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 1iq3_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSLQDNSSYP DEPWRITEEQ REYYVNQFRS LQPDPSSFIS GSVAKNFFTK DATA SEQUENCE SKLSIPELSY IWELSDADCD GALTLPEFCA AFHLIVARKN GYPLPEGLPP DATA SEQUENCE TLQPEFIVTD 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 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 1 G C 0.000 174.902 174.900 0.004 0.000 0.946 1 G CA 0.000 45.102 45.100 0.004 0.000 0.502 2 S N 0.880 116.582 115.700 0.004 0.000 2.666 2 S HA 0.311 4.784 4.470 0.004 0.000 0.279 2 S C -0.163 174.441 174.600 0.007 0.000 1.149 2 S CA -0.389 57.814 58.200 0.004 0.000 1.020 2 S CB 0.852 64.054 63.200 0.003 0.000 1.127 2 S HN -0.492 7.821 8.310 0.004 0.000 0.537 3 L N 1.522 122.749 121.223 0.007 0.000 3.509 3 L HA -0.182 4.165 4.340 0.012 0.000 0.608 3 L C -0.964 175.915 176.870 0.014 0.000 1.032 3 L CA 0.750 55.596 54.840 0.011 0.000 1.125 3 L CB -1.150 40.915 42.059 0.010 0.000 1.218 3 L HN 0.225 8.458 8.230 0.006 0.000 0.727 4 Q N 3.710 123.520 119.800 0.016 0.000 2.204 4 Q HA 0.004 4.354 4.340 0.016 0.000 0.175 4 Q C -0.861 175.156 176.000 0.028 0.000 1.020 4 Q CA -0.120 55.694 55.803 0.019 0.000 1.078 4 Q CB 1.336 30.083 28.738 0.015 0.000 1.228 4 Q HN -0.185 8.094 8.270 0.015 0.000 0.550 5 D N -1.935 118.485 120.400 0.032 0.000 4.082 5 D HA 0.111 4.789 4.640 0.064 0.000 0.255 5 D C -1.324 175.006 176.300 0.049 0.000 1.427 5 D CA 0.923 54.952 54.000 0.049 0.000 0.804 5 D CB 0.029 40.855 40.800 0.044 0.000 1.364 5 D HN -0.018 8.367 8.370 0.026 0.000 0.809 6 N N 0.942 119.666 118.700 0.040 0.000 2.346 6 N HA 0.053 4.813 4.740 0.034 0.000 0.225 6 N C -1.113 174.422 175.510 0.043 0.000 1.144 6 N CA 0.287 53.358 53.050 0.034 0.000 0.837 6 N CB 0.027 38.526 38.487 0.019 0.000 1.069 6 N HN 0.085 8.485 8.380 0.033 0.000 0.487 7 S N -0.381 115.364 115.700 0.075 0.000 2.521 7 S HA 0.169 4.673 4.470 0.058 0.000 0.295 7 S C -1.005 173.731 174.600 0.226 0.000 1.098 7 S CA -0.487 57.773 58.200 0.100 0.000 0.999 7 S CB 2.252 65.476 63.200 0.039 0.000 1.034 7 S HN -0.604 7.656 8.310 0.090 0.103 0.483 8 S N 4.755 120.596 115.700 0.235 0.000 2.596 8 S HA 0.262 4.863 4.470 0.217 0.000 0.318 8 S C -1.592 173.224 174.600 0.359 0.000 1.097 8 S CA -0.102 58.245 58.200 0.245 0.000 1.080 8 S CB 0.729 63.995 63.200 0.110 0.000 0.991 8 S HN 0.238 8.643 8.310 0.159 0.000 0.471 9 Y N 2.682 122.991 120.300 0.015 0.000 2.681 9 Y HA 0.195 4.748 4.550 0.006 0.000 0.280 9 Y C -2.791 173.116 175.900 0.012 0.000 1.079 9 Y CA -3.801 54.308 58.100 0.016 0.000 1.292 9 Y CB -2.265 36.215 38.460 0.032 0.000 