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 2k53_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKITKDMIIA DVLQMDRGTA PIFINNGMHC LGCPSSMGES IEDACAVHGI DATA SEQUENCE DADKLVKELN EYFEKKEVLE 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 4.426 4.480 -0.091 0.000 0.000 1 M C 0.000 176.259 176.300 -0.068 0.000 0.000 1 M CA 0.000 55.244 55.300 -0.093 0.000 0.000 1 M CB 0.000 32.470 32.600 -0.217 0.000 0.000 2 K N 4.038 124.393 120.400 -0.077 0.000 2.572 2 K HA 0.266 4.743 4.320 -0.005 -0.159 0.244 2 K C -1.143 175.432 176.600 -0.042 0.000 0.965 2 K CA -1.387 54.880 56.287 -0.034 0.000 0.943 2 K CB 0.852 33.342 32.500 -0.017 0.000 1.154 2 K HN 0.166 8.359 8.250 -0.096 0.000 0.447 3 I N 6.355 126.916 120.570 -0.016 0.000 2.575 3 I HA -0.043 4.109 4.170 -0.030 0.000 0.285 3 I C 0.362 176.495 176.117 0.027 0.000 1.085 3 I CA -1.656 59.648 61.300 0.006 0.000 1.403 3 I CB -0.055 37.992 38.000 0.079 0.000 1.409 3 I HN 0.226 8.689 8.210 0.018 -0.242 0.557 4 T N 2.030 116.602 114.554 0.030 0.000 2.924 4 T HA 0.390 4.759 4.350 0.032 0.000 0.291 4 T C 0.432 175.163 174.700 0.051 0.000 1.045 4 T CA -2.234 59.886 62.100 0.033 0.000 1.015 4 T CB 3.266 72.146 68.868 0.020 0.000 1.103 4 T HN -0.193 8.063 8.240 0.026 0.000 0.496 5 K N 0.087 120.517 120.400 0.049 0.000 2.362 5 K HA -0.286 4.084 4.320 0.083 0.000 0.200 5 K C 1.172 177.803 176.600 0.052 0.000 1.046 5 K CA 2.836 59.160 56.287 0.060 0.000 0.952 5 K CB -0.513 32.018 32.500 0.051 0.000 0.753 5 K HN 0.565 8.839 8.250 0.039 0.000 0.466 6 D N -1.284 119.139 120.400 0.038 0.000 2.312 6 D HA -0.101 4.556 4.640 0.028 0.000 0.211 6 D C -0.435 175.883 176.300 0.030 0.000 0.964 6 D CA 1.172 55.189 54.000 0.029 0.000 0.877 6 D CB 0.099 40.911 40.800 0.020 0.000 0.924 6 D HN 0.185 8.535 8.370 0.034 0.041 0.515 7 M N -0.872 118.752 119.600 0.040 0.000 2.248 7 M HA -0.131 4.365 4.480 0.026 0.000 0.337 7 M C -0.834 175.494 176.300 0.046 0.000 1.121 7 M CA 1.201 56.526 55.300 0.042 0.000 1.155 7 M CB 0.822 33.454 32.600 0.054 0.000 1.514 7 M HN -0.659 7.496 8.290 0.046 0.163 0.452 8 I N 1.040 121.627 120.570 0.028 0.000 2.496 8 I HA -0.134 4.163 4.170 -0.008 -0.131 0.285 8 I C 1.566 177.678 176.117 -0.009 0.000 1.080 8 I CA -1.098 60.203 61.300 0.002 0.000 1.404 8 I CB -0.959 37.035 38.000 -0.009 0.000 1.403 8 I HN 0.362 8.586 8.210 0.024 0.000 0.539 9 I N 8.207 128.719 120.570 -0.098 0.000 2.163 9 I HA -0.615 3.421 4.170 -0.223 0.000 0.243 9 I