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 1hk6_1_A DATA FIRST_RESID 3 DATA SEQUENCE HMRQPPLVTG ISPNEGIPWT KVTIRGENLG TGPTDLIGLT ICGHNCLLTA DATA SEQUENCE EWMSASKIVC RVGQAKNDKG DIIVTTKSGG KGTSTVSFKL LKPEK 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 3 H HA 0.000 4.559 4.556 0.004 0.000 0.296 3 H C 0.000 175.331 175.328 0.004 0.000 0.993 3 H CA 0.000 56.050 56.048 0.004 0.000 1.023 3 H CB 0.000 29.764 29.762 0.003 0.000 1.292 4 M N 2.777 122.396 119.600 0.032 0.000 2.260 4 M HA -0.002 4.391 4.480 -0.145 0.000 0.348 4 M C 0.002 176.303 176.300 0.002 0.000 1.342 4 M CA -0.179 55.090 55.300 -0.052 0.000 1.040 4 M CB 0.060 32.635 32.600 -0.043 0.000 1.810 4 M HN -0.255 8.074 8.290 0.065 0.000 0.453 5 R N 4.012 124.506 120.500 -0.009 0.000 2.458 5 R HA -0.118 4.240 4.340 0.031 0.000 0.303 5 R C -0.177 176.129 176.300 0.010 0.000 1.013 5 R CA 0.028 56.136 56.100 0.013 0.000 1.026 5 R CB -0.189 30.116 30.300 0.008 0.000 0.948 5 R HN 0.143 8.389 8.270 -0.040 0.000 0.417 6 Q N 4.139 123.950 119.800 0.019 0.000 2.327 6 Q HA 0.205 4.552 4.340 0.011 0.000 0.254 6 Q C -1.459 174.549 176.000 0.015 0.000 0.952 6 Q CA -2.176 53.636 55.803 0.015 0.000 0.884 6 Q CB -0.130 28.619 28.738 0.018 0.000 1.224 6 Q HN -0.019 8.266 8.270 0.025 0.000 0.422 7 P HA 0.155 4.583 4.420 0.013 0.000 0.266 7 P C -2.114 175.195 177.300 0.015 0.000 1.195 7 P CA -1.450 61.657 63.100 0.012 0.000 0.768 7 P CB -0.302 31.403 31.700 0.008 0.000 0.838 8 P HA -0.100 4.618 4.420 0.021 -0.285 0.258 8 P C -1.885 175.422 177.300 0.012 0.000 1.187 8 P CA 0.471 63.583 63.100 0.019 0.000 0.767 8 P CB 0.304 32.019 31.700 0.024 0.000 0.770 9 L N 6.713 127.942 121.223 0.010 0.000 2.289 9 L HA 0.492 4.982 4.340 0.007 -0.146 0.285 9 L C -1.589 175.283 176.870 0.002 0.000 1.049 9 L CA -1.052 53.791 54.840 0.006 0.000 0.804 9 L CB 2.599 44.662 42.059 0.006 0.000 1.195 9 L HN 0.177 8.414 8.230 0.011 0.000 0.428 10 V N 7.131 127.046 119.914 0.002 0.000 2.555 10 V HA 0.393 4.622 4.120 -0.007 -0.113 0.302 10 V C -1.397 174.699 176.094 0.002 0.000 1.038 10 V CA -0.594 61.705 62.300 -0.001 0.000 0.887 10 V CB 2.306 34.128 31.823 -0.001 0.000 0.991 10 V HN 0.614 8.807 8.190 0.005 0.000 0.434 11 T N 6.537 121.090 114.554 -0.001 0.000 4.667 11 T HA 0.195 4.550 4.350 0.008 0.000 0.229 11 T C -1.664 173.036 174.700 -0.000 0.000 0.931 11 T CA 0.049 62.151 62.100 0.003 0.000 1.277 11 T CB -0.364 68.506 68.868 0.003 0.000 0.815 11 T HN 0.270 8.506 8.240 -0.007 0.000 0.534 12 G N 0.860 109.658 108.800 -0.003 0.000 2.733 12 G HA2 0.326 4.277 3.960 -0.015 0.000 0.297 12 G HA3 0.326 4.286 3.960 -0.001 0.000 0.297 12 G C -3.454 171.437 174.900 -0.015 0.000 1.452 12 G CA 0.689 45.784 45.100 -0.008 0.000 0.940 12 G HN -0.414 7.874 8.290 -0.004 0.000 0.547 13 I N 1.336 121.899 120.570 -0.011 0.000 2.731 13 I HA 0.501 4.818 4.170 -0.052 -0.179 0.289 13 I C -1.417 174.689 176.117 -0.018 0.000 1.399 13 I CA -1.178 60.106 61.300 -0.026 0.000 1.048 13 I CB 3.208 41.204 38.000 -0.007 0.000 1.345 13 I HN 0.007 8.215 8.210 -0.003 0.000 0.425 14 S N 8.742 124.419 115.700 -0.039 0.000 2.344 14 S HA 0.011 4.472 4.470 -0.015 0.000 0.217 14 S C -0.811 173.789 174.600 -0.000 0.000 1.033 14 S CA 2.593 60.779 58.200 -0.024 0.000 1.017 14 S CB -0.975 62.203 63.200 -0.037 0.000 0.941 14 