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 2k25_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSLVPRGSMQ IFVKTLTGKT ITLEVEPSDT IENVKAKIQD KEGIPPDQQR DATA SEQUENCE LIFAGKQLED GRTLSEYNIQ KESTLHLVLR LRGYADLRED PDRQDHHPGS DATA SEQUENCE GAQ 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 3.937 3.960 -0.038 0.000 0.244 1 G C 0.000 174.876 174.900 -0.040 0.000 0.946 1 G CA 0.000 45.076 45.100 -0.040 0.000 0.502 2 S N 2.470 118.144 115.700 -0.044 0.000 2.562 2 S HA 0.192 4.637 4.470 -0.042 0.000 0.274 2 S C -1.798 172.775 174.600 -0.046 0.000 1.160 2 S CA 0.435 58.610 58.200 -0.041 0.000 0.933 2 S CB 0.687 63.868 63.200 -0.031 0.000 1.100 2 S HN -0.191 8.090 8.310 -0.048 0.000 0.468 3 L N 2.091 123.286 121.223 -0.047 0.000 2.350 3 L HA 0.378 4.692 4.340 -0.043 0.000 0.260 3 L C -1.417 175.430 176.870 -0.038 0.000 1.015 3 L CA -0.916 53.896 54.840 -0.046 0.000 0.821 3 L CB 1.112 43.137 42.059 -0.057 0.000 1.370 3 L HN 0.089 8.291 8.230 -0.046 0.000 0.416 4 V N 1.465 121.359 119.914 -0.033 0.000 2.439 4 V HA 0.234 4.336 4.120 -0.030 0.000 0.282 4 V C -0.578 175.500 176.094 -0.027 0.000 1.039 4 V CA -2.290 59.993 62.300 -0.028 0.000 0.913 4 V CB 0.249 32.058 31.823 -0.023 0.000 0.983 4 V HN 0.013 8.184 8.190 -0.033 0.000 0.460 5 P HA 0.211 4.617 4.420 -0.024 0.000 0.274 5 P C -1.132 176.158 177.300 -0.017 0.000 1.260 5 P CA -0.724 62.362 63.100 -0.023 0.000 0.793 5 P CB 0.862 32.546 31.700 -0.027 0.000 1.048 6 R N 0.768 121.260 120.500 -0.013 0.000 2.167 6 R HA 0.000 4.336 4.340 -0.006 0.000 0.195 6 R C 1.305 177.603 176.300 -0.003 0.000 1.027 6 R CA 0.731 56.827 56.100 -0.007 0.000 1.114 6 R CB 0.402 30.699 30.300 -0.005 0.000 1.075 6 R HN 0.363 8.625 8.270 -0.014 0.000 0.538 7 G N -0.734 108.064 108.800 -0.004 0.000 2.920 7 G HA2 -0.050 3.912 3.960 0.003 0.000 0.208 7 G HA3 -0.050 3.909 3.960 -0.002 0.000 0.208 7 G C -0.550 174.345 174.900 -0.007 0.000 1.159 7 G CA -0.480 44.619 45.100 -0.002 0.000 0.784 7 G HN -0.030 8.256 8.290 -0.007 0.000 0.535 8 S N -0.473 115.220 115.700 -0.012 0.000 3.561 8 S HA -0.210 4.248 4.470 -0.020 0.000 0.318 8 S C -1.320 173.267 174.600 -0.021 0.000 1.181 8 S CA 0.327 58.517 58.200 -0.016 0.000 0.916 8 S CB -0.257 62.935 63.200 -0.012 0.000 0.966 8 S HN -0.238 7.993 8.310 -0.013 0.071 0.550 9 M N -1.229 118.358 119.600 -0.022 0.000 2.238 9 M HA 0.177 4.642 4.480 -0.025 0.000 0.350 9 M C -1.087 175.190 176.300 -0.038 0.000 1.138 9 M CA -0.608 54.677 55.300 -0.025 0.000 1.040 9 M CB 0.312 32.901 32.600 -0.018 0.000 1.639 9 M HN -0.465 7.783 8.290 -0.020 0.030 0.451 10 Q N 0.882 120.652 119.800 -0.050 0.000 2.372 10 Q HA 0.255 4.547 4.340 -0.079 0.000 0.273 10 Q C -1.849 174.098 176.000 -0.088 0.000 1.078 10 Q CA -0.597 55.157 55.803 -0.083 0.000 0.806 10 Q CB 2.942 31.613 28.738 -0.110 0.000 1.332 10 Q HN 0.174 8.418 8.270 -0.043 0.000 0.435 11 I N -0.486 120.020 120.570 -0.107 0.000 3.279 11 I HA 0.134 4.272 4.170 -0.053 0.000 0.315 11 I C -2.225 173.832 176.117 -0.099 0.000 1.225 11 I CA -1.217 60.046 61.300 -0.061 0.000 0.947 11 I CB 3.630 41.642 38.000 0.021 0.000 1.293 11 I HN 0.149 8.288 8.210 -0.118 0.000 0.468 12 F N 2.157 122.153 119.950 0.076 0.000 2.411 12 F HA 0.345 4.901 4.527 0.048 0.000 0.352 12 F C -1.811 174.083 175.800 0.158 0.000 1.123 12 F CA -0.893 57.160 58.000 0.090 0.000 1.044 12 F CB 1.215 40.279 39.000 0.107 0.000 1.135 12 F HN 0.430 8.881 8.300 0.251 0.000 0.461 13 V N 4.130 124.230 119.914 0.311 0.000 2.638 13 V HA 0.261 4.761 4.120 0.393 -0.144 0.306 13 V C -1.672 174.394 176.094 -0.046 0.000 1.052 13 V CA -1.325 61.088 62.300 0.189 0.000 0.885 13 V CB 3.180 35.092 31.823 0.148 0.000 0.999 13 V HN 0.022 8.388 8.190 0.292 0.000 0.424 14 K N 5.678 125.875 120.400 -0.338 0.000 2.376 14 K HA 0.627 4.970 4.320 -0.158 -0.118 0.257 14 K C -0.071 176.471 176.600 -0.096 0.000 0.939 14 K CA -2.201 53.908 56.287 -0.298 0.000 0.809 14 K CB 2.037 34.207 32.500 -0.551 0.000 1.121 14 K HN 0.308 8.288 8.250 -0.450 0.000 0.425 15 T N 0.970 115.503 114.554 -0.035 0.000 2.771 15 T HA 0.130 4.497 4.350 0.030 0.000 0.290 15 T C 1.467 176.171 174.700 0.006 0.000 1.005 15 T CA -2.010 60.094 62.100 0.007 0.000 0.944 15 T CB 1.483 70.359 68.868 0.014 0.000 1.147 15 T HN 0.322 8.538 8.240 -0.039 0.000 0.534 16 L N -2.833 118.401 121.223 0.018 0.000 2.179 16 L HA -0.000 4.351 4.340 0.019 0.000 0.208 16 L C 1.751 178.626 176.870 0.009 0.000 1.096 16 L CA 2.730 57.580 54.840 0.017 0.000 0.779 16 L CB -0.300 41.771 42.059 0.021 0.000 0.922 16 L HN 0.295 8.539 8.230 0.023 0.000 0.443 17 T N -3.203 111.355 114.554 0.008 0.000 2.978 17 T HA -0.088 4.265 4.350 0.005 0.000 0.262 17 T C 0.954 175.654 174.700 -0.000 0.000 1.063 17 T CA 0.597 62.700 62.100 0.005 0.000 1.140 17 T CB 0.629 69.502 68.868 0.009 0.000 0.886 17 T HN -0.358 7.888 8.240 0.010 0.000 0.470 18 G N 0.232 109.029 108.800 -0.005 0.000 2.485 18 G HA2 -0.249 3.696 3.960 -0.025 0.000 0.181 18 G HA3 -0.249 3.705 3.960 -0.009 0.000 0.181 18 G C -1.179 173.716 174.900 -0.009 0.000 0.999 18 G CA -0.456 44.636 45.100 -0.013 0.000 0.721 18 G HN -0.314 7.974 8.290 -0.003 0.000 0.486 19 K N 1.814 122.214 120.400 0.001 0.000 2.414 19 K HA 0.027 4.353 4.320 0.011 0.000 0.272 19 K C -1.397 175.208 176.600 0.008 0.000 0.993 19 K CA -0.074 56.219 56.287 0.009 0.000 0.964 19 K CB 0.598 33.107 32.500 0.016 0.000 0.925 19 K HN -0.393 7.859 8.250 0.003 0.000 0.487 20 T N 3.966 118.532 114.554 0.020 0.000 2.841 20 T HA 0.722 5.278 4.350 0.028 -0.189 0.283 20 T C -0.693 174.025 174.700 0.030 0.000 1.000 20 T CA -1.142 60.979 62.100 0.035 0.000 0.977 20 T CB 1.665 70.575 68.868 0.071 0.000 0.979 20 T HN -0.091 8.161 8.240 0.021 0.000 0.446 21 I N 1.483 122.073 120.570 0.034 0.000 2.582 21 I HA 0.326 4.501 4.170 0.008 0.000 0.292 21 I C -1.506 174.618 176.117 0.012 0.000 1.066 21 I CA -2.455 58.857 61.300 0.020 0.000 1.053 21 I CB 2.564 40.580 38.000 0.026 0.000 1.241 21 I HN -0.301 7.937 8.210 0.047 0.000 0.421 22 T N 5.032 119.576 114.554 -0.017 0.000 2.851 22 T HA 0.022 4.338 4.350 -0.058 0.000 0.298 22 T C -0.499 174.190 174.700 -0.018 0.000 0.977 22 T CA 0.374 62.450 62.100 -0.040 0.000 1.126 22 T CB 0.699 69.529 68.868 -0.064 0.000 0.916 22 T HN 0.087 8.316 8.240 -0.020 0.000 0.529 23 L N 4.173 125.388 121.223 -0.013 0.000 2.333 23 L HA 0.270 4.609 4.340 -0.002 0.000 0.263 23 L C -1.798 175.066 176.870 -0.011 0.000 1.014 23 L CA -1.561 53.279 54.840 -0.000 0.000 0.820 23 L CB 4.429 46.502 42.059 0.023 0.000 1.352 23 L HN 0.262 8.479 8.230 -0.021 0.000 0.421 24 E N 0.280 120.474 120.200 -0.009 0.000 2.283 24 E HA 0.103 4.442 4.350 -0.018 0.000 0.271 24 E C -1.658 174.934 176.600 -0.012 0.000 1.031 24 E CA -0.842 55.550 56.400 -0.013 0.000 0.868 24 E CB 1.162 30.855 29.700 -0.011 0.000 1.094 24 E HN 0.283 8.640 8.360 -0.005 0.000 0.401 25 V N -4.275 115.630 119.914 -0.015 0.000 2.925 25 V HA 0.316 4.423 4.120 -0.023 0.000 0.311 25 V C -1.619 174.464 176.094 -0.017 0.000 1.104 25 V CA -2.108 60.181 62.300 -0.018 0.000 0.954 25 V CB 2.739 34.553 31.823 -0.016 0.000 1.022 25 V HN -0.078 8.103 8.190 -0.015 0.000 0.427 26 E N 1.045 121.232 120.200 -0.021 0.000 2.389 26 E HA 