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 2k3d_1_A DATA FIRST_RESID 12 DATA SEQUENCE AFFNEQKEKV TLYLKHNIPD FNTVTFTNEE FNPIGISIDG YINNDKNLSF DATA SEQUENCE TAGKDVKIFS SSEELDKMFQ EPRKGYDEIL EHHHHHH 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 12 A HA 0.000 4.268 4.320 -0.087 0.000 0.244 12 A C 0.000 177.524 177.584 -0.100 0.000 1.274 12 A CA 0.000 52.016 52.037 -0.035 0.000 0.836 12 A CB 0.000 19.087 19.000 0.144 0.000 0.831 13 F N -0.083 119.871 119.950 0.006 0.000 2.134 13 F HA -0.331 4.120 4.527 -0.126 0.000 0.299 13 F C 1.344 177.014 175.800 -0.217 0.000 1.097 13 F CA 3.511 61.420 58.000 -0.151 0.000 1.264 13 F CB -0.033 38.802 39.000 -0.275 0.000 1.001 13 F HN 0.322 8.779 8.300 0.263 0.000 0.479 14 F N -2.227 117.801 119.950 0.130 0.000 2.134 14 F HA -0.357 4.156 4.527 -0.023 0.000 0.299 14 F C 1.482 177.236 175.800 -0.076 0.000 1.097 14 F CA 4.126 62.124 58.000 -0.004 0.000 1.264 14 F CB -1.268 37.721 39.000 -0.018 0.000 1.001 14 F HN -0.181 8.363 8.300 0.405 0.000 0.479 15 N N -1.313 117.462 118.700 0.125 0.000 2.120 15 N HA -0.277 4.462 4.740 -0.002 0.000 0.188 15 N C 2.484 177.965 175.510 -0.048 0.000 1.024 15 N CA 3.194 56.252 53.050 0.014 0.000 0.852 15 N CB -0.960 37.534 38.487 0.012 0.000 1.003 15 N HN 0.084 8.501 8.380 0.188 0.076 0.424 16 E N 0.975 121.129 120.200 -0.077 0.000 2.077 16 E HA -0.318 3.956 4.350 -0.126 0.000 0.193 16 E C 2.521 179.024 176.600 -0.162 0.000 0.989 16 E CA 3.004 59.325 56.400 -0.132 0.000 0.800 16 E CB -0.134 29.470 29.700 -0.159 0.000 0.746 16 E HN -0.128 8.113 8.360 -0.068 0.078 0.452 17 Q N -1.812 117.908 119.800 -0.134 0.000 2.084 17 Q HA -0.316 3.927 4.340 -0.162 0.000 0.202 17 Q C 2.482 178.406 176.000 -0.127 0.000 0.978 17 Q CA 2.790 58.510 55.803 -0.139 0.000 0.844 17 Q CB -0.516 28.148 28.738 -0.123 0.000 0.898 17 Q HN -0.273 7.934 8.270 -0.106 0.000 0.426 18 K N -0.206 120.100 120.400 -0.157 0.000 2.057 18 K HA -0.359 3.800 4.320 -0.269 0.000 0.207 18 K C 2.561 179.158 176.600 -0.005 0.000 1.049 18 K CA 4.032 60.205 56.287 -0.190 0.000 0.931 18 K CB -0.207 32.111 32.500 -0.303 0.000 0.714 18 K HN -0.350 7.815 8.250 -0.142 0.000 0.440 19 E N -0.493 119.682 120.200 -0.042 0.000 2.072 19 E HA -0.331 4.045 4.350 0.043 0.000 0.191 19 E C 2.474 179.047 176.600 -0.046 0.000 0.985 19 E CA 3.229 59.620 56.400 -0.015 0.000 0.801 19 E CB -0.230 29.447 29.700 -0.039 0.000 0.750 19 E HN -0.320 7.921 8.360 -0.077 0.073 0.452 20 K N -0.364 119.915 120.400 -0.201 0.000 2.057 20 K HA -0.292 3.805 4.320 -0.370 0.000 0.207 20 K C 2.681 179.288 176.600 0.010 0.000 1.049 20 K CA 3.341 59.439 56.287 -0.316 0.000 0.931 20 K CB -0.029 32.105 32.500 -0.609 0.000 0.714 20 K HN -0.099 8.010 8.250 -0.234 0.000 0.440 21 V N 0.149 120.081 119.914 0.030 0.000 2.295 21 V HA -0.432 3.759 4.120 0.118 0.000 0.246 21 V C 2.053 178.176 176.094 0.047 0.000 1.049 21 V CA 4.450 66.819 62.300 0.116 0.000 1.024 21 V CB -0.523 31.445 31.823 0.240 0.000 0.648 21 V HN 0.128 8.311 8.190 -0.011 0.000 0.447 22 T N 2.695 117.280 114.554 0.051 0.000 2.708 