S HN 0.719 8.991 8.310 -0.063 0.000 0.430 15 P HA 0.261 4.720 4.420 0.064 0.000 0.318 15 P C -2.180 175.208 177.300 0.146 0.000 1.309 15 P CA -0.201 62.938 63.100 0.065 0.000 0.736 15 P CB 0.763 32.496 31.700 0.054 0.000 1.440 16 N N -4.367 114.495 118.700 0.270 0.000 2.174 16 N HA -0.024 4.945 4.740 0.381 0.000 0.225 16 N C -2.042 173.577 175.510 0.181 0.000 1.409 16 N CA 0.315 53.527 53.050 0.269 0.000 0.934 16 N CB 1.049 39.610 38.487 0.123 0.000 1.228 16 N HN 0.222 8.779 8.380 0.294 0.000 0.552 17 E N -3.587 116.793 120.200 0.300 0.000 3.127 17 E HA 0.236 4.526 4.350 -0.386 -0.172 0.338 17 E C -2.364 174.334 176.600 0.164 0.000 1.049 17 E CA -0.480 55.911 56.400 -0.015 0.000 0.864 17 E CB 1.728 31.417 29.700 -0.017 0.000 1.247 17 E HN -0.730 7.997 8.360 0.611 0.000 0.452 18 G N 0.927 109.760 108.800 0.054 0.000 2.376 18 G HA2 0.128 4.335 3.960 0.412 0.000 0.302 18 G HA3 0.128 4.171 3.960 0.138 0.000 0.302 18 G C -1.168 173.871 174.900 0.232 0.000 1.586 18 G CA 0.357 45.606 45.100 0.249 0.000 0.907 18 G HN -0.250 7.843 8.290 -0.328 0.000 0.655 19 I N -2.214 118.469 120.570 0.189 0.000 3.094 19 I HA 0.232 4.704 4.170 0.125 -0.226 0.291 19 I C -0.879 175.399 176.117 0.268 0.000 1.250 19 I CA -1.323 60.092 61.300 0.192 0.000 1.401 19 I CB -0.771 37.349 38.000 0.201 0.000 1.343 19 I HN -0.009 8.298 8.210 0.163 0.000 0.599 20 P HA -0.222 4.318 4.420 0.159 -0.025 0.216 20 P C -0.596 176.722 177.300 0.029 0.000 1.153 20 P CA 2.732 65.887 63.100 0.092 0.000 0.858 20 P CB -0.001 31.654 31.700 -0.076 0.000 0.789 21 W N -8.477 112.866 121.300 0.070 0.000 2.721 21 W HA -0.058 4.628 4.660 0.044 0.000 0.245 21 W C -0.350 176.193 176.519 0.039 0.000 1.276 21 W CA 0.056 57.429 57.345 0.047 0.000 1.342 21 W CB -0.925 28.556 29.460 0.034 0.000 1.135 21 W HN -0.313 8.127 8.180 0.453 0.012 0.654 22 T N 2.271 116.964 114.554 0.233 0.000 2.888 22 T HA -0.146 4.292 4.350 0.146 0.000 0.301 22 T C -0.679 174.031 174.700 0.016 0.000 1.001 22 T CA 1.432 63.617 62.100 0.141 0.000 1.147 22 T CB 0.468 69.451 68.868 0.191 0.000 0.931 22 T HN -0.380 7.803 8.240 0.258 0.212 0.541 23 K N 6.891 127.295 120.400 0.005 0.000 2.350 23 K HA -0.131 4.160 4.320 -0.050 0.000 0.279 23 K C -0.746 175.773 176.600 -0.136 0.000 1.027 23 K CA 0.325 56.583 56.287 -0.049 0.000 0.969 23 K CB 0.243 32.734 32.500 -0.015 0.000 0.954 23 K HN 0.208 8.482 8.250 0.040 0.000 0.474 24 V N 3.691 123.498 119.914 -0.179 0.000 2.711 24 V HA 0.329 4.321 4.120 -0.213 0.000 0.304 24 V C -1.131 174.865 176.094 -0.164 0.000 1.097 24 V CA -1.952 60.203 62.300 -0.241 0.000 0.906 24 V CB 2.757 34.302 31.823 -0.463 0.000 1.015 24 V HN -0.098 8.006 8.190 -0.143 0.000 0.427 25 T N 8.276 122.753 114.554 -0.129 0.000 2.749 25 T HA 0.078 4.369 4.350 -0.099 0.000 0.295 25 T C -0.304 174.336 174.700 -0.099 0.000 0.936 25 T CA 0.399 62.438 62.100 -0.101 0.000 1.060 25 T CB -0.003 68.816 68.868 -0.081 0.000 0.904 25 T HN 0.251 8.416 8.240 -0.125 0.000 0.500 26 I N 7.779 128.292 120.570 -0.096 0.000 2.529 26 I HA -0.088 4.036 4.170 -0.077 0.000 0.284 26 I C -0.923 175.149 176.117 -0.075 0.000 1.082 26 I CA 0.717 61.969 61.300 -0.081 0.000 1.406 26 I CB 0.526 38.482 38.000 -0.074 0.000 1.405 26 I HN -0.200 7.951 8.210 -0.098 0.000 0.548 27 R N 4.275 124.740 120.500 -0.057 0.000 2.574 27 R