0.311 4.653 4.350 -0.013 0.000 0.281 26 E C -2.544 174.045 176.600 -0.018 0.000 1.111 26 E CA -1.774 54.617 56.400 -0.016 0.000 0.869 26 E CB 3.658 33.353 29.700 -0.010 0.000 1.259 26 E HN 0.113 8.456 8.360 -0.029 0.000 0.434 27 P HA -0.012 4.400 4.420 -0.013 0.000 0.221 27 P C -0.391 176.906 177.300 -0.004 0.000 1.150 27 P CA 2.015 65.109 63.100 -0.008 0.000 0.800 27 P CB 0.645 32.343 31.700 -0.003 0.000 0.787 28 S N -4.035 111.664 115.700 -0.003 0.000 2.554 28 S HA 0.072 4.543 4.470 0.002 0.000 0.226 28 S C -1.576 173.021 174.600 -0.004 0.000 0.980 28 S CA -1.121 57.079 58.200 0.000 0.000 0.939 28 S CB 0.403 63.607 63.200 0.007 0.000 0.832 28 S HN 0.084 8.365 8.310 -0.003 0.027 0.486 29 D N 1.789 122.183 120.400 -0.011 0.000 2.392 29 D HA 0.179 4.812 4.640 -0.011 0.000 0.228 29 D C -1.901 174.383 176.300 -0.026 0.000 1.074 29 D CA -0.034 53.957 54.000 -0.015 0.000 0.838 29 D CB 1.102 41.894 40.800 -0.012 0.000 1.067 29 D HN -0.855 7.313 8.370 -0.012 0.195 0.511 30 T N 1.694 116.230 114.554 -0.030 0.000 2.897 30 T HA 0.224 4.541 4.350 -0.055 0.000 0.278 30 T C 1.050 175.725 174.700 -0.042 0.000 0.981 30 T CA -1.986 60.086 62.100 -0.047 0.000 0.973 30 T CB 1.750 70.583 68.868 -0.058 0.000 1.092 30 T HN -0.070 8.155 8.240 -0.025 0.000 0.543 31 I N 2.193 122.732 120.570 -0.052 0.000 2.399 31 I HA -0.445 3.708 4.170 -0.029 0.000 0.254 31 I C 1.405 177.505 176.117 -0.029 0.000 1.146 31 I CA 3.715 64.993 61.300 -0.038 0.000 1.412 31 I CB -0.171 37.803 38.000 -0.043 0.000 1.076 31 I HN 0.811 8.979 8.210 -0.070 0.000 0.432 32 E N -0.730 119.450 120.200 -0.034 0.000 2.049 32 E HA -0.441 3.895 4.350 -0.024 0.000 0.198 32 E C 1.500 178.090 176.600 -0.017 0.000 1.007 32 E CA 3.423 59.807 56.400 -0.025 0.000 0.809 32 E CB -0.566 29.118 29.700 -0.028 0.000 0.749 32 E HN 0.103 8.405 8.360 -0.044 0.032 0.450 33 N N -1.972 116.718 118.700 -0.017 0.000 2.250 33 N HA -0.079 4.655 4.740 -0.009 0.000 0.181 33 N C 2.682 178.187 175.510 -0.009 0.000 1.017 33 N CA 2.329 55.373 53.050 -0.011 0.000 0.866 33 N CB 0.477 38.959 38.487 -0.009 0.000 0.985 33 N HN -0.684 7.684 8.380 -0.021 0.000 0.429 34 V N 1.203 121.110 119.914 -0.011 0.000 2.453 34 V HA -0.524 3.749 4.120 -0.007 -0.157 0.252 34 V C 1.085 177.178 176.094 -0.002 0.000 1.068 34 V CA 4.125 66.421 62.300 -0.008 0.000 1.070 34 V CB -0.696 31.121 31.823 -0.011 0.000 0.664 34 V HN 0.156 8.337 8.190 -0.016 0.000 0.461 35 K N -0.324 120.074 120.400 -0.003 0.000 2.218 35 K HA -0.413 3.911 4.320 0.007 0.000 0.205 35 K C 1.752 178.356 176.600 0.006 0.000 1.046 35 K CA 2.847 59.136 56.287 0.003 0.000 0.933 35 K CB -1.302 31.198 32.500 -0.000 0.000 0.728 35 K HN 0.027 8.249 8.250 -0.008 0.023 0.454 36 A N -1.730 121.092 122.820 0.002 0.000 1.968 36 A HA -0.132 4.192 4.320 0.007 0.000 0.217 36 A C 2.125 179.711 177.584 0.004 0.000 1.169 36 A CA 2.518 54.557 52.037 0.004 0.000 0.638 36 A CB -0.718 18.282 19.000 0.000 0.000 0.812 36 A HN 0.209 8.200 8.150 -0.001 0.159 0.446 37 K N -1.395 119.006 120.400 0.001 0.000 2.044 37 K HA -0.198 4.119 4.320 -0.004 0.000 0.204 37 K C 2.485 179.087 176.600 0.003 0.000 1.049 37 K CA 2.757 59.044 56.287 -0.001 0.000 0.945 37 K CB 0.061 32.558 32.500 -0.005 0.000 0.724 37 K HN -0.347 7.761 8.250 0.001 0.143 0.440 38 I N 1.655 122.231 120.570 0.010 0.000 2.394 38 I HA -0.261 3.918 4.170 0.015 0.000 0.251 38 I C 0.874 177.006 176.117 0.024 0.000 1.136 38 I CA 2.519 63.830 61.300 0.017 0.000 1.425 38 I CB -0.452 37.562 38.000 0.024 0.000 1.079 38 I HN -0.182 8.033 8.210 0.009 0.000 0.425 39 Q N -0.324 119.491 119.800 0.025 