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 1cok_7_A DATA FIRST_RESID 1 DATA SEQUENCE YHADPSLVSF LTGLGCPNCI EYFTSQGLQS IYHLQNLTIE DLGALKIPEQ DATA SEQUENCE YRMTIWRGLQ DLKQGHDY 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 Y HA 0.000 4.509 4.550 -0.068 0.000 0.201 1 Y C 0.000 175.929 175.900 0.048 0.000 1.272 1 Y CA 0.000 58.077 58.100 -0.038 0.000 1.940 1 Y CB 0.000 38.409 38.460 -0.086 0.000 1.050 2 H N -0.634 118.601 119.070 0.274 0.000 4.529 2 H HA -0.245 4.385 4.556 0.124 0.000 0.251 2 H C -1.365 174.020 175.328 0.095 0.000 0.542 2 H CA -0.372 55.755 56.048 0.133 0.000 0.689 2 H CB 0.632 30.442 29.762 0.080 0.000 0.952 2 H HN 0.158 8.606 8.280 0.280 0.000 0.325 3 A N 1.251 124.217 122.820 0.243 0.000 2.561 3 A HA -0.193 4.200 4.320 0.122 0.000 0.251 3 A C -1.055 176.597 177.584 0.113 0.000 1.062 3 A CA 0.979 53.098 52.037 0.137 0.000 0.761 3 A CB 0.285 19.343 19.000 0.097 0.000 0.986 3 A HN 0.095 8.413 8.150 0.281 0.000 0.510 4 D N 1.923 122.382 120.400 0.097 0.000 2.034 4 D HA -0.013 4.676 4.640 0.082 0.000 0.239 4 D C -0.481 175.867 176.300 0.081 0.000 1.437 4 D CA 1.064 55.115 54.000 0.085 0.000 1.115 4 D CB -0.337 40.514 40.800 0.084 0.000 2.733 4 D HN -0.002 8.423 8.370 0.091 0.000 0.258 5 P HA 0.038 4.496 4.420 0.064 0.000 0.223 5 P C 0.294 177.651 177.300 0.096 0.000 1.151 5 P CA 1.143 64.282 63.100 0.065 0.000 0.787 5 P CB 0.060 31.781 31.700 0.035 0.000 0.788 6 S N -0.737 115.017 115.700 0.091 0.000 3.811 6 S HA -0.111 4.450 4.470 0.151 0.000 0.205 6 S C -0.969 173.739 174.600 0.180 0.000 1.445 6 S CA 0.164 58.425 58.200 0.101 0.000 1.097 6 S CB -1.672 61.514 63.200 -0.023 0.000 1.350 6 S HN -0.095 8.216 8.310 0.074 0.043 0.471 7 L N -2.121 119.238 121.223 0.227 0.000 1.465 7 L HA 0.127 4.652 4.340 0.308 0.000 0.144 7 L C -0.469 176.529 176.870 0.213 0.000 1.333 7 L CA 2.770 57.755 54.840 0.242 0.000 1.203 7 L CB 0.226 42.397 42.059 0.187 0.000 2.504 7 L HN 0.017 8.282 8.230 0.200 0.085 0.485 8 V N 1.130 121.135 119.914 0.152 0.000 2.427 8 V HA -0.427 3.752 4.120 0.099 0.000 0.248 8 V C 1.725 177.876 176.094 0.094 0.000 1.051 8 V CA 4.510 66.874 62.300 0.106 0.000 1.048 8 V CB -0.551 31.315 31.823 0.072 0.000 0.666 8 V HN -0.075 8.198 8.190 0.137 0.000 0.456 9 S N 1.226 116.995 115.700 0.115 0.000 2.400 9 S HA -0.366 4.113 4.470 0.015 0.000 0.232 9 S C 1.826 176.449 174.600 0.040 0.000 1.025 9 S CA 3.428 61.669 58.200 0.068 0.000 0.993 9 S CB -0.325 62.926 63.200 0.086 0.000 0.808 9 S HN -0.608 7.784 8.310 0.136 0.000 0.478 10 F N 1.370 121.343 119.950 0.039 0.000 2.262 10 F HA -0.049 4.476 4.527 -0.002 0.000 0.292 10 F C 1.419 177.205 175.800 -0.023 0.000 1.081 10 F CA 2.948 60.955 58.000 0.012 0.000 1.355 10 