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 1k0t_1_A DATA FIRST_RESID 1 DATA SEQUENCE SHSVKIYDTC IGCTQCVRAC PLDVLEMVPW DGCKAGQIAS SPRTEDCVGC DATA SEQUENCE KRCETACPTD FLSIRVYLGA ETTRSMGLAY 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 S HA 0.000 4.401 4.470 -0.116 0.000 0.327 1 S C 0.000 174.674 174.600 0.124 0.000 1.055 1 S CA 0.000 58.216 58.200 0.027 0.000 1.107 1 S CB 0.000 63.200 63.200 0.001 0.000 0.593 2 H N 3.387 122.487 119.070 0.050 0.000 2.894 2 H HA 0.303 4.893 4.556 0.056 0.000 0.367 2 H C -1.543 173.846 175.328 0.102 0.000 1.144 2 H CA -1.424 54.663 56.048 0.064 0.000 1.180 2 H CB 2.389 32.182 29.762 0.052 0.000 1.758 2 H HN -0.187 7.750 8.280 -0.571 0.000 0.541 3 S N 1.581 117.405 115.700 0.207 0.000 3.650 3 S HA -0.323 4.366 4.470 0.267 -0.059 0.800 3 S C -1.600 173.060 174.600 0.100 0.000 1.435 3 S CA 0.760 59.092 58.200 0.220 0.000 1.244 3 S CB 0.708 64.102 63.200 0.323 0.000 0.437 3 S HN 0.441 8.959 8.310 0.223 -0.075 0.571 4 V N 0.533 120.466 119.914 0.031 0.000 5.014 4 V HA 0.036 4.148 4.120 -0.013 0.000 0.822 4 V C -1.617 174.300 176.094 -0.295 0.000 2.349 4 V CA -0.889 61.361 62.300 -0.083 0.000 3.839 4 V CB -0.029 31.746 31.823 -0.081 0.000 0.868 4 V HN 0.288 8.490 8.190 0.019 0.000 0.659 5 K N 0.324 120.443 120.400 -0.469 0.000 2.213 5 K HA -0.114 3.892 4.320 -0.523 0.000 0.243 5 K C -0.232 175.788 176.600 -0.966 0.000 1.085 5 K CA 0.679 56.512 56.287 -0.758 0.000 0.818 5 K CB 0.881 32.956 32.500 -0.708 0.000 1.106 5 K HN -0.980 7.130 8.250 -0.234 0.000 0.520 6 I N -0.293 119.829 120.570 -0.746 0.000 2.329 6 I HA -0.085 3.859 4.170 -0.378 0.000 0.295 6 I C -0.707 175.174 176.117 -0.394 0.000 1.109 6 I CA 0.963 61.989 61.300 -0.455 0.000 1.297 6 I CB -0.921 36.946 38.000 -0.221 0.000 1.433 6 I HN 0.108 7.978 8.210 -0.567 0.000 0.509 7 Y N 7.059 127.271 120.300 -0.146 0.000 2.536 7 Y HA 0.152 4.597 4.550 -0.175 0.000 0.347 7 Y C -0.421 175.233 175.900 -0.410 0.000 1.000 7 Y CA -2.685 55.288 58.100 -0.211 0.000 1.051 7 Y CB 3.156 41.525 38.460 -0.152 0.000 1.259 7 Y HN -0.274 7.855 8.280 -0.252 0.000 0.468 8 D N 0.259 120.380 120.400 -0.465 0.000 2.870 8 D HA -0.073 3.900 4.640 -1.112 0.000 0.241 8 D C -0.774 174.935 176.300 -0.985 0.000 1.234 8 D CA -0.006 53.287 54.000 -1.179 0.000 0.844 8 D CB -1.942 37.368 40.800 -2.482 0.000 1.051 8 D HN 0.251 8.419 8.370 -0.336 0.000 0.469 9 T N 1.821 116.011 114.554 -0.607 0.000 3.005 9 T HA -0.009 3.713 4.350 -1.046 0.000 0.323 9 T C -1.559 172.918 174.700 -0.372 0.000 1.131 9 T CA 0.305 62.040 62.100 -0.607 0.000 0.977 9 T CB -0.320 68.378 68.868 -0.284 0.000 1.055 9 T HN -0.565 7.349 8.240 -0.372 0.103 0.562 10 C N 6.914 125.987 119.300 -0.380 0.000 3.082 10 C HA 0.391 4.772 4.460 -0.132 0.000 0.324 10 C C -1.595 173.331 174.990 -0.106 