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 1skt_1_A DATA FIRST_RESID 1 DATA SEQUENCE ASMTDQQAEA RAFLSEEMIA EFKAAFDMFD ADGGGDISTK ELGTVMRMLG DATA SEQUENCE QNPTKEELDA IIEEVDEDGS GTIDFEEFLV MMVRQMKEDA 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 A HA 0.000 4.318 4.320 -0.004 0.000 0.244 1 A C 0.000 177.580 177.584 -0.006 0.000 1.274 1 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 1 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 2 S N -0.855 114.840 115.700 -0.009 0.000 2.631 2 S HA 0.061 4.524 4.470 -0.011 0.000 0.217 2 S C 1.125 175.715 174.600 -0.018 0.000 0.958 2 S CA 0.512 58.705 58.200 -0.013 0.000 0.920 2 S CB 0.080 63.272 63.200 -0.014 0.000 0.776 2 S HN 0.213 8.517 8.310 -0.009 0.000 0.517 3 M N 0.813 120.403 119.600 -0.017 0.000 2.349 3 M HA -0.209 4.252 4.480 -0.031 0.000 0.266 3 M C 1.136 177.423 176.300 -0.023 0.000 1.076 3 M CA 2.358 57.645 55.300 -0.023 0.000 1.126 3 M CB 0.156 32.746 32.600 -0.016 0.000 1.392 3 M HN -0.087 8.099 8.290 -0.012 0.097 0.440 4 T N -1.150 113.395 114.554 -0.014 0.000 2.946 4 T HA -0.315 4.028 4.350 -0.011 0.000 0.271 4 T C 1.092 175.782 174.700 -0.016 0.000 1.104 4 T CA 3.556 65.649 62.100 -0.012 0.000 1.114 4 T CB -0.325 68.540 68.868 -0.005 0.000 0.867 4 T HN -0.284 7.929 8.240 -0.011 0.021 0.513 5 D N 0.709 121.096 120.400 -0.020 0.000 2.197 5 D HA 0.061 4.691 4.640 -0.016 0.000 0.212 5 D C 1.641 177.920 176.300 -0.035 0.000 0.963 5 D CA 2.949 56.936 54.000 -0.022 0.000 0.864 5 D CB 0.006 40.794 40.800 -0.020 0.000 1.009 5 D HN -0.754 7.539 8.370 -0.021 0.065 0.479 6 Q N -1.781 117.990 119.800 -0.048 0.000 2.488 6 Q HA -0.122 4.173 4.340 -0.076 0.000 0.211 6 Q C 2.187 178.132 176.000 -0.092 0.000 0.967 6 Q CA 1.331 57.089 55.803 -0.075 0.000 0.926 6 Q CB -0.665 28.023 28.738 -0.083 0.000 0.992 6 Q HN -0.269 7.975 8.270 -0.042 0.000 0.506 7 Q N -1.829 117.930 119.800 -0.067 0.000 2.187 7 Q HA -0.207 4.074 4.340 -0.098 0.000 0.199 7 Q C 0.282 176.245 176.000 -0.062 0.000 0.957 7 Q CA 2.253 58.013 55.803 -0.071 0.000 0.857 7 Q CB 0.256 28.970 28.738 -0.040 0.000 0.929 7 Q HN -0.554 7.615 8.270 -0.049 0.071 0.453 8 A N -2.725 120.072 122.820 -0.038 0.000 1.984 8 A HA 0.023 4.336 4.320 -0.011 0.000 0.214 8 A C 1.513 179.094 177.584 -0.005 0.000 1.173 8 A CA 1.914 53.942 52.037 -0.015 0.000 0.673 8 A CB 0.299 19.296 19.000 -0.004 0.000 0.830 8 A HN -0.693 7.436 8.150 -0.034 0.000 0.453 9 E N -1.822 118.366 120.200 -0.020 0.000 2.481 9 E HA -0.148 4.227 4.350 0.042 0.000 0.195 9 E C 1.536 178.108 176.600 -0.047 0.000 1.047 9 E CA 1.240 57.639 56.400 -0.000 0.000 0.867 9 E CB -0.044 29.648 29.700 -0.013 0.000 0.858 9 E HN -0.381 7.959 8.360 -0.033 0.000 0.513 10 A N -0.688 122.051 122.820 -0.136 0.000 1.970 10 A HA -0.156 3.882 4.320 -0.470 0.000 0.216 10 A C 0.616 177.980 177.584 -0.366 0.000 1.170 10 A CA 2.814 54.644 52.037 -0.344 0.000 0.645 10 A CB -0.194 18.621 19.000 -0.308 0.000 0.816 10 A HN -0.583 7.446 8.150 -0.108 0.056 0.447 11 R N -4.422 116.067 120.500 -0.018 0.000 2.225 11 R HA 0.006 4.619 4.340 0.455 0.000 0.194 11 R C 1.994 178.553 176.300 0.432 0.000 0.957 11 R CA 1.137 57.394 56.100 0.262 0.000 1.042 11 R CB 