HA 0.492 4.907 4.340 -0.064 -0.113 0.288 27 R C -1.053 175.226 176.300 -0.036 0.000 1.004 27 R CA -1.954 54.115 56.100 -0.051 0.000 0.895 27 R CB 3.401 33.675 30.300 -0.043 0.000 1.191 27 R HN -0.285 7.955 8.270 -0.049 0.000 0.444 28 G N 2.181 110.960 108.800 -0.035 0.000 2.565 28 G HA2 0.417 4.522 3.960 -0.017 0.000 0.142 28 G HA3 0.417 4.368 3.960 -0.016 0.000 0.142 28 G C -2.213 172.676 174.900 -0.018 0.000 1.181 28 G CA 1.002 46.090 45.100 -0.021 0.000 1.066 28 G HN 0.405 8.668 8.290 -0.045 0.000 0.530 29 E N 0.536 120.731 120.200 -0.008 0.000 2.321 29 E HA 0.297 4.645 4.350 -0.005 0.000 0.281 29 E C -1.098 175.509 176.600 0.011 0.000 0.910 29 E CA -1.493 54.907 56.400 -0.000 0.000 0.770 29 E CB 3.848 33.550 29.700 0.003 0.000 1.225 29 E HN 0.329 8.686 8.360 -0.005 0.000 0.417 30 N N 0.286 118.999 118.700 0.021 0.000 2.758 30 N HA -0.377 4.393 4.740 0.051 0.000 0.248 30 N C -0.692 174.847 175.510 0.048 0.000 1.076 30 N CA 1.499 54.573 53.050 0.039 0.000 0.696 30 N CB -1.334 37.173 38.487 0.033 0.000 0.979 30 N HN 0.361 8.751 8.380 0.018 0.000 0.550 31 L N -0.247 121.004 121.223 0.047 0.000 2.821 31 L HA -0.115 4.255 4.340 0.051 0.000 0.239 31 L C -0.383 176.571 176.870 0.139 0.000 1.391 31 L CA -0.832 54.044 54.840 0.059 0.000 1.231 31 L CB -2.470 39.599 42.059 0.015 0.000 1.598 31 L HN -0.836 7.310 8.230 0.030 0.102 0.428 32 G N -0.359 108.527 108.800 0.144 0.000 3.129 32 G HA2 -0.287 3.795 3.960 0.203 0.000 0.686 32 G HA3 -0.287 3.744 3.960 0.119 0.000 0.686 32 G C 0.229 175.329 174.900 0.332 0.000 0.989 32 G CA -0.188 45.026 45.100 0.191 0.000 0.810 32 G HN -0.434 7.814 8.290 0.100 0.102 0.539 33 T N 1.707 116.386 114.554 0.209 0.000 3.327 33 T HA 0.074 4.699 4.350 0.457 0.000 0.241 33 T C -0.412 174.299 174.700 0.020 0.000 0.907 33 T CA -1.537 60.711 62.100 0.247 0.000 0.931 33 T CB -1.076 67.871 68.868 0.133 0.000 1.112 33 T HN 0.186 8.496 8.240 0.117 0.000 0.589 34 G N 0.925 109.571 108.800 -0.256 0.000 2.443 34 G HA2 0.054 3.692 3.960 -0.537 0.000 0.303 34 G HA3 0.054 3.126 3.960 -1.479 0.000 0.303 34 G C -2.693 171.490 174.900 -1.196 0.000 1.613 34 G CA -0.508 44.024 45.100 -0.947 0.000 0.879 34 G HN -0.979 7.292 8.290 0.124 0.094 0.632 35 P HA -0.120 4.052 4.420 -0.414 0.000 0.215 35 P C 0.724 177.861 177.300 -0.272 0.000 1.153 35 P CA 1.899 64.630 63.100 -0.615 0.000 0.853 35 P CB 0.096 31.589 31.700 -0.344 0.000 0.788 36 T N -5.470 108.923 114.554 -0.269 0.000 2.788 36 T HA -0.268 4.018 4.350 -0.108 0.000 0.268 36 T C 0.490 175.123 174.700 -0.112 0.000 1.044 36 T CA 2.708 64.718 62.100 -0.150 0.000 1.139 36 T CB -0.804 67.982 68.868 -0.137 0.000 0.867 36 T HN -0.306 7.723 8.240 -0.352 0.000 0.454 37 D N 0.371 120.688 120.400 -0.137 0.000 2.149 37 D HA -0.176 4.430 4.640 -0.056 0.000 0.198 37 D C 1.296 177.584 176.300 -0.020 0.000 0.990 37 D CA 1.891 55.850 54.000 -0.069 0.000 0.839 37 D CB -0.520 40.245 40.800 -0.058 0.000 0.948 37 D HN 0.074 8.216 8.370 -0.217 0.097 0.460 38 L N -0.245 120.978 121.223 -0.000 0.000 2.511 38 L HA -0.096 4.455 4.340 0.056 -0.177 0.239 38 L C 0.813 177.695 176.870 0.019 0.000 1.400 38 L CA -0.507 54.364 54.840 0.051 0.000 1.226 38 L CB -1.401 40.742 42.059 0.140 0.000 1.475 38 L HN -0.803 7.291 8.230 -0.044 0.109 0.428 39 I N -4.069 116.501 120.570 0.000 0.000 