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 2eqn_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGELP SVEELTIILP EDIELKPLGM VSSIIEQLVI IESMTNLPPV DATA SEQUENCE NEETVIFKSD RQAAGKIFEI FGPVAHPFYV LRFNSSDHIE SKGIKIKETM DATA SEQUENCE YFA 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 3.965 3.960 0.009 0.000 0.244 1 G C 0.000 174.905 174.900 0.008 0.000 0.946 1 G CA 0.000 45.105 45.100 0.008 0.000 0.502 2 S N -1.176 114.529 115.700 0.008 0.000 2.611 2 S HA 0.598 5.073 4.470 0.008 0.000 0.270 2 S C -1.630 172.975 174.600 0.008 0.000 1.131 2 S CA -0.519 57.686 58.200 0.008 0.000 0.826 2 S CB 1.333 64.537 63.200 0.007 0.000 1.095 2 S HN 0.613 8.928 8.310 0.008 0.000 0.461 3 S N -0.054 115.650 115.700 0.008 0.000 2.562 3 S HA 0.186 4.660 4.470 0.008 0.000 0.274 3 S C -1.397 173.207 174.600 0.008 0.000 1.160 3 S CA 1.057 59.262 58.200 0.008 0.000 0.933 3 S CB 0.956 64.162 63.200 0.009 0.000 1.100 3 S HN 0.148 8.463 8.310 0.008 0.000 0.468 4 G N 2.882 111.686 108.800 0.007 0.000 2.460 4 G HA2 0.132 4.096 3.960 0.007 0.000 0.299 4 G HA3 0.132 4.096 3.960 0.006 0.000 0.299 4 G C -1.197 173.707 174.900 0.007 0.000 1.592 4 G CA 0.464 45.568 45.100 0.007 0.000 1.008 4 G HN -0.033 8.261 8.290 0.007 0.000 0.513 5 S N 1.153 116.857 115.700 0.007 0.000 2.595 5 S HA 0.322 4.796 4.470 0.007 0.000 0.281 5 S C -0.420 174.185 174.600 0.008 0.000 1.117 5 S CA -0.262 57.943 58.200 0.007 0.000 0.873 5 S CB 2.086 65.291 63.200 0.008 0.000 1.108 5 S HN -0.183 8.131 8.310 0.008 0.000 0.477 6 S N 2.973 118.677 115.700 0.007 0.000 2.328 6 S HA 0.166 4.640 4.470 0.008 0.000 0.204 6 S C -0.892 173.713 174.600 0.008 0.000 1.475 6 S CA -0.296 57.909 58.200 0.007 0.000 1.148 6 S CB -0.777 62.427 63.200 0.006 0.000 1.077 6 S HN 0.364 8.678 8.310 0.007 0.000 0.479 7 G N 3.552 112.358 108.800 0.009 0.000 1.930 7 G HA2 -0.013 3.954 3.960 0.010 0.000 0.286 7 G HA3 -0.013 3.954 3.960 0.010 0.000 0.286 7 G C -1.579 173.328 174.900 0.013 0.000 2.113 7 G CA 0.611 45.718 45.100 0.011 0.000 0.875 7 G HN -0.157 8.139 8.290 0.010 0.000 0.543 8 E N 1.515 121.723 120.200 0.014 0.000 2.349 8 E HA 0.148 4.508 4.350 0.017 0.000 0.262 8 E C -0.636 175.975 176.600 0.019 0.000 1.088 8 E CA 0.014 56.424 56.400 0.017 0.000 0.899 8 E CB 0.713 30.423 29.700 0.018 0.000 1.044 8 E HN -0.227 8.141 8.360 0.013 0.000 0.420 9 L N 2.080 123.316 121.223 0.022 0.000 2.330 9 L HA 0.389 4.742 4.340 0.022 0.000 0.271 9 L C -0.296 176.592 176.870 0.030 0.000 1.013 9 L CA -2.069 52.786 54.840 0.024 0.000 0.816 9 L CB 0.741 42.816 42.059 0.025 0.000 1.287 9 L HN 0.203 8.447 8.230 0.023 0.000 0.435 10 P HA -0.010 4.432 4.420 0.036 0.000 0.217 10 P C -0.773 176.552 177.300 0.041 0.000 1.151 10 P CA 0.602 63.722 63.100 0.035 0.000 0.828 10 P CB 0.188 31.906 31.700 0.030 0.000 0.788 11 S N 0.556 116.281 115.700 0.043 0.000 2.584 11 S HA -0.053 4.452 4.470 0.057 0.000 0.273 11 S C 0.232 174.868 174.600 0.060 0.000 1.311 11 S CA -1.095 57.139 58.200 0.057 0.000 1.034 11 S CB 0.903 64.141 63.200 0.064 0.000 0.939 11 S HN -0.502 7.831 8.310 0.038 0.000 0.513 12 V N 1.629 121.582 119.914 0.065 0.000 2.843 12 V HA -0.067 4.074 4.120 0.035 0.000 0.305 12 V C 0.270 176.409 176.094 0.074 0.000 1.065 12 V CA 0.323 62.650 62.300 0.045 0.000 1.116 12 V CB 1.261 33.074 31.823 -0.017 0.000 0.968 12 V HN 0.040 8.272 8.190 0.069 0.000 0.487 13 E N 7.653 127.881 120.200 0.047 0.000 2.166 13 E HA -0.124 4.262 4.350 0.060 0.000 0.279 13 E C -0.276 176.365 176.600 0.068 0.000 1.095 13 E CA -0.680 55.751 56.400 0.052 0.000 0.888 13 E CB -0.056 