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 2ki4_1_B DATA FIRST_RESID 1 DATA SEQUENCE MAAEPLTELE ESIETVVTTF FTFARQEGRK DSLSVNEFKE LVTQQLPHLL DATA SEQUENCE KDVGSLDEKM KSLDVNQDSE LKFNEYWRLI GELAKEIRKK KDLKIR 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 4.480 4.480 0.000 0.000 0.227 1 M C 0.000 176.300 176.300 0.000 0.000 1.140 1 M CA 0.000 55.300 55.300 0.000 0.000 0.988 1 M CB 0.000 32.600 32.600 0.000 0.000 1.302 2 A N 1.121 123.941 122.820 -0.000 0.000 2.248 2 A HA 0.246 4.565 4.320 -0.001 0.000 0.316 2 A C -0.753 176.832 177.584 0.000 0.000 1.101 2 A CA -0.440 51.597 52.037 -0.001 0.000 0.875 2 A CB 0.646 19.645 19.000 -0.001 0.000 1.207 2 A HN -0.027 8.123 8.150 0.000 0.000 0.504 3 A N -1.331 121.489 122.820 -0.000 0.000 2.734 3 A HA -0.040 4.280 4.320 0.000 0.000 0.294 3 A C -0.659 176.926 177.584 0.002 0.000 1.455 3 A CA 0.257 52.295 52.037 0.001 0.000 0.730 3 A CB -1.053 17.948 19.000 0.001 0.000 1.077 3 A HN 0.005 8.154 8.150 -0.001 0.000 0.448 4 E N 0.450 120.651 120.200 0.001 0.000 2.316 4 E HA 0.087 4.438 4.350 0.002 0.000 0.275 4 E C -1.516 175.086 176.600 0.003 0.000 1.029 4 E CA -2.300 54.102 56.400 0.002 0.000 0.871 4 E CB 0.364 30.064 29.700 0.001 0.000 1.022 4 E HN -0.021 8.339 8.360 0.000 0.000 0.418 5 P HA 0.071 4.495 4.420 0.008 0.000 0.281 5 P C -1.004 176.300 177.300 0.006 0.000 1.252 5 P CA -0.336 62.768 63.100 0.007 0.000 0.778 5 P CB 1.014 32.718 31.700 0.007 0.000 0.895 6 L N 3.943 125.170 121.223 0.008 0.000 2.770 6 L HA 0.199 4.542 4.340 0.005 0.000 0.229 6 L C 0.531 177.407 176.870 0.009 0.000 1.173 6 L CA -0.959 53.886 54.840 0.007 0.000 0.871 6 L CB 0.665 42.728 42.059 0.007 0.000 1.682 6 L HN 0.059 8.497 8.230 0.009 -0.203 0.523 7 T N 0.332 114.892 114.554 0.009 0.000 2.860 7 T HA -0.006 4.350 4.350 0.011 0.000 0.299 7 T C 0.843 175.552 174.700 0.016 0.000 1.045 7 T CA -0.227 61.880 62.100 0.011 0.000 1.071 7 T CB 1.786 70.660 68.868 0.009 0.000 0.985 7 T HN -0.163 8.295 8.240 0.007 -0.214 0.537 8 E N 4.066 124.277 120.200 0.018 0.000 2.160 8 E HA -0.287 4.078 4.350 0.023 0.000 0.195 8 E C 1.705 178.322 176.600 0.028 0.000 0.991 8 E CA 3.334 59.747 56.400 0.023 0.000 0.810 8 E CB -0.161 29.553 29.700 0.022 0.000 0.742 8 E HN 0.623 8.992 8.360 0.016 0.000 0.466 9 L N -3.316 117.922 121.223 0.026 0.000 2.240 9 L HA -0.093 4.270 4.340 0.038 0.000 0.211 9 L C 2.304 179.191 176.870 0.028 0.000 1.106 9 L CA 2.406 57.264 54.840 0.029 0.000 0.793 9 L CB 0.224 42.297 42.059 0.023 0.000 0.927 9 L HN -0.609 7.602 8.230 0.021 0.031 0.446 10 E N -0.341 119.872 120.200 0.021 0.000 2.112 10 E HA -0.257 4.104 4.350 0.017 0.000 0.190 10 E C 2.499 179.116 176.600 0.029 0.000 0.979 10 E CA 2.927 59.339 56.400 0.020 0.000 0.814 10 E CB -0.223 29.484 29.700 0.011 0.000 0.762 10 E HN -0.460 7.801 8.360 0.019 0.111 0.460 11 E N -0.439 119.779 120.200 0.030 0.000 2.038 11 E HA -0.327 4.042 4.350 0.033 0.000 0.195 11 E C 2.629 179.258 176.600 0.049 0.000 1.000 11 E CA 3.120 59.541 56.400 0.035 0.000 0.803 11 E CB -0.407 29.311 29.700 0.031 0.000 0.750 11 E HN -0.079 8.297 8.360 0.026 0.000 0.448 12 S N -1.250 114.482 115.700 0.054 0.000 2.387 12 S HA -0.195 4.317 4.470 0.070 0.000 0.226 12 S C 2.241 176.895 174.600 0.090 0.000 1.026 12 S CA 3.364 61.607 58.200 0.070 0.000 0.972 12 S CB 0.116 63.357 63.200 0.068 0.000 0.814 12 S HN -0.228 8.111 8.310 0.047 0.000 0.477 