1.126 9 Y HN 0.151 8.469 8.280 0.063 0.000 0.553 10 P HA -0.019 4.175 4.420 -0.376 0.000 0.302 10 P C -1.493 175.668 177.300 -0.231 0.000 1.301 10 P CA 0.071 63.002 63.100 -0.282 0.000 0.770 10 P CB 0.616 32.203 31.700 -0.188 0.000 1.458 11 D N -4.465 115.777 120.400 -0.264 0.000 2.734 11 D HA 0.094 4.590 4.640 -0.240 0.000 0.224 11 D C -1.774 174.207 176.300 -0.533 0.000 1.222 11 D CA -0.281 53.533 54.000 -0.310 0.000 0.761 11 D CB 1.888 42.551 40.800 -0.228 0.000 1.569 11 D HN 0.014 8.217 8.370 -0.278 0.000 0.477 12 E N 1.331 121.056 120.200 -0.791 0.000 2.384 12 E HA 0.011 3.608 4.350 -1.254 0.000 0.274 12 E C -1.672 174.000 176.600 -1.546 0.000 1.095 12 E CA 0.262 56.009 56.400 -1.089 0.000 1.979 12 E CB 0.758 30.117 29.700 -0.568 0.000 2.946 12 E HN 0.289 8.235 8.360 -0.690 0.000 1.059 13 P HA -0.063 4.020 4.420 -0.561 0.000 0.242 13 P C -0.723 176.307 177.300 -0.449 0.000 1.197 13 P CA 0.374 63.111 63.100 -0.605 0.000 0.765 13 P CB -0.106 31.437 31.700 -0.261 0.000 0.936 14 W N -5.864 115.356 121.300 -0.133 0.000 3.520 14 W HA -0.400 4.175 4.660 -0.142 0.000 0.305 14 W C -0.183 176.341 176.519 0.009 0.000 1.150 14 W CA -0.295 56.970 57.345 -0.133 0.000 0.656 14 W CB -3.134 26.148 29.460 -0.296 0.000 2.198 14 W HN -0.761 6.820 8.180 -0.979 0.012 1.417 15 R N -0.744 119.820 120.500 0.107 0.000 2.644 15 R HA -0.249 4.155 4.340 0.108 0.000 0.265 15 R C -0.573 175.827 176.300 0.166 0.000 0.985 15 R CA 1.635 57.800 56.100 0.109 0.000 1.097 15 R CB 0.320 30.644 30.300 0.040 0.000 0.931 15 R HN -0.218 7.985 8.270 -0.030 0.048 0.419 16 I N 1.948 122.610 120.570 0.154 0.000 3.079 16 I HA 0.137 4.396 4.170 0.149 0.000 0.327 16 I C -1.982 174.212 176.117 0.129 0.000 1.558 16 I CA 0.090 61.488 61.300 0.164 0.000 0.948 16 I CB 2.506 40.649 38.000 0.238 0.000 1.213 16 I HN 0.279 8.567 8.210 0.129 0.000 0.460 17 T N 1.736 116.368 114.554 0.129 0.000 3.795 17 T HA 0.069 4.477 4.350 0.096 0.000 0.215 17 T C -1.969 172.789 174.700 0.096 0.000 0.588 17 T CA 0.290 62.449 62.100 0.099 0.000 1.174 17 T CB 0.383 69.298 68.868 0.078 0.000 1.136 17 T HN -0.220 8.109 8.240 0.148 0.000 0.538 18 E N 0.088 120.354 120.200 0.109 0.000 3.253 18 E HA -0.247 4.167 4.350 0.107 0.000 0.284 18 E C -0.887 175.771 176.600 0.097 0.000 0.958 18 E CA 1.012 57.471 56.400 0.098 0.000 0.917 18 E CB -0.100 29.642 29.700 0.071 0.000 1.466 18 E HN 0.148 8.582 8.360 0.123 0.000 0.455 19 E N -3.001 117.266 120.200 0.112 0.000 2.307 19 E HA -0.043 4.350 4.350 0.072 0.000 0.195 19 E C 0.202 176.865 176.600 0.105 0.000 0.975 19 E CA 1.479 57.937 56.400 0.096 0.000 0.878 19 E CB 