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 2iz4_1_A DATA FIRST_RESID 1 DATA SEQUENCE QcYFIPNQSL KPNEcQDLKG VSHPLNSVWK TKDcEEcTcG QDAISccNTA DATA SEQUENCE AIPTGYDTNK cQKILNKKTc TYTVVEKKDP GKTcDVTGWV L 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 Q HA 0.000 4.347 4.340 0.012 0.000 0.214 1 Q C 0.000 176.009 176.000 0.015 0.000 1.003 1 Q CA 0.000 55.808 55.803 0.008 0.000 1.022 1 Q CB 0.000 28.739 28.738 0.001 0.000 1.108 2 c N -0.433 118.167 118.600 0.001 0.000 2.871 2 c HA 0.790 5.392 4.570 0.053 0.000 0.351 2 c C -1.612 172.511 174.090 0.055 0.000 1.338 2 c CA -1.405 54.915 56.329 -0.016 0.000 1.686 2 c CB 2.632 45.037 42.510 -0.174 0.000 2.135 2 c HN -0.438 7.787 8.230 -0.008 0.000 0.476 3 Y N -3.121 117.018 120.300 -0.268 0.000 2.474 3 Y HA 0.236 4.692 4.550 -0.157 0.000 0.326 3 Y C -2.749 172.985 175.900 -0.277 0.000 1.160 3 Y CA -1.656 56.322 58.100 -0.203 0.000 1.056 3 Y CB 0.661 39.083 38.460 -0.062 0.000 1.330 3 Y HN 0.596 8.760 8.280 -0.192 0.000 0.447 4 F N 3.881 123.745 119.950 -0.144 0.000 2.418 4 F HA 0.427 4.935 4.527 -0.286 -0.153 0.341 4 F C 0.362 176.042 175.800 -0.200 0.000 1.120 4 F CA -0.247 57.630 58.000 -0.205 0.000 1.232 4 F CB 1.278 40.239 39.000 -0.066 0.000 1.175 4 F HN 0.049 8.459 8.300 0.184 0.000 0.569 5 I N 1.307 121.872 120.570 -0.008 0.000 2.465 5 I HA 0.407 4.637 4.170 0.101 0.000 0.291 5 I C -2.245 173.925 176.117 0.089 0.000 1.014 5 I CA -3.541 57.778 61.300 0.032 0.000 1.093 5 I CB 2.687 40.666 38.000 -0.035 0.000 1.267 5 I HN 0.543 8.768 8.210 0.025 0.000 0.431 6 P HA 0.174 4.634 4.420 0.066 0.000 0.273 6 P C -1.065 176.277 177.300 0.070 0.000 1.319 6 P CA -1.206 61.938 63.100 0.073 0.000 0.885 6 P CB -0.852 30.886 31.700 0.063 0.000 1.015 7 N N 5.247 123.990 118.700 0.072 0.000 2.293 7 N HA -0.384 4.408 4.740 0.086 0.000 0.253 7 N C 0.266 175.808 175.510 0.054 0.000 1.248 7 N CA 1.138 54.231 53.050 0.072 0.000 0.845 7 N CB 0.640 39.171 38.487 0.073 0.000 1.073 7 N HN -0.069 8.274 8.380 0.074 0.080 0.464 8 Q N 3.880 123.711 119.800 0.050 0.000 2.268 8 Q HA 0.112 4.471 4.340 0.033 0.000 0.289 8 Q C -1.710 174.304 176.000 0.024 0.000 0.893 8 Q CA -1.316 54.509 55.803 0.036 0.000 1.057 8 Q CB -0.060 28.701 28.738 0.037 0.000 1.173 8 Q HN -0.076 8.230 8.270 0.059 0.000 0.449 9 S N -1.946 113.769 115.700 0.023 0.000 2.532 9 S HA 0.129 4.602 4.470 0.004 0.000 0.301 9 S C 0.037 174.643 174.600 0.010 0.000 1.083 9 S CA -0.982 57.225 58.200 0.011 0.000 1.025 9 S CB 1.636 64.841 63.200 0.009 0.000 1.056 9 S HN -0.482 7.848 8.310 0.032 -0.001 0.494 10 L N 0.403 121.627 121.223 0.003 0.000 2.628 10 L HA 0.150 4.494 4.340 0.006 0.000 0.229 10 L C 0.373 177.244 176.870 0.001 0.000 1.137 10 L CA 0.047 54.889 54.840 0.003 0.000 0.909 10 L CB 0.216 42.274 42.059 -0.000 0.000 1.137 10 L HN 0.325 8.554 8.230 -0.002 0.000 0.470 11 K N 0.313 120.713 120.400 -0.001 0.000 2.211 11 K HA 0.302 4.620 4.320 -0.003 0.000 0.275 11 K C -1.279 175.324 176.600 0.006 0.000 1.024 11 K CA -2.572 53.714 56.287 -0.002 0.000 0.887 11 K CB 0.692 33.185 32.500 -0.011 0.000 1.084 11 K HN -0.371 7.802 8.250 -0.001 0.076 0.463 12 P HA 0.030 4.460 4.420 0.017 0.000 