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 1wit_1_A DATA FIRST_RESID 1 DATA SEQUENCE LKPKILTASR KIKIKAGFTH NLEVDFIGAP DPTATWTVGD SGAALAPELL DATA SEQUENCE VDAKSSTTSI FFPSAKRADS GNYKLKVKNE LGEDEAIFEV IVQ 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 L HA 0.000 4.357 4.340 0.028 0.000 0.249 1 L C 0.000 176.897 176.870 0.046 0.000 1.165 1 L CA 0.000 54.860 54.840 0.033 0.000 0.813 1 L CB 0.000 42.079 42.059 0.033 0.000 0.961 2 K N 4.954 125.378 120.400 0.040 0.000 2.440 2 K HA 0.051 4.395 4.320 0.040 0.000 0.270 2 K C -1.717 174.929 176.600 0.076 0.000 0.980 2 K CA -0.814 55.500 56.287 0.045 0.000 0.953 2 K CB -0.039 32.479 32.500 0.030 0.000 0.925 2 K HN -0.016 8.253 8.250 0.031 0.000 0.497 3 P HA -0.011 4.760 4.420 0.274 -0.186 0.281 3 P C -1.115 176.278 177.300 0.154 0.000 1.286 3 P CA -0.748 62.464 63.100 0.186 0.000 0.772 3 P CB 0.388 32.154 31.700 0.110 0.000 0.862 4 K N 5.807 126.315 120.400 0.180 0.000 2.319 4 K HA 0.219 4.732 4.320 0.093 -0.138 0.237 4 K C -0.263 176.445 176.600 0.181 0.000 1.113 4 K CA -1.615 54.749 56.287 0.129 0.000 1.072 4 K CB 0.271 32.822 32.500 0.085 0.000 1.734 4 K HN -0.080 8.195 8.250 0.198 0.094 0.429 5 I N 3.999 124.686 120.570 0.195 0.000 2.505 5 I HA -0.166 4.365 4.170 0.372 -0.138 0.287 5 I C -1.019 175.186 176.117 0.146 0.000 1.104 5 I CA 0.974 62.416 61.300 0.237 0.000 1.387 5 I CB 0.362 38.449 38.000 0.146 0.000 1.404 5 I HN -0.023 8.547 8.210 0.134 -0.279 0.528 6 L N 8.155 129.468 121.223 0.149 0.000 2.664 6 L HA 0.188 4.573 4.340 0.075 0.000 0.233 6 L C -0.577 176.361 176.870 0.114 0.000 1.113 6 L CA -0.760 54.140 54.840 0.101 0.000 0.896 6 L CB 1.374 43.481 42.059 0.081 0.000 1.163 6 L HN 0.432 8.770 8.230 0.180 0.000 0.497 7 T N 1.749 116.409 114.554 0.177 0.000 2.718 7 T HA -0.303 4.173 4.350 0.211 0.000 0.265 7 T C 1.011 175.787 174.700 0.126 0.000 1.014 7 T CA 1.154 63.389 62.100 0.224 0.000 1.172 7 T CB 1.210 70.329 68.868 0.419 0.000 1.007 7 T HN -0.853 7.516 8.240 0.214 0.000 0.500 8 A N 7.118 129.999 122.820 0.102 0.000 1.915 8 A HA -0.232 4.098 4.320 0.017 0.000 0.220 8 A C -0.211 177.339 177.584 -0.055 0.000 1.198 8 A CA 1.705 53.761 52.037 0.032 0.000 0.647 8 A CB 0.005 19.032 19.000 0.045 0.000 0.825 8 A HN 0.238 8.464 8.150 0.126 0.000 0.456 9 S N -2.553 113.095 115.700 -0.087 0.000 3.177 9 S HA -0.299 3.715 4.470 -0.760 0.000 0.853 9 S C -1.496 172.941 174.600 -0.271 0.000 1.035 9 S CA 0.969 58.872 58.200 -0.495 0.000 1.238 9 S CB -0.557 62.203 63.200 -0.733 0.000 0.919 9 S HN -0.277 8.085 8.310 0.088 0.001 0.291 10 R N 3.480 123.867 120.500 -0.188 0.000 5.666 10 R HA 0.034 4.316 4.340 -0.098 0.000 0.063 10 R C -2.150 174.142 176.300 -0.013 0.000 0.750 10 R CA 0.990 57.044 56.100 -0.077 0.000 1.178 10 R CB 1.715 31.998 30.300 -0.029 0.000 1.190 10 R HN 0.147 8.315 8.270 -0.169 0.000 0.397 11 K N -2.734 117.685 120.400 0.031 0.000 2.367 11 K HA 0.753 5.264 4.320 0.058 -0.156 0.272 11 K C -1.419 175.199 176.600 0.030 0.000 1.046 11 K CA -1.174 55.134 56.287 0.035 0.000 0.895 11 K CB 3.196 35.696 32.500 0.001 0.000 1.512 11 K HN -0.336 7.936 8.250 0.037 0.000 0.433 12 I N -0.103 120.435 120.570 -0.054 0.000 2.586 12 I HA 0.112 4.268 4.170 -0.023 0.000 0.281 12 I C -1.633 174.331 