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 1k85_1_A DATA FIRST_RESID 557 DATA SEQUENCE HMAPTAPTNL ASTAQTTSSI TLSWTASTDN VGVTGYDVYN GTALATTVTG DATA SEQUENCE TTATISGLAA DTSYTFTVKA KDAAGNVSAA SNAVSVKT 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 557 H HA 0.000 4.562 4.556 0.011 0.000 0.296 557 H C 0.000 175.333 175.328 0.009 0.000 0.993 557 H CA 0.000 56.053 56.048 0.009 0.000 1.023 557 H CB 0.000 29.768 29.762 0.010 0.000 1.292 558 M N 1.381 120.951 119.600 -0.050 0.000 2.463 558 M HA 0.141 4.584 4.480 -0.061 0.000 0.201 558 M C -0.929 175.312 176.300 -0.098 0.000 1.799 558 M CA -0.225 55.038 55.300 -0.062 0.000 1.094 558 M CB 0.513 33.104 32.600 -0.015 0.000 1.408 558 M HN -0.215 8.056 8.290 -0.031 0.000 0.581 559 A N 3.084 125.862 122.820 -0.070 0.000 2.531 559 A HA -0.003 4.288 4.320 -0.048 0.000 0.236 559 A C -1.219 176.310 177.584 -0.092 0.000 1.062 559 A CA -0.941 51.060 52.037 -0.059 0.000 0.760 559 A CB -0.667 18.318 19.000 -0.025 0.000 0.995 559 A HN -0.200 7.924 8.150 -0.042 0.000 0.501 560 P HA 0.045 4.414 4.420 -0.084 0.000 0.286 560 P C -1.178 176.115 177.300 -0.012 0.000 1.293 560 P CA -0.892 62.178 63.100 -0.050 0.000 0.770 560 P CB 1.000 32.684 31.700 -0.027 0.000 1.206 561 T N -4.511 110.058 114.554 0.026 0.000 2.918 561 T HA 0.032 4.406 4.350 0.041 0.000 0.283 561 T C -0.411 174.344 174.700 0.092 0.000 1.001 561 T CA -1.104 61.029 62.100 0.056 0.000 1.041 561 T CB 0.941 69.850 68.868 0.068 0.000 1.028 561 T HN 0.064 8.323 8.240 0.031 0.000 0.511 562 A N 2.558 125.425 122.820 0.078 0.000 2.362 562 A HA 0.149 4.528 4.320 0.098 0.000 0.276 562 A C -1.529 176.107 177.584 0.087 0.000 1.153 562 A CA -1.817 50.268 52.037 0.080 0.000 0.813 562 A CB -0.885 18.143 19.000 0.047 0.000 1.081 562 A HN 0.154 8.342 8.150 0.063 0.000 0.507 563 P HA -0.056 4.462 4.420 0.164 0.000 0.263 563 P C -1.267 176.058 177.300 0.041 0.000 1.175 563 P CA 0.602 63.745 63.100 0.071 0.000 0.761 563 P CB 0.485 32.085 31.700 -0.166 0.000 0.794 564 T N 0.087 114.694 114.554 0.089 0.000 2.916 564 T HA 0.201 4.577 4.350 0.043 0.000 0.292 564 T C -0.900 173.854 174.700 0.091 0.000 1.064 564 T CA -2.531 59.610 62.100 0.068 0.000 1.011 564 T CB 2.932 71.836 68.868 0.060 0.000 1.152 564 T HN -0.233 8.086 8.240 0.131 0.000 0.510 565 N N -0.202 118.540 118.700 0.069 0.000 2.727 565 N HA -0.373 4.401 4.740 0.058 0.000 0.251 565 N C -1.030 174.545 175.510 0.107 0.000 1.040 565 N CA 0.773 53.867 53.050 0.073 0.000 0.712 565 N CB -0.079 38.447 38.487 0.064 0.000 0.912 565 N HN 0.467 8.878 8.380 0.052 0.000 0.545 566 L N -1.466 119.820 121.223 0.105 0.000 2.476 566 L HA 0.037 4.638 4.340 0.250 -0.111 0.264 566 L C -1.045 175.901 176.870 0.127 0.000 1.224 566 L CA 0.602 55.529 54.840 0.146 0.000 0.821 566 L CB 0.909 43.013 42.059 0.075 0.000 1.101 566 L HN -0.258 8.014 8.230 0.071 0.000 0.488 567 A N 2.482 125.394 122.820 0.154 0.000 2.536 567 A HA 0.357 4.736 4.320 0.098 0.000 0.293 567 A C -3.032 174.628 177.584 0.126 0.000 1.119 567 A CA -0.401 51.704 52.037 0.115 0.000 0.654 567 A CB 3.345 22.395 19.000 0.083 0.000 1.291 567 A HN 0.226 8.505 8.150 0.216 0.000 0.439 568 S N -1.597 114.161 