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 2i9s_1_A DATA FIRST_RESID 1 DATA SEQUENCE GPGKPESILK MTKKGKTLMM FVTVSGNPTE KETEEITSLW QGSLFNANYD DATA SEQUENCE VQRFIVGSDR AIFMLRDGSY AWEIKDFLVS QDRCAEVTLE GQMYPGK 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 3.959 3.960 -0.002 0.000 0.244 1 G C 0.000 174.899 174.900 -0.001 0.000 0.946 1 G CA 0.000 45.094 45.100 -0.011 0.000 0.502 2 P HA 0.082 4.507 4.420 0.007 0.000 0.230 2 P C 0.352 177.654 177.300 0.004 0.000 1.158 2 P CA 0.478 63.582 63.100 0.005 0.000 0.769 2 P CB 0.074 31.777 31.700 0.005 0.000 0.807 3 G N -1.976 106.825 108.800 0.002 0.000 3.314 3 G HA2 -0.009 3.946 3.960 -0.009 0.000 0.238 3 G HA3 -0.009 3.947 3.960 -0.007 0.000 0.238 3 G C -1.029 173.865 174.900 -0.011 0.000 1.184 3 G CA -0.681 44.416 45.100 -0.006 0.000 0.806 3 G HN 0.239 8.466 8.290 0.003 0.064 0.536 4 K N 1.163 121.571 120.400 0.013 0.000 2.368 4 K HA 0.194 4.529 4.320 0.024 0.000 0.282 4 K C -2.103 174.499 176.600 0.003 0.000 1.035 4 K CA -2.432 53.883 56.287 0.046 0.000 0.973 4 K CB -0.389 32.188 32.500 0.129 0.000 0.957 4 K HN -0.890 7.281 8.250 0.018 0.090 0.474 5 P HA 0.059 4.413 4.420 -0.111 0.000 0.271 5 P C -0.899 176.385 177.300 -0.027 0.000 1.380 5 P CA -0.178 62.820 63.100 -0.170 0.000 0.992 5 P CB -0.208 31.228 31.700 -0.441 0.000 1.230 6 E N 4.480 124.696 120.200 0.026 0.000 2.299 6 E HA -0.210 4.221 4.350 0.135 0.000 0.193 6 E C 1.267 177.893 176.600 0.044 0.000 0.998 6 E CA 2.499 58.941 56.400 0.069 0.000 0.851 6 E CB -0.232 29.496 29.700 0.046 0.000 0.795 6 E HN -0.238 8.124 8.360 0.002 0.000 0.492 7 S N 0.963 116.666 115.700 0.005 0.000 2.359 7 S HA -0.306 4.166 4.470 0.003 0.000 0.222 7 S C 1.987 176.595 174.600 0.013 0.000 1.038 7 S CA 3.292 61.490 58.200 -0.002 0.000 1.051 7 S CB -0.691 62.493 63.200 -0.026 0.000 0.944 7 S HN 0.285 8.544 8.310 -0.016 0.041 0.433 8 I N -2.146 118.426 120.570 0.004 0.000 2.252 8 I HA -0.243 3.945 4.170 0.030 0.000 0.245 8 I C 1.634 177.820 176.117 0.115 0.000 1.102 8 I CA 2.869 64.194 61.300 0.040 0.000 1.385 8 I CB -0.724 37.278 38.000 0.004 0.000 1.064 8 I HN -0.253 7.932 8.210 -0.042 0.000 0.414 9 L N -2.275 119.063 121.223 0.192 0.000 2.109 9 L HA -0.125 4.319 4.340 0.174 0.000 0.207 9 L C 1.558 178.470 176.870 0.071 0.000 1.086 9 L CA 3.204 58.151 54.840 0.180 0.000 0.760 9 L CB -0.341 41.852 42.059 0.223 0.000 0.910 9 L HN -0.746 7.607 8.230 0.205 0.000 0.437 10 K N -1.472 118.961 120.400 0.055 0.000 2.228 10 K HA -0.101 4.225 4.320 0.011 0.000 0.202 10 K C 1.827 178.438 176.600 0.018 0.000 1.051 10 K CA 1.930 58.231 56.287 0.023 0.000 0.960 10 K CB -0.545 31.965 32.500 0.017 0.000 0.743 10 K HN -0.089 8.203 8.250 0.069 0.000 0.458 11 M N -0.209 119.405 119.600 0.024 0.000 2.288 11 M HA -0.098 4.388 4.480 0.010 0.000 0.266 11 M C 1.134 177.445 176.300 0.018 0.000 1.072 11 M CA 2.145 57.455 55.300 0.016 0.000 1.132 11 M CB 0.393 33.000 32.600 0.012 0.000 1.386 11 M HN -0.040 8.271 8.290 0.034 0.000 0.432 12 T N -1.402 113.170 114.554 0.030 0.000 2.852 12 T HA -0.170 4.193 4.350 0.022 0.000 0.256 12 T C -0.015 174.693 174.700 0.014 0.000 1.038 12 T CA 1.604 63.721 62.100 0.028 0.000 1.141 12 T CB 0.604 69.500 68.868 0.047 0.000 0.869 12 T HN -0.359 7.907 8.240 0.043 0.000 0.439 13 K N -0.657 119.748 120.400 0.009 0.000 2.035 13 K HA -0.448 3.922 4.320 -0.022 -0.063 0.469 13 K C -0.312 176.279 176.600 -0.016 