0.000 1.210 10 C CA -1.429 57.473 59.018 -0.193 0.000 1.366 10 C CB 1.938 29.565 27.740 -0.189 0.000 1.756 10 C HN -0.202 7.734 8.230 -0.489 0.000 0.485 11 I N 0.254 120.805 120.570 -0.033 0.000 4.193 11 I HA 0.326 4.510 4.170 0.022 0.000 0.287 11 I C -0.548 175.580 176.117 0.017 0.000 1.175 11 I CA -0.509 60.799 61.300 0.013 0.000 1.320 11 I CB 1.598 39.625 38.000 0.044 0.000 1.523 11 I HN 0.264 8.456 8.210 -0.029 0.000 0.450 12 G N 1.089 109.894 108.800 0.008 0.000 2.419 12 G HA2 -0.069 3.893 3.960 0.004 0.000 0.228 12 G HA3 -0.069 3.900 3.960 0.015 0.000 0.228 12 G C 0.162 175.067 174.900 0.008 0.000 1.177 12 G CA -0.359 44.746 45.100 0.009 0.000 0.876 12 G HN -0.265 8.026 8.290 0.001 0.000 0.493 13 C N -2.926 116.377 119.300 0.004 0.000 2.611 13 C HA 0.292 4.756 4.460 0.008 0.000 0.282 13 C C 1.033 176.023 174.990 -0.000 0.000 1.321 13 C CA -0.833 58.188 59.018 0.005 0.000 1.747 13 C CB 0.442 28.187 27.740 0.007 0.000 2.124 13 C HN 0.231 8.460 8.230 -0.001 0.000 0.531 14 T N -1.476 113.075 114.554 -0.006 0.000 10.068 14 T HA -0.434 3.909 4.350 -0.011 0.000 0.348 14 T C -0.947 173.746 174.700 -0.012 0.000 1.887 14 T CA 2.298 64.393 62.100 -0.008 0.000 3.059 14 T CB -0.946 67.919 68.868 -0.004 0.000 2.181 14 T HN 0.170 8.405 8.240 -0.008 0.000 0.815 15 Q N 0.536 120.330 119.800 -0.009 0.000 2.369 15 Q HA -0.153 4.181 4.340 -0.010 0.000 0.295 15 Q C 0.935 176.924 176.000 -0.018 0.000 1.075 15 Q CA 1.552 57.348 55.803 -0.011 0.000 0.941 15 Q CB 0.454 29.189 28.738 -0.006 0.000 1.260 15 Q HN -0.367 7.788 8.270 -0.006 0.111 0.417 16 C N -0.164 119.124 119.300 -0.020 0.000 5.890 16 C HA -0.261 4.182 4.460 -0.027 0.000 0.325 16 C C -0.568 174.402 174.990 -0.032 0.000 2.410 16 C CA 0.884 59.885 59.018 -0.028 0.000 2.174 16 C CB -2.271 25.449 27.740 -0.033 0.000 3.214 16 C HN 0.682 8.902 8.230 -0.017 0.000 0.279 17 V N 0.850 120.746 119.914 -0.030 0.000 3.490 17 V HA -0.043 4.056 4.120 -0.035 0.000 0.315 17 V C 0.642 176.723 176.094 -0.022 0.000 1.284 17 V CA 1.532 63.815 62.300 -0.029 0.000 1.233 17 V CB -0.522 31.284 31.823 -0.029 0.000 1.101 17 V HN -0.188 7.882 8.190 -0.027 0.105 0.425 18 R N -0.936 119.552 120.500 -0.020 0.000 2.756 18 R HA 0.033 4.364 4.340 -0.015 0.000 0.170 18 R C -0.601 175.690 176.300 -0.016 0.000 0.800 18 R CA 0.630 56.721 56.100 -0.016 0.000 1.052 18 R CB 0.856 31.148 30.300 -0.012 0.000 1.437 18 R HN -0.265 7.883 8.270 -0.022 0.109 0.607 19 A N 1.121 123.931 122.820 -0.017 0.000 2.906 19 A HA 0.058 4.370 4.320 -0.014 0.000 0.289 19 A C -1.430 176.141 177.584 -0.022 0.000 1.675 19 A CA 0.061 52.088 52.037 -0.017 0.000 1.372 19 A CB -1.464 17.527 19.000 -0.015 0.000 1.091 19 A HN -0.161 7.978 8.150 -0.017 0.000 0.579 20 C N 2.457 121.744 119.300 -0.022 0.000 3.087 20 C HA 0.306 4.750 4.460 -0.027 