0.018 30.362 30.300 0.073 0.000 1.004 11 R HN -0.599 7.654 8.270 -0.029 0.000 0.509 12 A N 0.431 123.415 122.820 0.273 0.000 2.067 12 A HA -0.116 4.274 4.320 0.115 0.000 0.219 12 A C 0.296 178.017 177.584 0.229 0.000 1.158 12 A CA 1.907 54.054 52.037 0.184 0.000 0.661 12 A CB -0.617 18.446 19.000 0.105 0.000 0.801 12 A HN -0.647 7.604 8.150 0.169 0.000 0.452 13 F N -3.831 116.112 119.950 -0.011 0.000 2.346 13 F HA -0.230 4.292 4.527 -0.008 0.000 0.301 13 F C -0.689 175.113 175.800 0.003 0.000 1.070 13 F CA 0.951 58.948 58.000 -0.005 0.000 1.407 13 F CB -0.509 38.487 39.000 -0.008 0.000 1.072 13 F HN -0.809 7.886 8.300 0.710 0.031 0.543 14 L N -3.294 117.454 121.223 -0.792 0.000 2.194 14 L HA 0.258 4.233 4.340 -0.608 0.000 0.248 14 L C -1.261 175.426 176.870 -0.306 0.000 1.071 14 L CA -2.467 51.915 54.840 -0.763 0.000 0.901 14 L CB 3.314 44.619 42.059 -1.257 0.000 1.497 14 L HN -0.800 7.219 8.230 -0.252 0.060 0.442 15 S N -0.647 114.909 115.700 -0.240 0.000 2.601 15 S HA 0.009 4.420 4.470 -0.098 0.000 0.271 15 S C 1.062 175.599 174.600 -0.105 0.000 1.305 15 S CA -0.116 58.005 58.200 -0.131 0.000 1.022 15 S CB 1.168 64.298 63.200 -0.116 0.000 0.940 15 S HN 0.112 8.256 8.310 -0.276 0.000 0.525 16 E N 4.011 124.177 120.200 -0.057 0.000 2.219 16 E HA -0.427 3.918 4.350 -0.009 0.000 0.198 16 E C 1.767 178.333 176.600 -0.057 0.000 0.998 16 E CA 3.264 59.646 56.400 -0.031 0.000 0.818 16 E CB 0.010 29.704 29.700 -0.010 0.000 0.741 16 E HN 0.653 8.985 8.360 -0.047 0.000 0.477 17 E N -1.231 118.923 120.200 -0.077 0.000 2.070 17 E HA -0.349 3.962 4.350 -0.065 0.000 0.197 17 E C 2.072 178.582 176.600 -0.150 0.000 1.004 17 E CA 2.708 59.054 56.400 -0.089 0.000 0.805 17 E CB -0.456 29.194 29.700 -0.084 0.000 0.744 17 E HN 0.146 8.422 8.360 -0.075 0.039 0.451 18 M N -0.615 118.855 119.600 -0.216 0.000 2.080 18 M HA -0.345 3.900 4.480 -0.392 0.000 0.260 18 M C 2.314 178.244 176.300 -0.617 0.000 1.068 18 M CA 3.450 58.498 55.300 -0.420 0.000 1.109 18 M CB -0.050 32.321 32.600 -0.382 0.000 1.342 18 M HN -0.727 7.452 8.290 -0.186 0.000 0.405 19 I N -0.394 119.984 120.570 -0.321 0.000 2.181 19 I HA -0.683 3.463 4.170 -0.040 0.000 0.247 19 I C 1.783 177.923 176.117 0.037 0.000 1.081 19 I CA 3.831 65.085 61.300 -0.076 0.000 1.340 19 I CB -0.595 37.460 38.000 0.092 0.000 1.036 19 I HN -0.713 7.380 8.210 -0.195 0.000 0.417 20 A N -2.804 119.999 122.820 -0.027 0.000 2.019 20 A HA -0.345 4.006 4.320 0.051 0.000 0.219 20 A C 1.613 179.196 177.584 -0.001 0.000 1.164 20 A CA 2.932 54.973 52.037 0.008 0.000 0.644 20 A CB -1.004 17.982 19.000 -0.023 0.000 0.805 20 A HN -0.494 7.611 8.150 -0.068 0.004 0.449 21 E N -0.576 119.547 120.200 -0.128 0.000 2.072 21 E HA -0.233 4.129 4.350 0.020 0.000 0.190 21 E C 2.283 179.019 176.600 0.228 0.000 0.982 21 E CA 2.752 59.121 56.400 -0.052 0.000 0.803 21 E CB -0.054 29.505 29.700 -0.234 0.000 0.755 21 E HN 0.205 8.220 8.360 -0.272 0.182 0.453 22 F N -2.632 117.502 119.950 0.308 0.000 2.604 22 F HA -0.112 4.660 4.527 0.409 0.000 0.298 22 F C 2.063 178.160 175.800 0.496 0.000 1.131 22 F CA -0.194 58.083 58.000 0.460 0.000 1.457 22 F CB -1.336 37.984 39.000 0.533 0.000 1.095 22 F HN -0.505 7.527 