0.000 1.683 13 K CA 1.186 57.467 56.287 -0.011 0.000 0.931 13 K CB -1.056 31.438 32.500 -0.011 0.000 1.373 13 K HN -0.154 8.107 8.250 0.019 0.000 0.781 14 K N -2.099 118.287 120.400 -0.023 0.000 3.209 14 K HA -0.275 4.032 4.320 -0.021 0.000 0.289 14 K C -0.317 176.267 176.600 -0.027 0.000 1.191 14 K CA 0.502 56.777 56.287 -0.020 0.000 0.851 14 K CB -1.764 30.730 32.500 -0.009 0.000 1.242 14 K HN 0.324 8.558 8.250 -0.027 0.000 0.480 15 G N -4.062 104.709 108.800 -0.049 0.000 2.367 15 G HA2 -0.493 3.517 3.960 -0.108 0.000 0.295 15 G HA3 -0.493 3.435 3.960 -0.053 0.000 0.295 15 G C -1.233 173.644 174.900 -0.037 0.000 1.019 15 G CA 0.284 45.345 45.100 -0.064 0.000 1.224 15 G HN -0.057 8.170 8.290 -0.059 0.028 0.510 16 K N 0.238 120.621 120.400 -0.029 0.000 2.312 16 K HA -0.092 4.229 4.320 0.003 0.000 0.287 16 K C 0.066 176.661 176.600 -0.007 0.000 1.062 16 K CA -0.849 55.436 56.287 -0.003 0.000 0.934 16 K CB 0.467 32.978 32.500 0.019 0.000 1.027 16 K HN -0.402 7.828 8.250 -0.033 0.000 0.478 17 T N 7.002 121.559 114.554 0.005 0.000 2.784 17 T HA -0.199 4.325 4.350 -0.006 -0.178 0.291 17 T C -0.670 174.039 174.700 0.014 0.000 0.942 17 T CA 1.300 63.404 62.100 0.007 0.000 1.161 17 T CB -0.046 68.836 68.868 0.024 0.000 0.885 17 T HN 0.211 8.458 8.240 0.011 0.000 0.534 18 L N 9.136 130.352 121.223 -0.012 0.000 2.343 18 L HA 0.409 4.777 4.340 0.045 0.000 0.278 18 L C -2.300 174.537 176.870 -0.055 0.000 0.996 18 L CA -1.652 53.189 54.840 0.001 0.000 0.831 18 L CB 2.200 44.271 42.059 0.020 0.000 1.232 18 L HN 1.043 9.139 8.230 -0.044 0.107 0.413 19 M N 4.173 123.770 119.600 -0.005 0.000 2.180 19 M HA 0.248 4.694 4.480 -0.057 0.000 0.358 19 M C -1.952 174.335 176.300 -0.021 0.000 1.233 19 M CA -0.052 55.244 55.300 -0.006 0.000 1.114 19 M CB 1.408 34.056 32.600 0.080 0.000 1.594 19 M HN 0.202 8.803 8.290 0.035 -0.290 0.467 20 M N 3.556 123.097 119.600 -0.098 0.000 2.190 20 M HA 0.407 5.068 4.480 0.067 -0.141 0.312 20 M C -2.314 174.122 176.300 0.227 0.000 0.990 20 M CA -1.109 54.181 55.300 -0.017 0.000 0.927 20 M CB 3.923 36.331 32.600 -0.320 0.000 1.571 20 M HN -0.011 8.071 8.290 -0.177 0.102 0.427 21 F N 7.864 127.885 119.950 0.119 0.000 2.411 21 F HA 0.411 5.043 4.527 0.175 0.000 0.350 21 F C -2.798 173.114 175.800 0.187 0.000 1.114 21 F CA -1.663 56.428 58.000 0.152 0.000 1.135 21 F CB 2.476 41.540 39.000 0.106 0.000 1.120 21 F HN 0.467 8.984 8.300 0.362 0.000 0.495 22 V N 7.613 127.580 119.914 0.088 0.000 2.540 22 V HA 0.844 5.264 4.120 0.259 -0.145 0.302 22 V C -1.775 174.288 176.094 -0.052 0.000 1.035 22 V CA -2.815 59.567 62.300 0.136 0.000 0.873 22 V CB 3.225 35.175 31.823 0.212 0.000 0.992 22 V HN 0.958 9.062 8.190 -0.144 0.000 0.428 23 T N 10.577 125.181 114.554 0.083 0.000 2.799 23 T HA 0.332 4.737 4.350 -0.054 -0.087 0.286 23 T C -2.040 172.683 174.700 0.039 0.000 0.973 23 T CA 0.684 62.815 62.100 0.051 0.000 1.035 23 T CB 0.809 69.771 68.868 0.157 0.000 0.932 23 T HN 0.702 8.940 8.240 0.181 0.110 0.469 24 V N 7.211 127.120 119.914 -0.010 0.000 2.577 24 V HA 0.550 4.827 4.120 0.021 -0.145 0.303 24 V C -2.624 173.456 176.094 -0.022 0.000 1.042 24 V CA -2.566 59.722 62.300 -0.020 0.000 0.872 24 V CB 2.579 34.344 31.823 -0.098 0.000 0.998 24 V HN 0.735 8.772 8.190 -0.032 0.133 0.423 25 S N 7.499 123.197 115.700 -0.004 0.000 3.025 25 S HA 0.415 5.003 4.470 -0.015 -0.128 0.251 25 S C 0.323 174.921 174.600 -0.003 0.000 0.954 25 S CA -1.053 57.145 58.200 -0.003 0.000 1.092 25 S CB 0.039 63.248 63.200 0.015 0.000 1.079 25 S HN -0.084 8.375 8.310 0.009 -0.144 0.543 26 G N 1.654 110.448 108.800 -0.011 0.000 2.432 26 G HA2 -0.294 3.669 3.960 0.004 0.000 0.219 26 G HA3 -0.294 3.769 3.960 -0.010 -0.108 0.219 26 G C -1.242 173.649 174.900 -0.015 0.000 1.135 26 G CA 0.935 46.031 45.100 -0.007 0.000 0.767 26 G HN -0.334 7.945 8.290 -0.020 0.000 0.550 27 N N -1.911 116.773 118.700 -0.027 0.000 2.407 27 N HA 0.363 5.092 4.740 -0.018 0.000 0.277 27 N C -1.284 174.212 175.510 -0.024 0.000 0.995 27 N CA -2.296 50.738 53.050 -0.026 0.000 0.903 27 N CB 2.115 40.580 38.487 -0.038 0.000 1.218 27 N HN -0.585 7.772 8.380 -0.038 0.000 0.487 28 P HA 0.256 4.672 4.420 -0.006 0.000 0.259 28 P C -1.515 175.778 177.300 -0.011 0.000 1.480 28 P CA 0.075 63.170 63.100 -0.008 0.000 0.842 28 P CB -1.052 30.648 31.700 -0.001 0.000 1.513 29 T N -4.416 110.126 114.554 -0.021 0.000 2.565 29 T HA 0.145 4.486 4.350 -0.016 0.000 0.266 29 T C -0.472 174.207 174.700 -0.035 0.000 0.905 29 T CA -2.355 59.732 62.100 -0.023 0.000 1.122 29 T CB 2.352 71.207 68.868 -0.022 0.000 1.437 29 T HN -0.544 7.542 8.240 -0.027 0.138 0.506 30 E N 0.065 120.243 120.200 -0.037 0.000 2.476 30 E HA -0.095 4.220 4.350 -0.057 0.000 0.191 30 E C 0.568 177.131 176.600 -0.062 0.000 1.064 30 E CA 0.939 57.309 56.400 -0.050 0.000 0.866 30 E CB -0.685 28.991 29.700 -0.041 0.000 0.952 30 E HN 0.263 8.605 8.360 -0.030 0.000 0.492 31 K N 0.398 120.764 120.400 -0.056 0.000 2.103 31 K HA -0.211 4.271 4.320 -0.062 -0.199 0.204 31 K C 1.853 178.399 176.600 -0.089 0.000 1.052 31 K CA 3.222 59.472 56.287 -0.062 0.000 0.945 31 K CB -0.072 32.400 32.500 -0.047 0.000 0.722 31 K HN -0.461 7.688 8.250 -0.046 0.074 0.443 32 E N -2.004 118.139 120.200 -0.095 0.000 2.072 32 E HA -0.172 4.094 4.350 -0.140 0.000 0.190 32 E C 2.009 178.492 176.600 -0.195 0.000 0.982 32 E CA 2.986 59.304 56.400 -0.136 0.000 0.803 32 E CB -0.776 28.858 29.700 -0.110 0.000 0.755 32 E HN -0.040 8.274 8.360 -0.077 0.000 0.453 33 T N 1.841 116.301 114.554 -0.156 0.000 2.592 33 T HA -0.478 3.757 4.350 -0.191 0.000 0.267 33 T C 2.184 176.781 174.700 -0.172 0.000 1.060 33 T CA 5.567 67.570 62.100 -0.161 0.000 1.167 33 T CB -0.330 68.475 68.868 -0.105 0.000 0.863 33 T HN -0.286 7.882 8.240 -0.119 0.000 0.431 34 E N 1.247 121.369 120.200 -0.130 0.000 2.051 34 E HA -0.277 4.013 4.350 -0.100 0.000 0.192 34 E C 2.311 178.822 176.600 -0.149 0.000 0.991 34 E CA 2.509 58.841 56.400 -0.113 0.000 0.799 34 E CB -0.611 29.043 29.700 -0.077 0.000 0.748 34 E HN 0.472 8.646 8.360 -0.109 0.120 0.449 35 E N 0.541 120.637 120.200 -0.172 0.000 2.033 35 E HA -0.304 3.961 4.350 -0.141 0.000 0.199 35 E C 2.386 178.782 176.600 -0.340 0.000 1.011 35 E CA 2.614 58.895 56.400 -0.199 0.000 0.815 35 E CB -0.345 29.244 29.700 -0.185 0.000 0.755 35 E HN -0.428 7.839 8.360 -0.154 0.000 0.451 36 I N -1.698 118.549 120.570 -0.537 0.000 2.202 36 I HA -0.406 2.869 4.170 -1.492 0.000 0.242 36 I C 2.228 177.972 176.117 -0.621 0.000 1.091 36 I CA 4.148 64.823 61.300 -1.042 0.000 1.368 36 I CB -0.054 37.143 38.000 -1.337 0.000 1.058 36 I HN 0.390 8.336 8.210 -0.441 0.000 0.410 37 T N 0.799 115.155 114.554 -0.330 0.000 2.674 37 T HA -0.373 3.917 4.350 -0.101 0.000 0.265 37 T C 2.279 176.938 174.700 -0.068 0.000 1.039 37 T CA 4.598 66.613 62.100 -0.141 0.000 