176.117 -0.255 0.000 1.145 12 I CA -1.325 59.888 61.300 -0.146 0.000 1.073 12 I CB 3.004 40.808 38.000 -0.327 0.000 1.238 12 I HN 0.427 8.595 8.210 -0.070 0.000 0.461 13 K N 8.030 128.344 120.400 -0.143 0.000 2.167 13 K HA -0.028 4.189 4.320 -0.172 0.000 0.275 13 K C -0.892 175.583 176.600 -0.209 0.000 1.103 13 K CA 0.314 56.510 56.287 -0.152 0.000 0.963 13 K CB -1.254 31.205 32.500 -0.069 0.000 1.243 13 K HN 0.174 8.394 8.250 -0.050 0.000 0.407 14 I N 2.183 122.517 120.570 -0.393 0.000 2.793 14 I HA 0.162 4.207 4.170 -0.210 0.000 0.313 14 I C -0.773 175.176 176.117 -0.280 0.000 0.998 14 I CA -1.572 59.489 61.300 -0.399 0.000 1.140 14 I CB 2.501 40.089 38.000 -0.686 0.000 1.327 14 I HN 0.208 8.178 8.210 -0.399 0.000 0.491 15 K N 1.993 122.200 120.400 -0.322 0.000 2.267 15 K HA 0.175 4.302 4.320 -0.450 -0.077 0.236 15 K C -1.135 175.223 176.600 -0.403 0.000 1.030 15 K CA -1.406 54.513 56.287 -0.614 0.000 0.930 15 K CB 2.322 33.858 32.500 -1.607 0.000 1.182 15 K HN 0.186 8.334 8.250 -0.169 0.000 0.474 16 A N -1.236 121.367 122.820 -0.362 0.000 2.340 16 A HA -0.087 4.210 4.320 -0.038 0.000 0.268 16 A C -0.135 177.524 177.584 0.126 0.000 1.100 16 A CA 0.456 52.442 52.037 -0.084 0.000 0.803 16 A CB -0.058 18.905 19.000 -0.062 0.000 1.043 16 A HN -0.080 7.793 8.150 -0.462 0.000 0.488 17 G N 0.539 109.448 108.800 0.182 0.000 2.321 17 G HA2 -0.375 3.690 3.960 0.171 0.000 0.287 17 G HA3 -0.375 3.722 3.960 0.229 0.000 0.287 17 G C -0.882 174.288 174.900 0.451 0.000 1.018 17 G CA 1.136 46.388 45.100 0.253 0.000 0.855 17 G HN -0.107 8.191 8.290 0.116 0.062 0.507 18 F N -1.449 118.519 119.950 0.030 0.000 2.611 18 F HA 0.340 4.882 4.527 0.027 0.000 0.374 18 F C -1.804 174.030 175.800 0.057 0.000 1.110 18 F CA -1.892 56.128 58.000 0.033 0.000 1.090 18 F CB 3.775 42.790 39.000 0.026 0.000 1.388 18 F HN -0.456 8.057 8.300 0.388 0.020 0.501 19 T N -2.885 111.782 114.554 0.188 0.000 2.812 19 T HA 0.268 4.893 4.350 0.174 -0.171 0.282 19 T C -1.326 173.446 174.700 0.121 0.000 0.990 19 T CA -2.218 59.957 62.100 0.124 0.000 0.960 19 T CB 1.428 70.307 68.868 0.018 0.000 0.948 19 T HN 0.004 8.324 8.240 0.134 0.000 0.438 20 H N 4.449 123.505 119.070 -0.023 0.000 2.710 20 H HA 0.215 4.657 4.556 -0.189 0.000 0.361 20 H C -1.532 173.607 175.328 -0.314 0.000 1.175 20 H CA -0.187 55.743 56.048 -0.197 0.000 1.206 20 H CB 4.022 33.527 29.762 -0.428 0.000 1.750 20 H HN -0.195 8.075 8.280 0.273 0.173 0.553 21 N N 2.129 120.512 118.700 -0.529 0.000 2.762 21 N HA 0.091 4.385 4.740 -0.744 0.000 0.252 21 N C -1.399 173.939 175.510 -0.286 0.000 1.269 21 N CA -0.850 51.877 53.050 -0.537 0.000 0.799 21 N CB 0.235 38.396 38.487 -0.543 0.000 1.173 21 N HN 0.238 8.090 8.380 -0.881 0.000 0.516 22 L N 1.561 122.722 121.223 -0.104 0.000 2.410 22 L HA 0.064 4.358 4.340 -0.076 0.000 0.273 22 L C -1.001 175.869 176.870 -0.000 0.000 1.152 22 L CA 0.599 55.405 54.840 -0.057 0.000 0.855 22 L CB 1.187 43.241 42.059 -0.008 0.000 1.129 22 L HN -0.091 8.170 8.230 0.051 0.000 0.463 23 E N 5.365 125.606 120.200 0.067 0.000 2.312 23 E HA 0.169 4.616 4.350 0.162 0.000 0.267 23 E C -2.002 174.762 176.600 0.273 0.000 0.894 23 E CA -1.051 55.440 56.400 0.151 0.000 0.773 23 E CB 3.761 33.525 29.700 0.107 0.000 