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 2kt3_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTHLKITGMT CDSCAAHVKE ALEKVPGVQS ALVSYPKGTA QLAIVPGTSP DATA SEQUENCE DALTAAVAGL GYKATLADA 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 4.515 4.480 0.058 0.000 0.000 1 M C 0.000 176.340 176.300 0.066 0.000 0.000 1 M CA 0.000 55.339 55.300 0.065 0.000 0.000 1 M CB 0.000 32.623 32.600 0.037 0.000 0.000 2 T N 3.217 117.815 114.554 0.074 0.000 3.278 2 T HA 0.259 4.629 4.350 0.033 0.000 0.246 2 T C -1.664 173.097 174.700 0.102 0.000 1.281 2 T CA -0.691 61.444 62.100 0.058 0.000 1.281 2 T CB -1.125 67.766 68.868 0.039 0.000 1.064 2 T HN -0.202 8.083 8.240 0.074 0.000 0.628 3 H N 2.732 121.800 119.070 -0.003 0.000 2.708 3 H HA 0.779 5.516 4.556 -0.006 -0.185 0.320 3 H C -2.333 172.993 175.328 -0.004 0.000 0.991 3 H CA -1.836 54.209 56.048 -0.006 0.000 1.243 3 H CB 1.258 31.014 29.762 -0.010 0.000 1.446 3 H HN -0.676 7.761 8.280 0.127 -0.081 0.502 4 L N 2.025 123.163 121.223 -0.142 0.000 2.365 4 L HA 0.574 4.818 4.340 -0.248 -0.053 0.267 4 L C -1.174 175.609 176.870 -0.145 0.000 1.033 4 L CA -1.293 53.444 54.840 -0.172 0.000 0.802 4 L CB 1.812 43.831 42.059 -0.067 0.000 1.267 4 L HN 0.615 8.835 8.230 -0.016 0.000 0.457 5 K N -0.782 119.548 120.400 -0.117 0.000 2.206 5 K HA 0.530 4.957 4.320 -0.040 -0.131 0.264 5 K C -0.674 175.912 176.600 -0.023 0.000 0.967 5 K CA -1.082 55.169 56.287 -0.061 0.000 0.844 5 K CB 2.381 34.843 32.500 -0.062 0.000 1.099 5 K HN 0.316 8.496 8.250 -0.116 0.000 0.441 6 I N 5.408 125.975 120.570 -0.005 0.000 2.440 6 I HA 0.022 4.299 4.170 0.010 -0.101 0.294 6 I C -0.171 175.955 176.117 0.015 0.000 0.995 6 I CA 0.224 61.528 61.300 0.006 0.000 1.306 6 I CB 0.463 38.461 38.000 -0.003 0.000 1.407 6 I HN 0.536 8.746 8.210 -0.001 0.000 0.501 7 T N 1.300 115.871 114.554 0.028 0.000 3.057 7 T HA 0.271 4.637 4.350 0.027 0.000 0.254 7 T C 1.385 176.116 174.700 0.052 0.000 0.965 7 T CA 0.026 62.146 62.100 0.033 0.000 0.978 7 T CB 1.476 70.360 68.868 0.027 0.000 1.169 7 T HN 0.886 9.047 8.240 0.038 0.102 0.489 8 G N 3.697 112.546 108.800 0.081 0.000 3.102 8 G HA2 -0.081 3.939 3.960 0.100 0.000 0.264 8 G HA3 -0.081 4.073 3.960 0.169 -0.092 0.264 8 G C -1.167 173.832 174.900 0.165 0.000 0.788 8 G CA -0.307 44.872 45.100 0.130 0.000 2.029 8 G HN 0.019 8.230 8.290 0.080 0.127 0.608 9 M N -0.956 118.700 119.600 0.093 0.000 4.046 9 M HA -0.310 4.203 4.480 0.054 0.000 0.157 9 M C -1.475 174.826 176.300 0.001 0.000 1.532 9 M CA 0.646 55.984 55.300 0.064 0.000 1.097 9 M CB -0.951 31.723 32.600 0.124 0.000 1.346 9 M HN -0.021 8.231 8.290 0.070 0.081 0.191 10 T N -2.563 111.999 114.554 0.013 0.000 2.990 10 T HA 0.090 4.442 4.350 0.002 0.000 0.250 