8.240 0.162 0.047 0.527 437 E N 1.384 121.707 120.200 0.206 0.000 2.277 437 E HA 0.032 4.528 4.350 0.244 0.000 0.274 437 E C -1.651 175.084 176.600 0.226 0.000 1.022 437 E CA 0.029 56.594 56.400 0.277 0.000 0.853 437 E CB 1.270 31.252 29.700 0.469 0.000 1.086 437 E HN -0.670 7.651 8.360 0.217 0.169 0.397 438 L N 1.996 123.374 121.223 0.259 0.000 2.692 438 L HA 0.155 4.596 4.340 0.168 0.000 0.175 438 L C -0.962 176.108 176.870 0.333 0.000 1.112 438 L CA 1.870 56.835 54.840 0.209 0.000 0.908 438 L CB 1.819 43.946 42.059 0.114 0.000 1.672 438 L HN 0.289 8.679 8.230 0.266 0.000 0.500 439 N N -3.006 115.851 118.700 0.262 0.000 2.171 439 N HA 0.059 5.083 4.740 0.473 0.000 0.212 439 N C -1.220 174.309 175.510 0.032 0.000 1.184 439 N CA 0.532 53.748 53.050 0.277 0.000 0.888 439 N CB 1.221 39.783 38.487 0.126 0.000 1.038 439 N HN 0.105 8.581 8.380 0.160 0.000 0.517 440 K N 0.023 120.258 120.400 -0.274 0.000 2.469 440 K HA 0.387 4.049 4.320 -1.097 0.000 0.254 440 K C -2.843 173.218 176.600 -0.898 0.000 0.939 440 K CA -2.910 52.846 56.287 -0.885 0.000 0.812 440 K CB 2.260 34.115 32.500 -1.074 0.000 1.301 440 K HN -0.634 7.583 8.250 -0.055 0.000 0.433 441 P HA -0.107 4.430 4.420 -0.065 -0.155 0.271 441 P C -1.015 176.291 177.300 0.010 0.000 1.216 441 P CA -0.574 62.252 63.100 -0.457 0.000 0.776 441 P CB 0.652 31.980 31.700 -0.620 0.000 0.881 442 A N 5.320 128.271 122.820 0.218 0.000 2.462 442 A HA 0.016 4.407 4.320 0.119 0.000 0.243 442 A C -0.906 176.774 177.584 0.159 0.000 1.076 442 A CA 0.483 52.619 52.037 0.164 0.000 0.773 442 A CB 0.855 19.921 19.000 0.110 0.000 1.010 442 A HN 0.560 9.338 8.150 0.367 -0.408 0.493 443 M N 0.925 120.584 119.600 0.098 0.000 2.619 443 M HA 0.776 5.467 4.480 0.140 -0.127 0.297 443 M C -1.017 175.417 176.300 0.223 0.000 1.229 443 M CA -1.293 54.088 55.300 0.134 0.000 0.860 443 M CB 4.848 37.458 32.600 0.016 0.000 1.741 443 M HN -0.173 8.161 8.290 0.073 0.000 0.462 444 I N -0.672 120.045 120.570 0.245 0.000 2.722 444 I HA 0.409 4.703 4.170 0.207 0.000 0.295 444 I C -2.460 173.658 176.117 0.001 0.000 1.161 444 I CA -1.600 59.766 61.300 0.109 0.000 1.032 444 I CB 4.322 42.200 38.000 -0.204 0.000 1.244 444 I HN 0.468 8.808 8.210 0.216 0.000 0.421 445 Y N 8.351 128.353 120.300 -0.497 0.000 2.336 445 Y HA 0.164 4.242 4.550 -0.997 -0.127 0.335 445 Y C -1.511 174.148 175.900 -0.402 0.000 1.046 445 Y CA -0.639 56.958 58.100 -0.838 0.000 1.198 445 Y CB 0.329 38.081 38.460 -1.178 0.000 1.182 445 Y HN 0.049 8.218 8.280 -0.185 0.000 0.502 446 C N 8.477 127.325 119.300 -0.754 0.000 2.499 446 C HA 0.311 4.710 4.460 -0.426 -0.195 0.386 446 C C 0.930 175.475 174.990 -0.740 0.000 1.293 446 C CA -2.002 56.647 59.018 -0.614 0.000 1.884 446 C CB 0.528 27.913 27.740 -0.592 0.000 2.509 446 C HN 0.450 8.090 8.230 -0.983 0.000 0.566 447 S N 8.378 123.677 115.700 -0.669 0.000 2.631 447 S HA 0.058 4.306 4.470 -0.370 0.000 0.217 447 S C -0.337 