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 2jti_1_B DATA FIRST_RESID 1 DATA SEQUENCE GSAKKGATLF KARCLQCHTV EKGGPHKVGP NLHGIFGRHS GQAEGYSYTD DATA SEQUENCE ANIKKNVLWD ENNMSEYLTN PKKYIPGTKM AFGGLKKEKD RNDLITYLKK DATA SEQUENCE ACE 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.971 3.960 0.019 0.000 0.244 1 G C 0.000 174.908 174.900 0.014 0.000 0.946 1 G CA 0.000 45.108 45.100 0.014 0.000 0.502 2 S N 1.400 117.111 115.700 0.018 0.000 2.616 2 S HA 0.272 4.750 4.470 0.014 0.000 0.277 2 S C 0.216 174.834 174.600 0.031 0.000 1.234 2 S CA -1.636 56.574 58.200 0.017 0.000 1.028 2 S CB 1.233 64.439 63.200 0.010 0.000 0.988 2 S HN -0.044 8.443 8.310 0.018 -0.166 0.522 3 A N 4.213 127.056 122.820 0.038 0.000 2.220 3 A HA 0.170 4.561 4.320 0.117 0.000 0.211 3 A C 0.942 178.549 177.584 0.039 0.000 1.176 3 A CA 1.003 53.089 52.037 0.081 0.000 0.834 3 A CB 0.320 19.378 19.000 0.097 0.000 0.868 3 A HN 0.619 8.786 8.150 0.028 0.000 0.488 4 K N -0.658 119.744 120.400 0.003 0.000 2.186 4 K HA -0.205 4.091 4.320 -0.039 0.000 0.202 4 K C 1.787 178.348 176.600 -0.064 0.000 1.052 4 K CA 2.723 58.991 56.287 -0.031 0.000 0.965 4 K CB -0.119 32.372 32.500 -0.015 0.000 0.746 4 K HN -0.519 7.737 8.250 0.010 0.000 0.457 5 K N -1.036 119.339 120.400 -0.042 0.000 2.305 5 K HA -0.038 4.253 4.320 -0.048 0.000 0.199 5 K C 1.705 178.265 176.600 -0.067 0.000 1.047 5 K CA 1.912 58.172 56.287 -0.044 0.000 0.976 5 K CB -0.177 32.315 32.500 -0.014 0.000 0.765 5 K HN 0.073 8.311 8.250 -0.020 0.000 0.474 6 G N -3.070 105.686 108.800 -0.074 0.000 2.511 6 G HA2 -0.032 3.921 3.960 -0.012 0.000 0.217 6 G HA3 -0.032 4.125 3.960 0.033 -0.177 0.217 6 G C 0.478 175.125 174.900 -0.422 0.000 1.133 6 G CA 1.061 46.114 45.100 -0.078 0.000 0.792 6 G HN -0.208 8.026 8.290 -0.046 0.028 0.539 7 A N 0.934 123.367 122.820 -0.644 0.000 1.970 7 A HA 0.012 3.001 4.320 -2.219 0.000 0.216 7 A C 1.436 178.772 177.584 -0.414 0.000 1.170 7 A CA 2.732 54.147 52.037 -1.036 0.000 0.645 7 A CB -0.495 18.129 19.000 -0.627 0.000 0.816 7 A HN -0.538 7.245 8.150 -0.379 0.139 0.447 8 T N -2.726 111.696 114.554 -0.219 0.000 3.067 8 T HA -0.170 4.130 4.350 -0.084 0.000 0.257 8 T C 1.051 175.718 174.700 -0.056 0.000 1.105 8 T CA 2.216 64.256 62.100 -0.099 0.000 1.104 8 T CB -0.015 68.814 68.868 -0.066 0.000 0.925 8 T HN -0.527 7.588 8.240 -0.209 0.000 0.498 9 L N -0.604 120.589 121.223 -0.050 0.000 2.179 9 L HA -0.104 4.239 4.340 0.004 0.000 0.208 9 L C 1.207 178.101 176.870 0.039 0.000 1.096 9 L CA 2.637 57.482 54.840 0.007 0.000 0.779 9 L CB 0.386 42.465 42.059 0.034 0.000 0.922 9 L HN -0.700 7.337 8.230 -0.096 0.135 0.443 10 F N -1.121 118.776 119.950 -0.088 0.000 2.335 10 F HA -0.169 4.349 4.527 -0.015 0.000 0.296 10 F C 0.715 176.506 175.800 -0.016 0.000 1.091 10 F CA 2.075 60.066 58.000 -0.016 0.000 1.399 10 F CB 1.200 40.271 39.000 0.118 0.000 1.067 10 F HN -0.665 7.684 8.300 0.083 0.000 0.520 11 K N -1.786 118.682 120.400 0.114 0.000 2.525 11 K HA -0.163 4.207 4.320 0.084 0.000 0.192 11 K C -0.573 176.009 176.600 -0.029 0.000 1.029 11 K CA 1.256 57.575 56.287 0.054 0.000 1.029 11 K CB -0.205 32.328 32.500 0.054 0.000 0.814 11 K HN -0.507 7.797 8.250 0.090 0.000 0.503 12 A N -1.679 121.108 122.820 -0.056 0.000 2.016 12 A HA 0.017 4.315 4.320 -0.037 0.000 0.202 12 A C 1.296 178.837 177.584 -0.072 0.000 1.632 12 A CA 1.083 53.091 52.037 -0.048 0.000 0.891 12 A CB 1.100 20.087 19.000 -0.022 0.000 1.103 12 A HN -0.734 7.186 8.150 -0.058 0.195 0.547 13 R N -1.954 118.490 120.500 -0.095 0.000 2.080 13 R HA -0.066 4.263 4.340 -0.018 0.000 0.222 13 R C 0.188 176.328 