0.000 0.386 20 C C -2.151 172.826 174.990 -0.022 0.000 1.013 20 C CA -1.509 57.493 59.018 -0.026 0.000 1.287 20 C CB 2.087 29.807 27.740 -0.033 0.000 1.615 20 C HN -0.113 8.092 8.230 -0.018 0.014 0.536 21 P HA 0.108 4.519 4.420 -0.014 0.000 0.241 21 P C -0.864 176.427 177.300 -0.017 0.000 1.191 21 P CA 1.361 64.451 63.100 -0.016 0.000 0.771 21 P CB 0.192 31.884 31.700 -0.013 0.000 0.929 22 L N -3.807 117.403 121.223 -0.021 0.000 2.416 22 L HA 0.004 4.334 4.340 -0.017 0.000 0.216 22 L C -1.078 175.779 176.870 -0.022 0.000 1.098 22 L CA -0.087 54.740 54.840 -0.022 0.000 0.840 22 L CB 0.824 42.866 42.059 -0.028 0.000 0.981 22 L HN -0.575 7.584 8.230 -0.025 0.056 0.462 23 D N -3.663 116.722 120.400 -0.025 0.000 3.293 23 D HA -0.308 4.316 4.640 -0.026 0.000 0.252 23 D C -0.926 175.355 176.300 -0.033 0.000 1.073 23 D CA 0.916 54.901 54.000 -0.026 0.000 0.957 23 D CB -1.998 38.791 40.800 -0.019 0.000 0.987 23 D HN -0.628 7.602 8.370 -0.026 0.124 0.422 24 V N -3.297 116.591 119.914 -0.043 0.000 2.602 24 V HA 0.037 4.127 4.120 -0.051 0.000 0.235 24 V C 0.219 176.276 176.094 -0.061 0.000 1.087 24 V CA 0.261 62.527 62.300 -0.056 0.000 1.117 24 V CB 1.628 33.407 31.823 -0.072 0.000 0.820 24 V HN -0.241 7.923 8.190 -0.044 0.000 0.490 25 L N 0.190 121.374 121.223 -0.064 0.000 2.699 25 L HA -0.224 4.132 4.340 -0.083 -0.066 0.283 25 L C -0.362 176.476 176.870 -0.053 0.000 1.166 25 L CA 0.928 55.727 54.840 -0.068 0.000 1.043 25 L CB -2.333 39.686 42.059 -0.066 0.000 1.369 25 L HN -0.218 7.975 8.230 -0.061 0.000 0.462 26 E N 2.831 123.000 120.200 -0.051 0.000 2.518 26 E HA 0.335 4.666 4.350 -0.031 0.000 0.248 26 E C -1.460 175.119 176.600 -0.034 0.000 1.028 26 E CA -2.102 54.276 56.400 -0.036 0.000 0.922 26 E CB 3.129 32.812 29.700 -0.029 0.000 1.299 26 E HN 0.504 8.761 8.360 -0.060 0.067 0.457 27 M N -1.025 118.563 119.600 -0.019 0.000 2.188 27 M HA 0.135 4.718 4.480 -0.014 -0.112 0.357 27 M C -0.632 175.669 176.300 0.001 0.000 1.204 27 M CA 0.326 55.621 55.300 -0.008 0.000 1.095 27 M CB 0.827 33.430 32.600 0.004 0.000 1.604 27 M HN 0.061 8.342 8.290 -0.015 0.000 0.464 28 V N -1.267 118.654 119.914 0.013 0.000 3.155 28 V HA 0.739 4.873 4.120 0.024 0.000 0.313 28 V C -2.829 173.316 176.094 0.084 0.000 1.162 28 V CA -4.254 58.065 62.300 0.031 0.000 1.048 28 V CB 2.966 34.795 31.823 0.009 0.000 1.092 28 V HN 0.659 8.856 8.190 0.013 0.000 0.447 29 P HA 0.073 4.559 4.420 0.109 0.000 0.276 29 P C -1.950 175.500 177.300 0.251 0.000 1.264 29 P CA 0.198 63.373 63.100 0.125 0.000 0.769 29 P CB -0.331 31.417 31.700 0.080 0.000 0.840 30 W N 4.744 126.034 121.300 -0.017 0.000 3.040 30 W HA 0.124 4.774 4.660 -0.017 0.000 0.344 30 W C -2.516 173.992 176.519 -0.017 0.000 1.201 30 W CA -1.561 55.772 57.345 -0.020 0.000 1.119 30 W CB 4.077 33.520 29.460 -0.029 0.000 1.478 30 W HN 0.246 8.462 8.180 0.215 0.093 0.586 31 D N -1.554 118.171 120.400 -1.126 0.000 2.849 31 D HA 0.239 4.637 4.640 -0.403 0.000 0.314 31 D C -1.043 174.721 176.300 -0.895 0.000 1.210 31 D CA -0.339 53.185 54.000 -0.793 0.000 0.756 31 D CB 0.360 40.787 40.800 -0.622 0.000 1.222 31 D HN -0.153 6.541 8.370 -2.793 0.000 0.521 32 G N 0.162 108.624 108.800 -0.562 0.000 2.509 32 G HA2 -0.029 3.867 3.960 -0.107 0.000 0.175 32 G HA3 -0.029 4.093 3.960 0.270 0.000 0.175 32 G C -0.785 174.206 174.900 0.151 0.000 1.539 32 G CA 0.496 45.564 45.100 -0.053 0.000 0.665 32 G HN -0.197 7.928 8.290 -0.275 0.000 1.105 33 C N 0.422 119.879 119.300 0.261 0.000 2.639 33 C HA 0.013 4.562 4.460 0.149 0.000 0.360 33 C C 1.782 176.820 174.990 0.080 0.000 1.351 33 C CA -0.353 58.768 59.018 0.172 0.000 2.408 33 C CB 1.807 29.658 27.740 0.185 0.000 2.517 33 C HN -0.179 8.306 8.230 0.425 0.000 0.696 34 K N 4.499 124.933 120.400 0.058 0.000 2.280 34 K HA -0.244 4.091 4.320 0.025 0.000 0.202 34 K C -0.058 176.558 176.600 0.026 0.000 1.047 34 K CA 2.511 58.818 56.287 0.033 0.000 0.942 34 K CB -0.150 32.366 32.500 0.027 0.000 0.739 34 K HN 0.655 8.941 8.250 0.060 0.000 0.457 35 A N -3.729 119.114 122.820 0.039 0.000 2.594 35 A HA 0.307 4.638 4.320 0.019 0.000 0.287 35 A C -0.014 177.595 177.584 0.041 0.000 1.227 35 A CA -1.006 51.050 52.037 0.032 0.000 0.952 35 A CB -0.535 18.483 19.000 0.030 0.000 1.161 35 A HN -0.331 7.823 8.150 0.056 0.029 0.524 36 G N -1.336 107.490 108.800 0.044 0.000 2.412 36 G HA2 -0.331 3.633 3.960 0.007 0.000 0.297 36 G HA3 -0.331 3.619 3.960 -0.017 -0.000 0.297 36 G C -2.125 172.845 174.900 0.117 0.000 0.965 36 G CA 0.938 46.059 45.100 0.034 0.000 1.134 36 G HN -0.218 7.908 8.290 0.039 0.187 0.511 37 Q N -4.011 115.903 119.800 0.190 0.000 2.280 37 Q HA 0.403 5.100 4.340 0.233 -0.217 0.259 37 Q C -1.806 174.295 176.000 0.168 0.000 0.964 37 Q CA -1.638 54.276 55.803 0.185 0.000 0.844 37 Q CB 2.929 31.721 28.738 0.090 0.000 1.334 37 Q HN -0.397 7.989 8.270 0.193 0.000 0.423 38 I N 2.836 123.486 120.570 0.132 0.000 2.488 38 I HA 0.095 4.207 4.170 -0.098 0.000 0.299 38 I C -1.382 174.678 176.117 -0.095 0.000 0.984 38 I CA -1.950 59.284 61.300 -0.110 0.000 1.250 38 I CB 3.999 41.686 38.000 -0.522 0.000 1.389 38 I HN -0.232 8.105 8.210 0.212 0.000 0.488 39 A N 7.055 129.807 122.820 -0.114 0.000 2.376 39 A HA 0.466 4.964 4.320 -0.063 -0.216 0.298 39 A C -0.817 176.697 177.584 -0.117 0.000 1.271 39 A CA -0.195 51.788 52.037 -0.089 0.000 0.926 39 A CB -0.387 18.570 19.000 -0.070 0.000 1.141 39 A HN 0.402 8.473 8.150 -0.133 0.000 0.539 40 S N 2.867 118.502 115.700 -0.107 0.000 2.811 40 S HA 0.219 4.600 4.470 -0.148 0.000 0.311 40 S C -1.613 172.918 174.600 -0.116 0.000 1.152 40 S CA -1.041 57.079 58.200 -0.133 0.000 