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 2i18_1_A DATA FIRST_RESID 1 DATA SEQUENCE SDDKIGLKVL YKLMDVDGDG KLTKEEVTSF FKKHGIEKVA EQVMKADANG DATA SEQUENCE DGYITLEEFL EFSL 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 4.482 4.470 0.021 0.000 0.327 1 S C 0.000 174.608 174.600 0.013 0.000 1.055 1 S CA 0.000 58.209 58.200 0.015 0.000 1.107 1 S CB 0.000 63.209 63.200 0.014 0.000 0.593 2 D N 2.345 122.750 120.400 0.009 0.000 2.280 2 D HA -0.245 4.403 4.640 0.012 0.000 0.206 2 D C 1.214 177.511 176.300 -0.006 0.000 0.988 2 D CA 2.647 56.650 54.000 0.006 0.000 0.886 2 D CB -0.616 40.186 40.800 0.004 0.000 0.914 2 D HN 0.301 8.676 8.370 0.008 0.000 0.473 3 D N -2.126 118.267 120.400 -0.011 0.000 2.200 3 D HA -0.297 4.324 4.640 -0.030 0.000 0.192 3 D C 0.395 176.653 176.300 -0.069 0.000 1.008 3 D CA 2.422 56.403 54.000 -0.032 0.000 0.872 3 D CB 0.029 40.816 40.800 -0.023 0.000 0.923 3 D HN 0.089 8.488 8.370 -0.004 -0.031 0.447 4 K N -6.057 114.315 120.400 -0.047 0.000 3.171 4 K HA 0.053 4.326 4.320 -0.077 0.000 0.146 4 K C -0.226 176.408 176.600 0.056 0.000 1.007 4 K CA -0.529 55.717 56.287 -0.068 0.000 1.059 4 K CB 0.358 32.690 32.500 -0.280 0.000 0.669 4 K HN -0.229 7.919 8.250 -0.010 0.096 0.379 5 I N 0.831 121.430 120.570 0.048 0.000 2.099 5 I HA -0.392 3.821 4.170 0.071 0.000 0.239 5 I C 0.480 176.650 176.117 0.088 0.000 1.066 5 I CA 2.122 63.460 61.300 0.064 0.000 1.324 5 I CB 0.276 38.299 38.000 0.039 0.000 1.037 5 I HN 0.083 8.197 8.210 0.025 0.111 0.401 6 G N -1.614 107.234 108.800 0.080 0.000 2.424 6 G HA2 -0.291 3.715 3.960 0.077 0.000 0.214 6 G HA3 -0.291 3.713 3.960 0.073 0.000 0.214 6 G C 1.225 176.220 174.900 0.159 0.000 1.202 6 G CA 1.973 47.128 45.100 0.092 0.000 0.793 6 G HN 0.188 8.514 8.290 0.060 0.000 0.534 7 L N 0.129 121.463 121.223 0.185 0.000 2.103 7 L HA -0.426 4.089 4.340 0.291 0.000 0.215 7 L C 1.794 179.012 176.870 0.581 0.000 1.080 7 L CA 3.354 58.390 54.840 0.327 0.000 0.764 7 L CB -0.323 41.866 42.059 0.217 0.000 0.890 7 L HN -0.012 8.291 8.230 0.122 0.000 0.435 8 K N -1.167 119.560 120.400 0.545 0.000 2.031 8 K HA -0.252 4.595 4.320 0.879 0.000 0.205 8 K C 2.142 178.863 176.600 0.201 0.000 1.049 8 K CA 3.095 59.712 56.287 0.549 0.000 0.939 8 K CB -0.236 32.524 32.500 0.432 0.000 0.717 8 K HN -0.261 8.084 8.250 0.352 0.117 0.438 9 V N 1.063 121.060 119.914 0.139 0.000 2.220 9 V HA -0.504 3.618 4.120 0.003 0.000 0.250 9 V C 2.533 178.648 176.094 0.036 0.000 1.056 9 V CA 4.473 66.803 62.300 0.050 0.000 1.016 9 V CB -0.601 31.251 31.823 0.049 0.000 0.639 9 V HN -0.120 7.979 8.190 