176.300 -0.267 0.000 1.107 13 R CA 1.781 57.819 56.100 -0.103 0.000 0.980 13 R CB 0.847 31.122 30.300 -0.042 0.000 0.879 13 R HN -0.014 8.204 8.270 -0.087 0.000 0.439 14 C N -5.419 113.612 119.300 -0.449 0.000 2.621 14 C HA 0.177 4.391 4.460 -0.410 0.000 0.391 14 C C 0.616 175.256 174.990 -0.583 0.000 2.609 14 C CA -1.722 56.928 59.018 -0.614 0.000 1.817 14 C CB 1.944 29.066 27.740 -1.031 0.000 2.368 14 C HN -0.751 7.209 8.230 -0.450 0.000 0.422 15 L N -2.855 118.001 121.223 -0.612 0.000 2.590 15 L HA -0.395 4.069 4.340 -0.016 -0.134 0.437 15 L C 0.363 177.175 176.870 -0.097 0.000 0.699 15 L CA 2.551 57.263 54.840 -0.213 0.000 3.223 15 L CB -0.513 41.479 42.059 -0.111 0.000 0.615 15 L HN 0.476 8.313 8.230 -0.656 0.000 0.771 16 Q N -1.152 118.571 119.800 -0.127 0.000 2.291 16 Q HA -0.251 4.053 4.340 -0.059 0.000 0.205 16 Q C 0.805 176.739 176.000 -0.109 0.000 0.970 16 Q CA 2.651 58.402 55.803 -0.088 0.000 0.876 16 Q CB -0.250 28.442 28.738 -0.077 0.000 0.935 16 Q HN -0.235 7.834 8.270 -0.172 0.098 0.455 17 C N -3.386 115.814 119.300 -0.168 0.000 2.628 17 C HA 0.128 4.458 4.460 -0.217 0.000 0.393 17 C C -0.531 174.226 174.990 -0.387 0.000 1.328 17 C CA 0.420 59.264 59.018 -0.290 0.000 2.079 17 C CB 0.009 27.510 27.740 -0.398 0.000 2.663 17 C HN 0.012 8.110 8.230 -0.168 0.031 0.557 18 H N -0.908 118.104 119.070 -0.097 0.000 2.570 18 H HA 0.694 5.401 4.556 -0.019 -0.163 0.342 18 H C -0.341 175.046 175.328 0.099 0.000 1.245 18 H CA -0.622 55.425 56.048 -0.002 0.000 1.318 18 H CB 2.957 32.747 29.762 0.046 0.000 1.694 18 H HN -0.322 7.900 8.280 -0.097 0.000 0.592 19 T N -2.965 111.770 114.554 0.302 0.000 2.894 19 T HA 0.359 4.887 4.350 0.298 0.000 0.309 19 T C -0.702 174.115 174.700 0.195 0.000 1.208 19 T CA -0.640 61.601 62.100 0.235 0.000 1.016 19 T CB 3.173 72.100 68.868 0.098 0.000 1.192 19 T HN 0.268 8.698 8.240 0.317 0.000 0.491 20 V N -2.802 117.186 119.914 0.123 0.000 3.578 20 V HA 0.359 4.499 4.120 0.033 0.000 0.290 20 V C -0.917 175.181 176.094 0.007 0.000 1.376 20 V CA -1.018 61.288 62.300 0.010 0.000 1.083 20 V CB 0.577 32.300 31.823 -0.167 0.000 0.911 20 V HN 0.251 8.532 8.190 0.152 0.000 0.433 21 E N 1.007 121.198 120.200 -0.014 0.000 2.331 21 E HA -0.008 4.285 4.350 -0.095 0.000 0.272 21 E C -0.702 175.762 176.600 -0.227 0.000 1.036 21 E CA -1.633 54.712 56.400 -0.092 0.000 0.864 21 E CB 0.554 30.218 29.700 -0.060 0.000 1.035 21 E HN -0.425 7.893 8.360 0.020 0.055 0.408 22 K N 4.615 124.781 120.400 -0.389 0.000 2.383 22 K HA -0.253 3.466 4.320 -1.002 0.000 0.286 22 K C 0.669 177.109 176.600 -0.267 0.000 1.051 22 K CA 0.914 56.833 56.287 -0.613 0.000 0.974 22 K CB -0.051 32.100 32.500 -0.581 0.000 0.968 22 K HN 0.164 8.237 8.250 -0.296 0.000 0.475 23 G N 5.111 113.802 108.800 -0.182 0.000 2.341 23 G HA2 -0.283 3.644 3.960 -0.056 0.000 0.278 23 G HA3 -0.283 3.626 3.960 -0.086 0.000 0.278 23 G C -0.405 174.427 174.900 -0.113 0.000 1.111 23 G CA -0.172 44.870 45.100 -0.097 0.000 0.982 23 G HN 0.222 8.403 8.290 -0.182 0.000 0.502 24 G N -0.048 108.676 108.800 -0.128 0.000 2.488 24 G HA2 0.286 4.263 3.960 -0.116 0.000 0.318 24 G HA3 0.286 4.204 3.960 -0.107 -0.022 0.318 24 G C -2.503 172.232 174.900 -0.275 0.000 1.188 24 G CA -1.893 43.121 45.100 -0.143 0.000 0.944 24 G HN -0.214 8.013 8.290 -0.105 0.000 0.495 25 P HA 0.047 4.243 4.420 -0.374 0.000 0.277 25 P C -1.188 175.902 177.300 -0.351 0.000 1.240 25 P CA -0.388 62.533 63.100 -0.298 0.000 0.798 25 P CB 1.088 32.711 31.700 -0.127 0.000 0.979 26 H N 1.494 120.565 119.070 0.003 0.000 2.690 26 H HA 0.213 4.721 4.556 -0.081 0.000 0.289 26 H C -0.419 