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 1v2y_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGMTV RVCKMDGEVM PVVVVQNATV LDLKKAIQRY VQLKQEREGG DATA SEQUENCE VQHISWSYVW RTYHLTSAGE KLTEDRKKLR DYGIRNRDEV SFIKKLGQKS DATA SEQUENCE GPSSG 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 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 1 G C 0.000 174.900 174.900 -0.000 0.000 0.946 1 G CA 0.000 45.100 45.100 -0.001 0.000 0.502 2 S N 1.325 117.024 115.700 -0.000 0.000 2.668 2 S HA 0.145 4.614 4.470 -0.000 0.000 0.277 2 S C -1.461 173.139 174.600 -0.000 0.000 1.170 2 S CA -0.098 58.102 58.200 -0.000 0.000 0.994 2 S CB 1.605 64.805 63.200 0.000 0.000 1.051 2 S HN -0.010 8.299 8.310 -0.000 0.000 0.484 3 S N 3.695 119.395 115.700 -0.000 0.000 2.423 3 S HA 0.367 4.837 4.470 -0.000 0.000 0.317 3 S C 0.125 174.725 174.600 0.000 0.000 1.065 3 S CA -0.696 57.504 58.200 -0.000 0.000 1.111 3 S CB 0.519 63.719 63.200 -0.001 0.000 0.968 3 S HN 0.154 8.463 8.310 -0.000 0.000 0.474 4 G N 4.418 113.218 108.800 0.001 0.000 2.964 4 G HA2 0.038 3.998 3.960 0.001 0.000 0.191 4 G HA3 0.038 3.999 3.960 0.001 0.000 0.191 4 G C -0.056 174.845 174.900 0.002 0.000 1.978 4 G CA -0.148 44.953 45.100 0.001 0.000 0.861 4 G HN 0.415 8.706 8.290 0.001 0.000 0.584 5 S N 1.944 117.645 115.700 0.002 0.000 2.594 5 S HA 0.391 4.863 4.470 0.003 0.000 0.322 5 S C -1.101 173.501 174.600 0.004 0.000 1.085 5 S CA -0.059 58.143 58.200 0.003 0.000 1.116 5 S CB 0.365 63.568 63.200 0.005 0.000 0.979 5 S HN -0.085 8.227 8.310 0.003 0.000 0.465 6 S N 4.050 119.752 115.700 0.003 0.000 2.536 6 S HA 0.464 4.936 4.470 0.003 0.000 0.298 6 S C -0.131 174.471 174.600 0.004 0.000 1.083 6 S CA -0.081 58.121 58.200 0.003 0.000 0.995 6 S CB 1.859 65.060 63.200 0.001 0.000 1.058 6 S HN 0.097 8.409 8.310 0.003 0.000 0.488 7 G N 1.426 110.228 108.800 0.004 0.000 2.280 7 G HA2 -0.066 3.963 3.960 0.002 0.000 0.277 7 G HA3 -0.066 3.897 3.960 0.006 0.000 0.277 7 G C -2.768 172.136 174.900 0.006 0.000 1.288 7 G CA -0.445 44.657 45.100 0.005 0.000 1.075 7 G HN 0.239 8.531 8.290 0.004 0.000 0.480 8 M N -3.984 115.621 119.600 0.008 0.000 2.578 8 M HA 0.295 4.781 4.480 0.010 0.000 0.276 8 M C -2.413 173.895 176.300 0.015 0.000 1.245 8 M CA -0.727 54.578 55.300 0.009 0.000 0.871 8 M CB 4.147 36.750 32.600 0.004 0.000 1.722 8 M HN 0.163 8.458 8.290 0.009 0.000 0.473 9 T N 4.268 118.832 114.554 0.016 0.000 2.853 9 T HA 0.594 5.161 4.350 0.033 -0.198 0.317 9 T C -0.871 173.836 174.700 0.013 0.000 1.059 9 T CA 0.407 62.521 62.100 0.024 0.000 0.954 9 T CB 0.089 68.975 68.868 0.030 0.000 0.994 9 T HN 0.190 8.438 8.240 0.014 0.000 0.479 10 V N 8.205 128.123 119.914 0.006 0.000 2.385 10 V HA 0.013 4.126 4.120 -0.013 0.000 0.269 10 V C -1.277 174.806 176.094 -0.018 0.000 1.043 10 V CA -0.147 62.145 62.300 -0.013 0.000 0.906 10 V CB 0.649 32.455 31.823 -0.029 0.000 0.995 10 V HN 1.142 9.238 8.190 0.012 0.101 0.467 11 R N 8.182 128.672 120.500 -0.017 0.000 2.390 11 R HA 0.092 4.554 4.340 -0.019 -0.134 0.291 11 R C -0.818 175.464 176.300 -0.029 0.000 1.070 11 R CA 0.162 56.252 56.100 -0.018 0.000 1.014 11 R CB 1.302 31.600 30.300 -0.004 0.000 1.007 11 R HN 0.014 8.275 8.270 -0.014 0.000 0.466 12 V N 5.312 125.211 119.914 -0.025 0.000 2.276 12 V HA 0.213 4.492 4.120 -0.026 -0.174 0.268 12 V C -0.528 175.605 176.094 0.065 0.000 1.032 12 V CA -0.650 61.656 62.300 0.009 0.000 0.810 12 V CB 1.159 33.006 31.823 0.040 0.000 1.060 12 V HN 0.300 8.432 8.190 -0.038 0.035 0.446 13 C N 8.828 128.161 119.300 0.054 0.000 2.734 13 C HA -0.096 4.389 4.460 0.041 0.000 0.398 13 C C -0.141 174.922 174.990 0.120 0.000 1.090 13 C CA -0.348 58.708 59.018 0.062 0.000 1.251 13 C CB -1.594 26.169 27.740 0.040 0.000 1.789 13 C HN 1.226 9.352 8.230 0.026 0.119 0.556 14 K N 7.245 127.720 120.400 0.125 0.000 2.580 14 K HA -0.356 4.133 4.320 0.282 0.000 0.278 14 K C 1.011 177.624 176.600 0.022 0.000 0.960 14 K CA 1.133 57.473 56.287 0.088 0.000 0.988 14 K CB 0.773 33.235 32.500 -0.063 0.000 0.887 14 K HN 0.181 8.465 8.250 0.085 0.017 0.509 15 M N -2.913 116.649 119.600 -0.063 0.000 2.089 15 M HA -0.425 4.072 4.480 0.029 0.000 0.257 15 M C 1.683 177.951 176.300 -0.054 0.000 1.071 15 M CA 3.276 58.540 55.300 -0.060 0.000 1.096 15 M CB -0.399 32.083 32.600 -0.195 0.000 1.330 15 M HN 0.098 8.268 8.290 -0.199 0.000 0.403 16 D N 0.233 120.576 120.400 -0.095 0.000 2.103 16 D HA -0.298 4.307 4.640 -0.058 0.000 0.190 16 D C 0.921 177.203 176.300 -0.030 0.000 0.997 16 D CA 2.390 56.351 54.000 -0.065 0.000 0.833 16 D CB 0.109 40.861 40.800 -0.080 0.000 0.961 16 D HN -0.040 8.243 8.370 -0.153 -0.004 0.447 17 G N -3.733 105.054 108.800 -0.022 0.000 4.205 17 G HA2 -0.222 3.742 3.960 0.007 0.000 0.200 17 G HA3 -0.222 3.736 3.960 -0.004 0.000 0.200 17 G C -1.635 173.265 174.900 0.001 0.000 1.190 17 G CA -0.304 44.794 45.100 -0.003 0.000 0.861 17 G HN -0.203 8.067 8.290 -0.032 0.000 0.326 18 E N 2.751 122.946 120.200 -0.007 0.000 2.729 18 E HA -0.242 4.112 4.350 0.006 0.000 0.246 18 E C -0.753 175.849 176.600 0.003 0.000 0.984 18 E CA 0.256 56.655 56.400 -0.001 0.000 0.951 18 E CB 0.514 30.211 29.700 -0.004 0.000 0.914 18 E HN -0.050 8.300 8.360 -0.016 0.000 0.509 19 V N 5.893 125.812 119.914 0.009 0.000 2.644 19 V HA 0.086 4.373 4.120 0.014 -0.159 0.295 19 V C -0.844 175.238 176.094 -0.019 0.000 1.053 19 V CA -0.920 61.383 62.300 0.005 0.000 0.987 19 V CB 1.594 33.423 31.823 0.011 0.000 1.006 19 V HN 0.159 8.357 8.190 0.012 0.000 0.472 20 M N 6.607 126.165 119.600 -0.071 0.000 2.190 20 M HA 0.428 4.843 4.480 -0.108 0.000 0.312 20 M C -2.549 173.638 176.300 -0.188 0.000 0.990 20 M CA -3.063 52.112 55.300 -0.208 0.000 0.927 20 M CB 2.625 34.941 32.600 -0.473 0.000 1.571 20 M HN -0.072 8.130 8.290 -0.052 0.057 0.427 21 P HA 0.027 4.458 4.420 0.019 0.000 0.274 21 P C -1.646 175.719 177.300 0.109 0.000 1.291 21 P CA -0.672 62.462 63.100 0.058 0.000 0.815 21 P CB -0.626 31.153 31.700 0.131 0.000 0.897 22 V N 5.064 124.997 119.914 0.031 0.000 2.713 22 V HA 0.121 4.375 4.120 0.223 0.000 0.307 22 V C -1.611 174.529 176.094 0.077 0.000 1.052 22 V CA -1.568 60.780 62.300 0.080 0.000 0.967 22 V CB 3.093 34.915 31.823 -0.002 0.000 1.019 22 V HN 0.966 9.031 8.190 -0.006 0.121 0.459 23 V N 3.764 123.732 119.914 0.090 0.000 2.581 23 V HA 1.055 5.471 4.120 0.040 -0.272 0.303 23 V C -0.783 175.325 176.094 0.024 0.000 1.041 23 V CA -2.865 59.466 62.300 0.051 0.000 0.907 23 V CB 2.073 33.928 31.823 0.054 0.000 0.994 23 V HN 0.179 8.443 8.190 0.123 0.000 0.442 24 V N 0.729 120.648 119.914 0.008 0.000 3.253 24 V HA 0.534 4.649 4.120 -0.007 0.000 0.300 24 V C -1.684 174.407 176.094 -0.005 0.000 1.398 24 V CA -2.297 59.999 62.300 -0.006 0.000 1.067 24 V CB 3.196 35.007 31.823 -0.020 0.000 1.102 24 V HN -0.155 8.041 8.190 0.010 0.000 0.455 25 V N -5.164 114.744 119.914 -0.010 0.000 3.051 25 V HA 0.024 4.141 4.120 -0.004 0.000 0.306 25 V C 0.444 176.535 176.094 -0.006 0.000 1.083 25 V CA -0.718 61.578 62.300 -0.007 0.000 1.104 25 V CB 1.124 32.941 31.823 -0.010 0.000 1.027 25 V HN 0.153 8.333 8.190 -0.016 0.000 0.483 26 Q N 0.020 119.819 119.800 -0.003 0.000 2.297 26 Q HA -0.327 4.013 4.340 0.000 0.000 0.208 26 Q C -0.704 175.296 176.000 -0.000 0.000 0.981 26 Q CA 2.788 58.590 55.803 -0.000 0.000 0.876 26 Q CB 0.026 28.764 28.738 0.001 0.000 0.921 26 Q HN 0.409 8.678 8.270 -0.002 0.000 0.446 27 N N -3.606 115.092 118.700 -0.002 0.000 2.696 27 N HA 0.105 4.847 4.740 0.004 0.000 0.308 27 N C -1.661 173.846 175.510 -0.005 0.000 1.915 27 N CA -0.807 52.243 53.050 -0.000 0.000 0.906 27 N CB -0.874 37.612 38.487 -0.001 0.000 1.284 27 N HN -0.319 8.016 8.380 -0.004 0.042 0.488 28 A N -0.970 121.844 122.820 -0.009 0.000 2.240 28 A HA 0.211 4.517 4.320 -0.022 0.000 0.292 28 A C -0.932 176.642 177.584 -0.017 0.000 1.121 28 A CA -0.726 51.298 52.037 -0.020 0.000 0.851 28 A CB 2.002 20.984 19.000 -0.030 0.000 1.167 28 A HN -0.336 7.809 8.150 -0.007 0.000 0.503 29 T N -5.045 109.488 114.554 -0.036 0.000 2.742 29 T HA 0.225 4.659 4.350 -0.002 -0.085 0.282 29 T C 1.059 175.706 174.700 -0.088 0.000 1.025 29 T CA -1.620 60.460 62.100 -0.033 0.000 1.020 29 T CB 3.145 72.003 68.868 -0.018 0.000 1.317 29 T HN -0.426 7.783 8.240 -0.051 0.000 0.538 30 V N 1.241 121.091 119.914 -0.107 0.000 2.343 30 V HA -0.411 3.580 4.120 -0.216 0.000 0.247 30 V C 1.660 177.638 176.094 -0.193 0.000 1.051 30 V CA 4.984 67.177 62.300 -0.179 0.000 1.036 30 V CB -0.043 31.664 31.823 -0.194 0.000 0.654 30 V HN 0.389 8.546 8.190 -0.056 0.000 0.451 31 L N -0.947 120.180 121.223 -0.160 0.000 1.955 31 L HA -0.491 3.688 4.340 -0.269 0.000 0.213 31 L C 1.760 178.491 176.870 -0.231 0.000 1.072 31 L CA 3.557 58.274 54.840 -0.205 0.000 0.755 31 L CB -0.495 41.480 42.059 -0.140 0.000 0.888 31 L HN -0.580 7.583 8.230 -0.110 0.001 0.432 32 D N -0.964 119.342 120.400 -0.156 0.000 2.160 32 D HA -0.386 4.175 4.640 -0.131 0.000 0.189 32 D C 2.466 178.670 176.300 -0.160 0.000 1.003 32 D CA 3.206 57.126 54.000 -0.134 0.000 0.846 32 D CB -0.342 40.407 40.800 -0.086 0.000 0.949 32 D HN -0.760 7.539 8.370 -0.119 0.000 0.446 33 L N -1.708 119.421 121.223 -0.156 0.000 2.030 33 L HA -0.451 3.830 4.340 -0.099 0.000 0.222 33 L C 1.859 178.615 176.870 -0.191 0.000 1.082 33 L CA 4.152 58.904 54.840 -0.147 0.000 0.785 33 L CB -0.674 41.292 42.059 -0.155 0.000 0.895 33 L HN -0.008 8.136 8.230 -0.144 0.000 0.439 34 K N -1.765 118.403 120.400 -0.386 0.000 2.009 34 K HA -0.430 3.485 4.320 -0.676 0.000 0.210 34 K C 2.266 178.588 176.600 -0.464 0.000 1.049 34 K CA 3.701 59.515 56.287 -0.790 0.000 0.929 34 K CB -0.582 31.033 32.500 -1.475 0.000 0.714 34 K HN -0.216 7.725 8.250 -0.395 0.072 0.440 35 K N -0.628 119.551 120.400 -0.368 0.000 2.044 35 K HA -0.400 3.772 4.320 -0.246 0.000 0.210 35 K C 2.514 179.032 176.600 -0.137 0.000 1.049 35 K CA 3.228 59.378 56.287 -0.228 0.000 0.927 35 K CB -0.440 31.958 32.500 -0.171 0.000 0.713 35 K HN -0.225 7.749 8.250 -0.367 0.056 0.443 36 A N -0.079 122.681 122.820 -0.099 0.000 1.841 36 A HA -0.282 4.033 4.320 -0.009 0.000 0.216 36 A C 2.014 179.609 177.584 0.017 0.000 1.199 36 A CA 3.051 55.074 52.037 -0.024 0.000 0.621 36 A CB -0.802 18.190 19.000 -0.013 0.000 0.835 36 A HN 0.502 8.388 8.150 -0.123 0.190 0.445 37 I N -2.644 117.932 120.570 0.010 0.000 2.229 37 I HA -0.710 3.461 4.170 0.003 0.000 0.250 37 I C 2.507 178.574 176.117 -0.084 0.000 1.096 37 I CA 4.099 65.416 61.300 0.030 0.000 1.358 37 I CB -0.402 37.724 38.000 0.209 0.000 1.047 37 I HN 0.300 8.397 8.210 -0.008 0.108 0.422 38 Q N -1.780 117.894 119.800 -0.211 0.000 2.096 38 Q HA -0.378 3.471 4.340 -0.819 0.000 0.197 38 Q C 2.047 177.983 176.000 -0.108 0.000 0.964 38 Q CA 3.235 58.775 55.803 -0.438 0.000 0.838 38 Q CB 0.285 28.723 28.738 -0.500 0.000 0.906 38 Q HN -0.012 8.051 8.270 -0.143 0.122 0.444 39 R N -0.979 119.500 120.500 -0.035 0.000 2.316 39 R HA -0.210 4.136 4.340 0.011 0.000 0.202 39 R C 2.151 178.498 176.300 0.078 0.000 1.029 39 R CA 2.434 58.545 56.100 0.019 0.000 1.018 39 R CB -0.215 30.087 30.300 0.004 0.000 0.888 39 R HN 0.451 8.478 8.270 -0.054 0.210 0.471 40 Y N -1.273 