13 I N -0.889 119.730 120.570 0.082 0.000 2.226 13 I HA -0.332 3.915 4.170 0.128 0.000 0.245 13 I C 1.432 177.611 176.117 0.104 0.000 1.100 13 I CA 2.998 64.354 61.300 0.094 0.000 1.374 13 I CB -0.797 37.235 38.000 0.054 0.000 1.057 13 I HN -0.725 7.524 8.210 0.064 0.000 0.413 14 E N 0.565 120.814 120.200 0.081 0.000 2.023 14 E HA -0.384 4.021 4.350 0.092 0.000 0.196 14 E C 2.360 179.022 176.600 0.103 0.000 1.003 14 E CA 3.227 59.676 56.400 0.082 0.000 0.809 14 E CB -0.645 29.086 29.700 0.052 0.000 0.755 14 E HN -0.321 8.078 8.360 0.064 0.000 0.449 15 T N 0.553 115.164 114.554 0.094 0.000 2.737 15 T HA -0.308 4.098 4.350 0.093 0.000 0.269 15 T C 2.106 176.890 174.700 0.140 0.000 1.040 15 T CA 4.594 66.755 62.100 0.101 0.000 1.142 15 T CB -0.228 68.689 68.868 0.083 0.000 0.861 15 T HN -0.044 8.245 8.240 0.081 0.000 0.456 16 V N -0.751 119.258 119.914 0.159 0.000 2.488 16 V HA -0.331 3.912 4.120 0.205 0.000 0.246 16 V C 0.946 177.200 176.094 0.266 0.000 1.046 16 V CA 3.747 66.171 62.300 0.207 0.000 1.053 16 V CB -1.301 30.647 31.823 0.208 0.000 0.679 16 V HN -0.623 7.647 8.190 0.143 0.006 0.458 17 V N 2.915 122.972 119.914 0.237 0.000 2.287 17 V HA -0.444 3.863 4.120 0.312 0.000 0.248 17 V C 2.253 178.578 176.094 0.386 0.000 1.053 17 V CA 4.755 67.239 62.300 0.306 0.000 1.027 17 V CB -1.377 30.592 31.823 0.243 0.000 0.646 17 V HN 0.516 8.752 8.190 0.191 0.069 0.447 18 T N 0.195 114.892 114.554 0.237 0.000 2.684 18 T HA -0.310 4.154 4.350 0.189 0.000 0.267 18 T C 1.880 176.717 174.700 0.229 0.000 1.036 18 T CA 5.085 67.300 62.100 0.192 0.000 1.148 18 T CB -0.271 68.658 68.868 0.102 0.000 0.863 18 T HN 0.496 8.846 8.240 0.183 0.000 0.436 19 T N 3.489 118.188 114.554 0.241 0.000 2.652 19 T HA -0.335 4.155 4.350 0.232 0.000 0.267 19 T C 2.035 176.955 174.700 0.368 0.000 1.039 19 T CA 5.025 67.295 62.100 0.284 0.000 1.153 19 T CB -0.251 68.783 68.868 0.275 0.000 0.863 19 T HN -0.625 7.751 8.240 0.226 0.000 0.428 20 F N 4.193 124.261 119.950 0.197 0.000 2.045 20 F HA -0.453 4.070 4.527 -0.007 0.000 0.297 20 F C 0.950 176.774 175.800 0.040 0.000 1.114 20 F CA 2.993 61.006 58.000 0.020 0.000 1.207 20 F CB -0.506 38.404 39.000 -0.150 0.000 0.964 20 F HN 0.272 8.845 8.300 0.454 0.000 0.486 21 F N -1.841 117.823 119.950 -0.477 0.000 2.250 21 F HA -0.387 3.547 4.527 -0.988 0.000 0.301 21 F C 1.705 177.309 175.800 -0.327 0.000 1.077 21 F CA 3.744 61.426 58.000 -0.530 0.000 1.348 21 F CB 0.142 39.060 39.000 -0.138 0.000 1.040 21 F HN 0.410 8.723 8.300 0.313 0.174 0.509 22 T N -0.117 114.401 114.554 -0.060 0.000 3.215 22 T HA -0.173 4.077 4.350 -0.166 0.000 0.254 22 T C 0.145 174.563 174.700 -0.471 0.000 1.149 22 T CA 1.822 63.797 62.100 -0.208 0.000 1.042 22 T CB -0.822 67.934 68.868 -0.187 0.000 0.966 22 T HN 0.117 8.256 8.240 0.060 0.137 0.534 23 F N -0.194 119.594 119.950 -0.270 0.000 2.729 23 F HA 0.120 4.687 4.527 -0.163 -0.138 0.304 23 F C 1.212 176.807 175.800 -0.342 0.000 1.008 23 F CA 1.452 59.308 58.000 -0.240 0.000 1.188 23 F CB 0.854 39.756 39.000 -0.164 0.000 0.980 23 F HN -0.143 7.817 8.300 -0.215 0.211 0.627 24 A N 0.586 123.134 122.820 -0.452 0.000 1.969 24 A HA -0.139 3.955 4.320 -0.378 0.000 0.218 24 A C 1.434 178.755 177.584 -0.440 0.000 1.169 24 A CA 3.039 54.726 52.037 -0.583 0.000 0.635 24 A CB -0.527 17.779 19.000 -1.157 0.000 0.810 24 A HN 0.171 7.953 8.150 -0.613 0.000 0.445 25 R N -4.603 115.612 120.500 -0.475 0.000 2.310 25 R HA -0.056 4.093 4.340 -0.319 0.000 0.202 25 R C 0.622 176.803 176.300 -0.198 0.000 0.933 25 R CA -0.059 55.837 56.100 -0.339 0.000 1.054 25 R CB -1.539 28.552 30.300 -0.347 0.000 0.985 25 R HN -0.650 7.276 8.270 -0.539 0.021 0.489 26 Q N -0.776 118.924 119.800 -0.166 0.000 2.030 26 Q HA -0.246 4.025 4.340 -0.114 0.000 0.204 26 Q C 0.725 176.683 176.000 -0.070 0.000 0.986 26 Q CA 2.902 58.643 55.803 -0.102 0.000 0.843 26 Q CB 0.474 29.181 28.738 -0.050 0.000 0.904 26 Q HN -0.448 7.579 8.270 -0.186 0.132 0.420 27 E N -3.649 116.516 120.200 -0.059 0.000 2.586 27 E HA 0.177 4.507 4.350 -0.034 0.000 0.232 27 E C -0.662 175.911 176.600 -0.046 0.000 0.854 27 E CA -1.704 54.673 56.400 -0.038 0.000 0.938 27 E CB 2.096 31.788 29.700 -0.013 0.000 1.518 27 E HN -0.343 8.316 8.360 -0.067 -0.340 0.400 28 G N -1.438 107.346 108.800 -0.026 0.000 2.150 28 G HA2 -0.206 3.739 3.960 -0.025 0.000 0.250 28 G HA3 -0.206 3.747 3.960 -0.011 0.000 0.250 28 G C -0.898 173.984 174.900 -0.031 0.000 1.179 28 G CA 0.871 45.957 45.100 -0.023 0.000 0.934 28 G HN 0.203 8.483 8.290 -0.016 0.000 0.453 29 R N -0.157 120.321 120.500 -0.038 0.000 1.234 29 R HA -0.329 3.992 4.340 -0.031 0.000 0.419 29 R C -0.876 175.361 176.300 -0.106 0.000 1.334 29 R CA -0.020 56.055 56.100 -0.042 0.000 1.106 29 R CB 0.205 30.500 30.300 -0.008 0.000 3.296 29 R HN -0.043 8.207 8.270 -0.034 0.000 0.499 30 K N 1.477 121.787 120.400 -0.150 0.000 3.173 30 K HA -0.007 4.241 4.320 -0.402 -0.170 0.255 30 K C -1.298 175.047 176.600 -0.426 0.000 1.235 30 K CA 0.020 56.089 56.287 -0.363 0.000 1.250 30 K CB -0.971 31.286 32.500 -0.405 0.000 1.382 30 K HN 0.521 8.716 8.250 -0.091 0.000 0.421 31 D N -0.762 119.530 120.400 -0.181 0.000 2.464 31 D HA 0.059 4.776 4.640 0.128 0.000 0.272 31 D C -1.659 174.715 176.300 0.123 0.000 1.224 31 D CA 1.100 55.149 54.000 0.081 0.000 1.118 31 D CB 1.984 42.924 40.800 0.232 0.000 1.710 31 D HN -0.346 7.842 8.370 -0.134 0.101 0.479 32 S N -0.452 115.285 115.700 0.063 0.000 2.545 32 S HA 0.109 4.861 4.470 0.168 -0.181 0.275 32 S C 0.211 174.826 174.600 0.025 0.000 1.299 32 S CA -0.509 57.744 58.200 0.088 0.000 1.048 32 S CB 0.776 64.021 63.200 0.075 0.000 0.938 32 S HN -0.409 7.919 8.310 0.030 0.000 0.496 33 L N 4.550 125.828 121.223 0.093 0.000 2.281 33 L HA 0.164 4.658 4.340 0.060 -0.118 0.285 33 L C -0.763 176.191 176.870 0.140 0.000 1.074 33 L CA -0.869 54.051 54.840 0.134 0.000 0.817 33 L CB -1.324 40.937 42.059 0.336 0.000 1.168 33 L HN -0.228 8.100 8.230 0.164 0.000 0.434 34 S N 2.926 118.688 115.700 0.103 0.000 2.661 34 S HA 0.222 4.867 4.470 0.080 -0.127 0.265 34 S C 1.499 176.187 174.600 0.147 0.000 1.225 34 S CA -1.634 56.623 58.200 0.095 0.000 0.986 34 S CB 1.490 64.725 63.200 0.058 0.000 1.008 34 S HN 0.166 8.885 8.310 0.074 -0.365 0.565 35 V N 1.780 121.765 119.914 0.118 0.000 2.231 35 V HA -0.427 3.808 4.120 0.191 0.000 0.248 35 V C 1.646 177.835 176.094 0.159 0.000 1.054 35 V CA 5.031 67.418 62.300 0.146 0.000 1.015 35 V CB -0.453 31.424 31.823 0.090 0.000 0.638 35 V HN 0.742 8.981 8.190 0.081 0.000 0.444 36 N N -0.881 117.880 118.700 0.102 0.000 2.025 36 N HA -0.401 4.378 4.740 0.066 0.000 0.194 36 N C 1.777 177.341 175.510 0.090 0.000 1.044 36 N CA 3.370 56.466 53.050 0.078 0.000 0.851 36 N CB -0.223 38.297 38.487 0.056 0.000 1.036 36 N HN -0.074 8.356 8.380 0.084 