29.661 29.700 0.029 0.000 1.041 13 E HN 0.156 8.533 8.360 0.027 0.000 0.414 14 E N 6.709 126.978 120.200 0.115 0.000 3.089 14 E HA -0.240 4.274 4.350 0.273 0.000 0.226 14 E C -0.779 175.867 176.600 0.077 0.000 1.083 14 E CA 0.348 56.840 56.400 0.154 0.000 0.938 14 E CB 0.039 29.807 29.700 0.113 0.000 0.942 14 E HN 0.219 8.644 8.360 0.109 0.000 0.549 15 L N 6.503 127.753 121.223 0.045 0.000 2.433 15 L HA -0.053 4.279 4.340 -0.013 0.000 0.284 15 L C -0.356 176.500 176.870 -0.023 0.000 1.120 15 L CA 0.382 55.213 54.840 -0.015 0.000 0.879 15 L CB -0.394 41.623 42.059 -0.070 0.000 1.232 15 L HN 0.105 8.364 8.230 0.047 0.000 0.454 16 T N 1.997 116.539 114.554 -0.020 0.000 2.977 16 T HA 0.226 4.553 4.350 -0.038 0.000 0.346 16 T C -0.976 173.698 174.700 -0.042 0.000 1.140 16 T CA -1.061 61.023 62.100 -0.026 0.000 1.040 16 T CB 0.505 69.377 68.868 0.006 0.000 1.046 16 T HN -0.213 8.021 8.240 -0.010 0.000 0.494 17 I N 6.401 126.913 120.570 -0.096 0.000 2.478 17 I HA 0.175 4.342 4.170 -0.005 0.000 0.287 17 I C -1.305 174.801 176.117 -0.018 0.000 1.042 17 I CA -0.882 60.384 61.300 -0.057 0.000 1.067 17 I CB 3.551 41.507 38.000 -0.073 0.000 1.233 17 I HN 0.199 8.314 8.210 -0.158 0.000 0.431 18 I N 6.620 127.225 120.570 0.057 0.000 2.342 18 I HA 0.440 4.877 4.170 0.096 -0.210 0.291 18 I C 0.118 176.333 176.117 0.163 0.000 1.010 18 I CA -2.507 58.851 61.300 0.096 0.000 1.308 18 I CB 0.181 38.215 38.000 0.058 0.000 1.400 18 I HN 0.183 8.422 8.210 0.049 0.000 0.488 19 L N 9.678 131.034 121.223 0.222 0.000 2.312 19 L HA 0.497 4.940 4.340 0.173 0.000 0.281 19 L C -1.865 175.048 176.870 0.072 0.000 1.070 19 L CA -3.233 51.712 54.840 0.175 0.000 0.805 19 L CB 1.053 43.212 42.059 0.166 0.000 1.174 19 L HN -0.037 8.332 8.230 0.232 0.000 0.434 20 P HA 0.151 4.582 4.420 0.020 0.000 0.282 20 P C -0.181 177.117 177.300 -0.004 0.000 1.286 20 P CA -0.534 62.575 63.100 0.016 0.000 0.777 20 P CB 0.765 32.471 31.700 0.012 0.000 1.184 21 E N -4.246 115.949 120.200 -0.009 0.000 2.368 21 E HA -0.074 4.258 4.350 -0.029 0.000 0.188 21 E C -0.826 175.760 176.600 -0.024 0.000 1.061 21 E CA 0.738 57.126 56.400 -0.020 0.000 0.933 21 E CB -0.464 29.226 29.700 -0.017 0.000 1.091 21 E HN 0.118 8.476 8.360 -0.004 0.000 0.458 22 D N -0.849 119.538 120.400 -0.023 0.000 2.417 22 D HA 0.043 4.670 4.640 -0.022 0.000 0.207 22 D C -0.834 175.447 176.300 -0.033 0.000 1.075 22 D CA -0.317 53.669 54.000 -0.023 0.000 0.851 22 D CB 0.729 41.519 40.800 -0.016 0.000 0.976 22 D HN -0.052 8.202 8.370 -0.020 0.105 0.505 23 I N 0.056 120.599 120.570 -0.046 0.000 2.488 23 I HA 0.141 4.279 4.170 -0.054 0.000 0.299 23 I C -0.405 175.668 176.117 -0.073 0.000 0.984 23 I CA -2.033 59.228 61.300 -0.065 0.000 1.250 23 I CB 0.583 38.523 38.000 -0.101 0.000 1.389 23 I HN -0.795 7.389 8.210 -0.043 0.000 0.488 24 E N 5.646 125.807 120.200 -0.064 0.000 2.055 24 E HA 0.118 4.425 4.350 -0.072 0.000 0.274 24 E C -1.238 175.318 176.600 -0.073 0.000 0.949 24 E CA -0.971 55.393 56.400 -0.060 0.000 0.775 24 E CB 0.615 30.298 29.700 -0.029 0.000 1.097 24 E HN 0.125 8.452 8.360 -0.054 0.000 0.404 25 L N 7.912 129.061 121.223 -0.124 0.000 2.315 25 L HA -0.002 4.447 4.340 -0.130 -0.186 0.283 25 L C -0.046 176.777 176.870 -0.078 0.000 1.089 25 L CA -0.471 54.279 54.840 -0.150 0.000 0.833 25 L CB 0.280 42.166 42.059 -0.288 0.000 1.170 25 L HN 0.329 8.474 8.230 -0.141 0.000 0.442 26 K N 6.050 126.351 120.400 -0.166 0.000 2.130 26 K HA 0.341 4.641 4.320 -0.034 0.000 0.268 26 K C -2.441 173.941 176.600 -0.363 0.000 0.983 26 K CA -2.729 53.426 56.287 -0.220 