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 1dip_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDLVKNHLMY AVREEVEILK EQIRELVEKN SQLERENTLL KTLASPEQLE DATA SEQUENCE KFQSRLSPEE PAPETPEAPE APGGSAV 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 4.450 4.480 -0.051 0.000 0.000 1 M C 0.000 176.267 176.300 -0.055 0.000 0.000 1 M CA 0.000 55.272 55.300 -0.046 0.000 0.000 1 M CB 0.000 32.573 32.600 -0.045 0.000 0.000 2 D N -0.205 120.149 120.400 -0.076 0.000 2.538 2 D HA 0.177 4.778 4.640 -0.065 0.000 0.241 2 D C -0.004 176.221 176.300 -0.125 0.000 1.297 2 D CA 0.222 54.175 54.000 -0.079 0.000 0.804 2 D CB 0.991 41.756 40.800 -0.059 0.000 1.122 2 D HN 0.285 8.605 8.370 -0.084 0.000 0.519 3 L N -3.728 117.386 121.223 -0.183 0.000 2.357 3 L HA 0.255 4.438 4.340 -0.262 0.000 0.211 3 L C 0.952 177.487 176.870 -0.557 0.000 1.075 3 L CA 2.004 56.655 54.840 -0.315 0.000 0.830 3 L CB -0.740 41.135 42.059 -0.307 0.000 0.996 3 L HN -0.777 7.358 8.230 -0.159 0.000 0.467 4 V N -0.978 118.684 119.914 -0.419 0.000 2.407 4 V HA -0.256 3.422 4.120 -0.737 0.000 0.248 4 V C 0.784 176.822 176.094 -0.093 0.000 1.055 4 V CA 2.108 64.205 62.300 -0.339 0.000 1.049 4 V CB -0.481 31.306 31.823 -0.060 0.000 0.662 4 V HN -0.304 7.727 8.190 -0.264 0.000 0.455 5 K N -3.414 116.941 120.400 -0.075 0.000 2.911 5 K HA -0.072 4.279 4.320 0.053 0.000 0.239 5 K C -0.789 175.803 176.600 -0.012 0.000 1.090 5 K CA 0.459 56.745 56.287 -0.001 0.000 1.225 5 K CB -1.336 31.159 32.500 -0.007 0.000 1.087 5 K HN -0.096 8.082 8.250 -0.108 0.007 0.464 6 N N -1.646 117.033 118.700 -0.035 0.000 2.441 6 N HA 0.108 4.844 4.740 -0.006 0.000 0.257 6 N C 0.043 175.580 175.510 0.045 0.000 1.058 6 N CA 1.394 54.426 53.050 -0.031 0.000 0.853 6 N CB 2.366 40.789 38.487 -0.106 0.000 1.694 6 N HN -0.323 7.894 8.380 -0.077 0.117 0.542 7 H N 0.836 119.788 119.070 -0.196 0.000 2.930 7 H HA 0.204 4.687 4.556 -0.122 0.000 0.307 7 H C 0.413 175.659 175.328 -0.138 0.000 1.247 7 H CA -1.485 54.412 56.048 -0.253 0.000 1.181 7 H CB -1.371 28.053 29.762 -0.564 0.000 1.390 7 H HN -0.111 8.055 8.280 -0.190 0.000 0.549 8 L N 0.897 122.220 121.223 0.167 0.000 2.465 8 L HA -0.102 4.423 4.340 0.213 -0.057 0.224 8 L C 0.843 177.805 176.870 0.154 0.000 1.145 8 L CA 1.421 56.362 54.840 0.168 0.000 0.834 8 L CB -0.471 41.660 42.059 0.121 0.000 0.944 8 L HN -0.272 7.936 8.230 0.148 0.111 0.451 9 M N -1.476 118.204 119.600 0.132 0.000 2.562 9 M HA -0.249 4.276 4.480 0.075 0.000 0.257 9 M C 0.663 177.045 176.300 0.135 0.000 1.099 9 M CA 2.432 57.794 55.300 0.103 0.000 1.099 9 M CB 0.012 32.658 32.600 0.077 0.000 1.427 9 M HN -0.375 7.925 8.290 0.122 