1.150 37 T CB -0.657 68.159 68.868 -0.086 0.000 0.864 37 T HN 0.598 8.535 8.240 -0.313 0.115 0.427 38 S N 2.913 118.565 115.700 -0.080 0.000 2.371 38 S HA -0.121 4.341 4.470 -0.013 0.000 0.224 38 S C 2.371 176.971 174.600 -0.001 0.000 1.029 38 S CA 3.404 61.585 58.200 -0.033 0.000 0.978 38 S CB -0.445 62.733 63.200 -0.037 0.000 0.833 38 S HN -0.205 8.037 8.310 -0.113 0.000 0.466 39 L N 1.776 122.987 121.223 -0.021 0.000 2.072 39 L HA -0.190 4.181 4.340 0.051 0.000 0.205 39 L C 1.228 178.227 176.870 0.214 0.000 1.079 39 L CA 3.295 58.174 54.840 0.065 0.000 0.752 39 L CB -0.123 41.969 42.059 0.055 0.000 0.906 39 L HN -0.232 7.937 8.230 -0.101 0.000 0.436 40 W N -1.583 119.688 121.300 -0.049 0.000 2.463 40 W HA 0.144 4.762 4.660 -0.070 0.000 0.316 40 W C 2.614 179.114 176.519 -0.033 0.000 1.170 40 W CA 1.095 58.408 57.345 -0.054 0.000 1.355 40 W CB -1.387 28.036 29.460 -0.062 0.000 1.159 40 W HN 0.427 8.540 8.180 0.079 0.114 0.487 41 Q N -1.057 118.877 119.800 0.223 0.000 2.291 41 Q HA -0.231 4.200 4.340 0.151 0.000 0.205 41 Q C 2.837 178.902 176.000 0.107 0.000 0.970 41 Q CA 2.968 58.849 55.803 0.130 0.000 0.876 41 Q CB -1.263 27.510 28.738 0.059 0.000 0.935 41 Q HN 0.062 8.342 8.270 0.182 0.099 0.455 42 G N 0.673 109.530 108.800 0.094 0.000 2.433 42 G HA2 -0.351 3.666 3.960 0.095 0.000 0.216 42 G HA3 -0.351 3.739 3.960 0.066 -0.091 0.216 42 G C 1.175 176.130 174.900 0.090 0.000 1.186 42 G CA 2.060 47.213 45.100 0.088 0.000 0.779 42 G HN 0.060 8.397 8.290 0.090 0.008 0.543 43 S N 2.702 118.439 115.700 0.061 0.000 2.428 43 S HA -0.214 4.236 4.470 -0.032 0.000 0.230 43 S C 2.255 176.834 174.600 -0.035 0.000 1.014 43 S CA 3.454 61.649 58.200 -0.009 0.000 0.957 43 S CB -0.246 62.929 63.200 -0.041 0.000 0.784 43 S HN -0.294 8.068 8.310 0.086 0.000 0.499 44 L N 1.353 122.602 121.223 0.044 0.000 2.131 44 L HA -0.326 4.049 4.340 0.059 0.000 0.210 44 L C 1.584 178.489 176.870 0.059 0.000 1.092 44 L CA 3.079 57.960 54.840 0.067 0.000 0.759 44 L CB -0.653 41.477 42.059 0.118 0.000 0.903 44 L HN 0.700 8.768 8.230 0.089 0.215 0.435 45 F N -0.659 119.249 119.950 -0.069 0.000 2.530 45 F HA 0.030 4.510 4.527 -0.078 0.000 0.292 45 F C 1.264 176.995 175.800 -0.115 0.000 1.109 45 F CA 0.998 58.950 58.000 -0.080 0.000 1.450 45 F CB 1.436 40.406 39.000 -0.051 0.000 1.114 45 F HN -0.107 8.211 8.300 0.203 0.103 0.560 46 N N 0.701 119.328 118.700 -0.120 0.000 2.309 46 N HA -0.248 4.353 4.740 -0.232 0.000 0.182 46 N C 1.267 176.591 175.510 -0.310 0.000 1.018 46 N CA 2.244 55.175 53.050 -0.197 0.000 0.876 46 N CB 0.194 38.630 38.487 -0.086 0.000 0.972 46 N HN -0.058 8.134 8.380 0.009 0.194 0.434 47 A N -2.971 119.611 122.820 -0.397 0.000 2.337 47 A HA 0.186 4.249 4.320 -0.428 0.000 0.227 47 A C -1.580 175.558 177.584 -0.743 0.000 1.259 47 A CA -0.518 51.166 52.037 -0.587 0.000 0.870 47 A CB -0.323 18.215 19.000 -0.771 0.000 0.927 47 A HN -0.059 7.771 8.150 -0.342 0.115 0.497 48 N N -4.090 114.268 118.700 -0.570 0.000 2.714 48 N HA -0.498 3.991 4.740 -0.608 -0.115 0.252 48 N C -0.912 174.447 175.510 -0.252 0.000 1.014 48 N CA 0.881 53.651 53.050 -0.467 0.000 0.735 48 N CB -2.671 35.603 38.487 -0.355 0.000 0.924 48 N HN -0.535 7.284 8.380 -0.543 0.235 0.540 49 Y N -2.563 117.654 120.300 -0.138 0.000 2.354 49 Y HA -0.064 4.487 4.550 0.002 0.000 0.322 49 Y C 0.040 175.935 175.900 -0.008 0.000 1.253 49 Y CA -0.904 57.131 58.100 -0.108 