1.241 23 E HN -0.013 8.393 8.360 0.076 0.000 0.432 24 V N 0.382 120.488 119.914 0.321 0.000 3.264 24 V HA 0.194 4.556 4.120 0.403 0.000 0.294 24 V C -2.516 173.763 176.094 0.308 0.000 1.429 24 V CA -1.091 61.448 62.300 0.399 0.000 1.053 24 V CB 4.956 37.098 31.823 0.532 0.000 1.128 24 V HN 0.245 8.602 8.190 0.277 0.000 0.452 25 D N 1.308 121.887 120.400 0.299 0.000 2.736 25 D HA 0.587 5.257 4.640 0.050 0.000 0.223 25 D C -1.947 174.501 176.300 0.247 0.000 1.231 25 D CA -0.505 53.590 54.000 0.159 0.000 0.818 25 D CB 3.564 44.415 40.800 0.085 0.000 1.587 25 D HN -0.108 8.466 8.370 0.340 0.000 0.463 26 F N -3.526 116.462 119.950 0.063 0.000 2.639 26 F HA 0.423 5.222 4.527 0.040 -0.248 0.326 26 F C -2.593 173.225 175.800 0.030 0.000 1.150 26 F CA -1.255 56.769 58.000 0.040 0.000 1.057 26 F CB 2.249 41.264 39.000 0.025 0.000 1.300 26 F HN 0.228 8.197 8.300 -0.477 0.044 0.486 27 I N 2.229 122.857 120.570 0.096 0.000 2.278 27 I HA 0.052 4.171 4.170 -0.085 0.000 0.300 27 I C -0.148 176.055 176.117 0.143 0.000 1.174 27 I CA -0.814 60.504 61.300 0.030 0.000 1.347 27 I CB -1.385 36.634 38.000 0.032 0.000 1.473 27 I HN 0.028 8.232 8.210 0.143 0.092 0.595 28 G N 5.693 114.616 108.800 0.205 0.000 2.448 28 G HA2 0.721 5.035 3.960 0.187 0.000 0.324 28 G HA3 0.721 4.941 3.960 0.434 0.000 0.324 28 G C -2.512 172.476 174.900 0.148 0.000 1.203 28 G CA -1.558 43.699 45.100 0.263 0.000 0.954 28 G HN -0.331 7.985 8.290 0.044 0.000 0.480 29 A N 1.294 124.177 122.820 0.104 0.000 2.489 29 A HA 0.333 4.801 4.320 0.075 -0.103 0.293 29 A C -4.017 173.595 177.584 0.048 0.000 1.004 29 A CA -1.187 50.890 52.037 0.066 0.000 0.626 29 A CB 0.716 19.740 19.000 0.041 0.000 1.345 29 A HN 0.270 8.435 8.150 0.098 0.044 0.447 30 P HA 0.028 4.467 4.420 0.032 0.000 0.275 30 P C -1.183 176.143 177.300 0.044 0.000 1.227 30 P CA -0.204 62.916 63.100 0.034 0.000 0.781 30 P CB 0.718 32.432 31.700 0.023 0.000 0.906 31 D N -0.180 120.248 120.400 0.046 0.000 3.163 31 D HA -0.239 4.439 4.640 0.064 0.000 0.207 31 D C -1.356 174.990 176.300 0.075 0.000 1.209 31 D CA 0.396 54.430 54.000 0.058 0.000 0.905 31 D CB 0.418 41.242 40.800 0.040 0.000 0.832 31 D HN 0.179 8.571 8.370 0.038 0.000 0.387 32 P HA 0.001 4.534 4.420 0.082 -0.063 0.307 32 P C -1.174 176.184 177.300 0.097 0.000 1.306 32 P CA -0.263 62.915 63.100 0.131 0.000 0.742 32 P CB 1.206 33.072 31.700 0.276 0.000 1.349 33 T N 1.244 115.815 114.554 0.028 0.000 2.949 33 T HA 0.255 4.625 4.350 0.033 0.000 0.300 33 T C -1.572 173.055 174.700 -0.121 0.000 0.988 33 T CA -0.394 61.698 62.100 -0.013 0.000 0.993 33 T CB 1.653 70.505 68.868 -0.027 0.000 0.984 33 T HN 0.117 8.349 8.240 -0.013 0.000 0.442 34 A N 7.347 130.107 122.820 -0.100 0.000 2.303 34 A HA 0.357 4.558 4.320 -0.413 -0.128 0.320 34 A C -1.231 176.234 177.584 -0.198 0.000 1.192 34 A CA -1.611 50.264 52.037 -0.270 0.000 0.821 34 A CB 2.070 20.927 19.000 -0.238 0.000 1.188 34 A HN 0.225 8.384 8.150 0.014 0.000 0.492 35 T N 5.844 120.242 114.554 -0.261 0.000 2.779 35 T HA 0.272 4.589 4.350 -0.055 0.000 0.280 35 T C -1.393 173.174 174.700 -0.222 0.000 0.987 35 T CA -0.753 61.256 62.100 -0.151 0.000 0.966 35 T CB 1.228 70.037 68.868 -0.098 0.000 0.933 35 T HN 0.289 8.231 8.240 -0.319 0.107 