22 T HA -0.417 3.750 4.350 -0.305 0.000 0.266 22 T C 2.102 176.668 174.700 -0.223 0.000 1.037 22 T CA 5.105 67.131 62.100 -0.123 0.000 1.146 22 T CB -0.158 68.734 68.868 0.038 0.000 0.865 22 T HN -0.177 8.138 8.240 0.126 0.000 0.435 23 L N 1.368 122.573 121.223 -0.030 0.000 2.046 23 L HA -0.334 3.920 4.340 -0.142 0.000 0.208 23 L C 1.350 178.247 176.870 0.045 0.000 1.077 23 L CA 3.300 58.143 54.840 0.006 0.000 0.747 23 L CB -0.178 42.031 42.059 0.250 0.000 0.896 23 L HN -0.135 8.122 8.230 0.045 0.000 0.432 24 Y N -0.621 119.699 120.300 0.034 0.000 2.181 24 Y HA -0.469 4.182 4.550 0.167 0.000 0.288 24 Y C 1.610 177.398 175.900 -0.187 0.000 1.146 24 Y CA 3.761 61.872 58.100 0.018 0.000 1.164 24 Y CB 0.008 38.461 38.460 -0.012 0.000 0.982 24 Y HN 0.054 8.387 8.280 0.268 0.107 0.515 25 L N -2.247 118.775 121.223 -0.334 0.000 2.017 25 L HA -0.564 3.446 4.340 -0.551 0.000 0.208 25 L C 2.011 178.475 176.870 -0.677 0.000 1.073 25 L CA 3.190 57.678 54.840 -0.586 0.000 0.745 25 L CB -0.093 41.527 42.059 -0.731 0.000 0.894 25 L HN 0.232 8.351 8.230 -0.184 0.000 0.432 26 K N -3.767 116.216 120.400 -0.695 0.000 2.211 26 K HA -0.277 4.054 4.320 -0.296 -0.188 0.203 26 K C 2.384 178.741 176.600 -0.405 0.000 1.050 26 K CA 2.493 58.500 56.287 -0.466 0.000 0.945 26 K CB -0.512 31.764 32.500 -0.373 0.000 0.732 26 K HN -0.685 7.128 8.250 -0.728 0.000 0.451 27 H N -0.665 118.195 119.070 -0.350 0.000 2.389 27 H HA -0.118 4.320 4.556 -0.196 0.000 0.299 27 H C 1.793 176.892 175.328 -0.381 0.000 1.081 27 H CA 2.658 58.526 56.048 -0.300 0.000 1.345 27 H CB 0.020 29.616 29.762 -0.277 0.000 1.393 27 H HN -0.445 7.463 8.280 -0.428 0.116 0.520 28 N N -3.361 115.047 118.700 -0.488 0.000 2.336 28 N HA 0.037 4.570 4.740 -0.345 0.000 0.189 28 N C -1.747 173.373 175.510 -0.650 0.000 1.113 28 N CA 1.421 54.128 53.050 -0.572 0.000 0.858 28 N CB 1.528 39.540 38.487 -0.791 0.000 0.970 28 N HN -0.508 7.484 8.380 -0.648 0.000 0.471 29 I N -1.304 118.950 120.570 -0.527 0.000 2.583 29 I HA 0.505 4.466 4.170 -0.349 0.000 0.276 29 I C -2.207 173.810 176.117 -0.166 0.000 1.089 29 I CA -2.877 58.201 61.300 -0.370 0.000 1.103 29 I CB 2.007 39.775 38.000 -0.387 0.000 1.209 29 I HN -0.475 7.254 8.210 -0.477 0.195 0.484 30 P HA 0.017 4.398 4.420 -0.065 0.000 0.226 30 P C -0.691 176.594 177.300 -0.025 0.000 1.153 30 P CA 1.214 64.277 63.100 -0.062 0.000 0.777 30 P CB 0.150 31.817 31.700 -0.056 0.000 0.794 31 D N -2.737 117.648 120.400 -0.023 0.000 2.328 31 D HA 0.052 4.675 4.640 -0.028 0.000 0.221 31 D C -0.152 176.147 176.300 -0.002 0.000 1.072 31 D CA -0.246 53.743 54.000 -0.018 0.000 0.850 31 D CB -0.420 40.368 40.800 -0.020 0.000 0.922 31 D HN -0.106 8.182 8.370 -0.046 0.054 0.516 32 F N 0.619 120.500 119.950 -0.115 0.000 2.608 32 F HA -0.205 4.268 4.527 -0.090 0.000 0.380 32 F C -0.422 175.333 175.800 -0.076 0.000 1.083 32 F CA 0.573 58.509 58.000 -0.107 0.000 1.266 32 F CB 1.193 40.100 39.000 -0.155 0.000 1.076 32 F HN -0.725 7.453 8.300 0.121 0.196 0.574 33 N N 3.932 121.990 118.700 -1.069 0.000 2.684 33 N HA -0.064 