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 1wju_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGDNY RTTGIATIEV FLPPRLKKDR KNLLETRLHI TGRELRSKIA DATA SEQUENCE ETFGLQENYI KIVINKKQLQ LGKTLEEQGV AHNVKAMVLE LKQSSGPSSG 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 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.900 174.900 -0.000 0.000 0.946 1 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 2 S N 0.687 116.387 115.700 -0.000 0.000 3.339 2 S HA -0.094 4.376 4.470 -0.000 0.000 0.856 2 S C -1.537 173.063 174.600 -0.000 0.000 1.139 2 S CA 0.474 58.673 58.200 -0.000 0.000 1.044 2 S CB 0.764 63.964 63.200 -0.000 0.000 0.721 2 S HN -0.014 8.295 8.310 -0.000 0.000 0.267 3 S N 1.062 116.762 115.700 -0.000 0.000 2.536 3 S HA 0.166 4.637 4.470 0.001 0.000 0.271 3 S C -1.530 173.070 174.600 0.000 0.000 1.134 3 S CA 0.458 58.658 58.200 0.000 0.000 0.897 3 S CB 1.185 64.385 63.200 -0.000 0.000 1.094 3 S HN 0.073 8.383 8.310 -0.000 0.000 0.473 4 G N 5.306 114.107 108.800 0.001 0.000 3.084 4 G HA2 -0.063 3.898 3.960 0.001 0.000 0.543 4 G HA3 -0.063 3.897 3.960 0.000 0.000 0.543 4 G C -2.147 172.754 174.900 0.001 0.000 1.239 4 G CA -0.071 45.029 45.100 0.001 0.000 1.190 4 G HN 0.241 8.532 8.290 0.001 0.000 0.549 5 S N 1.695 117.396 115.700 0.001 0.000 2.537 5 S HA 0.153 4.623 4.470 -0.001 0.000 0.270 5 S C -0.287 174.312 174.600 -0.001 0.000 1.142 5 S CA -0.261 57.938 58.200 -0.000 0.000 0.870 5 S CB 1.839 65.039 63.200 0.001 0.000 1.112 5 S HN -0.155 8.156 8.310 0.002 0.000 0.466 6 S N 0.905 116.602 115.700 -0.005 0.000 3.662 6 S HA -0.137 4.326 4.470 -0.011 0.000 0.787 6 S C -1.486 173.111 174.600 -0.005 0.000 1.315 6 S CA 0.722 58.917 58.200 -0.009 0.000 1.186 6 S CB 0.488 63.680 63.200 -0.014 0.000 0.500 6 S HN 0.228 8.535 8.310 -0.005 0.000 0.528 7 G N 0.049 108.846 108.800 -0.006 0.000 2.645 7 G HA2 0.161 4.121 3.960 0.000 0.000 0.292 7 G HA3 0.161 4.122 3.960 0.001 0.000 0.292 7 G C -2.409 172.491 174.900 -0.000 0.000 1.415 7 G CA -0.049 45.050 45.100 -0.001 0.000 0.785 7 G HN -0.285 7.999 8.290 -0.011 0.000 0.483 8 D N -2.782 117.622 120.400 0.007 0.000 2.694 8 D HA 0.183 4.832 4.640 0.014 0.000 0.260 8 D C -1.067 175.249 176.300 0.027 0.000 1.250 8 D CA 0.364 54.372 54.000 0.013 0.000 0.763 8 D CB 1.929 42.730 40.800 0.002 0.000 1.311 8 D HN -0.396 7.979 8.370 0.009 0.000 0.420 9 N N -0.215 118.514 118.700 0.049 0.000 2.406 9 N HA -0.036 4.739 4.740 0.059 0.000 0.271 9 N C -1.102 174.497 175.510 0.148 0.000 0.917 9 N CA 0.177 53.276 53.050 0.082 0.000 0.905 9 N CB 1.528 40.066 38.487 0.085 0.000 1.767 9 N HN 0.295 8.708 8.380 0.055 0.000 0.863 10 Y N 0.993 121.288 120.300 -0.008 0.000 2.307 10 Y HA 0.118 4.664 4.550 -0.007 0.000 0.323 10 Y C -1.410 174.484 175.900 -0.009 0.000 1.100 10 Y CA 0.485 58.581 58.100 -0.008 0.000 1.140 10 Y CB 0.865 39.321 38.460 -0.007 0.000 1.159 10 Y HN -0.453 7.932 8.280 0.175 0.000 0.436 11 R N 5.054 125.456 120.500 -0.164 0.000 3.513 11 R HA 0.144 4.453 4.340 -0.052 0.000 0.243 11 R C -1.044 175.173 176.300 -0.139 0.000 1.033 11 R CA 0.062 56.108 56.100 -0.091 0.000 1.083 11 R CB 2.569 32.863 30.300 -0.011 0.000 1.246 11 R HN 0.066 8.152 8.270 -0.307 0.000 0.526 12 T N 3.977 118.463 114.554 -0.113 0.000 2.903 12 T HA -0.168 4.102 4.350 -0.132 0.000 0.299 12 T C -0.207 174.451 174.700 -0.071 0.000 1.041 12 T CA 0.770 62.811 62.100 -0.099 0.000 1.138 12 T CB 0.473 69.303 68.868 -0.064 0.000 1.040 12 T HN -0.074 8.116 8.240 -0.082 0.000 0.524 13 T N 2.588 