C 1.374 177.360 176.117 -0.218 0.000 1.085 9 I CA 4.942 66.059 61.300 -0.304 0.000 1.347 9 I CB -0.512 37.123 38.000 -0.608 0.000 1.044 9 I HN -0.064 8.086 8.210 -0.101 0.000 0.408 10 A N -1.286 121.444 122.820 -0.150 0.000 1.978 10 A HA -0.412 3.849 4.320 -0.098 0.000 0.220 10 A C 1.526 179.102 177.584 -0.013 0.000 1.170 10 A CA 3.159 55.148 52.037 -0.081 0.000 0.636 10 A CB -0.923 18.038 19.000 -0.065 0.000 0.810 10 A HN -0.261 7.800 8.150 -0.148 0.000 0.448 11 D N -2.059 118.344 120.400 0.004 0.000 2.162 11 D HA -0.201 4.455 4.640 0.028 0.000 0.203 11 D C 2.079 178.429 176.300 0.083 0.000 0.967 11 D CA 2.584 56.605 54.000 0.034 0.000 0.840 11 D CB -0.017 40.796 40.800 0.022 0.000 0.972 11 D HN -0.295 7.934 8.370 -0.013 0.133 0.482 12 V N 0.196 120.191 119.914 0.135 0.000 2.343 12 V HA -0.589 3.660 4.120 0.216 0.000 0.247 12 V C 1.634 177.906 176.094 0.297 0.000 1.051 12 V CA 4.297 66.754 62.300 0.262 0.000 1.036 12 V CB -0.076 32.011 31.823 0.439 0.000 0.654 12 V HN -0.009 8.247 8.190 0.110 0.000 0.451 13 L N -2.402 118.947 121.223 0.211 0.000 2.191 13 L HA -0.231 4.420 4.340 0.206 -0.188 0.212 13 L C 2.755 179.704 176.870 0.131 0.000 1.103 13 L CA 2.459 57.396 54.840 0.162 0.000 0.769 13 L CB -0.661 41.441 42.059 0.070 0.000 0.908 13 L HN -0.315 8.004 8.230 0.149 0.000 0.438 14 Q N -2.617 117.250 119.800 0.110 0.000 2.172 14 Q HA -0.214 4.170 4.340 0.073 0.000 0.200 14 Q C 1.617 177.687 176.000 0.118 0.000 0.964 14 Q CA 2.445 58.301 55.803 0.088 0.000 0.855 14 Q CB -0.531 28.241 28.738 0.055 0.000 0.918 14 Q HN -0.564 7.609 8.270 0.102 0.157 0.444 15 M N -2.685 117.016 119.600 0.168 0.000 2.200 15 M HA -0.215 4.343 4.480 0.131 0.000 0.265 15 M C 0.462 176.967 176.300 0.342 0.000 1.066 15 M CA 2.501 57.930 55.300 0.214 0.000 1.127 15 M CB 1.015 33.709 32.600 0.158 0.000 1.379 15 M HN -0.861 7.428 8.290 0.177 0.107 0.420 16 D N -3.576 117.042 120.400 0.363 0.000 2.878 16 D HA 0.111 4.874 4.640 0.205 0.000 0.211 16 D C -0.676 175.726 176.300 0.170 0.000 1.271 16 D CA -0.556 53.602 54.000 0.265 0.000 0.845 16 D CB 2.727 43.696 40.800 0.281 0.000 1.679 16 D HN -0.392 8.196 8.370 0.363 0.000 0.536 17 R N 4.850 125.418 120.500 0.112 0.000 2.189 17 R HA -0.113 4.274 4.340 0.078 0.000 0.218 17 R C 1.876 178.196 176.300 0.033 0.000 1.074 17 R CA 1.351 57.494 56.100 0.071 0.000 0.991 17 R CB 0.134 30.464 30.300 0.051 0.000 0.883 17 R HN 0.414 8.750 8.270 0.109 0.000 0.457 18 G N -2.276 106.544 