115.700 0.097 0.000 2.672 568 S HA 0.728 5.382 4.470 0.100 -0.124 0.291 568 S C -0.194 174.444 174.600 0.062 0.000 1.145 568 S CA -1.043 57.213 58.200 0.094 0.000 1.013 568 S CB 2.284 65.554 63.200 0.117 0.000 1.017 568 S HN 0.069 8.428 8.310 0.081 0.000 0.487 569 T N 3.157 117.738 114.554 0.045 0.000 3.523 569 T HA 0.034 4.400 4.350 0.027 0.000 0.216 569 T C -0.128 174.588 174.700 0.026 0.000 0.922 569 T CA -0.631 61.485 62.100 0.026 0.000 1.558 569 T CB 0.312 69.184 68.868 0.007 0.000 1.424 569 T HN 0.099 8.367 8.240 0.046 0.000 0.452 570 A N 2.650 125.481 122.820 0.017 0.000 2.328 570 A HA 0.178 4.509 4.320 0.018 0.000 0.284 570 A C -1.999 175.600 177.584 0.025 0.000 1.160 570 A CA -0.154 51.893 52.037 0.016 0.000 0.818 570 A CB 0.696 19.699 19.000 0.004 0.000 1.087 570 A HN 0.001 8.156 8.150 0.010 0.000 0.504 571 Q N 4.501 124.321 119.800 0.033 0.000 2.334 571 Q HA 0.324 4.815 4.340 0.038 -0.129 0.249 571 Q C -1.037 174.989 176.000 0.043 0.000 0.909 571 Q CA -0.258 55.572 55.803 0.046 0.000 0.823 571 Q CB 2.679 31.462 28.738 0.074 0.000 1.353 571 Q HN 0.325 8.613 8.270 0.030 0.000 0.433 572 T N 2.658 117.233 114.554 0.035 0.000 2.990 572 T HA 0.347 4.716 4.350 0.032 0.000 0.296 572 T C 0.066 174.793 174.700 0.045 0.000 1.189 572 T CA -1.965 60.155 62.100 0.033 0.000 0.938 572 T CB 1.513 70.394 68.868 0.020 0.000 1.994 572 T HN 0.699 8.956 8.240 0.028 0.000 0.584 573 T N -4.927 109.650 114.554 0.039 0.000 3.244 573 T HA 0.171 4.559 4.350 0.065 0.000 0.254 573 T C 0.105 174.832 174.700 0.045 0.000 1.024 573 T CA -0.568 61.562 62.100 0.049 0.000 0.920 573 T CB -0.320 68.573 68.868 0.041 0.000 1.042 573 T HN 0.208 8.466 8.240 0.030 0.000 0.572 574 S N -1.536 114.183 115.700 0.031 0.000 3.299 574 S HA 0.181 4.830 4.470 0.015 -0.170 0.213 574 S C -0.829 173.766 174.600 -0.008 0.000 0.997 574 S CA -0.081 58.126 58.200 0.012 0.000 1.189 574 S CB 1.280 64.485 63.200 0.009 0.000 1.106 574 S HN -0.634 7.597 8.310 0.030 0.096 0.403 575 S N 4.150 119.847 115.700 -0.006 0.000 2.451 575 S HA 0.763 5.439 4.470 -0.042 -0.231 0.301 575 S C -1.592 172.998 174.600 -0.016 0.000 1.116 575 S CA -0.773 57.413 58.200 -0.023 0.000 1.093 575 S CB 2.695 65.882 63.200 -0.021 0.000 1.017 575 S HN -0.245 8.067 8.310 0.004 0.000 0.482 576 I N 3.255 123.799 120.570 -0.043 0.000 2.740 576 I HA 0.495 4.771 4.170 0.004 -0.103 0.303 576 I C -2.288 173.794 176.117 -0.058 0.000 1.044 576 I CA -2.091 59.191 61.300 -0.030 0.000 1.064 576 I CB 4.250 42.246 38.000 -0.006 0.000 1.249 576 I HN 0.111 8.274 8.210 -0.079 0.000 0.433 577 T N 7.858 122.399 114.554 -0.022 0.000 2.809 577 T HA 0.887 5.503 4.350 -0.030 -0.284 0.284 577 T C -1.357 173.356 174.700 0.021 0.000 0.992 577 T CA -1.435 60.657 62.100 -0.015 0.000 0.957 577 T CB 1.050 69.910 68.868 -0.012 0.000 0.942 577 T HN 0.559 8.802 8.240 0.004 0.000 0.439 578 L N 7.298 128.558 121.223 0.061 0.000 2.331 578 L HA 0.504 5.041 4.340 0.137 -0.115 0.275 578 L C -1.647 175.351 176.870 0.212 0.000 1.022 578 L CA -1.600 53.346 54.840 0.176 0.000 0.812 578 L CB 3.491 45.682 42.059 0.219 0.000 1.257 578 L HN 0.150 8.410 8.230 0.051 0.000 0.435 579 S N 0.317 116.152 115.700 