0.394 30.154 29.700 0.100 0.000 0.845 19 E HN 0.282 8.648 8.360 0.130 0.072 0.488 20 Q N -2.353 117.539 119.800 0.154 0.000 2.404 20 Q HA 0.183 4.506 4.340 -0.028 0.000 0.262 20 Q C 1.262 177.360 176.000 0.163 0.000 0.846 20 Q CA 1.062 56.921 55.803 0.093 0.000 0.978 20 Q CB 0.007 28.930 28.738 0.308 0.000 1.156 20 Q HN -0.262 8.123 8.270 0.191 0.000 0.548 21 R N 0.391 121.088 120.500 0.328 0.000 2.120 21 R HA -0.302 4.376 4.340 0.563 0.000 0.234 21 R C 1.832 178.262 176.300 0.217 0.000 1.123 21 R CA 3.579 59.891 56.100 0.353 0.000 0.975 21 R CB -0.543 29.892 30.300 0.226 0.000 0.866 21 R HN 0.409 8.845 8.270 0.276 0.000 0.446 22 E N -2.679 117.612 120.200 0.151 0.000 2.051 22 E HA -0.246 4.163 4.350 0.099 0.000 0.192 22 E C 1.873 178.565 176.600 0.154 0.000 0.991 22 E CA 3.336 59.808 56.400 0.120 0.000 0.799 22 E CB -0.761 28.996 29.700 0.096 0.000 0.748 22 E HN 0.297 8.724 8.360 0.145 0.020 0.449 23 Y N -0.219 120.054 120.300 -0.045 0.000 2.439 23 Y HA -0.233 4.302 4.550 -0.025 0.000 0.292 23 Y C 1.878 177.768 175.900 -0.016 0.000 1.130 23 Y CA 1.359 59.416 58.100 -0.072 0.000 1.254 23 Y CB -0.384 37.976 38.460 -0.167 0.000 1.000 23 Y HN -0.244 8.137 8.280 0.170 0.000 0.554 24 Y N -2.156 118.152 120.300 0.012 0.000 2.263 24 Y HA -0.356 4.164 4.550 -0.050 0.000 0.292 24 Y C 2.007 177.870 175.900 -0.062 0.000 1.130 24 Y CA 2.700 60.798 58.100 -0.004 0.000 1.179 24 Y CB -0.253 38.233 38.460 0.044 0.000 0.998 24 Y HN -0.296 7.874 8.280 0.044 0.137 0.532 25 V N -0.653 119.312 119.914 0.085 0.000 2.649 25 V HA -0.492 3.518 4.120 -0.185 0.000 0.248 25 V C 1.752 177.812 176.094 -0.056 0.000 1.054 25 V CA 3.889 66.155 62.300 -0.057 0.000 1.073 25 V CB -0.429 31.386 31.823 -0.014 0.000 0.699 25 V HN -0.112 8.162 8.190 0.140 0.000 0.463 26 N N -0.632 118.068 118.700 -0.000 0.000 2.272 26 N HA -0.327 4.417 4.740 0.007 0.000 0.185 26 N C 2.104 177.577 175.510 -0.061 0.000 1.014 26 N CA 3.142 56.201 53.050 0.015 0.000 0.870 26 N CB -0.078 38.488 38.487 0.132 0.000 0.975 26 N HN -0.323 8.087 8.380 0.049 0.000 0.433 27 Q N 0.214 119.918 119.800 -0.160 0.000 2.013 27 Q HA -0.154 4.082 4.340 -0.173 0.000 0.195 27 Q C 1.774 177.511 176.000 -0.438 0.000 0.974 27 Q CA 2.354 57.995 55.803 -0.270 0.000 0.826 27 Q CB -0.491 28.030 28.738 -0.361 0.000 0.895 27 Q HN -0.749 7.391 8.270 -0.171 0.027 0.448 28 F N 1.029 120.390 119.950 -0.982 0.000 2.287 28 F HA -0.330 3.656 4.527 -0.903 0.000 0.301 28 F C 1.618 177.092 175.800 -0.544 0.000 1.069 28 F CA 2.248 59.602 58.000 -1.076 0.000 1.372 28 F CB 0.274 38.189 39.000 -1.809 0.000 1.056 28 F HN -0.796 6.976 