117.100 114.554 -0.070 0.000 2.728 13 T HA 0.053 4.385 4.350 -0.030 0.000 0.296 13 T C 0.761 175.447 174.700 -0.023 0.000 0.940 13 T CA -0.893 61.182 62.100 -0.042 0.000 1.013 13 T CB 0.231 69.071 68.868 -0.047 0.000 0.912 13 T HN -0.021 8.168 8.240 -0.085 0.000 0.484 14 G N 6.394 115.198 108.800 0.006 0.000 3.455 14 G HA2 0.157 4.122 3.960 0.007 0.000 0.250 14 G HA3 0.157 4.149 3.960 0.053 0.000 0.250 14 G C -1.522 173.398 174.900 0.032 0.000 1.071 14 G CA -0.496 44.620 45.100 0.026 0.000 1.812 14 G HN 0.562 8.862 8.290 0.017 0.000 0.643 15 I N 0.700 121.275 120.570 0.009 0.000 2.834 15 I HA -0.134 4.151 4.170 0.015 -0.106 0.305 15 I C -0.751 175.383 176.117 0.028 0.000 1.008 15 I CA -0.994 60.313 61.300 0.012 0.000 1.273 15 I CB 0.968 38.969 38.000 0.002 0.000 1.432 15 I HN -0.359 7.755 8.210 -0.010 0.089 0.557 16 A N 4.100 126.949 122.820 0.049 0.000 2.465 16 A HA 0.387 4.825 4.320 0.197 0.000 0.292 16 A C -1.492 176.145 177.584 0.088 0.000 1.041 16 A CA -0.639 51.464 52.037 0.108 0.000 0.718 16 A CB 3.745 22.788 19.000 0.073 0.000 1.266 16 A HN 0.549 8.635 8.150 0.028 0.080 0.403 17 T N 7.363 122.008 114.554 0.150 0.000 2.851 17 T HA 0.102 4.604 4.350 0.033 -0.132 0.298 17 T C -0.733 173.942 174.700 -0.043 0.000 0.977 17 T CA 2.246 64.372 62.100 0.042 0.000 1.126 17 T CB 0.455 69.359 68.868 0.059 0.000 0.916 17 T HN 0.002 8.466 8.240 0.373 0.000 0.529 18 I N 5.885 126.427 120.570 -0.047 0.000 2.509 18 I HA 0.277 4.496 4.170 -0.109 -0.115 0.293 18 I C -1.391 174.657 176.117 -0.115 0.000 1.020 18 I CA -1.346 59.902 61.300 -0.087 0.000 1.088 18 I CB 3.740 41.699 38.000 -0.069 0.000 1.267 18 I HN 0.962 9.033 8.210 -0.026 0.123 0.430 19 E N 6.951 127.020 120.200 -0.217 0.000 2.081 19 E HA 0.408 4.793 4.350 -0.178 -0.142 0.281 19 E C -1.143 175.078 176.600 -0.632 0.000 0.986 19 E CA -1.211 54.980 56.400 -0.348 0.000 0.796 19 E CB 1.439 30.922 29.700 -0.362 0.000 1.085 19 E HN 0.338 8.456 8.360 -0.235 0.101 0.398 20 V N 6.283 125.981 119.914 -0.360 0.000 2.407 20 V HA 0.064 4.076 4.120 -0.407 -0.136 0.278 20 V C -1.514 174.443 176.094 -0.228 0.000 1.037 20 V CA -0.549 61.563 62.300 -0.314 0.000 0.900 20 V CB 1.178 32.966 31.823 -0.059 0.000 0.983 20 V HN 0.934 9.039 8.190 -0.142 0.000 0.459 21 F N 5.846 125.747 119.950 -0.082 0.000 2.311 21 F HA 0.312 4.787 4.527 -0.086 0.000 0.371 21 F C -0.746 174.979 175.800 -0.126 0.000 1.083 21 F CA -2.751 55.196 58.000 -0.089 0.000 1.113 21 F CB -0.703 38.264 39.000 -0.055 0.000 1.349 21 F HN -0.103 8.061 8.300 -0.227 0.000 0.470 22 L N 4.796 126.014 121.223 -0.009 0.000 2.464 22 L HA 0.075 4.342 4.340 -0.122 0.000 0.264 22 L C -1.330 175.520 176.870 -0.034 0.000 1.199 22 L CA -1.400 53.380 54.840 -0.100 0.000 0.818 22 L CB -0.679 41.251 42.059 -0.215 0.000 1.102 22 L HN -0.040 8.176 8.230 -0.023 0.000 0.473 23 P HA 0.327 4.736 4.420 -0.018 0.000 0.274 23 P C -1.760 175.522 177.300 -0.030 0.000 1.246 23 P CA -2.101 60.983 63.100 -0.026 0.000 0.795 23 P CB -0.637 31.050 31.700 -0.022 0.000 1.006 24 P HA 0.179 4.584 4.420 -0.025 0.000 0.225 24 P C -1.345 175.943 177.300 -0.021 0.000 1.768 24 P CA 0.391 63.477 63.100 -0.024 0.000 0.943 24 P CB -1.485 30.200 31.700 -0.025 0.000 1.936 25 R N -0.809 119.678 120.500 -0.022 0.000 2.622 25 R HA 0.030 4.360 4.340 -0.016 0.000 0.180 25 R C 0.571 176.862 176.300 -0.015 0.000 0.813 25 R CA 0.518 56.607 56.100 -0.018 0.000 1.049 25 R CB 1.644 31.933 30.300 -0.019 0.000 1.438 25 R HN 0.356 8.529 8.270 -0.026 0.082 0.636 26 L N -1.325 