0.225 0.000 2.541 579 S HA 0.800 5.240 4.470 -0.346 -0.177 0.280 579 S C -1.823 172.907 174.600 0.216 0.000 1.112 579 S CA -0.975 57.226 58.200 0.002 0.000 0.925 579 S CB 2.813 65.969 63.200 -0.074 0.000 1.067 579 S HN 0.059 8.516 8.310 0.245 0.000 0.479 580 W N -1.005 120.230 121.300 -0.109 0.000 3.005 580 W HA 0.510 5.272 4.660 -0.073 -0.145 0.343 580 W C -1.687 174.757 176.519 -0.125 0.000 1.243 580 W CA -1.171 56.105 57.345 -0.114 0.000 1.186 580 W CB 1.531 30.901 29.460 -0.150 0.000 1.453 580 W HN -0.226 7.490 8.180 -0.773 0.000 0.575 581 T N 3.407 118.036 114.554 0.126 0.000 2.814 581 T HA 0.037 4.355 4.350 -0.053 0.000 0.297 581 T C -0.135 174.618 174.700 0.088 0.000 0.956 581 T CA 0.883 63.006 62.100 0.039 0.000 1.123 581 T CB 0.236 69.145 68.868 0.070 0.000 0.902 581 T HN -0.093 8.286 8.240 0.232 0.000 0.528 582 A N 6.950 129.772 122.820 0.003 0.000 2.448 582 A HA -0.084 4.330 4.320 0.157 0.000 0.239 582 A C 0.154 177.858 177.584 0.199 0.000 1.080 582 A CA 0.069 52.181 52.037 0.126 0.000 0.779 582 A CB 0.454 19.517 19.000 0.104 0.000 1.026 582 A HN 0.375 8.492 8.150 -0.055 0.000 0.499 583 S N 1.095 116.984 115.700 0.314 0.000 2.562 583 S HA -0.076 4.509 4.470 0.190 0.000 0.281 583 S C 1.043 175.721 174.600 0.130 0.000 1.333 583 S CA 0.684 59.014 58.200 0.217 0.000 1.052 583 S CB 0.499 63.834 63.200 0.225 0.000 0.884 583 S HN -0.180 8.439 8.310 0.515 0.000 0.506 584 T N 3.710 118.321 114.554 0.095 0.000 2.977 584 T HA -0.132 4.257 4.350 0.065 0.000 0.271 584 T C -0.333 174.399 174.700 0.054 0.000 1.105 584 T CA 2.280 64.421 62.100 0.069 0.000 1.116 584 T CB 0.079 68.986 68.868 0.064 0.000 0.878 584 T HN 0.425 8.723 8.240 0.097 0.000 0.509 585 D N 0.878 121.306 120.400 0.046 0.000 2.248 585 D HA 0.223 4.874 4.640 0.019 0.000 0.246 585 D C -1.237 175.071 176.300 0.014 0.000 1.027 585 D CA -0.241 53.768 54.000 0.016 0.000 0.853 585 D CB 2.618 43.401 40.800 -0.028 0.000 1.243 585 D HN -0.346 8.004 8.370 0.059 0.055 0.462 586 N N 0.005 118.706 118.700 0.003 0.000 2.577 586 N HA 0.047 4.776 4.740 -0.018 0.000 0.285 586 N C -0.114 175.388 175.510 -0.014 0.000 1.658 586 N CA 0.404 53.450 53.050 -0.006 0.000 0.865 586 N CB 0.092 38.584 38.487 0.009 0.000 1.419 586 N HN 0.297 8.678 8.380 0.002 0.000 0.495 587 V N -2.039 117.863 119.914 -0.020 0.000 3.235 587 V HA 0.148 4.262 4.120 -0.011 0.000 0.259 587 V C 0.803 176.882 176.094 -0.024 0.000 1.133 587 V CA 0.943 63.232 62.300 -0.018 0.000 1.128 587 V CB -0.084 31.730 31.823 -0.016 0.000 0.757 587 V HN 0.014 8.188 8.190 -0.027 0.000 0.469 588 G N -2.313 106.466 108.800 -0.035 0.000 3.941 588 G HA2 0.074 4.015 3.960 -0.032 0.000 0.222 588 G HA3 0.074 4.012 3.960 -0.037 0.000 0.222 588 G C -1.274 173.594 174.900 -0.053 0.000 1.118 588 G CA 0.148 45.225 45.100 -0.038 0.000 0.880 588 G HN -0.328 7.899 8.290 -0.040 0.039 0.546 589 V N 2.139 122.013 119.914 -0.065 0.000 2.872 589 V HA -0.003 4.213 4.120 -0.109 -0.161 0.307 589 V C 0.559 176.587 176.094 -0.111 0.000 1.072 589 V CA 1.223 63.460 62.300 -0.105 0.000 1.148 589 V CB 0.395 32.141 31.823 -0.128 0.000 0.954 589 V HN -0.393 7.764 8.190 -0.055 0.000 0.490 590 T N 2.194 116.661 