108.800 0.034 0.000 2.776 18 G HA2 0.044 3.981 3.960 -0.040 0.000 0.209 18 G HA3 0.044 4.057 3.960 0.088 0.000 0.209 18 G C -0.382 174.303 174.900 -0.359 0.000 1.145 18 G CA 0.721 45.795 45.100 -0.043 0.000 0.791 18 G HN -0.056 8.606 8.290 0.089 -0.318 0.530 19 T N -2.099 112.271 114.554 -0.306 0.000 3.067 19 T HA -0.090 3.694 4.350 -0.943 0.000 0.261 19 T C 1.300 175.892 174.700 -0.179 0.000 1.110 19 T CA 1.290 63.117 62.100 -0.455 0.000 1.113 19 T CB 0.525 69.294 68.868 -0.164 0.000 0.917 19 T HN -0.766 7.333 8.240 -0.094 0.085 0.499 20 A N 2.226 125.066 122.820 0.034 0.000 1.873 20 A HA -0.133 4.445 4.320 0.429 0.000 0.218 20 A C -0.942 176.671 177.584 0.049 0.000 1.193 20 A CA 4.778 56.909 52.037 0.157 0.000 0.629 20 A CB -2.502 16.535 19.000 0.062 0.000 0.826 20 A HN -0.321 7.792 8.150 0.002 0.038 0.447 21 P HA -0.167 4.227 4.420 -0.043 0.000 0.221 21 P C 1.244 178.465 177.300 -0.132 0.000 1.145 21 P CA 2.427 65.475 63.100 -0.087 0.000 0.795 21 P CB -0.643 30.994 31.700 -0.105 0.000 0.775 22 I N -1.216 119.201 120.570 -0.255 0.000 2.233 22 I HA -0.421 3.601 4.170 -0.246 0.000 0.243 22 I C 1.793 177.749 176.117 -0.268 0.000 1.093 22 I CA 3.636 64.736 61.300 -0.334 0.000 1.380 22 I CB -0.232 37.432 38.000 -0.559 0.000 1.067 22 I HN -0.688 7.186 8.210 -0.312 0.149 0.413 23 F N -0.934 118.954 119.950 -0.103 0.000 2.095 23 F HA -0.413 4.078 4.527 -0.060 0.000 0.298 23 F C 2.462 178.222 175.800 -0.067 0.000 1.104 23 F CA 4.386 62.342 58.000 -0.073 0.000 1.232 23 F CB -0.859 38.099 39.000 -0.071 0.000 0.987 23 F HN -0.693 7.420 8.300 -0.312 0.000 0.475 24 I N -1.452 119.185 120.570 0.111 0.000 2.286 24 I HA -0.481 3.718 4.170 0.048 0.000 0.248 24 I C 2.758 178.884 176.117 0.015 0.000 1.115 24 I CA 3.304 64.630 61.300 0.043 0.000 1.392 24 I CB -0.520 37.490 38.000 0.016 0.000 1.065 24 I HN 0.398 8.680 8.210 0.121 0.000 0.418 25 N N 0.684 119.374 118.700 -0.017 0.000 2.104 25 N HA -0.274 4.454 4.740 -0.019 0.000 0.190 25 N C 1.236 176.740 175.510 -0.011 0.000 1.024 25 N CA 2.619 55.653 53.050 -0.028 0.000 0.853 25 N CB -0.093 38.356 38.487 -0.063 0.000 1.008 25 N HN -0.045 8.108 8.380 -0.037 0.206 0.424 26 N N -3.162 115.535 118.700 -0.005 0.000 2.398 26 N HA 0.012 4.755 4.740 0.005 0.000 0.188 26 N C -0.573 174.956 175.510 0.031 0.000 1.122 26 N CA 0.610 53.667 53.050 0.012 0.000 0.866 26 N CB 1.072 39.566 38.487 0.012 0.000 0.970 26 N HN -0.637 7.725 8.380 -0.010 0.011 0.462 27 G N -2.204 