0.000 2.170 39 Q HA -0.293 4.131 4.340 0.045 -0.057 0.203 39 Q C 2.106 178.134 176.000 0.046 0.000 0.976 39 Q CA 3.286 59.111 55.803 0.037 0.000 0.858 39 Q CB -0.546 28.210 28.738 0.030 0.000 0.907 39 Q HN -0.071 8.190 8.270 0.018 0.020 0.433 40 D N -2.754 117.660 120.400 0.023 0.000 2.234 40 D HA -0.199 4.452 4.640 0.018 0.000 0.205 40 D C 0.909 177.203 176.300 -0.010 0.000 0.962 40 D CA 2.627 56.631 54.000 0.007 0.000 0.855 40 D CB -0.113 40.681 40.800 -0.009 0.000 0.951 40 D HN -0.516 7.732 8.370 0.015 0.132 0.500 41 K N -2.411 117.990 120.400 0.002 0.000 2.021 41 K HA -0.166 4.137 4.320 -0.028 0.000 0.205 41 K C 2.235 178.846 176.600 0.018 0.000 1.047 41 K CA 2.518 58.802 56.287 -0.005 0.000 0.943 41 K CB 0.305 32.807 32.500 0.003 0.000 0.725 41 K HN -0.523 7.580 8.250 0.011 0.154 0.439 42 E N -5.663 114.570 120.200 0.055 0.000 2.441 42 E HA 0.147 4.684 4.350 0.120 -0.114 0.207 42 E C -0.360 176.324 176.600 0.141 0.000 0.803 42 E CA -0.472 55.987 56.400 0.099 0.000 1.240 42 E CB 3.472 33.214 29.700 0.070 0.000 1.233 42 E HN -0.217 8.171 8.360 0.048 0.000 0.590 43 G N -2.007 106.852 108.800 0.099 0.000 2.141 43 G HA2 -0.242 3.888 3.960 0.078 0.000 0.195 43 G HA3 -0.242 3.791 3.960 0.122 0.000 0.195 43 G C -0.317 174.613 174.900 0.050 0.000 1.012 43 G CA -0.082 45.072 45.100 0.089 0.000 0.696 43 G HN -0.597 7.736 8.290 0.071 0.000 0.508 44 I N 1.371 121.966 120.570 0.043 0.000 2.556 44 I HA 0.089 4.274 4.170 0.025 0.000 0.284 44 I C -1.223 174.907 176.117 0.022 0.000 1.114 44 I CA -3.783 57.535 61.300 0.030 0.000 1.418 44 I CB -0.799 37.219 38.000 0.031 0.000 1.394 44 I HN -0.359 7.880 8.210 0.048 0.000 0.552 45 P HA 0.374 4.799 4.420 0.009 0.000 0.271 45 P C -1.253 176.052 177.300 0.009 0.000 1.226 45 P CA -1.885 61.220 63.100 0.009 0.000 0.765 45 P CB 0.063 31.765 31.700 0.005 0.000 0.835 46 P HA -0.048 4.376 4.420 0.006 0.000 0.223 46 P C -0.388 176.912 177.300 -0.000 0.000 1.151 46 P CA 1.508 64.610 63.100 0.003 0.000 0.787 46 P CB 0.168 31.868 31.700 -0.001 0.000 0.788 47 D N -2.411 117.988 120.400 -0.001 0.000 2.149 47 D HA -0.177 4.460 4.640 -0.005 0.000 0.198 47 D C 0.979 177.279 176.300 0.000 0.000 0.990 47 D CA 2.360 56.359 54.000 -0.002 0.000 0.839 47 D CB -0.040 40.758 40.800 -0.003 0.000 0.948 47 D HN 0.188 8.521 8.370 0.000 0.038 0.460 48 Q N -2.929 116.873 119.800 0.004 0.000 2.350 48 Q HA 0.155 4.498 4.340 0.006 0.000 0.225 48 Q C -0.767 175.239 176.000 0.011 0.000 0.878 48 Q CA -0.348 55.459 55.803 0.006 0.000 0.935 48 Q CB 1.657 30.399 28.738 0.006 0.000 1.099 48 Q HN -0.587 7.673 8.270 0.004 0.013 0.527 49 Q N 0.564 120.372 119.800 0.012 0.000 2.326 49 Q HA -0.265 4.089 4.340 0.022 0.000 0.314 49 Q C -1.081 174.930 176.000 0.020 0.000 1.091 49 Q CA 0.906 56.720 55.803 0.018 0.000 0.974 49 Q CB 0.685 29.434 28.738 0.018 0.000 1.220 49 Q HN -0.526 7.656 8.270 0.009 0.093 0.398 50 R N 2.317 122.834 120.500 0.029 0.000 2.460 50 R HA 0.177 4.533 4.340 0.026 0.000 0.303 50 R C -1.644 174.682 176.300 0.044 0.000 0.968 50 R CA -2.532 53.588 56.100 0.033 0.000 0.889 50 R CB 0.946 31.268 30.300 0.036 0.000 1.123 50 R HN 0.209 8.499 8.270 0.033 0.000 0.455 51 L N 4.110 125.358 121.223 0.043 0.000 2.265 51 L HA 0.309 4.684 4.340 0.057 0.000 0.289 51 L C -1.966 174.951 176.870 0.078 0.000 1.033 51 L CA -0.542 54.330 54.840 0.054 0.000 0.814 51 L CB 1.701 43.781 42.059 0.035 0.000 1.203 51 L HN 0.326 8.577 8.230 0.036 0.000 0.423 52 I N 7.159 127.783 120.570 0.091 0.000 2.382 52 I HA 0.220 4.582 4.170 0.091 -0.138 0.286 52 I C -2.171 174.023 176.117 0.127 0.000 1.002 52 I