8.300 -0.880 0.000 0.523 29 R N -0.978 119.424 120.500 -0.162 0.000 2.100 29 R HA -0.200 4.228 4.340 -0.072 -0.132 0.220 29 R C 1.176 177.340 176.300 -0.228 0.000 1.091 29 R CA 2.414 58.443 56.100 -0.118 0.000 0.986 29 R CB -0.216 30.067 30.300 -0.028 0.000 0.888 29 R HN -0.232 7.884 8.270 -0.162 0.057 0.444 30 S N -1.720 113.839 115.700 -0.235 0.000 2.413 30 S HA -0.234 4.142 4.470 -0.157 0.000 0.237 30 S C 1.518 175.956 174.600 -0.269 0.000 1.044 30 S CA 2.807 60.874 58.200 -0.221 0.000 1.024 30 S CB -0.167 62.889 63.200 -0.239 0.000 0.829 30 S HN -0.390 7.689 8.310 -0.228 0.094 0.475 31 L N -3.897 117.099 121.223 -0.377 0.000 2.425 31 L HA 0.196 4.366 4.340 -0.284 0.000 0.215 31 L C 0.010 176.643 176.870 -0.394 0.000 1.065 31 L CA 0.352 54.970 54.840 -0.371 0.000 0.842 31 L CB 0.896 42.696 42.059 -0.432 0.000 1.033 31 L HN -0.961 6.964 8.230 -0.456 0.031 0.474 32 Q N 0.103 119.598 119.800 -0.508 0.000 2.406 32 Q HA 0.274 4.367 4.340 -0.412 0.000 0.242 32 Q C -0.959 174.915 176.000 -0.209 0.000 1.036 32 Q CA -3.680 51.862 55.803 -0.436 0.000 0.904 32 Q CB 0.397 28.711 28.738 -0.706 0.000 1.244 32 Q HN -0.692 7.137 8.270 -0.583 0.090 0.478 33 P HA -0.164 4.198 4.420 -0.097 0.000 0.215 33 P C -0.134 177.131 177.300 -0.058 0.000 1.153 33 P CA 1.318 64.357 63.100 -0.101 0.000 0.853 33 P CB 0.392 32.036 31.700 -0.094 0.000 0.788 34 D N -0.435 119.937 120.400 -0.047 0.000 2.382 34 D HA 0.095 4.733 4.640 -0.003 0.000 0.240 34 D C -0.610 175.712 176.300 0.036 0.000 1.146 34 D CA -0.976 53.024 54.000 -0.000 0.000 0.897 34 D CB -0.027 40.779 40.800 0.011 0.000 1.197 34 D HN -0.845 7.631 8.370 -0.079 -0.153 0.432 35 P HA -0.178 4.257 4.420 0.025 0.000 0.214 35 P C -0.548 176.782 177.300 0.050 0.000 1.163 35 P CA 2.324 65.443 63.100 0.032 0.000 0.889 35 P CB 0.469 32.181 31.700 0.019 0.000 0.790 36 S N -4.637 111.096 115.700 0.055 0.000 3.214 36 S HA -0.049 4.380 4.470 -0.068 0.000 0.182 36 S C -0.571 174.116 174.600 0.144 0.000 0.728 36 S CA -0.375 57.839 58.200 0.023 0.000 0.814 36 S CB 0.940 64.135 63.200 -0.008 0.000 0.859 36 S HN -0.409 7.934 8.310 0.055 0.000 0.647 37 S N -1.353 114.437 115.700 0.150 0.000 2.991 37 S HA -0.324 4.320 4.470 0.290 0.000 0.630 37 S C -2.082 172.769 174.600 0.418 0.000 3.057 37 S CA 2.177 60.532 58.200 0.259 0.000 3.520 37 S CB 0.297 63.581 63.200 0.139 0.000 0.309 37 S HN -0.218 8.155 8.310 0.106 0.000 1.629 38 F N -5.326 114.779 119.950 0.259 0.000 2.591 38 F HA 0.438 5.342 4.527 0.476 -0.091 0.309 38 F C -1.690 174.263 175.800 0.254 0.000 1.098 38 F CA -1.960 56.243 58.000 0.338 0.000 0.937 38 F CB 2.971 