0.063 0.489 10 Y N -4.394 115.849 120.300 -0.094 0.000 2.482 10 Y HA -0.053 4.450 4.550 -0.080 0.000 0.270 10 Y C -1.230 174.567 175.900 -0.173 0.000 1.152 10 Y CA -0.672 57.346 58.100 -0.138 0.000 1.292 10 Y CB 0.427 38.765 38.460 -0.202 0.000 1.070 10 Y HN -0.364 7.906 8.280 0.317 0.200 0.528 11 A N -4.225 118.577 122.820 -0.031 0.000 2.380 11 A HA 0.003 4.156 4.320 -0.279 0.000 0.178 11 A C -1.561 176.015 177.584 -0.014 0.000 2.395 11 A CA 0.398 52.267 52.037 -0.280 0.000 1.371 11 A CB 1.310 19.763 19.000 -0.912 0.000 1.141 11 A HN -0.696 7.410 8.150 0.255 0.197 0.399 12 V N 0.056 120.052 119.914 0.137 0.000 4.253 12 V HA -0.494 3.674 4.120 0.137 0.035 0.233 12 V C -1.715 174.433 176.094 0.090 0.000 0.511 12 V CA 0.735 63.100 62.300 0.108 0.000 0.872 12 V CB -0.375 31.483 31.823 0.058 0.000 0.899 12 V HN -0.235 8.015 8.190 0.271 0.102 1.196 13 R N -1.629 118.947 120.500 0.127 0.000 2.549 13 R HA -0.271 4.091 4.340 0.037 0.000 0.336 13 R C -1.028 175.324 176.300 0.087 0.000 0.891 13 R CA 1.412 57.568 56.100 0.093 0.000 1.102 13 R CB -0.909 29.484 30.300 0.154 0.000 0.899 13 R HN 0.017 8.390 8.270 0.212 0.024 0.407 14 E N 5.590 125.821 120.200 0.052 0.000 1.337 14 E HA 0.013 4.391 4.350 0.046 0.000 0.210 14 E C -0.652 175.965 176.600 0.027 0.000 1.024 14 E CA 0.532 56.958 56.400 0.044 0.000 1.046 14 E CB 0.613 30.343 29.700 0.049 0.000 4.653 14 E HN 0.448 8.829 8.360 0.035 0.000 0.704 15 E N -0.360 119.853 120.200 0.021 0.000 2.205 15 E HA 0.045 4.402 4.350 0.013 0.000 0.219 15 E C -0.845 175.758 176.600 0.006 0.000 0.948 15 E CA 0.884 57.291 56.400 0.012 0.000 0.993 15 E CB 1.498 31.204 29.700 0.010 0.000 1.441 15 E HN -0.142 8.232 8.360 0.023 0.000 0.511 16 V N -0.539 119.375 119.914 -0.000 0.000 2.711 16 V HA 0.216 4.333 4.120 -0.005 0.000 0.304 16 V C -0.535 175.548 176.094 -0.018 0.000 1.097 16 V CA -0.779 61.517 62.300 -0.007 0.000 0.906 16 V CB 2.505 34.324 31.823 -0.007 0.000 1.015 16 V HN -0.191 7.999 8.190 -0.001 0.000 0.427 17 E N 5.393 125.577 120.200 -0.025 0.000 2.153 17 E HA -0.302 4.015 4.350 -0.055 0.000 0.194 17 E C 1.914 178.490 176.600 -0.040 0.000 0.988 17 E CA 3.603 59.977 56.400 -0.044 0.000 0.811 17 E CB -0.261 29.408 29.700 -0.052 0.000 0.746 17 E HN 0.556 8.904 8.360 -0.020 0.000 0.466 18 I N -1.390 119.162 120.570 -0.029 0.000 2.233 18 I HA -0.363 3.790 4.170 -0.029 0.000 0.243 18 I C 1.821 177.924 176.117 -0.022 0.000 1.093 18 I CA 3.389 64.673 61.300 -0.025 0.000 1.380 18 I CB -0.154 37.834 38.000 -0.019 0.000 1.067 18 I HN -0.170 8.009 8.210 -0.024 0.017 0.413 19 L N -0.979 120.233 121.223 -0.018 0.000 2.275 19 L HA -0.194 4.138 4.340 -0.013 0.000 