0.156 0.184 0.446 10 L N -1.587 119.690 121.223 0.091 0.000 1.989 10 L HA -0.418 3.945 4.340 0.039 0.000 0.211 10 L C 2.037 178.959 176.870 0.087 0.000 1.071 10 L CA 3.776 58.664 54.840 0.080 0.000 0.749 10 L CB -0.559 41.560 42.059 0.099 0.000 0.890 10 L HN 0.033 8.336 8.230 0.122 0.000 0.431 11 Y N -0.408 119.895 120.300 0.004 0.000 2.053 11 Y HA -0.579 3.933 4.550 -0.064 0.000 0.277 11 Y C 1.733 177.532 175.900 -0.168 0.000 1.159 11 Y CA 2.000 60.041 58.100 -0.098 0.000 1.125 11 Y CB -0.773 37.549 38.460 -0.229 0.000 0.969 11 Y HN -0.208 8.160 8.280 0.327 0.109 0.492 12 K N -1.369 118.699 120.400 -0.554 0.000 2.160 12 K HA -0.318 3.406 4.320 -0.994 0.000 0.206 12 K C 1.877 178.273 176.600 -0.339 0.000 1.047 12 K CA 2.817 58.722 56.287 -0.637 0.000 0.930 12 K CB -0.646 31.586 32.500 -0.446 0.000 0.720 12 K HN 0.504 8.412 8.250 -0.350 0.133 0.450 13 L N -2.395 118.703 121.223 -0.209 0.000 2.270 13 L HA -0.051 4.194 4.340 -0.158 0.000 0.210 13 L C 1.271 177.966 176.870 -0.291 0.000 1.104 13 L CA 1.163 55.904 54.840 -0.164 0.000 0.804 13 L CB -0.189 41.831 42.059 -0.064 0.000 0.937 13 L HN -0.064 7.951 8.230 -0.146 0.128 0.450 14 M N -0.497 118.902 119.600 -0.335 0.000 2.115 14 M HA -0.220 3.502 4.480 -1.264 0.000 0.261 14 M C 0.203 176.034 176.300 -0.782 0.000 1.079 14 M CA 2.092 56.956 55.300 -0.727 0.000 1.143 14 M CB 0.851 33.271 32.600 -0.300 0.000 1.332 14 M HN -0.060 7.859 8.290 -0.182 0.262 0.421 15 D N 0.121 120.326 120.400 -0.325 0.000 2.659 15 D HA -0.267 4.448 4.640 -0.140 -0.160 0.275 15 D C 0.660 176.793 176.300 -0.279 0.000 1.407 15 D CA 1.611 55.479 54.000 -0.219 0.000 1.033 15 D CB -0.356 40.347 40.800 -0.161 0.000 1.139 15 D HN -0.061 8.109 8.370 -0.164 0.102 0.565 16 V N 4.657 124.407 119.914 -0.272 0.000 3.570 16 V HA 0.004 4.040 4.120 -0.139 0.000 0.257 16 V C -0.026 176.042 176.094 -0.044 0.000 1.272 16 V CA -0.546 61.668 62.300 -0.144 0.000 1.079 16 V CB 1.555 33.346 31.823 -0.053 0.000 0.829 16 V HN 0.151 8.299 8.190 -0.259 -0.114 0.454 17 D N 0.819 121.199 120.400 -0.034 0.000 2.380 17 D HA -0.232 4.421 4.640 0.021 0.000 0.198 17 D C 0.435 176.722 176.300 -0.022 0.000 1.027 17 D CA 2.234 56.230 54.000 -0.007 0.000 0.880 17 D CB 0.632 41.426 40.800 -0.010 0.000 1.064 17 D HN 0.150 8.930 8.370 -0.052 -0.441 0.465 18 G N -0.663 108.109 108.800 -0.047 0.000 2.927 18 G HA2 -0.039 3.887 3.960 -0.057 0.000 0.234 18 G HA3 -0.039 3.901 3.960 -0.034 0.000 0.234 18 G C -1.776 173.085 174.900 -0.065 0.000 3.444 18 G CA -0.463 44.607 45.100 -0.050 0.000 0.715 18 G HN 0.068 8.321 8.290 -0.061 0.000 0.422 19 D N -1.069 119.275 120.400 -0.094 0.000 1.903 19 D HA 0.044 4.625 4.640 -0.098 0.000 0.387 19 D C 0.195 176.406 176.300 -0.148 0.000 1.124 19 D CA -0.040 53.886 54.000 -0.123 0.000 1.078 19 D CB 2.237 42.937 40.800 -0.167 0.000 1.882 19 D HN -0.653 7.656 8.370 -0.102 0.000 0.529 20 G N -1.219 107.488 108.800 -0.155 0.000 2.229 20 G HA2 -0.307 3.799 3.960 -0.176 0.000 0.189 20 G HA3 -0.307 3.561 3.960 -0.154 0.000 0.189 20 G C -1.106 173.729 174.900 -0.108 0.000 1.000 20 G CA -0.046 44.961 45.100 -0.156 0.000 0.663 20 G HN -0.170 8.240 8.290 -0.141 -0.204 0.493 21 K N -0.266 120.015 120.400 -0.200 0.000 2.110 21 K HA 0.362 4.746 4.320 -0.068 -0.105 0.263 21 K C -1.463 175.098 176.600 -0.064 0.000 0.975 21 K CA -2.328 53.812 56.287 -0.246 0.000 0.895 21 K CB 1.626 33.518 32.500 -1.014 0.000 1.060 21 K HN -0.497 7.541 8.250 -0.269 0.050 0.448 22 L N 4.080 125.245 121.223 -0.096 0.000 2.315 22 L HA 0.267 4.592 4.340 -0.025 0.000 0.278 22 L C -0.501 176.340 176.870 -0.048 0.000 1.088 22 L CA -1.185 53.555 54.840 -0.166 0.000 0.899 22 L CB -0.229 41.409 42.059 -0.701 0.000 1.277 22 L HN 0.727 8.731 8.230 -0.184 0.116 0.431 23 T N 1.925 116.504 114.554 0.042 0.000 2.902 23 T HA 0.331 4.743 4.350 0.103 0.000 0.280 23 T C 0.505 175.218 174.700 0.022 0.000 0.992 23 T CA -1.848 60.303 62.100 0.085 0.000 1.015 23 T CB 2.978 71.934 68.868 0.147 0.000 1.044 23 T HN -0.363 8.084 8.240 0.036 -0.185 0.520 24 K N 3.221 123.622 120.400 0.002 0.000 1.969 24 K HA -0.434 3.847 4.320 -0.064 0.000 0.216 24 K C 1.872 178.482 176.600 0.017 0.000 1.048 24 K CA 4.625 60.899 56.287 -0.023 0.000 0.948 24 K CB -0.208 32.273 32.500 -0.032 0.000 0.726 24 K HN 0.513 8.767 8.250 0.006 0.000 0.442 25 E N -1.798 118.420 120.200 0.030 0.000 2.113 25 E HA -0.427 3.946 4.350 0.037 0.000 0.210 25 E C 2.263 178.907 176.600 0.073 0.000 1.040 25 E CA 3.858 60.285 56.400 0.044 0.000 0.847 25 E CB -0.657 29.067 29.700 0.041 0.000 0.755 25 E HN 0.124 8.499 8.360 0.024 0.000 0.459 26 E N -1.157 119.090 120.200 0.079 0.000 2.110 26 E HA -0.315 4.101 4.350 0.109 0.000 0.193 26 E C 2.379 179.088 176.600 0.183 0.000 0.988 26 E CA 2.857 59.321 56.400 0.107 0.000 0.804 26 E CB 0.037 29.779 29.700 0.069 0.000 0.745 26 E HN -0.575 7.825 8.360 0.067 0.000 0.458 27 V N 0.933 120.950 119.914 0.172 0.000 2.221 27 V HA -0.395 4.076 4.120 0.584 0.000 0.240 27 V C 2.038 178.368 176.094 0.393 0.000 1.041 27 V CA 4.283 66.778 62.300 0.326 0.000 0.991 27 V CB -0.325 31.484 31.823 -0.023 0.000 0.634 27 V HN 0.471 8.483 8.190 0.094 0.235 0.450 28 T N 1.736 116.383 114.554 0.155 0.000 2.751 