106.616 108.800 0.033 0.000 2.138 27 G HA2 -0.323 3.662 3.960 0.043 0.000 0.193 27 G HA3 -0.323 3.664 3.960 0.046 0.000 0.193 27 G C -0.837 174.069 174.900 0.010 0.000 0.998 27 G CA -0.288 44.835 45.100 0.038 0.000 0.668 27 G HN -0.455 7.662 8.290 0.031 0.192 0.516 28 M N -0.820 118.784 119.600 0.007 0.000 2.243 28 M HA 0.068 4.437 4.480 -0.186 0.000 0.341 28 M C -0.719 175.567 176.300 -0.024 0.000 1.130 28 M CA -0.686 54.578 55.300 -0.059 0.000 1.162 28 M CB 0.666 33.270 32.600 0.006 0.000 1.497 28 M HN -0.538 7.780 8.290 0.047 0.000 0.456 29 H N 4.392 123.343 119.070 -0.197 0.000 2.691 29 H HA 0.190 4.713 4.556 -0.055 0.000 0.281 29 H C -0.753 174.524 175.328 -0.084 0.000 1.121 29 H CA -1.525 54.462 56.048 -0.101 0.000 1.254 29 H CB -0.248 29.483 29.762 -0.052 0.000 1.390 29 H HN 0.195 8.370 8.280 -0.175 0.000 0.491 30 C N 4.844 123.964 119.300 -0.299 0.000 2.693 30 C HA -0.057 4.291 4.460 -0.186 0.000 0.393 30 C C -1.066 173.739 174.990 -0.308 0.000 1.348 30 C CA 0.431 59.300 59.018 -0.248 0.000 1.508 30 C CB -0.549 27.087 27.740 -0.173 0.000 2.295 30 C HN 0.465 8.545 8.230 -0.250 0.000 0.605 31 L N 5.774 126.887 121.223 -0.183 0.000 2.465 31 L HA 0.307 4.572 4.340 -0.124 0.000 0.257 31 L C -0.687 176.157 176.870 -0.044 0.000 0.988 31 L CA -0.399 54.379 54.840 -0.104 0.000 0.827 31 L CB 4.032 46.093 42.059 0.003 0.000 1.397 31 L HN 0.150 8.300 8.230 -0.133 0.000 0.410 32 G N 3.387 112.172 108.800 -0.025 0.000 2.843 32 G HA2 -0.049 3.894 3.960 -0.028 0.000 0.275 32 G HA3 -0.049 3.904 3.960 -0.013 0.000 0.275 32 G C -1.093 173.806 174.900 -0.002 0.000 0.709 32 G CA 0.761 45.850 45.100 -0.017 0.000 2.089 32 G HN 0.542 8.818 8.290 -0.024 0.000 0.571 33 C N 1.161 120.459 119.300 -0.003 0.000 3.086 33 C HA 0.341 4.806 4.460 0.008 0.000 0.311 33 C C -1.480 173.507 174.990 -0.005 0.000 1.260 33 C CA -3.425 55.598 59.018 0.009 0.000 1.426 33 C CB 2.133 29.895 27.740 0.037 0.000 1.826 33 C HN 0.061 8.227 8.230 -0.018 0.053 0.474 34 P HA -0.198 4.211 4.420 -0.018 0.000 0.215 34 P C 0.429 177.725 177.300 -0.008 0.000 1.157 34 P CA 2.216 65.311 63.100 -0.008 0.000 0.868 34 P CB 0.253 31.953 31.700 -0.000 0.000 0.788 35 S N -4.396 111.313 115.700 0.014 0.000 2.894 35 S HA -0.123 4.361 4.470 0.022 0.000 0.231 35 S C -0.089 174.519 174.600 0.012 0.000 0.971 35 S CA 1.565 59.784 58.200 0.031 0.000 1.005 35 S CB -0.662 62.581 63.200 0.072 0.000 0.799 35 S HN 0.458 8.782 8.310 0.023 0.000 0.527 36 S N -2.740 