F CB 0.616 39.633 39.000 0.027 0.000 1.069 10 F HN -0.532 7.879 8.300 0.368 0.111 0.506 11 L N -0.563 120.771 121.223 0.185 0.000 1.997 11 L HA -0.495 3.888 4.340 0.072 0.000 0.216 11 L C 2.056 178.892 176.870 -0.057 0.000 1.074 11 L CA 4.163 59.037 54.840 0.056 0.000 0.763 11 L CB -0.744 41.344 42.059 0.047 0.000 0.890 11 L HN 0.371 8.630 8.230 0.230 0.109 0.434 12 T N -1.216 113.304 114.554 -0.057 0.000 2.770 12 T HA -0.179 4.298 4.350 -0.138 -0.210 0.258 12 T C 2.388 177.009 174.700 -0.132 0.000 1.039 12 T CA 4.362 66.400 62.100 -0.103 0.000 1.143 12 T CB -0.144 68.681 68.868 -0.072 0.000 0.866 12 T HN -0.243 7.990 8.240 -0.013 0.000 0.428 13 G N 1.790 110.509 108.800 -0.136 0.000 2.499 13 G HA2 -0.249 3.606 3.960 -0.176 0.000 0.221 13 G HA3 -0.249 3.645 3.960 -0.268 -0.094 0.221 13 G C 0.818 175.596 174.900 -0.203 0.000 1.109 13 G CA 1.746 46.727 45.100 -0.199 0.000 0.749 13 G HN -0.542 7.685 8.290 -0.106 0.000 0.568 14 L N -0.216 120.918 121.223 -0.149 0.000 2.349 14 L HA -0.289 3.998 4.340 -0.088 0.000 0.220 14 L C -0.208 176.563 176.870 -0.165 0.000 1.130 14 L CA 0.700 55.478 54.840 -0.103 0.000 0.791 14 L CB -0.102 41.944 42.059 -0.022 0.000 0.918 14 L HN -0.154 7.779 8.230 -0.112 0.230 0.444 15 G N -5.627 103.029 108.800 -0.239 0.000 2.164 15 G HA2 -0.214 3.560 3.960 -0.310 0.000 0.154 15 G HA3 -0.214 3.511 3.960 -0.393 0.000 0.154 15 G C -0.724 173.811 174.900 -0.607 0.000 1.014 15 G CA -0.321 44.552 45.100 -0.377 0.000 0.683 15 G HN 0.003 7.985 8.290 -0.214 0.179 0.500 16 C N 0.291 119.354 119.300 -0.395 0.000 3.188 16 C HA 0.396 4.608 4.460 -0.412 0.000 0.230 16 C C -1.043 173.836 174.990 -0.184 0.000 1.239 16 C CA -3.162 55.661 59.018 -0.325 0.000 1.494 16 C CB 1.136 28.735 27.740 -0.236 0.000 1.798 16 C HN -0.459 7.602 8.230 -0.282 0.000 0.458 17 P HA 0.061 4.434 4.420 -0.078 0.000 0.245 17 P C -1.317 175.974 177.300 -0.015 0.000 1.212 17 P CA 0.997 64.053 63.100 -0.073 0.000 0.774 17 P CB -0.136 31.523 31.700 -0.068 0.000 0.999 18 N N -3.086 115.625 118.700 0.019 0.000 2.305 18 N HA 0.084 4.882 4.740 0.097 0.000 0.248 18 N C -0.466 175.163 175.510 0.199 0.000 1.290 18 N CA -0.012 53.101 53.050 0.105 0.000 0.873 18 N CB 0.562 39.121 38.487 0.119 0.000 1.261 18 N HN -0.109 8.175 8.380 -0.006 0.092 0.504 19 C N -1.875 117.486 119.300 0.101 0.000 2.964 19 C HA 0.177 4.859 4.460 0.371 0.000 0.358 19 C C 0.597 175.665 174.990 0.130 0.000 1.289 19 C CA -0.436 58.667 59.018 0.142 0.000 1.856 19 C CB 2.929 30.605 27.740 -0.107 0.000 2.488 19 C HN -0.574 7.651 8.230 -0.009 0.000 0.604 20 I N 3.016 123.552 120.570 -0.056 0.000 2.185 20 I HA -0.627 3.500 4.170 -0.072 0.000 0.246 20 I C 0.442 176.664 176.117 0.176 0.000 1.088 20 I CA 4.869 