119.016 120.300 -0.017 0.000 2.347 40 Y HA -0.120 4.440 4.550 0.017 0.000 0.294 40 Y C -0.013 175.919 175.900 0.053 0.000 1.117 40 Y CA 3.094 61.206 58.100 0.019 0.000 1.184 40 Y CB 0.779 39.255 38.460 0.027 0.000 1.047 40 Y HN -0.023 8.184 8.280 0.205 0.195 0.546 41 V N -1.169 118.971 119.914 0.377 0.000 2.825 41 V HA -0.357 3.932 4.120 0.282 0.000 0.246 41 V C 1.453 177.672 176.094 0.208 0.000 1.068 41 V CA 2.888 65.390 62.300 0.337 0.000 1.088 41 V CB 0.207 32.327 31.823 0.494 0.000 0.733 41 V HN -0.808 7.488 8.190 0.326 0.090 0.468 42 Q N 0.813 120.722 119.800 0.182 0.000 1.941 42 Q HA -0.315 4.135 4.340 0.184 0.000 0.201 42 Q C 1.879 177.924 176.000 0.076 0.000 0.982 42 Q CA 3.879 59.767 55.803 0.142 0.000 0.839 42 Q CB 0.136 28.943 28.738 0.115 0.000 0.904 42 Q HN 0.478 8.731 8.270 0.161 0.113 0.427 43 L N -3.346 117.901 121.223 0.041 0.000 2.051 43 L HA -0.275 4.075 4.340 0.016 0.000 0.214 43 L C 1.539 178.402 176.870 -0.011 0.000 1.076 43 L CA 3.376 58.221 54.840 0.008 0.000 0.758 43 L CB -1.016 41.037 42.059 -0.010 0.000 0.890 43 L HN -0.543 7.712 8.230 0.042 0.000 0.433 44 K N -1.314 119.065 120.400 -0.035 0.000 1.991 44 K HA -0.504 3.765 4.320 -0.084 0.000 0.212 44 K C 2.194 178.788 176.600 -0.009 0.000 1.049 44 K CA 3.345 59.595 56.287 -0.062 0.000 0.932 44 K CB -0.496 31.927 32.500 -0.127 0.000 0.717 44 K HN -0.567 7.664 8.250 -0.036 -0.002 0.441 45 Q N -1.834 117.984 119.800 0.031 0.000 2.045 45 Q HA -0.393 3.967 4.340 0.034 0.000 0.206 45 Q C 2.930 178.949 176.000 0.032 0.000 0.991 45 Q CA 3.043 58.872 55.803 0.044 0.000 0.851 45 Q CB -0.071 28.715 28.738 0.080 0.000 0.911 45 Q HN -0.119 8.074 8.270 0.056 0.111 0.418 46 E N -0.279 119.942 120.200 0.034 0.000 2.049 46 E HA -0.371 3.998 4.350 0.032 0.000 0.198 46 E C 2.887 179.494 176.600 0.013 0.000 1.007 46 E CA 3.108 59.524 56.400 0.026 0.000 0.809 46 E CB -0.149 29.567 29.700 0.026 0.000 0.749 46 E HN 0.222 8.500 8.360 0.043 0.107 0.450 47 R N -3.245 117.256 120.500 0.002 0.000 2.235 47 R HA -0.104 4.234 4.340 -0.002 0.000 0.213 47 R C 1.405 177.703 176.300 -0.005 0.000 1.059 47 R CA 1.870 57.966 56.100 -0.006 0.000 0.997 47 R CB -0.161 30.128 30.300 -0.018 0.000 0.884 47 R HN 0.006 8.207 8.270 -0.001 0.068 0.462 48 E N -2.876 117.323 120.200 -0.000 0.000 2.499 48 E HA 0.125 4.473 4.350 -0.003 0.000 0.199 48 E C -0.548 176.057 176.600 0.007 0.000 1.016 48 E CA -0.885 55.515 56.400 0.001 0.000 0.933 48 E CB 0.124 29.824 29.700 0.000 0.000 1.050 48 E HN -0.535 7.629 8.360 0.004 0.199 0.462 49 G N -0.096 108.710 108.800 0.010 0.000 2.354 49 G HA2 -0.322 3.647 3.960 0.015 0.000 0.278 49 G HA3 -0.322 3.643 3.960 0.009 0.000 0.278 49 G C -0.579 174.332 174.900 0.018 0.000 0.953 49 G CA 0.624 45.732 45.100 0.013 0.000 1.346 49 G HN -0.508 7.605 8.290 0.010 0.183 0.467 50 G N -0.117 108.699 108.800 0.028 0.000 2.706 50 G HA2 0.136 4.113 3.960 0.027 0.000 0.297 50 G HA3 0.136 4.119 3.960 0.037 0.000 0.297 50 G C -2.395 172.537 174.900 0.053 0.000 1.403 50 G CA -0.641 44.481 45.100 0.036 0.000 0.954 50 G HN -0.545 7.696 8.290 0.031 0.068 0.500 51 V N -0.197 119.753 119.914 0.060 0.000 2.472 51 V HA 0.178 4.344 4.120 0.077 0.000 0.290 51 V C -0.367 175.795 176.094 0.114 0.000 1.037 51 V CA -0.614 61.735 62.300 0.080 0.000 0.908 51 V CB 2.066 33.934 31.823 0.074 0.000 0.985 51 V HN 0.163 8.383 8.190 0.050 0.000 0.454 52 Q N 6.905 126.782 119.800 0.127 0.000 2.333 52 Q HA -0.265 4.364 4.340 0.179 -0.181 0.299 52 Q C -0.822 175.267 176.000 0.148 0.000 1.067 52 Q CA 0.890 56.788 55.803 0.158 0.000 0.943 52 Q CB 0.384 29.233 28.738 0.186 0.000 1.233 52 Q HN 0.247 8.587 8.270 0.116 0.000 0.401 53 H N 2.007 121.074 119.070 -0.004 0.000 3.204 53 