0.245 12 P C -1.120 176.190 177.300 0.017 0.000 1.212 12 P CA 0.981 64.089 63.100 0.013 0.000 0.774 12 P CB 0.300 32.006 31.700 0.010 0.000 0.999 13 N N -5.884 112.823 118.700 0.012 0.000 2.171 13 N HA 0.022 4.776 4.740 0.022 0.000 0.212 13 N C -1.730 173.787 175.510 0.012 0.000 1.184 13 N CA -0.604 52.455 53.050 0.014 0.000 0.888 13 N CB 1.433 39.924 38.487 0.007 0.000 1.038 13 N HN -0.072 8.230 8.380 0.006 0.081 0.517 14 E N -1.263 118.941 120.200 0.006 0.000 2.343 14 E HA 0.513 5.022 4.350 -0.003 -0.160 0.278 14 E C -2.278 174.324 176.600 0.002 0.000 0.910 14 E CA -1.175 55.220 56.400 -0.009 0.000 0.757 14 E CB 4.237 33.911 29.700 -0.044 0.000 1.218 14 E HN -0.810 7.442 8.360 0.008 0.112 0.435 15 c N 1.171 119.774 118.600 0.006 0.000 2.376 15 c HA 0.288 4.968 4.570 0.044 -0.084 0.335 15 c C -1.394 172.700 174.090 0.006 0.000 1.229 15 c CA -1.005 55.347 56.329 0.039 0.000 1.867 15 c CB 2.126 44.710 42.510 0.123 0.000 2.319 15 c HN 0.128 8.349 8.230 -0.015 0.000 0.515 16 Q N 1.982 121.797 119.800 0.026 0.000 2.282 16 Q HA 0.381 4.844 4.340 -0.032 -0.142 0.260 16 Q C -1.120 174.918 176.000 0.063 0.000 0.964 16 Q CA -0.913 54.896 55.803 0.011 0.000 0.880 16 Q CB 3.573 32.311 28.738 -0.001 0.000 1.286 16 Q HN 0.856 9.598 8.270 0.042 -0.447 0.445 17 D N 3.453 123.896 120.400 0.072 0.000 2.539 17 D HA 0.121 4.849 4.640 0.146 0.000 0.276 17 D C 2.244 178.595 176.300 0.084 0.000 1.206 17 D CA -1.731 52.342 54.000 0.122 0.000 1.081 17 D CB 1.694 42.603 40.800 0.182 0.000 1.142 17 D HN -0.028 8.361 8.370 0.032 0.000 0.595 18 L N 0.199 121.480 121.223 0.096 0.000 2.217 18 L HA -0.119 4.258 4.340 0.062 0.000 0.211 18 L C 1.110 178.011 176.870 0.053 0.000 1.107 18 L CA 2.084 56.968 54.840 0.072 0.000 0.783 18 L CB -0.617 41.490 42.059 0.080 0.000 0.919 18 L HN 0.169 8.473 8.230 0.123 0.000 0.442 19 K N -1.717 118.717 120.400 0.057 0.000 2.487 19 K HA -0.043 4.295 4.320 0.030 0.000 0.192 19 K C 0.374 176.980 176.600 0.010 0.000 1.027 19 K CA -0.175 56.133 56.287 0.036 0.000 1.054 19 K CB 0.533 33.060 32.500 0.046 0.000 0.824 19 K HN -0.400 8.039 8.250 0.080 -0.142 0.510 20 G N -1.065 107.739 108.800 0.006 0.000 2.159 20 G HA2 -0.329 3.618 3.960 -0.021 0.000 0.256 20 G HA3 -0.329 3.622 3.960 -0.015 0.000 0.256 20 G C -1.029 173.833 174.900 -0.062 0.000 0.977 20 G CA 0.268 45.356 45.100 -0.020 0.000 0.652 20 G HN -0.418 7.687 8.290 0.024 0.200 0.531 21 V N 0.507 120.375 119.914 -0.077 0.000 2.546 21 V HA 0.175 4.172 4.120 -0.206 0.000 0.284 21 V C -1.567 174.321 176.094 -0.343 0.000 1.050 21 V CA -0.608 61.570 62.300 -0.203 0.000 0.981 21 V CB 1.235 32.948 31.823 -0.185 0.000 0.990 21 V HN -0.519 7.593 8.190 -0.025 0.062 0.474 22 S N 8.087 123.502 115.700 -0.475 0.000 2.593 22 S HA 0.909 5.416 4.470 -0.319 -0.228 0.297 22 S C -1.011 173.067 174.600 -0.870 0.000 1.112 22 S CA -1.442 56.474 58.200 -0.472 0.000 1.043 22 S CB 2.420 65.471 63.200 -0.248 0.000 1.054 22 S HN 0.215 8.280 8.310 -0.408 0.000 0.516 23 H N 0.590 119.406 119.070 -0.424 0.000 2.768 23 H HA 0.470 4.816 4.556 -0.350 0.000 0.371 23 H C -2.543 172.642 175.328 -0.239 0.000 1.151 23 H CA -2.272 53.499 56.048 -0.461 0.000 1.165 23 