0.442 36 W N 7.490 128.766 121.300 -0.040 0.000 2.360 36 W HA 0.008 4.647 4.660 -0.035 0.000 0.344 36 W C -1.024 175.436 176.519 -0.100 0.000 1.025 36 W CA -0.450 56.861 57.345 -0.057 0.000 1.480 36 W CB 0.122 29.546 29.460 -0.060 0.000 1.350 36 W HN 0.772 9.060 8.180 0.181 0.000 0.382 37 T N 2.425 117.049 114.554 0.116 0.000 2.923 37 T HA 0.293 4.638 4.350 -0.009 0.000 0.281 37 T C -1.585 173.102 174.700 -0.020 0.000 0.995 37 T CA -2.104 60.010 62.100 0.023 0.000 0.985 37 T CB 1.737 70.609 68.868 0.008 0.000 1.114 37 T HN 0.617 8.903 8.240 0.077 0.000 0.548 38 V N 3.175 123.043 119.914 -0.077 0.000 2.454 38 V HA 0.160 4.325 4.120 -0.103 -0.107 0.255 38 V C -0.098 176.014 176.094 0.030 0.000 1.009 38 V CA -2.203 60.033 62.300 -0.106 0.000 1.149 38 V CB -0.319 31.352 31.823 -0.254 0.000 1.418 38 V HN -0.178 7.910 8.190 -0.057 0.067 0.567 39 G N 4.423 113.270 108.800 0.077 0.000 2.574 39 G HA2 -0.466 3.536 3.960 0.070 0.000 0.295 39 G HA3 -0.466 3.560 3.960 0.093 -0.010 0.295 39 G C -0.805 174.120 174.900 0.041 0.000 1.300 39 G CA 0.737 45.881 45.100 0.073 0.000 0.944 39 G HN -0.323 8.102 8.290 0.101 -0.074 0.551 40 D N -2.109 118.314 120.400 0.039 0.000 2.946 40 D HA -0.315 4.341 4.640 0.026 0.000 0.202 40 D C -0.878 175.431 176.300 0.016 0.000 1.068 40 D CA 1.504 55.519 54.000 0.025 0.000 1.011 40 D CB -0.397 40.416 40.800 0.020 0.000 1.105 40 D HN 0.189 8.587 8.370 0.047 0.000 0.425 41 S N -2.854 112.856 115.700 0.017 0.000 3.706 41 S HA -0.243 4.231 4.470 0.008 0.000 0.363 41 S C -0.005 174.597 174.600 0.003 0.000 0.999 41 S CA 0.875 59.080 58.200 0.009 0.000 1.143 41 S CB -1.068 62.136 63.200 0.007 0.000 0.902 41 S HN -0.002 8.226 8.310 0.024 0.096 0.476 42 G N -2.084 106.717 108.800 0.001 0.000 3.259 42 G HA2 -0.249 3.707 3.960 -0.007 0.000 0.217 42 G HA3 -0.249 3.709 3.960 -0.003 0.000 0.217 42 G C -1.384 173.512 174.900 -0.007 0.000 0.993 42 G CA -0.022 45.075 45.100 -0.004 0.000 0.836 42 G HN -0.477 7.816 8.290 0.005 0.000 0.514 43 A N 1.214 124.031 122.820 -0.005 0.000 2.386 43 A HA 0.081 4.392 4.320 -0.015 0.000 0.246 43 A C -1.359 176.207 177.584 -0.031 0.000 1.089 43 A CA -0.028 52.001 52.037 -0.015 0.000 0.790 43 A CB 0.985 19.981 19.000 -0.008 0.000 1.042 43 A HN -0.465 7.686 8.150 0.002 0.000 0.497 44 A N -0.546 122.243 122.820 -0.053 0.000 2.564 44 A HA 0.177 4.431 4.320 -0.068 0.025 0.288 44 A C -1.468 176.026 177.584 -0.151 0.000 1.164 44 A CA -0.783 51.209 52.037 -0.075 0.000 0.712 44 A CB 3.499 22.476 19.000 -0.039 0.000 1.303 44 A HN 0.010 8.130 8.150 -0.050 0.000 0.418 45 L N -4.356 116.748 121.223 -0.199 0.000 2.434 45 L HA 0.513 4.713 4.340 -0.232 0.000 0.260 45 L C -2.030 174.722 176.870 -0.198 0.000 0.983 45 L CA -0.830 53.821 54.840 -0.315 0.000 0.820 45 L CB 2.070 43.608 42.059 -0.868 0.000 1.361 45 L HN 0.129 8.287 8.230 -0.119 0.000 0.410 46 A N -1.903 120.815 122.820 -0.170 0.000 3.518 46 A HA 0.165 4.373 4.320 -0.187 0.000 0.197 46 A C -1.806 175.716 177.584 -0.103 0.000 1.324 46 A CA 0.975 52.931 52.037 -0.136 0.000 1.222 46 A CB -1.046 17.910 19.000 -0.073 0.000 0.894 46 A HN 0.171 8.226 8.150 -0.157 0.000 0.411 47 P HA -0.068 4.326 4.420 -0.043 0.000 0.237 47 P C -0.856 176.420 177.300 -0.038 0.000 1.178 47 P CA 