112.941 115.700 -0.032 0.000 3.364 36 S HA 0.187 4.590 4.470 -0.112 0.000 0.257 36 S C 0.262 174.773 174.600 -0.149 0.000 1.098 36 S CA 0.140 58.288 58.200 -0.087 0.000 0.888 36 S CB 1.441 64.611 63.200 -0.050 0.000 0.925 36 S HN -0.542 7.606 8.310 -0.032 0.143 0.442 37 M N -0.227 119.303 119.600 -0.116 0.000 2.858 37 M HA 0.257 4.612 4.480 -0.207 0.000 0.255 37 M C 1.362 177.598 176.300 -0.107 0.000 1.336 37 M CA 1.077 56.294 55.300 -0.139 0.000 1.220 37 M CB 2.115 34.653 32.600 -0.103 0.000 1.252 37 M HN -0.130 8.115 8.290 -0.075 0.000 0.538 38 G N -1.184 107.576 108.800 -0.066 0.000 2.394 38 G HA2 -0.183 3.750 3.960 -0.045 0.000 0.215 38 G HA3 -0.183 3.757 3.960 -0.032 0.000 0.215 38 G C 0.432 175.308 174.900 -0.040 0.000 1.165 38 G CA 0.479 45.552 45.100 -0.045 0.000 0.784 38 G HN -0.626 7.630 8.290 -0.056 0.000 0.535 39 E N 0.074 120.251 120.200 -0.038 0.000 2.376 39 E HA 0.155 4.495 4.350 -0.016 0.000 0.254 39 E C -0.373 176.209 176.600 -0.030 0.000 1.213 39 E CA -0.461 55.925 56.400 -0.024 0.000 0.945 39 E CB 0.941 30.634 29.700 -0.012 0.000 1.057 39 E HN -0.073 8.163 8.360 -0.042 0.099 0.479 40 S N -1.617 114.078 115.700 -0.009 0.000 2.593 40 S HA -0.035 4.574 4.470 0.003 -0.137 0.269 40 S C 2.338 176.947 174.600 0.014 0.000 1.334 40 S CA 1.387 59.590 58.200 0.005 0.000 1.015 40 S CB 0.772 63.983 63.200 0.017 0.000 0.912 40 S HN 0.104 8.412 8.310 -0.002 0.000 0.541 41 I N 3.352 123.950 120.570 0.048 0.000 2.118 41 I HA -0.569 3.648 4.170 0.078 0.000 0.241 41 I C 1.847 178.006 176.117 0.071 0.000 1.070 41 I CA 5.015 66.370 61.300 0.091 0.000 1.327 41 I CB -0.439 37.663 38.000 0.171 0.000 1.034 41 I HN 0.574 8.820 8.210 0.060 0.000 0.405 42 E N -0.883 119.353 120.200 0.059 0.000 2.085 42 E HA -0.495 3.887 4.350 0.054 0.000 0.194 42 E C 1.744 178.369 176.600 0.041 0.000 0.994 42 E CA 3.354 59.783 56.400 0.048 0.000 0.801 42 E CB -0.918 28.805 29.700 0.039 0.000 0.743 42 E HN 0.059 8.351 8.360 0.058 0.102 0.453 43 D N 0.805 121.225 120.400 0.033 0.000 2.084 43 D HA -0.274 4.384 4.640 0.030 0.000 0.194 43 D C 1.961 178.283 176.300 0.038 0.000 0.990 43 D CA 3.056 57.073 54.000 0.029 0.000 0.826 43 D CB 0.010 40.821 40.800 0.019 0.000 0.971 43 D HN -0.169 8.126 8.370 0.030 0.094 0.453 44 A N -0.712 122.125 122.820 0.028 0.000 1.930 44 A HA -0.271 4.079 4.320 0.049 0.000 0.217 44 A C 2.138 179.757 177.584 0.058 0.000 1.175 44 A CA 3.100 55.155 52.037 0.030 0.000 0.627 44 A CB -0.526 18.458 