174.895 175.328 -0.023 0.000 1.089 26 H CA -0.684 55.348 56.048 -0.028 0.000 1.299 26 H CB -0.500 29.283 29.762 0.035 0.000 1.405 26 H HN 0.113 8.245 8.280 -0.247 0.000 0.463 27 K N 6.248 126.660 120.400 0.019 0.000 2.049 27 K HA -0.014 4.319 4.320 0.021 0.000 0.214 27 K C 0.497 177.102 176.600 0.008 0.000 1.026 27 K CA 1.678 57.965 56.287 0.000 0.000 0.954 27 K CB 0.545 33.022 32.500 -0.040 0.000 0.838 27 K HN 0.543 8.777 8.250 -0.026 0.000 0.450 28 V N -4.299 115.575 119.914 -0.067 0.000 3.523 28 V HA 0.157 4.303 4.120 0.043 0.000 0.255 28 V C -0.142 175.859 176.094 -0.155 0.000 1.226 28 V CA -0.232 62.041 62.300 -0.046 0.000 1.092 28 V CB 1.217 32.999 31.823 -0.067 0.000 0.817 28 V HN -0.020 8.098 8.190 -0.121 0.000 0.458 29 G N -1.890 106.659 108.800 -0.419 0.000 2.816 29 G HA2 0.566 3.968 3.960 -0.930 0.000 0.288 29 G HA3 0.566 4.009 3.960 -0.862 0.000 0.288 29 G C -3.624 170.710 174.900 -0.943 0.000 1.334 29 G CA -1.982 42.627 45.100 -0.818 0.000 0.978 29 G HN -0.836 7.241 8.290 -0.354 0.000 0.493 30 P HA 0.106 4.155 4.420 -0.618 0.000 0.279 30 P C -1.306 175.998 177.300 0.006 0.000 1.282 30 P CA -1.531 61.259 63.100 -0.516 0.000 0.788 30 P CB 1.295 32.779 31.700 -0.361 0.000 1.139 31 N N -1.934 116.879 118.700 0.188 0.000 2.498 31 N HA -0.091 4.775 4.740 0.210 0.000 0.287 31 N C 0.470 176.092 175.510 0.188 0.000 1.097 31 N CA 0.126 53.310 53.050 0.223 0.000 0.973 31 N CB 1.614 40.247 38.487 0.243 0.000 1.153 31 N HN 0.144 8.639 8.380 0.192 0.000 0.472 32 L N 0.743 122.067 121.223 0.169 0.000 2.607 32 L HA 0.065 4.395 4.340 -0.017 0.000 0.228 32 L C -1.282 175.612 176.870 0.039 0.000 1.123 32 L CA -1.281 53.584 54.840 0.042 0.000 0.890 32 L CB 0.448 42.500 42.059 -0.012 0.000 1.103 32 L HN -0.304 8.048 8.230 0.204 0.000 0.468 33 H N 0.656 119.737 119.070 0.018 0.000 3.091 33 H HA -0.205 4.338 4.556 -0.021 0.000 0.289 33 H C 0.410 175.753 175.328 0.024 0.000 0.995 33 H CA 2.015 58.067 56.048 0.005 0.000 1.461 33 H CB 0.111 29.880 29.762 0.011 0.000 1.510 33 H HN -0.989 7.556 8.280 0.223 -0.130 0.546 34 G N 6.085 114.661 108.800 -0.373 0.000 2.303 34 G HA2 -0.385 3.449 3.960 -0.209 0.000 0.260 34 G HA3 -0.385 3.477 3.960 -0.163 0.000 0.260 34 G C -1.321 173.541 174.900 -0.062 0.000 1.106 34 G CA 0.584 45.563 45.100 -0.202 0.000 0.900 34 G HN 0.276 8.310 8.290 -0.426 0.000 0.495 35 I N -2.886 117.638 120.570 -0.076 0.000 3.462 35 I HA -0.022 4.107 4.170 -0.069 0.000 0.290 35 I C -0.607 175.404 176.117 -0.178 0.000 1.236 35 I CA -0.805 60.400 61.300 -0.159 0.000 1.418 35 I CB 1.316 39.098 38.000 -0.363 0.000 1.102 35 I HN -0.704 7.468 8.210 -0.063 0.000 0.441 36 F N 0.458 120.389 119.950 -0.032 0.000 2.439 36 F HA 0.153 4.926 4.527 0.067 -0.206 0.356 36 F C 0.581 176.369 175.800 -0.020 0.000 1.161 36 F CA 1.035 59.034 58.000 -0.000 0.000 1.151 36 F CB -1.120 37.856 39.000 -0.040 0.000 1.222 36 F HN -0.162 8.251 8.300 0.188 0.000 0.558 37 G N 3.905 112.755 108.800 0.084 0.000 2.336 37 G HA2 -0.265 3.679 3.960 -0.025 0.000 0.194 37 G HA3 -0.265 3.708 3.960 0.021 0.000 0.194 37 G C -1.174 173.672 174.900 -0.090 0.000 0.999 37 G CA -0.559 44.539 45.100 -0.003 0.000 0.669 37 G HN -0.082 8.242 8.290 0.058 0.000 0.482 38 R N 0.602 121.072 120.500 -0.050 0.000 2.596 38 R HA 0.257 4.559 4.340 -0.064 0.000 0.267 38 R C -0.749 175.469 176.300 -0.137 0.000 1.026 38 R CA -1.154 54.915 56.100 -0.051 0.000 1.087 38 R CB 2.155 32.482 30.300 0.045 0.000 1.132 38 R HN -0.756 7.457 8.270 0.006 0.061 0.531 39 H N -0.950 118.105 119.070 -0.026 0.000 2.508 39 H HA 0.177 4.730 4.556 -0.224 -0.131 0.358 39 H C 0.135 175.426 