0.000 0.422 37 E N 0.540 120.806 120.200 0.109 0.000 2.113 37 E HA -0.461 4.160 4.350 0.139 -0.187 0.210 37 E C 2.429 179.109 176.600 0.133 0.000 1.040 37 E CA 2.986 59.466 56.400 0.133 0.000 0.847 37 E CB -0.092 29.679 29.700 0.118 0.000 0.755 37 E HN -0.730 7.842 8.360 0.095 -0.155 0.459 38 F N -0.934 119.051 119.950 0.058 0.000 2.075 38 F HA -0.303 4.289 4.527 0.109 0.000 0.297 38 F C 2.047 177.849 175.800 0.004 0.000 1.113 38 F CA 2.547 60.585 58.000 0.064 0.000 1.218 38 F CB 0.262 39.310 39.000 0.080 0.000 0.984 38 F HN 0.237 8.719 8.300 0.310 0.005 0.472 39 K N -0.059 120.265 120.400 -0.126 0.000 2.160 39 K HA -0.510 3.634 4.320 -0.292 0.000 0.206 39 K C 2.187 178.669 176.600 -0.197 0.000 1.047 39 K CA 3.643 59.825 56.287 -0.175 0.000 0.930 39 K CB -0.295 32.188 32.500 -0.028 0.000 0.720 39 K HN 0.249 8.553 8.250 0.091 0.000 0.450 40 E N -0.699 119.428 120.200 -0.122 0.000 2.204 40 E HA -0.335 4.003 4.350 -0.020 0.000 0.195 40 E C 2.293 178.726 176.600 -0.277 0.000 0.990 40 E CA 2.657 59.021 56.400 -0.061 0.000 0.821 40 E CB -0.186 29.604 29.700 0.150 0.000 0.750 40 E HN 0.007 8.220 8.360 -0.060 0.111 0.477 41 L N -0.688 120.188 121.223 -0.578 0.000 2.005 41 L HA -0.186 3.346 4.340 -1.346 0.000 0.207 41 L C 1.274 177.869 176.870 -0.459 0.000 1.072 41 L CA 3.773 58.121 54.840 -0.820 0.000 0.744 41 L CB -0.685 40.956 42.059 -0.696 0.000 0.895 41 L HN -0.280 7.506 8.230 -0.505 0.140 0.433 42 V N -4.885 114.779 119.914 -0.417 0.000 2.270 42 V HA -0.354 3.615 4.120 -0.252 0.000 0.245 42 V C 2.158 178.148 176.094 -0.174 0.000 1.043 42 V CA 3.552 65.682 62.300 -0.283 0.000 1.014 42 V CB -0.559 31.085 31.823 -0.299 0.000 0.645 42 V HN -0.749 7.128 8.190 -0.521 0.000 0.447 43 T N 0.542 115.005 114.554 -0.152 0.000 2.897 43 T HA -0.342 3.968 4.350 -0.066 0.000 0.271 43 T C 1.018 175.691 174.700 -0.045 0.000 1.084 43 T CA 3.901 65.954 62.100 -0.079 0.000 1.123 43 T CB -0.464 68.370 68.868 -0.056 0.000 0.865 43 T HN -0.244 7.882 8.240 -0.190 0.000 0.496 44 Q N 0.472 120.242 119.800 -0.050 0.000 2.389 44 Q HA -0.004 4.349 4.340 0.022 0.000 0.198 44 Q C 1.173 177.178 176.000 0.008 0.000 0.967 44 Q CA 1.489 57.300 55.803 0.013 0.000 0.863 44 Q CB 1.329 30.130 28.738 0.104 0.000 0.987 44 Q HN -0.597 7.469 8.270 -0.107 0.140 0.557 45 Q N -2.170 117.617 119.800 -0.022 0.000 2.212 45 Q HA 0.051 4.405 4.340 0.024 0.000 0.213 45 Q C -0.456 175.526 176.000 -0.031 0.000 0.874 45 Q CA 0.024 55.825 55.803 -0.004 0.000 0.965 45 Q CB 1.237 29.991 28.738 0.026 0.000 1.074 45 Q HN -0.395 7.826 8.270 -0.082 0.000 0.473 46 L N 0.217 121.409 121.223 -0.052 0.000 2.457 46 L HA 0.402 4.731 4.340 -0.018 0.000 0.259 46 L C -3.027 173.825 176.870 -0.031 0.000 1.377 46 L CA -1.948 52.863 54.840 -0.048 0.000 0.887 46 L CB 2.113 44.113 42.059 -0.098 0.000 1.085 46 L HN -0.631 7.494 8.230 -0.059 0.070 0.509 47 P HA 0.318 4.738 4.420 -0.000 0.000 0.259 47 P C -0.797 176.548 177.300 0.075 0.000 1.233 47 P CA 0.623 63.738 63.100 0.025 0.000 0.827 47 P CB 0.795 32.513 31.700 0.030 0.000 1.154 48 H N -0.770 118.282 119.070 -0.030 0.000 2.338 48 H HA 0.005 4.547 4.556 -0.023 0.000 0.291 48 H C 1.979 177.289 175.328 -0.030 0.000 0.989 48 H CA 1.704 57.737 56.048 -0.026 0.000 1.281 48 H CB 0.642 30.392 29.762 -0.019 0.000 1.484 48 H HN -0.415 7.940 8.280 0.124 0.000 0.576 49 L N 1.786 122.977 121.223 -0.053 0.000 1.965 49 L HA -0.313 