H HA 0.089 4.617 4.556 -0.046 0.000 0.240 53 H C -1.941 173.290 175.328 -0.162 0.000 1.259 53 H CA -0.031 55.979 56.048 -0.062 0.000 0.991 53 H CB 0.547 30.278 29.762 -0.051 0.000 2.583 53 H HN 0.266 8.621 8.280 0.125 0.000 0.638 54 I N 0.510 120.947 120.570 -0.222 0.000 2.418 54 I HA 0.120 4.037 4.170 -0.421 0.000 0.287 54 I C -0.626 175.131 176.117 -0.601 0.000 1.008 54 I CA -0.761 60.209 61.300 -0.549 0.000 1.104 54 I CB 1.980 39.415 38.000 -0.943 0.000 1.264 54 I HN -0.429 7.698 8.210 -0.139 0.000 0.438 55 S N 7.737 123.180 115.700 -0.428 0.000 3.829 55 S HA 0.021 4.416 4.470 -0.125 0.000 0.250 55 S C 0.744 175.245 174.600 -0.165 0.000 1.263 55 S CA 0.139 58.211 58.200 -0.214 0.000 0.955 55 S CB -0.893 62.225 63.200 -0.137 0.000 1.611 55 S HN 0.642 8.719 8.310 -0.388 0.000 0.483 56 W N 5.639 126.947 121.300 0.013 0.000 2.392 56 W HA -0.363 4.110 4.660 -0.312 0.000 0.279 56 W C 1.523 178.126 176.519 0.140 0.000 1.225 56 W CA 2.854 60.182 57.345 -0.029 0.000 1.233 56 W CB -0.224 29.366 29.460 0.216 0.000 1.122 56 W HN 0.302 8.467 8.180 0.015 0.023 0.561 57 S N -0.706 115.213 115.700 0.366 0.000 2.365 57 S HA -0.469 4.227 4.470 0.376 0.000 0.221 57 S C 2.050 176.806 174.600 0.260 0.000 1.037 57 S CA 4.140 62.526 58.200 0.310 0.000 1.060 57 S CB -0.830 62.496 63.200 0.211 0.000 0.974 57 S HN 0.038 8.503 8.310 0.292 0.021 0.427 58 Y N 2.519 122.858 120.300 0.066 0.000 2.163 58 Y HA -0.319 4.254 4.550 0.038 0.000 0.288 58 Y C 2.537 178.452 175.900 0.026 0.000 1.136 58 Y CA 3.403 61.518 58.100 0.025 0.000 1.147 58 Y CB -0.032 38.412 38.460 -0.026 0.000 0.987 58 Y HN -0.716 7.732 8.280 0.280 0.000 0.509 59 V N 1.015 121.007 119.914 0.130 0.000 2.231 59 V HA -0.592 3.619 4.120 0.153 0.000 0.250 59 V C 1.701 177.792 176.094 -0.006 0.000 1.058 59 V CA 5.117 67.406 62.300 -0.018 0.000 1.022 59 V CB -0.816 30.819 31.823 -0.313 0.000 0.640 59 V HN 0.110 8.387 8.190 0.145 0.000 0.445 60 W N -3.813 117.604 121.300 0.195 0.000 2.363 60 W HA -0.180 4.582 4.660 0.169 0.000 0.296 60 W C 2.605 179.080 176.519 -0.074 0.000 1.212 60 W CA 1.218 58.632 57.345 0.114 0.000 1.260 60 W CB 0.030 29.573 29.460 0.139 0.000 1.131 60 W HN 0.219 8.321 8.180 0.067 0.118 0.530 61 R N -2.217 118.343 120.500 0.100 0.000 3.192 61 R HA 0.044 4.358 4.340 -0.043 0.000 0.264 61 R C -0.912 175.185 176.300 -0.338 0.000 1.464 61 R CA 0.779 56.832 56.100 -0.079 0.000 1.309 61 R CB -1.054 29.229 30.300 -0.029 0.000 1.283 61 R HN -0.230 7.925 8.270 0.141 0.199 0.584 62 T N -1.046 113.288 114.554 -0.366 0.000 3.680 62 T HA 0.104 4.111 4.350 -0.572 0.000 0.299 62 T C -1.393 172.950 174.700 -0.596 0.000 0.922 62 T CA 1.526 63.263 62.100 -0.606 0.000 1.100 62 T CB 2.481 70.808 68.868 -0.902 0.000 1.149 62 T HN -0.811 7.198 8.240 -0.218 0.101 0.507 63 Y N -0.885 119.320 120.300 -0.159 0.000 2.549 63 Y HA 0.444 5.109 4.550 0.043 -0.089 0.339 63 Y C -1.242 174.649 175.900 -0.015 0.000 1.053 63 Y CA -0.865 57.240 58.100 0.008 0.000 1.105 63 Y CB 3.286 41.803 38.460 0.094 0.000 1.258 63 Y HN 0.247 8.451 8.280 0.050 0.106 0.478 64 H N -3.079 116.250 119.070 0.432 0.000 2.896 64 H HA 0.377 5.124 4.556 0.318 0.000 0.318 64 H C -1.384 173.989 175.328 0.075 0.000 1.409 64 H CA -1.222 54.980 56.048 0.256 0.000 1.328 64 H CB 4.686 34.524 29.762 0.126 0.000 1.940 64 H HN 0.319 8.804 8.280 0.517 0.106 0.665 65 L N -1.443 119.810 121.223 0.049 0.000 2.287 65 L HA 0.404 4.605 4.340 -0.428 -0.118 0.287 65 L C -1.033 175.765 176.870 -0.119 0.000 1.022 65 L CA -0.770 53.934 54.840 -0.226 0.000 0.814 65 L CB 0.965 42.838 42.059 -0.311 0.000 1.217 65 L HN 0.198 8.512 8.230 0.141 0.000 0.420 66 T N 0.951 115.448 114.554 -0.095 0.000 2.942 66 T HA 0.715 5.177 4.350 -0.053 -0.143 0.289 66 T C -0.998 173.671 174.700 -0.052 0.000 1.044 66 T CA -2.688 59.386 62.100 -0.043 0.000 1.023 66 T CB 2.735 71.615 68.868 0.020 0.000 1.123 66 T HN 1.101 9.145 8.240 -0.116 0.127 0.512 67 S N 5.567 121.251 115.700 -0.027 0.000 3.608 67 S HA 0.271 4.727 4.470 -0.025 0.000 0.234 67 S C -1.296 173.308 174.600 0.006 0.000 1.077 67 S CA -0.131 58.059 58.200 -0.017 0.000 0.827 67 S CB 0.730 63.919 63.200 -0.020 0.000 0.964 67 S HN 0.327 8.631 8.310 -0.010 0.000 0.547 68 A N 1.707 124.538 122.820 0.018 0.000 3.330 68 A HA 0.161 4.493 4.320 0.021 0.000 0.256 68 A C -0.516 177.086 177.584 0.030 0.000 1.185 68 A CA 0.409 52.460 52.037 0.023 0.000 0.940 68 A CB 0.258 19.270 19.000 0.021 0.000 1.397 68 A HN -0.399 7.765 8.150 0.024 0.000 0.678 69 G N 0.703 109.522 108.800 0.031 0.000 2.320 69 G HA2 -0.473 3.505 3.960 0.030 0.000 0.242 69 G HA3 -0.473 3.505 3.960 0.030 0.000 0.242 69 G C -0.828 174.099 174.900 0.046 0.000 1.033 69 G CA 0.337 45.457 45.100 0.033 0.000 0.620 69 G HN 0.403 8.710 8.290 0.029 0.000 0.517 70 E N 3.085 123.324 120.200 0.065 0.000 2.104 70 E HA -0.057 4.365 4.350 0.120 0.000 0.278 70 E C -0.819 175.841 176.600 0.100 0.000 1.127 70 E CA -0.848 55.627 56.400 0.125 0.000 0.897 70 E CB -0.143 29.678 29.700 0.201 0.000 1.043 70 E HN -0.038 8.251 8.360 0.057 0.106 0.410 71 K N 5.207 125.668 120.400 0.102 0.000 2.338 71 K HA -0.076 4.241 4.320 -0.003 0.000 0.290 71 K C -0.095 176.511 176.600 0.010 0.000 1.069 71 K CA -0.277 56.029 56.287 0.031 0.000 0.941 71 K CB 0.027 32.526 32.500 -0.003 0.000 1.023 71 K HN 0.281 8.597 8.250 0.110 0.000 0.477 72 L N 8.205 129.315 121.223 -0.189 0.000 2.395 72 L HA 0.148 3.899 4.340 -0.981 0.000 0.268 72 L C -0.203 176.551 176.870 -0.194 0.000 1.223 72 L CA -0.062 54.493 54.840 -0.474 0.000 1.093 72 L CB -2.698 39.044 42.059 -0.528 0.000 1.349 72 L HN 0.689 8.830 8.230 -0.148 0.000 0.427 73 T N 0.263 114.774 114.554 -0.071 0.000 3.087 73 T HA -0.032 4.324 4.350 0.010 0.000 0.237 73 T C 0.753 175.479 174.700 0.044 0.000 0.990 73 T CA 0.428 62.511 62.100 -0.027 0.000 1.160 73 T CB 1.120 69.919 68.868 -0.116 0.000 0.923 73 T HN -0.065 8.195 8.240 0.062 0.017 0.442 74 E N 1.962 122.245 120.200 0.139 0.000 2.480 74 E HA -0.162 4.234 4.350 0.077 0.000 0.258 74 E C 1.012 177.678 176.600 0.109 0.000 0.984 74 E CA 0.886 57.368 56.400 0.138 0.000 0.930 74 E CB 0.920 30.725 29.700 0.175 0.000 0.936 74 E HN -0.494 8.009 8.360 0.238 0.000 0.466 75 D N 3.719 124.146 120.400 0.046 0.000 2.301 75 D HA -0.036 4.597 4.640 -0.013 0.000 0.206 75 D C 0.742 177.053 176.300 0.019 0.000 0.979 75 D CA 1.833 55.837 54.000 0.006 0.000 0.874 75 D CB 0.331 41.115 40.800 -0.028 0.000 0.968 75 D HN 0.380 8.771 8.370 0.036 0.000 0.510 76 R N -2.526 117.991 120.500 0.029 0.000 2.323 76 R HA -0.121 4.223 4.340 0.008 0.000 0.198 76 R C -0.934 175.386 176.300 0.034 0.000 0.988 76 R CA 0.657 56.769 56.100 0.020 0.000 1.041 76 R CB -0.154 30.152 30.300 0.010 0.000 0.926 76 R HN 0.008 8.297 8.270 0.032 0.000 0.476 77 K N 0.212 120.661 120.400 0.081 0.000 2.265 77 K HA 0.046 4.388 4.320 0.037 0.000 0.267 77 K C -0.814 175.886 176.600 0.166 0.000 0.994 77 K CA -0.901 55.447 56.287 0.102 0.000 0.860 77 K CB 0.600 33.151 32.500 0.085 0.000 1.099 77 K HN -0.467 7.778 8.250 0.112 0.072 0.448 78 K N 4.860 125.318 120.400 0.097 0.000 2.414 78 K HA -0.247 4.210 4.320 0.069 -0.096 0.272 78 K C 1.809 178.524 176.600 0.191 0.000 0.993 78 K CA 1.074 57.418 56.287 0.094 0.000 0.964 78 K CB 0.229 32.755 32.500 0.043 0.000 0.925 78 K HN 0.575 8.855 8.250 0.050 0.000 0.487 79 L N 2.290 123.591 121.223 0.130 0.000 2.083 79 L HA -0.313 4.173 4.340 0.244 0.000 0.209 79 L C 1.650 178.610 