0.215 19 L C 1.818 178.678 176.870 -0.017 0.000 1.119 19 L CA 2.620 57.452 54.840 -0.014 0.000 0.790 19 L CB -0.622 41.432 42.059 -0.009 0.000 0.919 19 L HN -0.251 7.970 8.230 -0.016 0.000 0.443 20 K N -0.019 120.367 120.400 -0.023 0.000 2.062 20 K HA -0.314 3.995 4.320 -0.019 0.000 0.205 20 K C 2.250 178.830 176.600 -0.033 0.000 1.051 20 K CA 3.602 59.873 56.287 -0.027 0.000 0.941 20 K CB -0.284 32.193 32.500 -0.039 0.000 0.719 20 K HN 0.043 8.144 8.250 -0.025 0.134 0.440 21 E N -0.568 119.608 120.200 -0.039 0.000 2.358 21 E HA -0.221 4.104 4.350 -0.042 0.000 0.195 21 E C 2.453 179.037 176.600 -0.027 0.000 1.010 21 E CA 2.661 59.038 56.400 -0.039 0.000 0.856 21 E CB -0.131 29.542 29.700 -0.044 0.000 0.795 21 E HN -0.245 8.091 8.360 -0.040 0.000 0.504 22 Q N -0.183 119.603 119.800 -0.023 0.000 2.096 22 Q HA -0.215 4.115 4.340 -0.017 0.000 0.197 22 Q C 2.604 178.595 176.000 -0.014 0.000 0.964 22 Q CA 3.165 58.958 55.803 -0.017 0.000 0.838 22 Q CB 0.209 28.938 28.738 -0.014 0.000 0.906 22 Q HN -0.205 7.894 8.270 -0.023 0.157 0.444 23 I N -0.225 120.337 120.570 -0.014 0.000 2.439 23 I HA -0.328 3.836 4.170 -0.008 0.000 0.251 23 I C 1.857 177.967 176.117 -0.011 0.000 1.139 23 I CA 1.935 63.229 61.300 -0.010 0.000 1.438 23 I CB -0.428 37.567 38.000 -0.008 0.000 1.085 23 I HN -0.107 8.094 8.210 -0.015 0.000 0.427 24 R N -0.756 119.734 120.500 -0.015 0.000 2.090 24 R HA -0.323 4.010 4.340 -0.012 0.000 0.228 24 R C 2.243 178.534 176.300 -0.015 0.000 1.110 24 R CA 3.049 59.140 56.100 -0.016 0.000 0.973 24 R CB -0.207 30.078 30.300 -0.024 0.000 0.869 24 R HN -0.113 8.045 8.270 -0.019 0.101 0.440 25 E N -0.405 119.785 120.200 -0.016 0.000 2.299 25 E HA -0.113 4.228 4.350 -0.014 0.000 0.193 25 E C 2.593 179.186 176.600 -0.011 0.000 0.998 25 E CA 2.480 58.871 56.400 -0.014 0.000 0.851 25 E CB -0.447 29.243 29.700 -0.016 0.000 0.795 25 E HN -0.259 7.899 8.360 -0.018 0.191 0.492 26 L N -0.446 120.771 121.223 -0.010 0.000 2.209 26 L HA -0.091 4.244 4.340 -0.008 0.000 0.207 26 L C 1.822 178.688 176.870 -0.007 0.000 1.094 26 L CA 2.908 57.743 54.840 -0.008 0.000 0.790 26 L CB -0.357 41.698 42.059 -0.007 0.000 0.932 26 L HN -0.047 8.025 8.230 -0.011 0.151 0.447 27 V N -0.841 119.069 119.914 -0.007 0.000 2.788 27 V HA -0.318 3.800 4.120 -0.004 0.000 0.251 27 V C 2.296 178.387 176.094 -0.005 0.000 1.068 27 V CA 3.828 66.126 62.300 -0.005 0.000 1.090 27 V CB -0.661 31.160 31.823 -0.004 0.000 0.710 27 V HN -0.059 8.036 8.190 -0.008 0.090 0.467 28 E N 0.315 120.511 120.200 -0.007 0.000 2.158 28 E HA -0.191 4.156 4.350 -0.005 0.000 0.191 28 E C 2.215 178.811 176.600 -0.006 0.000 0.982 28 E CA 3.130 59.526 