174.171 174.600 -0.154 0.000 0.958 447 S CA 0.697 58.621 58.200 -0.460 0.000 0.920 447 S CB -0.422 62.459 63.200 -0.531 0.000 0.776 447 S HN 0.182 7.969 8.310 -0.873 0.000 0.517 448 H N 3.666 122.669 119.070 -0.111 0.000 3.004 448 H HA -0.217 4.415 4.556 0.126 0.000 0.316 448 H C 0.535 175.784 175.328 -0.133 0.000 1.014 448 H CA 2.046 58.074 56.048 -0.033 0.000 1.454 448 H CB 0.501 30.090 29.762 -0.287 0.000 1.472 448 H HN -1.059 7.151 8.280 0.003 0.071 0.571 449 G N 6.879 115.312 108.800 -0.612 0.000 2.574 449 G HA2 -0.494 3.180 3.960 -0.477 0.000 0.286 449 G HA3 -0.494 3.234 3.960 -0.387 0.000 0.286 449 G C -0.199 174.590 174.900 -0.186 0.000 1.212 449 G CA 0.812 45.655 45.100 -0.427 0.000 0.979 449 G HN 0.260 8.187 8.290 -0.604 0.000 0.557 450 D N 5.788 126.119 120.400 -0.114 0.000 2.348 450 D HA -0.124 4.510 4.640 -0.010 0.000 0.216 450 D C 0.340 176.657 176.300 0.028 0.000 0.970 450 D CA 0.868 54.856 54.000 -0.021 0.000 0.889 450 D CB 0.255 41.058 40.800 0.004 0.000 0.912 450 D HN 0.170 8.464 8.370 -0.126 0.000 0.524 451 G N -2.666 106.079 108.800 -0.092 0.000 2.663 451 G HA2 -0.342 3.219 3.960 -0.664 0.000 0.686 451 G HA3 -0.342 3.607 3.960 -0.380 -0.218 0.686 451 G C -2.403 172.284 174.900 -0.354 0.000 1.288 451 G CA -0.409 44.449 45.100 -0.403 0.000 0.836 451 G HN -0.726 7.462 8.290 -0.097 0.043 0.584 452 H N -6.074 112.424 119.070 -0.954 0.000 3.064 452 H HA 0.204 4.644 4.556 -0.194 0.000 0.352 452 H C -2.433 172.597 175.328 -0.497 0.000 1.260 452 H CA -2.127 53.666 56.048 -0.424 0.000 1.160 452 H CB 2.090 31.783 29.762 -0.115 0.000 1.879 452 H HN 0.052 7.588 8.280 -1.241 0.000 0.544 453 W N 0.579 121.816 121.300 -0.104 0.000 2.272 453 W HA 0.200 4.932 4.660 -0.102 -0.133 0.318 453 W C -0.538 175.837 176.519 -0.240 0.000 1.255 453 W CA 0.209 57.477 57.345 -0.129 0.000 1.200 453 W CB 1.298 30.712 29.460 -0.077 0.000 1.170 453 W HN 0.142 8.492 8.180 0.283 0.000 0.549 454 V N -5.298 114.612 119.914 -0.007 0.000 3.001 454 V HA 0.529 4.561 4.120 -0.147 0.000 0.314 454 V C -1.714 174.343 176.094 -0.061 0.000 1.099 454 V CA -3.245 59.008 62.300 -0.077 0.000 0.989 454 V CB 3.599 35.410 31.823 -0.020 0.000 1.040 454 V HN 0.490 8.702 8.190 0.037 0.000 0.434 455 H N 2.525 121.651 119.070 0.093 0.000 2.767 455 H HA 0.162 4.897 4.556 0.076 -0.133 0.316 455 H C 0.841 176.231 175.328 0.103 0.000 1.059 455 H CA 0.221 56.322 56.048 0.089 0.000 1.461 455 H CB -0.144 29.673 29.762 0.092 0.000 1.475 455 H HN -0.395 7.774 8.280 -0.186 0.000 0.531 456 A N 5.879 128.831 122.820 0.219 0.000 1.940 456 A HA -0.384 3.959 4.320 0.038 0.000 0.219 456 A C 1.343 179.092 177.584 0.275 0.000 1.176 456 A CA 3.610 55.735 52.037 0.146 0.000 0.631 456 A CB -0.118 18.881 19.000 -0.002 0.000 0.814 456 A HN 0.252 8.537 8.150 0.226 0.000 0.446 457 Q N -1.999 118.017 119.800 0.360 0.000 2.124 457 Q HA -0.267 4.149 4.340 0.127 0.000 0.202 457 Q C 2.404 178.436 176.000 0.053 