8.300 -0.307 0.084 0.574 23 K N 2.251 122.909 120.400 0.430 0.000 1.965 23 K HA -0.348 3.815 4.320 -0.262 0.000 0.214 23 K C 1.608 178.275 176.600 0.111 0.000 1.046 23 K CA 3.256 59.577 56.287 0.058 0.000 0.944 23 K CB -0.600 31.874 32.500 -0.044 0.000 0.726 23 K HN -0.457 7.828 8.250 0.352 0.175 0.441 24 A N -2.630 120.244 122.820 0.090 0.000 2.024 24 A HA -0.196 4.124 4.320 0.000 0.000 0.220 24 A C 0.939 178.561 177.584 0.063 0.000 1.164 24 A CA 2.591 54.656 52.037 0.046 0.000 0.643 24 A CB -0.731 18.292 19.000 0.038 0.000 0.806 24 A HN -0.415 7.787 8.150 0.086 0.000 0.451 25 A N -3.456 119.475 122.820 0.185 0.000 1.878 25 A HA -0.209 4.161 4.320 0.083 0.000 0.213 25 A C 2.029 179.748 177.584 0.225 0.000 1.192 25 A CA 2.022 54.179 52.037 0.200 0.000 0.619 25 A CB 0.263 19.473 19.000 0.351 0.000 0.837 25 A HN -0.796 7.484 8.150 0.261 0.026 0.446 26 F N 0.723 120.805 119.950 0.221 0.000 2.186 26 F HA -0.330 4.341 4.527 0.240 0.000 0.299 26 F C 1.497 177.331 175.800 0.057 0.000 1.090 26 F CA 3.503 61.622 58.000 0.198 0.000 1.307 26 F CB 0.459 39.672 39.000 0.356 0.000 1.019 26 F HN 0.588 9.096 8.300 0.588 0.145 0.489 27 D N -1.254 119.230 120.400 0.140 0.000 2.378 27 D HA -0.200 4.448 4.640 0.012 0.000 0.222 27 D C 2.046 178.170 176.300 -0.294 0.000 0.980 27 D CA 3.175 57.152 54.000 -0.039 0.000 0.907 27 D CB -0.186 40.606 40.800 -0.012 0.000 0.899 27 D HN 0.595 8.993 8.370 0.229 0.109 0.527 28 M N -1.641 117.624 119.600 -0.559 0.000 2.435 28 M HA -0.270 3.852 4.480 -0.598 0.000 0.262 28 M C 0.454 176.015 176.300 -1.232 0.000 1.065 28 M CA 2.968 57.659 55.300 -1.015 0.000 1.076 28 M CB 0.299 31.994 32.600 -1.508 0.000 1.403 28 M HN -0.687 7.148 8.290 -0.417 0.205 0.454 29 F N -7.559 112.260 119.950 -0.218 0.000 2.791 29 F HA 0.228 4.668 4.527 -0.146 0.000 0.316 29 F C -1.145 174.528 175.800 -0.211 0.000 1.134 29 F CA -1.713 56.160 58.000 -0.213 0.000 1.222 29 F CB -0.172 38.662 39.000 -0.275 0.000 1.034 29 F HN -0.795 7.081 8.300 -0.620 0.052 0.516 30 D N 0.509 120.850 120.400 -0.098 0.000 2.587 30 D HA 0.094 4.718 4.640 -0.027 0.000 0.233 30 D C 0.835 177.118 176.300 -0.030 0.000 1.213 30 D CA -0.495 53.479 54.000 -0.043 0.000 0.827 30 D CB -0.097 40.697 40.800 -0.010 0.000 1.006 30 D HN -0.410 7.678 8.370 -0.178 0.176 0.490 31 A N -0.636 122.163 122.820 -0.035 0.000 2.070 31 A HA -0.193 4.106 4.320 -0.036 0.000 0.220 31 A C 0.332 177.909 177.584 -0.011 0.000 1.159 31 A CA 2.537 54.558 52.037 -0.028 0.000 0.656 31 A CB -0.233 18.751 19.000 -0.027 0.000 0.800 31 A HN 0.295 8.334 8.150 -0.035 0.090 0.453 32 D N -3.097 117.302 120.400 -0.003 0.000 2.520 32 D HA 0.109 4.751 4.640 0.003 0.000 0.223 32 D C 0.469 176.778 176.300 0.014 0.000 1.186 32 D CA 0.437 54.440 54.000 0.004 0.000 0.821 32 D CB 0.484 41.286 40.800 0.004 0.000 1.072 32 D HN -0.117 8.215 8.370 -0.003 0.036 0.518 33 G N -1.167 107.645 108.800 0.020 0.000 2.727 33 G HA2 0.153 4.148 3.960 0.042 0.000 0.203 33 G HA3 0.153 4.526 3.960 0.054 -0.380 0.203 33 G C 0.910 175.844 174.900 0.057 0.000 1.117 33 G CA -0.382 44.745 45.100 0.044 0.000 0.817 33 G HN -0.271 7.897 8.290 0.012 0.129 0.553 34 G N 2.350 111.180 108.800 0.049 0.000 3.078 34 G