56.400 -0.007 0.000 0.823 28 E CB -0.174 29.520 29.700 -0.009 0.000 0.766 28 E HN -0.176 8.072 8.360 -0.008 0.107 0.468 29 K N -2.076 118.320 120.400 -0.007 0.000 2.167 29 K HA -0.174 4.142 4.320 -0.007 0.000 0.203 29 K C 1.862 178.459 176.600 -0.006 0.000 1.052 29 K CA 2.711 58.994 56.287 -0.007 0.000 0.956 29 K CB -0.166 32.330 32.500 -0.008 0.000 0.735 29 K HN -0.137 8.000 8.250 -0.008 0.108 0.451 30 N N -0.257 118.439 118.700 -0.005 0.000 2.216 30 N HA -0.173 4.564 4.740 -0.005 0.000 0.183 30 N C 2.039 177.546 175.510 -0.004 0.000 1.017 30 N CA 2.994 56.041 53.050 -0.004 0.000 0.861 30 N CB 0.019 38.504 38.487 -0.004 0.000 0.986 30 N HN -0.255 8.019 8.380 -0.006 0.102 0.428 31 S N 0.988 116.686 115.700 -0.003 0.000 2.387 31 S HA -0.277 4.192 4.470 -0.002 0.000 0.226 31 S C 1.632 176.231 174.600 -0.003 0.000 1.026 31 S CA 3.542 61.740 58.200 -0.003 0.000 0.972 31 S CB 0.045 63.244 63.200 -0.002 0.000 0.814 31 S HN -0.180 8.023 8.310 -0.004 0.105 0.477 32 Q N 1.744 121.542 119.800 -0.004 0.000 2.172 32 Q HA -0.222 4.116 4.340 -0.003 0.000 0.200 32 Q C 2.434 178.431 176.000 -0.004 0.000 0.964 32 Q CA 2.996 58.797 55.803 -0.004 0.000 0.855 32 Q CB 0.149 28.884 28.738 -0.005 0.000 0.918 32 Q HN -0.408 7.860 8.270 -0.004 0.000 0.444 33 L N -1.609 119.611 121.223 -0.005 0.000 2.418 33 L HA -0.103 4.233 4.340 -0.005 0.000 0.218 33 L C 1.999 178.867 176.870 -0.004 0.000 1.125 33 L CA 2.398 57.235 54.840 -0.005 0.000 0.835 33 L CB 0.090 42.145 42.059 -0.006 0.000 0.953 33 L HN -0.017 8.000 8.230 -0.005 0.210 0.454 34 E N -0.071 120.127 120.200 -0.003 0.000 2.170 34 E HA -0.287 4.062 4.350 -0.003 0.000 0.191 34 E C 2.194 178.793 176.600 -0.002 0.000 0.981 34 E CA 3.390 59.788 56.400 -0.003 0.000 0.830 34 E CB 0.029 29.728 29.700 -0.002 0.000 0.775 34 E HN -0.062 8.054 8.360 -0.003 0.242 0.470 35 R N -1.027 119.471 120.500 -0.002 0.000 2.127 35 R HA -0.114 4.226 4.340 -0.001 0.000 0.217 35 R C 2.334 178.632 176.300 -0.002 0.000 1.074 35 R CA 2.662 58.761 56.100 -0.001 0.000 0.991 35 R CB 0.185 30.484 30.300 -0.001 0.000 0.895 35 R HN -0.196 8.073 8.270 -0.002 0.000 0.450 36 E N -0.891 119.307 120.200 -0.003 0.000 2.107 36 E HA -0.275 4.073 4.350 -0.003 0.000 0.191 36 E C 1.932 178.529 176.600 -0.005 0.000 0.982 36 E CA 3.043 59.441 56.400 -0.004 0.000 0.809 36 E CB -0.144 29.553 29.700 -0.005 0.000 0.756 36 E HN -0.209 8.148 8.360 -0.003 0.000 0.459 37 N N -1.303 117.394 118.700 -0.005 0.000 2.216 37 N HA -0.152 4.583 4.740 -0.007 0.000 0.183 37 N C 2.180 177.688 175.510 -0.004 0.000 1.017 37 N CA 3.114 56.161 53.050 -0.006 0.000 0.861 37 N CB 0.133 38.617 38.487 -0.006 0.000 0.986 37 