114.554 -0.145 0.000 3.174 590 T HA 0.172 4.470 4.350 -0.087 0.000 0.252 590 T C -0.285 174.320 174.700 -0.158 0.000 0.984 590 T CA -0.623 61.407 62.100 -0.117 0.000 1.113 590 T CB 1.660 70.480 68.868 -0.080 0.000 1.088 590 T HN 0.010 8.144 8.240 -0.176 0.000 0.442 591 G N -0.916 107.745 108.800 -0.232 0.000 2.749 591 G HA2 0.458 4.273 3.960 -0.241 0.000 0.300 591 G HA3 0.458 4.485 3.960 -0.087 -0.120 0.300 591 G C -3.213 171.442 174.900 -0.408 0.000 1.352 591 G CA -0.094 44.861 45.100 -0.243 0.000 0.789 591 G HN -0.625 7.531 8.290 -0.224 0.000 0.509 592 Y N -3.958 116.402 120.300 0.101 0.000 2.686 592 Y HA 0.645 5.346 4.550 0.037 -0.129 0.330 592 Y C -1.113 174.768 175.900 -0.032 0.000 1.082 592 Y CA -1.330 56.812 58.100 0.069 0.000 1.158 592 Y CB 4.268 42.850 38.460 0.203 0.000 1.333 592 Y HN -0.006 8.290 8.280 0.225 0.119 0.519 593 D N -1.474 118.952 120.400 0.045 0.000 2.964 593 D HA 0.329 4.898 4.640 -0.118 0.000 0.234 593 D C -1.551 174.581 176.300 -0.280 0.000 1.223 593 D CA -0.192 53.715 54.000 -0.154 0.000 0.889 593 D CB 4.019 44.670 40.800 -0.249 0.000 1.609 593 D HN 0.014 8.344 8.370 0.081 0.088 0.523 594 V N 2.705 122.444 119.914 -0.291 0.000 2.407 594 V HA 0.392 4.628 4.120 -0.239 -0.259 0.278 594 V C -1.040 174.913 176.094 -0.234 0.000 1.037 594 V CA -1.002 61.147 62.300 -0.252 0.000 0.900 594 V CB 1.198 32.882 31.823 -0.232 0.000 0.983 594 V HN -0.043 8.004 8.190 -0.238 0.000 0.459 595 Y N 6.925 127.234 120.300 0.015 0.000 2.326 595 Y HA 0.067 4.754 4.550 0.054 -0.104 0.337 595 Y C -1.235 174.773 175.900 0.181 0.000 1.023 595 Y CA -0.130 58.010 58.100 0.066 0.000 1.143 595 Y CB 1.875 40.352 38.460 0.027 0.000 1.183 595 Y HN -0.201 8.052 8.280 0.135 0.108 0.485 596 N N 3.272 122.175 118.700 0.338 0.000 2.955 596 N HA 0.276 5.404 4.740 0.360 -0.172 0.242 596 N C 0.244 175.850 175.510 0.160 0.000 1.123 596 N CA -1.707 51.528 53.050 0.308 0.000 0.949 596 N CB 0.621 39.315 38.487 0.345 0.000 1.214 596 N HN -0.158 8.391 8.380 0.282 0.000 0.504 597 G N 6.953 115.810 108.800 0.095 0.000 4.794 597 G HA2 -0.350 3.610 3.960 0.001 0.000 0.275 597 G HA3 -0.350 3.637 3.960 0.046 0.000 0.275 597 G C -0.256 174.667 174.900 0.038 0.000 1.648 597 G CA 0.808 45.934 45.100 0.042 0.000 1.154 597 G HN 0.090 8.437 8.290 0.096 0.000 0.680 598 T N -0.913 113.675 114.554 0.057 0.000 3.328 598 T HA 0.040 4.366 4.350 -0.041 0.000 0.305 598 T C -1.452 173.291 174.700 0.072 0.000 0.939 598 T CA -0.904 61.206 62.100 0.017 0.000 0.950 598 T CB 1.443 70.308 68.868 -0.005 0.000 1.182 598 T HN -0.133 8.156 8.240 0.081 0.000 0.545 599 A N 2.121 125.045 122.820 0.174 0.000 2.498 599 A HA 0.316 4.770 4.320 0.223 0.000 0.298 599 A C -1.977 175.797 177.584 0.317 0.000 1.075 599 A CA -1.024 51.146 52.037 0.221 0.000 0.714 599 A CB 2.393 21.468 19.000 0.124 0.000 1.299 599 A HN -0.743 7.514 8.150 0.179 0.000 0.407 600 L N 1.382 122.749 121.223 0.240 0.000 2.490 600 L HA -0.253 3.878 4.340 -0.348 0.000 0.274 600 L C -0.850 175.999 176.870 -0.035 0.000 1.201 600 L CA 1.258 56.063 54.840 -0.058 0.000 0.869 600 L CB -0.221 41.767 42.059 -0.118 0.000 1.123 600 L HN 0.422 8.796 8.230 0.240 0.000 0.484 601 A N 