CA -0.733 60.622 61.300 0.092 0.000 1.135 52 I CB 1.332 39.377 38.000 0.075 0.000 1.288 52 I HN -0.125 8.139 8.210 0.090 0.000 0.448 53 F N 8.514 128.440 119.950 -0.040 0.000 2.518 53 F HA 0.528 4.988 4.527 -0.111 0.000 0.323 53 F C -0.898 174.871 175.800 -0.052 0.000 1.129 53 F CA -2.809 55.155 58.000 -0.059 0.000 0.920 53 F CB 3.570 42.560 39.000 -0.017 0.000 1.160 53 F HN 0.750 9.051 8.300 0.178 0.106 0.440 54 A N 7.475 130.008 122.820 -0.479 0.000 2.832 54 A HA -0.442 3.663 4.320 -0.357 0.000 0.280 54 A C -0.498 176.915 177.584 -0.284 0.000 1.464 54 A CA 1.073 52.786 52.037 -0.541 0.000 0.804 54 A CB -2.122 16.295 19.000 -0.972 0.000 1.020 54 A HN 1.313 9.391 8.150 -0.120 0.000 0.563 55 G N -5.594 103.111 108.800 -0.159 0.000 2.225 55 G HA2 -0.468 3.467 3.960 -0.040 0.000 0.254 55 G HA3 -0.468 3.441 3.960 -0.084 0.000 0.254 55 G C -0.452 174.412 174.900 -0.060 0.000 0.988 55 G CA 0.023 45.074 45.100 -0.082 0.000 0.625 55 G HN 0.253 8.432 8.290 -0.140 0.027 0.527 56 K N 3.320 123.668 120.400 -0.086 0.000 2.234 56 K HA 0.236 4.543 4.320 -0.022 0.000 0.277 56 K C -1.119 175.498 176.600 0.029 0.000 1.038 56 K CA -1.914 54.353 56.287 -0.034 0.000 0.888 56 K CB 0.956 33.423 32.500 -0.055 0.000 1.091 56 K HN -0.206 7.737 8.250 -0.160 0.212 0.467 57 Q N 5.643 125.465 119.800 0.038 0.000 2.312 57 Q HA 0.680 5.259 4.340 0.071 -0.197 0.236 57 Q C -1.220 174.822 176.000 0.070 0.000 0.965 57 Q CA -0.700 55.137 55.803 0.057 0.000 0.894 57 Q CB 0.784 29.548 28.738 0.043 0.000 1.225 57 Q HN 0.318 8.602 8.270 0.024 0.000 0.478 58 L N 0.767 122.034 121.223 0.074 0.000 2.205 58 L HA 0.384 4.772 4.340 0.080 0.000 0.242 58 L C -0.312 176.585 176.870 0.044 0.000 1.115 58 L CA -0.874 54.012 54.840 0.076 0.000 0.987 58 L CB 2.531 44.654 42.059 0.108 0.000 1.568 58 L HN 0.429 8.700 8.230 0.068 0.000 0.450 59 E N -2.537 117.681 120.200 0.029 0.000 2.820 59 E HA 0.081 4.433 4.350 0.004 0.000 0.210 59 E C -0.773 175.809 176.600 -0.030 0.000 1.005 59 E CA 0.060 56.463 56.400 0.005 0.000 1.678 59 E CB 1.462 31.171 29.700 0.015 0.000 2.013 59 E HN 0.247 8.631 8.360 0.041 0.000 1.011 60 D N 0.625 120.999 120.400 -0.044 0.000 2.478 60 D HA -0.086 4.506 4.640 -0.081 0.000 0.234 60 D C 0.354 176.529 176.300 -0.209 0.000 1.154 60 D CA 1.090 55.016 54.000 -0.123 0.000 0.874 60 D CB 0.916 41.623 40.800 -0.154 0.000 1.198 60 D HN -0.202 8.168 8.370 0.000 0.000 0.455 61 G N 1.726 110.406 108.800 -0.200 0.000 3.302 61 G HA2 0.245 4.088 3.960 -0.196 0.000 0.338 61 G HA3 0.245 4.132 3.960 -0.122 0.000 0.338 61 G C -1.742 173.027 174.900 -0.218 0.000 1.405 61 G CA -0.385 44.602 45.100 -0.187 0.000 1.090 61 G HN 0.386 8.581 8.290 -0.159 0.000 0.482 62 R N 1.341 121.639 120.500 -0.336 0.000 2.912 62 R HA 0.345 4.594 4.340 -0.151 0.000 0.262 62 R C -0.835 175.369 176.300 -0.160 0.000 1.057 62 R CA -2.162 53.785 56.100 -0.255 0.000 0.981 62 R CB 3.639 33.730 30.300 -0.349 0.000 1.201 62 R HN -0.116 7.889 8.270 -0.442 0.000 0.484 63 T N -1.806 112.712 114.554 -0.060 0.000 2.868 63 T HA 0.040 4.365 4.350 -0.041 0.000 0.292 63 T C 1.167 175.879 174.700 0.020 0.000 1.028 63 T CA -0.684 61.403 62.100 -0.022 0.000 1.059 63 T CB 0.794 69.661 68.868 -0.003 0.000 0.991 63 T HN 0.087 8.306 8.240 -0.037 0.000 0.531 64 L N 0.036 121.261 121.223 0.004 0.000 2.201 64 L HA -0.239 4.121 4.340 0.034 0.000 0.212 64 L C 2.018 178.909 176.870 0.035 0.000 1.105 64 L CA 2.919 57.767 54.840 0.012 0.000 0.775 64 L CB -0.838 41.202 42.059 -0.032 0.000 0.913 64 L HN 0.600 8.820 8.230 -0.016 0.000 0.440 65 S N -1.258 114.459 115.700 0.029 0.000 2.371 