0.944 64.017 63.100 -0.046 0.000 0.766 47 P CB -0.168 31.512 31.700 -0.032 0.000 0.876 48 E N -2.765 117.406 120.200 -0.048 0.000 2.496 48 E HA 0.215 4.563 4.350 -0.003 0.000 0.200 48 E C -1.815 174.761 176.600 -0.041 0.000 1.016 48 E CA -0.126 56.264 56.400 -0.017 0.000 0.962 48 E CB 0.107 29.818 29.700 0.018 0.000 1.071 48 E HN 0.215 8.455 8.360 -0.073 0.076 0.457 49 L N -8.622 112.548 121.223 -0.090 0.000 2.977 49 L HA 0.401 4.713 4.340 -0.046 0.000 0.310 49 L C -2.468 174.330 176.870 -0.121 0.000 0.832 49 L CA -0.106 54.654 54.840 -0.132 0.000 1.090 49 L CB 0.858 42.687 42.059 -0.383 0.000 1.684 49 L HN -0.535 7.473 8.230 -0.085 0.172 0.348 50 L N -2.205 118.960 121.223 -0.098 0.000 2.313 50 L HA 0.322 4.613 4.340 -0.082 0.000 0.268 50 L C -1.170 175.632 176.870 -0.113 0.000 1.010 50 L CA -0.900 53.905 54.840 -0.059 0.000 0.814 50 L CB 3.012 45.085 42.059 0.024 0.000 1.304 50 L HN -0.189 7.877 8.230 -0.091 0.109 0.441 51 V N -0.361 119.480 119.914 -0.122 0.000 2.969 51 V HA 0.157 4.231 4.120 -0.186 -0.065 0.304 51 V C -1.663 174.385 176.094 -0.077 0.000 1.192 51 V CA -1.022 61.190 62.300 -0.146 0.000 0.962 51 V CB 4.035 35.760 31.823 -0.162 0.000 1.045 51 V HN 0.123 8.241 8.190 -0.120 0.000 0.428 52 D N 5.051 125.437 120.400 -0.024 0.000 2.581 52 D HA 0.354 5.006 4.640 0.020 0.000 0.232 52 D C -2.012 174.393 176.300 0.174 0.000 1.143 52 D CA -0.840 53.183 54.000 0.039 0.000 0.881 52 D CB 4.138 44.933 40.800 -0.007 0.000 1.500 52 D HN 0.148 8.486 8.370 -0.053 0.000 0.458 53 A N -0.527 122.399 122.820 0.176 0.000 2.589 53 A HA 0.222 4.736 4.320 0.323 0.000 0.296 53 A C -1.919 175.763 177.584 0.163 0.000 1.062 53 A CA -0.571 51.622 52.037 0.261 0.000 0.686 53 A CB 3.140 22.344 19.000 0.339 0.000 1.282 53 A HN 0.217 8.435 8.150 0.113 0.000 0.404 54 K N 1.151 121.632 120.400 0.135 0.000 2.340 54 K HA 0.392 4.740 4.320 0.048 0.000 0.244 54 K C 1.313 177.902 176.600 -0.017 0.000 0.973 54 K CA -1.550 54.757 56.287 0.034 0.000 0.828 54 K CB 2.800 35.285 32.500 -0.025 0.000 1.226 54 K HN 0.200 8.445 8.250 0.174 0.110 0.437 55 S N 2.986 118.672 115.700 -0.024 0.000 2.359 55 S HA -0.346 4.196 4.470 0.119 0.000 0.223 55 S C 0.514 174.950 174.600 -0.274 0.000 1.039 55 S CA 3.496 61.688 58.200 -0.013 0.000 1.042 55 S CB -0.149 63.049 63.200 -0.004 0.000 0.915 55 S HN 0.598 8.902 8.310 -0.010 0.000 0.439 56 S N -1.263 114.196 115.700 -0.402 0.000 2.622 56 S HA 0.422 4.602 4.470 -0.682 -0.119 0.236 56 S C -0.395 173.627 174.600 -0.963 0.000 0.956 56 S CA -0.578 57.247 58.200 -0.625 0.000 0.971 56 S CB 0.300 63.340 63.200 -0.266 0.000 0.782 56 S HN -0.257 7.903 8.310 -0.250 0.000 0.468 57 T N 0.317 114.149 114.554 -1.203 0.000 2.674 57 T HA 0.282 4.221 4.350 -0.678 0.004 0.298 57 T C -2.543 172.099 174.700 -0.096 0.000 1.775 57 T CA 0.133 61.851 62.100 -0.637 0.000 0.960 57 T CB 1.602 70.342 68.868 -0.213 0.000 1.976 57 T HN -0.286 7.105 8.240 -1.079 0.201 0.459 58 T N 0.486 115.166 114.554 0.210 0.000 2.983 58 T HA 0.194 4.792 4.350 0.299 -0.069 0.357 58 T C -2.863 172.099 174.700 0.437 0.000 1.830 58 T CA 0.236 62.576 62.100 0.401 0.000 1.080 58 T CB 1.452 70.693 68.868 0.623 0.000 1.675 58 T HN 0.217 8.484 8.240 0.184 0.084 0.497 59 S N 2.607 118.536 115.700 