7.283 130.047 122.820 -0.093 0.000 2.713 601 A HA 0.219 4.537 4.320 -0.003 0.000 0.212 601 A C -0.632 176.901 177.584 -0.085 0.000 2.263 601 A CA 0.220 52.234 52.037 -0.039 0.000 1.645 601 A CB 0.622 19.636 19.000 0.023 0.000 1.159 601 A HN 0.795 8.819 8.150 -0.210 0.000 0.394 602 T N 0.177 114.663 114.554 -0.113 0.000 2.810 602 T HA 0.120 4.423 4.350 -0.079 0.000 0.277 602 T C -1.505 173.134 174.700 -0.103 0.000 0.973 602 T CA -0.832 61.206 62.100 -0.103 0.000 0.949 602 T CB 0.615 69.413 68.868 -0.116 0.000 1.075 602 T HN -0.026 8.136 8.240 -0.130 0.000 0.537 603 T N 2.918 117.436 114.554 -0.059 0.000 2.933 603 T HA 0.467 4.789 4.350 -0.045 0.000 0.305 603 T C -1.005 173.709 174.700 0.024 0.000 1.092 603 T CA -1.155 60.927 62.100 -0.031 0.000 1.008 603 T CB 2.256 71.102 68.868 -0.038 0.000 1.102 603 T HN 0.186 8.398 8.240 -0.048 0.000 0.469 604 V N 0.307 120.274 119.914 0.088 0.000 3.165 604 V HA 0.543 4.714 4.120 0.086 0.000 0.309 604 V C -0.840 175.352 176.094 0.164 0.000 1.267 604 V CA -2.851 59.535 62.300 0.143 0.000 1.067 604 V CB 2.431 34.403 31.823 0.248 0.000 1.082 604 V HN 0.242 8.489 8.190 0.095 0.000 0.451 605 T N -3.447 111.201 114.554 0.158 0.000 3.186 605 T HA 0.227 4.634 4.350 0.095 0.000 0.292 605 T C 0.310 175.098 174.700 0.146 0.000 0.915 605 T CA -0.344 61.825 62.100 0.114 0.000 0.902 605 T CB 0.698 69.586 68.868 0.033 0.000 1.192 605 T HN 0.401 8.724 8.240 0.138 0.000 0.563 606 G N 2.193 111.091 108.800 0.163 0.000 3.310 606 G HA2 0.340 4.343 3.960 0.072 0.000 0.176 606 G HA3 0.340 4.299 3.960 -0.001 0.000 0.176 606 G C -1.396 173.502 174.900 -0.003 0.000 1.307 606 G CA -0.525 44.617 45.100 0.070 0.000 0.935 606 G HN -0.137 8.258 8.290 0.174 0.000 0.628 607 T N -2.436 111.958 114.554 -0.268 0.000 3.040 607 T HA 0.137 3.940 4.350 -0.912 0.000 0.266 607 T C -1.324 172.742 174.700 -1.057 0.000 1.005 607 T CA -0.157 61.528 62.100 -0.692 0.000 0.906 607 T CB 1.046 69.633 68.868 -0.469 0.000 1.082 607 T HN -0.163 7.955 8.240 -0.204 0.000 0.531 608 T N -0.617 113.559 114.554 -0.631 0.000 2.773 608 T HA 0.930 5.129 4.350 -0.601 -0.210 0.278 608 T C -1.877 172.818 174.700 -0.009 0.000 1.011 608 T CA -2.727 59.125 62.100 -0.413 0.000 1.014 608 T CB 2.962 71.714 68.868 -0.192 0.000 1.293 608 T HN -0.725 7.247 8.240 -0.353 0.056 0.554 609 A N -2.510 120.387 122.820 0.128 0.000 2.574 609 A HA 0.411 4.813 4.320 0.137 0.000 0.297 609 A C -2.559 175.029 177.584 0.005 0.000 1.062 609 A CA 0.049 52.177 52.037 0.151 0.000 0.686 609 A CB 2.913 22.062 19.000 0.248 0.000 1.285 609 A HN -0.281 7.904 8.150 0.060 0.000 0.403 610 T N 2.659 117.189 114.554 -0.041 0.000 2.840 610 T HA 0.906 5.456 4.350 -0.087 -0.253 0.287 610 T C -0.812 173.810 174.700 -0.129 0.000 0.991 610 T CA -1.110 60.942 62.100 -0.079 0.000 0.964 610 T CB 1.643 70.481 68.868 -0.048 0.000 0.954 610 T HN 0.264 8.489 8.240 -0.024 0.000 0.438 611 I N 9.048 129.507 120.570 -0.186 0.000 2.410 611 I HA 0.235 4.303 4.170 -0.170 0.000 0.286 611 I C -1.118 174.919 176.117 -0.133 0.000 1.009 611 I CA -0.714 60.459 61.300 -0.212 0.000 1.111 611 I CB 2.259 40.001 38.000 -0.431 0.000 1.262 611 I HN 0.043 8.144 8.210 -0.182 0.000 