HA2 -0.305 3.669 3.960 0.023 0.000 0.227 34 G HA3 -0.305 3.675 3.960 0.034 0.000 0.227 34 G C 0.326 175.280 174.900 0.089 0.000 1.306 34 G CA 1.324 46.451 45.100 0.045 0.000 0.841 34 G HN -0.133 8.047 8.290 0.033 0.130 0.530 35 G N 0.636 109.514 108.800 0.130 0.000 3.596 35 G HA2 0.206 4.282 3.960 0.148 0.000 0.274 35 G HA3 0.206 4.234 3.960 0.113 0.000 0.274 35 G C -3.041 172.064 174.900 0.342 0.000 1.007 35 G CA -0.376 44.830 45.100 0.177 0.000 0.825 35 G HN -0.040 8.221 8.290 0.112 0.096 0.508 36 D N -3.396 117.215 120.400 0.352 0.000 2.804 36 D HA 0.354 5.510 4.640 0.689 -0.102 0.209 36 D C -1.494 174.888 176.300 0.136 0.000 1.314 36 D CA -1.158 53.063 54.000 0.370 0.000 0.894 36 D CB 2.355 43.288 40.800 0.222 0.000 1.615 36 D HN -0.837 7.624 8.370 0.240 0.053 0.571 37 I N -4.054 116.489 120.570 -0.045 0.000 2.797 37 I HA 0.520 4.772 4.170 -0.083 -0.131 0.310 37 I C -0.607 175.455 176.117 -0.092 0.000 0.990 37 I CA -2.136 59.069 61.300 -0.158 0.000 1.228 37 I CB 1.709 39.466 38.000 -0.405 0.000 1.406 37 I HN -0.376 7.804 8.210 -0.050 0.000 0.534 38 S N 1.452 117.106 115.700 -0.077 0.000 2.546 38 S HA -0.145 4.310 4.470 -0.025 0.000 0.290 38 S C 1.862 176.415 174.600 -0.078 0.000 1.290 38 S CA 2.380 60.546 58.200 -0.056 0.000 1.069 38 S CB 0.737 63.906 63.200 -0.052 0.000 0.846 38 S HN 0.585 8.854 8.310 -0.067 0.000 0.495 39 T N 6.980 121.512 114.554 -0.037 0.000 2.802 39 T HA -0.391 3.951 4.350 -0.013 0.000 0.269 39 T C 1.872 176.537 174.700 -0.059 0.000 1.062 39 T CA 3.447 65.531 62.100 -0.028 0.000 1.133 39 T CB -0.103 68.764 68.868 -0.001 0.000 0.852 39 T HN 0.338 8.568 8.240 -0.016 0.000 0.485 40 K N 2.118 122.477 120.400 -0.069 0.000 2.148 40 K HA -0.242 4.040 4.320 -0.063 0.000 0.204 40 K C 1.550 178.066 176.600 -0.139 0.000 1.050 40 K CA 2.487 58.726 56.287 -0.081 0.000 0.942 40 K CB -0.330 32.132 32.500 -0.063 0.000 0.724 40 K HN 0.091 8.272 8.250 -0.057 0.034 0.446 41 E N -1.983 118.096 120.200 -0.201 0.000 2.437 41 E HA 0.004 4.141 4.350 -0.356 0.000 0.189 41 E C 0.237 176.547 176.600 -0.483 0.000 1.054 41 E CA -0.544 55.628 56.400 -0.381 0.000 0.874 41 E CB -0.486 28.968 29.700 -0.411 0.000 1.011 41 E HN -0.093 8.033 8.360 -0.169 0.133 0.474 42 L N -1.120 119.939 121.223 -0.273 0.000 2.376 42 L HA -0.084 4.072 4.340 -0.306 0.000 0.219 42 L C 0.772 177.592 176.870 -0.084 0.000 1.133 42 L CA 2.038 56.772 54.840 -0.175 0.000 0.816 42 L CB -0.067 41.987 42.059 -0.008 0.000 0.933 42 L HN -0.555 7.348 8.230 -0.187 0.215 0.449 43 G N -2.894 105.828 108.800 -0.131 0.000 2.453 43 G HA2 -0.131 3.819 3.960 -0.016 0.000 0.215 43 G HA3 -0.131 3.783 3.960 -0.076 0.000 0.215 43 G C 0.699 175.528 174.900 -0.119 0.000 1.147 43 G CA 1.947 47.000 45.100 -0.078 0.000 0.802 43 G HN -0.535 7.609 8.290 -0.169 0.044 0.535 44 T N 3.645 118.044 114.554 -0.259 0.000 2.857 44 T HA -0.190 4.088 4.350 -0.119 0.000 0.266 44 T C 1.609 176.175 174.700 -0.223 0.000 1.048 44 T CA 3.867 65.810 62.100 -0.262 0.000 1.139 44 T CB -0.409 68.198 68.868 -0.434 0.000 0.874 44 T HN -0.578 7.457 8.240 -0.342 0.000 0.455 45 V N 2.652 122.298 119.914 -0.445 0.000 2.287 45 V HA -0.281 4.040 4.120 0.335 0.000 0.248 45 V C 0.447 176.666 