175.328 -0.062 0.000 1.212 39 H CA -0.041 55.935 56.048 -0.120 0.000 1.356 39 H CB 1.706 31.395 29.762 -0.121 0.000 1.525 39 H HN 0.136 8.483 8.280 0.111 0.000 0.578 40 S N -0.095 115.597 115.700 -0.013 0.000 2.488 40 S HA -0.077 4.654 4.470 0.436 0.000 0.278 40 S C 0.399 174.932 174.600 -0.111 0.000 1.259 40 S CA 1.002 59.273 58.200 0.118 0.000 1.061 40 S CB 0.321 63.555 63.200 0.057 0.000 0.910 40 S HN -0.066 8.159 8.310 -0.142 0.000 0.491 41 G N 4.907 113.476 108.800 -0.385 0.000 2.356 41 G HA2 -0.204 2.307 3.960 -2.415 0.000 0.233 41 G HA3 -0.204 3.364 3.960 -0.654 0.000 0.233 41 G C -0.696 173.915 174.900 -0.482 0.000 1.105 41 G CA 0.642 45.168 45.100 -0.957 0.000 0.861 41 G HN 0.543 8.680 8.290 -0.255 0.000 0.493 42 Q N -3.163 116.480 119.800 -0.261 0.000 2.126 42 Q HA 0.072 4.383 4.340 -0.049 0.000 0.233 42 Q C -0.682 175.360 176.000 0.069 0.000 0.788 42 Q CA -0.496 55.282 55.803 -0.041 0.000 0.968 42 Q CB 1.821 30.578 28.738 0.031 0.000 1.163 42 Q HN 0.361 8.487 8.270 -0.241 0.000 0.471 43 A N 2.313 125.230 122.820 0.162 0.000 2.488 43 A HA -0.080 4.346 4.320 0.177 0.000 0.249 43 A C -0.321 177.399 177.584 0.225 0.000 1.083 43 A CA 0.347 52.526 52.037 0.236 0.000 0.768 43 A CB 0.354 19.540 19.000 0.310 0.000 1.017 43 A HN -0.345 7.882 8.150 0.129 0.000 0.496 44 E N 3.806 124.099 120.200 0.155 0.000 2.277 44 E HA -0.041 4.387 4.350 0.129 0.000 0.274 44 E C 0.509 177.162 176.600 0.089 0.000 1.022 44 E CA -0.135 56.340 56.400 0.125 0.000 0.853 44 E CB 0.619 30.386 29.700 0.111 0.000 1.086 44 E HN 0.037 8.489 8.360 0.154 0.000 0.397 45 G N 2.600 111.439 108.800 0.065 0.000 2.131 45 G HA2 -0.272 3.736 3.960 0.079 0.000 0.223 45 G HA3 -0.272 3.767 3.960 0.131 0.000 0.223 45 G C -1.349 173.502 174.900 -0.082 0.000 0.990 45 G CA -0.280 44.845 45.100 0.042 0.000 0.671 45 G HN 0.475 8.811 8.290 0.076 0.000 0.521 46 Y N -0.342 119.830 120.300 -0.213 0.000 2.513 46 Y HA 0.215 4.624 4.550 -0.234 0.000 0.340 46 Y C -1.885 173.932 175.900 -0.138 0.000 1.055 46 Y CA -0.821 57.118 58.100 -0.268 0.000 1.020 46 Y CB 2.840 41.018 38.460 -0.470 0.000 1.301 46 Y HN -0.551 7.728 8.280 0.057 0.036 0.453 47 S N 6.092 121.261 115.700 -0.884 0.000 2.452 47 S HA 0.133 4.496 4.470 -0.179 0.000 0.284 47 S C -0.642 173.659 174.600 -0.499 0.000 1.171 47 S CA -0.680 57.225 58.200 -0.490 0.000 1.064 47 S CB 0.743 63.697 63.200 -0.410 0.000 0.967 47 S HN 0.123 7.602 8.310 -1.385 0.000 0.484 48 Y N 4.882 125.125 120.300 -0.094 0.000 2.480 48 Y HA 0.098 4.729 4.550 0.136 0.000 0.323 48 Y C 0.287 176.197 175.900 0.017 0.000 1.267 48 Y CA -1.056 57.073 58.100 0.049 0.000 1.336 48 Y CB 1.439 39.960 38.460 0.102 0.000 1.361 48 Y HN 0.060 8.470 8.280 0.217 0.000 0.518 49 T N -4.414 110.287 114.554 0.245 0.000 2.852 49 T HA 0.072 4.474 4.350 0.086 0.000 0.281 49 T C 0.505 175.282 174.700 0.129 0.000 0.993 49 T CA -1.941 60.244 62.100 0.140 0.000 0.933 49 T CB 1.796 70.745 68.868 0.134 0.000 1.187 49 T HN -0.290 8.162 8.240 0.353 0.000 0.559 50 D N -0.158 120.293 120.400 0.086 0.000 2.347 50 D HA -0.028 4.646 4.640 0.057 0.000 0.213 50 D C 0.648 176.986 176.300 0.063 0.000 0.985 50 D CA 2.984 57.020 54.000 0.062 0.000 0.879 50 D CB -0.047 40.777 40.800 0.040 0.000 0.919 50 D HN 0.512 8.927 8.370 0.074 0.000 0.526 51 A N -1.874 120.998 122.820 0.087 0.000 2.147 51 A HA 0.061 4.416 4.320 0.058 0.000 0.211 51 A C 0.783 178.432 177.584 0.107 0.000 1.160 51 A CA 1.433 53.522 52.037 0.085 0.000 0.781 51 A CB 0.091 19.149 19.000 0.097 0.000 0.842 51 A HN 0.282 8.449 8.150 0.102 0.044 0.475 52 N N -1.813 116.974 118.700 0.145 0.000 2.405 52 N HA -0.018 4.820 4.740 0.164 0.000 0.175 52 N C 1.392 176.934 175.510 0.053 0.000 1.051 52 N CA 2.339 55.488 53.050 0.165 0.000 0.899 52 N CB 1.051 39.733 38.487 0.326 0.000 1.000 52 N HN -0.565 7.911 8.380 0.160 0.000 0.451 53 I N -1.449 119.138 120.570 0.028 0.000 3.035 53 I HA -0.030 4.077 4.170 -0.105 0.000 0.271 53 I C 1.474 177.567 176.117 -0.041 0.000 1.190 53 I CA 1.727 63.000 61.300 -0.045 0.000 1.472 53 I CB 0.399 38.382 38.000 -0.029 0.000 1.116 53 I HN -0.667 7.584 8.210 0.069 0.000 0.443 54 K N -0.429 119.962 120.400 -0.015 0.000 2.228 54 K HA -0.160 4.137 4.320 -0.038 0.000 0.202 54 K C 1.172 177.747 176.600 -0.042 0.000 1.051 54 K CA 2.044 58.314 56.287 -0.027 0.000 0.960 54 K CB 0.083 32.577 32.500 -0.011 0.000 0.743 54 K HN -0.307 7.949 8.250 0.010 0.000 0.458 55 K N -2.201 118.178 120.400 -0.035 0.000 2.025 55 K HA -0.172 4.110 4.320 -0.063 0.000 0.207 55 K C 0.364 176.909 176.600 -0.092 0.000 1.049 55 K CA 0.613 56.864 56.287 -0.060 0.000 0.933 55 K CB 0.260 32.735 32.500 -0.042 0.000 0.714 55 K HN -0.278 7.965 8.250 -0.012 0.000 0.438 56 N N -1.617 117.024 118.700 -0.099 0.000 2.584 56 N HA -0.373 4.315 4.740 -0.087 0.000 0.291 56 N C -1.673 173.779 175.510 -0.097 0.000 1.203 56 N CA 1.138 54.127 53.050 -0.101 0.000 0.735 56 N CB -1.225 37.183 38.487 -0.132 0.000 0.936 56 N HN -0.289 8.043 8.380 -0.081 0.000 0.549 57 V N -3.777 115.997 119.914 -0.233 0.000 2.709 57 V HA 0.345 4.369 4.120 -0.160 0.000 0.308 57 V C -1.271 174.474 176.094 -0.582 0.000 1.062 57 V CA -2.138 59.958 62.300 -0.340 0.000 0.901 57 V CB 2.949 34.514 31.823 -0.429 0.000 1.003 57 V HN -0.783 7.211 8.190 -0.327 0.000 0.425 58 L N 4.494 125.465 121.223 -0.420 0.000 2.455 58 L HA -0.019 4.105 4.340 -0.607 -0.148 0.272 58 L C 0.142 176.744 176.870 -0.448 0.000 1.174 58 L CA 0.912 55.463 54.840 -0.482 0.000 0.869 58 L CB 0.827 42.696 42.059 -0.317 0.000 1.130 58 L HN 0.198 8.278 8.230 -0.251 0.000 0.474 59 W N 7.684 128.863 121.300 -0.202 0.000 2.433 59 W HA 0.179 4.947 4.660 -0.193 -0.224 0.331 59 W C -0.881 175.547 176.519 -0.152 0.000 1.110 59 W CA -1.162 56.037 57.345 -0.244 0.000 1.450 59 W CB -0.370 28.835 29.460 -0.426 0.000 1.348 59 W HN -0.273 7.775 8.180 -0.220 0.000 0.415 60 D N 4.585 125.099 120.400 0.191 0.000 2.616 60 D HA 0.219 5.102 4.640 0.404 0.000 0.260 60 D C 0.211 176.740 176.300 0.381 0.000 1.158 60 D CA -0.729 53.440 54.000 0.281 0.000 1.085 60 D CB 2.884 43.768 40.800 0.141 0.000 1.222 60 D HN -0.494 8.162 8.370 0.151 -0.195 0.626 61 E N -3.137 117.247 120.200 0.306 0.000 2.489 61 E HA -0.128 4.454 4.350 0.388 0.000 0.193 61 E C -0.228 176.466 176.600 0.157 0.000 1.057 61 E CA 1.926 58.478 56.400 0.252 0.000 0.866 61 E CB -0.262 29.500 29.700 0.104 0.000 0.916 61 E HN 0.449 8.940 8.360 0.219 0.000 0.500 62 N N -1.315 117.463 118.700 0.130 0.000 2.510 62 N HA -0.035 4.753 4.740 0.080 0.000 0.186 62 N C 0.722 176.281 175.510 0.082 0.000 1.051 62 N CA 1.414 54.517 53.050 0.089 0.000 0.877 62 N CB 1.041 39.568 38.487 0.067 0.000 1.183 62 N HN -0.273 8.128 8.380 0.140 0.063 0.443 63 N N -0.589 118.167 118.700 0.093 0.000 2.415 63 N HA -0.110 4.646 4.740 0.027 0.000 0.176 63 N C 0.701 176.268 175.510 0.095 0.000 1.042 63 N CA 1.742 54.827 53.050 0.059 0.000 0.902 63 N CB 0.057 38.567 38.487 0.039 0.000 0.986 63 N HN -0.226 8.220 8.380 0.109 0.000 0.447 64 M N 0.694 120.414 119.600 0.200 0.000 2.419 64 M HA -0.161 4.547 4.480 0.380 0.000 0.264 64 M C 1.241 177.620 176.300 0.133 0.000 1.082 64 M CA 2.410 57.849 55.300 0.232 0.000 1.119 64 M CB 0.001 32.694 32.600 0.155 0.000 1.398 64 M HN -0.751 7.626 