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 2kot_1_A DATA FIRST_RESID 1 DATA SEQUENCE MAAEPLTELE ESIETVVTTF FTFARQEGRK DSLSVNEFKE LVTQQLPHLL DATA SEQUENCE KDVGSLDEKM KSLDVNQDSE LKFNEYWRLI GELAKEIRKK KDLKIRKK 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 M HA 0.000 4.458 4.480 -0.037 0.000 0.227 1 M C 0.000 176.279 176.300 -0.035 0.000 1.140 1 M CA 0.000 55.284 55.300 -0.027 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.006 0.000 1.302 2 A N 1.650 124.439 122.820 -0.051 0.000 2.375 2 A HA 0.436 4.720 4.320 -0.060 0.000 0.295 2 A C -0.950 176.587 177.584 -0.079 0.000 1.066 2 A CA 0.287 52.289 52.037 -0.058 0.000 0.722 2 A CB 1.647 20.623 19.000 -0.040 0.000 1.206 2 A HN -0.102 8.017 8.150 -0.052 0.000 0.435 3 A N 3.309 126.064 122.820 -0.108 0.000 2.347 3 A HA 0.136 4.388 4.320 -0.112 0.000 0.287 3 A C -0.368 177.169 177.584 -0.077 0.000 1.199 3 A CA 0.052 52.019 52.037 -0.116 0.000 0.851 3 A CB 0.231 19.125 19.000 -0.176 0.000 1.118 3 A HN 0.226 8.305 8.150 -0.118 0.000 0.525 4 E N 5.512 125.676 120.200 -0.061 0.000 2.195 4 E HA 0.316 4.643 4.350 -0.038 0.000 0.271 4 E C -2.439 174.139 176.600 -0.036 0.000 0.923 4 E CA -3.806 52.569 56.400 -0.042 0.000 0.790 4 E CB 2.048 31.727 29.700 -0.035 0.000 1.155 4 E HN 0.232 8.553 8.360 -0.065 0.000 0.402 5 P HA 0.022 4.500 4.420 -0.020 -0.071 0.271 5 P C -1.511 175.779 177.300 -0.016 0.000 1.216 5 P CA 0.061 63.150 63.100 -0.018 0.000 0.771 5 P CB 0.501 32.194 31.700 -0.010 0.000 0.864 6 L N 2.907 124.121 121.223 -0.015 0.000 3.383 6 L HA 0.157 4.490 4.340 -0.012 0.000 0.169 6 L C 0.143 177.008 176.870 -0.008 0.000 1.161 6 L CA 0.289 55.122 54.840 -0.013 0.000 0.847 6 L CB 0.520 42.569 42.059 -0.016 0.000 1.514 6 L HN 0.317 8.538 8.230 -0.015 0.000 0.582 7 T N -1.609 112.941 114.554 -0.007 0.000 2.949 7 T HA 0.163 4.512 4.350 -0.002 0.000 0.287 7 T C -0.378 174.323 174.700 0.001 0.000 1.034 7 T CA -1.617 60.482 62.100 -0.003 0.000 1.018 7 T CB 1.987 70.854 68.868 -0.002 0.000 1.135 7 T HN -0.921 7.314 8.240 -0.009 0.000 0.532 8 E N 2.019 122.221 120.200 0.004 0.000 2.085 8 E HA -0.335 4.019 4.350 0.007 0.000 0.194 8 E C 2.199 178.805 176.600 0.010 0.000 0.994 8 E CA 3.554 59.958 56.400 0.007 0.000 0.801 8 E CB -0.180 29.525 29.700 0.008 0.000 0.743 8 E HN 0.352 8.714 8.360 0.003 0.000 0.453 9 L N -2.882 118.347 121.223 0.009 0.000 2.131 9 L HA -0.167 4.183 4.340 0.017 0.000 0.206 9 L C 1.896 178.773 176.870 0.011 0.000 1.087 9 L CA 2.925 57.773 54.840 0.013 0.000 0.767 9 L CB -0.370 41.697 42.059 0.013 0.000 0.917 9 L HN -0.288 7.946 8.230 0.007 0.000 0.441 10 E N -1.577 118.625 120.200 0.003 0.000 2.216 10 E HA -0.269 4.078 4.350 -0.004 0.000 0.192 10 E C 2.366 178.962 176.600 -0.007 0.000 0.988 10 E CA 2.519 58.916 56.400 -0.005 0.000 0.834 10 E CB -0.432 29.261 29.700 -0.012 0.000 0.772 10 E HN 0.160 8.521 8.360 0.002 0.000 0.479 11 E N 0.175 120.374 120.200 -0.001 0.000 2.152 11 E HA -0.252 4.093 4.350 -0.008 0.000 0.192 11 E C 1.854 178.460 176.600 0.011 0.000 0.983 11 E CA 2.572 58.972 56.400 0.000 0.000 0.818 11 E CB 0.081 29.784 29.700 0.004 0.000 0.758 11 E HN 0.286 8.528 8.360 0.001 0.119 0.467 12 S N -0.750 114.961 115.700 0.019 0.000 2.353 12 S HA -0.271 4.220 4.470 0.036 0.000 0.222 12 S C 2.171 176.797 174.600 0.043 0.000 1.035 12 S CA 4.233 62.453 58.200 0.034 0.000 1.025 12 S CB 0.051 63.273 63.200 0.037 0.000 0.902 12 S HN -0.661 7.659 8.310 0.017 0.000 0.440 13 I N -4.150 116.443 