0.864 40 S CB 3.969 67.078 63.200 -0.151 0.000 1.226 40 S HN 0.510 8.771 8.310 -0.083 0.000 0.541 41 S N 1.732 117.344 115.700 -0.147 0.000 2.328 41 S HA 0.592 5.174 4.470 -0.098 -0.171 0.204 41 S C -1.538 172.988 174.600 -0.122 0.000 1.475 41 S CA -2.871 55.252 58.200 -0.129 0.000 1.148 41 S CB 0.308 63.417 63.200 -0.151 0.000 1.077 41 S HN 0.430 8.624 8.310 -0.193 0.000 0.479 42 P HA -0.047 4.329 4.420 -0.074 0.000 0.213 42 P C -0.427 176.847 177.300 -0.044 0.000 1.176 42 P CA 0.953 64.015 63.100 -0.062 0.000 0.894 42 P CB 0.428 32.105 31.700 -0.039 0.000 0.771 43 R N -0.418 120.064 120.500 -0.031 0.000 2.870 43 R HA 0.223 4.562 4.340 -0.000 0.000 0.254 43 R C 0.015 176.310 176.300 -0.009 0.000 1.392 43 R CA -0.995 55.099 56.100 -0.010 0.000 1.322 43 R CB -1.758 28.538 30.300 -0.006 0.000 1.205 43 R HN 0.194 8.444 8.270 -0.033 0.000 0.597 44 T N 3.630 118.181 114.554 -0.006 0.000 3.324 44 T HA -0.003 4.318 4.350 -0.048 0.000 0.250 44 T C -0.220 174.514 174.700 0.056 0.000 1.059 44 T CA 0.773 62.858 62.100 -0.025 0.000 0.951 44 T CB 0.039 68.850 68.868 -0.095 0.000 1.030 44 T HN -0.136 8.104 8.240 -0.001 0.000 0.576 45 E N -1.971 118.296 120.200 0.113 0.000 2.171 45 E HA -0.302 4.278 4.350 0.383 0.000 0.197 45 E C -0.493 176.204 176.600 0.162 0.000 0.997 45 E CA 1.647 58.164 56.400 0.196 0.000 0.810 45 E CB -0.071 29.683 29.700 0.090 0.000 0.738 45 E HN -0.170 8.121 8.360 0.068 0.109 0.467 46 D N 0.020 120.453 120.400 0.055 0.000 2.453 46 D HA 0.241 4.906 4.640 0.042 0.000 0.238 46 D C -2.014 174.265 176.300 -0.035 0.000 1.088 46 D CA -0.017 53.994 54.000 0.018 0.000 0.854 46 D CB 0.967 41.772 40.800 0.008 0.000 1.076 46 D HN -0.402 7.965 8.370 0.029 0.020 0.533 47 C N 2.380 121.639 119.300 -0.068 0.000 3.200 47 C HA 0.067 4.482 4.460 -0.075 0.000 0.406 47 C C -2.484 172.416 174.990 -0.150 0.000 0.996 47 C CA 0.060 59.014 59.018 -0.107 0.000 1.312 47 C CB 1.476 29.138 27.740 -0.130 0.000 1.699 47 C HN 0.442 8.639 8.230 -0.055 0.000 0.545 48 V N 8.541 128.396 119.914 -0.098 0.000 3.023 48 V HA 0.191 4.231 4.120 -0.133 0.000 0.384 48 V C -0.160 175.887 176.094 -0.079 0.000 1.289 48 V CA -1.723 60.521 62.300 -0.092 0.000 1.383 48 V CB -0.406 31.389 31.823 -0.047 0.000 1.388 48 V HN 0.529 8.677 8.190 -0.069 0.000 0.551 49 G N 2.368 111.109 108.800 -0.098 0.000 2.372 49 G HA2 -0.381 3.534 3.960 -0.075 0.000 0.290 49 G HA3 -0.381 3.543 3.960 -0.060 0.000 0.290 49 G C 0.018 174.892 174.900 -0.042 0.000 0.965 49 G CA 1.008 46.067 45.100 -0.069 0.000 1.263 49 G HN -0.503 7.632 8.290 -0.133 0.075 0.498 50 C N -0.207 119.067 119.300 -0.043 0.000 2.480 50 C HA 0.031 4.477 4.460 -0.024 0.000 0.358 50 C C 0.715 175.692 174.990 -0.021 0.000 1.309 50 C CA -2.233 56.768 59.018 -0.028 0.000 2.465 50 C CB 2.196 29.919 27.740 -0.028 