0.000 0.893 26 K CB 1.213 33.572 32.500 -0.234 0.000 1.066 26 K HN -0.104 7.980 8.250 -0.278 0.000 0.450 27 P HA 0.022 3.936 4.420 -1.129 -0.171 0.268 27 P C -0.823 176.190 177.300 -0.478 0.000 1.282 27 P CA -0.122 62.664 63.100 -0.524 0.000 0.880 27 P CB -0.074 31.473 31.700 -0.256 0.000 0.971 28 L N 2.800 123.665 121.223 -0.596 0.000 2.072 28 L HA -0.158 4.110 4.340 -0.120 0.000 0.205 28 L C -0.670 176.104 176.870 -0.159 0.000 1.079 28 L CA 1.755 56.421 54.840 -0.289 0.000 0.752 28 L CB 0.784 42.717 42.059 -0.210 0.000 0.906 28 L HN -0.056 7.712 8.230 -0.771 0.000 0.436 29 G N -6.118 102.553 108.800 -0.215 0.000 2.539 29 G HA2 0.141 4.045 3.960 -0.092 0.000 0.138 29 G HA3 0.141 4.273 3.960 -0.029 -0.190 0.138 29 G C -3.127 171.703 174.900 -0.117 0.000 1.148 29 G CA 0.170 45.206 45.100 -0.107 0.000 1.057 29 G HN -0.906 7.176 8.290 -0.347 0.000 0.511 30 M N -0.211 119.373 119.600 -0.027 0.000 2.373 30 M HA 0.459 5.139 4.480 -0.038 -0.222 0.290 30 M C -2.004 174.328 176.300 0.053 0.000 1.143 30 M CA -0.470 54.825 55.300 -0.008 0.000 0.949 30 M CB 4.538 37.132 32.600 -0.009 0.000 1.756 30 M HN 0.701 8.897 8.290 0.020 0.107 0.494 31 V N 8.007 127.955 119.914 0.057 0.000 2.539 31 V HA -0.366 3.978 4.120 0.112 -0.157 0.294 31 V C -0.072 176.076 176.094 0.090 0.000 0.994 31 V CA 2.219 64.570 62.300 0.085 0.000 1.169 31 V CB -0.822 31.042 31.823 0.068 0.000 0.898 31 V HN 0.393 8.606 8.190 0.038 0.000 0.471 32 S N 8.170 123.945 115.700 0.126 0.000 2.483 32 S HA 0.116 4.645 4.470 0.099 0.000 0.221 32 S C -0.115 174.541 174.600 0.094 0.000 1.030 32 S CA 1.133 59.407 58.200 0.123 0.000 0.925 32 S CB 0.960 64.276 63.200 0.194 0.000 0.795 32 S HN 0.150 8.553 8.310 0.155 0.000 0.511 33 S N -0.741 115.020 115.700 0.102 0.000 2.643 33 S HA 0.180 4.684 4.470 0.056 0.000 0.270 33 S C -2.198 172.454 174.600 0.087 0.000 1.166 33 S CA -0.117 58.129 58.200 0.077 0.000 0.815 33 S CB 2.743 65.981 63.200 0.064 0.000 1.139 33 S HN -0.579 7.807 8.310 0.127 0.000 0.472 34 I N 0.541 121.148 120.570 0.062 0.000 2.533 34 I HA 0.317 4.611 4.170 0.088 -0.071 0.290 34 I C -1.511 174.634 176.117 0.047 0.000 1.056 34 I CA -1.018 60.318 61.300 0.060 0.000 1.057 34 I CB 2.817 40.835 38.000 0.030 0.000 1.240 34 I HN 0.155 8.392 8.210 0.045 0.000 0.423 35 I N 6.181 126.786 120.570 0.059 0.000 2.713 35 I HA 0.074 4.259 4.170 0.024 0.000 0.300 35 I C 0.413 176.537 176.117 0.011 0.000 1.009 35 I CA -0.922 60.399 61.300 0.034 0.000 1.305 35 I CB 1.255 39.282 38.000 0.044 0.000 1.430 35 I HN 0.496 8.647 8.210 0.083 0.108 0.546 36 E N 0.571 120.771 120.200 -0.001 0.000 2.233 36 E HA -0.409 3.938 4.350 -0.005 0.000 0.210 36 E C 0.292 176.887 176.600 -0.009 0.000 1.046 36 E CA 3.058 59.454 56.400 -0.007 0.000 0.844 36 E CB 0.103 29.798 29.700 -0.009 0.000 0.741 36 E HN 0.363 8.722 8.360 -0.001 0.000 0.465 37 Q N -6.500 113.287 119.800 -0.022 0.000 2.459 37 Q HA 0.007 4.349 4.340 0.003 0.000 0.260 37 Q C -0.780 175.221 176.000 0.002 0.000 0.828 37 Q CA 0.478 56.269 55.803 -0.020 0.000 0.987 37 Q CB 1.115 29.819 28.738 -0.057 0.000 1.216 37 Q HN -0.352 7.877 8.270 -0.032 0.021 0.558 38 L N -1.121 120.070 121.223 -0.053 0.000 2.488 38 L HA 0.276 4.743 4.340 0.063 -0.089 0.249 38 L C -0.558 176.389 176.870 0.127 0.000 1.151 38 L CA -2.050 52.788 54.840 -0.005 0.000 0.806 38 L CB 1.004 42.962 42.059 -0.168 0.000 1.261 38 L HN -0.579 7.600 8.230 -0.086 0.000 0.484 39 V N -0.535 119.507 119.914 0.213 0.000 2.656 39 V HA 0.392 4.600 4.120 0.146 0.000 0.307 39 V C -1.305 174.920 176.094 0.219 0.000 1.051 39 V CA -1.134 