H CB 2.182 31.327 29.762 -1.027 0.000 1.722 23 H HN 0.067 8.184 8.280 -0.272 0.000 0.543 24 P HA -0.030 4.387 4.420 -0.004 0.000 0.269 24 P C -0.187 177.157 177.300 0.074 0.000 1.209 24 P CA -0.204 62.908 63.100 0.019 0.000 0.776 24 P CB 0.834 32.550 31.700 0.027 0.000 0.876 25 L N 2.873 124.135 121.223 0.065 0.000 2.477 25 L HA -0.473 3.935 4.340 0.114 0.000 0.289 25 L C 0.435 177.373 176.870 0.113 0.000 1.279 25 L CA 1.439 56.334 54.840 0.091 0.000 0.825 25 L CB 0.535 42.630 42.059 0.060 0.000 1.085 25 L HN -0.257 7.997 8.230 0.040 0.000 0.548 26 N N -3.707 115.062 118.700 0.115 0.000 2.629 26 N HA -0.430 4.364 4.740 0.090 0.000 0.246 26 N C -0.915 174.668 175.510 0.122 0.000 1.176 26 N CA 1.811 54.920 53.050 0.099 0.000 0.809 26 N CB -0.261 38.266 38.487 0.067 0.000 1.175 26 N HN -0.038 8.408 8.380 0.110 0.000 0.577 27 S N -1.513 114.304 115.700 0.194 0.000 2.562 27 S HA 0.062 4.629 4.470 0.162 0.000 0.275 27 S C -1.458 173.338 174.600 0.326 0.000 1.281 27 S CA -0.208 58.135 58.200 0.239 0.000 1.045 27 S CB 1.391 64.743 63.200 0.253 0.000 0.962 27 S HN -0.704 7.604 8.310 0.215 0.130 0.503 28 V N 8.446 128.474 119.914 0.191 0.000 2.313 28 V HA 0.555 4.785 4.120 -0.182 -0.219 0.278 28 V C -0.798 175.347 176.094 0.085 0.000 1.017 28 V CA -2.145 60.161 62.300 0.010 0.000 0.823 28 V CB 0.730 32.512 31.823 -0.069 0.000 1.010 28 V HN 0.222 8.504 8.190 0.154 0.000 0.443 29 W N 8.330 129.560 121.300 -0.116 0.000 2.703 29 W HA 0.428 5.055 4.660 -0.055 0.000 0.359 29 W C -2.861 173.590 176.519 -0.114 0.000 1.168 29 W CA -2.354 54.921 57.345 -0.117 0.000 1.177 29 W CB 1.523 30.858 29.460 -0.209 0.000 1.434 29 W HN 0.133 8.023 8.180 -0.484 0.000 0.618 30 K N 0.207 120.637 120.400 0.049 0.000 2.371 30 K HA 0.837 5.337 4.320 -0.217 -0.310 0.251 30 K C -0.279 176.385 176.600 0.108 0.000 0.934 30 K CA -1.382 54.878 56.287 -0.045 0.000 0.798 30 K CB 3.154 35.641 32.500 -0.022 0.000 1.204 30 K HN -0.110 8.288 8.250 0.247 0.000 0.427 31 T N 0.147 114.732 114.554 0.051 0.000 2.864 31 T HA 0.247 4.695 4.350 0.162 0.000 0.276 31 T C 0.563 175.293 174.700 0.051 0.000 1.006 31 T CA -2.683 59.480 62.100 0.105 0.000 0.970 31 T CB 2.385 71.323 68.868 0.117 0.000 1.420 31 T HN 0.926 9.789 8.240 -0.037 -0.645 0.601 32 K N -1.221 119.208 120.400 0.049 0.000 2.152 32 K HA -0.246 4.084 4.320 0.017 0.000 0.206 32 K C 0.292 176.889 176.600 -0.005 0.000 1.048 32 K CA 3.101 59.400 56.287 0.020 0.000 0.933 32 K CB -0.364 32.147 32.500 0.019 0.000 0.721 32 K HN 0.363 8.655 8.250 0.070 0.000 0.447 33 D N -2.671 117.728 120.400 -0.002 0.000 2.344 33 D HA 0.094 4.710 4.640 -0.041 0.000 0.242 33 D C -0.514 175.769 176.300 -0.029 0.000 1.159 33 D CA -0.213 53.775 54.000 -0.021 0.000 0.859 33 D CB -0.154 40.643 40.800 -0.005 0.000 0.925 33 D HN -0.706 7.655 8.370 0.018 0.019 0.510 34 c N -3.841 114.742 118.600 -0.028 0.000 3.893 34 c HA -0.341 4.267 4.570 -0.032 -0.056 0.292 34 c C -0.409 173.649 174.090 -0.054 0.000 1.490 34 c CA 0.198 56.504 56.329 -0.038 0.000 2.043 34 c CB -2.914 39.572 42.510 -0.040 0.000 1.291 34 c HN -0.376 7.637 8.230 -0.018 0.206 0.711 35 E N -2.477 117.684 120.200 -0.066 0.000 2.322 35 E HA 