176.094 0.208 0.000 1.053 45 V CA 3.803 66.078 62.300 -0.043 0.000 1.027 45 V CB -0.210 31.409 31.823 -0.339 0.000 0.646 45 V HN -0.668 7.101 8.190 -0.701 0.000 0.447 46 M N -5.126 114.621 119.600 0.245 0.000 2.447 46 M HA -0.035 4.592 4.480 0.225 -0.012 0.264 46 M C 1.508 177.855 176.300 0.078 0.000 1.095 46 M CA 2.457 57.883 55.300 0.210 0.000 1.125 46 M CB -0.135 32.568 32.600 0.171 0.000 1.389 46 M HN -0.827 7.568 8.290 0.175 0.000 0.459 47 R N 0.494 121.026 120.500 0.054 0.000 2.062 47 R HA -0.139 4.270 4.340 0.026 -0.053 0.226 47 R C 2.445 178.782 176.300 0.062 0.000 1.125 47 R CA 2.768 58.889 56.100 0.035 0.000 0.966 47 R CB 0.215 30.520 30.300 0.007 0.000 0.861 47 R HN -0.378 7.794 8.270 0.038 0.120 0.433 48 M N -0.211 119.444 119.600 0.091 0.000 2.632 48 M HA -0.161 4.376 4.480 0.096 0.000 0.256 48 M C 1.195 177.577 176.300 0.137 0.000 1.080 48 M CA 1.900 57.273 55.300 0.122 0.000 1.084 48 M CB -0.496 32.215 32.600 0.184 0.000 1.439 48 M HN 0.363 8.580 8.290 0.084 0.123 0.509 49 L N -3.604 117.702 121.223 0.138 0.000 2.418 49 L HA -0.007 4.450 4.340 0.195 0.000 0.218 49 L C 0.388 177.333 176.870 0.125 0.000 1.125 49 L CA 0.577 55.509 54.840 0.154 0.000 0.835 49 L CB 0.488 42.616 42.059 0.114 0.000 0.953 49 L HN -0.382 7.734 8.230 0.123 0.188 0.454 50 G N -3.466 105.387 108.800 0.088 0.000 2.200 50 G HA2 -0.167 3.834 3.960 0.068 0.000 0.145 50 G HA3 -0.167 3.846 3.960 0.089 0.000 0.145 50 G C -1.103 173.826 174.900 0.050 0.000 1.021 50 G CA -0.653 44.492 45.100 0.074 0.000 0.720 50 G HN -0.261 7.920 8.290 0.079 0.156 0.494 51 Q N -1.340 118.481 119.800 0.035 0.000 2.990 51 Q HA 0.319 4.867 4.340 0.015 -0.199 0.255 51 Q C -1.718 174.289 176.000 0.010 0.000 1.040 51 Q CA -2.087 53.724 55.803 0.013 0.000 0.897 51 Q CB 2.827 31.558 28.738 -0.012 0.000 1.429 51 Q HN -0.761 7.534 8.270 0.041 0.000 0.497 52 N N -2.162 116.537 118.700 -0.002 0.000 2.701 52 N HA 0.315 5.056 4.740 0.001 0.000 0.258 52 N C -2.596 172.906 175.510 -0.012 0.000 1.262 52 N CA -1.191 51.858 53.050 -0.003 0.000 0.780 52 N CB 1.489 39.976 38.487 0.000 0.000 1.380 52 N HN 0.108 8.482 8.380 -0.010 0.000 0.548 53 P HA 0.110 4.515 4.420 -0.026 0.000 0.281 53 P C -1.246 176.043 177.300 -0.018 0.000 1.286 53 P CA -0.479 62.609 63.100 -0.020 0.000 0.772 53 P CB 0.215 31.905 31.700 -0.016 0.000 0.862 54 T N 3.518 118.061 114.554 -0.019 0.000 2.913 54 T HA 0.031 4.372 4.350 -0.015 0.000 0.297 54 T C 1.001 175.691 174.700 -0.017 0.000 1.029 54 T CA -1.902 60.188 62.100 -0.016 0.000 1.104 54 T CB 0.911 69.770 68.868 -0.016 0.000 0.964 54 T HN 0.055 8.282 8.240 -0.021 0.000 0.532 55 K N 5.416 125.806 120.400 -0.016 0.000 1.978 55 K HA -0.507 3.801 4.320 -0.019 0.000 0.214 55 K C 1.826 178.417 176.600 -0.016 0.000 1.049 55 K CA 4.981 61.257 56.287 -0.017 0.000 0.939 55 K CB -0.150 32.340 32.500 -0.015 0.000 0.721 55 K HN 0.605 8.846 8.250 -0.015 0.000 0.441 56 E N -2.341 117.850 120.200 -0.014 0.000 2.114 56 E HA -0.320 4.022 4.350 -0.012 0.000 0.199 56 E C 2.116 178.707 176.600 -0.015 0.000 1.008 56 E CA 3.270 59.662 56.400 -0.013 0.000 0.810 56 E CB -1.029 28.663 29.700 -0.012 0.000 0.739 56 E HN 0.529 8.881 8.360 -0.013 0.000 0.456 