10 T C 0.273 174.999 174.700 0.043 0.000 1.041 10 T CA -0.224 61.888 62.100 0.020 0.000 1.010 10 T CB 0.743 69.633 68.868 0.035 0.000 1.003 10 T HN 0.067 8.322 8.240 0.025 0.000 0.499 11 C N 0.345 119.656 119.300 0.019 0.000 2.801 11 C HA -0.168 4.315 4.460 0.039 0.000 0.376 11 C C 0.542 175.483 174.990 -0.083 0.000 1.323 11 C CA -0.902 58.115 59.018 -0.001 0.000 2.170 11 C CB 0.302 28.030 27.740 -0.019 0.000 2.650 11 C HN -0.326 7.912 8.230 0.012 0.000 0.736 12 D N 1.210 121.466 120.400 -0.240 0.000 2.541 12 D HA -0.174 3.902 4.640 -0.940 0.000 0.231 12 D C -1.123 174.946 176.300 -0.385 0.000 1.163 12 D CA 1.276 54.877 54.000 -0.664 0.000 1.077 12 D CB -1.386 38.851 40.800 -0.938 0.000 1.110 12 D HN 0.095 8.363 8.370 -0.169 0.000 0.499 13 S N 2.538 118.090 115.700 -0.247 0.000 4.738 13 S HA 0.067 4.436 4.470 -0.168 0.000 0.176 13 S C 1.265 175.808 174.600 -0.095 0.000 1.108 13 S CA 1.386 59.501 58.200 -0.143 0.000 1.277 13 S CB 0.547 63.706 63.200 -0.069 0.000 1.680 13 S HN 0.250 8.389 8.310 -0.213 0.043 0.502 14 C N 3.655 122.871 119.300 -0.140 0.000 2.446 14 C HA -0.060 4.184 4.460 -0.360 0.000 0.277 14 C C 0.757 175.575 174.990 -0.288 0.000 1.275 14 C CA 0.477 59.269 59.018 -0.377 0.000 1.727 14 C CB -1.213 26.157 27.740 -0.616 0.000 2.010 14 C HN -0.028 8.132 8.230 -0.116 0.000 0.486 15 A N -1.696 121.049 122.820 -0.125 0.000 2.810 15 A HA -0.055 4.251 4.320 -0.023 0.000 0.247 15 A C -1.309 176.342 177.584 0.110 0.000 1.576 15 A CA 0.585 52.643 52.037 0.035 0.000 1.294 15 A CB -2.095 17.035 19.000 0.216 0.000 0.976 15 A HN -0.422 7.661 8.150 -0.112 0.000 0.631 16 A N -1.312 121.518 122.820 0.017 0.000 1.480 16 A HA -0.024 4.340 4.320 0.074 0.000 0.207 16 A C -0.197 177.402 177.584 0.025 0.000 1.923 16 A CA 1.235 53.285 52.037 0.022 0.000 1.531 16 A CB 0.498 19.462 19.000 -0.059 0.000 1.476 16 A HN 0.125 8.127 8.150 -0.035 0.126 0.317 17 H N 1.949 121.004 119.070 -0.025 0.000 2.423 17 H HA -0.212 4.359 4.556 0.026 0.000 0.297 17 H C 2.249 177.593 175.328 0.028 0.000 1.075 17 H CA 3.589 59.647 56.048 0.016 0.000 1.342 17 H CB 0.765 30.563 29.762 0.060 0.000 1.395 17 H HN -0.138 8.169 8.280 0.047 0.000 0.530 18 V N -0.611 119.365 119.914 0.102 0.000 2.358 18 V HA -0.517 3.671 4.120 0.115 0.000 0.246 18 V C 1.200 177.335 176.094 0.068 0.000 1.047 18 V CA 5.142 67.478 62.300 0.060 0.000 1.035 18 V CB -0.466 31.326 31.823 -0.050 0.000 0.658 18 V HN 0.203 8.391 8.190 0.016 0.011 0.452 19 K N -0.039 120.396 120.400 0.058 0.000 2.057 19 K HA -0.403 3.944 4.320 0.044 0.000 0.207 19 K C 1.869 178.507 176.600 0.064 0.000 1.049 19 K CA 3.669 59.988 56.287 0.054 0.000 0.931 19 K CB -0.505 32.025 32.500 0.051 0.000 0.714 19 K HN 0.064 8.256 8.250 0.051 0.088 