0.151 4.497 4.350 -0.073 -0.040 0.257 35 E C -0.934 175.553 176.600 -0.188 0.000 1.155 35 E CA -2.200 54.143 56.400 -0.096 0.000 0.936 35 E CB 0.944 30.604 29.700 -0.066 0.000 1.130 35 E HN -0.711 7.570 8.360 -0.052 0.047 0.465 36 E N -0.759 119.303 120.200 -0.229 0.000 2.129 36 E HA 0.521 4.790 4.350 -0.387 -0.151 0.268 36 E C -0.786 175.521 176.600 -0.488 0.000 0.900 36 E CA -1.225 54.974 56.400 -0.337 0.000 0.755 36 E CB 2.233 31.794 29.700 -0.232 0.000 1.117 36 E HN -0.005 8.247 8.360 -0.181 0.000 0.410 37 c N 6.169 124.254 118.600 -0.859 0.000 2.369 37 c HA 0.686 5.078 4.570 -0.684 -0.232 0.322 37 c C -0.941 172.339 174.090 -1.349 0.000 1.258 37 c CA -1.728 53.948 56.329 -1.089 0.000 1.487 37 c CB 2.088 43.816 42.510 -1.303 0.000 2.165 37 c HN 0.413 8.028 8.230 -1.025 0.000 0.483 38 T N 3.322 117.493 114.554 -0.638 0.000 2.797 38 T HA 0.630 5.097 4.350 -0.206 -0.241 0.279 38 T C -0.761 173.982 174.700 0.072 0.000 0.991 38 T CA -2.149 59.806 62.100 -0.242 0.000 0.979 38 T CB 1.382 70.183 68.868 -0.111 0.000 0.943 38 T HN 0.347 8.309 8.240 -0.463 0.000 0.444 39 c N 6.801 125.632 118.600 0.385 0.000 2.416 39 c HA 0.148 4.929 4.570 0.351 0.000 0.355 39 c C 0.212 174.411 174.090 0.182 0.000 1.211 39 c CA -0.515 56.022 56.329 0.347 0.000 1.699 39 c CB -0.903 41.812 42.510 0.340 0.000 2.310 39 c HN 0.147 8.700 8.230 0.538 0.000 0.539 40 G N 5.869 114.753 108.800 0.140 0.000 2.655 40 G HA2 0.064 4.080 3.960 0.094 0.000 0.217 40 G HA3 0.064 4.077 3.960 0.089 0.000 0.217 40 G C -0.592 174.354 174.900 0.077 0.000 1.279 40 G CA 1.384 46.542 45.100 0.098 0.000 0.870 40 G HN 0.113 8.494 8.290 0.153 0.000 0.560 41 Q N -3.668 116.173 119.800 0.068 0.000 1.835 41 Q HA 0.156 4.526 4.340 0.049 0.000 0.148 41 Q C -1.730 174.297 176.000 0.045 0.000 0.545 41 Q CA 0.433 56.265 55.803 0.048 0.000 0.840 41 Q CB 2.470 31.226 28.738 0.029 0.000 0.985 41 Q HN -0.407 7.908 8.270 0.075 0.000 0.258 42 D N -3.653 116.769 120.400 0.035 0.000 2.431 42 D HA 0.065 4.726 4.640 0.035 0.000 0.213 42 D C -1.292 175.033 176.300 0.042 0.000 1.130 42 D CA -0.805 53.214 54.000 0.031 0.000 0.834 42 D CB 0.293 41.100 40.800 0.012 0.000 0.985 42 D HN 0.002 8.388 8.370 0.027 0.000 0.504 43 A N -1.460 121.397 122.820 0.062 0.000 2.491 43 A HA 0.501 5.131 4.320 0.091 -0.255 0.293 43 A C -2.136 175.535 177.584 0.145 0.000 1.047 43 A CA -0.438 51.655 52.037 0.094 0.000 0.735 43 A CB 2.524 21.559 19.000 0.057 0.000 1.281 43 A HN -0.579 7.547 8.150 0.066 0.064 0.398 44 I N 3.826 124.477 120.570 0.135 0.000 2.395 44 I HA 0.198 4.598 4.170 0.139 -0.147 0.289 44 I C -0.574 175.546 176.117 0.005 0.000 1.023 44 I CA -0.392 60.972 61.300 0.107 0.000 1.350 44 I CB 1.600 39.680 38.000 0.134 0.000 1.409 44 I HN 0.448 8.726 8.210 0.114 0.000 0.507 45 S N 6.697 122.360 115.700 -0.062 0.000 2.409 45 S HA 0.257 4.423 4.470 -0.507 0.000 0.308 45 S C -1.124 173.217 174.600 -0.432 0.000 1.080 45 S CA -1.292 56.727 58.200 -0.302 0.000 1.081 45 S CB -0.533 62.562 63.200 -0.174 0.000 1.009 45 S HN 0.030 8.326 8.310 -0.022 0.000 0.502 46 c N 6.959 125.215 118.600 -0.573 0.000 2.397 46 c HA 0.832 5.357 4.570 -0.436 -0.217 0.343 46 c C -1.049 172.827 