2.252 39 I HA -0.058 4.105 4.170 -0.013 0.000 0.245 39 I C 0.205 176.319 176.117 -0.006 0.000 1.102 39 I CA 1.021 62.316 61.300 -0.008 0.000 1.385 39 I CB 0.173 38.164 38.000 -0.015 0.000 1.064 39 I HN -0.224 7.916 8.210 -0.001 0.070 0.414 40 G N -1.222 107.576 108.800 -0.002 0.000 2.415 40 G HA2 0.158 4.113 3.960 -0.008 0.000 0.327 40 G HA3 0.158 4.109 3.960 -0.015 0.000 0.327 40 G C -2.365 172.533 174.900 -0.003 0.000 1.182 40 G CA -1.278 43.817 45.100 -0.007 0.000 0.924 40 G HN -0.617 7.674 8.290 0.003 0.000 0.470 41 L N 4.630 125.843 121.223 -0.015 0.000 2.505 41 L HA 0.376 4.712 4.340 -0.007 0.000 0.266 41 L C -2.223 174.625 176.870 -0.037 0.000 0.954 41 L CA -0.355 54.475 54.840 -0.016 0.000 0.852 41 L CB 3.457 45.510 42.059 -0.010 0.000 1.282 41 L HN 0.254 8.469 8.230 -0.026 0.000 0.403 42 T N 3.648 118.185 114.554 -0.028 0.000 3.041 42 T HA 0.482 4.908 4.350 -0.060 -0.112 0.321 42 T C -2.117 172.577 174.700 -0.010 0.000 1.184 42 T CA -0.826 61.253 62.100 -0.034 0.000 1.050 42 T CB 2.680 71.530 68.868 -0.030 0.000 1.159 42 T HN 0.016 8.247 8.240 -0.016 0.000 0.469 43 I N 2.376 122.948 120.570 0.003 0.000 2.466 43 I HA 0.273 4.458 4.170 0.025 0.000 0.289 43 I C -0.314 175.838 176.117 0.059 0.000 1.026 43 I CA -0.877 60.440 61.300 0.028 0.000 1.078 43 I CB 3.415 41.427 38.000 0.020 0.000 1.249 43 I HN 0.548 8.755 8.210 -0.005 0.000 0.429 44 C N 4.573 123.906 119.300 0.056 0.000 4.365 44 C HA -0.498 3.989 4.460 0.045 0.000 0.299 44 C C 0.863 175.889 174.990 0.060 0.000 1.409 44 C CA 1.589 60.641 59.018 0.056 0.000 2.007 44 C CB -1.735 26.040 27.740 0.058 0.000 1.264 44 C HN 0.835 9.095 8.230 0.049 0.000 0.777 45 G N -2.474 106.355 108.800 0.049 0.000 2.377 45 G HA2 -0.570 3.533 3.960 0.045 0.000 0.250 45 G HA3 -0.570 3.405 3.960 0.026 0.000 0.250 45 G C -0.675 174.263 174.900 0.064 0.000 1.039 45 G CA 0.732 45.859 45.100 0.045 0.000 0.625 45 G HN 0.439 8.737 8.290 0.038 0.015 0.526 46 H N 3.174 122.230 119.070 -0.024 0.000 2.683 46 H HA 0.004 4.542 4.556 -0.031 0.000 0.339 46 H C -1.471 173.832 175.328 -0.042 0.000 1.081 46 H CA -0.772 55.254 56.048 -0.037 0.000 1.432 46 H CB 1.059 30.787 29.762 -0.056 0.000 1.462 46 H HN -0.472 7.766 8.280 0.159 0.138 0.557 47 N N 3.898 122.272 118.700 -0.543 0.000 2.513 47 N HA -0.193 4.421 4.740 -0.210 0.000 0.268 47 N C -0.831 174.430 175.510 -0.415 0.000 1.180 47 N CA 1.195 54.017 53.050 -0.380 0.000 0.948 47 N CB 0.773 39.085 38.487 -0.292 0.000 1.083 47 N HN 0.326 8.311 8.380 -0.658 0.000 0.455 48 C N 3.939 123.120 119.300 -0.199 0.000 3.327 48 C HA 0.188 4.555 4.460 -0.153 0.000 0.281 48 C C -0.799 174.145 174.990 -0.078 0.000 2.479 48 C CA -0.746 58.191 59.018 -0.134 0.000 1.427 48 C CB 1.287 28.971 27.740 -0.094 0.000 2.734 48 C HN 0.134 8.277 8.230 -0.145 0.000 0.491 49 L N 2.769 123.950 121.223 -0.070 0.000 2.072 49 L HA -0.252 4.074 4.340 -0.023 0.000 0.205 49 L C -0.258 176.600 176.870 -0.020 0.000 1.079 49 L CA 2.931 57.750 54.840 -0.035 0.000 0.752 49 L CB 0.014 42.054 42.059 -0.032 0.000 0.906 49 L HN 0.075 8.249 8.230 -0.093 0.000 0.436 50 L N -4.705 116.502 121.223 -0.026 0.000 2.043 50 L HA -0.280 4.059 4.340 -0.002 0.000 0.212 50 L C 1.235 178.107 176.870 0.003 0.000 1.075 50 L CA 2.595 57.430 54.840 -0.008 0.000 0.752 50 L CB -0.940 41.114 42.059 -0.007 0.000 0.891 50 L HN -0.285 7.919 8.230 -0.043 0.000 0.432 51 T N -4.241 110.308 114.554 -0.007 0.000 2.937 51 T HA -0.194 4.167 4.350 0.018 0.000 0.260 51 T C 1.082 175.784 174.700 0.003 0.000 1.051 51 T CA -0.277 61.824 62.100 0.002 0.000 1.141 51 T CB -0.335 68.525 68.868 -0.014 0.000 0.879 51 T HN -0.599 7.616 8.240 -0.025 0.009 0.459 52 A N 3.304 126.122 122.820 -0.004 0.000 2.546 52 A HA -0.119 4.416 4.320 -0.005 -0.219 0.243 52 A C -1.291 176.313 177.584 0.034 0.000 1.063 52 A CA 0.561 52.601 52.037 0.006 0.000 0.757 52 A CB 0.489 19.492 19.000 0.004 0.000 0.991 52 A HN -0.574 7.488 8.150 -0.015 0.079 0.503 53 E N 4.404 124.627 120.200 0.038 0.000 2.234 53 E HA 0.307 4.718 4.350 0.101 0.000 0.266 53 E C -1.038 175.624 176.600 0.103 0.000 0.877 53 E CA -2.071 54.375 56.400 0.076 0.000 0.758 53 E CB 3.644 33.374 29.700 0.051 0.000 1.170 53 E HN 0.335 8.703 8.360 0.014 0.000 0.415 54 W N 7.660 128.952 121.300 -0.013 0.000 2.170 54 W HA -0.147 4.505 4.660 -0.014 0.000 0.336 54 W C -0.868 175.645 176.519 -0.010 0.000 1.283 54 W CA 1.680 59.017 57.345 -0.012 0.000 1.224 54 W CB 0.676 30.130 29.460 -0.011 0.000 1.132 54 W HN 0.553 8.918 8.180 0.310 0.000 0.571 55 M N 4.017 123.071 119.600 -0.909 0.000 2.102 55 M HA 0.142 4.397 4.480 -0.376 0.000 0.199 55 M C -0.703 174.730 176.300 -1.445 0.000 1.558 55 M CA -0.259 54.568 55.300 -0.787 0.000 0.982 55 M CB 1.045 33.389 32.600 -0.428 0.000 1.521 55 M HN 0.422 7.828 8.290 -1.474 0.000 0.571 56 S N -1.649 113.115 115.700 -1.561 0.000 2.724 56 S HA 0.180 3.930 4.470 -1.199 0.000 0.278 56 S C -0.748 173.517 174.600 -0.558 0.000 1.190 56 S CA -0.042 57.547 58.200 -1.019 0.000 0.860 56 S CB 1.983 64.925 63.200 -0.430 0.000 1.206 56 S HN -0.712 6.803 8.310 -1.324 0.000 0.507 57 A N 1.670 124.413 122.820 -0.127 0.000 2.728 57 A HA 0.230 4.796 4.320 0.103 -0.184 0.258 57 A C -0.191 177.365 177.584 -0.047 0.000 1.454 57 A CA 0.157 52.204 52.037 0.017 0.000 1.146 57 A CB -1.685 17.367 19.000 0.087 0.000 0.985 57 A HN 0.366 8.467 8.150 -0.081 0.000 0.603 58 S N -2.593 113.030 115.700 -0.129 0.000 3.327 58 S HA -0.021 4.411 4.470 -0.063 0.000 0.175 58 S C -1.425 173.092 174.600 -0.138 0.000 0.888 58 S CA 1.082 59.221 58.200 -0.101 0.000 1.332 58 S CB 0.871 64.024 63.200 -0.078 0.000 1.191 58 S HN -0.004 8.045 8.310 -0.232 0.122 0.367 59 K N 3.068 123.345 120.400 -0.205 0.000 2.205 59 K HA 0.385 4.916 4.320 -0.146 -0.299 0.279 59 K C -1.430 175.018 176.600 -0.253 0.000 1.027 59 K CA -0.543 55.624 56.287 -0.201 0.000 0.932 59 K CB 0.896 33.278 32.500 -0.197 0.000 1.032 59 K HN -0.393 7.712 8.250 -0.243 0.000 0.466 60 I N 5.430 125.898 120.570 -0.171 0.000 2.611 60 I HA 0.262 4.438 4.170 -0.183 -0.116 0.287 60 I C -1.611 174.447 176.117 -0.098 0.000 1.184 60 I CA -0.847 60.367 61.300 -0.143 0.000 1.054 60 I CB 3.609 41.551 38.000 -0.096 0.000 1.257 60 I HN -0.325 7.804 8.210 -0.136 0.000 0.435 61 V N 8.443 128.308 119.914 -0.081 0.000 2.432 61 V HA 0.111 4.188 4.120 -0.072 0.000 0.271 61 V C -0.811 175.256 176.094 -0.044 0.000 1.046 61 V CA -0.722 61.541 62.300 -0.061 0.000 0.945 61 V CB -0.805 30.991 31.823 -0.046 0.000 0.992 61 V HN 0.009 8.147 8.190 -0.086 0.000 0.471 62 C N 4.623 123.890 119.300 -0.055 0.000 3.279 62 C HA 0.349 4.789 4.460 -0.033 0.000 0.386 62 C C -1.925 173.022 174.990 -0.072 0.000 1.081 62 C CA -2.130 56.858 59.018 -0.050 0.000 1.192 62 C CB 2.418 30.131 27.740 -0.045 0.000 1.552 62 C HN 0.083 8.270 8.230 -0.071 0.000 0.559 63 R N 2.532 122.993 120.500 -0.065 0.000 2.340 63 R HA 0.029 4.317 4.340 -0.087 0.000 0.300 63 R C 0.098 176.338 176.300 -0.100 0.000 1.069 63 R CA -0.197 55.854 56.100 -0.082 0.000 0.984 63 R CB 0.599 30.858 30.300 -0.069 0.000 1.003 63 R HN 0.105 8.344 8.270 -0.052 0.000 0.459 64 V N 1.507 121.366 119.914 -0.092 0.000 2.557 64 V HA -0.117 3.987 4.120 -0.026 0.000 0.301 64 V C -0.140 175.933 176.094 -0.036 0.000 1.026 64 V CA 0.157 62.441 62.300 -0.026 0.000 1.137 64 V CB 0.386 32.263 31.823 0.090 0.000 0.917 64 V HN -0.300 7.818 8.190 -0.120 0.000 0.484 65 G N 3.073 111.878 108.800 0.009 0.000 2.569 65 G HA2 0.026 4.202 3.960 0.224 0.000 0.249 65 G HA3 0.026 3.998 3.960 0.021 0.000 0.249 65 G C -1.358 173.517 174.900 -0.041 0.000 1.216 65 G CA -1.043 44.096 45.100 0.065 0.000 0.845 65 G HN -0.353 7.953 8.290 0.025 0.000 0.568 66 Q N 1.197 120.836 119.800 -0.269 0.000 2.333 66 Q HA -0.265 3.982 4.340 -0.155 0.000 0.299 66 Q C -0.735 175.201 176.000 -0.107 0.000 1.067 66 Q CA 0.517 56.173 55.803 -0.245 0.000 0.943 66 Q CB 0.655 29.151 28.738 -0.404 0.000 1.233 66 Q HN 0.152 8.119 8.270 -0.505 0.000 0.401 67 A N 2.934 125.720 122.820 -0.057 0.000 2.498 67 A HA -0.166 4.153 4.320 -0.001 0.000 0.239 67 A C -0.429 177.144 177.584 -0.018 0.000 1.068 67 A CA 1.172 53.196 52.037 -0.022 0.000 0.766 67 A CB 0.048 19.034 19.000 -0.023 0.000 1.003 67 A HN 0.242 8.358 8.150 -0.057 0.000 0.497 68 K N 1.660 122.062 120.400 0.004 0.000 2.864 68 K HA 0.044 4.365 4.320 0.003 0.000 0.192 68 K C 0.102 176.709 176.600 0.010 0.000 1.576 68 K CA 0.331 56.625 56.287 0.011 0.000 1.283 68 K CB 0.812 33.332 32.500 0.033 0.000 1.778 68 K HN 0.256 8.512 8.250 0.010 0.000 0.611 69 N N 2.706 121.414 118.700 0.013 0.000 2.185 69 N HA -0.079 4.667 4.740 0.010 0.000 0.243 69 N C -0.867 174.645 175.510 0.003 0.000 1.276 69 N CA 1.365 54.421 53.050 0.010 0.000 0.941 69 N CB 0.226 38.721 38.487 0.014 0.000 1.129 69 N HN -0.202 8.189 8.380 0.018 0.000 0.417 70 D N -3.941 116.460 120.400 0.002 0.000 3.964 70 D HA 0.046 4.681 4.640 -0.008 0.000 0.269 70 D C -0.757 175.541 176.300 -0.004 0.000 1.500 70 D CA 0.162 54.160 54.000 -0.004 0.000 0.770 70 D CB 0.661 41.458 40.800 -0.004 0.000 1.356 70 D HN 0.123 8.497 8.370 0.005 0.000 0.755 71 K N 0.626 121.025 120.400 -0.002 0.000 3.035 71 K HA 0.033 4.348 4.320 -0.007 0.000 0.186 71 K C -1.321 175.283 176.600 0.007 0.000 1.903 71 K CA 0.794 57.081 56.287 -0.000 0.000 1.445 71 K CB 0.484 32.988 32.500 0.006 0.000 2.187 71 K HN -0.346 7.905 8.250 0.001 0.000 0.619 72 G N 0.454 109.266 108.800 0.021 0.000 2.288 72 G HA2 -0.207 3.783 3.960 0.051 0.000 0.205 72 G HA3 -0.207 3.783 3.960 0.050 0.000 0.205 72 G C -1.597 173.337 174.900 0.057 0.000 1.071 72 G CA -0.309 44.819 45.100 0.046 0.000 0.788 72 G HN -0.096 8.205 8.290 0.018 0.000 0.491 73 D N -0.793 119.630 120.400 0.039 0.000 2.348 73 D HA -0.049 4.613 4.640 0.036 0.000 0.253 73 D C 0.105 176.425 176.300 0.034 0.000 1.161 73 D CA 0.230 54.250 54.000 0.034 0.000 0.876 73 D CB 0.564 41.377 40.800 0.022 0.000 1.160 73 D HN -0.381 8.008 8.370 0.031 0.000 0.459 74 I N 4.543 