66.174 61.300 0.009 0.000 1.347 20 I CB -0.080 37.916 38.000 -0.006 0.000 1.041 20 I HN -0.093 8.063 8.210 -0.090 0.000 0.415 21 E N -1.255 119.021 120.200 0.127 0.000 2.114 21 E HA -0.326 4.028 4.350 0.007 0.000 0.199 21 E C 2.881 179.487 176.600 0.008 0.000 1.008 21 E CA 3.694 60.097 56.400 0.007 0.000 0.810 21 E CB -0.677 28.937 29.700 -0.144 0.000 0.739 21 E HN 0.505 8.930 8.360 0.118 0.006 0.456 22 Y N -2.434 117.986 120.300 0.199 0.000 2.314 22 Y HA -0.265 4.370 4.550 0.143 0.000 0.293 22 Y C 1.986 178.054 175.900 0.281 0.000 1.129 22 Y CA 2.521 60.754 58.100 0.222 0.000 1.201 22 Y CB -0.134 38.473 38.460 0.244 0.000 0.999 22 Y HN -0.560 7.947 8.280 0.541 0.097 0.541 23 F N -2.266 117.813 119.950 0.215 0.000 2.084 23 F HA -0.201 4.416 4.527 0.150 0.000 0.296 23 F C 2.569 178.436 175.800 0.112 0.000 1.111 23 F CA 2.066 60.157 58.000 0.151 0.000 1.224 23 F CB -0.113 38.972 39.000 0.142 0.000 0.991 23 F HN -0.047 8.632 8.300 0.799 0.101 0.471 24 T N -1.377 113.351 114.554 0.290 0.000 2.849 24 T HA -0.468 4.064 4.350 0.160 -0.085 0.270 24 T C 2.217 176.978 174.700 0.102 0.000 1.066 24 T CA 3.605 65.801 62.100 0.159 0.000 1.130 24 T CB -0.876 68.057 68.868 0.108 0.000 0.864 24 T HN 0.700 9.005 8.240 0.317 0.125 0.481 25 S N 0.148 115.907 115.700 0.099 0.000 2.423 25 S HA -0.258 4.231 4.470 0.031 0.000 0.238 25 S C 1.254 175.886 174.600 0.054 0.000 1.028 25 S CA 2.579 60.813 58.200 0.057 0.000 1.000 25 S CB -0.239 62.995 63.200 0.058 0.000 0.797 25 S HN -0.547 7.716 8.310 0.135 0.129 0.487 26 Q N -1.733 118.110 119.800 0.071 0.000 2.389 26 Q HA 0.171 4.545 4.340 0.056 0.000 0.201 26 Q C 1.104 177.150 176.000 0.075 0.000 0.956 26 Q CA 0.203 56.048 55.803 0.070 0.000 0.871 26 Q CB 1.652 30.431 28.738 0.067 0.000 0.990 26 Q HN -0.401 7.779 8.270 0.093 0.146 0.554 27 G N -2.414 106.445 108.800 0.099 0.000 4.047 27 G HA2 0.020 3.959 3.960 -0.034 0.000 0.230 27 G HA3 0.020 3.903 3.960 -0.127 0.000 0.230 27 G C -1.237 173.735 174.900 0.119 0.000 3.044 27 G CA 0.106 45.214 45.100 0.013 0.000 0.881 27 G HN -0.485 7.881 8.290 0.127 0.000 0.377 28 L N 0.886 122.214 121.223 0.175 0.000 2.928 28 L HA 0.257 4.755 4.340 0.263 0.000 0.236 28 L C -0.825 176.160 176.870 0.192 0.000 1.290 28 L CA -0.438 54.546 54.840 0.241 0.000 1.099 28 L CB -0.754 41.523 42.059 0.363 0.000 1.437 28 L HN -0.618 7.710 8.230 0.163 0.000 0.493 29 Q N -4.149 115.725 119.800 0.124 0.000 2.373 29 Q HA -0.069 4.339 4.340 0.114 0.000 0.210 29 Q C -0.495 175.571 176.000 0.110 0.000 0.913 29 Q CA 0.195 56.058 55.803 0.100 0.000 0.911 29 Q CB 0.678 29.450 28.738 0.056 0.000 1.040 29 Q HN -0.083 8.143 8.270 0.084 0.095 0.521 30 S N -0.270 115.501 115.700 0.119 0.000 2.520 30 S HA 0.339 