4.350 4.740 -0.543 0.000 0.220 33 N C -1.231 173.577 175.510 -1.171 0.000 1.037 33 N CA 0.695 53.256 53.050 -0.816 0.000 0.975 33 N CB 1.258 39.501 38.487 -0.408 0.000 1.426 33 N HN 0.283 8.074 8.380 -0.981 0.000 0.450 34 T N -2.550 111.277 114.554 -1.212 0.000 2.821 34 T HA 0.202 4.263 4.350 -0.482 0.000 0.306 34 T C -2.718 171.939 174.700 -0.071 0.000 1.313 34 T CA -1.531 60.221 62.100 -0.579 0.000 1.012 34 T CB 1.870 70.609 68.868 -0.214 0.000 1.298 34 T HN -0.676 6.970 8.240 -0.989 0.000 0.502 35 V N 2.606 122.663 119.914 0.239 0.000 2.588 35 V HA 0.685 5.043 4.120 0.154 -0.146 0.304 35 V C -1.665 174.266 176.094 -0.271 0.000 1.042 35 V CA -2.277 60.071 62.300 0.080 0.000 0.877 35 V CB 3.148 34.973 31.823 0.003 0.000 0.996 35 V HN 0.244 8.569 8.190 0.225 0.000 0.425 36 T N 10.546 124.807 114.554 -0.488 0.000 2.812 36 T HA 0.300 4.431 4.350 -0.365 0.000 0.282 36 T C -1.323 172.913 174.700 -0.773 0.000 0.990 36 T CA -0.632 61.114 62.100 -0.591 0.000 0.960 36 T CB 2.136 70.639 68.868 -0.609 0.000 0.948 36 T HN 0.650 8.636 8.240 -0.424 0.000 0.438 37 F N 6.365 126.240 119.950 -0.124 0.000 2.399 37 F HA 0.292 4.723 4.527 -0.160 0.000 0.334 37 F C 0.789 176.515 175.800 -0.124 0.000 1.097 37 F CA -0.733 57.201 58.000 -0.110 0.000 1.076 37 F CB 1.553 40.546 39.000 -0.011 0.000 1.162 37 F HN 0.520 8.758 8.300 -0.103 0.000 0.495 38 T N 1.905 116.494 114.554 0.058 0.000 4.099 38 T HA 0.051 4.435 4.350 0.056 0.000 0.216 38 T C -1.622 173.091 174.700 0.021 0.000 0.945 38 T CA 0.652 62.774 62.100 0.037 0.000 1.581 38 T CB 0.108 68.998 68.868 0.037 0.000 0.752 38 T HN 0.095 8.366 8.240 0.051 0.000 0.623 39 N N 2.531 121.242 118.700 0.019 0.000 2.734 39 N HA -0.030 4.706 4.740 -0.007 0.000 0.364 39 N C -1.625 173.864 175.510 -0.034 0.000 0.794 39 N CA 0.571 53.615 53.050 -0.011 0.000 1.726 39 N CB 0.626 39.096 38.487 -0.029 0.000 0.886 39 N HN -0.316 8.088 8.380 0.041 0.000 1.702 40 E N 0.882 121.048 120.200 -0.057 0.000 2.613 40 E HA -0.352 3.914 4.350 -0.140 0.000 0.161 40 E C -2.033 174.460 176.600 -0.179 0.000 1.664 40 E CA 0.989 57.311 56.400 -0.131 0.000 0.661 40 E CB -1.782 27.835 29.700 -0.138 0.000 1.098 40 E HN 0.132 8.470 8.360 -0.036 0.000 0.364 41 E N 1.594 121.684 120.200 -0.183 0.000 2.277 41 E HA 0.266 4.574 4.350 -0.070 0.000 0.266 41 E C -1.910 174.553 176.600 -0.228 0.000 0.901 41 E CA -1.894 54.428 56.400 -0.131 0.000 0.782 41 E CB 3.237 32.919 29.700 -0.030 0.000 1.228 41 E HN -0.205 8.135 8.360 -0.154 -0.073 0.424 42 F N 2.269 122.243 119.950 0.040 0.000 2.411 42 F HA 0.209 4.864 4.527 0.063 -0.090 0.355 42 F C 0.078 175.892 175.800 0.023 0.000 1.117 42 F CA 0.093 58.120 58.000 0.045 0.000 1.139 42 F CB 0.573 39.600 39.000 0.044 0.000 1.120 42 F HN 0.280 8.745 8.300 0.274 0.000 0.493 43 N N 6.599 125.388 118.700 0.148 0.000 2.472 43 N HA 0.374 5.163 4.740 0.082 0.000 0.289 43 N C -1.264 174.299 175.510 0.089 0.000 1.156 43 N CA -2.146 50.957 53.050 0.087 0.000 0.940 43 N CB 0.569 39.078 38.487 0.036 0.000 1.200 43 N HN -0.286 8.078 8.380 0.114 0.084 0.511 44 P HA -0.198 4.247 4.420 0.042 0.000 0.217 44 P C 0.568 177.889 177.300 0.034 0.000 1.151 44 P CA 2.087 65.211 63.100 0.041 0.000 0.849 44 P CB 0.292 32.007 31.700 0.024 0.000 0.787 45 I N -4.748 115.839 120.570 0.028 0.000 2.315 45 I HA -0.294 3.883 4.170 0.011 0.000 0.248 45 I C -0.348 175.782 176.117 0.022 0.000 1.117 45 I CA 1.160 62.470 61.300 0.017 0.000 1.404 45 I CB 0.363 38.367 38.000 0.008 0.000 1.071 45 I HN -0.351 7.858 8.210 0.027 0.018 0.419 46 G N -3.574 105.252 108.800 0.044 0.000 2.440 46 G HA2 -0.049 3.961 3.960 0.083 0.000 0.114 46 G HA3 -0.049 3.922 3.960 0.019 0.000 0.114 46 G C -2.340 172.622 174.900 0.104 0.000 0.940 46 G CA -0.109 45.028 45.100 0.062 0.000 1.305 46 G HN -0.612 7.613 8.290 0.052 0.097 0.525 47 I N -2.208 118.368 120.570 0.010 0.000 2.846 47 I HA 0.750 4.853 4.170 -0.112 0.000 0.307 47 I C -2.325 173.747 176.117 -0.075 0.000 1.053 47 I CA -2.590 58.663 61.300 -0.079 0.000 1.050 47 I CB 4.255 42.166 38.000 -0.149 0.000 1.239 47 I HN -0.208 7.991 8.210 -0.018 0.000 0.439 48 S N -0.049 115.586 115.700 -0.108 0.000 2.672 48 S HA 0.510 5.092 4.470 -0.039 -0.135 0.291 48 S C -1.266 173.295 174.600 -0.065 0.000 1.145 48 S CA -0.882 57.280 58.200 -0.062 0.000 1.013 48 S CB 2.341 65.513 63.200 -0.046 0.000 1.017 48 S HN 0.553 8.751 8.310 -0.187 0.000 0.487 49 I N 4.399 124.957 120.570 -0.019 0.000 2.433 49 I HA 0.224 4.383 4.170 -0.018 0.000 0.292 49 I C -1.898 174.230 176.117 0.017 0.000 1.001 49 I CA -0.501 60.808 61.300 0.015 0.000 1.119 49 I CB 3.509 41.541 38.000 0.054 0.000 1.289 49 I HN 0.966 9.068 8.210 0.004 0.110 0.438 50 D N 5.336 125.707 120.400 -0.048 0.000 2.671 50 D HA 0.972 5.579 4.640 -0.393 -0.203 0.232 50 D C -1.042 175.013 176.300 -0.409 0.000 1.114 50 D CA -2.301 51.539 54.000 -0.266 0.000 0.858 50 D CB 3.811 44.502 40.800 -0.181 0.000 1.544 50 D HN 0.216 8.578 8.370 -0.012 0.000 0.471 51 G N 0.140 108.335 108.800 -1.008 0.000 2.489 51 G HA2 0.682 4.341 3.960 -0.502 0.000 0.305 51 G HA3 0.682 4.268 3.960 -0.821 -0.119 0.305 51 G C -3.422 170.981 174.900 -0.828 0.000 1.311 51 G CA 0.764 45.331 45.100 -0.887 0.000 0.813 51 G HN 0.071 7.502 8.290 -1.431 0.000 0.480 52 Y N -5.426 114.833 120.300 -0.070 0.000 2.644 52 Y HA 1.051 5.964 4.550 0.417 -0.113 0.338 52 Y C -2.271 173.847 175.900 0.364 0.000 1.119 52 Y CA -2.688 55.559 58.100 0.245 0.000 1.060 52 Y CB 3.380 41.891 38.460 0.084 0.000 1.294 52 Y HN -0.071 7.601 8.280 -1.014 0.000 0.472 53 I N -7.324 113.588 120.570 0.569 0.000 2.957 53 I HA 0.837 5.370 4.170 0.322 -0.170 0.310 53 I C 0.199 176.475 176.117 0.264 0.000 1.063 53 I CA -2.668 58.862 61.300 0.384 0.000 1.033 53 I CB 3.923 42.167 38.000 0.407 0.000 1.230 53 I HN -0.334 8.214 8.210 0.562 0.000 0.447 54 N N 2.857 121.612 118.700 0.092 0.000 2.725 54 N HA -0.448 4.250 4.740 -0.070 0.000 0.249 54 N C -1.062 174.489 175.510 0.068 0.000 1.103 54 N CA 1.566 54.627 53.050 0.018 0.000 0.707 54 N CB -1.809 36.691 38.487 0.021 0.000 1.043 54 N HN 0.573 8.947 8.380 -0.010 0.000 0.553 55 N N -7.529 111.266 118.700 0.159 0.000 