57 E N -1.154 119.036 120.200 -0.017 0.000 2.028 57 E HA -0.202 4.135 4.350 -0.021 0.000 0.190 57 E C 2.479 179.067 176.600 -0.020 0.000 0.984 57 E CA 2.265 58.652 56.400 -0.021 0.000 0.800 57 E CB -0.256 29.429 29.700 -0.024 0.000 0.758 57 E HN -0.219 8.128 8.360 -0.017 0.003 0.448 58 L N 1.176 122.387 121.223 -0.019 0.000 2.127 58 L HA -0.276 4.056 4.340 -0.013 0.000 0.211 58 L C 1.260 178.123 176.870 -0.012 0.000 1.089 58 L CA 2.739 57.570 54.840 -0.015 0.000 0.757 58 L CB -0.333 41.715 42.059 -0.018 0.000 0.899 58 L HN 0.859 8.944 8.230 -0.019 0.133 0.434 59 D N -0.882 119.510 120.400 -0.014 0.000 2.117 59 D HA -0.299 4.334 4.640 -0.011 0.000 0.198 59 D C 1.983 178.278 176.300 -0.009 0.000 0.982 59 D CA 4.423 58.416 54.000 -0.011 0.000 0.828 59 D CB -0.153 40.639 40.800 -0.012 0.000 0.967 59 D HN 0.556 8.791 8.370 -0.015 0.126 0.464 60 A N -0.237 122.576 122.820 -0.012 0.000 1.902 60 A HA -0.202 4.112 4.320 -0.010 0.000 0.217 60 A C 2.453 180.030 177.584 -0.011 0.000 1.181 60 A CA 2.861 54.891 52.037 -0.012 0.000 0.623 60 A CB -0.567 18.423 19.000 -0.016 0.000 0.818 60 A HN -0.734 7.328 8.150 -0.014 0.079 0.443 61 I N -1.149 119.414 120.570 -0.012 0.000 2.133 61 I HA -0.537 3.625 4.170 -0.014 0.000 0.238 61 I C 1.772 177.894 176.117 0.008 0.000 1.074 61 I CA 4.809 66.105 61.300 -0.008 0.000 1.342 61 I CB 0.053 38.047 38.000 -0.011 0.000 1.053 61 I HN -0.581 7.620 8.210 -0.014 0.000 0.404 62 I N -0.190 120.387 120.570 0.012 0.000 2.053 62 I HA -0.763 3.425 4.170 0.032 0.000 0.236 62 I C 1.634 177.758 176.117 0.012 0.000 1.038 62 I CA 4.711 66.021 61.300 0.017 0.000 1.304 62 I CB -0.342 37.661 38.000 0.005 0.000 1.023 62 I HN -0.268 7.946 8.210 0.006 0.000 0.395 63 E N -1.173 119.029 120.200 0.004 0.000 2.187 63 E HA -0.518 3.834 4.350 0.004 0.000 0.199 63 E C 2.298 178.901 176.600 0.004 0.000 1.004 63 E CA 3.192 59.593 56.400 0.003 0.000 0.813 63 E CB -0.361 29.339 29.700 -0.001 0.000 0.736 63 E HN -0.412 7.949 8.360 0.001 0.000 0.468 64 E N -0.691 119.511 120.200 0.003 0.000 2.028 64 E HA -0.195 4.155 4.350 0.000 0.000 0.190 64 E C 2.066 178.672 176.600 0.009 0.000 0.984 64 E CA 2.685 59.086 56.400 0.002 0.000 0.800 64 E CB 0.286 29.983 29.700 -0.005 0.000 0.758 64 E HN -0.533 7.704 8.360 0.002 0.124 0.448 65 V N -6.171 113.753 119.914 0.018 0.000 3.573 65 V HA 0.109 4.245 4.120 0.026 0.000 0.270 65 V C 0.152 176.268 176.094 0.036 0.000 1.221 65 V CA 0.135 62.454 62.300 0.032 0.000 1.163 65 V CB -0.379 31.476 31.823 0.052 0.000 0.847 65 V HN 0.435 8.451 8.190 0.018 0.184 0.468 66 D N 0.754 121.169 120.400 0.026 0.000 2.338 66 D HA -0.013 4.644 4.640 0.030 0.000 0.208 66 D C 1.218 177.529 176.300 0.018 0.000 0.997 66 D CA 1.425 55.439 54.000 0.023 0.000 0.880 66 D CB 0.764 41.573 40.800 0.016 0.000 0.980 66 D HN 0.096 8.219 8.370 0.019 0.259 0.509 67 E N -0.358 119.850 120.200 0.014 0.000 2.516 67 E HA -0.223 4.133 4.350 0.010 0.000 0.199 67 E C 0.121 176.729 176.600 0.013 0.000 1.069 67 E CA 1.858 58.265 56.400 0.011 0.000 0.876 67 E CB -0.192 29.513 29.700 0.007 0.000 0.843 67 E HN -0.745 7.623 8.360 0.013 0.000 0.530 68 D N -2.115 118.295 120.400 0.018 0.000 2.350 68 D HA -0.157 4.493 4.640 