4.893 4.470 0.140 0.000 0.324 30 S C -0.106 174.632 174.600 0.230 0.000 1.069 30 S CA -2.090 56.201 58.200 0.153 0.000 1.121 30 S CB 1.547 64.818 63.200 0.118 0.000 0.971 30 S HN -0.747 7.625 8.310 0.102 0.000 0.463 31 I N 8.032 128.736 120.570 0.224 0.000 2.290 31 I HA -0.437 3.859 4.170 0.209 0.000 0.253 31 I C 1.077 177.331 176.117 0.228 0.000 1.112 31 I CA 3.291 64.727 61.300 0.228 0.000 1.377 31 I CB 0.042 38.202 38.000 0.266 0.000 1.060 31 I HN 0.896 9.227 8.210 0.201 0.000 0.428 32 Y N -1.373 119.010 120.300 0.138 0.000 2.384 32 Y HA -0.427 4.182 4.550 0.099 0.000 0.289 32 Y C 1.434 177.424 175.900 0.151 0.000 1.152 32 Y CA 2.776 60.949 58.100 0.122 0.000 1.258 32 Y CB -0.474 38.047 38.460 0.102 0.000 0.979 32 Y HN -0.174 8.293 8.280 0.360 0.030 0.549 33 H N -1.664 117.524 119.070 0.197 0.000 2.535 33 H HA 0.001 4.645 4.556 0.148 0.000 0.273 33 H C 0.604 175.972 175.328 0.066 0.000 0.983 33 H CA 1.909 58.037 56.048 0.132 0.000 1.238 33 H CB 0.908 30.746 29.762 0.127 0.000 1.412 33 H HN 0.420 8.748 8.280 0.400 0.192 0.562 34 L N -5.564 115.725 121.223 0.110 0.000 2.808 34 L HA 0.316 4.663 4.340 0.011 0.000 0.246 34 L C 0.574 177.447 176.870 0.006 0.000 1.153 34 L CA -1.035 53.839 54.840 0.057 0.000 0.956 34 L CB 0.013 42.152 42.059 0.132 0.000 1.270 34 L HN -0.309 7.833 8.230 0.156 0.182 0.528 35 Q N -0.507 119.257 119.800 -0.060 0.000 2.152 35 Q HA -0.340 3.960 4.340 -0.068 0.000 0.206 35 Q C 0.129 176.085 176.000 -0.074 0.000 0.985 35 Q CA 2.784 58.523 55.803 -0.108 0.000 0.863 35 Q CB 0.182 28.757 28.738 -0.271 0.000 0.904 35 Q HN -0.434 7.730 8.270 -0.074 0.062 0.422 36 N N -4.980 113.671 118.700 -0.081 0.000 2.388 36 N HA -0.021 4.699 4.740 -0.033 0.000 0.176 36 N C -0.364 175.132 175.510 -0.023 0.000 1.062 36 N CA 0.390 53.408 53.050 -0.053 0.000 0.895 36 N CB 0.421 38.861 38.487 -0.078 0.000 1.018 36 N HN -0.034 8.265 8.380 -0.108 0.016 0.456 37 L N 0.621 121.829 121.223 -0.025 0.000 2.593 37 L HA -0.176 4.134 4.340 -0.051 0.000 0.287 37 L C -0.390 176.508 176.870 0.046 0.000 1.243 37 L CA 1.121 55.954 54.840 -0.011 0.000 0.890 37 L CB 0.502 42.566 42.059 0.008 0.000 1.134 37 L HN -0.225 7.878 8.230 -0.040 0.103 0.502 38 T N 4.572 119.104 114.554 -0.035 0.000 2.831 38 T HA 0.270 4.703 4.350 0.138 0.000 0.287 38 T C 0.267 174.767 174.700 -0.332 0.000 1.070 38 T CA -1.878 60.135 62.100 -0.147 0.000 1.010 38 T CB 1.846 70.549 68.868 -0.275 0.000 1.264 38 T HN -0.383 7.807 8.240 -0.084 0.000 0.532 39 I N 2.872 122.914 120.570 -0.880 0.000 2.335 39 I HA -0.383 3.673 4.170 -0.190 0.000 0.251 39 I C 0.810 176.684 176.117 -0.405 0.000 1.129 39 I CA 2.858 63.813 61.300 -0.575 0.000 1.402 39 I CB 0.039 37.500 38.000 -0.898 0.000 1.069 