61.288 62.300 0.204 0.000 0.893 39 V CB 3.229 35.199 31.823 0.244 0.000 0.999 39 V HN -0.255 8.071 8.190 0.226 0.000 0.426 40 I N 6.431 127.121 120.570 0.200 0.000 2.331 40 I HA 0.224 4.556 4.170 0.270 0.000 0.292 40 I C -0.662 175.579 176.117 0.207 0.000 0.998 40 I CA -1.936 59.505 61.300 0.236 0.000 1.267 40 I CB 0.078 38.233 38.000 0.258 0.000 1.386 40 I HN 0.779 8.978 8.210 0.162 0.108 0.476 41 I N 7.456 128.159 120.570 0.222 0.000 2.410 41 I HA 0.212 4.588 4.170 0.175 -0.101 0.286 41 I C -1.987 174.279 176.117 0.249 0.000 1.009 41 I CA -1.083 60.340 61.300 0.206 0.000 1.111 41 I CB 2.357 40.464 38.000 0.178 0.000 1.262 41 I HN 0.907 9.252 8.210 0.224 0.000 0.443 42 E N 8.503 128.852 120.200 0.248 0.000 2.313 42 E HA 0.181 4.671 4.350 0.232 0.000 0.276 42 E C -0.413 176.223 176.600 0.061 0.000 1.031 42 E CA -0.787 55.743 56.400 0.217 0.000 0.857 42 E CB 1.988 31.866 29.700 0.297 0.000 1.040 42 E HN 0.086 8.573 8.360 0.211 0.000 0.408 43 S N 6.389 122.058 115.700 -0.053 0.000 2.671 43 S HA 0.527 5.183 4.470 0.044 -0.160 0.272 43 S C -0.146 174.448 174.600 -0.011 0.000 1.174 43 S CA -0.125 58.079 58.200 0.007 0.000 1.004 43 S CB 1.749 64.986 63.200 0.062 0.000 1.077 43 S HN -0.004 8.144 8.310 -0.269 0.000 0.553 44 M N -3.230 116.371 119.600 0.002 0.000 2.893 44 M HA 0.402 4.917 4.480 0.059 0.000 0.201 44 M C -0.380 175.927 176.300 0.013 0.000 1.926 44 M CA 0.426 55.739 55.300 0.023 0.000 1.302 44 M CB 2.020 34.619 32.600 -0.001 0.000 1.249 44 M HN -0.133 8.160 8.290 0.004 0.000 0.599 45 T N -4.400 110.147 114.554 -0.012 0.000 2.717 45 T HA 0.045 4.343 4.350 -0.087 0.000 0.315 45 T C -1.395 173.300 174.700 -0.009 0.000 1.746 45 T CA 0.369 62.448 62.100 -0.036 0.000 1.001 45 T CB 1.564 70.419 68.868 -0.020 0.000 1.673 45 T HN -0.536 7.700 8.240 -0.007 0.000 0.498 46 N N 0.068 118.759 118.700 -0.014 0.000 2.725 46 N HA -0.304 4.436 4.740 -0.001 0.000 0.249 46 N C -1.405 174.133 175.510 0.046 0.000 1.103 46 N CA 1.067 54.124 53.050 0.010 0.000 0.707 46 N CB -0.206 38.292 38.487 0.018 0.000 1.043 46 N HN 0.203 8.560 8.380 -0.038 0.000 0.553 47 L N -0.065 121.184 121.223 0.043 0.000 2.319 47 L HA 0.148 4.598 4.340 0.184 0.000 0.280 47 L C -1.390 175.495 176.870 0.025 0.000 1.099 47 L CA -1.538 53.357 54.840 0.092 0.000 0.828 47 L CB 0.531 42.656 42.059 0.110 0.000 1.150 47 L HN -0.244 7.964 8.230 0.008 0.027 0.442 48 P HA 0.256 4.637 4.420 -0.065 0.000 0.272 48 P C -1.933 175.291 177.300 -0.126 0.000 1.230 48 P CA -1.868 61.164 63.100 -0.113 0.000 0.788 48 P CB -0.320 31.245 31.700 -0.226 0.000 0.949 49 P HA -0.006 4.392 4.420 -0.036 0.000 0.252 49 P C -1.085 176.160 177.300 -0.092 0.000 1.694 49 P CA -0.154 62.905 63.100 -0.067 0.000 1.163 49 P CB -1.327 30.341 31.700 -0.053 0.000 1.934 50 V N 0.236 120.090 119.914 -0.099 0.000 2.472 50 V HA 0.091 4.134 4.120 -0.129 0.000 0.290 50 V C -1.118 174.972 176.094 -0.007 0.000 1.037 50 V CA -0.901 61.330 62.300 -0.116 0.000 0.908 50 V CB 1.438 33.106 31.823 -0.258 0.000 0.985 50 V HN -0.247 7.876 8.190 -0.067 0.027 0.454 51 N N 5.003 123.694 118.700 -0.014 0.000 2.491 51 N HA 0.134 4.894 4.740 0.033 0.000 0.279 51 N C 1.165 176.696 175.510 0.035 0.000 1.236 51 N CA -1.635 51.424 53.050 0.016 0.000 0.982 51 N CB 1.051 39.535 38.487 -0.005 0.000 1.194 51 N HN -0.178 8.176 8.380 -0.042 0.000 0.582 52 E N 1.235 121.455 120.200 0.032 0.000 2.049 52 E HA -0.475 3.917 4.350 0.071 0.000 0.198 52 E C 1.457 178.072 176.600 0.026 0.000 1.007 52 E CA 3.813 60.234 56.400 0.035 0.000 0.809 52 E CB -0.100 29.598 29.700 -0.003 0.000 0.749 52 