0.000 1.272 49 Y CB 0.749 38.949 38.460 -0.432 0.000 1.255 49 Y HN -0.703 7.447 8.280 -0.217 0.000 0.500 50 D N 2.281 122.858 120.400 0.294 0.000 2.499 50 D HA 0.191 4.943 4.640 0.186 0.000 0.225 50 D C -1.508 174.906 176.300 0.189 0.000 1.124 50 D CA -0.725 53.406 54.000 0.218 0.000 0.938 50 D CB -0.432 40.482 40.800 0.190 0.000 1.014 50 D HN -0.053 8.600 8.370 0.472 0.000 0.517 51 V N -1.318 118.670 119.914 0.123 0.000 3.206 51 V HA 0.734 4.984 4.120 0.057 -0.096 0.305 51 V C -1.719 174.369 176.094 -0.010 0.000 1.257 51 V CA -2.781 59.550 62.300 0.051 0.000 1.057 51 V CB 3.614 35.438 31.823 0.001 0.000 1.075 51 V HN -0.721 7.555 8.190 0.144 0.000 0.443 52 Q N 0.374 120.114 119.800 -0.100 0.000 2.292 52 Q HA 0.394 4.528 4.340 -0.343 0.000 0.270 52 Q C -1.790 173.911 176.000 -0.498 0.000 1.024 52 Q CA -0.560 55.045 55.803 -0.330 0.000 0.768 52 Q CB 3.968 32.551 28.738 -0.258 0.000 1.250 52 Q HN 0.539 8.766 8.270 -0.072 0.000 0.447 53 R N 1.921 122.035 120.500 -0.643 0.000 2.628 53 R HA 0.212 4.463 4.340 -0.240 -0.055 0.288 53 R C -1.349 174.665 176.300 -0.476 0.000 0.980 53 R CA -0.741 55.137 56.100 -0.370 0.000 0.891 53 R CB 2.424 32.699 30.300 -0.043 0.000 1.188 53 R HN 0.404 8.256 8.270 -0.698 0.000 0.450 54 F N 0.844 120.831 119.950 0.063 0.000 2.588 54 F HA 0.254 4.789 4.527 0.014 0.000 0.314 54 F C -0.769 175.026 175.800 -0.010 0.000 1.069 54 F CA -1.868 56.145 58.000 0.021 0.000 0.931 54 F CB 4.762 43.775 39.000 0.022 0.000 1.260 54 F HN 0.144 8.384 8.300 0.075 0.105 0.465 55 I N 2.176 122.875 120.570 0.216 0.000 2.308 55 I HA -0.029 4.155 4.170 0.024 0.000 0.293 55 I C 0.180 176.328 176.117 0.052 0.000 1.078 55 I CA 0.984 62.329 61.300 0.074 0.000 1.292 55 I CB -0.534 37.489 38.000 0.039 0.000 1.423 55 I HN 0.399 8.780 8.210 0.285 0.000 0.493 56 V N 3.318 123.233 119.914 0.002 0.000 3.645 56 V HA 0.540 4.659 4.120 -0.002 0.000 0.275 56 V C -0.148 175.926 176.094 -0.033 0.000 1.356 56 V CA -1.018 61.273 62.300 -0.016 0.000 1.051 56 V CB 0.975 32.785 31.823 -0.022 0.000 0.828 56 V HN 0.074 8.242 8.190 -0.035 0.000 0.441 57 G N -0.287 108.480 108.800 -0.056 0.000 2.322 57 G HA2 -0.057 3.891 3.960 -0.019 0.000 0.295 57 G HA3 -0.057 3.891 3.960 -0.019 0.000 0.295 57 G C -2.347 172.525 174.900 -0.047 0.000 1.369 57 G CA 0.001 45.080 45.100 -0.035 0.000 0.821 57 G HN -0.508 7.737 8.290 -0.076 0.000 0.536 58 S N 2.209 117.893 115.700 -0.027 0.000 2.466 58 S HA -0.197 4.249 4.470 -0.040 0.000 0.286 58 S C 0.087 174.668 174.600 -0.031 0.000 1.221 58 S CA 1.830 60.012 58.200 -0.029 0.000 1.091 58 S CB -0.159 63.032 63.200 -0.014 0.000 0.956 58 S HN 0.308 8.611 8.310 -0.012 0.000 0.501 59 D N 3.332 123.701 120.400 -0.051 0.000 3.099 59 D HA -0.480 4.231 4.640 -0.064 -0.110 0.213 59 D C -2.145 174.113 176.300 -0.071 0.000 1.121 59 D CA 1.686 55.657 54.000 -0.048 0.000 0.951 59 D CB -0.493 40.298 40.800 -0.015 0.000 1.102 59 D HN 1.000 9.330 8.370 -0.066 0.000 0.423 60 R N -1.813 118.616 120.500 -0.119 0.000 2.532 60 R HA 0.785 5.130 4.340 -0.292 -0.180 0.297 60 R C -1.950 174.212 176.300 -0.231 0.000 0.984 60 R CA -1.011 54.941 56.100 -0.245 0.000 0.884 60 R CB 3.125 33.254 30.300 -0.286 0.000 1.182 60 R HN -0.333 7.728 8.270 -0.101 0.148 0.442 61 A N 3.379 126.048 122.820 -0.252 0.000 2.532 61 A HA 1.075 5.473 4.320 -0.081 -0.126 0.290 61 A C -2.598 174.951 177.584 -0.058 0.000 1.143 61 A CA -2.382 49.585 