0.000 0.977 457 Q CA 2.952 58.830 55.803 0.124 0.000 0.850 457 Q CB -0.210 28.468 28.738 -0.101 0.000 0.901 457 Q HN 0.420 8.926 8.270 0.420 0.016 0.429 458 C N -3.756 115.622 119.300 0.130 0.000 2.437 458 C HA -0.130 4.373 4.460 0.071 0.000 0.283 458 C C 0.949 176.003 174.990 0.108 0.000 1.424 458 C CA 1.679 60.768 59.018 0.117 0.000 1.782 458 C CB -1.639 26.218 27.740 0.195 0.000 1.833 458 C HN -0.318 8.012 8.230 0.197 0.018 0.532 459 M N -4.287 115.390 119.600 0.128 0.000 2.495 459 M HA 0.081 4.645 4.480 0.139 0.000 0.237 459 M C -0.662 175.710 176.300 0.121 0.000 1.131 459 M CA -0.657 54.728 55.300 0.141 0.000 1.032 459 M CB -0.324 32.386 32.600 0.183 0.000 1.513 459 M HN -0.663 7.552 8.290 0.141 0.159 0.488 460 D N -3.827 116.630 120.400 0.094 0.000 2.870 460 D HA -0.397 4.276 4.640 0.055 0.000 0.228 460 D C -1.132 175.244 176.300 0.127 0.000 1.147 460 D CA 1.336 55.386 54.000 0.083 0.000 0.757 460 D CB -2.419 38.419 40.800 0.064 0.000 1.091 460 D HN -0.321 7.921 8.370 0.082 0.178 0.429 461 L N 0.283 121.602 121.223 0.160 0.000 2.361 461 L HA -0.013 4.395 4.340 0.114 0.000 0.278 461 L C 0.087 177.114 176.870 0.261 0.000 1.113 461 L CA 0.223 55.152 54.840 0.147 0.000 0.849 461 L CB 0.050 42.130 42.059 0.036 0.000 1.155 461 L HN -0.817 7.482 8.230 0.166 0.031 0.452 462 E N 5.964 126.278 120.200 0.190 0.000 2.418 462 E HA -0.222 4.307 4.350 0.297 0.000 0.261 462 E C 0.317 177.040 176.600 0.205 0.000 1.070 462 E CA 0.520 57.050 56.400 0.216 0.000 0.931 462 E CB 0.766 30.531 29.700 0.109 0.000 0.954 462 E HN 0.440 8.881 8.360 0.135 0.000 0.439 463 E N 4.229 124.597 120.200 0.282 0.000 2.070 463 E HA -0.441 3.991 4.350 0.137 0.000 0.197 463 E C 1.777 178.332 176.600 -0.075 0.000 1.004 463 E CA 4.264 60.763 56.400 0.164 0.000 0.805 463 E CB -0.057 29.759 29.700 0.194 0.000 0.744 463 E HN 0.512 9.050 8.360 0.296 0.000 0.451 464 R N -4.350 116.077 120.500 -0.122 0.000 2.096 464 R HA -0.252 3.874 4.340 -0.356 0.000 0.235 464 R C 2.033 177.936 176.300 -0.663 0.000 1.127 464 R CA 3.132 59.005 56.100 -0.378 0.000 0.968 464 R CB -0.906 29.233 30.300 -0.269 0.000 0.861 464 R HN 0.000 8.239 8.270 -0.053 0.000 0.440 465 T N 3.077 117.437 114.554 -0.324 0.000 2.708 465 T HA -0.295 3.933 4.350 -0.204 0.000 0.266 465 T C 1.971 176.564 174.700 -0.178 0.000 1.037 465 T CA 4.212 66.192 62.100 -0.200 0.000 1.146 465 T CB -0.426 68.417 68.868 -0.042 0.000 0.865 465 T HN -0.805 7.313 8.240 -0.186 0.010 0.435 466 L N 2.032 123.139 121.223 -0.193 0.000 2.012 466 L HA -0.309 3.896 4.340 -0.226 0.000 0.210 466 L C 1.752 178.519 176.870 -0.173 0.000 1.073 466 L CA 3.341 58.044 54.840 -0.228 0.000 0.748 466 L CB -0.372 41.468 42.059 -0.365 0.000 0.891 466 L HN -0.337 7.792 8.230 -0.169 0.000 0.431 467 I N -2.182 118.280 120.570 -0.180 0.000 2.226 467 I HA -0.441 3.689 4.170 -0.067 0.000 0.245 467 I C 2.974 179.114 176.117 0.038 0.000 1.100 467 I CA 2.124 63.377 61.300 -0.079 0.000 1.374 467 I CB -1.696 36.267 38.000 -0.062 0.000 1.057 467 I HN -0.082 7.994 8.210 -0.223 0.000 0.413 468 H N 0.630 119.687 119.070 -0.021 0.000 2.353 468 H HA -0.242 4.312 4.556 -0.003 0.000 0.300 468 H C 3.233 178.556 175.328 -0.009 0.000 1.090 468 H CA 2.410 58.454 56.048 -0.007 0.000 1.327 468 H CB 0.023 29.789 29.762 0.006 0.000 1.383 468 H HN -0.203 7.945 8.280 -0.221 0.000 0.508 469 L N -1.108 120.170 121.223 0.092 0.000 2.042 469 L HA -0.385 3.995 4.340 0.066 0.000 0.210 469 L C 2.257 179.139 176.870 0.021 0.000 1.076 469 L CA 3.001 57.864 54.840 0.038 0.000 0.749 469 L CB -0.070 41.969 42.059 -0.033 0.000 0.893 469 L HN 0.023 8.285 8.230 0.053 0.000 0.432 470 S N -1.483 114.220 115.700 0.004 0.000 2.442 470 S HA -0.195 4.277 4.470 0.004 0.000 0.236 470 S C 0.928 175.541 174.600 0.022 0.000 1.007 470 S CA 2.904 61.107 58.200 0.006 0.000 0.965 470 S CB -0.298 62.897 63.200 -0.008 0.000 0.773 470 S HN -0.202 8.011 8.310 -0.009 0.092 0.504 471 E N -0.121 120.102 120.200 0.039 0.000 2.479 471 E HA 0.073 4.439 4.350 0.027 0.000 0.193 471 E C -0.215 176.401 176.600 0.026 0.000 1.049 471 E CA -0.367 56.054 56.400 0.035 0.000 0.870 471 E CB 0.710 30.439 29.700 0.050 0.000 0.944 471 E HN -0.519 7.705 8.360 0.054 0.168 0.492 472 G N -0.661 108.156 108.800 0.028 0.000 3.022 472 G HA2 0.195 4.170 3.960 0.025 0.000 0.284 472 G HA3 0.195 4.164 3.960 0.015 0.000 0.284 472 G C -1.442 173.470 174.900 0.019 0.000 1.375 472 G CA -0.365 44.748 45.100 0.021 0.000 0.902 472 G HN -0.775 7.476 8.290 0.033 0.059 0.538 473 S N -1.749 113.961 115.700 0.018 0.000 2.568 473 S HA 0.041 4.516 4.470 0.009 0.000 0.232 473 S C 0.232 174.845 174.600 0.022 0.000 0.975 473 S CA 0.007 58.216 58.200 0.014 0.000 0.949 473 S CB 0.386 63.592 63.200 0.010 0.000 0.829 473 S HN 0.020 8.342 8.310 0.019 0.000 0.479 474 N N 2.227 120.947 118.700 0.035 0.000 2.492 474 N HA -0.045 4.726 4.740 0.051 0.000 0.260 474 N C -0.656 174.880 175.510 0.043 0.000 1.215 474 N CA 0.586 53.667 53.050 0.051 0.000 0.923 474 N CB 0.818 39.348 38.487 0.072 0.000 1.092 474 N HN -0.176 8.168 8.380 0.036 0.057 0.448 475 K N 1.230 121.654 120.400 0.039 0.000 2.185 475 K HA 0.012 4.293 4.320 -0.065 0.000 0.271 475 K C -1.173 175.394 176.600 -0.055 0.000 1.013 475 K CA -0.214 56.043 56.287 -0.050 0.000 0.943 475 K CB 0.863 33.298 32.500 -0.109 0.000 0.998 475 K HN 0.059 8.348 8.250 0.064 0.000 0.468 476 Y N 3.795 123.908 120.300 -0.313 0.000 2.387 476 Y HA 0.149 4.645 4.550 -0.089 0.000 0.336 476 Y C -2.234 173.342 175.900 -0.539 0.000 1.067 476 Y CA -1.141 56.810 58.100 -0.249 0.000 1.114 476 Y CB 3.005 41.366 38.460 -0.165 0.000 1.208 476 Y HN 0.385 8.576 8.280 -0.148 0.000 0.458 477 Y N 4.244 123.974 120.300 -0.950 0.000 2.350 477 Y HA 0.206 4.479 4.550 -0.462 0.000 0.338 477 Y C -0.254 175.057 175.900 -0.982 0.000 0.961 477 Y CA -1.790 55.903 58.100 -0.679 0.000 1.100 477 Y CB 2.011 