28 T HA -0.448 3.999 4.350 0.162 0.000 0.268 28 T C 2.888 177.679 174.700 0.152 0.000 1.045 28 T CA 4.431 66.612 62.100 0.136 0.000 1.142 28 T CB -0.894 68.005 68.868 0.052 0.000 0.851 28 T HN 0.228 8.408 8.240 0.057 0.094 0.474 29 S N 2.141 117.932 115.700 0.152 0.000 2.348 29 S HA -0.259 4.250 4.470 0.065 0.000 0.221 29 S C 1.031 175.690 174.600 0.099 0.000 1.033 29 S CA 3.682 61.950 58.200 0.114 0.000 1.010 29 S CB 0.064 63.338 63.200 0.124 0.000 0.891 29 S HN -0.297 8.003 8.310 0.158 0.105 0.442 30 F N -0.289 119.663 119.950 0.004 0.000 2.293 30 F HA -0.150 4.280 4.527 -0.161 0.000 0.297 30 F C 1.656 177.243 175.800 -0.354 0.000 1.089 30 F CA 3.276 61.184 58.000 -0.152 0.000 1.377 30 F CB 0.949 39.863 39.000 -0.143 0.000 1.051 30 F HN -0.527 7.938 8.300 0.383 0.065 0.511 31 F N -0.993 118.938 119.950 -0.031 0.000 2.558 31 F HA -0.081 4.260 4.527 -0.309 0.000 0.298 31 F C 1.633 177.376 175.800 -0.095 0.000 1.119 31 F CA 2.231 60.172 58.000 -0.097 0.000 1.451 31 F CB -0.100 38.934 39.000 0.058 0.000 1.091 31 F HN 1.128 9.587 8.300 0.501 0.142 0.563 32 K N -1.437 119.007 120.400 0.074 0.000 2.242 32 K HA -0.385 3.937 4.320 0.069 0.040 0.206 32 K C 0.841 177.435 176.600 -0.009 0.000 1.045 32 K CA 2.533 58.837 56.287 0.029 0.000 0.930 32 K CB -0.519 31.979 32.500 -0.003 0.000 0.726 32 K HN 0.122 8.192 8.250 0.088 0.233 0.462 33 K N -4.260 116.077 120.400 -0.105 0.000 2.128 33 K HA -0.062 4.240 4.320 -0.029 0.000 0.202 33 K C 0.990 177.639 176.600 0.081 0.000 1.050 33 K CA 1.169 57.414 56.287 -0.070 0.000 0.966 33 K CB 0.860 33.258 32.500 -0.170 0.000 0.759 33 K HN -0.735 7.344 8.250 -0.233 0.032 0.454 34 H N -1.888 117.197 119.070 0.025 0.000 2.143 34 H HA -0.100 4.475 4.556 0.031 0.000 0.226 34 H C 0.866 176.275 175.328 0.134 0.000 1.599 34 H CA 0.160 56.250 56.048 0.070 0.000 1.407 34 H CB 0.362 30.153 29.762 0.048 0.000 1.770 34 H HN -0.599 7.452 8.280 -0.249 0.079 0.635 35 G N -1.153 107.882 108.800 0.392 0.000 4.125 35 G HA2 0.170 4.234 3.960 0.173 0.000 0.301 35 G HA3 0.170 4.257 3.960 0.212 0.000 0.301 35 G C -0.046 174.990 174.900 0.226 0.000 1.273 35 G CA -0.678 44.570 45.100 0.246 0.000 1.095 35 G HN 0.176 8.798 8.290 0.554 0.000 0.582 36 I N 1.576 122.299 120.570 0.254 0.000 2.285 36 I HA -0.502 3.756 4.170 0.147 0.000 0.253 36 I C 0.456 176.605 176.117 0.053 0.000 1.104 36 I CA 3.008 64.402 61.300 0.157 0.000 1.372 36 I CB 0.102 38.189 38.000 0.145 0.000 1.057 36 I HN -0.457 7.851 8.210 0.278 0.069 0.431 37 E N 0.083 120.321 120.200 0.064 0.000 1.999 37 E HA -0.452 3.911 4.350 0.021 0.000 0.194 37 E C 1.717 