65 S HA -0.197 4.286 4.470 0.021 0.000 0.224 65 S C 1.596 176.224 174.600 0.047 0.000 1.029 65 S CA 3.093 61.310 58.200 0.029 0.000 0.978 65 S CB 0.062 63.274 63.200 0.019 0.000 0.833 65 S HN -0.261 8.035 8.310 0.019 0.026 0.466 66 E N -0.183 120.058 120.200 0.069 0.000 2.076 66 E HA -0.172 4.216 4.350 0.064 0.000 0.190 66 E C 1.525 178.219 176.600 0.156 0.000 0.979 66 E CA 2.168 58.624 56.400 0.094 0.000 0.807 66 E CB 0.165 29.921 29.700 0.092 0.000 0.761 66 E HN -0.571 7.825 8.360 0.060 0.000 0.454 67 Y N -2.495 117.799 120.300 -0.010 0.000 2.511 67 Y HA -0.103 4.447 4.550 0.001 0.000 0.279 67 Y C -1.328 174.568 175.900 -0.005 0.000 1.157 67 Y CA 0.625 58.721 58.100 -0.007 0.000 1.300 67 Y CB 0.145 38.597 38.460 -0.013 0.000 1.052 67 Y HN -0.097 8.217 8.280 0.236 0.108 0.529 68 N N -3.692 115.052 118.700 0.074 0.000 2.716 68 N HA -0.387 4.450 4.740 0.022 -0.084 0.250 68 N C -1.180 174.341 175.510 0.020 0.000 1.033 68 N CA 1.436 54.498 53.050 0.021 0.000 0.727 68 N CB -1.796 36.684 38.487 -0.011 0.000 0.950 68 N HN -0.665 7.538 8.380 0.094 0.234 0.541 69 I N -8.647 111.943 120.570 0.034 0.000 2.822 69 I HA 0.312 4.502 4.170 0.033 0.000 0.312 69 I C -0.688 175.340 176.117 -0.148 0.000 1.011 69 I CA -1.777 59.511 61.300 -0.020 0.000 1.105 69 I CB 2.082 40.088 38.000 0.010 0.000 1.291 69 I HN -0.814 7.428 8.210 0.061 0.005 0.474 70 Q N 2.249 121.855 119.800 -0.323 0.000 2.509 70 Q HA 0.068 4.306 4.340 -0.171 0.000 0.230 70 Q C -0.657 174.955 176.000 -0.646 0.000 1.089 70 Q CA -0.478 55.131 55.803 -0.324 0.000 0.901 70 Q CB -0.615 28.104 28.738 -0.031 0.000 1.208 70 Q HN 0.251 8.307 8.270 -0.356 0.000 0.529 71 K N 3.228 123.400 120.400 -0.381 0.000 2.402 71 K HA 0.049 4.116 4.320 -0.421 0.000 0.204 71 K C -0.466 176.056 176.600 -0.131 0.000 1.056 71 K CA -0.201 55.900 56.287 -0.311 0.000 1.069 71 K CB 0.906 33.261 32.500 -0.242 0.000 0.888 71 K HN -0.135 7.968 8.250 -0.246 0.000 0.546 72 E N -2.269 117.877 120.200 -0.091 0.000 2.368 72 E HA 0.012 4.346 4.350 -0.025 0.000 0.188 72 E C -0.561 176.043 176.600 0.005 0.000 1.061 72 E CA 0.772 57.153 56.400 -0.032 0.000 0.933 72 E CB -0.102 29.583 29.700 -0.024 0.000 1.091 72 E HN -0.046 8.246 8.360 -0.112 0.000 0.458 73 S N -1.340 114.371 115.700 0.017 0.000 3.386 73 S HA 0.120 4.637 4.470 0.078 0.000 0.181 73 S C -0.437 174.239 174.600 0.126 0.000 0.763 73 S CA -0.167 58.078 58.200 0.075 0.000 0.847 73 S CB 1.445 64.698 63.200 0.089 0.000 0.980 73 S HN -0.606 7.579 8.310 -0.021 0.113 0.676 74 T N 3.213 117.844 114.554 0.129 0.000 2.985 74 T HA 0.248 4.741 4.350 0.239 0.000 0.315 74 T C -2.173 172.556 174.700 0.049 0.000 1.001 74 T CA 0.024 62.218 62.100 0.156 0.000 1.016 74 T CB 1.789 70.749 68.868 0.153 0.000 0.993 74 T HN -0.183 8.131 8.240 0.122 0.000 0.454 75 L N 5.371 126.638 121.223 0.073 0.000 2.410 75 L HA 0.477 4.754 4.340 -0.105 0.000 0.270 75 L C -2.162 174.809 176.870 0.168 0.000 0.983 75 L CA -0.664 54.177 54.840 0.002 0.000 0.822 75 L CB 3.880 45.950 42.059 0.019 0.000 1.285 75 L HN -0.117 8.227 8.230 0.190 0.000 0.409 76 H N 3.938 123.074 119.070 0.109 0.000 2.762 76 H HA 0.308 4.915 4.556 0.085 0.000 0.310 76 H C -1.480 173.890 175.328 0.069 0.000 1.004 76 H CA -1.923 54.176 56.048 0.085 0.000 1.267 76 H CB 1.207 31.014 29.762 0.075 0.000 1.437 76 H HN -0.081 8.123 8.280 -0.126 0.000 0.498 77 L N 1.828 123.151 121.223 0.166 0.000 2.401 77 L HA 0.575 5.095 4.340 0.101 -0.119 0.263 77 L C -2.001 174.917 176.870 0.080 0.000 1.004 77 L CA -0.968 53.933 54.840 0.102 0.000 0.881 77 L CB 1.018 43.119 42.059 0.070 0.000 1.219 