52.037 -0.117 0.000 0.728 61 A CB 4.566 23.510 19.000 -0.093 0.000 1.317 61 A HN 1.134 8.980 8.150 -0.331 0.105 0.414 62 I N -6.404 114.223 120.570 0.096 0.000 2.994 62 I HA 0.993 5.436 4.170 0.275 -0.108 0.306 62 I C -2.432 173.880 176.117 0.325 0.000 1.195 62 I CA -2.295 59.138 61.300 0.222 0.000 1.001 62 I CB 4.747 42.877 38.000 0.217 0.000 1.244 62 I HN 0.348 8.621 8.210 0.105 0.000 0.437 63 F N 0.712 120.695 119.950 0.054 0.000 2.577 63 F HA 0.526 5.032 4.527 -0.035 0.000 0.344 63 F C -2.351 173.448 175.800 -0.001 0.000 1.145 63 F CA -2.961 55.041 58.000 0.004 0.000 0.996 63 F CB 1.339 40.337 39.000 -0.002 0.000 1.248 63 F HN 0.316 8.972 8.300 0.594 0.000 0.447 64 M N 7.902 127.465 119.600 -0.061 0.000 2.151 64 M HA 0.296 4.776 4.480 -0.167 -0.100 0.349 64 M C -1.717 174.516 176.300 -0.111 0.000 1.284 64 M CA -0.893 54.346 55.300 -0.101 0.000 1.173 64 M CB 1.462 34.069 32.600 0.011 0.000 1.469 64 M HN 0.996 9.165 8.290 -0.026 0.106 0.439 65 L N 2.291 123.395 121.223 -0.198 0.000 2.343 65 L HA 0.472 4.825 4.340 0.021 0.000 0.275 65 L C -1.903 174.967 176.870 -0.000 0.000 1.056 65 L CA -1.332 53.467 54.840 -0.069 0.000 0.804 65 L CB 1.179 43.167 42.059 -0.118 0.000 1.203 65 L HN 0.754 8.803 8.230 -0.302 0.000 0.440 66 R N 3.646 124.212 120.500 0.110 0.000 2.342 66 R HA 0.143 4.479 4.340 -0.006 0.000 0.179 66 R C 0.555 176.812 176.300 -0.071 0.000 0.989 66 R CA 0.733 56.852 56.100 0.032 0.000 1.125 66 R CB 1.137 31.473 30.300 0.060 0.000 1.211 66 R HN 0.008 8.465 8.270 0.310 0.000 0.568 67 D N -0.814 119.491 120.400 -0.158 0.000 2.397 67 D HA -0.243 4.292 4.640 -0.176 0.000 0.219 67 D C 0.153 176.222 176.300 -0.385 0.000 0.975 67 D CA 2.335 56.130 54.000 -0.341 0.000 0.940 67 D CB -0.166 40.310 40.800 -0.540 0.000 0.884 67 D HN -0.449 7.931 8.370 0.017 0.000 0.505 68 G N -4.184 104.395 108.800 -0.368 0.000 2.258 68 G HA2 -0.256 3.578 3.960 -0.210 0.000 0.274 68 G HA3 -0.256 3.608 3.960 -0.160 0.000 0.274 68 G C -1.096 173.614 174.900 -0.317 0.000 1.021 68 G CA 0.644 45.587 45.100 -0.262 0.000 0.798 68 G HN -0.652 7.357 8.290 -0.305 0.098 0.507 69 S N -2.607 112.742 115.700 -0.585 0.000 2.828 69 S HA 0.288 4.615 4.470 -0.239 0.000 0.240 69 S C -1.017 173.329 174.600 -0.423 0.000 0.912 69 S CA -1.063 56.878 58.200 -0.432 0.000 1.100 69 S CB 0.771 63.758 63.200 -0.355 0.000 1.271 69 S HN -0.186 7.500 8.310 -0.986 0.033 0.476 70 Y N -4.136 115.982 120.300 -0.304 0.000 3.073 70 Y HA 0.104 4.476 4.550 -0.297 0.000 0.324 70 Y C -0.924 174.722 175.900 -0.422 0.000 0.936 70 Y CA -0.617 57.254 58.100 -0.381 0.000 1.139 70 Y CB -1.373 36.735 38.460 -0.586 0.000 1.418 70 Y HN -0.289 7.795 8.280 -0.327 0.000 0.560 71 A N 1.554 124.180 122.820 -0.323 0.000 1.929 71 A HA -0.077 4.194 4.320 -0.081 0.000 0.216 71 A C 1.178 178.441 177.584 -0.536 0.000 1.176 71 A CA 2.493 54.197 52.037 -0.554 0.000 0.628 71 A CB -0.544 17.626 19.000 -1.383 0.000 0.816 71 A HN -0.135 7.727 8.150 -0.479 0.000 0.444 72 W N -5.526 115.798 121.300 0.041 0.000 3.003 72 W HA -0.030 4.648 4.660 0.031 0.000 0.257 72 W C 1.224 177.641 176.519 -0.169 0.000 1.308 72 W CA 2.020 59.350 57.345 -0.026 0.000 1.529 72 W CB -0.435 29.017 29.460 -0.014 0.000 1.115 72 W HN -0.001 7.991 8.180 -0.315 0.000 0.659 73 E N 1.977 122.072 120.200 -0.176 0.000 2.107 73 E HA -0.301 3.838 4.350 -0.352 0.000 0.191 73 E C 1.786 177.789 176.600 -0.995 0.000 0.982 73 E