125.132 120.570 0.031 0.000 2.260 74 I HA -0.150 4.033 4.170 0.022 0.000 0.297 74 I C -1.027 175.097 176.117 0.011 0.000 1.143 74 I CA -0.012 61.300 61.300 0.020 0.000 1.271 74 I CB -1.019 36.989 38.000 0.012 0.000 1.461 74 I HN 0.269 8.498 8.210 0.032 0.000 0.530 75 I N 6.982 127.558 120.570 0.010 0.000 2.428 75 I HA 0.067 4.501 4.170 0.008 -0.259 0.289 75 I C -0.871 175.249 176.117 0.004 0.000 1.019 75 I CA -2.542 58.762 61.300 0.007 0.000 1.351 75 I CB 0.708 38.712 38.000 0.006 0.000 1.412 75 I HN -0.431 7.786 8.210 0.012 0.000 0.513 76 V N 6.420 126.339 119.914 0.007 0.000 2.488 76 V HA 0.259 4.384 4.120 0.010 0.000 0.293 76 V C -0.311 175.792 176.094 0.016 0.000 1.027 76 V CA -1.513 60.795 62.300 0.012 0.000 0.862 76 V CB 2.386 34.219 31.823 0.017 0.000 1.008 76 V HN -0.115 8.176 8.190 0.008 -0.097 0.428 77 T N 10.420 124.982 114.554 0.013 0.000 2.897 77 T HA 0.207 4.657 4.350 0.009 -0.094 0.294 77 T C -0.626 174.086 174.700 0.019 0.000 1.004 77 T CA 0.300 62.407 62.100 0.011 0.000 1.106 77 T CB 0.875 69.744 68.868 0.003 0.000 0.949 77 T HN 0.239 8.485 8.240 0.010 0.000 0.520 78 T N -0.320 114.244 114.554 0.016 0.000 2.971 78 T HA 0.572 5.128 4.350 0.022 -0.193 0.304 78 T C 0.261 174.964 174.700 0.006 0.000 1.038 78 T CA -2.201 59.910 62.100 0.019 0.000 1.007 78 T CB 3.437 72.323 68.868 0.031 0.000 1.055 78 T HN -0.523 7.625 8.240 0.011 0.099 0.451 79 K N 4.811 125.209 120.400 -0.002 0.000 2.063 79 K HA -0.271 4.043 4.320 -0.010 0.000 0.208 79 K C 1.132 177.727 176.600 -0.009 0.000 1.048 79 K CA 2.930 59.211 56.287 -0.010 0.000 0.928 79 K CB -0.598 31.890 32.500 -0.020 0.000 0.713 79 K HN 0.085 8.333 8.250 -0.003 0.000 0.442 80 S N -2.054 113.643 115.700 -0.005 0.000 2.368 80 S HA -0.109 4.355 4.470 -0.010 0.000 0.225 80 S C 0.940 175.538 174.600 -0.003 0.000 1.030 80 S CA 2.304 60.502 58.200 -0.004 0.000 0.999 80 S CB 0.187 63.389 63.200 0.004 0.000 0.844 80 S HN 0.030 8.339 8.310 -0.002 0.000 0.459 81 G N -1.427 107.375 108.800 0.003 0.000 3.345 81 G HA2 0.506 4.470 3.960 0.007 0.000 0.202 81 G HA3 0.506 4.464 3.960 -0.003 0.000 0.202 81 G C -1.553 173.348 174.900 0.001 0.000 1.740 81 G CA -1.075 44.026 45.100 0.002 0.000 0.806 81 G HN -0.880 7.342 8.290 0.008 0.072 0.718 82 G N -2.025 106.778 108.800 0.005 0.000 2.827 82 G HA2 0.195 4.156 3.960 0.001 0.000 0.202 82 G HA3 0.195 4.229 3.960 0.001 -0.072 0.202 82 G C -1.840 173.064 174.900 0.006 0.000 1.185 82 G CA -0.053 45.048 45.100 0.003 0.000 0.920 82 G HN -0.616 7.679 8.290 0.008 0.000 0.550 83 K N 1.513 121.916 120.400 0.004 0.000 2.368 83 K HA -0.189 4.247 4.320 0.006 -0.112 0.282 83 K C -0.185 176.419 176.600 0.008 0.000 1.035 83 K CA 0.392 56.682 56.287 0.005 0.000 0.973 83 K CB 0.292 32.794 32.500 0.003 0.000 0.957 83 K HN 0.086 8.337 8.250 0.002 0.000 0.474 84 G N 3.128 111.934 108.800 0.010 0.000 2.390 84 G HA2 0.180 4.152 3.960 0.011 0.000 0.270 84 G HA3 0.180 4.218 3.960 0.011 -0.071 0.270 84 G C -1.008 173.897 174.900 0.009 0.000 1.211 84 G CA -0.500 44.606 45.100 0.010 0.000 0.842 84 G HN 0.158 8.406 8.290 0.010 0.048 0.519 85 T N 0.168 114.727 114.554 0.009 0.000 2.875 85 T HA 0.320 4.675 4.350 0.009 0.000 0.284 85 T C -1.000 173.705 174.700 0.009 0.000 0.995 85 T CA -2.066 60.039 62.100 0.009 0.000 1.060 85 T CB 1.838 70.711 68.868 0.008 