174.090 -0.357 0.000 1.188 46 c CA -0.610 55.426 56.329 -0.489 0.000 1.992 46 c CB 2.529 44.722 42.510 -0.529 0.000 2.358 46 c HN -0.052 7.738 8.230 -0.732 0.000 0.518 47 c N 1.734 120.211 118.600 -0.205 0.000 3.170 47 c HA 0.231 4.790 4.570 -0.019 0.000 0.319 47 c C -2.382 171.681 174.090 -0.045 0.000 1.260 47 c CA -0.137 56.136 56.329 -0.094 0.000 1.374 47 c CB 3.865 46.296 42.510 -0.132 0.000 1.739 47 c HN 0.467 8.560 8.230 -0.228 0.000 0.479 48 N N 2.682 121.384 118.700 0.003 0.000 2.488 48 N HA 0.152 4.899 4.740 0.012 0.000 0.274 48 N C -0.206 175.305 175.510 0.001 0.000 1.111 48 N CA 0.610 53.669 53.050 0.016 0.000 0.974 48 N CB 1.088 39.605 38.487 0.050 0.000 1.089 48 N HN 0.124 8.514 8.380 0.017 0.000 0.465 49 T N 0.332 114.885 114.554 -0.002 0.000 3.084 49 T HA 0.037 4.385 4.350 -0.005 0.000 0.270 49 T C -1.326 173.380 174.700 0.011 0.000 1.008 49 T CA -1.322 60.773 62.100 -0.007 0.000 0.900 49 T CB 0.311 69.159 68.868 -0.033 0.000 1.084 49 T HN 0.103 8.341 8.240 -0.004 0.000 0.538 50 A N 2.622 125.473 122.820 0.051 0.000 2.404 50 A HA -0.008 4.326 4.320 0.023 0.000 0.273 50 A C -0.252 177.397 177.584 0.108 0.000 1.144 50 A CA -0.270 51.824 52.037 0.094 0.000 0.806 50 A CB 0.393 19.498 19.000 0.176 0.000 1.080 50 A HN -1.030 7.345 8.150 0.065 -0.186 0.509 51 A N 4.676 127.500 122.820 0.006 0.000 2.546 51 A HA -0.116 4.346 4.320 0.036 -0.121 0.243 51 A C -0.578 176.957 177.584 -0.081 0.000 1.063 51 A CA 0.274 52.291 52.037 -0.033 0.000 0.757 51 A CB 0.519 19.370 19.000 -0.249 0.000 0.991 51 A HN 0.240 8.354 8.150 -0.059 0.000 0.503 52 I N 3.600 124.105 120.570 -0.108 0.000 2.291 52 I HA 0.189 3.870 4.170 -0.815 0.000 0.290 52 I C -1.450 174.664 176.117 -0.004 0.000 1.050 52 I CA -3.184 57.918 61.300 -0.330 0.000 1.245 52 I CB 0.360 38.175 38.000 -0.307 0.000 1.405 52 I HN 0.083 8.292 8.210 -0.003 0.000 0.478 53 P HA 0.048 4.770 4.420 0.503 0.000 0.272 53 P C -1.318 176.167 177.300 0.308 0.000 1.230 53 P CA -0.137 63.149 63.100 0.309 0.000 0.788 53 P CB 0.566 32.440 31.700 0.288 0.000 0.949 54 T N -2.211 112.505 114.554 0.270 0.000 2.787 54 T HA 0.018 4.439 4.350 0.119 0.000 0.297 54 T C -0.190 174.505 174.700 -0.009 0.000 1.221 54 T CA -1.772 60.389 62.100 0.102 0.000 1.006 54 T CB 2.254 71.116 68.868 -0.009 0.000 1.328 54 T HN -0.313 8.074 8.240 0.245 0.000 0.509 55 G N 0.004 108.651 108.800 -0.255 0.000 2.179 55 G HA2 -0.328 3.580 3.960 -0.088 0.000 0.260 55 G HA3 -0.328 3.507 3.960 -0.209 0.000 0.260 55 G C -1.426 173.379 174.900 -0.157 0.000 0.977 55 G CA 0.864 45.852 45.100 -0.186 0.000 0.641 55 G HN 0.168 8.221 8.290 -0.395 0.000 0.533 56 Y N -4.685 115.623 120.300 0.014 0.000 2.260 56 Y HA 0.151 4.830 4.550 0.019 -0.117 0.339 56 Y C -0.119 175.789 175.900 0.012 0.000 1.317 56 Y CA -2.602 55.510 58.100 0.019 0.000 1.514 56 Y CB 0.930 39.408 38.460 0.030 0.000 1.382 56 Y HN -0.759 7.115 8.280 -0.551 0.075 0.581 57 D N 0.881 121.444 120.400 0.272 0.000 2.374 57 D HA 0.118 4.789 4.640 0.052 0.000 0.240 57 D C 0.095 176.546 176.300 0.252 0.000 1.229 57 D CA 0.521 54.616 54.000 0.158 0.000 0.895 57 D CB -0.300 40.568 40.800 0.113 0.000 1.046 57 D HN -0.142 8.411 8.370 