120.570 0.038 0.000 2.614 13 I HA -0.215 4.006 4.170 0.085 0.000 0.258 13 I C 1.196 177.315 176.117 0.003 0.000 1.189 13 I CA 2.547 63.874 61.300 0.045 0.000 1.462 13 I CB -0.563 37.460 38.000 0.039 0.000 1.092 13 I HN -0.818 7.409 8.210 0.030 0.000 0.442 14 E N 0.640 120.829 120.200 -0.019 0.000 2.112 14 E HA -0.221 4.068 4.350 -0.102 0.000 0.190 14 E C 1.858 178.441 176.600 -0.028 0.000 0.979 14 E CA 2.935 59.303 56.400 -0.054 0.000 0.814 14 E CB -0.146 29.526 29.700 -0.048 0.000 0.762 14 E HN -0.604 7.620 8.360 -0.008 0.131 0.460 15 T N 2.999 117.561 114.554 0.014 0.000 2.788 15 T HA -0.212 4.159 4.350 0.036 0.000 0.268 15 T C 2.164 176.913 174.700 0.081 0.000 1.044 15 T CA 4.700 66.826 62.100 0.043 0.000 1.139 15 T CB -0.368 68.531 68.868 0.051 0.000 0.867 15 T HN 0.307 8.468 8.240 0.018 0.089 0.454 16 V N 0.526 120.499 119.914 0.098 0.000 2.515 16 V HA -0.316 3.917 4.120 0.188 0.000 0.250 16 V C 1.885 178.103 176.094 0.206 0.000 1.058 16 V CA 3.854 66.258 62.300 0.173 0.000 1.064 16 V CB -0.977 30.970 31.823 0.207 0.000 0.675 16 V HN -0.677 7.561 8.190 0.080 0.000 0.461 17 V N -0.433 119.489 119.914 0.012 0.000 2.302 17 V HA -0.379 3.503 4.120 -0.398 0.000 0.243 17 V C 1.828 177.828 176.094 -0.157 0.000 1.036 17 V CA 4.180 66.271 62.300 -0.348 0.000 1.020 17 V CB 0.002 31.424 31.823 -0.668 0.000 0.657 17 V HN -0.813 7.252 8.190 -0.019 0.114 0.453 18 T N -1.718 112.795 114.554 -0.068 0.000 2.915 18 T HA -0.221 4.121 4.350 -0.013 0.000 0.269 18 T C 1.667 176.437 174.700 0.118 0.000 1.071 18 T CA 4.036 66.142 62.100 0.011 0.000 1.132 18 T CB -0.446 68.418 68.868 -0.007 0.000 0.878 18 T HN 0.223 8.416 8.240 -0.079 0.000 0.479 19 T N 2.615 117.280 114.554 0.185 0.000 2.894 19 T HA -0.082 4.391 4.350 0.205 0.000 0.258 19 T C 0.161 175.105 174.700 0.406 0.000 1.043 19 T CA 3.621 65.872 62.100 0.252 0.000 1.141 19 T CB 0.077 69.080 68.868 0.225 0.000 0.873 19 T HN -0.456 7.853 8.240 0.170 0.033 0.449 20 F N -0.088 120.052 119.950 0.316 0.000 2.678 20 F HA 0.070 4.835 4.527 0.397 0.000 0.291 20 F C -0.143 175.881 175.800 0.373 0.000 1.123 20 F CA 0.071 58.285 58.000 0.356 0.000 1.395 20 F CB 1.594 40.754 39.000 0.268 0.000 1.121 20 F HN -0.867 7.763 8.300 0.550 0.000 0.592 21 F N -1.136 118.842 119.950 0.047 0.000 2.546 21 F HA -0.334 4.107 4.527 -0.143 0.000 0.298 21 F C 2.019 177.730 175.800 -0.149 0.000 1.120 21 F CA 2.473 60.430 58.000 -0.073 0.000 1.456 21 F CB -0.874 38.126 39.000 -0.000 0.000 1.088 21 F HN -0.103 8.622 8.300 0.708 0.000 0.572 22 T N 2.769 117.316 114.554 -0.013 0.000 2.867 22 T HA -0.360 3.886 4.350 -0.173 0.000 0.268 22 T C 1.526 175.940 174.700 -0.477 0.000 1.057 22 T CA 4.316 66.263 62.100 -0.256 0.000 1.136 22 T CB -0.238 68.409 68.868 -0.369 0.000 0.874 22 T HN -0.042 8.208 8.240 0.094 0.046 0.466 23 F N -0.431 119.369 119.950 -0.250 0.000 2.582 23 F HA 0.067 4.486 4.527 -0.180 0.000 0.290 23 F C 1.485 177.040 175.800 -0.409 0.000 1.115 23 F CA 1.642 59.459 58.000 -0.305 0.000 1.445 23 F CB -0.080 38.727 39.000 -0.321 0.000 1.126 23 F HN -0.586 7.611 8.300 -0.136 0.022 0.574 24 A N 0.479 123.025 122.820 -0.456 0.000 2.015 24 A HA -0.041 4.047 4.320 -0.388 0.000 0.219 24 A C 1.349 178.780 177.584 -0.255 0.000 1.163 24 A CA 2.291 54.056 52.037 -0.453 0.000 0.646 24 A CB -0.406 18.183 19.000 -0.685 0.000 0.806 24 A HN -0.201 7.545 8.150 -0.537 0.081 0.448 25 R N -3.330 117.055 120.500 -0.191 0.000 2.237 25 R HA -0.271 4.009 4.340 -0.100 0.000 