3.928 4.340 -0.165 0.000 0.226 49 L C 0.162 176.950 176.870 -0.138 0.000 1.083 49 L CA 2.761 57.533 54.840 -0.113 0.000 0.790 49 L CB 0.205 42.237 42.059 -0.046 0.000 0.898 49 L HN 0.127 8.404 8.230 0.078 0.000 0.439 50 L N -4.172 116.992 121.223 -0.099 0.000 2.504 50 L HA 0.090 4.373 4.340 -0.096 0.000 0.249 50 L C -0.608 176.215 176.870 -0.079 0.000 1.120 50 L CA -0.790 53.995 54.840 -0.092 0.000 0.997 50 L CB -1.090 40.917 42.059 -0.086 0.000 1.349 50 L HN -0.450 7.732 8.230 -0.080 0.000 0.439 51 K N -1.204 119.145 120.400 -0.084 0.000 2.574 51 K HA -0.214 4.081 4.320 -0.042 0.000 0.193 51 K C -0.056 176.517 176.600 -0.045 0.000 1.035 51 K CA 0.746 56.998 56.287 -0.057 0.000 0.982 51 K CB -0.151 32.314 32.500 -0.059 0.000 0.795 51 K HN -0.077 8.107 8.250 -0.111 0.000 0.491 52 D N 0.473 120.843 120.400 -0.050 0.000 2.517 52 D HA 0.048 4.669 4.640 -0.032 0.000 0.220 52 D C -0.037 176.240 176.300 -0.038 0.000 1.158 52 D CA -0.431 53.547 54.000 -0.038 0.000 0.992 52 D CB -0.838 39.942 40.800 -0.035 0.000 1.058 52 D HN -0.214 8.007 8.370 -0.059 0.114 0.516 53 V N 0.954 120.847 119.914 -0.034 0.000 3.415 53 V HA 0.294 4.384 4.120 -0.050 0.000 0.325 53 V C -0.428 175.653 176.094 -0.023 0.000 1.313 53 V CA -0.920 61.358 62.300 -0.036 0.000 1.228 53 V CB -1.046 30.757 31.823 -0.035 0.000 1.131 53 V HN -0.487 7.685 8.190 -0.029 0.000 0.433 54 G N 0.858 109.648 108.800 -0.016 0.000 2.759 54 G HA2 0.185 4.142 3.960 -0.006 0.000 0.197 54 G HA3 0.185 4.141 3.960 -0.007 0.000 0.197 54 G C -0.468 174.432 174.900 -0.001 0.000 1.067 54 G CA 0.490 45.585 45.100 -0.008 0.000 0.742 54 G HN -0.606 7.763 8.290 -0.019 -0.090 0.651 55 S N 2.747 118.446 115.700 -0.002 0.000 2.704 55 S HA 0.288 4.868 4.470 0.008 -0.105 0.241 55 S C 0.907 175.518 174.600 0.018 0.000 1.264 55 S CA -2.424 55.779 58.200 0.005 0.000 1.236 55 S CB -0.550 62.649 63.200 -0.001 0.000 0.928 55 S HN -0.372 8.214 8.310 -0.009 -0.282 0.492 56 L N 3.153 124.393 121.223 0.028 0.000 2.201 56 L HA -0.198 4.183 4.340 0.068 0.000 0.212 56 L C 0.528 177.455 176.870 0.095 0.000 1.105 56 L CA 2.683 57.563 54.840 0.066 0.000 0.775 56 L CB -0.285 41.804 42.059 0.050 0.000 0.913 56 L HN -0.551 7.600 8.230 0.018 0.090 0.440 57 D N -2.103 118.333 120.400 0.059 0.000 2.116 57 D HA -0.471 4.201 4.640 0.054 0.000 0.193 57 D C 1.558 177.876 176.300 0.030 0.000 0.998 57 D CA 3.500 57.526 54.000 0.044 0.000 0.836 57 D CB -1.197 39.619 40.800 0.027 0.000 0.951 57 D HN 0.213 8.596 8.370 0.045 0.013 0.449 58 E N 1.006 121.219 120.200 0.022 0.000 2.038 58 E HA -0.463 3.888 4.350 0.002 0.000 0.195 58 E C 2.473 179.078 176.600 0.009 0.000 1.000 58 E CA 3.154 59.559 56.400 0.009 0.000 0.803 58 E CB -0.164 29.538 29.700 0.003 0.000 0.750 58 E HN -0.356 8.017 8.360 0.022 0.000 0.448 59 K N -1.055 119.366 120.400 0.034 0.000 2.020 59 K HA -0.373 3.954 4.320 0.011 0.000 0.212 59 K C 2.281 178.884 176.600 0.004 0.000 1.050 59 K CA 3.212 59.527 56.287 0.047 0.000 0.929 59 K CB -0.474 32.111 32.500 0.141 0.000 0.714 59 K HN -0.787 7.490 8.250 0.045 0.000 0.443 60 M N -0.501 119.112 119.600 0.022 0.000 2.082 60 M HA -0.468 3.856 4.480 -0.260 0.000 0.258 60 M C 1.743 177.988 176.300 -0.091 0.000 1.071 60 M CA 3.130 58.378 55.300 -0.087 0.000 1.103 60 M CB -0.392 32.206 32.600 -0.004 0.000 1.307 60 M HN 0.243 8.482 8.290 0.093 0.107 0.409 61 K N -2.072 118.303 120.400 -0.042 