0.443 612 S N 7.579 123.225 115.700 -0.091 0.000 2.758 612 S HA 0.313 4.927 4.470 -0.057 -0.177 0.292 612 S C 0.608 175.173 174.600 -0.058 0.000 1.131 612 S CA -1.537 56.626 58.200 -0.061 0.000 0.997 612 S CB 0.932 64.107 63.200 -0.041 0.000 1.111 612 S HN 0.329 8.587 8.310 -0.087 0.000 0.552 613 G N 0.548 109.324 108.800 -0.039 0.000 2.415 613 G HA2 -0.331 3.623 3.960 -0.011 0.000 0.283 613 G HA3 -0.331 3.616 3.960 -0.023 0.000 0.283 613 G C -1.808 173.057 174.900 -0.058 0.000 1.014 613 G CA 0.408 45.491 45.100 -0.029 0.000 1.323 613 G HN 0.201 8.474 8.290 -0.029 0.000 0.502 614 L N 0.322 121.515 121.223 -0.050 0.000 2.439 614 L HA 0.094 4.339 4.340 -0.158 0.000 0.270 614 L C -0.678 176.246 176.870 0.090 0.000 0.972 614 L CA -0.904 53.883 54.840 -0.089 0.000 0.836 614 L CB 2.204 44.136 42.059 -0.213 0.000 1.255 614 L HN -0.497 7.721 8.230 -0.020 0.000 0.404 615 A N 3.548 126.500 122.820 0.220 0.000 2.425 615 A HA 0.192 4.585 4.320 0.121 0.000 0.249 615 A C -1.136 176.576 177.584 0.213 0.000 1.084 615 A CA -0.299 51.853 52.037 0.191 0.000 0.781 615 A CB 1.248 20.349 19.000 0.169 0.000 1.019 615 A HN -0.159 8.176 8.150 0.308 0.000 0.490 616 A N 0.185 123.079 122.820 0.123 0.000 2.346 616 A HA -0.180 4.126 4.320 0.125 0.089 0.252 616 A C -0.366 177.256 177.584 0.064 0.000 1.089 616 A CA 0.123 52.218 52.037 0.098 0.000 0.797 616 A CB 0.215 19.253 19.000 0.064 0.000 1.047 616 A HN -0.033 8.173 8.150 0.093 0.000 0.494 617 D N -0.143 120.283 120.400 0.044 0.000 2.723 617 D HA -0.374 4.268 4.640 0.005 0.000 0.236 617 D C -1.240 175.038 176.300 -0.037 0.000 1.138 617 D CA 1.541 55.544 54.000 0.006 0.000 0.676 617 D CB -0.652 40.150 40.800 0.003 0.000 1.069 617 D HN 0.006 8.297 8.370 0.056 0.112 0.430 618 T N -2.675 111.838 114.554 -0.068 0.000 2.900 618 T HA 0.278 4.503 4.350 -0.209 0.000 0.303 618 T C -1.606 172.862 174.700 -0.386 0.000 1.142 618 T CA -1.399 60.552 62.100 -0.249 0.000 1.007 618 T CB 3.357 72.014 68.868 -0.352 0.000 1.156 618 T HN -0.815 7.422 8.240 -0.005 0.000 0.490 619 S N 2.147 117.568 115.700 -0.465 0.000 2.513 619 S HA 0.147 4.473 4.470 -0.239 0.000 0.276 619 S C -0.802 173.416 174.600 -0.638 0.000 1.254 619 S CA 0.135 58.103 58.200 -0.388 0.000 1.053 619 S CB 0.681 63.739 63.200 -0.237 0.000 0.958 619 S HN 0.185 8.246 8.310 -0.415 0.000 0.491 620 Y N 5.914 126.096 120.300 -0.197 0.000 2.354 620 Y HA 0.258 4.598 4.550 -0.349 0.000 0.330 620 Y C -1.248 174.305 175.900 -0.579 0.000 1.011 620 Y CA -0.893 56.960 58.100 -0.411 0.000 1.099 620 Y CB 3.782 41.957 38.460 -0.474 0.000 1.179 620 Y HN 0.065 8.265 8.280 -0.134 0.000 0.442 621 T N 1.394 115.716 114.554 -0.388 0.000 2.749 621 T HA 0.459 4.880 4.350 -0.230 -0.208 0.287 621 T C -1.222 173.251 174.700 -0.378 0.000 0.970 621 T CA -1.509 60.409 62.100 -0.303 0.000 0.980 621 T CB 1.154 69.945 68.868 -0.128 0.000 0.924 621 T HN 0.140 8.214 8.240 -0.277 0.000 0.456 622 F N 4.611 124.598 119.950 0.061 0.000 2.575 622 F HA 1.105 5.898 4.527 0.050 -0.236 0.330 622 F C -0.121 175.682 175.800 0.006 0.000 1.056 622 F CA -2.299 55.722 58.000 0.035 0.000 0.964 622 F CB 4.388 43.399 39.000 0.018 0.000 1.258 622 F HN -0.225 8.068 