0.219 25 R C 1.498 177.747 176.300 -0.085 0.000 1.080 25 R CA 1.972 58.006 56.100 -0.110 0.000 0.995 25 R CB -1.031 29.225 30.300 -0.073 0.000 0.875 25 R HN -0.585 7.541 8.270 -0.201 0.023 0.462 26 Q N -1.401 118.347 119.800 -0.086 0.000 2.112 26 Q HA -0.280 4.032 4.340 -0.046 0.000 0.206 26 Q C 0.590 176.569 176.000 -0.035 0.000 0.987 26 Q CA 2.070 57.844 55.803 -0.049 0.000 0.858 26 Q CB 0.150 28.875 28.738 -0.022 0.000 0.905 26 Q HN -0.615 7.439 8.270 -0.110 0.150 0.420 27 E N -3.003 117.173 120.200 -0.041 0.000 2.561 27 E HA 0.143 4.484 4.350 -0.015 0.000 0.254 27 E C 0.213 176.795 176.600 -0.030 0.000 1.213 27 E CA -1.008 55.377 56.400 -0.025 0.000 0.995 27 E CB 1.301 30.992 29.700 -0.016 0.000 1.233 27 E HN -0.778 7.546 8.360 -0.060 0.000 0.556 28 G N -1.703 107.087 108.800 -0.017 0.000 2.474 28 G HA2 -0.345 3.608 3.960 -0.012 0.000 0.233 28 G HA3 -0.345 3.632 3.960 -0.006 -0.021 0.233 28 G C -1.322 173.565 174.900 -0.021 0.000 1.278 28 G CA -0.020 45.072 45.100 -0.014 0.000 0.861 28 G HN -0.299 8.019 8.290 -0.010 -0.034 0.567 29 R N 0.798 121.291 120.500 -0.012 0.000 1.113 29 R HA -0.233 4.109 4.340 0.003 0.000 0.421 29 R C 0.596 176.884 176.300 -0.019 0.000 1.359 29 R CA 0.652 56.748 56.100 -0.007 0.000 1.299 29 R CB 0.057 30.357 30.300 0.001 0.000 3.643 29 R HN 0.261 8.527 8.270 -0.008 0.000 0.496 30 K N 2.172 122.576 120.400 0.007 0.000 2.098 30 K HA -0.126 4.189 4.320 -0.009 0.000 0.203 30 K C 0.018 176.664 176.600 0.076 0.000 1.051 30 K CA 1.781 58.083 56.287 0.025 0.000 0.957 30 K CB -0.154 32.373 32.500 0.046 0.000 0.738 30 K HN 0.402 8.663 8.250 0.019 0.000 0.447 31 D N -2.021 118.450 120.400 0.119 0.000 2.323 31 D HA -0.016 4.951 4.640 0.546 0.000 0.209 31 D C -0.034 176.346 176.300 0.132 0.000 0.973 31 D CA 1.100 55.258 54.000 0.264 0.000 0.874 31 D CB 0.258 41.182 40.800 0.207 0.000 0.930 31 D HN -0.215 8.206 8.370 0.084 0.000 0.521 32 S N -1.077 114.612 115.700 -0.019 0.000 2.554 32 S HA -0.101 4.365 4.470 -0.007 0.000 0.278 32 S C -0.408 174.046 174.600 -0.244 0.000 1.242 32 S CA -0.353 57.803 58.200 -0.074 0.000 1.051 32 S CB 1.050 64.236 63.200 -0.024 0.000 0.986 32 S HN -0.703 7.558 8.310 -0.011 0.042 0.502 33 L N 4.823 125.889 121.223 -0.262 0.000 2.325 33 L HA 0.254 4.398 4.340 -0.327 0.000 0.279 33 L C -1.011 175.808 176.870 -0.084 0.000 1.054 33 L CA -0.725 53.958 54.840 -0.263 0.000 0.804 33 L CB 1.806 43.622 42.059 -0.405 0.000 1.200 33 L HN 0.629 8.739 8.230 -0.201 0.000 0.436 34 S N 0.750 116.461 115.700 0.018 0.000 2.585 34 S HA -0.105 4.506 4.470 0.048 -0.112 0.273 34 S C 0.949 175.697 174.600 0.246 0.000 1.339 34 S CA -0.097 58.161 58.200 0.096 0.000 1.028 34 S CB 1.123 64.378 63.200 0.090 0.000 0.906 34 S HN 0.471 8.784 8.310 0.006 0.000 0.528 35 V N 4.064 124.117 119.914 0.232 0.000 2.871 35 V HA -0.102 4.349 4.120 0.552 0.000 0.256 35 V C 0.182 176.503 176.094 0.378 0.000 1.082 35 V CA 1.445 63.976 62.300 0.386 0.000 1.105 35 V CB -0.072 31.884 31.823 0.221 0.000 0.713 35 V HN 0.687 8.965 8.190 0.146 0.000 0.473 36 N N -1.572 117.248 118.700 0.201 0.000 2.415 36 N HA -0.092 4.666 4.740 0.029 0.000 0.174 36 N C 1.027 176.574 175.510 0.062 0.000 1.048 36 N CA 1.789 54.888 53.050 0.082 0.000 0.895 36 N CB 0.949 39.470 38.487 0.056 0.000 1.036 36 N HN -0.734 7.753 8.380 0.179 0.000 0.449 37 E N -0.363 119.937 120.200 0.167 0.000 2.170 37 E HA -0.155 4.441 4.350 0.124 -0.172 0.191 37 E C 1.730 178.488 176.600 0.265 0.000 0.981 37 E CA 