2.678 55 N HA -0.406 4.520 4.740 0.310 0.000 0.249 55 N C -1.711 173.771 175.510 -0.048 0.000 1.119 55 N CA 1.769 54.897 53.050 0.129 0.000 0.718 55 N CB -0.470 38.049 38.487 0.053 0.000 1.060 55 N HN 0.198 8.684 8.380 0.213 0.021 0.552 56 D N -0.483 119.905 120.400 -0.021 0.000 2.427 56 D HA 0.175 4.735 4.640 -0.134 0.000 0.226 56 D C 0.351 176.510 176.300 -0.234 0.000 1.076 56 D CA -1.829 52.110 54.000 -0.102 0.000 0.849 56 D CB 0.899 41.704 40.800 0.008 0.000 1.052 56 D HN -0.528 7.776 8.370 0.140 0.151 0.515 57 K N 4.693 124.848 120.400 -0.407 0.000 2.152 57 K HA -0.303 3.570 4.320 -0.745 0.000 0.206 57 K C 0.965 177.489 176.600 -0.126 0.000 1.048 57 K CA 2.294 58.326 56.287 -0.425 0.000 0.933 57 K CB -0.188 32.115 32.500 -0.328 0.000 0.721 57 K HN 0.340 8.377 8.250 -0.355 0.000 0.447 58 N N -2.597 116.062 118.700 -0.068 0.000 2.166 58 N HA -0.222 4.516 4.740 -0.003 0.000 0.186 58 N C 0.422 175.969 175.510 0.063 0.000 1.019 58 N CA 1.399 54.450 53.050 0.001 0.000 0.856 58 N CB 0.412 38.902 38.487 0.005 0.000 0.993 58 N HN -0.560 7.970 8.380 -0.092 -0.205 0.426 59 L N 0.301 121.585 121.223 0.102 0.000 2.395 59 L HA 0.046 4.499 4.340 0.187 0.000 0.268 59 L C -1.089 175.961 176.870 0.299 0.000 1.223 59 L CA -0.160 54.800 54.840 0.200 0.000 1.093 59 L CB -1.681 40.508 42.059 0.218 0.000 1.349 59 L HN -0.689 7.481 8.230 0.066 0.100 0.427 60 S N 1.827 117.666 115.700 0.232 0.000 2.608 60 S HA 0.841 5.631 4.470 0.248 -0.172 0.291 60 S C -0.917 173.818 174.600 0.225 0.000 1.146 60 S CA -0.653 57.663 58.200 0.193 0.000 1.043 60 S CB 2.704 65.941 63.200 0.061 0.000 1.037 60 S HN -0.338 8.043 8.310 0.166 0.029 0.520 61 F N -1.853 118.153 119.950 0.094 0.000 2.599 61 F HA 0.716 5.273 4.527 -0.126 -0.105 0.311 61 F C -2.167 173.583 175.800 -0.084 0.000 1.076 61 F CA -2.012 55.978 58.000 -0.016 0.000 0.937 61 F CB 3.379 42.502 39.000 0.206 0.000 1.282 61 F HN 0.954 8.933 8.300 -0.536 0.000 0.460 62 T N 2.826 117.282 114.554 -0.164 0.000 2.886 62 T HA 0.753 5.223 4.350 -0.117 -0.190 0.292 62 T C -1.942 172.691 174.700 -0.112 0.000 1.012 62 T CA -0.848 61.167 62.100 -0.140 0.000 0.982 62 T CB 2.901 71.675 68.868 -0.156 0.000 1.018 62 T HN 0.936 8.849 8.240 -0.364 0.108 0.451 63 A N 5.394 128.247 122.820 0.056 0.000 2.587 63 A HA 0.784 5.127 4.320 0.038 0.000 0.293 63 A C -2.612 175.008 177.584 0.060 0.000 1.087 63 A CA -1.111 50.989 52.037 0.104 0.000 0.692 63 A CB 3.931 23.119 19.000 0.313 0.000 1.291 63 A HN 0.724 8.919 8.150 0.075 0.000 0.407 64 G N -0.704 108.117 108.800 0.034 0.000 3.356 64 G HA2 0.520 4.573 3.960 -0.015 0.000 0.178 64 G HA3 0.520 4.478 3.960 -0.009 -0.004 0.178 64 G C -0.929 173.961 174.900 -0.016 0.000 1.175 64 G CA -1.078 44.020 45.100 -0.003 0.000 0.840 64 G HN -0.238 8.078 8.290 0.043 0.000 0.658 65 K N 1.781 122.164 120.400 -0.028 0.000 2.472 65 K HA -0.155 4.125 4.320 -0.067 0.000 0.280 65 K C -0.375 176.207 176.600 -0.029 0.000 1.028 65 K CA 0.705 56.966 56.287 -0.042 0.000 1.045 65 K CB 0.113 32.590 32.500 -0.037 0.000 0.902 65 K HN 0.259 8.495 8.250 -0.023 