0.000 0.967 85 T HN -0.377 7.868 8.240 0.009 0.000 0.476 86 S N 4.943 120.650 115.700 0.011 0.000 2.561 86 S HA 0.615 5.287 4.470 0.010 -0.196 0.303 86 S C 0.846 175.455 174.600 0.015 0.000 1.110 86 S CA -2.680 55.528 58.200 0.013 0.000 1.034 86 S CB 1.532 64.741 63.200 0.016 0.000 1.010 86 S HN 0.334 8.651 8.310 0.012 0.000 0.482 87 T N 4.128 118.690 114.554 0.013 0.000 2.896 87 T HA -0.041 4.317 4.350 0.012 0.000 0.263 87 T C 0.435 175.146 174.700 0.018 0.000 1.050 87 T CA 1.842 63.950 62.100 0.013 0.000 1.140 87 T CB 0.404 69.278 68.868 0.011 0.000 0.877 87 T HN 0.112 8.359 8.240 0.012 0.000 0.457 88 V N -1.675 118.252 119.914 0.023 0.000 2.904 88 V HA 0.263 4.401 4.120 0.030 0.000 0.305 88 V C -1.029 175.093 176.094 0.046 0.000 1.067 88 V CA -1.865 60.455 62.300 0.033 0.000 1.044 88 V CB 0.614 32.459 31.823 0.036 0.000 1.050 88 V HN -0.739 7.463 8.190 0.020 0.000 0.475 89 S N 0.918 116.655 115.700 0.062 0.000 2.546 89 S HA 0.222 4.880 4.470 0.093 -0.132 0.272 89 S C -1.584 173.095 174.600 0.131 0.000 1.140 89 S CA -0.845 57.404 58.200 0.082 0.000 0.920 89 S CB 2.275 65.501 63.200 0.044 0.000 1.083 89 S HN -0.348 7.997 8.310 0.058 0.000 0.476 90 F N 5.981 125.929 119.950 -0.003 0.000 2.420 90 F HA 0.043 4.569 4.527 -0.002 0.000 0.352 90 F C -1.390 174.409 175.800 -0.002 0.000 1.108 90 F CA -0.707 57.292 58.000 -0.003 0.000 1.162 90 F CB 1.696 40.694 39.000 -0.004 0.000 1.118 90 F HN -0.042 8.410 8.300 0.255 0.000 0.510 91 K N 8.471 128.473 120.400 -0.664 0.000 2.316 91 K HA 0.103 4.225 4.320 -0.331 0.000 0.289 91 K C -1.340 174.745 176.600 -0.859 0.000 1.070 91 K CA -0.816 55.133 56.287 -0.564 0.000 0.928 91 K CB 0.808 33.104 32.500 -0.339 0.000 1.039 91 K HN 0.330 8.234 8.250 -0.577 0.000 0.480 92 L N 6.075 127.017 121.223 -0.468 0.000 2.319 92 L HA 0.100 4.392 4.340 -0.387 -0.184 0.280 92 L C -0.044 176.718 176.870 -0.180 0.000 1.099 92 L CA -0.983 53.679 54.840 -0.296 0.000 0.828 92 L CB 0.391 42.389 42.059 -0.102 0.000 1.150 92 L HN 0.317 8.367 8.230 -0.299 0.000 0.442 93 L N 3.397 124.549 121.223 -0.117 0.000 2.325 93 L HA 0.242 4.539 4.340 -0.071 0.000 0.279 93 L C 0.018 176.887 176.870 -0.001 0.000 1.054 93 L CA -1.352 53.456 54.840 -0.054 0.000 0.804 93 L CB 1.289 43.329 42.059 -0.032 0.000 1.200 93 L HN -0.240 7.811 8.230 -0.097 0.121 0.436 94 K N 3.096 123.495 120.400 -0.002 0.000 2.489 94 K HA -0.064 4.267 4.320 0.019 0.000 0.278 94 K C -1.960 174.660 176.600 0.034 0.000 1.000 94 K CA -0.786 55.509 56.287 0.015 0.000 1.012 94 K CB -0.851 31.652 32.500 0.005 0.000 0.903 94 K HN 0.233 8.473 8.250 -0.016 0.000 0.485 95 P HA -0.112 4.356 4.420 0.080 0.000 0.262 95 P C -1.018 176.298 177.300 0.027 0.000 1.182 95 P CA 0.170 63.304 63.100 0.056 0.000 0.761 95 P CB 0.343 32.078 31.700 0.058 0.000 0.795 96 E N 4.598 124.811 120.200 0.022 0.000 2.265 96 E HA -0.174 4.181 4.350 0.009 0.000 0.272 96 E C -0.519 176.078 176.600 -0.005 0.000 1.067 96 E CA 0.887 57.292 56.400 0.008 0.000 0.900 96 E CB 0.212 29.917 29.700 0.009 0.000 1.017 96 E HN 0.210 8.589 8.360 0.031 0.000 0.431 97 K N 0.000 120.397 120.400 -0.004 0.000 2.780 97 K HA 0.000 4.312 4.320 -0.014 0.000 0.191 97 K CA 0.000 56.281 56.287 -0.010 0.000 0.838 97 K CB 0.000 32.493 32.500 -0.012 0.000 1.064 97 K HN 0.000 8.250 8.250 -0.000 0.000 0.543