0.381 0.000 2.535 59 S HA 0.697 5.350 4.470 0.257 -0.029 0.272 59 S C -2.027 172.619 174.600 0.076 0.000 1.149 59 S CA -0.907 57.434 58.200 0.236 0.000 0.888 59 S CB 2.878 66.199 63.200 0.203 0.000 1.110 59 S HN 0.266 8.680 8.310 0.358 0.111 0.463 60 I N -5.430 115.060 120.570 -0.132 0.000 2.892 60 I HA 0.538 4.780 4.170 -0.025 -0.088 0.306 60 I C -2.785 173.466 176.117 0.222 0.000 1.078 60 I CA -2.027 59.174 61.300 -0.165 0.000 1.032 60 I CB 4.061 41.551 38.000 -0.851 0.000 1.229 60 I HN 0.115 8.116 8.210 -0.182 0.100 0.435 61 F N -0.457 119.424 119.950 -0.115 0.000 2.440 61 F HA 0.371 5.143 4.527 0.217 -0.114 0.328 61 F C -0.083 175.727 175.800 0.015 0.000 1.070 61 F CA -1.552 56.490 58.000 0.071 0.000 1.011 61 F CB 3.692 42.687 39.000 -0.009 0.000 1.226 61 F HN -0.141 8.248 8.300 0.206 0.035 0.491 62 F N -1.142 118.831 119.950 0.038 0.000 2.556 62 F HA 0.449 5.021 4.527 0.076 0.000 0.384 62 F C -2.123 173.716 175.800 0.064 0.000 1.493 62 F CA -2.427 55.603 58.000 0.050 0.000 1.119 62 F CB -0.334 38.667 39.000 0.002 0.000 1.280 62 F HN 0.344 8.815 8.300 0.286 0.000 0.525 63 P HA -0.105 4.399 4.420 0.139 0.000 0.228 63 P C -0.613 176.771 177.300 0.140 0.000 1.151 63 P CA 1.441 64.645 63.100 0.174 0.000 0.770 63 P CB -0.168 31.655 31.700 0.205 0.000 0.786 64 S N -2.261 113.523 115.700 0.140 0.000 2.499 64 S HA 0.080 4.614 4.470 0.106 0.000 0.238 64 S C -1.347 173.333 174.600 0.133 0.000 1.205 64 S CA -0.944 57.322 58.200 0.111 0.000 1.203 64 S CB -0.102 63.140 63.200 0.071 0.000 0.954 64 S HN -0.646 7.679 8.310 0.150 0.075 0.484 65 A N 1.616 124.547 122.820 0.185 0.000 2.354 65 A HA 0.138 4.895 4.320 0.184 -0.327 0.269 65 A C -1.798 175.859 177.584 0.123 0.000 1.109 65 A CA -0.367 51.778 52.037 0.179 0.000 0.800 65 A CB 1.276 20.389 19.000 0.190 0.000 1.045 65 A HN 0.019 8.242 8.150 0.209 0.053 0.489 66 K N 0.553 121.003 120.400 0.083 0.000 2.499 66 K HA 0.194 4.623 4.320 0.043 -0.083 0.277 66 K C 0.823 177.435 176.600 0.020 0.000 1.025 66 K CA -1.152 55.165 56.287 0.050 0.000 0.900 66 K CB 4.105 36.639 32.500 0.057 0.000 1.494 66 K HN 0.008 8.453 8.250 0.092 -0.139 0.442 67 R N -0.406 120.095 120.500 0.003 0.000 2.140 67 R HA -0.457 3.866 4.340 -0.028 0.000 0.250 67 R C 1.697 178.007 176.300 0.016 0.000 1.150 67 R CA 4.135 60.231 56.100 -0.007 0.000 0.966 67 R CB -0.326 29.970 30.300 -0.007 0.000 0.869 67 R HN 0.566 8.838 8.270 0.004 0.000 0.445 68 A N -3.464 119.375 122.820 0.033 0.000 1.908 68 A HA -0.277 4.068 4.320 0.042 0.000 0.218 68 A C 0.376 178.007 177.584 0.079 0.000 1.181 68 A CA 2.266 54.333 52.037 0.049 0.000 0.627 68 A CB -0.925 18.104 19.000 0.049 0.000 0.818 68 A HN 0.015 8.177 8.150 0.031 0.008 0.445 69 D N -3.171 117.285 120.400 0.093 0.000 2.239 69 D HA -0.285 4.490 4.640 0.225 0.000 0.202 69 D C 0.069 176.457 176.300 0.146 0.000 0.993 69 D CA 2.136 56.231 54.000 0.159 0.000 0.874 69 D CB 0.136 41.023 40.800 0.145 0.000 0.922 69 D HN -0.323 8.004 8.370 0.077 0.089 0.464 70 S N -1.585 114.156 115.700 0.068 0.000 2.964 70 S HA -0.408 4.212 4.470 0.004 -0.147 0.356 70 S C 0.027 174.696 174.600 0.115 0.000 1.118 70 S CA 1.124 59.352 58.200 0.047 0.000 1.581 70 S CB -0.620 62.591 63.200 0.019 0.000 1.227 70 S HN -0.554 7.614 8.310 