178.328 176.600 0.019 0.000 0.995 37 E CA 3.520 59.941 56.400 0.034 0.000 0.825 37 E CB -0.537 29.186 29.700 0.039 0.000 0.777 37 E HN 0.264 8.655 8.360 0.089 0.023 0.459 38 K N -0.604 119.818 120.400 0.037 0.000 2.152 38 K HA -0.261 4.069 4.320 0.017 0.000 0.206 38 K C 2.486 179.086 176.600 -0.000 0.000 1.048 38 K CA 2.943 59.246 56.287 0.027 0.000 0.933 38 K CB -0.506 32.022 32.500 0.046 0.000 0.721 38 K HN -0.032 8.252 8.250 0.057 0.000 0.447 39 V N -0.400 119.505 119.914 -0.014 0.000 2.453 39 V HA -0.459 3.594 4.120 -0.110 0.000 0.247 39 V C 1.466 177.454 176.094 -0.178 0.000 1.048 39 V CA 3.811 66.026 62.300 -0.142 0.000 1.049 39 V CB -0.254 31.386 31.823 -0.305 0.000 0.672 39 V HN 0.751 8.821 8.190 0.034 0.140 0.457 40 A N 1.014 123.766 122.820 -0.114 0.000 1.883 40 A HA -0.370 3.873 4.320 -0.129 0.000 0.217 40 A C 1.740 179.284 177.584 -0.068 0.000 1.186 40 A CA 3.513 55.494 52.037 -0.092 0.000 0.624 40 A CB -0.932 18.041 19.000 -0.045 0.000 0.822 40 A HN 0.516 8.396 8.150 -0.066 0.231 0.444 41 E N -1.258 118.916 120.200 -0.043 0.000 2.031 41 E HA -0.399 3.937 4.350 -0.024 0.000 0.193 41 E C 2.355 178.936 176.600 -0.031 0.000 0.994 41 E CA 3.277 59.660 56.400 -0.027 0.000 0.800 41 E CB -0.165 29.528 29.700 -0.012 0.000 0.752 41 E HN -0.283 8.057 8.360 -0.034 0.000 0.447 42 Q N -1.127 118.651 119.800 -0.037 0.000 2.124 42 Q HA -0.264 4.069 4.340 -0.010 0.000 0.202 42 Q C 3.077 179.048 176.000 -0.049 0.000 0.977 42 Q CA 2.948 58.733 55.803 -0.030 0.000 0.850 42 Q CB -0.016 28.708 28.738 -0.023 0.000 0.901 42 Q HN -0.292 7.954 8.270 -0.039 0.000 0.429 43 V N 1.318 121.173 119.914 -0.098 0.000 2.358 43 V HA -0.416 3.633 4.120 -0.118 0.000 0.246 43 V C 1.853 177.902 176.094 -0.076 0.000 1.047 43 V CA 3.628 65.855 62.300 -0.121 0.000 1.035 43 V CB -0.685 31.017 31.823 -0.200 0.000 0.658 43 V HN 0.754 8.668 8.190 -0.121 0.203 0.452 44 M N -0.095 119.469 119.600 -0.060 0.000 2.108 44 M HA -0.568 3.887 4.480 -0.042 0.000 0.261 44 M C 2.153 178.444 176.300 -0.016 0.000 1.066 44 M CA 4.639 59.917 55.300 -0.037 0.000 1.107 44 M CB -0.310 32.273 32.600 -0.029 0.000 1.356 44 M HN 0.446 8.505 8.290 -0.065 0.192 0.406 45 K N -3.304 117.092 120.400 -0.006 0.000 2.365 45 K HA -0.117 4.214 4.320 0.017 0.000 0.197 45 K C 1.349 177.978 176.600 0.048 0.000 1.042 45 K CA 1.597 57.894 56.287 0.018 0.000 0.987 45 K CB -0.196 32.314 32.500 0.017 0.000 0.779 45 K HN -0.276 7.966 8.250 -0.014 0.000 0.484 46 A N 0.024 122.860 122.820 0.028 0.000 1.841 46 A HA -0.165 4.236 4.320 0.136 0.000 0.214 46 A C 1.543 179.160 177.584 0.055 0.000 