0.016 0.000 0.216 68 D C 0.574 176.885 176.300 0.020 0.000 0.968 68 D CA 0.198 54.210 54.000 0.020 0.000 0.894 68 D CB -0.155 40.661 40.800 0.027 0.000 0.909 68 D HN -0.353 7.940 8.370 0.021 0.089 0.520 69 G N -2.239 106.572 108.800 0.019 0.000 2.144 69 G HA2 -0.329 3.639 3.960 0.015 0.000 0.218 69 G HA3 -0.329 3.640 3.960 0.016 0.000 0.218 69 G C 0.050 174.962 174.900 0.021 0.000 0.988 69 G CA 0.278 45.389 45.100 0.018 0.000 0.659 69 G HN -0.375 7.862 8.290 0.019 0.064 0.522 70 S N -0.130 115.586 115.700 0.027 0.000 2.545 70 S HA 0.121 4.608 4.470 0.030 0.000 0.232 70 S C 1.202 175.819 174.600 0.029 0.000 1.070 70 S CA -0.658 57.561 58.200 0.032 0.000 0.923 70 S CB 1.320 64.547 63.200 0.044 0.000 0.806 70 S HN -0.260 8.026 8.310 0.027 0.040 0.506 71 G N 2.748 111.564 108.800 0.027 0.000 2.268 71 G HA2 -0.366 3.854 3.960 0.017 0.000 0.240 71 G HA3 -0.366 3.604 3.960 0.017 0.000 0.240 71 G C -0.947 173.967 174.900 0.024 0.000 1.010 71 G CA 0.981 46.093 45.100 0.021 0.000 0.618 71 G HN -0.028 8.279 8.290 0.028 0.000 0.516 72 T N -1.647 112.930 114.554 0.038 0.000 2.768 72 T HA 0.195 4.653 4.350 0.027 -0.093 0.268 72 T C -2.025 172.724 174.700 0.081 0.000 0.969 72 T CA -2.227 59.900 62.100 0.046 0.000 1.008 72 T CB 2.690 71.587 68.868 0.049 0.000 1.371 72 T HN -0.603 7.552 8.240 0.043 0.111 0.587 73 I N -0.510 120.131 120.570 0.119 0.000 2.569 73 I HA 0.249 4.516 4.170 0.161 0.000 0.296 73 I C -2.488 173.800 176.117 0.285 0.000 1.028 73 I CA -1.861 59.557 61.300 0.196 0.000 1.082 73 I CB 3.997 42.140 38.000 0.238 0.000 1.264 73 I HN -0.277 7.993 8.210 0.100 0.000 0.429 74 D N 5.669 126.216 120.400 0.245 0.000 2.253 74 D HA 0.235 5.181 4.640 0.254 -0.154 0.249 74 D C 0.668 177.079 176.300 0.185 0.000 1.049 74 D CA -0.449 53.685 54.000 0.223 0.000 0.929 74 D CB 2.146 43.028 40.800 0.137 0.000 1.176 74 D HN -0.147 8.341 8.370 0.198 0.000 0.437 75 F N 4.409 124.238 119.950 -0.203 0.000 2.011 75 F HA -0.441 3.298 4.527 -1.314 0.000 0.296 75 F C 1.297 177.016 175.800 -0.136 0.000 1.144 75 F CA 4.423 62.077 58.000 -0.577 0.000 1.185 75 F CB 0.505 39.192 39.000 -0.521 0.000 0.961 75 F HN -0.061 8.345 8.300 0.176 0.000 0.485 76 E N -2.743 117.387 120.200 -0.116 0.000 2.070 76 E HA -0.504 3.664 4.350 -0.303 0.000 0.197 76 E C 2.051 178.574 176.600 -0.130 0.000 1.004 76 E CA 3.971 60.270 56.400 -0.168 0.000 0.805 76 E CB -0.530 29.161 29.700 -0.016 0.000 0.744 76 E HN 0.350 8.779 8.360 0.115 0.000 0.451 77 E N -1.005 119.178 120.200 -0.029 0.000 2.204 77 E HA -0.279 4.046 4.350 -0.042 0.000 0.195 77 E C 1.803 178.403 176.600 0.000 0.000 0.990 77 E CA 2.157 58.552 56.400 -0.008 0.000 0.821 77 E CB -0.095 29.634 29.700 0.049 0.000 0.750 77 E HN 0.021 8.391 8.360 0.016 0.000 0.477 78 F N 0.553 120.432 119.950 -0.119 0.000 2.293 78 F HA -0.209 4.308 4.527 -0.017 0.000 0.297 78 F C 1.401 177.088 175.800 -0.187 0.000 1.089 78 F CA 2.346 60.302 58.000 -0.074 0.000 1.377 78 F CB 0.416 39.461 39.000 0.074 0.000 1.051 78 F HN 0.248 8.388 8.300 0.136 0.242 0.511 79 L N -0.438 120.492 121.223 -0.489 0.000 2.010 79 L HA -0.361 3.584 4.340 -0.658 0.000 0.219 79 L C 2.618 179.114 176.870 -0.624 0.000 1.077 79 L CA 3.252 57.739 