19.000 -0.026 0.000 0.815 44 A HN 0.014 8.174 8.150 0.017 0.000 0.443 45 C N -1.081 118.253 119.300 0.057 0.000 2.432 45 C HA -0.396 4.106 4.460 0.071 0.000 0.277 45 C C 2.161 177.203 174.990 0.087 0.000 1.249 45 C CA 4.390 63.451 59.018 0.072 0.000 1.725 45 C CB -0.812 26.968 27.740 0.067 0.000 2.028 45 C HN 0.010 8.270 8.230 0.051 0.000 0.477 46 A N -0.245 122.615 122.820 0.068 0.000 1.948 46 A HA -0.277 4.074 4.320 0.051 0.000 0.220 46 A C 1.901 179.525 177.584 0.066 0.000 1.177 46 A CA 2.954 55.025 52.037 0.057 0.000 0.636 46 A CB -0.712 18.312 19.000 0.041 0.000 0.815 46 A HN 0.001 8.186 8.150 0.059 0.000 0.449 47 V N -0.794 119.177 119.914 0.095 0.000 2.255 47 V HA -0.431 3.714 4.120 0.043 0.000 0.247 47 V C 1.727 177.868 176.094 0.079 0.000 1.051 47 V CA 3.538 65.897 62.300 0.099 0.000 1.018 47 V CB 0.060 31.990 31.823 0.178 0.000 0.641 47 V HN -0.526 7.711 8.190 0.098 0.011 0.445 48 H N -3.915 115.162 119.070 0.011 0.000 2.526 48 H HA 0.105 4.662 4.556 0.001 0.000 0.274 48 H C 0.611 175.946 175.328 0.012 0.000 0.999 48 H CA 0.013 56.067 56.048 0.010 0.000 1.157 48 H CB 0.497 30.269 29.762 0.018 0.000 1.407 48 H HN -0.779 7.705 8.280 0.339 0.000 0.568 49 G N -0.413 108.452 108.800 0.109 0.000 2.249 49 G HA2 -0.393 3.600 3.960 0.054 0.000 0.273 49 G HA3 -0.393 3.597 3.960 0.049 0.000 0.273 49 G C -0.368 174.576 174.900 0.072 0.000 1.036 49 G CA 0.720 45.860 45.100 0.068 0.000 0.824 49 G HN -0.355 7.796 8.290 0.106 0.202 0.504 50 I N -1.915 118.708 120.570 0.089 0.000 2.720 50 I HA -0.098 4.111 4.170 0.065 0.000 0.287 50 I C -0.117 176.032 176.117 0.053 0.000 1.090 50 I CA -0.163 61.180 61.300 0.070 0.000 1.384 50 I CB 0.919 38.962 38.000 0.071 0.000 1.420 50 I HN -0.218 7.939 8.210 0.109 0.119 0.575 51 D N 5.762 126.188 120.400 0.042 0.000 2.508 51 D HA 0.002 4.661 4.640 0.033 0.000 0.224 51 D C 0.195 176.516 176.300 0.035 0.000 1.171 51 D CA -0.181 53.838 54.000 0.033 0.000 1.006 51 D CB -0.649 40.165 40.800 0.024 0.000 1.073 51 D HN 0.263 8.657 8.370 0.040 0.000 0.513 52 A N 5.781 128.627 122.820 0.042 0.000 1.972 52 A HA -0.366 3.989 4.320 0.059 0.000 0.219 52 A C 1.369 178.975 177.584 0.036 0.000 1.169 52 A CA 2.930 54.996 52.037 0.049 0.000 0.635 52 A CB -0.105 18.927 19.000 0.054 0.000 0.810 52 A HN -0.221 7.955 8.150 0.043 0.000 0.446 53 D N -1.877 118.540 120.400 0.028 0.000 2.104 53 D HA -0.304 4.351 4.640 0.024 0.000 0.194 53 D C 2.211 178.520 176.300 0.015 0.000 0.994 