0.000 0.478 66 D N 1.145 121.520 120.400 -0.042 0.000 4.393 66 D HA -0.363 4.279 4.640 -0.068 -0.042 0.300 66 D C 0.384 176.663 176.300 -0.035 0.000 2.390 66 D CA 1.668 55.644 54.000 -0.041 0.000 1.054 66 D CB 0.547 41.339 40.800 -0.015 0.000 1.107 66 D HN -0.617 7.842 8.370 -0.059 -0.124 1.279 67 V N -0.971 118.911 119.914 -0.054 0.000 3.415 67 V HA -0.026 4.038 4.120 -0.093 0.000 0.325 67 V C 0.840 176.879 176.094 -0.091 0.000 1.313 67 V CA 0.204 62.426 62.300 -0.129 0.000 1.228 67 V CB -0.465 31.179 31.823 -0.298 0.000 1.131 67 V HN 0.245 8.417 8.190 -0.031 0.000 0.433 68 K N -0.178 120.205 120.400 -0.028 0.000 2.057 68 K HA -0.241 4.073 4.320 -0.009 0.000 0.207 68 K C 0.261 176.867 176.600 0.010 0.000 1.049 68 K CA 2.884 59.167 56.287 -0.007 0.000 0.931 68 K CB 0.328 32.829 32.500 0.002 0.000 0.714 68 K HN -0.678 7.458 8.250 -0.019 0.102 0.440 69 I N -1.425 119.160 120.570 0.026 0.000 2.406 69 I HA 0.042 4.242 4.170 0.051 0.000 0.290 69 I C -2.046 174.140 176.117 0.115 0.000 0.999 69 I CA -0.494 60.836 61.300 0.049 0.000 1.124 69 I CB 1.693 39.705 38.000 0.020 0.000 1.289 69 I HN -0.538 7.684 8.210 0.019 0.000 0.441 70 F N 9.012 128.934 119.950 -0.047 0.000 2.569 70 F HA 0.480 5.126 4.527 0.010 -0.112 0.312 70 F C -2.290 173.504 175.800 -0.008 0.000 1.109 70 F CA -0.886 57.099 58.000 -0.023 0.000 0.919 70 F CB 3.431 42.392 39.000 -0.065 0.000 1.211 70 F HN 0.301 8.696 8.300 0.159 0.000 0.446 71 S N 4.482 119.700 115.700 -0.803 0.000 2.536 71 S HA 0.515 4.808 4.470 -0.294 0.000 0.287 71 S C -2.260 171.960 174.600 -0.634 0.000 1.101 71 S CA -1.176 56.724 58.200 -0.499 0.000 0.950 71 S CB 1.833 64.881 63.200 -0.253 0.000 1.056 71 S HN 0.745 8.413 8.310 -1.069 0.000 0.481 72 S N 2.863 118.385 115.700 -0.297 0.000 2.596 72 S HA 0.472 4.984 4.470 -0.087 -0.094 0.270 72 S C -0.793 173.802 174.600 -0.009 0.000 1.155 72 S CA -1.404 56.736 58.200 -0.100 0.000 0.827 72 S CB 3.424 66.673 63.200 0.082 0.000 1.130 72 S HN 0.134 8.327 8.310 -0.195 0.000 0.467 73 S N 0.472 116.204 115.700 0.053 0.000 2.596 73 S HA -0.049 4.434 4.470 0.021 0.000 0.260 73 S C 1.596 176.233 174.600 0.062 0.000 1.336 73 S CA -0.329 57.901 58.200 0.050 0.000 0.993 73 S CB 1.244 64.484 63.200 0.067 0.000 0.923 73 S HN -0.123 8.246 8.310 0.097 0.000 0.567 74 E N 0.716 120.945 120.200 0.049 0.000 2.106 74 E HA -0.388 3.991 4.350 0.048 0.000 0.192 74 E C 1.968 178.615 176.600 0.078 0.000 0.984 74 E CA 2.806 59.237 56.400 0.053 0.000 0.806 74 E CB -0.345 29.378 29.700 0.038 0.000 0.750 74 E HN 0.512 8.895 8.360 0.037 0.000 0.458 75 E N -0.705 119.544 120.200 0.081 0.000 2.150 75 E HA -0.229 4.170 4.350 0.082 0.000 0.193 75 E C 1.681 178.364 176.600 0.139 0.000 0.985 75 E CA 2.224 58.679 56.400 0.093 0.000 0.814 75 E CB -0.339 29.407 29.700 0.077 0.000 0.752 75 E HN 0.093 8.483 8.360 0.070 0.012 0.466 76 L N -2.408 118.920 121.223 0.175 0.000 2.477 76 L HA 0.044 4.542 4.340 0.265 0.000 0.220 76 L C 0.880 177.958 176.870 0.346 0.000 1.106 76 L CA 1.118 56.123 54.840 0.275 0.000 0.851 76 L CB 0.532 42.785 42.059 