119.886 121.223 -0.020 0.000 2.062 26 L HA 0.102 4.439 4.340 -0.005 0.000 0.202 26 L C 0.576 177.441 176.870 -0.008 0.000 1.079 26 L CA 0.462 55.294 54.840 -0.013 0.000 0.755 26 L CB -0.039 42.007 42.059 -0.023 0.000 0.913 26 L HN -0.476 7.737 8.230 -0.029 0.000 0.445 27 K N -2.055 118.335 120.400 -0.017 0.000 6.088 27 K HA -0.406 3.906 4.320 -0.013 0.000 0.624 27 K C -0.402 176.204 176.600 0.011 0.000 1.685 27 K CA 0.610 56.893 56.287 -0.007 0.000 1.516 27 K CB -0.312 32.184 32.500 -0.006 0.000 1.815 27 K HN 0.004 8.235 8.250 -0.033 0.000 0.319 28 K N 2.793 123.206 120.400 0.022 0.000 2.312 28 K HA 0.075 4.422 4.320 0.045 0.000 0.206 28 K C -0.477 176.154 176.600 0.052 0.000 1.121 28 K CA 1.027 57.344 56.287 0.051 0.000 0.923 28 K CB 0.818 33.375 32.500 0.096 0.000 1.162 28 K HN 0.145 8.403 8.250 0.013 0.000 0.478 29 D N -4.206 116.226 120.400 0.054 0.000 2.865 29 D HA 0.160 4.823 4.640 0.038 0.000 0.343 29 D C -1.500 174.831 176.300 0.052 0.000 1.372 29 D CA -0.721 53.310 54.000 0.052 0.000 0.862 29 D CB 1.166 42.005 40.800 0.065 0.000 1.425 29 D HN -0.660 7.741 8.370 0.052 0.000 0.501 30 R N -0.658 119.872 120.500 0.050 0.000 3.213 30 R HA -0.108 4.254 4.340 0.036 0.000 0.284 30 R C -0.653 175.697 176.300 0.083 0.000 1.096 30 R CA 0.554 56.685 56.100 0.051 0.000 1.168 30 R CB 0.577 30.904 30.300 0.044 0.000 1.133 30 R HN -0.011 8.286 8.270 0.045 0.000 0.540 31 K N -1.271 119.189 120.400 0.100 0.000 2.441 31 K HA -0.408 4.048 4.320 0.226 0.000 0.273 31 K C -0.205 176.483 176.600 0.146 0.000 1.090 31 K CA 0.868 57.258 56.287 0.172 0.000 1.158 31 K CB -1.074 31.554 32.500 0.212 0.000 0.847 31 K HN 0.009 8.306 8.250 0.078 0.000 0.483 32 N N 4.455 123.250 118.700 0.158 0.000 2.472 32 N HA 0.086 4.928 4.740 0.170 0.000 0.277 32 N C -1.505 174.089 175.510 0.142 0.000 1.081 32 N CA 0.017 53.180 53.050 0.189 0.000 0.973 32 N CB 1.510 40.196 38.487 0.332 0.000 1.105 32 N HN -0.233 8.247 8.380 0.165 0.000 0.470 33 L N 1.786 123.074 121.223 0.108 0.000 2.317 33 L HA 0.758 5.327 4.340 0.024 -0.215 0.281 33 L C -0.554 176.342 176.870 0.043 0.000 1.024 33 L CA -1.139 53.732 54.840 0.052 0.000 0.810 33 L CB 1.893 43.972 42.059 0.034 0.000 1.240 33 L HN 0.348 8.641 8.230 0.105 0.000 0.427 34 L N 4.622 125.857 121.223 0.020 0.000 2.349 34 L HA 0.434 4.757 4.340 -0.029 0.000 0.278 34 L C -1.781 175.081 176.870 -0.014 0.000 0.996 34 L CA -0.806 54.032 54.840 -0.004 0.000 0.825 34 L CB 3.602 45.673 42.059 0.020 0.000 1.243 34 L HN 1.144 9.242 8.230 0.001 0.133 0.412 35 E N 8.142 128.330 120.200 -0.021 0.000 2.115 35 E HA 0.303 4.828 4.350 0.005 -0.172 0.282 35 E C -1.129 175.457 176.600 -0.023 0.000 0.987 35 E CA -0.028 56.366 56.400 -0.010 0.000 0.797 35 E CB 0.617 30.315 29.700 -0.004 0.000 1.086 35 E HN 0.507 8.847 8.360 -0.034 0.000 0.397 36 T N 3.296 117.837 114.554 -0.021 0.000 2.816 36 T HA 0.271 4.596 4.350 -0.041 0.000 0.299 36 T C -1.647 173.027 174.700 -0.044 0.000 1.230 36 T CA -2.378 59.697 62.100 -0.042 0.000 1.007 36 T CB 1.876 70.709 68.868 -0.059 0.000 1.289 36 T HN 0.315 8.549 8.240 -0.010 0.000 0.508 37 R N 0.703 121.152 120.500 -0.086 0.000 2.668 37 R HA 0.459 5.022 4.340 -0.010 -0.229 0.268 37 R C 0.072 176.301 176.300 -0.119 0.000 1.232 37 R CA -0.195 55.854 56.100 -0.085 0.000 1.166 37 R CB 0.774 30.995 30.300 -0.131 0.000 1.179 37 R HN 0.364 8.562 8.270 -0.119 0.000 0.606 38 L N -2.390 118.793 121.223 -0.067 0.000 2.642 38 L HA 0.062 4.365 4.340 -0.062 0.000 0.233 38 L C 1.049 177.892 176.870 -0.045 0.000 