1.195 46 A CA 1.981 54.046 52.037 0.047 0.000 0.611 46 A CB -0.047 18.928 19.000 -0.042 0.000 0.835 46 A HN -0.181 7.710 8.150 -0.008 0.254 0.443 47 D N -0.252 120.138 120.400 -0.015 0.000 2.160 47 D HA -0.359 4.240 4.640 -0.068 0.000 0.189 47 D C 0.925 177.267 176.300 0.069 0.000 1.003 47 D CA 3.322 57.311 54.000 -0.017 0.000 0.846 47 D CB 0.086 40.861 40.800 -0.041 0.000 0.949 47 D HN -0.094 8.251 8.370 -0.040 0.000 0.446 48 A N -3.446 119.410 122.820 0.061 0.000 2.550 48 A HA -0.316 4.027 4.320 0.038 0.000 0.298 48 A C -1.042 176.579 177.584 0.062 0.000 1.485 48 A CA 1.167 53.246 52.037 0.069 0.000 0.780 48 A CB -1.603 17.461 19.000 0.107 0.000 1.045 48 A HN -0.115 8.055 8.150 0.034 0.000 0.423 49 N N -3.148 115.567 118.700 0.025 0.000 2.271 49 N HA 0.142 4.893 4.740 0.018 0.000 0.267 49 N C 0.494 175.994 175.510 -0.018 0.000 0.987 49 N CA 0.396 53.450 53.050 0.007 0.000 0.824 49 N CB 1.183 39.668 38.487 -0.004 0.000 1.775 49 N HN -0.037 8.356 8.380 0.007 -0.008 0.728 50 G N -1.354 107.428 108.800 -0.031 0.000 4.366 50 G HA2 -0.153 3.792 3.960 -0.025 0.000 0.194 50 G HA3 -0.153 3.784 3.960 -0.039 0.000 0.194 50 G C -1.491 173.381 174.900 -0.047 0.000 1.275 50 G CA 0.585 45.664 45.100 -0.036 0.000 0.847 50 G HN -0.633 7.804 8.290 -0.034 -0.168 0.299 51 D N 0.966 121.322 120.400 -0.074 0.000 3.496 51 D HA 0.062 4.689 4.640 -0.070 -0.029 0.225 51 D C -0.881 175.334 176.300 -0.142 0.000 1.490 51 D CA 0.575 54.526 54.000 -0.082 0.000 1.147 51 D CB 0.262 41.029 40.800 -0.056 0.000 1.335 51 D HN -0.306 8.004 8.370 -0.094 0.004 0.720 52 G N -0.697 107.980 108.800 -0.204 0.000 3.099 52 G HA2 0.467 4.113 3.960 -0.523 0.000 0.151 52 G HA3 0.467 4.115 3.960 -0.520 0.000 0.151 52 G C -2.222 172.487 174.900 -0.317 0.000 1.265 52 G CA -0.542 44.297 45.100 -0.435 0.000 0.981 52 G HN 0.347 9.167 8.290 -0.159 -0.626 0.601 53 Y N -5.768 114.490 120.300 -0.069 0.000 2.655 53 Y HA 0.529 5.096 4.550 -0.130 -0.094 0.336 53 Y C -1.903 173.897 175.900 -0.166 0.000 1.154 53 Y CA -3.258 54.775 58.100 -0.112 0.000 1.055 53 Y CB 2.019 40.432 38.460 -0.078 0.000 1.295 53 Y HN -0.157 7.611 8.280 -0.853 0.000 0.465 54 I N 2.800 123.359 120.570 -0.017 0.000 2.287 54 I HA 0.156 4.244 4.170 -0.137 0.000 0.290 54 I C -0.616 175.362 176.117 -0.231 0.000 1.069 54 I CA -1.235 59.926 61.300 -0.232 0.000 1.237 54 I CB 0.761 38.467 38.000 -0.491 0.000 1.418 54 I HN 0.841 8.872 8.210 -0.099 0.119 0.481 55 T N 5.002 119.577 114.554 0.034 0.000 2.907 55 T HA 0.626 5.051 4.350 0.125 0.000 0.284 55 T C 1.469 176.288 174.700 0.199 0.000 1.004 55 T CA -2.140 60.022 