0.000 2.379 50 C HN 0.137 8.335 8.230 -0.053 0.000 0.642 51 K N 3.240 123.631 120.400 -0.014 0.000 2.290 51 K HA 0.164 4.480 4.320 -0.007 0.000 0.250 51 K C -0.971 175.623 176.600 -0.010 0.000 1.092 51 K CA 0.369 56.651 56.287 -0.009 0.000 1.006 51 K CB -0.798 31.700 32.500 -0.004 0.000 1.549 51 K HN 0.197 8.439 8.250 -0.013 0.000 0.436 52 R N 1.955 122.447 120.500 -0.013 0.000 4.126 52 R HA 0.010 4.344 4.340 -0.010 0.000 0.128 52 R C 0.557 176.848 176.300 -0.015 0.000 0.687 52 R CA 0.465 56.556 56.100 -0.014 0.000 1.049 52 R CB 0.902 31.191 30.300 -0.018 0.000 1.559 52 R HN 0.017 8.278 8.270 -0.016 0.000 0.455 53 C N -0.487 118.801 119.300 -0.021 0.000 2.806 53 C HA -0.098 4.446 4.460 -0.024 -0.098 0.285 53 C C 0.885 175.867 174.990 -0.014 0.000 1.171 53 C CA -0.311 58.693 59.018 -0.023 0.000 1.802 53 C CB -1.003 26.717 27.740 -0.032 0.000 1.897 53 C HN 0.111 8.326 8.230 -0.025 0.000 0.408 54 E N 0.776 120.971 120.200 -0.009 0.000 2.257 54 E HA -0.405 3.948 4.350 0.005 0.000 0.224 54 E C -0.763 175.834 176.600 -0.004 0.000 1.286 54 E CA 1.552 57.952 56.400 0.000 0.000 0.716 54 E CB -1.032 28.673 29.700 0.007 0.000 1.159 54 E HN 0.221 8.574 8.360 -0.011 0.000 0.367 55 T N -3.317 111.229 114.554 -0.013 0.000 4.168 55 T HA 0.001 4.345 4.350 -0.011 0.000 0.322 55 T C -1.733 172.956 174.700 -0.018 0.000 0.896 55 T CA -0.214 61.878 62.100 -0.013 0.000 0.949 55 T CB 0.071 68.933 68.868 -0.009 0.000 1.125 55 T HN -0.146 8.079 8.240 -0.018 0.005 0.504 56 A N 3.007 125.812 122.820 -0.025 0.000 2.618 56 A HA -0.167 4.138 4.320 -0.025 0.000 0.293 56 A C -0.511 177.067 177.584 -0.010 0.000 1.413 56 A CA 0.787 52.811 52.037 -0.022 0.000 1.074 56 A CB -1.251 17.736 19.000 -0.021 0.000 1.087 56 A HN -0.412 7.720 8.150 -0.029 0.000 0.553 57 C N 1.716 121.014 119.300 -0.003 0.000 0.168 57 C HA -0.320 4.149 4.460 0.015 0.000 0.017 57 C C -1.608 173.392 174.990 0.016 0.000 0.171 57 C CA 0.993 60.022 59.018 0.019 0.000 0.499 57 C CB -1.184 26.587 27.740 0.052 0.000 3.212 57 C HN 0.036 8.260 8.230 -0.011 0.000 1.118 58 P HA -0.034 4.390 4.420 0.007 0.000 0.245 58 P C -0.516 176.784 177.300 -0.000 0.000 1.212 58 P CA 0.746 63.856 63.100 0.017 0.000 0.774 58 P CB 0.115 31.829 31.700 0.025 0.000 0.999 59 T N -5.316 109.239 114.554 0.002 0.000 6.424 59 T HA -0.439 3.884 4.350 -0.044 0.000 0.279 59 T C -0.153 174.530 174.700 -0.029 0.000 2.176 59 T CA 1.610 63.689 62.100 -0.035 0.000 3.628 59 T CB -1.736 67.086 68.868 -0.076 0.000 1.165 59 T HN -0.335 7.828 8.240 0.030 0.094 1.080 60 D N -0.311 120.072 120.400 -0.030 0.000 2.254 60 D HA -0.192 4.342 4.640 -0.176 0.000 0.201 60 D C -0.376 175.690 176.300 -0.390 0.000 0.998 60 D CA 2.508 56.395 54.000 -0.189 0.000 0.885 60 D CB 0.003 40.686 40.800 -0.194 0.000 0.915 60 D HN 0.275 8.560 8.370 0.013 