0.000 2.063 61 K HA -0.347 3.948 4.320 -0.041 0.000 0.208 61 K C 2.650 179.221 176.600 -0.048 0.000 1.048 61 K CA 3.264 59.528 56.287 -0.038 0.000 0.928 61 K CB -0.222 32.266 32.500 -0.020 0.000 0.713 61 K HN 0.255 8.494 8.250 -0.018 0.000 0.442 62 S N -0.549 115.123 115.700 -0.047 0.000 2.399 62 S HA -0.286 4.159 4.470 -0.042 0.000 0.231 62 S C 1.560 176.116 174.600 -0.074 0.000 1.022 62 S CA 3.490 61.659 58.200 -0.051 0.000 0.983 62 S CB -0.179 62.994 63.200 -0.044 0.000 0.803 62 S HN -0.106 8.113 8.310 -0.038 0.068 0.480 63 L N 0.123 121.280 121.223 -0.110 0.000 2.116 63 L HA -0.174 4.089 4.340 -0.128 0.000 0.200 63 L C 0.998 177.797 176.870 -0.119 0.000 1.084 63 L CA 2.126 56.876 54.840 -0.149 0.000 0.766 63 L CB 0.468 42.363 42.059 -0.273 0.000 0.930 63 L HN 0.004 8.025 8.230 -0.114 0.140 0.453 64 D N -1.017 119.305 120.400 -0.130 0.000 2.597 64 D HA -0.041 4.555 4.640 -0.073 0.000 0.228 64 D C 1.875 178.145 176.300 -0.050 0.000 1.120 64 D CA -0.942 53.006 54.000 -0.087 0.000 1.083 64 D CB -1.388 39.353 40.800 -0.097 0.000 1.116 64 D HN -0.022 8.253 8.370 -0.160 0.000 0.487 65 V N 1.781 121.674 119.914 -0.036 0.000 2.370 65 V HA -0.390 3.714 4.120 -0.026 0.000 0.252 65 V C 0.723 176.809 176.094 -0.014 0.000 1.068 65 V CA 2.802 65.088 62.300 -0.022 0.000 1.061 65 V CB -0.188 31.627 31.823 -0.013 0.000 0.656 65 V HN -0.058 8.078 8.190 -0.036 0.033 0.455 66 N N -3.484 115.210 118.700 -0.009 0.000 2.467 66 N HA -0.116 4.622 4.740 -0.002 0.000 0.184 66 N C -0.516 174.990 175.510 -0.006 0.000 1.106 66 N CA -0.546 52.502 53.050 -0.003 0.000 0.892 66 N CB -0.326 38.163 38.487 0.004 0.000 0.969 66 N HN -0.195 8.159 8.380 -0.009 0.021 0.454 67 Q N -1.873 117.918 119.800 -0.014 0.000 2.439 67 Q HA -0.312 4.203 4.340 -0.023 -0.189 0.325 67 Q C -0.362 175.634 176.000 -0.006 0.000 1.372 67 Q CA 0.922 56.717 55.803 -0.014 0.000 0.909 67 Q CB -1.450 27.281 28.738 -0.012 0.000 1.167 67 Q HN -0.141 7.996 8.270 -0.020 0.121 0.418 68 D N -2.289 118.109 120.400 -0.004 0.000 2.348 68 D HA -0.034 4.609 4.640 0.005 0.000 0.211 68 D C 0.238 176.541 176.300 0.005 0.000 0.998 68 D CA -0.274 53.728 54.000 0.004 0.000 0.873 68 D CB 0.158 40.964 40.800 0.011 0.000 0.925 68 D HN -0.281 8.476 8.370 -0.007 -0.391 0.524 69 S N -2.087 113.612 115.700 -0.002 0.000 3.586 69 S HA -0.361 4.104 4.470 -0.008 0.000 0.309 69 S C -1.818 172.789 174.600 0.013 0.000 1.195 69 S CA 2.125 60.327 58.200 0.003 0.000 0.895 69 S CB -2.176 61.031 63.200 0.012 0.000 0.983 69 S HN 0.153 8.714 8.310 -0.011 -0.258 0.563 70 E N -1.168 119.038 120.200 0.011 0.000 2.244 70 E HA 0.262 4.636 4.350 0.039 0.000 0.260 70 E C -1.118 175.495 176.600 0.022 0.000 0.884 70 E CA -1.175 55.243 56.400 0.029 0.000 0.777 70 E CB 2.973 32.697 29.700 0.041 0.000 1.197 70 E HN -0.044 8.676 8.360 0.005 -0.357 0.416 71 L N 6.117 127.354 121.223 0.023 0.000 2.401 71 L HA 0.119 4.578 4.340 0.009 -0.114 0.283 71 L C -0.347 176.620 176.870 0.162 0.000 1.151 71 L CA -1.435 53.431 54.840 0.043 0.000 0.942 71 L CB -2.489 39.551 42.059 -0.032 0.000 1.283 71 L HN 0.154 8.401 8.230 0.028 0.000 0.442 72 K N 3.194 123.687 120.400 0.155 0.000 2.402 72 K HA -0.227 4.223 4.320 0.216 0.000 0.265 72 K C 0.957 177.754 176.600 0.327 0.000 0.978 72 K CA 1.027 57.444 56.287 0.217 0.000 0.913 72 K CB 0.428 33.031 32.500 0.171 0.000 0.954 72 K HN 0.465 9.161 8.250 0.109 -0.381 0.511 73 F N 