2.114 58.646 56.400 0.221 0.000 0.830 37 E CB 0.257 30.132 29.700 0.291 0.000 0.775 37 E HN -0.295 8.194 8.360 0.215 0.000 0.470 38 F N -0.793 119.255 119.950 0.163 0.000 2.234 38 F HA -0.281 4.129 4.527 -0.196 0.000 0.299 38 F C 1.056 176.851 175.800 -0.008 0.000 1.087 38 F CA 2.748 60.760 58.000 0.020 0.000 1.340 38 F CB -0.429 38.649 39.000 0.130 0.000 1.031 38 F HN -0.738 7.883 8.300 0.536 0.000 0.500 39 K N -0.077 119.787 120.400 -0.893 0.000 2.097 39 K HA -0.388 3.404 4.320 -0.881 0.000 0.205 39 K C 1.960 178.365 176.600 -0.326 0.000 1.050 39 K CA 3.344 59.181 56.287 -0.749 0.000 0.938 39 K CB -0.388 31.735 32.500 -0.629 0.000 0.718 39 K HN 0.120 7.899 8.250 -0.760 0.016 0.442 40 E N -1.577 118.504 120.200 -0.199 0.000 2.152 40 E HA -0.282 3.997 4.350 -0.118 0.000 0.192 40 E C 2.002 178.538 176.600 -0.107 0.000 0.983 40 E CA 2.258 58.589 56.400 -0.115 0.000 0.818 40 E CB -0.050 29.615 29.700 -0.058 0.000 0.758 40 E HN -0.704 7.463 8.360 -0.175 0.088 0.467 41 L N -0.939 120.210 121.223 -0.124 0.000 2.056 41 L HA -0.241 4.033 4.340 -0.110 0.000 0.207 41 L C 1.194 177.985 176.870 -0.132 0.000 1.078 41 L CA 2.753 57.497 54.840 -0.161 0.000 0.749 41 L CB 0.401 42.214 42.059 -0.410 0.000 0.901 41 L HN -0.432 7.640 8.230 -0.121 0.085 0.433 42 V N -3.666 116.169 119.914 -0.132 0.000 2.913 42 V HA -0.264 3.817 4.120 -0.064 0.000 0.260 42 V C 0.549 176.585 176.094 -0.096 0.000 1.098 42 V CA 3.706 65.950 62.300 -0.093 0.000 1.121 42 V CB -0.523 31.249 31.823 -0.085 0.000 0.714 42 V HN -0.393 7.697 8.190 -0.166 0.000 0.487 43 T N -3.929 110.559 114.554 -0.109 0.000 3.134 43 T HA 0.139 4.428 4.350 -0.102 0.000 0.260 43 T C -0.610 174.040 174.700 -0.083 0.000 1.027 43 T CA 1.547 63.587 62.100 -0.100 0.000 0.913 43 T CB -0.150 68.655 68.868 -0.104 0.000 1.046 43 T HN -0.664 7.352 8.240 -0.124 0.150 0.553 44 Q N 0.098 119.856 119.800 -0.070 0.000 2.477 44 Q HA 0.122 4.434 4.340 -0.046 0.000 0.197 44 Q C 0.262 176.250 176.000 -0.021 0.000 0.706 44 Q CA 1.122 56.896 55.803 -0.048 0.000 0.900 44 Q CB 1.649 30.357 28.738 -0.050 0.000 1.285 44 Q HN -0.533 7.528 8.270 -0.074 0.165 0.504 45 Q N -0.521 119.266 119.800 -0.022 0.000 2.396 45 Q HA 0.051 4.408 4.340 0.029 0.000 0.209 45 Q C 0.385 176.400 176.000 0.024 0.000 0.906 45 Q CA 1.107 56.915 55.803 0.009 0.000 0.927 45 Q CB 1.526 30.268 28.738 0.007 0.000 1.069 45 Q HN -0.362 7.881 8.270 -0.045 0.000 0.523 46 L N -0.907 120.316 121.223 -0.002 0.000 3.059 46 L HA 0.537 4.906 4.340 0.049 0.000 0.298 46 L C -2.568 174.297 176.870 -0.008 0.000 1.304 46 L CA -2.562 52.286 54.840 0.014 0.000 0.855 46 L CB 1.231 43.289 42.059 -0.001 0.000 1.266 46 L HN -0.337 7.874 8.230 -0.031 0.000 0.572 47 P HA 0.311 4.818 4.420 -0.105 -0.150 0.222 47 P C 0.695 177.902 177.300 -0.155 0.000 1.157 47 P CA 1.331 64.355 63.100 -0.128 0.000 0.816 47 P CB 0.380 31.952 31.700 -0.214 0.000 0.813 48 H N -1.717 117.343 119.070 -0.017 0.000 2.395 48 H HA -0.185 4.362 4.556 -0.014 0.000 0.299 48 H C 2.355 177.676 175.328 -0.013 0.000 1.070 48 H CA 3.084 59.125 56.048 -0.013 0.000 1.356 48 H CB -0.660 29.097 29.762 -0.008 0.000 1.401 48 H HN -0.051 8.274 8.280 0.075 0.000 0.524 49 L N -0.209 121.074 121.223 0.100 0.000 1.961 49 L HA -0.154 4.218 4.340 0.053 0.000 0.209 49 L C -0.387 176.492 176.870 0.015 0.000 1.075 49 L CA 2.125 56.995 54.840 0.049 0.000 0.749 49 L CB 0.075 42.158 42.059 0.039 0.000 0.890 49 L HN -0.296 8.000 8.230 0.110 0.000 0.433 50 L N -1.145 120.076 121.223 -0.004 0.000 2.363 50 L HA -0.040 4.287 4.340 -0.021 0.000 0.286 50 L C 0.107 176.957 176.870 -0.033 0.000 1.106 50 L CA -0.394 54.433 54.840 -0.023 0.000 0.859 50 L CB -0.839 41.202 42.059 -0.030 0.000 1.223 50 L HN -0.368 7.860 8.230 -0.002 0.000 0.446 51 K N 1.909 122.292 120.400 -0.028 0.000 2.113 51 K HA -0.311 3.985 4.320 -0.040 0.000 0.208 51 K C 0.606 177.180 176.600 -0.043 0.000 1.047 51 K CA 2.047 58.314 56.287 -0.034 0.000 0.928 51 K CB -0.155 32.331 32.500 -0.024 0.000 0.716 51 K HN -0.044 8.194 8.250 -0.020 0.000 0.446 52 D N 1.640 122.016 120.400 -0.041 0.000 2.619 52 D HA 0.098 4.712 4.640 -0.043 0.000 0.224 52 D C -0.144 176.125 176.300 -0.052 0.000 1.133 52 D CA 0.290 54.264 54.000 -0.043 0.000 1.017 52 D CB -1.282 39.495 40.800 -0.037 0.000 1.077 52 D HN -0.085 8.248 8.370 -0.037 0.015 0.503 53 V N -3.214 116.662 119.914 -0.063 0.000 2.548 53 V HA -0.158 3.915 4.120 -0.078 0.000 0.249 53 V C 1.283 177.329 176.094 -0.081 0.000 1.055 53 V CA 2.127 64.381 62.300 -0.078 0.000 1.065 53 V CB 0.109 31.878 31.823 -0.089 0.000 0.681 53 V HN -0.703 7.406 8.190 -0.063 0.043 0.462 54 G N -1.147 107.612 108.800 -0.068 0.000 2.441 54 G HA2 -0.160 3.756 3.960 -0.073 0.000 0.212 54 G HA3 -0.160 3.767 3.960 -0.055 0.000 0.212 54 G C 0.123 174.991 174.900 -0.054 0.000 1.164 54 G CA 0.390 45.453 45.100 -0.063 0.000 0.811 54 G HN 0.248 8.502 8.290 -0.061 0.000 0.535 55 S N 1.674 117.348 115.700 -0.045 0.000 4.087 55 S HA 0.003 4.454 4.470 -0.032 0.000 0.213 55 S C -0.691 173.890 174.600 -0.032 0.000 1.415 55 S CA -1.270 56.909 58.200 -0.035 0.000 0.893 55 S CB -1.162 62.020 63.200 -0.030 0.000 1.529 55 S HN -0.209 8.073 8.310 -0.045 0.000 0.457 56 L N 3.476 124.679 121.223 -0.033 0.000 2.640 56 L HA 0.149 4.481 4.340 -0.013 0.000 0.230 56 L C 0.361 177.240 176.870 0.016 0.000 1.123 56 L CA -0.633 54.199 54.840 -0.014 0.000 0.900 56 L CB 0.752 42.787 42.059 -0.039 0.000 1.146 56 L HN -0.596 7.560 8.230 -0.041 0.049 0.484 57 D N -0.536 119.866 120.400 0.004 0.000 2.178 57 D HA -0.381 4.280 4.640 0.034 0.000 0.201 57 D C 1.660 177.965 176.300 0.009 0.000 0.980 57 D CA 3.213 57.221 54.000 0.014 0.000 0.842 57 D CB -0.888 39.914 40.800 0.003 0.000 0.948 57 D HN 0.240 8.545 8.370 -0.010 0.059 0.472 58 E N 0.229 120.426 120.200 -0.006 0.000 2.051 58 E HA -0.425 3.915 4.350 -0.017 0.000 0.192 58 E C 1.692 178.276 176.600 -0.026 0.000 0.991 58 E CA 3.230 59.619 56.400 -0.018 0.000 0.799 58 E CB -0.065 29.619 29.700 -0.027 0.000 0.748 58 E HN 0.317 8.649 8.360 -0.009 0.022 0.449 59 K N -1.725 118.661 120.400 -0.023 0.000 2.186 59 K HA -0.147 4.127 4.320 -0.076 0.000 0.202 59 K C 2.276 178.864 176.600 -0.021 0.000 1.052 59 K CA 1.904 58.163 56.287 -0.047 0.000 0.965 59 K CB -0.366 32.097 32.500 -0.061 0.000 0.746 59 K HN -0.669 7.574 8.250 -0.012 0.000 0.457 60 M N 0.543 120.177 119.600 0.057 0.000 2.144 60 M HA -0.444 4.126 4.480 0.150 0.000 0.260 60 M C 1.593 177.917 176.300 0.040 0.000 1.067 60 M CA 4.081 59.452 55.300 0.118 0.000 1.095 60 M CB 0.103 32.815 32.600 0.188 0.000 1.365 60 M HN 0.270 8.598 8.290 0.064 0.000 0.406 61 K N -3.208 117.202 120.400 0.016 0.000 2.076 61 K HA -0.168 4.160 4.320 0.013 0.000 0.204 61 K C 2.139 178.728 176.600 -0.019 0.000 1.051 61 K CA 2.011 58.300 56.287 0.003 0.000 0.949 61 K CB -0.327 32.174 32.500 0.002 0.000 0.726 61 K HN -0.575 7.669 8.250 0.015 0.015 0.443 62 S N -0.351 115.325 115.700 -0.041 0.000 2.402 62 S HA -0.252 4.190 4.470 -0.048 0.000 0.229 62 S C 1.601 176.152 174.600 -0.081 0.000 1.021 62 S CA 2.757 60.918 58.200 -0.065 0.000 0.974 62 S CB 0.064 63.207 63.200 -0.094 0.000 0.800 62 S HN -0.768 7.518 8.310 -0.040 0.000 0.484 63 L N -0.700 120.463 121.223 -0.101 0.000 1.988 63 L HA -0.179 4.186 4.340 -0.147 -0.113 0.207 63 L C 0.848 177.685 176.870 -0.055 0.000 1.071 63 L CA 2.251 57.016 54.840 -0.125 0.000 0.744 63 L CB 0.583 42.514 42.059 -0.212 0.000 0.893 63 L HN -0.286 7.869 8.230 -0.092 0.020 0.433 64 D N -1.761 118.616 120.400 -0.038 0.000 2.508 64 D HA 0.007 4.649 4.640 0.003 0.000 0.224 64 D C -0.248 176.057 176.300 0.008 0.000 1.171 64 D CA 0.541 54.538 54.000 -0.006 0.000 1.006 64 D CB -0.860 39.941 40.800 0.002 0.000 1.073 64 D HN -0.764 7.579 8.370 -0.045 0.000 0.513 65 V N 2.880 122.805 119.914 0.019 0.000 2.719 65 V HA -0.164 3.965 4.120 0.015 0.000 0.252 65 V C 0.496 176.606 176.094 0.028 0.000 1.065 65 V CA 1.697 64.012 62.300 0.024 0.000 1.086 65 V CB 0.526 32.373 31.823 0.040 0.000 0.700 65 V HN -0.414 7.761 8.190 0.027 0.032 0.467 66 N N -3.285 115.434 118.700 0.031 0.000 2.395 66 N HA -0.046 4.711 4.740 0.027 0.000 0.175 66 N C -1.029 174.495 175.510 0.023 0.000 1.029 66 N CA 0.363 53.430 53.050 0.029 0.000 0.897 66 N CB 0.411 38.918 38.487 0.033 0.000 0.991 66 N HN 0.022 8.423 8.380 0.035 0.000 0.441 67 Q N -3.096 116.718 119.800 0.022 0.000 2.420 67 Q HA -0.244 4.109 4.340 0.022 0.000 0.359 67 Q C -1.673 174.340 176.000 0.021 0.000 1.403 67 Q CA 0.885 56.701 55.803 0.021 0.000 0.982 67 Q CB -1.268 27.481 28.738 0.019 0.000 1.137 67 Q HN -0.028 8.256 8.270 0.023 0.000 0.317 68 D N 1.085 121.498 120.400 0.022 0.000 3.206 68 D HA 0.117 4.769 4.640 0.019 0.000 0.267 68 D C -0.066 176.247 176.300 0.022 0.000 1.506 68 D CA 0.661 54.674 54.000 0.021 0.000 1.173 68 D CB 1.815 42.627 40.800 0.021 0.000 1.141 68 D HN 0.219 8.752 8.370 0.023 -0.148 0.350 69 S N -1.402 114.313 115.700 0.024 0.000 4.476 69 S HA 0.102 4.590 4.470 0.030 0.000 0.193 69 S C -1.155 173.465 174.600 0.033 0.000 1.131 69 S CA 0.244 58.460 58.200 0.027 0.000 1.198 69 S CB 1.611 64.824 63.200 0.022 0.000 1.566 69 S HN 0.363 8.687 8.310 0.023 0.000 0.507 70 E N 1.060 121.274 120.200 0.024 0.000 2.303 70 E HA 0.143 4.516 4.350 0.038 0.000 0.254 70 E C -1.520 175.082 176.600 0.004 0.000 0.979 70 E CA -0.933 55.478 56.400 0.019 0.000 0.843 70 E CB 2.256 31.959 29.700 0.005 0.000 1.245 70 E HN -0.257 8.115 8.360 0.019 0.000 0.413 71 L N 1.779 122.988 121.223 -0.025 0.000 2.287 71 L HA 0.213 4.545 4.340 -0.012 0.000 0.280 71 L C -1.378 175.490 176.870 -0.004 0.000 1.055 71 L CA -1.098 53.722 54.840 -0.032 0.000 0.863 71 L CB -0.179 41.818 42.059 -0.103 0.000 1.245 71 L HN 0.383 8.594 8.230 -0.031 0.000 0.432 72 K N 4.514 124.941 120.400 0.045 0.000 2.230 72 K HA -0.142 4.227 4.320 0.081 0.000 0.253 72 K C 0.750 177.457 176.600 0.178 0.000 1.008 72 K CA 0.536 56.882 56.287 0.099 0.000 0.910 72 K CB 1.272 33.832 32.500 0.101 0.000 0.994 72 K HN -0.017 8.258 8.250 0.043 0.000 0.495 73 F N 2.658 122.691 119.950 0.139 0.000 2.269 73 F HA -0.336 4.370 4.527 0.298 0.000 0.301 73 F C 1.592 177.531 175.800 0.233 0.000 1.082 73 F CA 4.192 62.328 58.000 0.227 0.000 1.360 73 F CB 0.348 39.485 39.000 0.227 0.000 1.041 73 F HN 0.693 9.215 8.300 0.370 0.000 0.512 74 N N -2.935 115.938 118.700 0.289 0.000 2.331 74 N HA -0.258 4.585 4.740 0.171 0.000 0.180 74 N C 1.027 176.694 175.510 0.260 0.000 1.019 74 