176.870 0.149 0.000 1.083 79 L CA 3.670 58.594 54.840 0.140 0.000 0.752 79 L CB -0.745 41.317 42.059 0.005 0.000 0.899 79 L HN 0.114 8.380 8.230 0.060 0.000 0.433 80 R N -5.032 115.516 120.500 0.081 0.000 2.211 80 R HA -0.295 4.284 4.340 0.048 -0.210 0.240 80 R C 1.466 177.797 176.300 0.051 0.000 1.144 80 R CA 2.141 58.273 56.100 0.053 0.000 0.992 80 R CB -1.022 29.295 30.300 0.028 0.000 0.869 80 R HN 0.027 8.331 8.270 0.060 0.002 0.462 81 D N -2.110 118.327 120.400 0.062 0.000 2.249 81 D HA -0.116 4.511 4.640 -0.022 0.000 0.205 81 D C 0.698 176.969 176.300 -0.048 0.000 0.962 81 D CA 1.444 55.435 54.000 -0.014 0.000 0.860 81 D CB 0.251 41.011 40.800 -0.065 0.000 0.955 81 D HN -0.317 7.933 8.370 0.101 0.181 0.505 82 Y N -2.014 118.274 120.300 -0.020 0.000 2.561 82 Y HA -0.194 4.343 4.550 -0.020 0.000 0.291 82 Y C 0.566 176.456 175.900 -0.017 0.000 1.141 82 Y CA 1.263 59.351 58.100 -0.021 0.000 1.303 82 Y CB 0.878 39.323 38.460 -0.025 0.000 1.015 82 Y HN -0.317 8.009 8.280 0.313 0.142 0.547 83 G N -2.550 106.321 108.800 0.118 0.000 2.163 83 G HA2 -0.335 3.649 3.960 0.040 0.000 0.213 83 G HA3 -0.335 3.660 3.960 0.058 0.000 0.213 83 G C -0.688 174.248 174.900 0.059 0.000 0.991 83 G CA -0.414 44.725 45.100 0.066 0.000 0.653 83 G HN -0.617 7.575 8.290 0.109 0.163 0.518 84 I N 2.171 122.785 120.570 0.072 0.000 2.342 84 I HA 0.013 4.198 4.170 0.025 0.000 0.291 84 I C -1.341 174.790 176.117 0.024 0.000 1.010 84 I CA 0.197 61.518 61.300 0.035 0.000 1.308 84 I CB 0.048 38.056 38.000 0.012 0.000 1.400 84 I HN -0.280 7.959 8.210 0.113 0.038 0.488 85 R N 4.029 124.537 120.500 0.014 0.000 3.029 85 R HA 0.351 4.698 4.340 0.012 0.000 0.239 85 R C -1.563 174.740 176.300 0.005 0.000 1.351 85 R CA -2.671 53.435 56.100 0.010 0.000 1.052 85 R CB 2.540 32.847 30.300 0.011 0.000 1.354 85 R HN 0.199 8.476 8.270 0.011 0.000 0.499 86 N N -0.151 118.552 118.700 0.005 0.000 2.454 86 N HA -0.209 4.534 4.740 0.004 0.000 0.254 86 N C 0.047 175.561 175.510 0.006 0.000 1.228 86 N CA 0.772 53.825 53.050 0.005 0.000 0.900 86 N CB 0.399 38.890 38.487 0.006 0.000 1.089 86 N HN 0.169 8.552 8.380 0.006 0.000 0.449 87 R N -0.998 119.506 120.500 0.006 0.000 3.201 87 R HA -0.362 4.101 4.340 0.009 -0.117 0.254 87 R C -1.511 174.792 176.300 0.005 0.000 0.978 87 R CA 1.201 57.306 56.100 0.007 0.000 0.661 87 R CB -2.092 28.213 30.300 0.009 0.000 1.170 87 R HN 0.290 8.564 8.270 0.007 0.000 0.430 88 D N -1.391 119.010 120.400 0.001 0.000 2.414 88 D HA 0.239 4.880 4.640 0.002 0.000 0.241 88 D C -1.854 174.443 176.300 -0.005 0.000 1.008 88 D CA -1.448 52.551 54.000 -0.002 0.000 1.001 88 D CB 3.960 44.757 40.800 -0.005 0.000 1.277 88 D HN -0.616 7.753 8.370 -0.001 0.000 0.538 89 E N 0.113 120.310 120.200 -0.006 0.000 2.141 89 E HA 0.534 4.880 4.350 -0.007 0.000 0.259 89 E C -1.504 175.086 176.600 -0.016 0.000 0.883 89 E CA -0.958 55.438 56.400 -0.007 0.000 0.744 89 E CB 1.535 31.236 29.700 0.002 0.000 1.150 89 E HN 0.314 8.672 8.360 -0.003 0.000 0.420 90 V N 4.892 124.788 119.914 -0.030 0.000 2.715 90 V HA 0.392 4.561 4.120 -0.047 -0.078 0.310 90 V C -1.404 174.662 176.094 -0.046 0.000 1.054 90 V CA -1.894 60.373 62.300 -0.055 0.000 0.928 90 V CB 3.395 35.161 31.823 -0.095 0.000 1.007 90 V HN 0.646 8.709 8.190 -0.029 0.110 0.437 91 S N 3.141 118.812 115.700 -0.050 0.000 2.661 91 S HA 0.664 5.311 4.470 0.038 -0.154 0.285 91 S C -1.562 173.020 174.600 -0.030 0.000 1.138 91 S CA -1.658 56.546 58.200 0.006 0.000 0.855 91 S CB 3.129 66.358 63.200 0.048 0.000 1.136 91 S HN 1.049 9.204 8.310 -0.060 0.119 0.484 92 F N 0.002 119.965 119.950 0.022 0.000 2.380 92 F HA 0.846 5.604 4.527 0.097 -0.173 0.321 92 F C 0.257 176.112 175.800 0.092 0.000 1.103 92 F CA 