1.077 38 L CA 1.356 56.170 54.840 -0.043 0.000 0.879 38 L CB 0.242 42.308 42.059 0.012 0.000 1.151 38 L HN 0.487 8.728 8.230 0.017 0.000 0.495 39 H N -1.030 118.038 119.070 -0.003 0.000 2.423 39 H HA -0.278 4.277 4.556 -0.003 0.000 0.297 39 H C 0.249 175.574 175.328 -0.004 0.000 1.075 39 H CA 1.412 57.458 56.048 -0.004 0.000 1.342 39 H CB -0.270 29.489 29.762 -0.005 0.000 1.395 39 H HN 0.030 8.330 8.280 0.035 0.000 0.530 40 I N -4.167 116.062 120.570 -0.569 0.000 2.815 40 I HA -0.045 3.988 4.170 -0.228 0.000 0.291 40 I C -0.881 175.163 176.117 -0.122 0.000 1.209 40 I CA -0.148 60.954 61.300 -0.330 0.000 1.431 40 I CB 0.233 38.021 38.000 -0.355 0.000 1.351 40 I HN -0.685 6.990 8.210 -0.868 0.014 0.585 41 T N 6.142 120.660 114.554 -0.060 0.000 2.907 41 T HA -0.129 4.207 4.350 -0.023 0.000 0.298 41 T C 1.589 176.266 174.700 -0.039 0.000 1.017 41 T CA 0.567 62.648 62.100 -0.031 0.000 1.118 41 T CB 0.761 69.622 68.868 -0.012 0.000 0.948 41 T HN -0.093 8.119 8.240 -0.046 0.000 0.531 42 G N 4.563 113.346 108.800 -0.029 0.000 2.550 42 G HA2 -0.439 3.501 3.960 -0.033 0.000 0.222 42 G HA3 -0.439 3.659 3.960 -0.022 -0.151 0.222 42 G C 0.412 175.296 174.900 -0.026 0.000 1.113 42 G CA 2.132 47.216 45.100 -0.028 0.000 0.748 42 G HN 0.515 8.792 8.290 -0.022 0.000 0.585 43 R N 0.585 121.071 120.500 -0.023 0.000 2.081 43 R HA -0.280 4.048 4.340 -0.020 0.000 0.235 43 R C 2.089 178.374 176.300 -0.024 0.000 1.131 43 R CA 3.161 59.248 56.100 -0.022 0.000 0.960 43 R CB -0.266 30.023 30.300 -0.019 0.000 0.856 43 R HN -0.644 7.590 8.270 -0.021 0.024 0.436 44 E N -1.369 118.813 120.200 -0.030 0.000 2.118 44 E HA -0.364 3.970 4.350 -0.027 0.000 0.195 44 E C 1.994 178.575 176.600 -0.033 0.000 0.992 44 E CA 3.253 59.632 56.400 -0.034 0.000 0.804 44 E CB -0.553 29.116 29.700 -0.051 0.000 0.741 44 E HN 0.257 8.483 8.360 -0.033 0.114 0.458 45 L N 0.432 121.635 121.223 -0.035 0.000 1.961 45 L HA -0.348 3.975 4.340 -0.028 0.000 0.210 45 L C 1.304 178.170 176.870 -0.007 0.000 1.072 45 L CA 3.170 57.995 54.840 -0.025 0.000 0.749 45 L CB -0.517 41.524 42.059 -0.030 0.000 0.889 45 L HN -0.877 7.222 8.230 -0.039 0.108 0.432 46 R N -2.747 117.748 120.500 -0.008 0.000 2.174 46 R HA -0.517 3.828 4.340 0.008 0.000 0.253 46 R C 2.099 178.403 176.300 0.006 0.000 1.165 46 R CA 3.446 59.546 56.100 -0.000 0.000 0.984 46 R CB -0.309 29.985 30.300 -0.010 0.000 0.873 46 R HN -0.499 7.762 8.270 -0.015 0.000 0.456 47 S N -3.101 112.597 115.700 -0.004 0.000 2.421 47 S HA -0.183 4.353 4.470 -0.001 -0.067 0.224 47 S C 1.571 176.175 174.600 0.006 0.000 1.035 47 S CA 2.939 61.137 58.200 -0.003 0.000 0.953 47 S CB -0.014 63.177 63.200 -0.014 0.000 0.810 47 S HN -0.497 7.673 8.310 -0.011 0.133 0.497 48 K N 2.541 122.940 120.400 -0.002 0.000 1.969 48 K HA -0.317 3.991 4.320 -0.021 0.000 0.216 48 K C 2.014 178.625 176.600 0.018 0.000 1.048 48 K CA 3.316 59.597 56.287 -0.009 0.000 0.948 48 K CB -0.227 32.258 32.500 -0.025 0.000 0.726 48 K HN 0.174 8.197 8.250 -0.009 0.221 0.442 49 I N -1.375 119.236 120.570 0.067 0.000 2.121 49 I HA -0.589 3.719 4.170 0.231 0.000 0.243 49 I C 1.229 177.494 176.117 0.247 0.000 1.047 49 I CA 3.635 65.060 61.300 0.207 0.000 1.308 49 I CB -0.309 37.814 38.000 0.205 0.000 1.015 49 I HN -0.212 8.029 8.210 0.051 0.000 0.410 50 A N -0.945 121.960 122.820 0.141 0.000 1.848 50 A HA -0.485 3.928 4.320 0.155 0.000 0.217 50 A C 2.065 179.709 177.584 0.100 0.000 1.220 50 A CA 3.138 55.248 52.037 0.122 0.000 0.645 50 A CB -1.099 17.941 19.000 0.066 