N HN -0.151 8.113 8.380 -0.004 0.113 0.428 38 T N 2.784 117.336 114.554 -0.002 0.000 2.951 38 T HA -0.226 4.124 4.350 -0.000 0.000 0.268 38 T C 1.779 176.479 174.700 0.000 0.000 1.073 38 T CA 3.600 65.699 62.100 -0.000 0.000 1.134 38 T CB -0.320 68.548 68.868 0.000 0.000 0.884 38 T HN -0.233 7.900 8.240 -0.002 0.106 0.479 39 L N 3.089 124.312 121.223 -0.001 0.000 2.072 39 L HA -0.046 4.295 4.340 0.002 0.000 0.205 39 L C 1.425 178.295 176.870 -0.000 0.000 1.079 39 L CA 3.007 57.847 54.840 0.000 0.000 0.752 39 L CB 0.059 42.118 42.059 -0.001 0.000 0.906 39 L HN -0.184 7.829 8.230 -0.002 0.216 0.436 40 L N -2.998 118.223 121.223 -0.003 0.000 2.313 40 L HA -0.298 4.040 4.340 -0.004 0.000 0.214 40 L C 2.145 179.012 176.870 -0.004 0.000 1.119 40 L CA 2.616 57.453 54.840 -0.005 0.000 0.809 40 L CB -0.638 41.415 42.059 -0.010 0.000 0.933 40 L HN -0.147 8.081 8.230 -0.004 0.000 0.449 41 K N -0.230 120.168 120.400 -0.003 0.000 2.062 41 K HA -0.183 4.135 4.320 -0.003 0.000 0.205 41 K C 1.595 178.198 176.600 0.006 0.000 1.051 41 K CA 2.655 58.942 56.287 -0.000 0.000 0.941 41 K CB 0.120 32.620 32.500 0.000 0.000 0.719 41 K HN -0.054 8.056 8.250 -0.002 0.139 0.440 42 T N -1.139 113.419 114.554 0.006 0.000 2.942 42 T HA -0.123 4.235 4.350 0.012 0.000 0.265 42 T C 2.309 177.016 174.700 0.012 0.000 1.062 42 T CA 2.596 64.702 62.100 0.010 0.000 1.139 42 T CB -0.015 68.858 68.868 0.008 0.000 0.883 42 T HN -0.266 7.977 8.240 0.004 0.000 0.468 43 L N 1.260 122.489 121.223 0.010 0.000 2.093 43 L HA -0.216 4.133 4.340 0.014 0.000 0.208 43 L C 0.114 176.994 176.870 0.018 0.000 1.085 43 L CA 2.255 57.102 54.840 0.012 0.000 0.755 43 L CB -0.244 41.819 42.059 0.007 0.000 0.904 43 L HN -0.193 8.040 8.230 0.006 0.000 0.435 44 A N -6.263 116.565 122.820 0.014 0.000 2.307 44 A HA 0.118 4.455 4.320 0.029 0.000 0.218 44 A C 0.360 177.967 177.584 0.038 0.000 1.228 44 A CA 0.430 52.478 52.037 0.019 0.000 0.857 44 A CB -0.484 18.511 19.000 -0.010 0.000 0.897 44 A HN -0.499 7.555 8.150 0.007 0.101 0.495 45 S N -0.150 115.571 115.700 0.035 0.000 2.348 45 S HA 0.085 4.582 4.470 0.045 0.000 0.219 45 S C -0.589 174.043 174.600 0.054 0.000 1.033 45 S CA 3.696 61.921 58.200 0.041 0.000 0.974 45 S CB -1.240 61.976 63.200 0.027 0.000 0.868 45 S HN -0.558 7.554 8.310 0.026 0.214 0.459 46 P HA -0.036 4.406 4.420 0.036 0.000 0.196 46 P C -0.110 177.226 177.300 0.060 0.000 1.151 46 P CA 0.766 63.891 63.100 0.042 0.000 0.857 46 P CB 0.181 31.898 31.700 0.029 0.000 0.703 47 E N -0.307 119.926 120.200 0.056 0.000 2.283 47 E HA 0.178 4.592 4.350 0.107 0.000 0.258 47 E C -1.741 174.904 176.600 0.074 0.000 0.893 47 E CA -0.092 56.352 