0.440 20 E N -0.591 119.662 120.200 0.088 0.000 2.038 20 E HA -0.350 4.041 4.350 0.068 0.000 0.195 20 E C 2.413 179.070 176.600 0.095 0.000 1.000 20 E CA 3.240 59.699 56.400 0.099 0.000 0.803 20 E CB -0.205 29.591 29.700 0.159 0.000 0.750 20 E HN -0.067 8.172 8.360 0.099 0.180 0.448 21 A N -0.611 122.276 122.820 0.111 0.000 1.940 21 A HA -0.246 4.116 4.320 0.070 0.000 0.219 21 A C 2.354 179.973 177.584 0.059 0.000 1.176 21 A CA 2.988 55.073 52.037 0.079 0.000 0.631 21 A CB -0.462 18.587 19.000 0.081 0.000 0.814 21 A HN 0.047 8.285 8.150 0.146 0.000 0.446 22 L N -2.403 118.854 121.223 0.058 0.000 2.005 22 L HA -0.314 4.050 4.340 0.040 0.000 0.207 22 L C 2.857 179.749 176.870 0.036 0.000 1.072 22 L CA 2.782 57.648 54.840 0.043 0.000 0.744 22 L CB -0.500 41.583 42.059 0.040 0.000 0.895 22 L HN 0.119 8.198 8.230 0.067 0.192 0.433 23 E N -2.159 118.064 120.200 0.038 0.000 2.268 23 E HA -0.313 4.052 4.350 0.026 0.000 0.195 23 E C 1.388 178.006 176.600 0.030 0.000 0.995 23 E CA 2.510 58.929 56.400 0.031 0.000 0.836 23 E CB -0.152 29.567 29.700 0.031 0.000 0.763 23 E HN 0.134 8.408 8.360 0.044 0.112 0.491 24 K N -3.366 117.055 120.400 0.036 0.000 2.365 24 K HA -0.138 4.200 4.320 0.029 0.000 0.199 24 K C -0.071 176.544 176.600 0.026 0.000 1.045 24 K CA 0.597 56.903 56.287 0.032 0.000 0.962 24 K CB 0.421 32.944 32.500 0.038 0.000 0.759 24 K HN -0.429 7.712 8.250 0.043 0.135 0.469 25 V N 3.089 123.019 119.914 0.026 0.000 2.455 25 V HA 0.208 4.339 4.120 0.019 0.000 0.273 25 V C -1.535 174.570 176.094 0.018 0.000 1.045 25 V CA -2.800 59.512 62.300 0.021 0.000 0.976 25 V CB -0.279 31.557 31.823 0.022 0.000 0.993 25 V HN -0.370 7.650 8.190 0.029 0.188 0.475 26 P HA -0.019 4.408 4.420 0.013 0.000 0.267 26 P C 0.372 177.679 177.300 0.012 0.000 1.205 26 P CA 0.896 64.004 63.100 0.013 0.000 0.765 26 P CB 0.202 31.909 31.700 0.011 0.000 0.828 27 G N 1.906 110.713 108.800 0.011 0.000 2.218 27 G HA2 -0.294 3.672 3.960 0.009 0.000 0.216 27 G HA3 -0.294 3.673 3.960 0.011 0.000 0.216 27 G C -1.341 173.567 174.900 0.012 0.000 0.994 27 G CA -0.165 44.942 45.100 0.011 0.000 0.637 27 G HN 0.267 8.564 8.290 0.011 0.000 0.505 28 V N 1.569 121.491 119.914 0.014 0.000 2.407 28 V HA -0.109 4.019 4.120 0.015 0.000 0.278 28 V C -1.274 174.828 176.094 0.013 0.000 1.037 28 V CA 0.343 62.652 62.300 0.015 0.000 0.900 28 V CB -0.068 31.767 31.823 0.019 0.000 0.983 28 V HN -0.741 7.376 8.190 0.014 0.082 0.459 29 Q N 7.025 126.832 119.800 0.012 0.000 2.287 29 Q HA 0.070 4.416 4.340 0.010 0.000 0.201 29 Q C 0.080 176.087 176.000 0.010 0.000 0.946 29 Q CA 1.726 57.535 55.803 0.010 0.000 0.868 29 Q CB 1.491 30.233 28.738 0.007 0.000 0.967 29 Q HN 0.657 8.934 8.270 0.012 0.000 0.516 30 S N -2.240 113.467 