8.290 0.197 0.031 0.453 65 S N -1.396 114.363 115.700 0.098 0.000 2.423 65 S HA -0.319 4.201 4.470 0.083 0.000 0.231 65 S C 1.824 176.440 174.600 0.026 0.000 1.014 65 S CA 2.933 61.175 58.200 0.070 0.000 0.965 65 S CB -0.597 62.643 63.200 0.066 0.000 0.785 65 S HN 0.303 8.648 8.310 0.106 0.028 0.495 66 E N 0.831 121.006 120.200 -0.042 0.000 2.216 66 E HA -0.219 4.111 4.350 -0.033 0.000 0.192 66 E C 1.804 178.308 176.600 -0.160 0.000 0.988 66 E CA 2.438 58.763 56.400 -0.125 0.000 0.834 66 E CB -0.062 29.484 29.700 -0.257 0.000 0.772 66 E HN -0.456 7.854 8.360 -0.047 0.022 0.479 67 Y N 0.526 120.659 120.300 -0.279 0.000 2.314 67 Y HA -0.214 4.290 4.550 -0.077 0.000 0.293 67 Y C 1.051 176.968 175.900 0.028 0.000 1.129 67 Y CA 2.741 60.781 58.100 -0.100 0.000 1.201 67 Y CB 0.170 38.650 38.460 0.034 0.000 0.999 67 Y HN -0.904 7.268 8.280 -0.025 0.093 0.541 68 L N -3.902 117.331 121.223 0.017 0.000 2.109 68 L HA -0.418 3.942 4.340 0.033 0.000 0.207 68 L C 2.204 179.104 176.870 0.050 0.000 1.086 68 L CA 2.576 57.444 54.840 0.046 0.000 0.760 68 L CB -0.532 41.587 42.059 0.100 0.000 0.910 68 L HN -0.581 7.679 8.230 0.082 0.019 0.437 69 T N -0.106 114.454 114.554 0.010 0.000 2.746 69 T HA -0.260 4.310 4.350 -0.006 -0.223 0.267 69 T C -0.070 174.600 174.700 -0.050 0.000 1.039 69 T CA 4.212 66.306 62.100 -0.009 0.000 1.142 69 T CB 0.401 69.273 68.868 0.007 0.000 0.866 69 T HN -0.657 7.589 8.240 0.009 0.000 0.444 70 N N -1.657 117.012 118.700 -0.052 0.000 2.599 70 N HA 0.516 5.202 4.740 -0.091 0.000 0.283 70 N C -2.340 173.115 175.510 -0.093 0.000 1.160 70 N CA -1.381 51.636 53.050 -0.054 0.000 0.869 70 N CB 2.804 41.300 38.487 0.015 0.000 1.448 70 N HN -0.920 7.432 8.380 -0.047 0.000 0.535 71 P HA 0.137 4.010 4.420 -0.911 0.000 0.227 71 P C 0.476 177.790 177.300 0.023 0.000 1.161 71 P CA 1.466 64.326 63.100 -0.401 0.000 0.788 71 P CB 0.744 32.207 31.700 -0.395 0.000 0.822 72 K N -2.983 117.444 120.400 0.044 0.000 2.323 72 K HA -0.027 4.493 4.320 0.130 -0.122 0.197 72 K C 1.441 178.105 176.600 0.106 0.000 1.043 72 K CA 1.968 58.310 56.287 0.092 0.000 0.997 72 K CB 0.092 32.624 32.500 0.054 0.000 0.807 72 K HN 0.110 8.331 8.250 -0.002 0.028 0.497 73 K N -1.497 118.967 120.400 0.106 0.000 2.098 73 K HA -0.199 4.169 4.320 0.080 0.000 0.203 73 K C 1.676 178.377 176.600 0.169 0.000 1.051 73 K CA 2.416 58.770 56.287 0.112 0.000 0.957 73 K CB -0.160 32.398 32.500 0.097 0.000 0.738 73 K HN -0.596 7.704 8.250 0.084 0.000 0.447 74 Y N -2.300 118.071 120.300 0.118 0.000 2.163 74 Y HA -0.243 4.388 4.550 0.134 0.000 0.288 74 Y C -0.896 175.122 175.900 0.195 0.000 1.136 74 Y CA 3.307 61.515 58.100 0.180 0.000 1.147 74 Y CB 1.636 40.277 38.460 0.301 0.000 0.987 74 Y HN -0.731 7.748 8.280 0.332 0.000 0.509 75 I N -3.095 117.690 120.570 0.357 0.000 2.420 75 I HA 0.324 4.566 4.170 0.120 0.000 0.282 75 I C -2.609 173.619 176.117 0.185 0.000 1.019 75 I CA -3.083 58.368 61.300 0.251 0.000 1.130 75 I CB 1.707 39.945 38.000 0.397 0.000 1.262 75 I HN -0.909 7.569 8.210 0.445 0.000 0.454 76 P HA 0.159 4.770 4.420 0.088 -0.138 0.281 76 P C 0.413 177.765 177.300 0.087 0.000 1.286 76 P CA -0.225 62.924 63.100 0.082 0.000 0.772 76 P CB -0.181 31.546 31.700 0.045 0.000 0.862 77 G N 3.775 112.631 108.800 0.093 0.000 2.145 77 G HA2 -0.333 3.673 3.960 0.075 0.000 0.176 77 G HA3 -0.333 3.675 3.960 0.079 0.000 0.176 77 G C -0.915 174.057 174.900 0.120 0.000 1.013 77 G CA -0.394 44.760 45.100 0.089 0.000 0.689 77 G HN 0.397 8.744 8.290 0.095 0.000 0.506 78 T N -2.306 112.338 114.554 0.151 0.000 2.849 78 T HA 0.030 4.504 4.350 0.207 0.000 0.284 78 T C 