40.298 38.460 -0.287 0.000 1.179 477 Y HN -0.075 7.644 8.280 -0.936 0.000 0.454 478 C N 1.643 120.688 119.300 -0.426 0.000 2.705 478 C HA -0.076 4.302 4.460 -0.136 0.000 0.365 478 C C 1.224 176.158 174.990 -0.093 0.000 1.353 478 C CA -1.748 57.172 59.018 -0.163 0.000 2.339 478 C CB 2.122 29.880 27.740 0.029 0.000 2.576 478 C HN 0.055 8.151 8.230 -0.223 0.000 0.716 479 N N 0.753 119.447 118.700 -0.010 0.000 2.289 479 N HA -0.265 4.464 4.740 -0.019 0.000 0.184 479 N C 1.659 177.118 175.510 -0.086 0.000 1.016 479 N CA 2.579 55.617 53.050 -0.021 0.000 0.872 479 N CB -0.248 38.253 38.487 0.024 0.000 0.973 479 N HN 0.172 8.582 8.380 0.051 0.000 0.433 480 E N -2.099 117.995 120.200 -0.178 0.000 2.208 480 E HA -0.149 4.074 4.350 -0.212 0.000 0.193 480 E C 1.077 177.457 176.600 -0.368 0.000 0.988 480 E CA 1.840 58.048 56.400 -0.320 0.000 0.828 480 E CB 0.267 29.656 29.700 -0.518 0.000 0.763 480 E HN -0.106 8.134 8.360 -0.165 0.021 0.478 481 H N -2.896 116.105 119.070 -0.114 0.000 2.827 481 H HA 0.094 4.488 4.556 -0.270 0.000 0.269 481 H C 1.842 177.098 175.328 -0.119 0.000 1.031 481 H CA -0.047 55.885 56.048 -0.194 0.000 1.202 481 H CB 1.518 31.134 29.762 -0.244 0.000 1.511 481 H HN -0.553 7.474 8.280 -0.183 0.143 0.517 482 V N 1.461 121.375 119.914 0.000 0.000 2.594 482 V HA -0.439 3.655 4.120 -0.042 0.000 0.253 482 V C 0.471 176.511 176.094 -0.091 0.000 1.069 482 V CA 2.513 64.785 62.300 -0.046 0.000 1.082 482 V CB -0.130 31.665 31.823 -0.047 0.000 0.680 482 V HN -0.549 7.625 8.190 -0.027 0.000 0.469 483 Q N -3.595 116.166 119.800 -0.064 0.000 2.425 483 Q HA -0.133 4.165 4.340 -0.070 0.000 0.204 483 Q C 0.222 176.183 176.000 -0.065 0.000 0.933 483 Q CA -0.325 55.441 55.803 -0.063 0.000 0.939 483 Q CB -0.121 28.591 28.738 -0.043 0.000 1.044 483 Q HN 0.060 8.270 8.270 -0.052 0.029 0.513 484 I N 1.705 122.238 120.570 -0.062 0.000 2.618 484 I HA -0.226 3.926 4.170 -0.029 0.000 0.284 484 I C -0.781 175.291 176.117 -0.074 0.000 1.146 484 I CA 0.249 61.525 61.300 -0.041 0.000 1.425 484 I CB 0.385 38.388 38.000 0.004 0.000 1.383 484 I HN -0.844 7.288 8.210 -0.058 0.043 0.562 485 A N 6.892 129.679 122.820 -0.055 0.000 2.498 485 A HA -0.066 4.203 4.320 -0.085 0.000 0.239 485 A C -0.018 177.518 177.584 -0.082 0.000 1.068 485 A CA 0.887 52.883 52.037 -0.069 0.000 0.766 485 A CB 0.085 19.058 19.000 -0.045 0.000 1.003 485 A HN 0.276 8.403 8.150 -0.038 0.000 0.497 486 R N 0.632 121.069 120.500 -0.104 0.000 2.540 486 R HA 0.404 4.700 4.340 -0.073 0.000 0.273 486 R C -0.473 175.783 176.300 -0.074 0.000 0.937 486 R CA 0.783 56.825 56.100 -0.097 0.000 1.127 486 R CB 0.941 31.152 30.300 -0.147 0.000 1.745 486 R HN 0.541 8.746 8.270 -0.109 0.000 0.485 487 A N 0.000 122.777 122.820 -0.072 0.000 0.000 487 A HA 0.000 4.328 4.320 0.014 0.000 0.000 487 A CA 0.000 nan 52.037 nan 0.000 0.000 487 A CB 0.000 19.008 19.000 0.014 0.000 0.000 487 A HN 0.000 nan 8.150 nan 0.000 0.000