0.045 0.169 0.594 71 G N 3.774 112.688 108.800 0.190 0.000 2.687 71 G HA2 0.185 4.245 3.960 0.167 0.000 0.291 71 G HA3 0.185 4.338 3.960 0.322 0.000 0.291 71 G C -2.576 172.521 174.900 0.327 0.000 1.420 71 G CA -0.530 44.725 45.100 0.258 0.000 0.796 71 G HN -0.004 8.381 8.290 0.159 0.000 0.485 72 N N 0.416 119.294 118.700 0.295 0.000 2.645 72 N HA 0.242 5.158 4.740 0.294 0.000 0.233 72 N C -1.166 174.604 175.510 0.433 0.000 1.058 72 N CA -0.969 52.264 53.050 0.305 0.000 0.942 72 N CB -0.048 38.546 38.487 0.178 0.000 1.210 72 N HN 0.259 8.771 8.380 0.220 0.000 0.512 73 Y N 4.347 124.808 120.300 0.268 0.000 2.680 73 Y HA -0.166 4.707 4.550 0.309 -0.138 0.356 73 Y C -0.289 175.910 175.900 0.498 0.000 1.122 73 Y CA -0.368 57.957 58.100 0.374 0.000 1.509 73 Y CB -1.412 37.302 38.460 0.423 0.000 1.245 73 Y HN 0.266 9.003 8.280 0.762 0.000 0.513 74 K N 5.183 125.828 120.400 0.409 0.000 2.263 74 K HA 0.256 4.857 4.320 0.468 0.000 0.272 74 K C -2.049 174.690 176.600 0.232 0.000 1.033 74 K CA -1.292 55.200 56.287 0.342 0.000 0.884 74 K CB 2.113 34.712 32.500 0.165 0.000 1.107 74 K HN -0.046 8.331 8.250 0.250 0.024 0.460 75 L N 6.405 127.750 121.223 0.203 0.000 2.325 75 L HA 0.801 5.145 4.340 -0.266 -0.164 0.278 75 L C -2.211 174.533 176.870 -0.210 0.000 1.023 75 L CA -1.408 53.273 54.840 -0.265 0.000 0.811 75 L CB 3.664 45.043 42.059 -1.133 0.000 1.249 75 L HN 0.543 9.067 8.230 0.489 0.000 0.431 76 K N 4.734 124.965 120.400 -0.282 0.000 2.578 76 K HA 0.394 4.591 4.320 -0.205 0.000 0.250 76 K C -1.645 174.762 176.600 -0.322 0.000 0.955 76 K CA -1.037 55.111 56.287 -0.232 0.000 0.825 76 K CB 3.008 35.423 32.500 -0.142 0.000 1.151 76 K HN 0.359 8.413 8.250 -0.327 0.000 0.432 77 V N 2.620 122.290 119.914 -0.407 0.000 3.096 77 V HA 1.176 5.234 4.120 -0.441 -0.203 0.319 77 V C -1.449 174.438 176.094 -0.344 0.000 1.103 77 V CA -3.745 58.234 62.300 -0.534 0.000 1.016 77 V CB 3.461 34.573 31.823 -1.185 0.000 1.090 77 V HN 0.493 8.461 8.190 -0.370 0.000 0.449 78 K N -2.201 118.040 120.400 -0.265 0.000 2.454 78 K HA 0.571 4.917 4.320 -0.122 -0.099 0.279 78 K C -1.852 174.713 176.600 -0.059 0.000 1.020 78 K CA -1.446 54.762 56.287 -0.131 0.000 0.850 78 K CB 2.752 35.195 32.500 -0.095 0.000 1.529 78 K HN 0.419 8.404 8.250 -0.281 0.097 0.390 79 N N 0.525 119.212 118.700 -0.021 0.000 3.570 79 N HA 0.182 4.933 4.740 0.017 0.000 0.193 79 N C -1.082 174.434 175.510 0.010 0.000 1.465 79 N CA 1.229 54.287 53.050 0.014 0.000 0.791 79 N CB 1.648 40.166 38.487 0.051 0.000 1.677 79 N HN 0.243 8.606 8.380 -0.028 0.000 0.678 80 E N 2.344 122.546 120.200 0.004 0.000 3.979 80 E HA -0.426 3.925 4.350 0.001 0.000 0.208 80 E C -0.768 175.831 176.600 -0.002 0.000 1.230 80 E CA 2.757 59.159 56.400 0.003 0.000 2.178 80 E CB -0.632 29.074 29.700 0.009 0.000 1.846 80 E HN 0.604 8.964 8.360 0.001 0.000 0.311 81 L N -1.800 119.424 121.223 0.001 0.000 2.878 81 L HA 0.266 4.603 4.340 -0.006 0.000 0.253 81 L C -0.429 176.439 176.870 -0.003 0.000 1.135 81 L CA -0.287 54.551 54.840 -0.002 0.000 0.943 81 L CB 1.896 43.955 42.059 0.001 0.000 1.307 81 L HN -0.256 7.962 8.230 0.006 0.015 0.545 82 G N 0.232 109.032 108.800 0.001 0.000 2.356 82 G HA2 0.116 4.076 3.960 0.001 0.000 0.298 82 G HA3 0.116 4.084 