62.100 0.103 0.000 1.063 55 T CB 2.543 71.468 68.868 0.096 0.000 0.992 55 T HN -0.216 8.092 8.240 0.113 0.000 0.483 56 L N 3.608 124.978 121.223 0.244 0.000 2.103 56 L HA -0.511 4.090 4.340 0.435 0.000 0.215 56 L C 1.687 178.701 176.870 0.241 0.000 1.080 56 L CA 5.244 60.244 54.840 0.266 0.000 0.764 56 L CB -1.090 41.029 42.059 0.099 0.000 0.890 56 L HN 0.523 8.862 8.230 0.182 0.000 0.435 57 E N -2.166 118.136 120.200 0.170 0.000 2.047 57 E HA -0.417 4.017 4.350 0.140 0.000 0.191 57 E C 2.127 178.844 176.600 0.195 0.000 0.987 57 E CA 2.516 59.009 56.400 0.154 0.000 0.799 57 E CB -1.071 28.700 29.700 0.118 0.000 0.752 57 E HN -0.123 8.313 8.360 0.136 0.005 0.449 58 E N 0.187 120.509 120.200 0.203 0.000 2.152 58 E HA -0.253 4.257 4.350 0.268 0.000 0.192 58 E C 2.351 179.101 176.600 0.250 0.000 0.983 58 E CA 2.449 58.980 56.400 0.218 0.000 0.818 58 E CB -0.081 29.692 29.700 0.122 0.000 0.758 58 E HN -0.608 7.778 8.360 0.183 0.084 0.467 59 F N -0.071 119.893 119.950 0.024 0.000 2.186 59 F HA -0.260 4.199 4.527 -0.113 0.000 0.299 59 F C 1.819 177.687 175.800 0.115 0.000 1.090 59 F CA 3.138 61.147 58.000 0.015 0.000 1.307 59 F CB 0.227 39.280 39.000 0.088 0.000 1.019 59 F HN 0.734 9.033 8.300 0.370 0.222 0.489 60 L N -3.282 118.091 121.223 0.249 0.000 2.270 60 L HA -0.315 4.075 4.340 0.083 0.000 0.210 60 L C 1.814 178.767 176.870 0.139 0.000 1.104 60 L CA 2.550 57.477 54.840 0.145 0.000 0.804 60 L CB -0.355 41.788 42.059 0.139 0.000 0.937 60 L HN -0.000 8.407 8.230 0.295 0.000 0.450 61 E N 0.224 120.544 120.200 0.201 0.000 2.152 61 E HA -0.277 4.146 4.350 0.121 0.000 0.192 61 E C 1.681 178.404 176.600 0.205 0.000 0.983 61 E CA 2.848 59.363 56.400 0.191 0.000 0.818 61 E CB -0.088 29.746 29.700 0.223 0.000 0.758 61 E HN -0.277 8.010 8.360 0.238 0.216 0.467 62 F N -1.414 118.542 119.950 0.010 0.000 2.325 62 F HA -0.172 4.349 4.527 -0.009 0.000 0.299 62 F C 1.658 177.424 175.800 -0.056 0.000 1.090 62 F CA 2.756 60.743 58.000 -0.022 0.000 1.392 62 F CB 0.257 39.240 39.000 -0.029 0.000 1.053 62 F HN -0.145 8.456 8.300 0.502 0.000 0.521 63 S N -2.593 113.165 115.700 0.097 0.000 2.436 63 S HA -0.108 4.359 4.470 -0.005 0.000 0.228 63 S C 0.238 174.841 174.600 0.004 0.000 1.014 63 S CA 1.466 59.670 58.200 0.007 0.000 0.950 63 S CB 0.724 63.900 63.200 -0.040 0.000 0.784 63 S HN -0.517 7.748 8.310 0.114 0.114 0.504 64 L N 0.000 121.235 121.223 0.021 0.000 2.949 64 L HA 0.000 4.342 4.340 0.004 0.000 0.249 64 L CA 0.000 54.845 54.840 0.008 0.000 0.813 64 L CB 0.000 42.073 42.059 0.023 0.000 0.961 64 L HN 0.000 8.139 8.230 0.050 0.121 0.502