115.700 0.010 0.000 2.566 30 S HA 0.227 4.848 4.470 0.012 -0.144 0.273 30 S C -2.444 172.164 174.600 0.012 0.000 1.157 30 S CA 0.137 58.343 58.200 0.010 0.000 0.938 30 S CB 3.529 66.732 63.200 0.004 0.000 1.087 30 S HN -0.602 7.715 8.310 0.011 0.000 0.474 31 A N 5.608 128.437 122.820 0.015 0.000 2.540 31 A HA 0.444 4.775 4.320 0.018 0.000 0.340 31 A C -1.148 176.441 177.584 0.010 0.000 1.424 31 A CA -1.595 50.452 52.037 0.017 0.000 0.940 31 A CB 0.307 19.322 19.000 0.025 0.000 1.149 31 A HN 1.020 9.585 8.150 0.017 -0.405 0.505 32 L N 6.167 127.390 121.223 0.001 0.000 2.384 32 L HA 0.079 4.405 4.340 -0.023 0.000 0.258 32 L C -0.851 176.001 176.870 -0.030 0.000 1.266 32 L CA -0.421 54.407 54.840 -0.020 0.000 1.162 32 L CB -0.842 41.201 42.059 -0.027 0.000 1.375 32 L HN 0.539 8.772 8.230 0.005 0.000 0.420 33 V N -0.323 119.572 119.914 -0.030 0.000 2.583 33 V HA 0.546 4.823 4.120 -0.025 -0.172 0.287 33 V C -0.036 175.957 176.094 -0.167 0.000 1.051 33 V CA -1.223 61.052 62.300 -0.042 0.000 1.010 33 V CB 1.052 32.887 31.823 0.019 0.000 0.988 33 V HN -0.310 7.834 8.190 -0.013 0.038 0.478 34 S N 6.129 121.719 115.700 -0.183 0.000 2.669 34 S HA 0.429 4.509 4.470 -0.651 0.000 0.315 34 S C -0.134 174.316 174.600 -0.251 0.000 1.106 34 S CA -1.868 56.121 58.200 -0.351 0.000 1.107 34 S CB 0.899 63.974 63.200 -0.210 0.000 0.990 34 S HN 0.711 8.968 8.310 -0.088 0.000 0.471 35 Y N 4.398 124.688 120.300 -0.016 0.000 2.200 35 Y HA 0.195 4.848 4.550 -0.025 -0.118 0.290 35 Y C -0.448 175.446 175.900 -0.011 0.000 1.137 35 Y CA 1.583 59.672 58.100 -0.020 0.000 1.163 35 Y CB -2.760 35.685 38.460 -0.025 0.000 0.988 35 Y HN 0.498 7.825 8.280 -1.589 0.000 0.518 36 P HA -0.026 4.442 4.420 0.080 0.000 0.252 36 P C -0.890 176.416 177.300 0.011 0.000 1.265 36 P CA 0.823 63.953 63.100 0.051 0.000 0.775 36 P CB -0.279 31.440 31.700 0.032 0.000 1.128 37 K N -3.017 117.381 120.400 -0.003 0.000 2.550 37 K HA 0.119 4.442 4.320 0.006 0.000 0.205 37 K C 0.440 177.050 176.600 0.015 0.000 1.429 37 K CA -0.779 55.508 56.287 -0.001 0.000 0.997 37 K CB 2.281 34.768 32.500 -0.021 0.000 1.328 37 K HN -0.738 7.377 8.250 -0.009 0.130 0.546 38 G N 1.403 110.213 108.800 0.017 0.000 2.149 38 G HA2 -0.282 3.698 3.960 0.033 0.000 0.235 38 G HA3 -0.282 3.694 3.960 0.026 0.000 0.235 38 G C -1.063 173.851 174.900 0.023 0.000 1.018 38 G CA 0.402 45.517 45.100 0.026 0.000 0.728 38 G HN 0.252 8.444 8.290 0.007 0.102 0.508 39 T N -1.248 113.321 114.554 0.025 0.000 2.856 39 T HA 0.720 5.234 4.350 0.058 -0.129 0.283 39 T C -2.275 172.454 174.700 0.049 0.000 1.008 39 T CA -2.426 59.713 62.100 0.065 0.000 0.997 39 T CB 2.505 71.452 68.868 0.131 0.000 0.992 39 T HN -0.601 7.641 8.240 0.004 0.000 0.454 40 A N 3.490 