N CA 2.844 56.015 53.050 0.202 0.000 0.881 74 N CB -0.472 38.079 38.487 0.107 0.000 0.972 74 N HN 0.030 8.552 8.380 0.269 0.020 0.435 75 E N -1.873 118.437 120.200 0.183 0.000 2.102 75 E HA -0.076 4.395 4.350 0.150 -0.031 0.190 75 E C 1.338 177.975 176.600 0.061 0.000 0.971 75 E CA 1.921 58.395 56.400 0.124 0.000 0.821 75 E CB 0.609 30.349 29.700 0.067 0.000 0.777 75 E HN -0.645 7.676 8.360 0.163 0.136 0.460 76 Y N 0.301 120.534 120.300 -0.111 0.000 2.497 76 Y HA -0.301 4.079 4.550 -0.283 0.000 0.292 76 Y C 1.470 177.224 175.900 -0.244 0.000 1.137 76 Y CA 2.301 60.252 58.100 -0.248 0.000 1.285 76 Y CB 0.353 38.627 38.460 -0.309 0.000 0.991 76 Y HN 0.471 8.721 8.280 0.147 0.118 0.556 77 W N 0.340 121.460 121.300 -0.299 0.000 2.341 77 W HA -0.408 4.029 4.660 -0.371 0.000 0.283 77 W C 0.780 177.168 176.519 -0.218 0.000 1.215 77 W CA 3.102 60.287 57.345 -0.267 0.000 1.211 77 W CB -0.280 29.125 29.460 -0.092 0.000 1.131 77 W HN -0.391 7.835 8.180 0.158 0.050 0.552 78 R N -3.318 116.871 120.500 -0.518 0.000 2.148 78 R HA -0.325 3.480 4.340 -0.891 0.000 0.227 78 R C 2.478 178.486 176.300 -0.486 0.000 1.103 78 R CA 2.517 58.243 56.100 -0.623 0.000 0.983 78 R CB -0.560 29.483 30.300 -0.429 0.000 0.874 78 R HN -0.725 7.330 8.270 -0.296 0.037 0.451 79 L N -0.436 120.470 121.223 -0.527 0.000 2.354 79 L HA -0.025 4.107 4.340 -0.346 0.000 0.212 79 L C 1.233 177.889 176.870 -0.357 0.000 1.091 79 L CA 1.660 56.211 54.840 -0.481 0.000 0.828 79 L CB 0.393 42.024 42.059 -0.713 0.000 0.973 79 L HN -0.173 7.543 8.230 -0.621 0.141 0.461 80 I N -1.011 119.361 120.570 -0.330 0.000 2.286 80 I HA -0.417 3.730 4.170 -0.037 0.000 0.248 80 I C 2.136 178.216 176.117 -0.060 0.000 1.115 80 I CA 2.289 63.531 61.300 -0.097 0.000 1.392 80 I CB -1.548 36.469 38.000 0.028 0.000 1.065 80 I HN -0.686 7.174 8.210 -0.427 0.094 0.418 81 G N -2.002 106.706 108.800 -0.153 0.000 2.394 81 G HA2 -0.279 3.663 3.960 -0.030 0.000 0.215 81 G HA3 -0.279 3.564 3.960 -0.195 0.000 0.215 81 G C 1.087 175.923 174.900 -0.107 0.000 1.165 81 G CA 1.686 46.715 45.100 -0.119 0.000 0.784 81 G HN -0.402 7.722 8.290 -0.277 0.000 0.535 82 E N 1.582 121.692 120.200 -0.151 0.000 2.268 82 E HA -0.234 4.058 4.350 -0.097 0.000 0.195 82 E C 2.239 178.796 176.600 -0.072 0.000 0.995 82 E CA 1.860 58.192 56.400 -0.114 0.000 0.836 82 E CB -0.566 29.051 29.700 -0.137 0.000 0.763 82 E HN -0.585 7.648 8.360 -0.213 0.000 0.491 83 L N -0.316 120.869 121.223 -0.064 0.000 2.017 83 L HA -0.304 4.023 4.340 -0.021 0.000 0.208 83 L C 0.999 177.869 176.870 -0.000 0.000 1.073 83 L CA 3.369 58.197 54.840 -0.021 0.000 0.745 83 L CB -0.176 41.887 42.059 0.007 0.000 0.894 83 L HN -0.207 7.831 8.230 -0.089 0.139 0.432 84 A N -5.039 117.784 122.820 0.005 0.000 2.178 84 A HA -0.060 4.272 4.320 0.019 0.000 0.211 84 A C 0.459 178.045 177.584 0.002 0.000 1.157 84 A CA 1.619 53.664 52.037 0.015 0.000 0.780 84 A CB -0.079 18.939 19.000 0.031 0.000 0.828 84 A HN -0.658 7.491 8.150 -0.000 0.000 0.476 85 K N -2.395 117.996 120.400 -0.014 0.000 2.166 85 K HA -0.150 4.164 4.320 -0.011 0.000 0.201 85 K C 2.029 178.618 176.600 -0.018 0.000 1.052 85 K CA 2.607 58.883 56.287 -0.019 0.000 0.969 85 K CB 0.376 32.854 32.500 -0.037 0.000 0.761 85 K HN -0.508 7.577 8.250 -0.025 0.150 0.459 86 E N -1.833 118.354 120.200 -0.021 0.000 2.478 86 E HA -0.089 4.251 4.350 -0.017 0.000 0.194 86 E C 1.605 178.202 176.600 -0.004 0.000 1.045 86 E CA 0.756 57.146 56.400 -0.016 0.000 0.868 