0.000 0.842 50 A HN -0.640 7.577 8.150 0.094 -0.011 0.451 51 E N -1.414 118.812 120.200 0.043 0.000 2.097 51 E HA -0.413 3.950 4.350 0.021 0.000 0.196 51 E C 3.420 180.004 176.600 -0.027 0.000 1.000 51 E CA 3.188 59.594 56.400 0.010 0.000 0.804 51 E CB -0.209 29.485 29.700 -0.010 0.000 0.740 51 E HN -0.075 8.304 8.360 0.032 0.000 0.454 52 T N 2.482 116.991 114.554 -0.075 0.000 2.570 52 T HA -0.354 3.855 4.350 -0.235 0.000 0.266 52 T C 1.404 175.912 174.700 -0.320 0.000 1.071 52 T CA 4.302 66.241 62.100 -0.267 0.000 1.172 52 T CB 0.200 68.821 68.868 -0.411 0.000 0.864 52 T HN 0.606 8.633 8.240 -0.039 0.190 0.421 53 F N -2.724 117.227 119.950 0.002 0.000 2.664 53 F HA 0.117 4.648 4.527 0.007 0.000 0.301 53 F C -0.073 175.734 175.800 0.012 0.000 1.126 53 F CA -0.078 57.926 58.000 0.008 0.000 1.373 53 F CB -0.655 38.351 39.000 0.009 0.000 1.042 53 F HN 0.018 8.313 8.300 0.168 0.106 0.535 54 G N -0.685 108.184 108.800 0.116 0.000 2.244 54 G HA2 -0.413 3.605 3.960 0.057 0.000 0.274 54 G HA3 -0.413 3.589 3.960 0.071 0.000 0.274 54 G C -0.130 174.834 174.900 0.107 0.000 1.002 54 G CA 1.162 46.314 45.100 0.085 0.000 0.740 54 G HN -0.389 7.688 8.290 0.053 0.245 0.516 55 L N -3.823 117.488 121.223 0.147 0.000 2.540 55 L HA 0.012 4.415 4.340 0.106 0.000 0.215 55 L C -0.349 176.589 176.870 0.113 0.000 1.204 55 L CA -0.777 54.138 54.840 0.125 0.000 0.841 55 L CB 0.990 43.124 42.059 0.127 0.000 1.420 55 L HN -0.187 8.058 8.230 0.201 0.106 0.519 56 Q N -1.597 118.279 119.800 0.127 0.000 2.230 56 Q HA 0.049 4.463 4.340 0.122 0.000 0.253 56 Q C -0.556 175.497 176.000 0.090 0.000 0.919 56 Q CA -0.593 55.300 55.803 0.150 0.000 0.908 56 Q CB 1.387 30.325 28.738 0.332 0.000 1.245 56 Q HN 0.097 8.441 8.270 0.124 0.000 0.437 57 E N 0.701 120.913 120.200 0.020 0.000 2.340 57 E HA -0.031 4.408 4.350 0.016 -0.080 0.198 57 E C 0.675 177.225 176.600 -0.084 0.000 0.961 57 E CA 1.167 57.558 56.400 -0.015 0.000 0.905 57 E CB 0.416 30.104 29.700 -0.020 0.000 0.884 57 E HN 0.343 8.701 8.360 -0.003 0.000 0.491 58 N N -0.878 117.689 118.700 -0.221 0.000 2.322 58 N HA 0.032 4.631 4.740 -0.235 0.000 0.194 58 N C -1.196 173.997 175.510 -0.528 0.000 1.126 58 N CA 0.779 53.587 53.050 -0.404 0.000 0.845 58 N CB 0.460 38.590 38.487 -0.594 0.000 0.976 58 N HN -0.111 8.128 8.380 -0.236 0.000 0.475 59 Y N -3.986 116.319 120.300 0.007 0.000 2.712 59 Y HA 0.190 4.742 4.550 0.003 0.000 0.250 59 Y C -1.476 174.426 175.900 0.003 0.000 1.101 59 Y CA -1.299 56.804 58.100 0.005 0.000 1.118 59 Y CB -0.289 38.175 38.460 0.006 0.000 1.203 59 Y HN -0.197 7.994 8.280 -0.007 0.085 0.587 60 I N -6.823 113.810 120.570 0.105 0.000 3.093 60 I HA 0.890 5.307 4.170 0.070 -0.205 0.308 60 I C -2.680 173.456 176.117 0.033 0.000 1.303 60 I CA -2.162 59.177 61.300 0.066 0.000 0.975 60 I CB 4.743 42.778 38.000 0.059 0.000 1.286 60 I HN -0.929 7.311 8.210 0.051 0.000 0.459 61 K N 0.198 120.612 120.400 0.024 0.000 2.553 61 K HA 0.310 4.634 4.320 0.007 0.000 0.250 61 K C -1.803 174.801 176.600 0.006 0.000 0.953 61 K CA -1.201 55.093 56.287 0.012 0.000 0.800 61 K CB 2.922 35.431 32.500 0.014 0.000 1.243 61 K HN 0.075 8.340 8.250 0.024 0.000 0.435 62 I N 3.611 124.180 120.570 -0.001 0.000 2.720 62 I HA 0.729 5.129 4.170 -0.011 -0.237 0.287 62 I C -0.177 175.936 176.117 -0.005 0.000 1.090 62 I CA -0.040 61.255 61.300 -0.009 0.000 1.384 62 I CB 1.245 39.234 38.000 -0.018 0.000 1.420 62 I HN 0.362 8.570 8.210 -0.002 0.000 0.575 63 V N 4.873 124.784 119.914 -0.006 0.000 2.686 63 V HA 0.454 