77 L HN 0.064 8.394 8.230 0.167 0.000 0.441 78 V N 0.610 120.568 119.914 0.073 0.000 2.777 78 V HA 0.215 4.363 4.120 0.048 0.000 0.306 78 V C -1.639 174.482 176.094 0.044 0.000 1.112 78 V CA -1.699 60.633 62.300 0.054 0.000 0.917 78 V CB 3.749 35.603 31.823 0.052 0.000 1.018 78 V HN -0.070 8.169 8.190 0.081 0.000 0.426 79 L N 7.085 128.329 121.223 0.034 0.000 2.294 79 L HA 0.182 4.539 4.340 0.029 0.000 0.283 79 L C -0.542 176.342 176.870 0.023 0.000 1.015 79 L CA -0.840 54.016 54.840 0.027 0.000 0.831 79 L CB 0.760 42.833 42.059 0.023 0.000 1.217 79 L HN 0.133 8.383 8.230 0.033 0.000 0.420 80 R N 5.445 125.958 120.500 0.021 0.000 3.059 80 R HA -0.338 4.012 4.340 0.017 0.000 0.251 80 R C -1.316 174.995 176.300 0.020 0.000 0.886 80 R CA 0.195 56.306 56.100 0.018 0.000 0.634 80 R CB -1.244 29.063 30.300 0.013 0.000 1.282 80 R HN 0.441 8.724 8.270 0.023 0.000 0.487 81 L N -4.267 116.970 121.223 0.023 0.000 2.473 81 L HA -0.067 4.292 4.340 0.032 0.000 0.280 81 L C -0.370 176.516 176.870 0.027 0.000 1.266 81 L CA 1.135 55.991 54.840 0.028 0.000 0.824 81 L CB -0.368 41.708 42.059 0.028 0.000 1.091 81 L HN -0.194 8.050 8.230 0.024 0.000 0.534 82 R N 0.103 120.625 120.500 0.037 0.000 3.350 82 R HA 0.024 4.381 4.340 0.028 0.000 0.148 82 R C -0.949 175.385 176.300 0.056 0.000 0.732 82 R CA -0.107 56.016 56.100 0.039 0.000 1.152 82 R CB 1.488 31.808 30.300 0.033 0.000 1.613 82 R HN 0.555 8.852 8.270 0.044 0.000 0.529 83 G N -0.302 108.547 108.800 0.081 0.000 2.826 83 G HA2 -0.228 3.775 3.960 0.071 0.000 0.623 83 G HA3 -0.228 3.773 3.960 0.068 0.000 0.623 83 G C -1.916 173.085 174.900 0.168 0.000 1.127 83 G CA -0.457 44.697 45.100 0.090 0.000 1.165 83 G HN -0.355 7.986 8.290 0.084 0.000 0.504 84 Y N 4.100 124.401 120.300 0.001 0.000 2.265 84 Y HA 0.005 4.555 4.550 -0.000 0.000 0.325 84 Y C -2.503 173.396 175.900 -0.001 0.000 1.190 84 Y CA -0.120 57.980 58.100 0.000 0.000 1.224 84 Y CB 1.520 39.980 38.460 0.000 0.000 1.200 84 Y HN -0.245 8.120 8.280 0.141 0.000 0.421 85 A N 7.134 129.702 122.820 -0.420 0.000 2.485 85 A HA 0.724 4.973 4.320 -0.342 -0.135 0.292 85 A C -2.007 175.321 177.584 -0.427 0.000 1.147 85 A CA -0.906 50.914 52.037 -0.362 0.000 0.750 85 A CB 3.057 21.962 19.000 -0.158 0.000 1.331 85 A HN -0.065 7.885 8.150 -0.333 0.000 0.419 86 D N -1.879 118.353 120.400 -0.279 0.000 2.764 86 D HA 0.106 4.642 4.640 -0.173 0.000 0.293 86 D C -0.793 175.435 176.300 -0.120 0.000 1.287 86 D CA 0.083 53.960 54.000 -0.205 0.000 0.768 86 D CB 2.136 42.788 40.800 -0.247 0.000 1.288 86 D HN 0.180 8.423 8.370 -0.212 0.000 0.426 87 L N -3.392 117.781 121.223 -0.084 0.000 2.463 87 L HA 0.078 4.385 4.340 -0.054 0.000 0.219 87 L C -0.488 176.357 176.870 -0.042 0.000 1.088 87 L CA 0.521 55.328 54.840 -0.055 0.000 0.849 87 L CB 0.587 42.620 42.059 -0.043 0.000 1.012 87 L HN -0.036 8.144 8.230 -0.083 0.000 0.468 88 R N -1.707 118.768 120.500 -0.041 0.000 2.787 88 R HA 0.084 4.440 4.340 -0.019 -0.028 0.271 88 R C -0.475 175.816 176.300 -0.014 0.000 0.993 88 R CA -1.363 54.723 56.100 -0.023 0.000 0.993 88 R CB 1.805 32.096 30.300 -0.015 0.000 1.155 88 R HN -0.870 7.559 8.270 -0.054 -0.191 0.486 89 E N 0.353 120.553 120.200 0.000 0.000 2.246 89 E HA -0.265 4.095 4.350 0.016 0.000 0.211 89 E C -1.451 175.163 176.600 0.024 0.000 1.278 89 E CA 0.914 57.325 56.400 0.019 0.000 0.694 89 E CB -0.816 28.908 29.700 0.040 0.000 1.166 89 E HN 0.392 8.751 8.360 -0.002 0.000 0.370 90 D N -2.754 117.651 120.400 0.008 0.000 2.423 90 D HA 0.227 4.882 4.640 0.026 0.000 0.235 90 D C -1.956 174.350 176.300 0.010 0.000 1.011 90 D