126.347 122.820 0.062 0.000 2.328 40 A HA 0.474 4.810 4.320 0.026 0.000 0.318 40 A C -2.073 175.560 177.584 0.081 0.000 1.347 40 A CA -1.604 50.460 52.037 0.045 0.000 0.842 40 A CB 1.087 20.101 19.000 0.022 0.000 1.148 40 A HN 1.132 9.210 8.150 0.058 0.107 0.499 41 Q N 5.843 125.683 119.800 0.067 0.000 2.441 41 Q HA 0.100 4.524 4.340 0.140 0.000 0.234 41 Q C -1.071 174.954 176.000 0.041 0.000 1.078 41 Q CA -1.027 54.819 55.803 0.071 0.000 0.907 41 Q CB 0.309 29.055 28.738 0.014 0.000 1.269 41 Q HN 0.486 8.679 8.270 0.033 0.097 0.502 42 L N 4.955 126.208 121.223 0.050 0.000 2.260 42 L HA 0.216 4.686 4.340 0.025 -0.115 0.289 42 L C -0.581 176.304 176.870 0.026 0.000 1.057 42 L CA -0.699 54.160 54.840 0.032 0.000 0.811 42 L CB 1.252 43.330 42.059 0.030 0.000 1.184 42 L HN -0.084 8.189 8.230 0.071 0.000 0.429 43 A N 7.106 129.936 122.820 0.017 0.000 3.016 43 A HA 0.342 4.670 4.320 0.013 0.000 0.303 43 A C -1.735 175.856 177.584 0.013 0.000 1.507 43 A CA -1.199 50.845 52.037 0.012 0.000 1.196 43 A CB -1.074 17.930 19.000 0.006 0.000 1.169 43 A HN 1.102 9.160 8.150 0.015 0.102 0.544 44 I N -2.208 118.370 120.570 0.015 0.000 2.793 44 I HA 0.657 4.938 4.170 0.013 -0.103 0.313 44 I C -0.516 175.608 176.117 0.011 0.000 0.998 44 I CA -2.833 58.475 61.300 0.013 0.000 1.140 44 I CB 2.081 40.090 38.000 0.015 0.000 1.327 44 I HN -0.618 7.568 8.210 0.017 0.033 0.491 45 V N 2.854 122.774 119.914 0.010 0.000 2.508 45 V HA 0.305 4.430 4.120 0.008 0.000 0.281 45 V C -1.420 174.679 176.094 0.009 0.000 1.041 45 V CA -2.295 60.010 62.300 0.008 0.000 1.016 45 V CB 0.083 31.911 31.823 0.008 0.000 0.984 45 V HN 0.876 8.964 8.190 0.011 0.108 0.478 46 P HA -0.116 4.309 4.420 0.008 0.000 0.261 46 P C 0.013 177.317 177.300 0.007 0.000 1.173 46 P CA 1.440 64.545 63.100 0.008 0.000 0.760 46 P CB -0.114 31.590 31.700 0.006 0.000 0.783 47 G N 3.420 112.224 108.800 0.007 0.000 2.436 47 G HA2 -0.253 3.711 3.960 0.006 0.000 0.204 47 G HA3 -0.253 3.711 3.960 0.006 0.000 0.204 47 G C -0.340 174.564 174.900 0.007 0.000 1.026 47 G CA -0.010 45.094 45.100 0.006 0.000 0.658 47 G HN 0.216 8.510 8.290 0.007 0.000 0.499 48 T N 6.386 120.945 114.554 0.008 0.000 2.769 48 T HA -0.027 4.328 4.350 0.008 0.000 0.293 48 T C 0.036 174.741 174.700 0.009 0.000 0.931 48 T CA 0.504 62.609 62.100 0.009 0.000 1.139 48 T CB -0.484 68.390 68.868 0.010 0.000 0.881 48 T HN -0.386 7.792 8.240 0.008 0.067 0.532 49 S N 7.718 123.423 115.700 0.008 0.000 2.525 49 S HA 0.051 4.524 4.470 0.006 0.000 0.285 49 S C -0.153 174.452 174.600 0.007 0.000 1.283 49 S CA -1.287 56.917 58.200 0.007 0.000 1.072 49 S CB -0.395 62.808 63.200 0.006 0.000 0.867 49 S HN 0.116 8.431 8.310 0.007 0.000 0.492 50 P HA -0.182 4.243 4.420 0.008 0.000 