54.840 -0.589 0.000 0.773 79 L CB -2.037 39.790 42.059 -0.387 0.000 0.892 79 L HN 0.143 8.080 8.230 -0.322 0.100 0.436 80 V N -0.030 119.610 119.914 -0.458 0.000 2.278 80 V HA -0.488 3.379 4.120 -0.422 0.000 0.251 80 V C 1.681 177.509 176.094 -0.444 0.000 1.062 80 V CA 3.681 65.741 62.300 -0.400 0.000 1.038 80 V CB -0.406 31.263 31.823 -0.256 0.000 0.646 80 V HN -0.330 7.651 8.190 -0.356 -0.004 0.447 81 M N -2.867 116.426 119.600 -0.513 0.000 2.446 81 M HA -0.305 3.995 4.480 -0.302 0.000 0.263 81 M C 2.056 178.015 176.300 -0.567 0.000 1.066 81 M CA 2.707 57.722 55.300 -0.476 0.000 1.087 81 M CB -0.736 31.583 32.600 -0.469 0.000 1.406 81 M HN -0.331 7.549 8.290 -0.528 0.093 0.459 82 M N -0.926 118.220 119.600 -0.758 0.000 2.142 82 M HA -0.103 4.060 4.480 -0.527 0.000 0.256 82 M C 2.228 178.280 176.300 -0.413 0.000 1.098 82 M CA 3.500 58.425 55.300 -0.625 0.000 1.151 82 M CB 0.482 32.596 32.600 -0.810 0.000 1.299 82 M HN 0.356 7.913 8.290 -0.859 0.217 0.431 83 V N 0.807 120.409 119.914 -0.519 0.000 2.295 83 V HA -0.477 3.542 4.120 -0.169 0.000 0.246 83 V C 1.375 177.301 176.094 -0.280 0.000 1.049 83 V CA 3.549 65.570 62.300 -0.465 0.000 1.024 83 V CB -0.374 30.692 31.823 -1.261 0.000 0.648 83 V HN -0.339 7.451 8.190 -0.667 0.000 0.447 84 R N -2.059 118.255 120.500 -0.310 0.000 2.119 84 R HA -0.411 3.832 4.340 -0.162 0.000 0.246 84 R C 1.895 178.112 176.300 -0.137 0.000 1.146 84 R CA 2.971 58.954 56.100 -0.195 0.000 0.962 84 R CB -0.952 29.227 30.300 -0.202 0.000 0.863 84 R HN -0.156 7.874 8.270 -0.399 0.000 0.442 85 Q N -2.658 117.050 119.800 -0.153 0.000 2.163 85 Q HA -0.077 4.217 4.340 -0.077 0.000 0.198 85 Q C 2.315 178.277 176.000 -0.062 0.000 0.954 85 Q CA 2.316 58.060 55.803 -0.098 0.000 0.851 85 Q CB -0.082 28.589 28.738 -0.111 0.000 0.928 85 Q HN -0.660 7.390 8.270 -0.212 0.092 0.459 86 M N 1.237 120.798 119.600 -0.064 0.000 2.460 86 M HA -0.299 4.189 4.480 0.013 0.000 0.263 86 M C 1.250 177.571 176.300 0.035 0.000 1.071 86 M CA 3.247 58.552 55.300 0.008 0.000 1.096 86 M CB -0.267 32.366 32.600 0.054 0.000 1.408 86 M HN 0.651 8.689 8.290 -0.118 0.181 0.463 87 K N -1.469 118.936 120.400 0.008 0.000 2.228 87 K HA -0.336 4.024 4.320 0.065 0.000 0.205 87 K C 1.535 178.149 176.600 0.023 0.000 1.045 87 K CA 2.961 59.264 56.287 0.026 0.000 0.931 87 K CB -0.594 31.900 32.500 -0.011 0.000 0.727 87 K HN 0.608 8.596 8.250 -0.037 0.239 0.458 88 E N -2.350 117.857 120.200 0.011 0.000 2.162 88 E HA -0.049 4.308 4.350 0.012 0.000 0.193 88 E C 1.210 177.822 176.600 0.020 0.000 0.953 88 E CA 1.845 58.252 56.400 0.011 0.000 0.849 88 E CB 0.710 30.410 29.700 0.000 0.000 0.810 88 E HN -0.572 7.748 8.360 0.000 0.041 0.470 89 D N -1.046 119.368 120.400 0.024 0.000 2.277 89 D HA -0.045 4.611 4.640 0.028 0.000 0.208 89 D C 0.325 176.653 176.300 0.047 0.000 0.962 89 D CA 0.901 54.921 54.000 0.033 0.000 0.865 89 D CB 0.456 41.276 40.800 0.033 0.000 0.939 89 D HN -0.456 7.856 8.370 0.019 0.069 0.510 90 A N 0.000 122.855 122.820 0.058 0.000 2.254 90 A HA 0.000 4.363 4.320 0.072 0.000 0.244 90 A CA 0.000 52.080 52.037 0.071 0.000 0.836 90 A CB 0.000 19.066 19.000 0.110 0.000 0.831 90 A HN 0.000 8.032 8.150 0.056 0.151 0.486