39 I HN 0.441 7.463 8.210 -1.979 0.000 0.424 40 E N -1.990 117.933 120.200 -0.461 0.000 2.058 40 E HA -0.334 3.860 4.350 -0.260 0.000 0.194 40 E C 1.159 177.644 176.600 -0.191 0.000 0.997 40 E CA 2.989 59.219 56.400 -0.284 0.000 0.801 40 E CB -0.843 28.705 29.700 -0.253 0.000 0.746 40 E HN 0.368 8.326 8.360 -0.634 0.021 0.450 41 D N -2.350 117.943 120.400 -0.179 0.000 2.271 41 D HA 0.022 4.591 4.640 -0.119 0.000 0.206 41 D C 1.872 178.091 176.300 -0.136 0.000 0.967 41 D CA 1.259 55.178 54.000 -0.135 0.000 0.867 41 D CB 0.599 41.328 40.800 -0.119 0.000 0.960 41 D HN -0.714 7.442 8.370 -0.208 0.089 0.509 42 L N -0.544 120.597 121.223 -0.137 0.000 1.997 42 L HA -0.381 3.850 4.340 -0.181 0.000 0.216 42 L C 2.223 179.029 176.870 -0.107 0.000 1.074 42 L CA 3.738 58.507 54.840 -0.118 0.000 0.763 42 L CB -0.401 41.645 42.059 -0.022 0.000 0.890 42 L HN 0.406 8.351 8.230 -0.154 0.192 0.434 43 G N -5.942 102.805 108.800 -0.089 0.000 2.625 43 G HA2 -0.237 3.692 3.960 -0.053 0.000 0.214 43 G HA3 -0.237 3.682 3.960 -0.069 0.000 0.214 43 G C -0.176 174.680 174.900 -0.073 0.000 1.132 43 G CA 0.940 45.998 45.100 -0.070 0.000 0.782 43 G HN -0.510 7.717 8.290 -0.105 0.000 0.538 44 A N 1.292 124.060 122.820 -0.088 0.000 1.898 44 A HA -0.098 4.185 4.320 -0.062 0.000 0.214 44 A C 1.471 179.014 177.584 -0.068 0.000 1.183 44 A CA 2.207 54.199 52.037 -0.074 0.000 0.622 44 A CB -0.546 18.406 19.000 -0.080 0.000 0.824 44 A HN -0.205 7.651 8.150 -0.105 0.231 0.444 45 L N -2.203 118.962 121.223 -0.097 0.000 2.197 45 L HA -0.309 3.990 4.340 -0.069 0.000 0.215 45 L C 0.775 177.625 176.870 -0.034 0.000 1.095 45 L CA 1.667 56.454 54.840 -0.088 0.000 0.764 45 L CB 0.028 41.975 42.059 -0.187 0.000 0.897 45 L HN -0.340 7.813 8.230 -0.128 0.000 0.436 46 K N -6.626 113.752 120.400 -0.038 0.000 3.424 46 K HA -0.377 3.927 4.320 -0.027 0.000 0.297 46 K C -0.792 175.795 176.600 -0.022 0.000 1.365 46 K CA 0.995 57.271 56.287 -0.019 0.000 0.889 46 K CB -2.170 30.334 32.500 0.005 0.000 1.455 46 K HN -0.131 8.045 8.250 -0.057 0.040 0.483 47 I N 1.009 121.560 120.570 -0.033 0.000 2.428 47 I HA 0.183 4.267 4.170 -0.144 0.000 0.289 47 I C -1.556 174.522 176.117 -0.064 0.000 1.019 47 I CA -2.082 59.180 61.300 -0.064 0.000 1.351 47 I CB -0.281 37.747 38.000 0.046 0.000 1.412 47 I HN -0.278 7.865 8.210 -0.040 0.043 0.513 48 P HA -0.086 4.282 4.420 -0.087 0.000 0.266 48 P C -0.855 176.403 177.300 -0.071 0.000 1.180 48 P CA 0.270 63.309 63.100 -0.102 0.000 0.765 48 P CB 0.705 32.321 31.700 -0.141 0.000 0.806 49 E N 0.035 120.188 120.200 -0.078 0.000 2.320 49 E HA -0.123 4.215 4.350 -0.020 0.000 0.234 49 E C -0.354 176.159 176.600 -0.145 0.000 1.290 49 E CA -0.364 55.997 56.400 -0.065 0.000 