CA -2.474 51.532 54.000 0.009 0.000 0.963 90 D CB 0.687 41.479 40.800 -0.013 0.000 1.349 90 D HN -0.288 8.083 8.370 0.001 0.000 0.508 91 P HA -0.020 4.406 4.420 0.010 0.000 0.267 91 P C -1.801 175.500 177.300 0.001 0.000 1.328 91 P CA -0.001 63.105 63.100 0.010 0.000 0.990 91 P CB -0.218 31.491 31.700 0.015 0.000 1.168 92 D N 1.787 122.185 120.400 -0.003 0.000 2.878 92 D HA 0.311 4.947 4.640 -0.006 0.000 0.211 92 D C -0.926 175.365 176.300 -0.014 0.000 1.271 92 D CA -0.098 53.897 54.000 -0.008 0.000 0.845 92 D CB 3.667 44.461 40.800 -0.009 0.000 1.679 92 D HN -0.378 7.990 8.370 -0.003 0.000 0.536 93 R N 1.351 121.841 120.500 -0.017 0.000 3.084 93 R HA 0.355 4.675 4.340 -0.034 0.000 0.234 93 R C -0.833 175.444 176.300 -0.038 0.000 1.433 93 R CA -1.040 55.043 56.100 -0.029 0.000 1.053 93 R CB 1.697 31.981 30.300 -0.026 0.000 1.449 93 R HN 0.095 8.357 8.270 -0.012 0.000 0.505 94 Q N 0.361 120.120 119.800 -0.068 0.000 2.235 94 Q HA 0.105 4.396 4.340 -0.082 0.000 0.250 94 Q C -0.098 175.885 176.000 -0.028 0.000 0.909 94 Q CA -0.247 55.492 55.803 -0.106 0.000 0.910 94 Q CB 0.745 29.317 28.738 -0.277 0.000 1.223 94 Q HN 0.126 8.353 8.270 -0.072 0.000 0.432 95 D N 3.938 124.375 120.400 0.062 0.000 3.133 95 D HA 0.222 4.922 4.640 0.099 0.000 0.288 95 D C -0.614 175.878 176.300 0.320 0.000 1.346 95 D CA -0.406 53.682 54.000 0.146 0.000 0.934 95 D CB -0.481 40.393 40.800 0.125 0.000 1.042 95 D HN 0.247 8.656 8.370 0.065 0.000 0.506 96 H N 0.389 119.508 119.070 0.082 0.000 2.499 96 H HA 0.259 4.899 4.556 0.139 0.000 0.352 96 H C -0.155 175.270 175.328 0.162 0.000 1.237 96 H CA -0.569 55.549 56.048 0.118 0.000 1.343 96 H CB 0.986 30.783 29.762 0.058 0.000 1.578 96 H HN -0.195 8.147 8.280 0.204 0.060 0.577 97 H N 0.063 119.172 119.070 0.064 0.000 2.771 97 H HA 0.283 4.864 4.556 0.041 0.000 0.367 97 H C -1.896 173.445 175.328 0.021 0.000 1.172 97 H CA -1.742 54.322 56.048 0.027 0.000 1.186 97 H CB 0.740 30.498 29.762 -0.006 0.000 1.790 97 H HN 0.117 8.515 8.280 0.196 0.000 0.556 98 P HA 0.050 4.494 4.420 0.040 0.000 0.272 98 P C -0.975 176.359 177.300 0.056 0.000 1.230 98 P CA -0.405 62.723 63.100 0.047 0.000 0.788 98 P CB 1.507 33.215 31.700 0.013 0.000 0.949 99 G N -0.097 108.724 108.800 0.036 0.000 2.571 99 G HA2 -0.078 3.898 3.960 0.027 0.000 0.225 99 G HA3 -0.078 3.895 3.960 0.021 0.000 0.225 99 G C -0.410 174.502 174.900 0.020 0.000 1.731 99 G CA 0.102 45.217 45.100 0.026 0.000 0.858 99 G HN -0.143 8.166 8.290 0.031 0.000 0.611 100 S N 0.699 116.408 115.700 0.015 0.000 3.797 100 S HA -0.097 4.379 4.470 0.010 0.000 0.374 100 S C -0.231 174.374 174.600 0.009 0.000 0.970 100 S CA -0.109 58.097 58.200 0.011 0.000 1.177 100 S CB -0.164 63.043 63.200 0.012 0.000 0.891 100 S HN -0.105 8.214 8.310 0.015 0.000 0.491 101 G N 0.839 109.644 108.800 0.007 0.000 3.102 101 G HA2 0.173 4.136 3.960 0.005 0.000 0.345 101 G HA3 0.173 4.135 3.960 0.004 0.000 0.345 101 G C -1.578 173.325 174.900 0.004 0.000 1.200 101 G CA -0.233 44.870 45.100 0.005 0.000 1.163 101 G HN 0.006 8.301 8.290 0.008 0.000 0.465 102 A N 3.097 125.919 122.820 0.003 0.000 2.256 102 A HA 0.250 4.572 4.320 0.003 0.000 0.318 102 A C -0.578 177.007 177.584 0.002 0.000 1.103 102 A CA -0.309 51.729 52.037 0.003 0.000 0.860 102 A CB 1.006 20.007 19.000 0.003 0.000 1.182 102 A HN 0.301 8.453 8.150 0.004 0.000 0.501 103 Q N 0.000 119.801 119.800 0.001 0.000 2.315 103 Q HA 0.000 4.340 4.340 0.001 0.000 0.214 103 Q CA 0.000 55.803 55.803 0.001 0.000 1.022 103 Q CB 0.000 28.738 28.738 0.001 0.000 1.108 103 Q HN 0.000 8.271 8.270 0.002 0.000 0.481