8.300 -0.011 0.000 0.484 623 T N -3.752 110.930 114.554 0.214 0.000 2.711 623 T HA 0.435 4.790 4.350 0.009 0.000 0.302 623 T C -1.967 172.675 174.700 -0.097 0.000 1.373 623 T CA -1.233 60.900 62.100 0.054 0.000 1.000 623 T CB 3.112 72.035 68.868 0.091 0.000 1.483 623 T HN -0.016 8.386 8.240 0.271 0.000 0.499 624 V N -5.390 114.402 119.914 -0.204 0.000 2.925 624 V HA 0.863 4.986 4.120 -0.372 -0.226 0.311 624 V C -1.343 174.666 176.094 -0.141 0.000 1.104 624 V CA -2.320 59.735 62.300 -0.408 0.000 0.954 624 V CB 3.638 34.776 31.823 -1.141 0.000 1.022 624 V HN -0.221 7.886 8.190 -0.140 0.000 0.427 625 K N 1.876 122.254 120.400 -0.036 0.000 2.565 625 K HA 0.568 5.088 4.320 0.096 -0.142 0.249 625 K C -1.519 175.179 176.600 0.163 0.000 0.958 625 K CA -1.399 54.954 56.287 0.110 0.000 0.806 625 K CB 4.659 37.309 32.500 0.251 0.000 1.194 625 K HN 0.418 8.517 8.250 -0.100 0.091 0.434 626 A N 6.395 129.340 122.820 0.207 0.000 2.363 626 A HA 0.182 4.536 4.320 0.056 0.000 0.270 626 A C -1.570 176.014 177.584 0.000 0.000 1.121 626 A CA -0.680 51.430 52.037 0.122 0.000 0.800 626 A CB 1.300 20.404 19.000 0.173 0.000 1.052 626 A HN 0.485 8.743 8.150 0.180 0.000 0.493 627 K N 0.526 120.871 120.400 -0.091 0.000 2.350 627 K HA 0.835 5.261 4.320 -0.027 -0.122 0.241 627 K C -1.344 175.203 176.600 -0.087 0.000 0.994 627 K CA -2.653 53.597 56.287 -0.062 0.000 0.839 627 K CB 3.498 35.968 32.500 -0.048 0.000 1.244 627 K HN -0.103 8.030 8.250 -0.195 0.000 0.443 628 D N -0.866 119.500 120.400 -0.057 0.000 2.419 628 D HA 0.238 4.835 4.640 -0.072 0.000 0.234 628 D C -0.107 176.167 176.300 -0.043 0.000 1.014 628 D CA -1.677 52.289 54.000 -0.056 0.000 0.919 628 D CB 3.390 44.162 40.800 -0.046 0.000 1.366 628 D HN 0.057 8.404 8.370 -0.039 0.000 0.490 629 A N 1.547 124.342 122.820 -0.041 0.000 3.117 629 A HA 0.066 4.368 4.320 -0.030 0.000 0.255 629 A C -1.438 176.133 177.584 -0.023 0.000 1.583 629 A CA 0.426 52.444 52.037 -0.031 0.000 1.234 629 A CB -1.773 17.208 19.000 -0.031 0.000 1.076 629 A HN 0.235 8.358 8.150 -0.046 0.000 0.653 630 A N -1.595 121.212 122.820 -0.020 0.000 2.654 630 A HA 0.115 4.428 4.320 -0.012 0.000 0.203 630 A C -0.328 177.250 177.584 -0.011 0.000 1.306 630 A CA 0.159 52.188 52.037 -0.014 0.000 1.041 630 A CB 0.878 19.869 19.000 -0.015 0.000 1.217 630 A HN -0.257 7.879 8.150 -0.022 0.000 0.510 631 G N -0.725 108.068 108.800 -0.011 0.000 2.270 631 G HA2 -0.363 3.595 3.960 -0.004 0.000 0.224 631 G HA3 -0.363 3.595 3.960 -0.003 0.000 0.224 631 G C -1.695 173.202 174.900 -0.004 0.000 1.079 631 G CA -0.115 44.981 45.100 -0.006 0.000 0.807 631 G HN -0.380 7.917 8.290 -0.015 -0.016 0.492 632 N N -0.759 117.935 118.700 -0.009 0.000 2.461 632 N HA 0.290 5.029 4.740 -0.002 0.000 0.284 632 N C -2.304 173.202 175.510 -0.006 0.000 1.049 632 N CA -0.087 52.958 53.050 -0.008 0.000 0.889 632 N CB 3.170 41.647 38.487 -0.017 0.000 1.365 632 N HN -0.407 8.068 8.380 -0.014 -0.104 0.499 633 V N 3.406 123.324 119.914 0.007 0.000 2.715 633 V HA 0.503 4.767 4.120 0.013 -0.136 0.310 633 V C -1.264 174.845 176.094 0.025 0.000 1.054 633 V CA -2.417 59.895 62.300 0.020 0.000 0.928 633 V CB 3.126 34.974 31.823 0.041 