0.322 0.000 0.994 76 L HN -0.731 7.472 8.230 0.149 0.117 0.462 77 D N 0.374 120.901 120.400 0.213 0.000 2.123 77 D HA -0.216 4.454 4.640 0.050 0.000 0.200 77 D C 2.224 178.659 176.300 0.226 0.000 0.976 77 D CA 2.521 56.608 54.000 0.145 0.000 0.831 77 D CB 0.220 41.050 40.800 0.050 0.000 0.974 77 D HN -0.102 8.206 8.370 0.157 0.156 0.469 78 K N -2.203 118.304 120.400 0.180 0.000 2.280 78 K HA -0.231 4.171 4.320 0.136 0.000 0.202 78 K C 1.267 177.981 176.600 0.189 0.000 1.047 78 K CA 2.140 58.519 56.287 0.154 0.000 0.942 78 K CB -0.614 31.949 32.500 0.105 0.000 0.739 78 K HN -0.519 7.821 8.250 0.150 0.000 0.457 79 M N -2.581 117.168 119.600 0.248 0.000 2.159 79 M HA -0.135 4.409 4.480 0.107 0.000 0.263 79 M C 0.404 176.793 176.300 0.148 0.000 1.063 79 M CA 1.048 56.455 55.300 0.177 0.000 1.110 79 M CB -0.282 32.423 32.600 0.175 0.000 1.374 79 M HN -0.418 7.893 8.290 0.286 0.151 0.411 80 F N -2.410 117.568 119.950 0.046 0.000 2.578 80 F HA -0.192 4.503 4.527 -0.014 -0.176 0.376 80 F C 0.887 176.695 175.800 0.013 0.000 1.085 80 F CA 1.275 59.285 58.000 0.018 0.000 1.260 80 F CB -0.302 38.722 39.000 0.040 0.000 1.095 80 F HN -0.793 7.867 8.300 0.789 0.113 0.573 81 Q N 2.309 122.160 119.800 0.085 0.000 2.316 81 Q HA 0.125 4.513 4.340 0.080 0.000 0.235 81 Q C 0.167 176.203 176.000 0.060 0.000 0.863 81 Q CA 0.464 56.303 55.803 0.060 0.000 0.939 81 Q CB 1.908 30.651 28.738 0.008 0.000 1.108 81 Q HN 0.539 8.796 8.270 -0.023 0.000 0.522 82 E N -0.288 119.952 120.200 0.067 0.000 2.244 82 E HA 0.377 4.754 4.350 0.045 0.000 0.266 82 E C -2.240 174.431 176.600 0.119 0.000 0.914 82 E CA -2.896 53.538 56.400 0.057 0.000 0.794 82 E CB 1.542 31.243 29.700 0.002 0.000 1.210 82 E HN -0.230 8.167 8.360 0.061 0.000 0.414 83 P HA -0.015 4.472 4.420 0.112 0.000 0.272 83 P C -1.042 176.343 177.300 0.142 0.000 1.230 83 P CA -0.139 63.022 63.100 0.102 0.000 0.788 83 P CB 0.639 32.374 31.700 0.059 0.000 0.949 84 R N -0.245 120.352 120.500 0.162 0.000 2.590 84 R HA -0.086 4.492 4.340 0.397 0.000 0.274 84 R C -0.046 176.366 176.300 0.186 0.000 1.061 84 R CA 0.646 56.890 56.100 0.240 0.000 1.081 84 R CB 0.605 31.009 30.300 0.172 0.000 0.984 84 R HN 0.186 8.531 8.270 0.125 0.000 0.448 85 K N 2.854 123.420 120.400 0.276 0.000 2.508 85 K HA 0.108 4.483 4.320 0.092 0.000 0.260 85 K C -0.637 176.052 176.600 0.147 0.000 0.949 85 K CA -0.988 55.394 56.287 0.159 0.000 0.834 85 K CB 2.966 35.530 32.500 0.107 0.000 1.365 85 K HN -0.063 8.511 8.250 0.540 0.000 0.437 86 G N -0.564 108.277 108.800 0.069 0.000 2.594 86 G HA2 0.012 3.983 3.960 0.017 0.000 0.243 86 G HA3 0.012 4.001 3.960 0.047 0.000 0.243 86 G C -0.026 174.937 174.900 0.104 0.000 1.229 86 G CA -0.625 44.509 45.100 0.056 0.000 0.843 86 G HN -0.057 8.263 8.290 0.050 0.000 0.578 87 Y N 2.779 123.083 120.300 0.005 0.000 2.181 87 Y HA -0.386 4.219 4.550 0.093 0.000 0.288 87 Y C 1.102 177.022 175.900 0.032 0.000 1.146 87 Y CA 4.476 62.601 58.100 0.041 0.000 1.164 87 Y CB 0.464 38.937 38.460 0.021 0.000 0.982 87 Y HN 0.562 8.961 8.280 0.198 0.000 0.515 88 D N -2.276 118.117 120.400 -0.012 0.000 2.178 88 D HA -0.352 4.168 4.640 -0.200 0.000 0.202 88 D C 2.038 178.273 176.300 -0.108 0.000 0.974 88 D CA 3.242 57.186 54.000 -0.093 0.000 0.841 88 D CB -0.799 40.018 40.800 0.028 0.000 0.953 88 D HN 0.267 8.725 8.370 0.147 0.000 0.478 89 E N 0.038 120.203 120.200 -0.059 0.000 2.051 89 E HA -0.244 4.088 4.350 -0.030 0.000 0.192 89 E C 2.363 178.907 176.600 -0.093 0.000 0.991 89 E CA 2.822 59.193 56.400 -0.048 0.000 0.799 89 E CB -0.449 29.239 29.700 -0.019 0.000 0.748 89 E HN 0.114 8.357 8.360 -0.020 0.105 0.449 90 I N -3.865 116.621 120.570 -0.140 0.000 2.315 90 I HA -0.328 3.734 4.170 -0.181 0.000 0.248 90 I C 1.633 177.611 176.117 -0.231 0.000 1.117 90 I CA 3.381 64.550 61.300 -0.218 0.000 1.404 90 I CB -0.172 37.645 38.000 -0.304 0.000 1.071 90 I HN -0.472 7.672 8.210 -0.111 0.000 0.419 91 L N 0.527 121.562 121.223 -0.313 0.000 2.046 91 L HA -0.265 3.923 4.340 -0.254 0.000 0.208 91 L C 1.965 178.776 176.870 -0.099 0.000 1.077 91 L CA 2.837 57.514 54.840 -0.273 0.000 0.747 91 L CB 0.317 42.127 42.059 -0.416 0.000 0.896 91 L HN -0.195 7.791 8.230 -0.389 0.010 0.432 92 E N -2.996 117.169 120.200 -0.057 0.000 2.107 92 E HA -0.319 4.053 4.350 0.036 0.000 0.191 92 E C 0.500 177.181 176.600 0.134 0.000 0.982 92 E CA 2.083 58.502 56.400 0.031 0.000 0.809 92 E CB 0.792 30.506 29.700 0.024 0.000 0.756 92 E HN -0.071 8.231 8.360 -0.097 0.000 0.459 93 H N -1.722 117.338 119.070 -0.017 0.000 2.884 93 H HA -0.376 4.178 4.556 -0.003 0.000 0.289 93 H C -0.973 174.449 175.328 0.157 0.000 1.142 93 H CA 1.380 57.444 56.048 0.027 0.000 1.158 93 H CB -1.625 28.132 29.762 -0.009 0.000 1.325 93 H HN -0.105 8.193 8.280 0.030 0.000 0.366 94 H N -5.390 113.710 119.070 0.050 0.000 3.010 94 H HA -0.468 4.115 4.556 0.045 0.000 0.272 94 H C -2.256 173.169 175.328 0.162 0.000 1.151 94 H CA 1.775 57.858 56.048 0.059 0.000 1.159 94 H CB -0.843 28.904 29.762 -0.024 0.000 1.295 94 H HN 0.134 8.449 8.280 0.136 0.046 0.344 95 H N 0.634 119.746 119.070 0.070 0.000 2.604 95 H HA 0.137 4.710 4.556 0.028 0.000 0.306 95 H C -1.707 173.597 175.328 -0.039 0.000 1.075 95 H CA 0.572 56.633 56.048 0.022 0.000 1.357 95 H CB 0.444 30.224 29.762 0.030 0.000 1.426 95 H HN -0.205 8.063 8.280 0.295 0.188 0.470 96 H N 5.916 124.661 119.070 -0.541 0.000 2.981 96 H HA 0.106 4.382 4.556 -0.466 0.000 0.327 96 H C -1.662 173.204 175.328 -0.769 0.000 1.342 96 H CA -1.018 54.717 56.048 -0.521 0.000 1.123 96 H CB 2.961 32.528 29.762 -0.324 0.000 1.851 96 H HN 0.109 8.066 8.280 -0.538 0.000 0.531 97 H N -0.548 117.762 119.070 -1.268 0.000 2.629 97 H HA 0.202 4.489 4.556 -0.450 0.000 0.357 97 H C -0.485 174.371 175.328 -0.786 0.000 1.121 97 H CA 0.301 55.908 56.048 -0.735 0.000 1.406 97 H CB 0.685 30.085 29.762 -0.603 0.000 1.456 97 H HN 0.219 6.865 8.280 -2.724 0.000 0.579 98 H N 0.000 119.120 119.070 0.083 0.000 2.539 98 H HA 0.000 4.621 4.556 0.109 0.000 0.296 98 H CA 0.000 56.092 56.048 0.073 0.000 1.023 98 H CB 0.000 29.781 29.762 0.032 0.000 1.292 98 H HN 0.000 8.300 8.280 0.034 0.000 0.496