0.181 174.973 174.700 0.153 0.000 1.004 78 T CA -1.147 61.069 62.100 0.193 0.000 1.021 78 T CB 1.045 70.074 68.868 0.267 0.000 1.013 78 T HN -0.566 7.761 8.240 0.145 0.000 0.527 79 K N 4.182 124.678 120.400 0.160 0.000 2.287 79 K HA 0.085 4.463 4.320 0.097 0.000 0.199 79 K C -0.250 176.419 176.600 0.116 0.000 1.061 79 K CA 0.565 56.923 56.287 0.118 0.000 0.976 79 K CB 0.333 32.897 32.500 0.107 0.000 0.898 79 K HN 0.216 8.582 8.250 0.194 0.000 0.492 80 M N 0.520 120.207 119.600 0.146 0.000 2.251 80 M HA 0.028 4.562 4.480 0.090 0.000 0.346 80 M C -1.063 175.319 176.300 0.138 0.000 1.499 80 M CA 0.115 55.492 55.300 0.129 0.000 1.128 80 M CB -0.181 32.512 32.600 0.155 0.000 1.809 80 M HN -0.355 8.045 8.290 0.183 0.000 0.464 81 A N 5.526 128.415 122.820 0.114 0.000 2.328 81 A HA 0.262 4.645 4.320 0.106 0.000 0.284 81 A C -1.655 176.047 177.584 0.197 0.000 1.160 81 A CA -0.084 52.022 52.037 0.116 0.000 0.818 81 A CB 0.872 19.917 19.000 0.075 0.000 1.087 81 A HN 0.304 8.509 8.150 0.091 0.000 0.504 82 F N 4.887 124.821 119.950 -0.027 0.000 2.623 82 F HA 0.102 4.608 4.527 -0.035 0.000 0.323 82 F C -0.147 175.622 175.800 -0.052 0.000 1.158 82 F CA -0.736 57.238 58.000 -0.044 0.000 1.030 82 F CB 2.262 41.225 39.000 -0.063 0.000 1.280 82 F HN -0.231 8.143 8.300 0.123 0.000 0.474 83 G N 3.055 111.415 108.800 -0.734 0.000 2.586 83 G HA2 -0.214 3.533 3.960 -0.355 0.000 0.218 83 G HA3 -0.214 3.398 3.960 -0.580 0.000 0.218 83 G C -1.060 173.359 174.900 -0.801 0.000 1.216 83 G CA 0.773 45.487 45.100 -0.643 0.000 0.786 83 G HN 0.427 8.410 8.290 -0.512 0.000 0.583 84 G N -2.899 105.051 108.800 -1.418 0.000 2.931 84 G HA2 -0.163 3.629 3.960 -0.526 0.000 0.675 84 G HA3 -0.163 3.733 3.960 -0.389 -0.170 0.675 84 G C -1.690 173.013 174.900 -0.327 0.000 1.339 84 G CA -0.752 43.939 45.100 -0.682 0.000 0.866 84 G HN -0.657 6.205 8.290 -2.380 0.000 0.616 85 L N 2.373 123.585 121.223 -0.018 0.000 2.361 85 L HA 0.027 4.379 4.340 0.019 0.000 0.278 85 L C 0.499 177.368 176.870 -0.001 0.000 1.113 85 L CA 0.130 54.995 54.840 0.041 0.000 0.849 85 L CB 0.073 42.210 42.059 0.130 0.000 1.155 85 L HN -0.114 8.203 8.230 0.145 0.000 0.452 86 K N 2.671 123.061 120.400 -0.017 0.000 2.358 86 K HA 0.031 4.344 4.320 -0.012 0.000 0.200 86 K C -0.342 176.260 176.600 0.002 0.000 1.030 86 K CA -0.597 55.681 56.287 -0.015 0.000 1.097 86 K CB 0.254 32.735 32.500 -0.031 0.000 0.862 86 K HN 0.342 8.579 8.250 -0.022 0.000 0.534 87 K N 0.569 120.977 120.400 0.013 0.000 2.156 87 K HA 0.195 4.523 4.320 0.012 0.000 0.250 87 K C 0.071 176.686 176.600 0.026 0.000 0.955 87 K CA -1.118 55.180 56.287 0.017 0.000 0.855 87 K CB 1.503 34.013 32.500 0.017 0.000 1.101 87 K HN -0.406 7.798 8.250 0.019 0.057 0.434 88 E N 2.758 122.973 120.200 0.024 0.000 2.371 88 E HA -0.200 4.169 4.350 0.032 0.000 0.194 88 E C 1.499 178.117 176.600 0.030 0.000 1.012 88 E CA 2.461 58.878 56.400 0.028 0.000 0.860 88 E CB 0.113 29.827 29.700 0.023 0.000 0.811 88 E HN 0.585 8.957 8.360 0.019 0.000 0.502 89 K N -1.721 118.695 120.400 0.026 0.000 2.305 89 K HA -0.130 4.205 4.320 0.026 0.000 0.199 89 K C 1.405 178.025 176.600 0.033 0.000 1.047 89 K CA 2.685 58.988 56.287 0.026 0.000 0.976 89 K CB -0.041 32.470 32.500 0.019 0.000 0.765 89 K HN -0.039 8.191 8.250 0.023 0.034 0.474 90 D N -1.221 119.203 120.400 0.039 0.000 2.271 90 D HA 0.014 4.683 4.640 0.047 0.000 0.206 90 D C 1.765 178.105 176.300 0.068 0.000 0.967 90 D CA 2.294 56.325 54.000 0.052 0.000 0.867 90 D CB -0.365 40.468 40.800 0.055 0.000 0.960 90 D HN 0.137 8.495 8.370 0.036 0.033 0.509 91 R N -1.093 119.446 120.500 0.064 0.000 2.161 