0.000 1.007 633 V HN 0.141 8.336 8.190 0.009 0.000 0.437 634 S N 8.817 124.540 115.700 0.038 0.000 2.623 634 S HA 0.214 4.701 4.470 0.028 0.000 0.278 634 S C -1.083 173.543 174.600 0.043 0.000 1.148 634 S CA -0.755 57.469 58.200 0.040 0.000 1.028 634 S CB 2.184 65.418 63.200 0.057 0.000 1.145 634 S HN 0.495 8.832 8.310 0.045 0.000 0.523 635 A N -1.585 121.256 122.820 0.036 0.000 2.239 635 A HA 0.290 4.615 4.320 0.008 0.000 0.303 635 A C -1.268 176.329 177.584 0.022 0.000 1.114 635 A CA -0.739 51.309 52.037 0.018 0.000 0.871 635 A CB 1.449 20.456 19.000 0.010 0.000 1.201 635 A HN 0.197 8.371 8.150 0.039 0.000 0.506 636 A N -2.456 120.360 122.820 -0.007 0.000 2.316 636 A HA 0.606 5.122 4.320 0.027 -0.180 0.284 636 A C 0.226 177.801 177.584 -0.015 0.000 1.115 636 A CA -0.905 51.127 52.037 -0.009 0.000 0.812 636 A CB 1.217 20.179 19.000 -0.062 0.000 1.064 636 A HN -0.011 8.123 8.150 -0.026 0.000 0.489 637 S N 3.206 118.888 115.700 -0.030 0.000 2.632 637 S HA -0.083 4.435 4.470 -0.017 -0.058 0.267 637 S C 0.117 174.707 174.600 -0.016 0.000 1.193 637 S CA -0.541 57.638 58.200 -0.035 0.000 1.003 637 S CB 1.746 64.892 63.200 -0.090 0.000 1.073 637 S HN -0.069 8.218 8.310 -0.038 0.000 0.553 638 N N -0.413 118.285 118.700 -0.003 0.000 2.479 638 N HA -0.141 4.601 4.740 0.003 0.000 0.257 638 N C -0.743 174.776 175.510 0.015 0.000 1.232 638 N CA 1.013 54.068 53.050 0.008 0.000 0.920 638 N CB 0.944 39.441 38.487 0.018 0.000 1.105 638 N HN 0.199 8.578 8.380 -0.000 0.000 0.444 639 A N 1.560 124.387 122.820 0.013 0.000 2.404 639 A HA 0.167 4.700 4.320 0.032 -0.195 0.273 639 A C 0.423 178.024 177.584 0.029 0.000 1.144 639 A CA -0.714 51.334 52.037 0.018 0.000 0.806 639 A CB 0.758 19.757 19.000 -0.002 0.000 1.080 639 A HN 0.152 8.305 8.150 0.005 0.000 0.509 640 V N 0.179 120.127 119.914 0.057 0.000 2.318 640 V HA 0.349 4.502 4.120 0.055 0.000 0.271 640 V C -1.072 175.047 176.094 0.042 0.000 1.030 640 V CA -1.133 61.210 62.300 0.072 0.000 0.844 640 V CB 0.278 32.181 31.823 0.133 0.000 1.015 640 V HN 0.138 8.375 8.190 0.079 0.000 0.460 641 S N 7.446 123.155 115.700 0.015 0.000 2.494 641 S HA 0.059 4.632 4.470 -0.052 -0.135 0.312 641 S C 0.051 174.661 174.600 0.016 0.000 1.121 641 S CA -0.178 58.014 58.200 -0.014 0.000 1.068 641 S CB -0.504 62.682 63.200 -0.023 0.000 1.141 641 S HN 0.400 8.722 8.310 0.020 0.000 0.527 642 V N 3.874 123.810 119.914 0.036 0.000 2.483 642 V HA 0.368 4.533 4.120 0.074 0.000 0.295 642 V C -1.494 174.651 176.094 0.085 0.000 1.035 642 V CA -1.820 60.534 62.300 0.090 0.000 0.896 642 V CB 1.414 33.345 31.823 0.180 0.000 0.986 642 V HN 0.240 8.430 8.190 0.001 0.000 0.447 643 K N 4.590 125.033 120.400 0.071 0.000 2.281 643 K HA 0.700 5.222 4.320 0.036 -0.181 0.272 643 K C 0.270 176.930 176.600 0.101 0.000 1.048 643 K CA -1.389 54.932 56.287 0.057 0.000 0.898 643 K CB 0.676 33.186 32.500 0.018 0.000 1.128 643 K HN 0.225 8.514 8.250 0.065 0.000 0.460 644 T N 0.000 114.650 114.554 0.160 0.000 3.816 644 T HA 0.000 4.435 4.350 0.142 0.000 0.228 644 T CA 0.000 62.200 62.100 0.167 0.000 1.349 644 T CB 0.000 69.027 68.868 0.265 0.000 0.612 644 T HN 0.000 8.354 8.240 0.190 0.000 0.658