0.325 58.357 58.000 0.054 0.000 1.067 92 F CB 2.871 41.851 39.000 -0.032 0.000 1.265 92 F HN -0.444 8.052 8.300 0.328 0.000 0.517 93 I N -0.415 120.402 120.570 0.410 0.000 2.994 93 I HA 0.303 4.638 4.170 0.276 0.000 0.306 93 I C -2.307 174.089 176.117 0.464 0.000 1.195 93 I CA -1.987 59.512 61.300 0.333 0.000 1.001 93 I CB 4.292 42.420 38.000 0.213 0.000 1.244 93 I HN 0.525 9.052 8.210 0.528 0.000 0.437 94 K N 5.067 125.664 120.400 0.328 0.000 2.274 94 K HA 0.299 4.655 4.320 0.059 0.000 0.262 94 K C -0.069 176.569 176.600 0.062 0.000 0.961 94 K CA -1.387 54.999 56.287 0.164 0.000 0.833 94 K CB 1.553 34.159 32.500 0.176 0.000 1.102 94 K HN 0.038 8.434 8.250 0.243 0.000 0.436 95 K N 4.380 124.773 120.400 -0.012 0.000 2.393 95 K HA -0.342 4.036 4.320 0.097 0.000 0.264 95 K C 0.066 176.670 176.600 0.006 0.000 0.979 95 K CA 0.614 56.918 56.287 0.029 0.000 0.893 95 K CB 0.455 32.955 32.500 -0.000 0.000 0.967 95 K HN -0.255 7.915 8.250 -0.134 0.000 0.521 96 L N 0.924 122.155 121.223 0.015 0.000 2.791 96 L HA -0.252 4.099 4.340 0.018 0.000 0.276 96 L C 0.252 177.121 176.870 -0.002 0.000 1.136 96 L CA 1.430 56.276 54.840 0.010 0.000 1.008 96 L CB -0.659 41.406 42.059 0.009 0.000 1.348 96 L HN 0.108 8.351 8.230 0.022 0.000 0.476 97 G N 3.490 112.292 108.800 0.002 0.000 3.247 97 G HA2 0.203 4.159 3.960 -0.007 0.000 0.226 97 G HA3 0.203 4.158 3.960 -0.008 0.000 0.226 97 G C -1.373 173.533 174.900 0.009 0.000 1.220 97 G CA 0.174 45.273 45.100 -0.001 0.000 0.875 97 G HN -0.134 8.164 8.290 0.013 0.000 0.606 98 Q N -1.807 118.000 119.800 0.012 0.000 2.303 98 Q HA 0.208 4.558 4.340 0.016 0.000 0.175 98 Q C 0.339 176.351 176.000 0.020 0.000 0.643 98 Q CA 0.360 56.172 55.803 0.015 0.000 0.871 98 Q CB 1.379 30.124 28.738 0.012 0.000 1.206 98 Q HN 0.084 8.360 8.270 0.011 0.000 0.424 99 K N 0.263 120.676 120.400 0.020 0.000 2.209 99 K HA 0.404 4.738 4.320 0.024 0.000 0.238 99 K C -1.492 175.130 176.600 0.037 0.000 1.028 99 K CA -0.568 55.734 56.287 0.025 0.000 0.935 99 K CB 1.277 33.789 32.500 0.020 0.000 1.162 99 K HN -0.136 8.125 8.250 0.017 0.000 0.485 100 S N -2.047 113.677 115.700 0.040 0.000 2.541 100 S HA 0.166 4.682 4.470 0.076 0.000 0.271 100 S C -0.641 173.988 174.600 0.047 0.000 1.133 100 S CA -0.667 57.568 58.200 0.059 0.000 0.876 100 S CB 1.134 64.372 63.200 0.063 0.000 1.105 100 S HN -0.098 8.232 8.310 0.032 0.000 0.470 101 G N 3.732 112.568 108.800 0.060 0.000 2.372 101 G HA2 0.226 4.201 3.960 0.026 0.000 0.286 101 G HA3 0.226 4.210 3.960 0.040 0.000 0.286 101 G C -1.365 173.544 174.900 0.015 0.000 1.153 101 G CA -1.037 44.084 45.100 0.035 0.000 0.985 101 G HN 0.266 8.612 8.290 0.093 0.000 0.429 102 P HA 0.217 4.638 4.420 0.000 0.000 0.277 102 P C -1.555 175.738 177.300 -0.013 0.000 1.271 102 P CA -0.609 62.490 63.100 -0.001 0.000 0.795 102 P CB 1.181 32.881 31.700 -0.000 0.000 1.101 103 S N -2.252 113.439 115.700 -0.015 0.000 3.624 103 S HA 0.036 4.491 4.470 -0.025 0.000 0.244 103 S C -0.267 174.322 174.600 -0.018 0.000 1.115 103 S CA 0.173 58.360 58.200 -0.022 0.000 0.820 103 S CB 0.668 63.851 63.200 -0.028 0.000 0.964 103 S HN 0.073 8.377 8.310 -0.011 0.000 0.508 104 S N 1.594 117.286 115.700 -0.014 0.000 2.532 104 S HA 0.264 4.726 4.470 -0.012 0.000 0.301 104 S C 0.238 174.833 174.600 -0.007 0.000 1.083 104 S CA -0.310 57.883 58.200 -0.011 0.000 1.025 104 S CB 0.616 63.810 63.200 -0.010 0.000 1.056 104 S HN -0.382 7.920 8.310 -0.012 0.000 0.494 105 G N 0.000 108.796 108.800 -0.007 0.000 5.446 105 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 105 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 105 G CA 0.000 45.097 45.100 -0.005 0.000 0.502 105 G HN 0.000 8.285 8.290 -0.008 0.000 0.925