0.306 0.000 0.498 58 T N 0.721 115.361 114.554 0.143 0.000 2.929 58 T HA -0.310 4.289 4.350 0.415 0.000 0.271 58 T C 0.573 175.351 174.700 0.129 0.000 1.085 58 T CA 2.097 64.312 62.100 0.193 0.000 1.125 58 T CB 0.154 69.056 68.868 0.056 0.000 0.874 58 T HN -0.096 8.142 8.240 -0.004 0.000 0.494 59 N N -1.843 116.908 118.700 0.085 0.000 2.356 59 N HA 0.063 4.835 4.740 0.054 0.000 0.178 59 N C -0.320 175.225 175.510 0.057 0.000 1.075 59 N CA 1.314 54.398 53.050 0.058 0.000 0.889 59 N CB 0.479 38.987 38.487 0.036 0.000 0.999 59 N HN 0.149 8.533 8.380 0.074 0.040 0.464 60 K N -1.486 118.959 120.400 0.075 0.000 2.564 60 K HA 0.328 4.675 4.320 0.045 0.000 0.201 60 K C -2.039 174.602 176.600 0.069 0.000 1.086 60 K CA -0.584 55.739 56.287 0.060 0.000 1.062 60 K CB 0.841 33.371 32.500 0.050 0.000 0.849 60 K HN -0.358 7.819 8.250 0.099 0.132 0.529 61 c N -3.425 115.233 118.600 0.096 0.000 3.285 61 c HA 0.591 5.390 4.570 0.014 -0.221 0.325 61 c C -2.238 171.849 174.090 -0.006 0.000 1.304 61 c CA -0.849 55.513 56.329 0.054 0.000 1.319 61 c CB 4.109 46.680 42.510 0.101 0.000 1.640 61 c HN 0.223 8.525 8.230 0.120 0.000 0.477 62 Q N 0.440 120.159 119.800 -0.135 0.000 2.495 62 Q HA 0.378 4.631 4.340 -0.145 0.000 0.287 62 Q C -2.080 173.750 176.000 -0.284 0.000 1.078 62 Q CA -1.594 54.108 55.803 -0.169 0.000 0.793 62 Q CB 3.848 32.550 28.738 -0.061 0.000 1.459 62 Q HN 0.517 8.710 8.270 -0.128 0.000 0.422 63 K N 0.706 120.978 120.400 -0.213 0.000 2.265 63 K HA 0.532 4.917 4.320 -0.142 -0.150 0.267 63 K C -1.337 175.293 176.600 0.050 0.000 0.994 63 K CA -1.433 54.794 56.287 -0.100 0.000 0.860 63 K CB 1.081 33.542 32.500 -0.066 0.000 1.099 63 K HN 0.108 8.278 8.250 -0.133 0.000 0.448 64 I N 5.303 125.895 120.570 0.036 0.000 2.447 64 I HA 0.145 4.294 4.170 -0.035 0.000 0.287 64 I C -1.803 174.194 176.117 -0.199 0.000 1.023 64 I CA -2.214 59.057 61.300 -0.047 0.000 1.083 64 I CB 2.043 40.005 38.000 -0.063 0.000 1.245 64 I HN 0.400 8.629 8.210 0.031 0.000 0.434 65 L N 8.168 129.144 121.223 -0.412 0.000 2.278 65 L HA 0.074 3.847 4.340 -0.945 0.000 0.287 65 L C -1.210 175.441 176.870 -0.365 0.000 1.072 65 L CA -0.670 53.732 54.840 -0.730 0.000 0.819 65 L CB 0.445 41.925 42.059 -0.966 0.000 1.176 65 L HN 0.246 8.307 8.230 -0.282 0.000 0.435 66 N N 6.540 125.065 118.700 -0.291 0.000 2.514 66 N HA 0.067 4.719 4.740 -0.148 0.000 0.277 66 N C -0.149 175.265 175.510 -0.161 0.000 1.126 66 N CA 0.015 52.959 53.050 -0.177 0.000 0.978 66 N CB 1.193 39.602 38.487 -0.131 0.000 1.106 66 N HN 0.038 8.224 8.380 -0.325 0.000 0.461 67 K N 2.093 122.423 120.400 -0.116 0.000 2.367 67 K HA -0.009 4.250 4.320 -0.103 0.000 0.194 67 K C 0.324 176.884 176.600 -0.066 0.000 1.027 67 K CA 0.918 57.150 56.287 -0.091 0.000 1.075 67 K CB -0.110 32.347 32.500 -0.072 0.000 0.845 67 K HN 0.318 8.507 8.250 -0.103 0.000 0.529 68 K N -2.865 117.496 120.400 -0.065 0.000 1.984 68 K HA -0.130 4.167 4.320 -0.039 0.000 0.209 68 K C 1.165 177.737 176.600 -0.047 0.000 1.046 68 K CA 2.208 58.466 56.287 -0.048 0.000 0.934 68 K CB -0.232 32.241 32.500 -0.045 0.000 0.717 68 K HN 0.006 8.158 8.250 -0.075 0.053 0.438 69 T N -3.975 110.544 114.554 -0.060 