0.216 50 P C 1.229 178.531 177.300 0.003 0.000 1.150 50 P CA 2.482 65.586 63.100 0.005 0.000 0.837 50 P CB 0.188 31.890 31.700 0.003 0.000 0.786 51 D N -4.285 116.116 120.400 0.002 0.000 2.264 51 D HA -0.213 4.427 4.640 0.000 0.000 0.208 51 D C 1.234 177.537 176.300 0.006 0.000 0.966 51 D CA 2.741 56.742 54.000 0.002 0.000 0.864 51 D CB -0.355 40.445 40.800 0.001 0.000 0.933 51 D HN 0.452 8.812 8.370 0.002 0.011 0.499 52 A N -0.659 122.166 122.820 0.007 0.000 1.930 52 A HA -0.113 4.212 4.320 0.008 0.000 0.215 52 A C 2.050 179.642 177.584 0.013 0.000 1.176 52 A CA 2.781 54.823 52.037 0.009 0.000 0.632 52 A CB -0.373 18.632 19.000 0.009 0.000 0.819 52 A HN -0.392 7.573 8.150 0.007 0.188 0.445 53 L N -1.942 119.290 121.223 0.014 0.000 2.072 53 L HA -0.349 4.004 4.340 0.022 0.000 0.205 53 L C 2.360 179.243 176.870 0.022 0.000 1.079 53 L CA 3.402 58.253 54.840 0.019 0.000 0.752 53 L CB -0.160 41.910 42.059 0.018 0.000 0.906 53 L HN -0.544 7.605 8.230 0.012 0.087 0.436 54 T N 1.156 115.719 114.554 0.016 0.000 2.720 54 T HA -0.473 3.889 4.350 0.021 0.000 0.268 54 T C 1.781 176.495 174.700 0.023 0.000 1.037 54 T CA 5.262 67.372 62.100 0.017 0.000 1.144 54 T CB -0.350 68.521 68.868 0.006 0.000 0.864 54 T HN 0.104 8.351 8.240 0.011 0.000 0.444 55 A N 1.106 123.937 122.820 0.018 0.000 1.930 55 A HA -0.329 4.001 4.320 0.015 0.000 0.217 55 A C 1.375 178.972 177.584 0.022 0.000 1.175 55 A CA 2.930 54.977 52.037 0.016 0.000 0.627 55 A CB -1.047 17.959 19.000 0.010 0.000 0.815 55 A HN 0.126 8.093 8.150 0.014 0.191 0.443 56 A N -1.112 121.724 122.820 0.026 0.000 1.933 56 A HA -0.267 4.067 4.320 0.024 0.000 0.218 56 A C 2.340 179.955 177.584 0.052 0.000 1.175 56 A CA 2.907 54.963 52.037 0.032 0.000 0.628 56 A CB -0.679 18.340 19.000 0.031 0.000 0.814 56 A HN -0.088 7.883 8.150 0.023 0.193 0.444 57 V N -1.156 118.797 119.914 0.066 0.000 2.427 57 V HA -0.554 3.656 4.120 0.150 0.000 0.248 57 V C 1.452 177.618 176.094 0.120 0.000 1.051 57 V CA 4.490 66.858 62.300 0.113 0.000 1.048 57 V CB -0.160 31.719 31.823 0.093 0.000 0.666 57 V HN -0.080 8.059 8.190 0.051 0.081 0.456 58 A N -0.719 122.142 122.820 0.067 0.000 1.902 58 A HA 0.099 4.776 4.320 0.058 -0.322 0.217 58 A C 3.062 180.653 177.584 0.011 0.000 1.181 58 A CA 2.627 54.690 52.037 0.042 0.000 0.623 58 A CB -0.490 18.524 19.000 0.025 0.000 0.818 58 A HN 0.345 8.346 8.150 0.053 0.181 0.443 59 G N -1.990 106.815 108.800 0.009 0.000 2.534 59 G HA2 -0.199 3.747 3.960 -0.025 0.000 0.217 59 G HA3 -0.199 3.757 3.960 -0.007 0.000 0.217 59 G C 0.548 175.428 174.900 -0.032 0.000 1.128 59 G CA 1.382 46.474 45.100 -0.013 0.000 0.784 59 G HN 0.549 8.731 8.290 0.020 0.120 0.542 60 L N -0.728 120.492 121.223 -0.005 0.000 2.551 60 L HA 