53 D CA 3.483 57.496 54.000 0.022 0.000 0.830 53 D CB 0.043 40.855 40.800 0.019 0.000 0.959 53 D HN 0.044 8.458 8.370 0.029 -0.026 0.452 54 K N -0.795 119.612 120.400 0.011 0.000 2.062 54 K HA -0.308 4.013 4.320 0.002 0.000 0.205 54 K C 2.103 178.696 176.600 -0.012 0.000 1.051 54 K CA 3.209 59.497 56.287 0.002 0.000 0.941 54 K CB 0.084 32.584 32.500 0.001 0.000 0.719 54 K HN -0.513 8.033 8.250 0.015 -0.286 0.440 55 L N 1.209 122.426 121.223 -0.010 0.000 1.990 55 L HA -0.294 4.065 4.340 -0.077 -0.065 0.213 55 L C 1.677 178.512 176.870 -0.058 0.000 1.072 55 L CA 3.030 57.844 54.840 -0.042 0.000 0.755 55 L CB -0.378 41.683 42.059 0.003 0.000 0.889 55 L HN -0.065 8.168 8.230 0.006 0.000 0.432 56 V N -1.750 118.162 119.914 -0.005 0.000 2.343 56 V HA -0.666 3.462 4.120 0.013 0.000 0.247 56 V C 1.668 177.771 176.094 0.016 0.000 1.051 56 V CA 4.756 67.065 62.300 0.015 0.000 1.036 56 V CB -0.571 31.275 31.823 0.039 0.000 0.654 56 V HN 0.234 8.432 8.190 0.015 0.000 0.451 57 K N -0.421 119.986 120.400 0.010 0.000 2.032 57 K HA -0.448 3.889 4.320 0.028 0.000 0.209 57 K C 2.333 178.942 176.600 0.014 0.000 1.048 57 K CA 4.185 60.482 56.287 0.017 0.000 0.927 57 K CB -0.416 32.091 32.500 0.010 0.000 0.712 57 K HN -0.705 7.550 8.250 0.008 0.000 0.441 58 E N -0.644 119.545 120.200 -0.018 0.000 2.110 58 E HA -0.326 4.019 4.350 -0.009 0.000 0.193 58 E C 2.712 179.294 176.600 -0.030 0.000 0.988 58 E CA 3.005 59.383 56.400 -0.036 0.000 0.804 58 E CB -0.161 29.486 29.700 -0.088 0.000 0.745 58 E HN -0.319 8.024 8.360 -0.029 0.000 0.458 59 L N -0.686 120.503 121.223 -0.057 0.000 2.012 59 L HA -0.490 3.785 4.340 -0.108 0.000 0.210 59 L C 1.971 178.998 176.870 0.262 0.000 1.073 59 L CA 3.360 58.211 54.840 0.018 0.000 0.748 59 L CB -0.625 41.437 42.059 0.006 0.000 0.891 59 L HN 0.071 8.182 8.230 -0.084 0.069 0.431 60 N N -0.537 118.278 118.700 0.192 0.000 2.013 60 N HA -0.390 4.517 4.740 0.278 0.000 0.195 60 N C 2.408 178.030 175.510 0.186 0.000 1.051 60 N CA 3.801 56.973 53.050 0.203 0.000 0.851 60 N CB -0.139 38.410 38.487 0.103 0.000 1.044 60 N HN 0.033 8.480 8.380 0.112 0.000 0.422 61 E N 0.245 120.513 120.200 0.112 0.000 2.086 61 E HA -0.465 3.921 4.350 0.060 0.000 0.200 61 E C 2.243 178.892 176.600 0.082 0.000 1.012 61 E CA 3.114 59.560 56.400 0.077 0.000 0.812 61 E CB -0.177 29.553 29.700 0.049 0.000 0.743 61 E HN 0.057 8.469 8.360 0.087 0.000 0.453 62 Y N 0.528 120.797 120.300 -0.052 0.000 2.053 62 Y HA -0.499 