56.400 0.073 0.000 0.798 47 E CB 1.055 30.780 29.700 0.041 0.000 1.242 47 E HN 0.160 8.546 8.360 0.044 0.000 0.414 48 Q N 2.606 122.470 119.800 0.106 0.000 1.888 48 Q HA 0.066 4.442 4.340 0.060 0.000 0.197 48 Q C -1.308 174.744 176.000 0.086 0.000 0.822 48 Q CA 0.407 56.254 55.803 0.073 0.000 0.909 48 Q CB 0.848 29.612 28.738 0.042 0.000 1.268 48 Q HN 0.356 8.725 8.270 0.165 0.000 0.388 49 L N -1.043 120.288 121.223 0.179 0.000 2.563 49 L HA 0.420 4.790 4.340 0.049 0.000 0.255 49 L C -1.225 175.832 176.870 0.311 0.000 1.444 49 L CA -0.799 54.161 54.840 0.199 0.000 1.526 49 L CB 2.706 44.870 42.059 0.174 0.000 1.929 49 L HN -0.636 7.732 8.230 0.230 0.000 0.563 50 E N -2.540 117.954 120.200 0.490 0.000 3.385 50 E HA 0.061 4.523 4.350 0.187 0.000 0.206 50 E C -1.679 175.108 176.600 0.313 0.000 0.997 50 E CA -0.941 55.644 56.400 0.307 0.000 1.278 50 E CB -0.222 29.592 29.700 0.190 0.000 1.165 50 E HN 0.071 8.798 8.360 0.612 0.000 0.452 51 K N -2.551 117.902 120.400 0.088 0.000 7.525 51 K HA -0.267 3.095 4.320 -1.596 0.000 0.614 51 K C -1.501 174.624 176.600 -0.790 0.000 2.593 51 K CA 0.900 56.675 56.287 -0.855 0.000 1.986 51 K CB -0.696 31.597 32.500 -0.344 0.000 1.989 51 K HN -0.122 8.291 8.250 0.381 0.066 0.290 52 F N -6.649 113.301 119.950 -0.000 0.000 2.302 52 F HA 0.043 4.570 4.527 -0.000 0.000 0.413 52 F C -0.659 175.141 175.800 -0.000 0.000 0.835 52 F CA 0.226 58.226 58.000 -0.000 0.000 0.891 52 F CB 0.848 39.848 39.000 -0.000 0.000 1.125 52 F HN -0.023 7.067 8.300 -2.017 0.000 0.586 53 Q N 1.104 120.819 119.800 -0.142 0.000 2.214 53 Q HA 0.159 4.575 4.340 0.127 0.000 0.168 53 Q C 0.881 176.832 176.000 -0.081 0.000 1.047 53 Q CA -0.294 55.533 55.803 0.041 0.000 1.102 53 Q CB 1.163 29.996 28.738 0.159 0.000 1.458 53 Q HN -0.227 7.500 8.270 -0.904 0.000 0.561 54 S N -1.606 114.072 115.700 -0.036 0.000 2.548 54 S HA -0.109 4.327 4.470 -0.057 0.000 0.215 54 S C 0.244 174.806 174.600 -0.064 0.000 0.976 54 S CA 1.280 59.453 58.200 -0.046 0.000 0.908 54 S CB -0.107 63.083 63.200 -0.016 0.000 0.781 54 S HN 0.473 8.787 8.310 0.005 0.000 0.519 55 R N -0.120 120.335 120.500 -0.075 0.000 2.057 55 R HA -0.034 4.277 4.340 -0.048 0.000 0.224 55 R C -0.033 176.195 176.300 -0.119 0.000 1.136 55 R CA 1.626 57.684 56.100 -0.070 0.000 0.968 55 R CB -0.800 29.480 30.300 -0.034 0.000 0.863 55 R HN -0.003 8.172 8.270 -0.070 0.053 0.433 56 L N -2.784 118.306 121.223 -0.222 0.000 2.121 56 L HA 0.055 4.296 4.340 -0.165 0.000 0.200 56 L C 0.378 177.103 176.870 -0.242 0.000 1.132 56 L CA 1.031 55.715 54.840 -0.260 0.000 0.782 56 L CB -0.131 41.668 42.059 -0.434 0.000 0.940 56 L HN -0.473 7.585 8.230 -0.287 0.000 0.458 57 S N -1.991 113.506 115.700 -0.338 0.000 2.557 57 S HA 0.320 4.703 4.470 -0.145 0.000 0.291 57 S C -2.718 171.775 174.600 -0.177 0.000 1.116 57 S CA -3.198 54.876 58.200 -0.211 0.000 0.992 57 S CB 1.504 64.593 63.200 -0.185 0.000 1.028 57 S HN -0.519 7.459 8.310 -0.554 0.000 0.484 58 P HA 0.325 4.865 4.420 -0.052 -0.151 0.280 58 P C -1.351 175.932 177.300 -0.029 0.000 1.300 58 P CA -0.495 62.573 63.100 -0.055 0.000 0.785 58 P CB 0.087 31.765 31.700 -0.038 0.000 0.874 59 E N 4.139 124.337 120.200 -0.004 0.000 2.315 59 E HA 0.036 4.393 4.350 0.012 0.000 0.256 59 E C -1.854 174.775 176.600 0.048 0.000 1.148 59 E CA -1.218 55.194 56.400 0.021 0.000 0.898 59 E CB 2.358 32.073 29.700 0.025 0.000 1.708 59 E HN -0.534 7.827 8.360 0.002 0.000 0.473 60 E N -0.327 119.904 120.200 0.053 0.000 2.291 60 E HA -0.179 4.199 4.350 0.046 0.000 0.181 60 E C -2.223 174.402 176.600 0.041 0.000 1.480 60 E CA -0.094 56.340 56.400 0.056 0.000 0.674 60 E CB -1.240 28.513 29.700 0.087 0.000 1.108 60 E HN 0.053 8.441 8.360 0.046 0.000 0.357 61 P HA 0.049 4.482 4.420 0.021 0.000 0.279 61 P C -0.456 176.855 177.300 0.018 0.000 1.239 61 P CA -0.261 62.851 63.100 0.021 0.000 0.789 61 P CB 0.520 32.229 31.700 0.015 0.000 0.933 62 A N 2.454 125.284 122.820 0.016 0.000 2.861 62 A HA -0.165 4.163 4.320 0.012 0.000 0.672 62 A C -2.055 175.538 177.584 0.014 0.000 0.374 62 A CA -0.315 51.730 52.037 0.013 0.000 0.264 62 A CB -0.902 18.105 19.000 0.010 0.000 3.872 62 A HN 0.004 8.164 8.150 0.016 0.000 0.543 63 P HA 0.120 4.547 4.420 0.012 0.000 0.318 63 P C -0.550 176.754 177.300 0.008 0.000 1.309 63 P CA -1.045 62.061 63.100 0.010 0.000 0.736 63 P CB 0.957 32.661 31.700 0.007 0.000 1.440 64 E N -0.461 119.742 120.200 0.005 0.000 1.774 64 E HA -0.186 4.167 4.350 0.004 0.000 0.265 64 E C -1.083 175.519 176.600 0.003 0.000 1.207 64 E CA 0.739 57.141 56.400 0.003 0.000 1.054 64 E CB -1.282 28.418 29.700 0.001 0.000 1.074 64 E HN 0.124 8.487 8.360 0.004 0.000 0.433 65 T N 4.758 119.315 114.554 0.004 0.000 2.894 65 T HA 0.294 4.646 4.350 0.003 0.000 0.309 65 T C -2.301 172.402 174.700 0.004 0.000 1.208 65 T CA -2.536 59.566 62.100 0.004 0.000 1.016 65 T CB 1.103 69.974 68.868 0.004 0.000 1.192 65 T HN -0.426 7.797 8.240 0.005 0.020 0.491 66 P HA 0.382 4.804 4.420 0.003 0.000 0.297 66 P C -1.743 175.559 177.300 0.003 0.000 1.303 66 P CA -0.544 62.557 63.100 0.003 0.000 0.753 66 P CB 0.948 32.649 31.700 0.002 0.000 1.281 67 E N -1.328 118.874 120.200 0.003 0.000 3.269 67 E HA 0.087 4.439 4.350 0.003 0.000 0.221 67 E C -1.261 175.340 176.600 0.003 0.000 1.113 67 E CA -0.061 56.341 56.400 0.003 0.000 1.385 