2.755 122.819 119.950 0.189 0.000 2.048 73 F HA -0.532 4.029 4.527 0.056 0.000 0.296 73 F C 1.788 177.673 175.800 0.142 0.000 1.109 73 F CA 5.160 63.223 58.000 0.104 0.000 1.214 73 F CB 0.173 39.202 39.000 0.048 0.000 0.963 73 F HN 0.120 8.963 8.300 0.468 -0.263 0.491 74 N N -3.191 115.810 118.700 0.502 0.000 2.244 74 N HA -0.338 4.726 4.740 0.540 0.000 0.183 74 N C 2.014 177.747 175.510 0.372 0.000 1.016 74 N CA 3.109 56.413 53.050 0.424 0.000 0.866 74 N CB -0.253 38.375 38.487 0.235 0.000 0.980 74 N HN 0.420 9.047 8.380 0.412 0.000 0.430 75 E N 0.490 120.842 120.200 0.254 0.000 2.028 75 E HA -0.344 4.069 4.350 0.105 0.000 0.190 75 E C 2.203 178.864 176.600 0.101 0.000 0.984 75 E CA 2.715 59.197 56.400 0.137 0.000 0.800 75 E CB -0.053 29.695 29.700 0.082 0.000 0.758 75 E HN -0.529 7.894 8.360 0.255 0.090 0.448 76 Y N 1.658 121.983 120.300 0.042 0.000 2.069 76 Y HA -0.470 4.046 4.550 -0.057 0.000 0.278 76 Y C 1.371 177.298 175.900 0.044 0.000 1.175 76 Y CA 3.077 61.202 58.100 0.042 0.000 1.134 76 Y CB -0.014 38.539 38.460 0.155 0.000 0.965 76 Y HN 0.049 8.521 8.280 0.321 0.000 0.498 77 W N -2.129 119.202 121.300 0.051 0.000 2.292 77 W HA -0.563 4.051 4.660 -0.076 0.000 0.304 77 W C 1.687 178.141 176.519 -0.107 0.000 1.228 77 W CA 3.261 60.582 57.345 -0.039 0.000 1.241 77 W CB -0.311 29.186 29.460 0.061 0.000 1.142 77 W HN 0.347 8.821 8.180 0.489 0.000 0.520 78 R N -1.563 118.665 120.500 -0.452 0.000 2.159 78 R HA -0.539 3.446 4.340 -0.592 0.000 0.252 78 R C 2.572 178.567 176.300 -0.508 0.000 1.144 78 R CA 2.947 58.758 56.100 -0.482 0.000 0.961 78 R CB -0.784 29.376 30.300 -0.233 0.000 0.877 78 R HN -0.617 7.472 8.270 -0.121 0.108 0.444 79 L N -0.218 120.747 121.223 -0.430 0.000 2.051 79 L HA -0.337 3.862 4.340 -0.235 0.000 0.214 79 L C 1.279 177.911 176.870 -0.397 0.000 1.076 79 L CA 3.180 57.814 54.840 -0.344 0.000 0.758 79 L CB -0.211 41.656 42.059 -0.319 0.000 0.890 79 L HN -0.105 7.872 8.230 -0.417 0.003 0.433 80 I N -3.076 117.168 120.570 -0.542 0.000 2.454 80 I HA -0.530 3.466 4.170 -0.289 0.000 0.254 80 I C 1.266 177.089 176.117 -0.490 0.000 1.156 80 I CA 3.236 64.253 61.300 -0.471 0.000 1.433 80 I CB -0.616 37.122 38.000 -0.437 0.000 1.082 80 I HN -0.017 7.689 8.210 -0.647 0.116 0.432 81 G N -0.923 107.505 108.800 -0.619 0.000 2.394 81 G HA2 -0.241 3.505 3.960 -0.357 0.000 0.215 81 G HA3 -0.241 3.457 3.960 -0.437 0.000 0.215 81 G C 0.905 175.657 174.900 -0.246 0.000 1.165 81 G CA 2.258 47.106 45.100 -0.419 0.000 0.784 81 G HN 0.260 7.935 8.290 -0.763 0.157 0.535 82 E N 2.628 122.684 120.200 -0.239 0.000 2.150 82 E HA -0.253 4.017 4.350 -0.133 0.000 0.193 82 E C 2.295 178.814 176.600 -0.135 0.000 0.985 82 E CA 2.566 58.870 56.400 -0.160 0.000 0.814 82 E CB -0.447 29.164 29.700 -0.147 0.000 0.752 82 E HN -0.761 7.326 8.360 -0.301 0.092 0.466 83 L N -0.506 120.625 121.223 -0.154 0.000 1.961 83 L HA -0.337 3.946 4.340 -0.096 0.000 0.210 83 L C 2.002 178.821 176.870 -0.085 0.000 1.072 83 L CA 3.297 58.069 54.840 -0.113 0.000 0.749 83 L CB -0.863 41.127 42.059 -0.116 0.000 0.889 83 L HN 0.531 8.638 8.230 -0.200 0.003 0.432 84 A N -2.852 119.911 122.820 -0.095 0.000 2.024 84 A HA -0.330 3.972 4.320 -0.030 0.000 0.220 84 A C 1.915 179.471 177.584 -0.046 0.000 1.164 84 A CA 2.855 54.859 52.037 -0.055 0.000 0.643 84 A CB -0.926 18.043 19.000 -0.052 0.000 0.806 84 A HN 0.136 8.091 8.150 -0.139 