3.974 4.550 -0.129 0.000 0.277 62 Y C 1.756 177.570 175.900 -0.143 0.000 1.159 62 Y CA 3.619 61.628 58.100 -0.152 0.000 1.125 62 Y CB -0.057 38.227 38.460 -0.293 0.000 0.969 62 Y HN -0.306 8.080 8.280 0.180 0.002 0.492 63 F N -3.131 116.795 119.950 -0.040 0.000 2.134 63 F HA -0.460 3.900 4.527 -0.278 0.000 0.299 63 F C 2.393 178.121 175.800 -0.121 0.000 1.097 63 F CA 4.360 62.285 58.000 -0.125 0.000 1.264 63 F CB -0.301 38.705 39.000 0.010 0.000 1.001 63 F HN -0.453 7.997 8.300 0.250 0.000 0.479 64 E N -2.235 118.038 120.200 0.122 0.000 2.338 64 E HA -0.239 4.343 4.350 0.056 -0.199 0.197 64 E C 1.736 178.331 176.600 -0.008 0.000 1.007 64 E CA 1.931 58.363 56.400 0.052 0.000 0.849 64 E CB -0.413 29.320 29.700 0.055 0.000 0.774 64 E HN -0.030 8.432 8.360 0.170 0.000 0.506 65 K N -2.078 118.288 120.400 -0.057 0.000 2.031 65 K HA -0.141 4.147 4.320 -0.053 0.000 0.205 65 K C 1.954 178.487 176.600 -0.112 0.000 1.049 65 K CA 1.928 58.162 56.287 -0.088 0.000 0.939 65 K CB -0.040 32.387 32.500 -0.121 0.000 0.717 65 K HN -0.083 8.009 8.250 -0.064 0.120 0.438 66 K N -0.213 120.082 120.400 -0.176 0.000 2.097 66 K HA -0.310 3.918 4.320 -0.152 0.000 0.206 66 K C 2.623 179.186 176.600 -0.062 0.000 1.049 66 K CA 3.491 59.689 56.287 -0.150 0.000 0.933 66 K CB -0.212 32.167 32.500 -0.201 0.000 0.717 66 K HN -0.524 7.500 8.250 -0.246 0.079 0.442 67 E N -2.780 117.403 120.200 -0.027 0.000 2.401 67 E HA -0.232 4.117 4.350 -0.002 0.000 0.199 67 E C 1.273 177.864 176.600 -0.014 0.000 1.023 67 E CA 2.339 58.736 56.400 -0.006 0.000 0.859 67 E CB -0.279 29.428 29.700 0.011 0.000 0.780 67 E HN -0.311 8.036 8.360 -0.021 0.000 0.523 68 V N -1.619 118.280 119.914 -0.026 0.000 2.627 68 V HA -0.172 3.939 4.120 -0.016 0.000 0.239 68 V C 1.232 177.310 176.094 -0.027 0.000 1.077 68 V CA 2.191 64.477 62.300 -0.023 0.000 1.103 68 V CB 0.765 32.574 31.823 -0.023 0.000 0.802 68 V HN -0.432 7.544 8.190 -0.037 0.191 0.482 69 L N -0.079 121.120 121.223 -0.040 0.000 1.989 69 L HA -0.298 4.023 4.340 -0.032 0.000 0.211 69 L C 1.091 177.942 176.870 -0.031 0.000 1.071 69 L CA 2.358 57.174 54.840 -0.040 0.000 0.749 69 L CB 0.001 42.025 42.059 -0.057 0.000 0.890 69 L HN -0.115 8.084 8.230 -0.052 0.000 0.431 70 E N 0.000 120.180 120.200 -0.034 0.000 2.725 70 E HA 0.000 4.337 4.350 -0.021 0.000 0.291 70 E CA 0.000 56.386 56.400 -0.023 0.000 0.976 70 E CB 0.000 29.688 29.700 -0.021 0.000 0.812 70 E HN 0.000 8.334 8.360 -0.043 0.000 0.440