4.706 4.120 0.002 -0.130 0.306 63 V C -1.539 174.555 176.094 0.000 0.000 1.065 63 V CA -0.667 61.635 62.300 0.004 0.000 0.894 63 V CB 3.705 35.538 31.823 0.018 0.000 1.004 63 V HN -0.170 8.012 8.190 -0.014 0.000 0.424 64 I N 5.268 125.838 120.570 0.001 0.000 2.610 64 I HA 0.251 4.424 4.170 0.005 0.000 0.289 64 I C -1.156 174.965 176.117 0.007 0.000 1.163 64 I CA -0.518 60.781 61.300 -0.001 0.000 1.044 64 I CB 3.079 41.069 38.000 -0.017 0.000 1.251 64 I HN 0.236 8.346 8.210 0.002 0.102 0.424 65 N N 5.819 124.527 118.700 0.014 0.000 2.746 65 N HA -0.326 4.424 4.740 0.018 0.000 0.250 65 N C -0.965 174.553 175.510 0.013 0.000 1.055 65 N CA 0.631 53.689 53.050 0.014 0.000 0.699 65 N CB -1.049 37.442 38.487 0.008 0.000 0.919 65 N HN 0.436 8.828 8.380 0.021 0.000 0.548 66 K N -6.437 113.974 120.400 0.018 0.000 2.914 66 K HA -0.307 4.024 4.320 0.019 0.000 0.253 66 K C -1.073 175.534 176.600 0.011 0.000 0.986 66 K CA 1.231 57.527 56.287 0.016 0.000 0.730 66 K CB -1.400 31.108 32.500 0.013 0.000 1.228 66 K HN 0.295 8.560 8.250 0.025 0.000 0.483 67 K N -2.701 117.705 120.400 0.010 0.000 2.349 67 K HA 0.192 4.516 4.320 0.006 0.000 0.243 67 K C -1.638 174.965 176.600 0.005 0.000 1.058 67 K CA -1.338 54.952 56.287 0.006 0.000 0.871 67 K CB 3.459 35.962 32.500 0.004 0.000 1.337 67 K HN -0.590 7.503 8.250 0.011 0.164 0.469 68 Q N 0.177 119.978 119.800 0.003 0.000 2.245 68 Q HA 0.056 4.398 4.340 0.002 0.000 0.256 68 Q C -0.643 175.355 176.000 -0.002 0.000 0.942 68 Q CA -0.859 54.945 55.803 0.001 0.000 0.896 68 Q CB 1.637 30.377 28.738 0.002 0.000 1.272 68 Q HN 0.108 8.380 8.270 0.003 0.000 0.442 69 L N 5.298 126.518 121.223 -0.005 0.000 2.534 69 L HA 0.028 4.362 4.340 -0.010 0.000 0.271 69 L C -0.350 176.515 176.870 -0.008 0.000 1.178 69 L CA 0.668 55.503 54.840 -0.009 0.000 0.907 69 L CB 0.730 42.781 42.059 -0.013 0.000 1.164 69 L HN -0.120 8.108 8.230 -0.004 0.000 0.482 70 Q N 5.999 125.794 119.800 -0.008 0.000 2.534 70 Q HA 0.012 4.348 4.340 -0.006 0.000 0.223 70 Q C 0.833 176.827 176.000 -0.009 0.000 1.239 70 Q CA -0.365 55.434 55.803 -0.007 0.000 0.936 70 Q CB -1.172 27.563 28.738 -0.005 0.000 1.457 70 Q HN 0.420 8.685 8.270 -0.009 0.000 0.547 71 L N 2.980 124.197 121.223 -0.010 0.000 2.265 71 L HA -0.274 3.998 4.340 -0.015 0.059 0.215 71 L C 1.731 178.595 176.870 -0.010 0.000 1.117 71 L CA 2.681 57.514 54.840 -0.012 0.000 0.782 71 L CB -0.460 41.591 42.059 -0.014 0.000 0.914 71 L HN -0.518 7.706 8.230 -0.009 0.000 0.441 72 G N -6.148 102.648 108.800 -0.007 0.000 2.744 72 G HA2 -0.171 3.786 3.960 -0.005 0.000 0.211 72 G HA3 -0.171 3.786 3.960 -0.004 0.000 0.211 72 G C -0.391 174.507 174.900 -0.003 0.000 1.143 72 G CA -0.250 44.847 45.100 -0.005 0.000 0.788 72 G HN 0.157 8.415 8.290 -0.007 0.029 0.534 73 K N -0.086 120.312 120.400 -0.004 0.000 2.371 73 K HA 0.425 4.745 4.320 0.001 0.000 0.251 73 K C -0.431 176.166 176.600 -0.005 0.000 0.934 73 K CA -2.196 54.090 56.287 -0.002 0.000 0.798 73 K CB 2.843 35.343 32.500 -0.001 0.000 1.204 73 K HN -0.264 7.775 8.250 -0.006 0.208 0.427 74 T N -1.015 113.538 114.554 -0.001 0.000 2.900 74 T HA -0.097 4.245 4.350 -0.014 0.000 0.307 74 T C 1.843 176.537 174.700 -0.010 0.000 1.065 74 T CA -0.258 61.839 62.100 -0.005 0.000 1.105 74 T CB 1.000 69.875 68.868 0.011 0.000 0.979 74 T HN 0.412 8.654 8.240 0.004 0.000 0.544 75 L N 1.645 122.854 121.223 -0.024 0.000 2.103 75 L HA -0.462 4.022 4.340 -0.023 -0.159 0.215 75 L C 2.369 179.233 176.870 -0.009 0.000 1.080 75 L CA 3.678 58.504 54.840 -0.024 0.000 0.764 75 L CB -1.154 40.882 42.059 -0.039 0.000 0.890 75 L HN 0.153 8.361 8.230 -0.038 0.000 0.435 76 E N -1.873 118.327 120.200 -0.001 0.000 2.072 76 E HA -0.305 4.050 4.350 0.008 0.000 0.190 76 E C 2.618 179.223 176.600 0.007 0.000 0.982 76 E CA 2.803 59.208 56.400 0.009 0.000 0.803 76 E CB -0.053 29.659 29.700 0.019 0.000 0.755 76 E HN -0.573 7.781 8.360 0.000 0.006 0.453 77 E N -1.468 118.736 120.200 0.007 0.000 2.023 77 E HA -0.308 4.047 4.350 0.008 0.000 0.196 77 E C 2.264 178.866 176.600 0.003 0.000 1.003 77 E CA 2.487 58.890 56.400 0.006 0.000 0.809 77 E CB -0.124 29.579 29.700 0.006 0.000 0.755 77 E HN -0.285 7.983 8.360 0.007 0.097 0.449 78 Q N -3.099 116.700 119.800 -0.001 0.000 2.096 78 Q HA -0.166 4.173 4.340 -0.001 0.000 0.204 78 Q C 1.193 177.193 176.000 -0.001 0.000 0.982 78 Q CA 1.021 56.823 55.803 -0.002 0.000 0.850 78 Q CB 0.852 29.586 28.738 -0.006 0.000 0.901 78 Q HN -0.006 8.263 8.270 -0.003 0.000 0.422 79 G N -0.923 107.877 108.800 -0.001 0.000 2.678 79 G HA2 -0.213 3.827 3.960 0.004 0.000 0.175 79 G HA3 -0.213 3.748 3.960 0.001 0.000 0.175 79 G C -1.659 173.239 174.900 -0.002 0.000 1.078 79 G CA -0.626 44.474 45.100 0.001 0.000 0.864 79 G HN -0.389 7.835 8.290 -0.002 0.065 0.521 80 V N 0.941 120.853 119.914 -0.003 0.000 2.357 80 V HA 0.239 4.351 4.120 -0.012 0.000 0.284 80 V C -1.834 174.263 176.094 0.004 0.000 1.018 80 V CA -0.732 61.563 62.300 -0.008 0.000 0.841 80 V CB 0.526 32.338 31.823 -0.018 0.000 0.991 80 V HN 0.544 8.630 8.190 -0.002 0.103 0.437 81 A N 8.048 130.873 122.820 0.008 0.000 2.624 81 A HA 0.262 4.608 4.320 0.043 0.000 0.267 81 A C -2.179 175.435 177.584 0.050 0.000 1.282 81 A CA -1.600 50.458 52.037 0.035 0.000 0.934 81 A CB 1.544 20.567 19.000 0.038 0.000 1.510 81 A HN 0.066 8.214 8.150 -0.003 0.000 0.477 82 H N -0.936 118.129 119.070 -0.009 0.000 2.551 82 H HA -0.197 4.350 4.556 -0.014 0.000 0.358 82 H C 0.022 175.346 175.328 -0.007 0.000 1.151 82 H CA 0.971 57.013 56.048 -0.010 0.000 1.374 82 H CB 0.732 30.490 29.762 -0.007 0.000 1.473 82 H HN -0.003 8.389 8.280 0.186 0.000 0.574 83 N N 1.177 119.387 118.700 -0.816 0.000 2.708 83 N HA -0.294 4.149 4.740 -0.495 0.000 0.255 83 N C -1.053 174.304 175.510 -0.254 0.000 1.046 83 N CA 1.325 54.007 53.050 -0.614 0.000 0.715 83 N CB -1.241 36.832 38.487 -0.690 0.000 0.895 83 N HN 0.014 8.003 8.380 -0.651 0.000 0.545 84 V N -6.373 113.435 119.914 -0.176 0.000 3.177 84 V HA 0.480 4.548 4.120 -0.086 0.000 0.319 84 V C -1.624 174.394 176.094 -0.127 0.000 1.125 84 V CA -2.148 60.086 62.300 -0.110 0.000 1.029 84 V CB 3.190 34.965 31.823 -0.081 0.000 1.119 84 V HN -0.268 7.817 8.190 -0.175 0.000 0.452 85 K N -1.936 118.396 120.400 -0.113 0.000 2.318 85 K HA 0.353 4.550 4.320 -0.369 -0.099 0.249 85 K C -1.841 174.618 176.600 -0.235 0.000 0.942 85 K CA -1.516 54.642 56.287 -0.214 0.000 0.808 85 K CB 2.986 35.492 32.500 0.010 0.000 1.189 85 K HN 0.050 8.259 8.250 -0.069 0.000 0.428 86 A N 1.444 123.993 122.820 -0.452 0.000 2.549 86 A HA 0.621 5.034 4.320 -0.132 -0.173 0.297 86 A C -2.646 174.774 177.584 -0.275 0.000 1.061 86 A CA -1.060 50.818 52.037 -0.264 0.000 0.690 86 A CB 3.943 22.826 19.000 -0.194 0.000 1.287 86 A HN 0.952 8.479 8.150 -0.893 0.087 0.402 87 M N 0.962 120.531 119.600 -0.051 0.000 2.508 87 M HA 0.304 4.855 4.480 0.117 0.000 0.327 87 M C -1.924 174.381 176.300 0.008 0.000 1.160 87 M CA -1.492 53.842 55.300 0.056 0.000 0.980 87 M CB 4.524 37.197 32.600 0.120 0.000 1.693 87 M HN 0.076 8.349 8.290 -0.028 0.000 0.452 88 V N 5.197 125.119 119.914 0.014 0.000 2.347 88 V HA 0.077 4.190 4.120 -0.012 0.000 0.280 88 V C -1.298 174.799 176.094 0.005 0.000 1.021 88 V CA 0.233 62.527 62.300 -0.011 0.000 0.847 88 V CB 0.594 32.383 31.823 -0.056 0.000 0.990 88 V HN -0.026 8.193 8.190 0.048 0.000 0.444 89 L N 8.864 130.093 121.223 0.011 0.000 2.319 89 L HA 0.418 4.765 4.340 0.013 0.000 0.267 89 L C -0.967 175.917 176.870 0.023 0.000 1.011 89 L CA -1.425 53.425 54.840 0.016 0.000 0.818 89 L CB 4.081 46.151 42.059 0.018 0.000 1.316 89 L HN 0.285 8.521 8.230 0.010 0.000 0.432 90 E N 0.929 121.143 120.200 0.023 0.000 2.145 90 E HA 0.311 4.841 4.350 0.054 -0.147 0.270 90 E C -0.683 175.942 176.600 0.041 0.000 0.906 90 E CA -1.532 54.889 56.400 0.036 0.000 0.761 90 E CB 1.147 30.858 29.700 0.018 0.000 1.116 90 E HN 0.017 8.387 8.360 0.016 0.000 0.408 91 L N 3.055 124.321 121.223 0.071 0.000 2.473 91 L HA -0.149 4.221 4.340 0.051 0.000 0.280 91 L C -0.084 176.816 176.870 0.050 0.000 1.266 91 L CA 0.477 55.359 54.840 0.071 0.000 0.824 91 L CB 0.559 42.687 42.059 0.115 0.000 1.091 91 L HN 0.199 8.490 8.230 0.101 0.000 0.534 92 K N 0.033 120.458 120.400 0.042 0.000 2.177 92 K HA 0.042 4.371 4.320 0.014 0.000 0.238 92 K C 0.017 176.633 176.600 0.027 0.000 1.015 92 K CA -0.753 55.549 56.287 0.024 0.000 0.922 92 K CB 1.031 33.542 32.500 0.018 0.000 1.127 92 K HN 0.090 8.366 8.250 0.044 0.000 0.469 93 Q N 1.202 121.009 119.800 0.011 0.000 2.339 93 Q HA -0.163 4.176 4.340 -0.002 0.000 0.308 93 Q C -0.420 175.595 176.000 0.026 0.000 1.097 93 Q CA 0.615 56.423 55.803 0.008 0.000 1.007 93 Q CB 0.290 29.027 28.738 -0.001 0.000 1.051 93 Q HN 0.137 8.410 8.270 0.004 0.000 0.381 94 S N 5.583 121.308 115.700 0.042 0.000 2.474 94 S HA 0.172 4.668 4.470 0.043 0.000 0.320 94 S C -0.586 174.040 174.600 0.044 0.000 1.067 94 S CA -0.322 57.911 58.200 0.055 0.000 1.127 94 S CB 0.235 63.493 63.200 0.096 0.000 0.971 94 S HN 0.407 8.743 8.310 0.042 0.000 0.472 95 S N 6.503 122.220 115.700 0.029 0.000 2.339 95 S HA -0.009 4.475 4.470 0.023 0.000 0.213 95 S C 0.203 174.817 174.600 0.024 0.000 1.033 95 S CA -0.010 58.204 58.200 0.023 0.000 0.950 95 S CB 0.570 63.779 63.200 0.015 0.000 0.893 95 S HN 0.516 8.841 8.310 0.025 0.000 0.492 96 G N 1.776 110.589 108.800 0.021 0.000 2.574 96 G HA2 -0.211 3.758 3.960 0.015 0.000 0.282 96 G HA3 -0.211 3.762 3.960 0.021 0.000 0.282 96 G C -2.605 172.304 174.900 0.015 0.000 1.257 96 G CA -0.512 44.598 45.100 0.018 0.000 0.956 96 G HN 0.041 8.342 8.290 0.019 0.000 0.560 97 P HA 0.104 4.529 4.420 0.010 0.000 0.276 97 P C -0.831 176.476 177.300 0.012 0.000 1.235 97 P CA -0.308 62.799 63.100 0.011 0.000 0.772 97 P CB 0.526 32.232 31.700 0.010 0.000 0.871 98 S N 2.065 117.772 115.700 0.010 0.000 2.558 98 S HA -0.102 4.375 4.470 0.011 0.000 0.287 98 S C -0.034 174.572 174.600 0.011 0.000 1.321 98 S CA 0.799 59.005 58.200 0.010 0.000 1.048 98 S CB 0.659 63.864 63.200 0.008 0.000 0.844 98 S HN 0.005 8.320 8.310 0.009 0.000 0.512 99 S N 1.771 117.478 115.700 0.012 0.000 2.457 99 S HA 0.127 4.605 4.470 0.013 0.000 0.289 99 S C -0.275 174.331 174.600 0.010 0.000 1.163 99 S CA -0.542 57.666 58.200 0.012 0.000 1.078 99 S CB 0.135 63.345 63.200 0.016 0.000 0.987 99 S HN 0.115 8.432 8.310 0.012 0.000 0.482 100 G N 0.000 108.805 108.800 0.009 0.000 5.446 100 G HA2 0.000 nan 3.960 nan 0.000 0.244 100 G HA3 0.000 3.964 3.960 0.006 0.000 0.244 100 G CA 0.000 45.104 45.100 0.007 0.000 0.502 100 G HN 0.000 8.296 8.290 0.009 0.000 0.925