86 E CB -0.460 29.226 29.700 -0.023 0.000 0.885 86 E HN -0.310 8.034 8.360 -0.026 0.000 0.505 87 I N -1.957 118.614 120.570 0.001 0.000 2.315 87 I HA -0.290 3.888 4.170 0.013 0.000 0.248 87 I C 0.822 176.943 176.117 0.007 0.000 1.117 87 I CA 2.298 63.604 61.300 0.009 0.000 1.404 87 I CB -0.467 37.541 38.000 0.014 0.000 1.071 87 I HN -0.561 7.598 8.210 -0.001 0.051 0.419 88 R N -2.638 117.864 120.500 0.004 0.000 2.221 88 R HA 0.063 4.405 4.340 0.004 0.000 0.195 88 R C -0.397 175.904 176.300 0.000 0.000 0.956 88 R CA 0.626 56.727 56.100 0.003 0.000 1.064 88 R CB 1.045 31.348 30.300 0.004 0.000 1.049 88 R HN -0.255 8.017 8.270 0.002 0.000 0.534 89 K N -0.480 119.919 120.400 -0.003 0.000 2.954 89 K HA 0.437 4.754 4.320 -0.004 0.000 0.171 89 K C 0.145 176.740 176.600 -0.009 0.000 1.079 89 K CA -1.106 55.178 56.287 -0.006 0.000 0.908 89 K CB 0.271 32.767 32.500 -0.007 0.000 1.142 89 K HN -0.779 7.469 8.250 -0.004 0.000 0.613 90 K N 0.144 120.540 120.400 -0.007 0.000 2.116 90 K HA -0.116 4.380 4.320 -0.016 -0.185 0.203 90 K C -0.203 176.390 176.600 -0.012 0.000 1.052 90 K CA 1.729 58.010 56.287 -0.011 0.000 0.952 90 K CB 0.464 32.961 32.500 -0.006 0.000 0.729 90 K HN 0.140 8.388 8.250 -0.003 0.000 0.446 91 K N -0.694 119.702 120.400 -0.008 0.000 2.920 91 K HA 0.218 4.532 4.320 -0.011 0.000 0.175 91 K C -1.448 175.148 176.600 -0.007 0.000 1.099 91 K CA -1.130 55.152 56.287 -0.009 0.000 0.939 91 K CB 0.436 32.932 32.500 -0.007 0.000 1.148 91 K HN -0.083 8.163 8.250 -0.006 0.000 0.613 92 D N 1.780 122.175 120.400 -0.008 0.000 2.600 92 D HA -0.092 4.545 4.640 -0.005 0.000 0.226 92 D C -0.877 175.419 176.300 -0.007 0.000 1.119 92 D CA 1.075 55.071 54.000 -0.007 0.000 1.051 92 D CB -1.604 39.191 40.800 -0.007 0.000 1.106 92 D HN 0.343 8.707 8.370 -0.010 0.000 0.491 93 L N 1.646 122.866 121.223 -0.006 0.000 1.537 93 L HA 0.063 4.400 4.340 -0.005 0.000 0.162 93 L C -0.479 176.388 176.870 -0.005 0.000 1.295 93 L CA 1.985 56.822 54.840 -0.005 0.000 1.245 93 L CB 0.721 42.776 42.059 -0.007 0.000 2.567 93 L HN -0.124 8.056 8.230 -0.005 0.047 0.494 94 K N -0.975 119.422 120.400 -0.005 0.000 2.078 94 K HA 0.075 4.393 4.320 -0.004 0.000 0.203 94 K C 0.577 177.175 176.600 -0.002 0.000 1.043 94 K CA 1.012 57.297 56.287 -0.004 0.000 0.960 94 K CB 1.561 34.058 32.500 -0.004 0.000 0.761 94 K HN -0.178 8.069 8.250 -0.005 0.000 0.448 95 I N -1.287 119.282 120.570 -0.002 0.000 2.378 95 I HA 0.335 4.505 4.170 -0.000 0.000 0.291 95 I C -1.345 174.772 176.117 -0.001 0.000 0.992 95 I CA -0.758 60.542 61.300 -0.001 0.000 1.154 95 I CB 0.934 38.935 38.000 0.001 0.000 1.315 95 I HN -0.713 7.495 8.210 -0.003 0.000 0.448 96 R N 3.296 123.796 120.500 -0.001 0.000 2.635 96 R HA 0.251 4.591 4.340 -0.001 0.000 0.393 96 R C -1.072 175.228 176.300 -0.000 0.000 1.070 96 R CA -0.193 55.907 56.100 -0.001 0.000 1.118 96 R CB 0.058 30.358 30.300 -0.001 0.000 1.341 96 R HN 0.428 8.698 8.270 -0.000 0.000 0.628 97 K N -0.499 119.902 120.400 0.000 0.000 3.200 97 K HA 0.184 4.504 4.320 0.000 0.000 0.179 97 K C -0.595 176.005 176.600 0.000 0.000 1.153 97 K CA -0.301 55.986 56.287 0.000 0.000 0.836 97 K CB 0.178 32.678 32.500 0.000 0.000 1.051 97 K HN -0.293 7.957 8.250 0.001 0.000 0.594 98 K N 0.000 120.400 120.400 0.001 0.000 2.780 98 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 98 K CA 0.000 56.287 56.287 0.000 0.000 0.838 98 K CB 0.000 32.501 32.500 0.002 0.000 1.064 98 K HN 0.000 8.251 8.250 0.001 0.000 0.543