E HN 0.468 8.839 8.360 0.018 0.000 0.450 53 E N -5.087 115.119 120.200 0.010 0.000 2.301 53 E HA -0.247 4.109 4.350 0.010 0.000 0.202 53 E C 0.599 177.211 176.600 0.020 0.000 1.017 53 E CA 1.593 57.999 56.400 0.010 0.000 0.831 53 E CB -0.602 29.100 29.700 0.003 0.000 0.742 53 E HN 0.115 8.477 8.360 0.003 0.000 0.491 54 T N 2.375 116.938 114.554 0.015 0.000 2.871 54 T HA -0.192 4.167 4.350 0.015 0.000 0.296 54 T C -0.761 173.974 174.700 0.058 0.000 0.998 54 T CA 1.862 63.970 62.100 0.014 0.000 1.162 54 T CB 0.583 69.425 68.868 -0.042 0.000 0.947 54 T HN -0.279 7.776 8.240 0.011 0.192 0.536 55 V N 6.347 126.333 119.914 0.120 0.000 2.509 55 V HA -0.145 4.023 4.120 0.080 0.000 0.284 55 V C -1.033 175.233 176.094 0.287 0.000 1.047 55 V CA 0.124 62.521 62.300 0.162 0.000 0.952 55 V CB 0.636 32.570 31.823 0.186 0.000 0.988 55 V HN 0.189 8.459 8.190 0.134 0.000 0.469 56 I N 5.512 126.196 120.570 0.191 0.000 2.315 56 I HA 0.115 4.498 4.170 0.354 0.000 0.291 56 I C -1.063 175.215 176.117 0.269 0.000 1.006 56 I CA -2.853 58.601 61.300 0.255 0.000 1.265 56 I CB -1.225 36.856 38.000 0.135 0.000 1.387 56 I HN 0.275 8.536 8.210 0.085 0.000 0.475 57 F N 8.279 128.295 119.950 0.110 0.000 2.385 57 F HA 0.110 4.691 4.527 0.090 0.000 0.336 57 F C -0.484 175.394 175.800 0.131 0.000 1.100 57 F CA -1.386 56.676 58.000 0.104 0.000 1.116 57 F CB 1.153 40.207 39.000 0.089 0.000 1.166 57 F HN 0.670 9.381 8.300 0.684 0.000 0.511 58 K N 1.829 122.368 120.400 0.232 0.000 2.140 58 K HA 0.052 4.504 4.320 0.219 0.000 0.237 58 K C 1.747 178.479 176.600 0.220 0.000 1.045 58 K CA 0.389 56.798 56.287 0.204 0.000 0.896 58 K CB 1.180 33.755 32.500 0.124 0.000 1.122 58 K HN 0.119 8.321 8.250 0.139 0.131 0.503 59 S N -0.921 114.899 115.700 0.199 0.000 2.423 59 S HA -0.220 4.251 4.470 0.002 0.000 0.231 59 S C 0.453 175.054 174.600 0.002 0.000 1.014 59 S CA 2.960 61.223 58.200 0.105 0.000 0.965 59 S CB -0.100 63.198 63.200 0.164 0.000 0.785 59 S HN 0.637 9.060 8.310 0.189 0.000 0.495 60 D N 0.300 120.726 120.400 0.043 0.000 2.336 60 D HA 0.136 4.777 4.640 0.002 0.000 0.228 60 D C -0.617 175.707 176.300 0.040 0.000 1.120 60 D CA -0.321 53.694 54.000 0.025 0.000 0.839 60 D CB -0.200 40.618 40.800 0.030 0.000 0.932 60 D HN -0.113 8.269 8.370 0.072 0.032 0.509 61 R N -4.708 115.832 120.500 0.066 0.000 3.332 61 R HA -0.429 4.042 4.340 0.219 0.000 0.263 61 R C -2.401 173.987 176.300 0.146 0.000 1.053 61 R CA 0.738 56.922 56.100 0.139 0.000 0.705 61 R CB -2.719 27.631 30.300 0.083 0.000 1.166 61 R HN -0.606 7.503 8.270 0.053 0.192 0.427 62 Q N -3.201 116.654 119.800 0.091 0.000 2.290 62 Q HA 0.452 4.919 4.340 -0.035 -0.148 0.269 62 Q C -0.112 175.792 176.000 -0.160 0.000 1.016 62 Q CA -1.472 54.320 55.803 -0.019 0.000 0.754 62 Q CB 2.899 31.644 28.738 0.012 0.000 1.247 62 Q HN -0.342 7.997 8.270 0.115 0.000 0.451 63 A N 6.361 128.907 122.820 -0.457 0.000 2.517 63 A HA -0.127 3.743 4.320 -0.940 -0.114 0.284 63 A C -0.804 176.645 177.584 -0.226 0.000 1.195 63 A CA 0.714 52.362 52.037 -0.650 0.000 0.873 63 A CB -0.501 18.058 19.000 -0.735 0.000 1.055 63 A HN 0.255 8.144 8.150 -0.435 0.000 0.538 64 A N 4.340 127.106 122.820 -0.089 0.000 1.972 64 A HA -0.194 4.214 4.320 0.146 0.000 0.219 64 A C -0.393 177.192 177.584 0.001 0.000 1.169 64 A CA 1.315 53.406 52.037 0.091 0.000 0.635 64 A CB 0.608 19.728 19.000 0.200 0.000 0.810 64 A HN -0.180 7.915 8.150 -0.092 0.000 0.446 65 G N -3.489 105.235 108.800 -0.126 0.000 2.350 65 G HA2 -0.060 3.775 3.960 -0.208 0.000 0.304 65 G HA3 -0.060 3.627 3.960 -0.455 0.000 0.304 65 G C -2.905 171.909 174.900 -0.144 0.000 1.421 65 G CA -0.638 44.319 45.100 -0.238 0.000 0.934 65 G HN -0.849 7.354 8.290 -0.112 0.019 0.632 66 K N 0.027 120.354 120.400 -0.122 0.000 2.118 66 K HA 0.152 4.576 4.320 -0.000 -0.104 0.264 66 K C -0.408 176.193 176.600 0.003 0.000 1.000 66 K CA -0.364 55.904 56.287 -0.032 0.000 0.929 66 K CB 2.053 34.544 32.500 -0.014 0.000 1.021 66 K HN 0.140 8.295 8.250 -0.158 0.000 0.463 67 I N 1.479 122.083 120.570 0.056 0.000 2.769 67 I HA -0.300 4.171 4.170 0.140 -0.217 0.285 67 I C 1.296 177.486 176.117 0.121 0.000 1.173 67 I CA 1.938 63.307 61.300 0.115 0.000 1.389 67 I CB -0.488 37.601 38.000 0.149 0.000 1.404 67 I HN -0.191 8.051 8.210 0.052 0.000 0.544 68 F N 10.818 130.774 119.950 0.011 0.000 2.293 68 F HA -0.100 4.419 4.527 -0.014 0.000 0.297 68 F C -0.613 175.219 175.800 0.053 0.000 1.089 68 F CA 1.241 59.246 58.000 0.009 0.000 1.377 68 F CB 1.663 40.659 39.000 -0.006 0.000 1.051 68 F HN 0.664 9.010 8.300 0.278 0.121 0.511 69 E N -5.197 115.030 120.200 0.046 0.000 2.389 69 E HA 0.111 4.399 4.350 -0.103 0.000 0.281 69 E C -2.888 173.776 176.600 0.106 0.000 1.072 69 E CA -0.465 55.926 56.400 -0.015 0.000 0.845 69 E CB 2.513 32.179 29.700 -0.057 0.000 1.239 69 E HN -0.886 7.604 8.360 0.216 0.000 0.434 70 I N 1.668 122.264 120.570 0.044 0.000 2.545 70 I HA 0.869 5.091 4.170 -0.232 -0.192 0.292 70 I C -0.430 175.697 176.117 0.016 0.000 1.040 70 I CA -1.403 59.835 61.300 -0.104 0.000 1.068 70 I CB 2.434 40.308 38.000 -0.209 0.000 1.251 70 I HN 0.308 8.534 8.210 0.027 0.000 0.424 71 F N 3.708 123.653 119.950 -0.009 0.000 2.685 71 F HA 0.565 5.098 4.527 0.010 0.000 0.315 71 F C -2.018 173.889 175.800 0.178 0.000 1.126 71 F CA -1.551 56.478 58.000 0.050 0.000 0.950 71 F CB 2.272 41.299 39.000 0.045 0.000 1.360 71 F HN 0.622 8.493 8.300 -0.716 0.000 0.469 72 G N -1.615 107.445 108.800 0.433 0.000 2.466 72 G HA2 -0.277 3.978 3.960 0.492 0.000 0.316 72 G HA3 -0.277 4.022 3.960 0.566 0.000 0.316 72 G C -2.424 172.576 174.900 0.166 0.000 1.270 72 G CA -0.615 44.739 45.100 0.424 0.000 0.982 72 G HN 0.171 8.701 8.290 0.401 0.000 0.506 73 P HA 0.182 4.638 4.420 0.060 0.000 0.306 73 P C -1.083 176.193 177.300 -0.039 0.000 1.301 73 P CA -0.735 62.393 63.100 0.048 0.000 0.744 73 P CB 0.994 32.743 31.700 0.082 0.000 1.400 74 V N -3.465 116.419 119.914 -0.050 0.000 3.661 74 V HA -0.014 4.051 4.120 -0.091 0.000 0.271 74 V C 0.051 176.064 176.094 -0.135 0.000 1.315 74 V CA 0.953 63.204 62.300 -0.082 0.000 1.072 74 V CB 0.091 31.884 31.823 -0.051 0.000 0.830 74 V HN -0.146 8.031 8.190 -0.022 0.000 0.443 75 A N -1.490 121.214 122.820 -0.193 0.000 2.070 75 A HA 0.097 4.239 4.320 -0.297 0.000 0.202 75 A C -1.434 175.765 177.584 -0.642 0.000 1.277 75 A CA 1.370 53.168 52.037 -0.398 0.000 0.872 75 A CB 0.912 19.639 19.000 -0.455 0.000 0.933 75 A HN -0.218 7.854 8.150 -0.130 0.000 0.475 76 H N -3.343 115.624 119.070 -0.172 0.000 2.591 76 H HA 0.641 5.031 4.556 -0.276 0.000 0.241 76 H C -2.197 172.741 175.328 -0.650 0.000 1.292 76 H CA -3.580 52.283 56.048 -0.309 0.000 1.022 76 H CB -0.546 29.090 29.762 -0.211 0.000 1.875 76 H HN -0.118 8.063 8.280 -0.165 0.000 0.570 77 P HA 0.011 4.219 4.420 -0.469 -0.070 0.275 77 P C -1.861 174.786 177.300 -1.088 0.000 1.270 77 P CA -0.142 62.560 63.100 -0.663 0.000 0.791 77 P CB 1.185 32.588 31.700 -0.496 0.000 1.089 78 F N -5.220 114.339 119.950 -0.651 0.000 2.539 78 F HA 0.502 4.964 4.527 -0.325 -0.129 0.318 78 F C -0.601 174.688 175.800 -0.851 0.000 1.135 78 F CA -1.364 56.221 58.000 -0.692 0.000 0.915 78 F CB 3.371 41.854 