CA 3.470 59.603 56.400 -0.446 0.000 0.809 73 E CB -0.225 29.263 29.700 -0.354 0.000 0.756 73 E HN -0.311 7.930 8.360 -0.146 0.031 0.459 74 I N -0.670 119.465 120.570 -0.726 0.000 2.286 74 I HA -0.489 2.944 4.170 -1.229 0.000 0.248 74 I C 1.554 177.285 176.117 -0.643 0.000 1.115 74 I CA 3.735 64.578 61.300 -0.763 0.000 1.392 74 I CB -0.344 37.388 38.000 -0.447 0.000 1.065 74 I HN -0.778 7.079 8.210 -0.425 0.097 0.418 75 K N 0.074 120.282 120.400 -0.318 0.000 2.063 75 K HA -0.466 3.794 4.320 -0.101 0.000 0.208 75 K C 1.651 178.176 176.600 -0.125 0.000 1.048 75 K CA 3.987 60.229 56.287 -0.075 0.000 0.928 75 K CB -0.427 32.249 32.500 0.293 0.000 0.713 75 K HN -0.137 7.901 8.250 -0.195 0.095 0.442 76 D N -0.705 119.563 120.400 -0.220 0.000 2.104 76 D HA -0.265 4.336 4.640 -0.066 0.000 0.194 76 D C 2.387 178.617 176.300 -0.118 0.000 0.994 76 D CA 3.774 57.671 54.000 -0.172 0.000 0.830 76 D CB -0.179 40.492 40.800 -0.215 0.000 0.959 76 D HN -0.468 7.664 8.370 -0.267 0.078 0.452 77 F N -0.901 118.937 119.950 -0.186 0.000 2.126 77 F HA -0.369 4.057 4.527 -0.168 0.000 0.299 77 F C 2.201 177.865 175.800 -0.227 0.000 1.096 77 F CA 2.420 60.258 58.000 -0.268 0.000 1.255 77 F CB -0.848 37.846 39.000 -0.510 0.000 0.997 77 F HN -0.403 7.329 8.300 -0.833 0.068 0.479 78 L N -2.642 118.517 121.223 -0.108 0.000 1.956 78 L HA -0.439 4.170 4.340 0.449 0.000 0.216 78 L C 2.135 179.124 176.870 0.199 0.000 1.073 78 L CA 3.283 58.202 54.840 0.132 0.000 0.762 78 L CB -0.897 41.228 42.059 0.111 0.000 0.889 78 L HN -0.004 8.010 8.230 -0.239 0.073 0.433 79 V N -6.447 113.532 119.914 0.108 0.000 3.380 79 V HA 0.026 4.408 4.120 0.126 -0.187 0.268 79 V C 1.073 177.223 176.094 0.094 0.000 1.168 79 V CA 0.848 63.210 62.300 0.103 0.000 1.156 79 V CB -1.142 30.727 31.823 0.078 0.000 0.785 79 V HN -0.259 7.965 8.190 0.057 0.000 0.487 80 S N -1.149 114.611 115.700 0.101 0.000 2.478 80 S HA -0.081 4.436 4.470 0.078 0.000 0.222 80 S C 0.838 175.510 174.600 0.121 0.000 1.008 80 S CA 2.432 60.691 58.200 0.098 0.000 0.928 80 S CB 0.464 63.723 63.200 0.099 0.000 0.781 80 S HN -0.326 7.908 8.310 0.096 0.133 0.518 81 Q N -1.696 118.215 119.800 0.185 0.000 2.477 81 Q HA 0.122 4.556 4.340 0.156 0.000 0.252 81 Q C 1.155 177.281 176.000 0.210 0.000 0.869 81 Q CA 1.046 56.987 55.803 0.230 0.000 0.969 81 Q CB 2.002 30.956 28.738 0.361 0.000 1.144 81 Q HN -0.221 7.994 8.270 0.208 0.180 0.577 82 D N -2.134 118.407 120.400 0.236 0.000 2.344 82 D HA -0.073 4.580 4.640 0.021 0.000 0.242 82 D C 0.188 176.524 176.300 0.060 0.000 1.159 82 D CA -0.102 53.959 54.000 0.102 0.000 0.859 82 D CB -0.190 40.677 40.800 0.112 0.000 0.925 82 D HN 0.378 8.807 8.370 0.302 0.121 0.510 83 R N -1.428 119.112 120.500 0.067 0.000 1.478 83 R HA -0.432 3.939 4.340 0.052 0.000 0.042 83 R C -2.347 173.994 176.300 0.067 0.000 0.955 83 R CA 2.527 58.660 56.100 0.054 0.000 1.937 83 R CB -0.785 29.535 30.300 0.034 0.000 0.236 83 R HN 0.247 8.468 8.270 0.076 0.094 0.725 84 C N -4.907 114.434 119.300 0.067 0.000 2.673 84 C HA 0.159 4.930 4.460 0.097 -0.253 0.361 84 C C -0.977 174.054 174.990 0.068 0.000 0.857 84 C CA -1.174 57.890 59.018 0.076 0.000 1.255 84 C CB 0.381 28.160 27.740 0.066 0.000 1.523 84 C HN -0.284 8.022 8.230 0.057 -0.042 0.489 85 A N 5.735 128.601 122.820 0.076 0.000 2.182 85 A HA 0.310 4.668 4.320 0.064 0.000 0.222 85 A C -1.494 176.144 177.584 0.089 0.000 1.904 85 A CA 