0.000 3.044 69 T HA 0.016 4.339 4.350 -0.044 0.000 0.260 69 T C -0.439 174.219 174.700 -0.070 0.000 1.019 69 T CA -0.892 61.174 62.100 -0.057 0.000 0.921 69 T CB -0.096 68.739 68.868 -0.056 0.000 1.053 69 T HN -0.193 8.005 8.240 -0.070 0.000 0.533 70 c N -1.209 117.339 118.600 -0.087 0.000 3.690 70 c HA -0.260 4.397 4.570 -0.131 -0.165 0.295 70 c C -1.544 172.476 174.090 -0.116 0.000 1.283 70 c CA -0.948 55.319 56.329 -0.104 0.000 2.212 70 c CB -3.123 39.345 42.510 -0.071 0.000 1.407 70 c HN -0.469 7.550 8.230 -0.089 0.158 0.595 71 T N -0.355 114.108 114.554 -0.151 0.000 2.894 71 T HA 0.261 4.550 4.350 -0.103 0.000 0.309 71 T C -1.953 172.642 174.700 -0.175 0.000 1.208 71 T CA -1.089 60.930 62.100 -0.135 0.000 1.016 71 T CB 2.883 71.680 68.868 -0.118 0.000 1.192 71 T HN -0.676 7.460 8.240 -0.172 0.000 0.491 72 Y N 4.868 125.086 120.300 -0.138 0.000 2.304 72 Y HA 0.109 4.604 4.550 -0.092 0.000 0.327 72 Y C 0.039 175.874 175.900 -0.110 0.000 1.209 72 Y CA 1.041 59.073 58.100 -0.113 0.000 1.299 72 Y CB 1.486 39.885 38.460 -0.102 0.000 1.249 72 Y HN 0.511 8.836 8.280 0.075 0.000 0.519 73 T N 1.372 115.970 114.554 0.073 0.000 2.896 73 T HA 0.289 4.653 4.350 0.024 0.000 0.297 73 T C -2.616 172.089 174.700 0.007 0.000 1.108 73 T CA -1.533 60.578 62.100 0.019 0.000 1.004 73 T CB 1.826 70.677 68.868 -0.029 0.000 1.159 73 T HN 0.444 8.731 8.240 0.079 0.000 0.499 74 V N 5.871 125.771 119.914 -0.023 0.000 2.577 74 V HA 0.831 5.064 4.120 -0.137 -0.196 0.303 74 V C -1.569 174.492 176.094 -0.055 0.000 1.042 74 V CA -2.205 60.039 62.300 -0.093 0.000 0.872 74 V CB 2.709 34.447 31.823 -0.142 0.000 0.998 74 V HN 0.146 8.335 8.190 -0.002 0.000 0.423 75 V N 1.532 121.407 119.914 -0.064 0.000 3.001 75 V HA 0.774 5.012 4.120 -0.015 -0.127 0.314 75 V C -1.071 175.008 176.094 -0.026 0.000 1.099 75 V CA -3.940 58.341 62.300 -0.031 0.000 0.989 75 V CB 3.079 34.887 31.823 -0.026 0.000 1.040 75 V HN -0.127 8.008 8.190 -0.092 0.000 0.434 76 E N 1.821 122.018 120.200 -0.004 0.000 2.328 76 E HA 0.024 4.581 4.350 0.014 -0.199 0.265 76 E C 1.324 177.925 176.600 0.001 0.000 1.057 76 E CA -0.393 56.011 56.400 0.007 0.000 0.916 76 E CB -0.355 29.353 29.700 0.014 0.000 0.993 76 E HN -0.319 8.040 8.360 -0.001 0.000 0.446 77 K N 4.923 125.326 120.400 0.004 0.000 2.173 77 K HA -0.279 4.038 4.320 -0.005 0.000 0.207 77 K C 0.642 177.245 176.600 0.005 0.000 1.046 77 K CA 2.604 58.893 56.287 0.003 0.000 0.929 77 K CB -0.576 31.930 32.500 0.010 0.000 0.720 77 K HN 0.593 8.850 8.250 0.010 0.000 0.453 78 K N -3.224 117.182 120.400 0.009 0.000 2.228 78 K HA -0.048 4.276 4.320 0.007 0.000 0.202 78 K C -0.472 176.131 176.600 0.005 0.000 1.051 78 K CA 1.095 57.387 56.287 0.008 0.000 0.960 78 K CB 0.398 32.905 32.500 0.011 0.000 0.743 78 K HN -0.147 8.082 8.250 0.013 0.028 0.458 79 D N -2.079 118.323 120.400 0.005 0.000 2.389 79 D HA 0.327 4.968 4.640 0.001 0.000 0.256 79 D C -1.561 174.738 176.300 -0.002 0.000 1.239 79 D CA -2.860 51.141 54.000 0.002 0.000 0.925 79 D CB 1.479 42.282 40.800 0.005 0.000 1.145 79 D HN -0.254 7.921 8.370 0.006 0.198 0.542 80 P HA 0.035 4.447 4.420 -0.014 0.000 0.236 80 P C 0.139 177.433 177.300 -0.010 