39.000 -0.863 0.000 1.176 78 F HN 0.573 8.447 8.300 -0.549 0.097 0.440 79 Y N 0.626 120.849 120.300 -0.128 0.000 2.342 79 Y HA 0.270 4.870 4.550 -0.085 -0.101 0.334 79 Y C -0.558 175.364 175.900 0.037 0.000 1.067 79 Y CA -1.075 56.992 58.100 -0.055 0.000 1.128 79 Y CB 1.418 39.879 38.460 0.001 0.000 1.200 79 Y HN 0.532 8.949 8.280 0.228 0.000 0.464 80 V N 0.114 120.175 119.914 0.245 0.000 2.713 80 V HA 0.845 5.365 4.120 0.284 -0.229 0.307 80 V C -0.383 175.870 176.094 0.265 0.000 1.052 80 V CA -2.113 60.368 62.300 0.303 0.000 0.967 80 V CB 2.073 34.162 31.823 0.444 0.000 1.019 80 V HN 1.015 9.245 8.190 0.220 0.092 0.459 81 L N 2.830 124.175 121.223 0.204 0.000 2.346 81 L HA 0.452 4.798 4.340 0.009 0.000 0.274 81 L C -1.007 175.752 176.870 -0.186 0.000 1.007 81 L CA -1.777 53.076 54.840 0.021 0.000 0.818 81 L CB 3.532 45.646 42.059 0.092 0.000 1.284 81 L HN 0.463 8.831 8.230 0.229 0.000 0.424 82 R N 2.550 122.802 120.500 -0.412 0.000 2.390 82 R HA 0.119 4.155 4.340 -0.508 0.000 0.291 82 R C -1.854 173.871 176.300 -0.958 0.000 1.070 82 R CA 0.209 56.007 56.100 -0.502 0.000 1.014 82 R CB 1.551 31.727 30.300 -0.207 0.000 1.007 82 R HN -0.297 7.760 8.270 -0.356 0.000 0.466 83 F N 0.191 119.976 119.950 -0.275 0.000 2.622 83 F HA 0.129 4.315 4.527 -0.569 0.000 0.318 83 F C -0.670 175.044 175.800 -0.143 0.000 1.135 83 F CA -0.547 57.256 58.000 -0.328 0.000 1.015 83 F CB 3.861 42.703 39.000 -0.265 0.000 1.275 83 F HN -0.039 8.086 8.300 -0.293 0.000 0.457 84 N N 2.841 121.688 118.700 0.245 0.000 2.060 84 N HA -0.341 4.474 4.740 0.125 0.000 0.195 84 N C 0.025 175.622 175.510 0.145 0.000 1.028 84 N CA 3.015 56.202 53.050 0.228 0.000 0.861 84 N CB 0.749 39.437 38.487 0.335 0.000 1.029 84 N HN 0.371 8.958 8.380 0.346 0.000 0.428 85 S N -6.690 109.118 115.700 0.179 0.000 2.703 85 S HA 0.157 4.660 4.470 0.056 0.000 0.273 85 S C -0.807 173.830 174.600 0.061 0.000 1.178 85 S CA -1.325 56.927 58.200 0.087 0.000 0.838 85 S CB 1.357 64.591 63.200 0.056 0.000 1.178 85 S HN -0.653 7.834 8.310 0.295 0.000 0.494 86 S N 2.414 118.122 115.700 0.013 0.000 2.365 86 S HA -0.390 4.053 4.470 -0.046 0.000 0.225 86 S C 1.616 176.189 174.600 -0.044 0.000 1.039 86 S CA 3.916 62.100 58.200 -0.027 0.000 1.033 86 S CB -0.211 62.975 63.200 -0.022 0.000 0.887 86 S HN 0.596 8.913 8.310 0.013 0.000 0.447 87 D N 1.246 121.636 120.400 -0.016 0.000 2.127 87 D HA -0.407 4.209 4.640 -0.039 0.000 0.190 87 D C 1.348 177.635 176.300 -0.022 0.000 1.000 87 D CA 3.589 57.573 54.000 -0.026 0.000 0.839 87 D CB -0.463 40.324 40.800 -0.022 0.000 0.955 87 D HN 0.406 8.774 8.370 -0.004 0.000 0.446 88 H N 0.071 119.090 119.070 -0.085 0.000 2.444 88 H HA -0.315 4.220 4.556 -0.036 0.000 0.294 88 H C 1.898 177.035 175.328 -0.319 0.000 1.125 88 H CA 2.493 58.487 56.048 -0.090 0.000 1.230 88 H CB 0.156 29.956 29.762 0.064 0.000 1.361 88 H HN 0.112 8.457 8.280 0.109 0.000 0.508 89 I N -1.549 118.826 120.570 -0.324 0.000 2.206 89 I HA -0.479 3.117 4.170 -0.958 0.000 0.239 89 I C 1.171 177.136 176.117 -0.252 0.000 1.078 89 I CA 3.348 64.312 61.300 -0.561 0.000 1.367 89 I CB 0.065 37.757 38.000 -0.513 0.000 1.078 89 I HN -0.183 7.756 8.210 -0.204 0.149 0.413 90 E N -0.042 120.068 120.200 -0.150 0.000 2.136 90 E HA -0.519 3.782 4.350 -0.082 0.000 0.202 90 E C 2.534 179.094 176.600 -0.067 0.000 1.019 90 E CA 3.109 59.457 56.400 -0.087 0.000 0.819 90 E CB -0.389 29.275 29.700 -0.060 0.000 0.739 90 E HN -0.611 7.664 8.360 -0.143 0.000 0.458 91 S N -1.553 114.111 115.700 -0.059 0.000 2.343 91 S HA -0.227 4.226 4.470 -0.029 0.000 0.219 91 