0.112 0.451 85 K N -1.452 118.908 120.400 -0.067 0.000 1.980 85 K HA -0.228 4.069 4.320 -0.039 0.000 0.208 85 K C 2.094 178.666 176.600 -0.046 0.000 1.043 85 K CA 2.765 59.020 56.287 -0.053 0.000 0.938 85 K CB 0.029 32.488 32.500 -0.068 0.000 0.724 85 K HN -0.103 7.963 8.250 -0.095 0.127 0.438 86 E N -0.613 119.553 120.200 -0.058 0.000 2.108 86 E HA -0.329 3.989 4.350 -0.054 0.000 0.203 86 E C 2.173 178.749 176.600 -0.039 0.000 1.022 86 E CA 3.051 59.418 56.400 -0.055 0.000 0.823 86 E CB -0.296 29.362 29.700 -0.071 0.000 0.744 86 E HN -0.070 8.133 8.360 -0.072 0.114 0.456 87 I N -2.741 117.812 120.570 -0.027 0.000 2.315 87 I HA -0.352 3.821 4.170 0.004 0.000 0.251 87 I C 1.503 177.620 176.117 -0.001 0.000 1.125 87 I CA 2.904 64.201 61.300 -0.005 0.000 1.392 87 I CB 0.242 38.244 38.000 0.005 0.000 1.065 87 I HN -0.087 8.103 8.210 -0.034 0.000 0.424 88 R N -1.400 119.095 120.500 -0.008 0.000 2.064 88 R HA -0.042 4.299 4.340 0.001 0.000 0.221 88 R C 1.812 178.106 176.300 -0.011 0.000 1.136 88 R CA 1.753 57.849 56.100 -0.005 0.000 0.980 88 R CB 0.013 30.310 30.300 -0.005 0.000 0.876 88 R HN -0.328 7.920 8.270 -0.015 0.013 0.437 89 K N 0.991 121.379 120.400 -0.020 0.000 2.280 89 K HA -0.209 4.225 4.320 -0.019 -0.125 0.202 89 K C 1.544 178.128 176.600 -0.026 0.000 1.047 89 K CA 2.548 58.821 56.287 -0.024 0.000 0.942 89 K CB -0.349 32.132 32.500 -0.031 0.000 0.739 89 K HN 0.240 8.363 8.250 -0.024 0.113 0.457 90 K N -1.061 119.320 120.400 -0.031 0.000 2.023 90 K HA -0.340 4.009 4.320 -0.054 -0.061 0.227 90 K C 1.577 178.149 176.600 -0.046 0.000 1.054 90 K CA 3.201 59.459 56.287 -0.048 0.000 0.977 90 K CB -0.087 32.377 32.500 -0.059 0.000 0.733 90 K HN -0.374 7.817 8.250 -0.024 0.045 0.451 91 K N -4.064 116.313 120.400 -0.038 0.000 3.239 91 K HA 0.209 4.509 4.320 -0.034 0.000 0.204 91 K C -1.477 175.109 176.600 -0.023 0.000 1.126 91 K CA -1.318 54.949 56.287 -0.033 0.000 0.948 91 K CB 0.536 33.013 32.500 -0.038 0.000 0.818 91 K HN -0.692 7.538 8.250 -0.034 0.000 0.480 92 D N 3.093 123.481 120.400 -0.020 0.000 2.619 92 D HA -0.172 4.461 4.640 -0.012 0.000 0.238 92 D C -0.442 175.850 176.300 -0.014 0.000 1.158 92 D CA 2.313 56.304 54.000 -0.015 0.000 1.251 92 D CB -1.404 39.388 40.800 -0.013 0.000 1.134 92 D HN 0.318 8.574 8.370 -0.023 0.100 0.487 93 L N 0.461 121.676 121.223 -0.013 0.000 1.326 93 L HA 0.009 4.342 4.340 -0.011 0.000 0.115 93 L C -0.676 176.187 176.870 -0.011 0.000 1.379 93 L CA 1.823 56.656 54.840 -0.012 0.000 1.199 93 L CB 1.076 43.126 42.059 -0.015 0.000 2.485 93 L HN -0.240 7.967 8.230 -0.013 0.015 0.472 94 K N -2.025 118.367 120.400 -0.013 0.000 2.380 94 K HA 0.298 4.612 4.320 -0.009 0.000 0.200 94 K C -0.811 175.782 176.600 -0.010 0.000 1.201 94 K CA 0.601 56.881 56.287 -0.011 0.000 0.916 94 K CB 3.024 35.517 32.500 -0.013 0.000 1.187 94 K HN -0.045 8.196 8.250 -0.016 0.000 0.498 95 I N -0.670 119.892 120.570 -0.013 0.000 2.497 95 I HA 0.312 4.478 4.170 -0.007 0.000 0.284 95 I C -2.171 173.939 176.117 -0.012 0.000 1.060 95 I CA 0.051 61.344 61.300 -0.011 0.000 1.071 95 I CB 1.175 39.166 38.000 -0.014 0.000 1.216 95 I HN 0.039 8.145 8.210 -0.016 0.095 0.442 96 R N 0.000 120.496 120.500 -0.006 0.000 2.786 96 R HA 0.000 4.338 4.340 -0.004 0.000 0.208 96 R CA 0.000 56.099 56.100 -0.002 0.000 0.921 96 R CB 0.000 30.300 30.300 0.001 0.000 0.687 96 R HN 0.000 8.267 8.270 -0.006 0.000 0.535