0.004 4.318 4.340 -0.045 0.000 0.228 60 L C 0.205 176.923 176.870 -0.253 0.000 1.153 60 L CA 0.147 54.970 54.840 -0.029 0.000 0.851 60 L CB -0.591 41.562 42.059 0.156 0.000 0.959 60 L HN -0.577 7.512 8.230 0.038 0.164 0.451 61 G N -4.007 104.649 108.800 -0.240 0.000 2.195 61 G HA2 -0.325 3.502 3.960 -0.221 0.000 0.224 61 G HA3 -0.325 3.331 3.960 -0.507 0.000 0.224 61 G C -0.162 174.487 174.900 -0.419 0.000 0.990 61 G CA -0.119 44.758 45.100 -0.372 0.000 0.639 61 G HN -0.590 7.439 8.290 -0.112 0.193 0.514 62 Y N -1.766 118.533 120.300 -0.003 0.000 2.593 62 Y HA 0.194 4.747 4.550 0.005 0.000 0.330 62 Y C -1.460 174.442 175.900 0.004 0.000 1.223 62 Y CA -2.207 55.896 58.100 0.005 0.000 1.350 62 Y CB 2.291 40.759 38.460 0.013 0.000 1.499 62 Y HN -0.719 7.438 8.280 -0.088 0.070 0.554 63 K N -0.037 120.479 120.400 0.193 0.000 2.471 63 K HA 0.276 4.644 4.320 0.080 0.000 0.252 63 K C -2.093 174.553 176.600 0.076 0.000 0.938 63 K CA -0.890 55.455 56.287 0.098 0.000 0.796 63 K CB 2.854 35.393 32.500 0.065 0.000 1.161 63 K HN 0.219 8.665 8.250 0.240 -0.052 0.425 64 A N 3.766 126.617 122.820 0.051 0.000 2.527 64 A HA 0.953 5.416 4.320 0.020 -0.131 0.293 64 A C -1.579 176.009 177.584 0.008 0.000 1.117 64 A CA -1.559 50.494 52.037 0.026 0.000 0.723 64 A CB 3.623 22.637 19.000 0.025 0.000 1.313 64 A HN 0.295 8.475 8.150 0.049 0.000 0.411 65 T N -0.061 114.485 114.554 -0.013 0.000 2.921 65 T HA 0.267 4.608 4.350 -0.014 0.000 0.297 65 T C -0.813 173.858 174.700 -0.049 0.000 1.013 65 T CA -1.258 60.828 62.100 -0.024 0.000 0.990 65 T CB 3.086 71.941 68.868 -0.023 0.000 1.023 65 T HN 0.522 8.750 8.240 -0.021 0.000 0.447 66 L N 5.801 126.998 121.223 -0.043 0.000 2.536 66 L HA -0.099 4.193 4.340 -0.079 0.000 0.282 66 L C -1.461 175.363 176.870 -0.077 0.000 1.147 66 L CA 0.817 55.621 54.840 -0.060 0.000 0.936 66 L CB -1.291 40.748 42.059 -0.034 0.000 1.279 66 L HN 0.622 8.836 8.230 -0.027 0.000 0.461 67 A N 5.816 128.555 122.820 -0.135 0.000 2.569 67 A HA 0.254 4.523 4.320 -0.085 0.000 0.282 67 A C -1.328 176.106 177.584 -0.249 0.000 1.165 67 A CA -0.490 51.466 52.037 -0.135 0.000 0.747 67 A CB 1.442 20.383 19.000 -0.100 0.000 1.215 67 A HN -0.428 7.611 8.150 -0.185 0.000 0.431 68 D N 1.908 122.219 120.400 -0.149 0.000 2.378 68 D HA -0.177 4.417 4.640 -0.329 -0.151 0.227 68 D C -0.060 176.309 176.300 0.116 0.000 1.012 68 D CA 0.900 54.860 54.000 -0.066 0.000 0.905 68 D CB 0.344 41.191 40.800 0.079 0.000 0.895 68 D HN 0.345 8.668 8.370 -0.077 0.000 0.532 69 A N 0.000 122.831 122.820 0.019 0.000 2.254 69 A HA 0.000 4.406 4.320 0.144 0.000 0.244 69 A CA 0.000 52.077 52.037 0.067 0.000 0.836 69 A CB 0.000 19.032 19.000 0.054 0.000 0.831 69 A HN 0.000 8.010 8.150 -0.055 0.107 0.486