0.570 52.650 52.037 0.073 0.000 0.808 85 A CB 1.695 20.732 19.000 0.061 0.000 1.404 85 A HN 0.754 9.432 8.150 0.085 -0.477 0.587 86 E N -0.855 119.411 120.200 0.111 0.000 2.291 86 E HA 0.226 4.646 4.350 0.117 0.000 0.276 86 E C -2.377 174.327 176.600 0.173 0.000 0.896 86 E CA -0.529 55.951 56.400 0.133 0.000 0.774 86 E CB 3.960 33.746 29.700 0.143 0.000 1.227 86 E HN -0.035 8.394 8.360 0.115 0.000 0.413 87 V N 7.690 127.707 119.914 0.171 0.000 2.384 87 V HA 0.221 4.501 4.120 0.268 0.000 0.287 87 V C -1.150 175.046 176.094 0.170 0.000 1.020 87 V CA -1.875 60.553 62.300 0.214 0.000 0.850 87 V CB 2.131 34.085 31.823 0.218 0.000 0.987 87 V HN 0.416 8.689 8.190 0.138 0.000 0.436 88 T N 9.392 124.071 114.554 0.209 0.000 2.833 88 T HA 0.314 4.655 4.350 -0.016 0.000 0.297 88 T C -1.341 173.358 174.700 -0.002 0.000 1.015 88 T CA -1.619 60.533 62.100 0.087 0.000 0.963 88 T CB 0.673 69.610 68.868 0.115 0.000 0.955 88 T HN 0.948 9.372 8.240 0.306 0.000 0.449 89 L N 4.887 125.913 121.223 -0.328 0.000 2.453 89 L HA 0.092 4.387 4.340 -0.075 0.000 0.261 89 L C -0.020 176.647 176.870 -0.337 0.000 1.179 89 L CA -0.363 54.223 54.840 -0.423 0.000 0.813 89 L CB 0.473 42.006 42.059 -0.878 0.000 1.110 89 L HN 0.614 8.531 8.230 -0.522 0.000 0.466 90 E N 1.533 121.711 120.200 -0.036 0.000 2.319 90 E HA -0.089 4.368 4.350 0.178 0.000 0.268 90 E C -0.355 176.463 176.600 0.364 0.000 1.050 90 E CA 0.199 56.691 56.400 0.153 0.000 0.878 90 E CB 1.491 31.256 29.700 0.109 0.000 1.066 90 E HN -0.254 8.105 8.360 -0.002 0.000 0.406 91 G N 2.040 111.048 108.800 0.347 0.000 2.373 91 G HA2 -0.266 3.782 3.960 0.147 0.000 0.634 91 G HA3 -0.266 3.903 3.960 0.348 0.000 0.634 91 G C -2.381 172.541 174.900 0.037 0.000 1.267 91 G CA -0.645 44.608 45.100 0.255 0.000 1.008 91 G HN -0.020 8.426 8.290 0.259 0.000 0.497 92 Q N 1.700 121.423 119.800 -0.128 0.000 2.322 92 Q HA 0.183 4.328 4.340 -0.326 0.000 0.265 92 Q C -0.052 175.679 176.000 -0.449 0.000 0.985 92 Q CA -0.510 55.126 55.803 -0.280 0.000 0.849 92 Q CB 1.256 29.910 28.738 -0.139 0.000 1.274 92 Q HN 0.103 8.333 8.270 -0.067 0.000 0.449 93 M N 1.209 120.407 119.600 -0.670 0.000 4.025 93 M HA -0.241 3.898 4.480 -0.568 0.000 0.157 93 M C -1.718 174.294 176.300 -0.480 0.000 1.529 93 M CA 1.181 56.166 55.300 -0.525 0.000 1.090 93 M CB -1.304 31.147 32.600 -0.248 0.000 1.345 93 M HN 0.261 8.107 8.290 -0.741 0.000 0.217 94 Y N 4.334 124.584 120.300 -0.083 0.000 2.367 94 Y HA 0.255 4.713 4.550 -0.153 0.000 0.342 94 Y C -0.394 175.425 175.900 -0.135 0.000 0.979 94 Y CA -4.040 53.976 58.100 -0.139 0.000 1.161 94 Y CB 0.104 38.459 38.460 -0.175 0.000 1.155 94 Y HN -0.194 7.684 8.280 -0.671 0.000 0.503 95 P HA 0.041 4.434 4.420 -0.045 0.000 0.259 95 P C -0.759 176.503 177.300 -0.063 0.000 1.480 95 P CA -0.418 62.651 63.100 -0.052 0.000 0.842 95 P CB -0.459 31.206 31.700 -0.058 0.000 1.513 96 G N -0.792 107.964 108.800 -0.075 0.000 4.412 96 G HA2 0.097 4.015 3.960 -0.070 0.000 0.262 96 G HA3 0.097 3.959 3.960 -0.164 0.000 0.262 96 G C -1.221 173.633 174.900 -0.076 0.000 1.142 96 G CA 0.130 45.170 45.100 -0.100 0.000 0.783 96 G HN -0.838 7.297 8.290 -0.042 0.130 0.533 97 K N 0.000 120.387 120.400 -0.022 0.000 2.780 97 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 97 K CA 0.000 56.291 56.287 0.007 0.000 0.838 97 K CB 0.000 32.528 32.500 0.046 0.000 1.064 97 K HN 0.000 8.240 8.250 -0.017 0.000 0.543