0.000 1.177 80 P CA 0.927 64.020 63.100 -0.011 0.000 0.773 80 P CB 0.427 32.120 31.700 -0.012 0.000 0.878 81 G N -2.648 106.148 108.800 -0.006 0.000 3.141 81 G HA2 -0.067 3.891 3.960 -0.004 0.000 0.218 81 G HA3 -0.067 3.888 3.960 -0.008 0.000 0.218 81 G C -1.240 173.659 174.900 -0.002 0.000 1.170 81 G CA -0.571 44.525 45.100 -0.005 0.000 0.769 81 G HN 0.247 8.468 8.290 -0.004 0.066 0.546 82 K N 0.403 120.802 120.400 -0.001 0.000 2.443 82 K HA 0.396 4.719 4.320 0.005 0.000 0.251 82 K C -1.596 175.007 176.600 0.005 0.000 0.972 82 K CA -1.848 54.442 56.287 0.004 0.000 0.833 82 K CB 2.122 34.626 32.500 0.008 0.000 1.317 82 K HN -0.700 7.476 8.250 -0.002 0.073 0.441 83 T N -0.675 113.886 114.554 0.011 0.000 2.847 83 T HA 0.603 5.145 4.350 0.007 -0.187 0.279 83 T C -0.409 174.307 174.700 0.026 0.000 0.984 83 T CA -0.809 61.301 62.100 0.016 0.000 0.988 83 T CB 1.112 69.995 68.868 0.024 0.000 1.040 83 T HN -0.025 8.223 8.240 0.013 0.000 0.528 84 c N 1.912 120.534 118.600 0.036 0.000 2.057 84 c HA 0.142 4.744 4.570 0.055 0.000 0.076 84 c C -1.418 172.720 174.090 0.081 0.000 2.621 84 c CA -1.358 55.007 56.329 0.061 0.000 1.872 84 c CB 1.192 43.746 42.510 0.073 0.000 2.708 84 c HN 0.320 8.568 8.230 0.030 0.000 0.295 85 D N -1.460 119.012 120.400 0.120 0.000 2.977 85 D HA 0.251 4.948 4.640 0.096 0.000 0.220 85 D C -2.368 174.027 176.300 0.157 0.000 1.267 85 D CA -0.114 53.954 54.000 0.113 0.000 0.884 85 D CB 3.804 44.653 40.800 0.082 0.000 1.667 85 D HN -0.103 8.364 8.370 0.162 0.000 0.536 86 V N -1.823 118.175 119.914 0.140 0.000 2.735 86 V HA 0.869 5.278 4.120 0.180 -0.180 0.310 86 V C -0.803 175.327 176.094 0.059 0.000 1.061 86 V CA -2.127 60.266 62.300 0.156 0.000 0.913 86 V CB 3.971 35.941 31.823 0.245 0.000 1.005 86 V HN -0.002 8.258 8.190 0.118 0.000 0.428 87 T N 4.746 119.303 114.554 0.005 0.000 3.040 87 T HA 0.187 4.505 4.350 -0.054 0.000 0.250 87 T C -0.113 174.494 174.700 -0.155 0.000 1.058 87 T CA -1.036 61.027 62.100 -0.063 0.000 0.988 87 T CB 0.263 69.093 68.868 -0.063 0.000 0.993 87 T HN 0.554 8.808 8.240 0.022 0.000 0.519 88 G N 0.886 109.562 108.800 -0.206 0.000 2.350 88 G HA2 -0.129 3.583 3.960 -0.413 0.000 0.274 88 G HA3 -0.129 3.303 3.960 -0.879 0.000 0.274 88 G C -1.849 172.858 174.900 -0.322 0.000 1.621 88 G CA -0.511 44.301 45.100 -0.481 0.000 0.935 88 G HN -0.607 7.577 8.290 -0.087 0.054 0.694 89 W N 1.340 122.641 121.300 0.002 0.000 1.833 89 W HA 0.432 5.224 4.660 -0.014 -0.140 0.390 89 W C -0.992 175.514 176.519 -0.022 0.000 1.680 89 W CA -1.491 55.847 57.345 -0.012 0.000 1.828 89 W CB 0.385 29.839 29.460 -0.010 0.000 1.357 89 W HN 0.049 7.060 8.180 -1.948 0.000 0.720 90 V N -6.579 113.482 119.914 0.245 0.000 3.087 90 V HA 0.509 4.699 4.120 0.116 0.000 0.306 90 V C -2.141 174.019 176.094 0.110 0.000 1.187 90 V CA -1.310 61.065 62.300 0.125 0.000 0.999 90 V CB 2.795 34.647 31.823 0.047 0.000 1.049 90 V HN 0.188 8.545 8.190 0.278 0.000 0.431 91 L N 0.000 121.271 121.223 0.081 0.000 2.949 91 L HA 0.000 4.363 4.340 0.038 0.000 0.249 91 L CA 0.000 54.872 54.840 0.054 0.000 0.813 91 L CB 0.000 42.102 42.059 0.071 0.000 0.961 91 L HN 0.000 8.273 8.230 0.072 0.000 0.502