S C 1.761 176.349 174.600 -0.019 0.000 1.033 91 S CA 2.710 60.891 58.200 -0.032 0.000 1.014 91 S CB -0.111 63.074 63.200 -0.026 0.000 0.915 91 S HN -0.252 8.012 8.310 -0.066 0.006 0.435 92 K N -2.503 117.885 120.400 -0.019 0.000 2.228 92 K HA -0.284 4.061 4.320 0.042 0.000 0.205 92 K C 1.235 177.831 176.600 -0.006 0.000 1.045 92 K CA 1.472 57.763 56.287 0.006 0.000 0.931 92 K CB 0.192 32.691 32.500 -0.002 0.000 0.727 92 K HN -0.697 7.534 8.250 -0.032 0.000 0.458 93 G N -2.965 105.814 108.800 -0.035 0.000 2.157 93 G HA2 -0.404 3.620 3.960 -0.023 0.000 0.239 93 G HA3 -0.404 3.555 3.960 -0.001 0.000 0.239 93 G C -0.513 174.376 174.900 -0.018 0.000 0.982 93 G CA 0.129 45.218 45.100 -0.019 0.000 0.650 93 G HN -0.234 7.873 8.290 -0.062 0.146 0.527 94 I N 0.629 121.172 120.570 -0.045 0.000 2.575 94 I HA -0.174 4.003 4.170 0.011 0.000 0.285 94 I C -1.738 174.357 176.117 -0.036 0.000 1.085 94 I CA 0.782 62.065 61.300 -0.028 0.000 1.403 94 I CB 0.517 38.493 38.000 -0.039 0.000 1.409 94 I HN -0.839 7.268 8.210 -0.083 0.053 0.557 95 K N 2.927 123.325 120.400 -0.004 0.000 2.680 95 K HA 0.080 4.394 4.320 -0.010 0.000 0.295 95 K C -2.050 174.561 176.600 0.019 0.000 1.052 95 K CA -1.603 54.684 56.287 -0.001 0.000 0.863 95 K CB 1.888 34.384 32.500 -0.006 0.000 1.549 95 K HN -0.217 8.042 8.250 0.015 0.000 0.391 96 I N 0.034 120.616 120.570 0.019 0.000 2.815 96 I HA -0.465 3.889 4.170 0.039 -0.160 0.291 96 I C 0.799 176.931 176.117 0.026 0.000 1.209 96 I CA 0.951 62.268 61.300 0.028 0.000 1.431 96 I CB -0.930 37.085 38.000 0.025 0.000 1.351 96 I HN 0.141 8.358 8.210 0.012 0.000 0.585 97 K N -0.324 120.094 120.400 0.031 0.000 3.251 97 K HA -0.488 3.847 4.320 0.026 0.000 0.282 97 K C -1.650 174.964 176.600 0.023 0.000 1.201 97 K CA 0.949 57.251 56.287 0.025 0.000 0.827 97 K CB -2.268 30.245 32.500 0.022 0.000 1.286 97 K HN 0.486 8.759 8.250 0.038 0.000 0.503 98 E N -0.725 119.490 120.200 0.025 0.000 2.145 98 E HA 0.153 4.523 4.350 0.033 0.000 0.262 98 E C -0.983 175.620 176.600 0.004 0.000 0.883 98 E CA -1.802 54.615 56.400 0.027 0.000 0.748 98 E CB 1.936 31.658 29.700 0.037 0.000 1.140 98 E HN -0.450 7.912 8.360 0.030 0.015 0.417 99 T N 8.984 123.527 114.554 -0.018 0.000 2.814 99 T HA 0.056 4.536 4.350 -0.166 -0.229 0.297 99 T C -0.561 174.001 174.700 -0.230 0.000 0.956 99 T CA 1.760 63.769 62.100 -0.151 0.000 1.123 99 T CB 0.247 69.010 68.868 -0.174 0.000 0.902 99 T HN 0.365 8.615 8.240 0.016 0.000 0.528 100 M N 3.973 123.358 119.600 -0.358 0.000 2.753 100 M HA 0.196 4.706 4.480 0.049 0.000 0.299 100 M C -1.270 174.614 176.300 -0.694 0.000 1.219 100 M CA -0.473 54.681 55.300 -0.244 0.000 0.900 100 M CB 3.458 36.032 32.600 -0.043 0.000 1.628 100 M HN -0.397 7.701 8.290 -0.320 0.000 0.502 101 Y N -5.098 115.142 120.300 -0.101 0.000 2.689 101 Y HA 0.823 5.210 4.550 -0.544 -0.163 0.333 101 Y C -1.131 174.675 175.900 -0.157 0.000 1.190 101 Y CA -1.472 56.449 58.100 -0.298 0.000 1.063 101 Y CB 4.018 42.327 38.460 -0.251 0.000 1.294 101 Y HN 0.355 8.782 8.280 0.245 0.000 0.466 102 F N -4.681 115.336 119.950 0.112 0.000 2.675 102 F HA 0.549 5.137 4.527 0.101 0.000 0.324 102 F C -2.310 173.367 175.800 -0.206 0.000 1.106 102 F CA -3.162 54.833 58.000 -0.009 0.000 0.970 102 F CB 2.727 41.702 39.000 -0.042 0.000 1.385 102 F HN -0.270 7.514 8.300 -0.859 0.000 0.489 103 A N 0.000 122.810 122.820 -0.017 0.000 2.254 103 A HA 0.000 4.266 4.320 -0.090 0.000 0.244 103 A CA 0.000 51.916 52.037 -0.202 0.000 0.836 103 A CB 0.000 18.587 19.000 -0.688 0.000 0.831 103 A HN 0.000 8.153 8.150 0.005 0.000 0.486