1.545 49 E CB -1.562 28.111 29.700 -0.045 0.000 1.379 49 E HN 0.285 8.597 8.360 -0.081 0.000 0.437 50 Q N -0.431 119.205 119.800 -0.275 0.000 2.079 50 Q HA -0.231 3.818 4.340 -0.486 0.000 0.200 50 Q C 0.554 176.064 176.000 -0.817 0.000 0.974 50 Q CA 2.179 57.588 55.803 -0.657 0.000 0.840 50 Q CB 0.635 28.790 28.738 -0.972 0.000 0.898 50 Q HN -0.465 7.576 8.270 -0.211 0.103 0.430 51 Y N -6.867 113.461 120.300 0.045 0.000 2.750 51 Y HA 0.332 4.916 4.550 0.056 0.000 0.247 51 Y C -0.402 175.564 175.900 0.111 0.000 1.098 51 Y CA -1.438 56.699 58.100 0.061 0.000 1.120 51 Y CB -0.388 38.093 38.460 0.034 0.000 1.210 51 Y HN -0.117 8.080 8.280 -0.138 0.000 0.601 52 R N 1.477 122.090 120.500 0.187 0.000 2.112 52 R HA -0.488 4.011 4.340 0.266 0.000 0.242 52 R C 1.519 177.981 176.300 0.270 0.000 1.137 52 R CA 4.773 60.999 56.100 0.210 0.000 0.944 52 R CB -0.077 30.290 30.300 0.111 0.000 0.857 52 R HN 0.138 8.458 8.270 0.084 0.000 0.435 53 M N -2.698 117.057 119.600 0.258 0.000 2.067 53 M HA -0.253 4.556 4.480 0.548 0.000 0.260 53 M C 1.743 178.214 176.300 0.285 0.000 1.069 53 M CA 4.820 60.334 55.300 0.356 0.000 1.117 53 M CB -1.012 31.752 32.600 0.273 0.000 1.334 53 M HN 0.048 8.454 8.290 0.194 0.000 0.407 54 T N 2.755 117.433 114.554 0.207 0.000 2.653 54 T HA -0.425 3.970 4.350 0.075 0.000 0.268 54 T C 1.937 176.723 174.700 0.144 0.000 1.035 54 T CA 4.670 66.853 62.100 0.138 0.000 1.154 54 T CB -0.417 68.538 68.868 0.144 0.000 0.862 54 T HN -0.277 8.093 8.240 0.216 0.000 0.441 55 I N 0.367 121.069 120.570 0.220 0.000 2.208 55 I HA -0.438 3.834 4.170 0.170 0.000 0.245 55 I C 1.725 178.012 176.117 0.282 0.000 1.097 55 I CA 4.290 65.737 61.300 0.244 0.000 1.363 55 I CB -0.379 37.837 38.000 0.360 0.000 1.051 55 I HN -0.105 8.260 8.210 0.259 0.000 0.413 56 W N 0.134 121.501 121.300 0.111 0.000 2.355 56 W HA -0.361 4.341 4.660 0.070 0.000 0.309 56 W C 1.123 177.669 176.519 0.045 0.000 1.206 56 W CA 2.918 60.305 57.345 0.070 0.000 1.284 56 W CB -0.385 29.106 29.460 0.052 0.000 1.145 56 W HN -0.537 7.813 8.180 0.442 0.095 0.502 57 R N -2.859 117.500 120.500 -0.236 0.000 2.122 57 R HA -0.493 3.394 4.340 -0.754 0.000 0.236 57 R C 3.132 179.307 176.300 -0.209 0.000 1.129 57 R CA 3.496 59.353 56.100 -0.406 0.000 0.925 57 R CB -0.837 29.318 30.300 -0.242 0.000 0.850 57 R HN 0.389 8.645 8.270 -0.024 0.000 0.431 58 G N -1.454 107.308 108.800 -0.065 0.000 2.450 58 G HA2 -0.231 3.698 3.960 -0.051 0.000 0.220 58 G HA3 -0.231 3.753 3.960 0.041 0.000 0.220 58 G C 1.834 176.690 174.900 -0.073 0.000 1.130 58 G CA 1.675 46.755 45.100 -0.034 0.000 0.760 58 G HN -0.194 8.086 8.290 -0.017 0.000 0.557 59 L N 0.827 122.051 121.223 0.003 0.000 2.217 59 L HA -0.145 4.194 4.340 -0.002 