91 R HA -0.068 4.325 4.340 0.089 0.000 0.213 91 R C 1.932 178.275 176.300 0.072 0.000 1.055 91 R CA 2.910 59.054 56.100 0.075 0.000 0.996 91 R CB 0.141 30.481 30.300 0.066 0.000 0.901 91 R HN -0.695 7.607 8.270 0.053 0.000 0.456 92 N N -0.962 117.772 118.700 0.057 0.000 2.376 92 N HA -0.102 4.669 4.740 0.052 0.000 0.177 92 N C 0.922 176.463 175.510 0.052 0.000 1.024 92 N CA 2.508 55.588 53.050 0.049 0.000 0.893 92 N CB -0.073 38.435 38.487 0.035 0.000 0.980 92 N HN -0.508 7.902 8.380 0.050 0.000 0.439 93 D N 0.009 120.442 120.400 0.056 0.000 2.249 93 D HA -0.038 4.632 4.640 0.051 0.000 0.205 93 D C 1.736 178.092 176.300 0.093 0.000 0.962 93 D CA 3.236 57.271 54.000 0.058 0.000 0.860 93 D CB 0.437 41.262 40.800 0.041 0.000 0.955 93 D HN -0.772 7.631 8.370 0.054 0.000 0.505 94 L N -0.544 120.744 121.223 0.109 0.000 2.240 94 L HA -0.092 4.369 4.340 0.200 0.000 0.211 94 L C 0.764 177.735 176.870 0.169 0.000 1.106 94 L CA 2.561 57.500 54.840 0.165 0.000 0.793 94 L CB 0.346 42.500 42.059 0.157 0.000 0.927 94 L HN -0.765 7.522 8.230 0.094 0.000 0.446 95 I N -2.645 118.002 120.570 0.128 0.000 2.617 95 I HA -0.313 3.970 4.170 0.188 0.000 0.256 95 I C 1.876 178.013 176.117 0.035 0.000 1.167 95 I CA 2.147 63.522 61.300 0.124 0.000 1.469 95 I CB -1.240 36.832 38.000 0.120 0.000 1.098 95 I HN -0.652 7.624 8.210 0.109 0.000 0.436 96 T N 1.841 116.417 114.554 0.038 0.000 2.904 96 T HA -0.257 4.052 4.350 -0.068 0.000 0.267 96 T C 1.232 175.940 174.700 0.013 0.000 1.059 96 T CA 4.351 66.448 62.100 -0.005 0.000 1.137 96 T CB -0.098 68.782 68.868 0.020 0.000 0.879 96 T HN -0.581 7.698 8.240 0.066 0.000 0.467 97 Y N 1.855 122.120 120.300 -0.058 0.000 2.475 97 Y HA -0.114 4.384 4.550 -0.086 0.000 0.289 97 Y C 0.650 176.465 175.900 -0.143 0.000 1.121 97 Y CA 2.590 60.637 58.100 -0.088 0.000 1.257 97 Y CB 0.140 38.561 38.460 -0.064 0.000 1.026 97 Y HN -0.762 7.632 8.280 0.190 0.000 0.555 98 L N -3.012 118.117 121.223 -0.157 0.000 2.418 98 L HA -0.162 3.917 4.340 -0.434 0.000 0.218 98 L C 1.675 178.446 176.870 -0.165 0.000 1.125 98 L CA 1.710 56.437 54.840 -0.189 0.000 0.835 98 L CB -0.267 41.850 42.059 0.097 0.000 0.953 98 L HN -0.544 7.571 8.230 0.015 0.124 0.454 99 K N -2.380 117.848 120.400 -0.287 0.000 2.262 99 K HA -0.097 3.878 4.320 -0.575 0.000 0.200 99 K C 0.714 177.136 176.600 -0.296 0.000 1.049 99 K CA 1.668 57.691 56.287 -0.440 0.000 0.979 99 K CB 0.020 32.215 32.500 -0.507 0.000 0.773 99 K HN -0.683 7.282 8.250 -0.232 0.146 0.474 100 K N -3.647 116.591 120.400 -0.271 0.000 2.242 100 K HA 0.019 4.234 4.320 -0.175 0.000 0.200 100 K C 1.251 177.698 176.600 -0.256 0.000 1.050 100 K CA 1.174 57.331 56.287 -0.218 0.000 0.981 100 K CB 0.646 33.050 32.500 -0.161 0.000 0.795 100 K HN -0.787 7.290 8.250 -0.288 0.000 0.477 101 A N -2.430 120.138 122.820 -0.420 0.000 1.935 101 A HA -0.058 4.089 4.320 -0.289 0.000 0.214 101 A C 0.376 177.832 177.584 -0.213 0.000 1.178 101 A CA 1.490 53.281 52.037 -0.410 0.000 0.640 101 A CB 0.917 19.428 19.000 -0.815 0.000 0.825 101 A HN -0.538 7.291 8.150 -0.536 0.000 0.447 102 C N -0.646 118.524 119.300 -0.218 0.000 2.136 102 C HA 0.146 4.572 4.460 -0.056 0.000 0.381 102 C C -1.295 173.569 174.990 -0.210 0.000 1.039 102 C CA -0.097 58.828 59.018 -0.155 0.000 1.491 102 C CB -1.752 25.926 27.740 -0.103 0.000 1.663 102 C HN -0.549 7.513 8.230 -0.280 0.000 0.470 103 E N 0.000 120.081 120.200 -0.198 0.000 2.725 103 E HA 0.000 4.259 4.350 -0.152 0.000 0.291 103 E CA 0.000 56.306 56.400 -0.157 0.000 0.976 103 E CB 0.000 29.654 29.700 -0.077 0.000 0.812 103 E HN 0.000 8.311 8.360 -0.081 0.000 0.440