3.960 0.014 0.000 0.298 82 G C -2.530 172.360 174.900 -0.016 0.000 1.145 82 G CA -0.389 44.712 45.100 0.002 0.000 0.850 82 G HN -0.391 7.814 8.290 0.005 0.088 0.487 83 E N 1.962 122.146 120.200 -0.026 0.000 2.292 83 E HA 0.282 4.685 4.350 -0.079 -0.101 0.272 83 E C -2.281 174.282 176.600 -0.061 0.000 0.881 83 E CA -1.780 54.586 56.400 -0.056 0.000 0.754 83 E CB 3.167 32.836 29.700 -0.053 0.000 1.201 83 E HN 0.103 8.452 8.360 -0.017 0.000 0.425 84 D N 1.915 122.253 120.400 -0.104 0.000 2.570 84 D HA 0.372 4.978 4.640 -0.057 0.000 0.244 84 D C -2.099 174.122 176.300 -0.131 0.000 1.178 84 D CA -0.849 53.096 54.000 -0.090 0.000 0.881 84 D CB 4.797 45.561 40.800 -0.060 0.000 1.453 84 D HN 0.279 8.559 8.370 -0.151 0.000 0.447 85 E N -0.529 119.615 120.200 -0.092 0.000 2.375 85 E HA 0.244 4.595 4.350 -0.137 -0.084 0.280 85 E C -2.594 173.972 176.600 -0.057 0.000 0.972 85 E CA -1.013 55.331 56.400 -0.093 0.000 0.782 85 E CB 3.634 33.288 29.700 -0.077 0.000 1.229 85 E HN 0.172 8.495 8.360 -0.062 0.000 0.439 86 A N 3.917 126.729 122.820 -0.014 0.000 2.374 86 A HA 0.434 4.632 4.320 -0.203 0.000 0.305 86 A C -2.665 174.743 177.584 -0.293 0.000 1.053 86 A CA -1.240 50.711 52.037 -0.143 0.000 0.726 86 A CB 3.711 22.742 19.000 0.052 0.000 1.229 86 A HN 0.700 8.863 8.150 0.022 0.000 0.431 87 I N 1.875 122.153 120.570 -0.486 0.000 2.365 87 I HA 0.155 4.337 4.170 0.020 0.000 0.291 87 I C -2.137 173.647 176.117 -0.554 0.000 1.004 87 I CA -1.244 59.892 61.300 -0.273 0.000 1.311 87 I CB 1.179 39.101 38.000 -0.130 0.000 1.401 87 I HN -0.012 7.934 8.210 -0.441 0.000 0.491 88 F N 8.406 128.476 119.950 0.200 0.000 2.532 88 F HA 0.159 4.777 4.527 0.152 0.000 0.365 88 F C -1.893 174.021 175.800 0.189 0.000 1.112 88 F CA -1.765 56.366 58.000 0.218 0.000 1.082 88 F CB 1.361 40.579 39.000 0.364 0.000 1.319 88 F HN 0.444 9.051 8.300 0.512 0.000 0.457 89 E N 4.456 124.779 120.200 0.206 0.000 2.104 89 E HA -0.028 4.441 4.350 0.198 0.000 0.278 89 E C -1.446 175.196 176.600 0.071 0.000 1.127 89 E CA -0.123 56.364 56.400 0.145 0.000 0.897 89 E CB 0.657 30.399 29.700 0.071 0.000 1.043 89 E HN 0.109 8.438 8.360 0.120 0.104 0.410 90 V N 6.457 126.395 119.914 0.041 0.000 2.394 90 V HA 0.054 4.167 4.120 -0.227 -0.129 0.282 90 V C -1.121 174.890 176.094 -0.138 0.000 1.031 90 V CA -0.511 61.674 62.300 -0.193 0.000 0.881 90 V CB 0.450 31.936 31.823 -0.561 0.000 0.982 90 V HN 0.252 8.543 8.190 0.170 0.000 0.451 91 I N 6.213 126.680 120.570 -0.172 0.000 3.067 91 I HA 0.230 4.358 4.170 -0.069 0.000 0.312 91 I C -1.881 174.136 176.117 -0.168 0.000 1.073 91 I CA -1.317 59.913 61.300 -0.118 0.000 1.016 91 I CB 4.077 42.028 38.000 -0.082 0.000 1.227 91 I HN 0.488 8.565 8.210 -0.222 0.000 0.456 92 V N 0.952 120.793 119.914 -0.122 0.000 2.789 92 V HA 0.764 4.940 4.120 -0.196 -0.174 0.311 92 V C -0.891 175.125 176.094 -0.131 0.000 1.073 92 V CA -2.827 59.387 62.300 -0.144 0.000 0.921 92 V CB 2.471 34.234 31.823 -0.099 0.000 1.009 92 V HN 0.212 8.352 8.190 -0.083 0.000 0.426 93 Q N 0.000 119.695 119.800 -0.175 0.000 2.315 93 Q HA 0.000 4.272 4.340 -0.114 0.000 0.214 93 Q CA 0.000 55.709 55.803 -0.157 0.000 1.022 93 Q CB 0.000 28.647 28.738 -0.151 0.000 1.108 93 Q HN 0.000 8.133 8.270 -0.228 0.000 0.481