0.000 0.211 59 L C 1.403 178.276 176.870 0.006 0.000 1.107 59 L CA 1.910 56.775 54.840 0.042 0.000 0.783 59 L CB -0.205 41.963 42.059 0.181 0.000 0.919 59 L HN -0.437 7.686 8.230 0.045 0.134 0.442 60 Q N -2.892 116.870 119.800 -0.063 0.000 2.437 60 Q HA -0.317 4.025 4.340 0.004 0.000 0.210 60 Q C 1.399 177.344 176.000 -0.093 0.000 0.972 60 Q CA 2.507 58.261 55.803 -0.083 0.000 0.903 60 Q CB -0.372 28.230 28.738 -0.227 0.000 0.967 60 Q HN -0.267 7.751 8.270 -0.133 0.173 0.486 61 D N 0.429 120.754 120.400 -0.126 0.000 2.183 61 D HA -0.087 4.485 4.640 -0.113 0.000 0.205 61 D C 1.588 177.800 176.300 -0.147 0.000 0.962 61 D CA 2.819 56.728 54.000 -0.150 0.000 0.849 61 D CB 0.322 40.987 40.800 -0.224 0.000 0.978 61 D HN -0.336 7.745 8.370 -0.133 0.210 0.488 62 L N -3.327 117.802 121.223 -0.157 0.000 2.081 62 L HA -0.348 3.951 4.340 -0.068 0.000 0.212 62 L C 2.303 179.148 176.870 -0.041 0.000 1.080 62 L CA 2.362 57.150 54.840 -0.087 0.000 0.754 62 L CB -0.665 41.359 42.059 -0.059 0.000 0.893 62 L HN -0.863 7.177 8.230 -0.159 0.094 0.433 63 K N -1.727 118.645 120.400 -0.047 0.000 1.978 63 K HA -0.388 3.903 4.320 -0.049 0.000 0.214 63 K C 2.602 179.186 176.600 -0.026 0.000 1.049 63 K CA 2.222 58.486 56.287 -0.037 0.000 0.939 63 K CB -0.582 31.904 32.500 -0.023 0.000 0.721 63 K HN -0.549 7.653 8.250 -0.051 0.017 0.441 64 Q N -2.234 117.551 119.800 -0.026 0.000 2.047 64 Q HA -0.267 4.065 4.340 -0.013 0.000 0.211 64 Q C 1.027 177.027 176.000 -0.001 0.000 1.005 64 Q CA 2.165 57.959 55.803 -0.015 0.000 0.866 64 Q CB 0.875 29.600 28.738 -0.021 0.000 0.938 64 Q HN -0.217 8.032 8.270 -0.036 0.000 0.414 65 G N -3.087 105.721 108.800 0.012 0.000 2.110 65 G HA2 -0.009 3.971 3.960 0.034 0.000 0.218 65 G HA3 -0.009 3.966 3.960 0.026 0.000 0.218 65 G C -2.321 172.630 174.900 0.086 0.000 2.460 65 G CA -0.050 45.072 45.100 0.036 0.000 0.838 65 G HN -0.696 7.597 8.290 0.004 0.000 0.534 66 H N 5.337 124.383 119.070 -0.040 0.000 2.736 66 H HA 0.320 4.837 4.556 -0.066 0.000 0.271 66 H C -1.926 173.408 175.328 0.010 0.000 1.184 66 H CA -0.714 55.301 56.048 -0.055 0.000 1.378 66 H CB -0.363 29.326 29.762 -0.121 0.000 1.428 66 H HN 0.055 8.408 8.280 0.122 0.000 0.500 67 D N 3.978 124.299 120.400 -0.131 0.000 2.820 67 D HA -0.128 4.426 4.640 -0.145 0.000 0.244 67 D C -1.199 175.121 176.300 0.035 0.000 1.106 67 D CA -0.593 53.367 54.000 -0.067 0.000 0.741 67 D CB 0.472 41.286 40.800 0.023 0.000 2.042 67 D HN -0.249 8.072 8.370 -0.081 0.000 0.459 68 Y N 0.000 120.270 120.300 -0.050 0.000 0.000 68 Y HA 0.000 4.539 4.550 -0.018 0.000 0.000 68 Y CA 0.000 58.092 58.100 -0.014 0.000 0.000 68 Y CB 0.000 38.465 38.460 0.008 0.000 0.000 68 Y HN 0.000 8.381 8.280 0.168 0.000 0.000