0.093 0.460 61 F N -3.226 116.681 119.950 -0.072 0.000 2.053 61 F HA 0.053 4.518 4.527 -0.104 0.000 0.213 61 F C -0.707 174.993 175.800 -0.167 0.000 1.216 61 F CA 0.211 58.143 58.000 -0.113 0.000 1.287 61 F CB 1.132 40.063 39.000 -0.115 0.000 1.781 61 F HN -0.752 7.630 8.300 0.192 0.034 0.297 62 L N -0.805 120.455 121.223 0.061 0.000 3.543 62 L HA -0.263 4.055 4.340 -0.035 0.000 0.591 62 L C -1.303 175.364 176.870 -0.340 0.000 1.028 62 L CA -0.027 54.761 54.840 -0.088 0.000 1.086 62 L CB -0.314 41.776 42.059 0.052 0.000 1.124 62 L HN -0.065 8.273 8.230 0.180 0.000 0.705 63 S N 0.706 115.807 115.700 -0.999 0.000 2.643 63 S HA -0.271 3.984 4.470 -0.359 0.000 0.310 63 S C 0.323 174.814 174.600 -0.183 0.000 1.253 63 S CA 0.596 58.426 58.200 -0.617 0.000 1.047 63 S CB 0.477 63.198 63.200 -0.798 0.000 0.767 63 S HN -0.263 6.874 8.310 -1.956 0.000 0.498 64 I N 6.358 126.889 120.570 -0.065 0.000 2.725 64 I HA -0.232 3.982 4.170 0.072 0.000 0.296 64 I C -0.799 175.357 176.117 0.064 0.000 1.155 64 I CA 1.187 62.504 61.300 0.028 0.000 1.450 64 I CB -0.791 37.218 38.000 0.014 0.000 1.478 64 I HN 0.390 8.551 8.210 -0.081 0.000 0.642 65 R N 6.703 127.282 120.500 0.132 0.000 2.562 65 R HA 0.261 4.641 4.340 0.067 0.000 0.191 65 R C -0.793 175.539 176.300 0.054 0.000 0.835 65 R CA -0.571 55.605 56.100 0.127 0.000 1.036 65 R CB 1.883 32.356 30.300 0.288 0.000 1.437 65 R HN -0.019 8.359 8.270 0.180 0.000 0.654 66 V N -1.862 118.149 119.914 0.161 0.000 3.553 66 V HA -0.344 3.925 4.120 0.248 0.000 0.508 66 V C -1.509 174.597 176.094 0.021 0.000 0.682 66 V CA 1.227 63.605 62.300 0.130 0.000 2.060 66 V CB -0.540 31.306 31.823 0.039 0.000 2.485 66 V HN 0.125 8.467 8.190 0.253 0.000 0.510 67 Y N 3.920 124.269 120.300 0.083 0.000 3.307 67 Y HA -0.050 4.521 4.550 0.035 0.000 0.183 67 Y C -0.881 175.037 175.900 0.029 0.000 0.998 67 Y CA 1.452 59.577 58.100 0.043 0.000 1.715 67 Y CB 1.221 39.696 38.460 0.025 0.000 1.432 67 Y HN -0.055 8.373 8.280 0.247 0.000 0.339 68 L N 0.566 121.932 121.223 0.238 0.000 2.706 68 L HA -0.242 4.157 4.340 0.099 0.000 0.282 68 L C 0.173 177.103 176.870 0.101 0.000 1.219 68 L CA 1.444 56.361 54.840 0.129 0.000 0.935 68 L CB -0.008 42.110 42.059 0.099 0.000 1.204 68 L HN -0.291 8.168 8.230 0.259 -0.074 0.491 69 G N 1.421 110.262 108.800 0.068 0.000 2.424 69 G HA2 -0.405 3.576 3.960 0.035 0.000 0.294 69 G HA3 -0.405 3.577 3.960 0.037 0.000 0.294 69 G C -1.220 173.703 174.900 0.039 0.000 0.939 69 G CA 0.981 46.107 45.100 0.045 0.000 1.143 69 G HN 0.171 8.497 8.290 0.059 0.000 0.507 70 A N -1.091 121.754 122.820 0.042 0.000 2.008 70 A HA -0.005 4.316 4.320 0.001 0.000 0.201 70 A C 0.195 177.774 177.584 -0.008 0.000 1.794 70 A CA 0.833 52.876 52.037 0.010 0.000 0.952 70 A CB 1.023 20.024 19.000 0.002 0.000 1.147 70 A HN -0.008 8.188 8.150 0.062 -0.009 0.589 71 E N -1.413 118.782 120.200 -0.008 0.000 2.094 71 E HA -0.010 4.327 4.350 -0.022 0.000 0.193 71 E C 0.611 177.222 176.600 0.019 0.000 0.950 71 E CA 0.529 56.921 56.400 -0.013 0.000 0.842 71 E CB 1.231 30.903 29.700 -0.047 0.000 0.816 71 E HN -0.159 8.207 8.360 0.010 0.000 0.465 72 T N -2.024 112.559 114.554 0.048 0.000 3.622 72 T HA -0.306 4.078 4.350 0.056 0.000 0.380 72 T C -0.015 174.706 174.700 0.035 0.000 0.764 72 T CA 1.549 63.676 62.100 0.044 0.000 1.908 72 T CB -1.964 66.923 68.868 0.031 0.000 1.771 72 T HN 0.218 8.504 8.240 0.077 0.000 0.706 73 T N -0.648 113.931 114.554 0.041 0.000 3.114 73 T HA -0.005 4.362 4.350 0.029 0.000 0.240 73 T C 0.487 175.216 174.700 0.049 0.000 0.983 73 T CA 0.800 62.921 62.100 0.035 0.000 1.151 73 T CB 0.769 69.651 68.868 0.024 0.000 0.974 73 T HN -0.391 7.886 8.240 0.051 -0.006 0.442 74 R N -0.250 120.290 120.500 0.067 0.000 2.316 74 R HA 0.272 4.656 4.340 0.074 0.000 0.201 74 R C 0.088 176.464 176.300 0.127 0.000 0.888 74 R CA 1.143 57.294 56.100 0.085 0.000 1.041 74 R CB 0.539 30.886 30.300 0.078 0.000 1.115 74 R HN -0.211 8.101 8.270 0.070 0.000 0.559 75 S N -0.519 115.259 115.700 0.130 0.000 2.574 75 S HA 0.055 4.642 4.470 0.196 0.000 0.242 75 S C 1.057 175.677 174.600 0.033 0.000 0.982 75 S CA -1.063 57.217 58.200 0.133 0.000 0.977 75 S CB -0.116 63.205 63.200 0.201 0.000 0.814 75 S HN -0.213 8.168 8.310 0.117 0.000 0.464 76 M N 0.362 119.988 119.600 0.043 0.000 2.308 76 M HA -0.416 4.072 4.480 0.014 0.000 0.257 76 M C 0.527 176.785 176.300 -0.069 0.000 1.070 76 M CA 3.501 58.805 55.300 0.006 0.000 1.080 76 M CB 0.137 32.751 32.600 0.024 0.000 1.274 76 M HN -0.025 8.230 8.290 0.069 0.076 0.434 77 G N -7.522 101.221 108.800 -0.094 0.000 4.187 77 G HA2 -0.070 3.629 3.960 -0.434 0.000 0.174 77 G HA3 -0.070 3.806 3.960 -0.140 0.000 0.174 77 G C -0.965 173.862 174.900 -0.122 0.000 0.947 77 G CA 0.044 45.006 45.100 -0.229 0.000 0.940 77 G HN -0.186 8.104 8.290 0.000 0.000 0.410 78 L N -1.243 120.068 121.223 0.147 0.000 2.600 78 L HA 0.310 4.961 4.340 0.518 0.000 0.213 78 L C 0.444 177.518 176.870 0.340 0.000 1.045 78 L CA 1.486 56.517 54.840 0.318 0.000 0.863 78 L CB 0.051 42.198 42.059 0.147 0.000 1.189 78 L HN -0.583 7.703 8.230 0.093 0.000 0.484 79 A N -0.295 122.649 122.820 0.208 0.000 2.009 79 A HA -0.247 4.131 4.320 0.097 0.000 0.222 79 A C -0.280 177.414 177.584 0.183 0.000 1.175 79 A CA 2.514 54.639 52.037 0.147 0.000 0.651 79 A CB -1.464 17.599 19.000 0.105 0.000 0.815 79 A HN 0.214 8.453 8.150 0.148 0.000 0.459 80 Y N 0.000 120.308 120.300 0.013 0.000 2.660 80 Y HA 0.000 4.601 4.550 0.019 -0.039 0.201 80 Y CA 0.000 58.107 58.100 0.012 0.000 1.940 80 Y CB 0.000 38.464 38.460 0.007 0.000 1.050 80 Y HN 0.000 8.597 8.280 0.569 0.025 0.758