67 E CB -0.436 29.266 29.700 0.003 0.000 1.345 67 E HN 0.209 8.571 8.360 0.003 0.000 0.435 68 A N 1.010 123.831 122.820 0.002 0.000 2.583 68 A HA 0.227 4.548 4.320 0.002 0.000 0.298 68 A C -2.903 174.682 177.584 0.002 0.000 1.055 68 A CA -0.859 51.179 52.037 0.002 0.000 0.714 68 A CB 0.717 19.718 19.000 0.002 0.000 1.277 68 A HN -0.348 7.750 8.150 0.002 0.054 0.406 69 P HA 0.233 4.654 4.420 0.002 0.000 0.279 69 P C -1.409 175.892 177.300 0.001 0.000 1.318 69 P CA -0.192 62.909 63.100 0.001 0.000 0.819 69 P CB -0.108 31.593 31.700 0.001 0.000 0.927 70 E N 2.539 122.740 120.200 0.001 0.000 3.428 70 E HA 0.112 4.463 4.350 0.001 0.000 0.191 70 E C -0.917 175.684 176.600 0.001 0.000 0.980 70 E CA -0.163 56.237 56.400 0.001 0.000 1.305 70 E CB 0.725 30.426 29.700 0.001 0.000 1.105 70 E HN 0.405 8.766 8.360 0.001 0.000 0.455 71 A N 1.257 124.077 122.820 0.001 0.000 2.306 71 A HA 0.360 4.680 4.320 0.001 0.000 0.314 71 A C -1.912 175.673 177.584 0.001 0.000 1.164 71 A CA -1.190 50.847 52.037 0.001 0.000 0.822 71 A CB -0.124 18.876 19.000 0.001 0.000 1.130 71 A HN -0.251 7.900 8.150 0.001 0.000 0.496 72 P HA 0.052 4.472 4.420 0.000 0.000 0.278 72 P C -0.950 176.350 177.300 0.000 0.000 1.238 72 P CA -0.125 62.976 63.100 0.000 0.000 0.794 72 P CB 0.613 32.313 31.700 0.000 0.000 0.955 73 G N 1.310 110.110 108.800 0.000 0.000 2.329 73 G HA2 -0.162 3.798 3.960 0.000 0.000 0.234 73 G HA3 -0.162 3.798 3.960 0.000 0.000 0.234 73 G C 1.047 175.948 174.900 0.000 0.000 2.693 73 G CA -0.965 44.135 45.100 0.000 0.000 1.036 73 G HN -0.163 8.128 8.290 0.000 0.000 0.602 74 G N 1.547 110.348 108.800 0.000 0.000 2.586 74 G HA2 -0.147 3.813 3.960 0.000 0.000 0.218 74 G HA3 -0.147 3.813 3.960 0.000 0.000 0.218 74 G C 0.347 175.247 174.900 0.000 0.000 1.216 74 G CA 0.837 45.937 45.100 0.000 0.000 0.786 74 G HN 0.082 8.372 8.290 0.000 0.000 0.583 75 S N 0.030 115.731 115.700 0.000 0.000 2.235 75 S HA 0.123 4.593 4.470 0.000 0.000 0.152 75 S C -0.781 173.819 174.600 0.000 0.000 1.649 75 S CA -0.158 58.042 58.200 0.000 0.000 1.277 75 S CB -0.130 63.070 63.200 0.000 0.000 1.299 75 S HN -0.230 8.080 8.310 0.000 0.000 0.388 76 A N 3.795 126.615 122.820 0.000 0.000 1.984 76 A HA -0.034 4.286 4.320 0.000 0.000 0.214 76 A C -0.041 177.543 177.584 0.000 0.000 1.173 76 A CA 1.377 53.414 52.037 0.000 0.000 0.673 76 A CB 0.193 19.193 19.000 0.000 0.000 0.830 76 A HN 0.570 8.721 8.150 0.000 0.000 0.453 77 V N 0.000 119.914 119.914 0.001 0.000 0.000 77 V HA 0.000 4.120 4.120 0.001 0.000 0.000 77 V CA 0.000 62.300 62.300 0.001 0.000 0.000 77 V CB 0.000 31.823 31.823 0.001 0.000 0.000 77 V HN 0.000 8.190 8.190 0.001 0.000 0.000