42.074 39.000 0.172 0.000 1.250 38 F HN -0.203 8.117 8.300 0.033 0.000 0.447 39 I N 2.207 122.891 120.570 0.190 0.000 2.797 39 I HA 0.138 4.019 4.170 -0.481 0.000 0.310 39 I C 0.267 176.408 176.117 0.041 0.000 0.990 39 I CA -1.292 59.888 61.300 -0.200 0.000 1.228 39 I CB 2.883 40.711 38.000 -0.288 0.000 1.406 39 I HN -0.006 8.603 8.210 0.666 0.000 0.534 40 S N 1.816 117.486 115.700 -0.050 0.000 2.633 40 S HA 0.134 4.740 4.470 0.226 0.000 0.257 40 S C 1.051 175.727 174.600 0.127 0.000 1.265 40 S CA 0.904 59.156 58.200 0.087 0.000 0.980 40 S CB 1.015 64.205 63.200 -0.017 0.000 1.017 40 S HN 0.092 8.298 8.310 -0.173 0.000 0.577 41 G N -0.167 108.697 108.800 0.106 0.000 2.486 41 G HA2 0.107 4.243 3.960 0.293 0.000 0.210 41 G HA3 0.107 4.128 3.960 0.054 -0.028 0.210 41 G C 0.543 175.151 174.900 -0.487 0.000 1.168 41 G CA 1.723 46.803 45.100 -0.033 0.000 0.820 41 G HN 0.207 8.553 8.290 0.094 0.000 0.544 42 S N 0.569 116.074 115.700 -0.324 0.000 2.453 42 S HA -0.211 3.993 4.470 -0.444 0.000 0.231 42 S C 1.553 176.009 174.600 -0.240 0.000 1.005 42 S CA 2.878 60.885 58.200 -0.323 0.000 0.949 42 S CB -0.718 62.362 63.200 -0.200 0.000 0.774 42 S HN -0.020 8.177 8.310 -0.188 0.000 0.510 43 V N 0.779 120.588 119.914 -0.176 0.000 2.379 43 V HA -0.229 3.843 4.120 -0.081 0.000 0.245 43 V C 0.985 177.026 176.094 -0.088 0.000 1.044 43 V CA 3.515 65.750 62.300 -0.109 0.000 1.036 43 V CB -0.540 31.220 31.823 -0.104 0.000 0.664 43 V HN -0.322 7.745 8.190 -0.153 0.031 0.453 44 A N -1.476 121.211 122.820 -0.222 0.000 1.970 44 A HA -0.256 4.101 4.320 0.061 0.000 0.216 44 A C 1.544 178.445 177.584 -1.137 0.000 1.170 44 A CA 2.676 54.396 52.037 -0.529 0.000 0.645 44 A CB -0.501 18.140 19.000 -0.598 0.000 0.816 44 A HN -0.581 7.441 8.150 -0.213 0.000 0.447 45 K N -3.362 116.581 120.400 -0.762 0.000 2.439 45 K HA -0.192 3.827 4.320 -0.501 0.000 0.197 45 K C 0.837 177.260 176.600 -0.294 0.000 1.041 45 K CA 2.207 58.162 56.287 -0.554 0.000 0.970 45 K CB -0.202 31.914 32.500 -0.641 0.000 0.773 45 K HN -0.265 7.612 8.250 -0.620 0.000 0.479 46 N N -0.676 117.897 118.700 -0.211 0.000 2.148 46 N HA -0.152 4.546 4.740 -0.069 0.000 0.186 46 N C 1.818 177.367 175.510 0.066 0.000 1.031 46 N CA 2.583 55.604 53.050 -0.049 0.000 0.848 46 N CB 0.171 38.658 38.487 0.001 0.000 1.005 46 N HN -0.800 7.250 8.380 -0.241 0.185 0.427 47 F N -2.110 117.887 119.950 0.078 0.000 2.473 47 F HA 0.052 4.652 4.527 0.122 0.000 0.294 47 F C 0.571 176.573 175.800 0.337 0.000 1.103 47 F CA 0.600 58.707 58.000 0.178 0.000 1.442 47 F CB 0.141 39.246 39.000 0.174 0.000 1.097 47 F HN -0.933 7.552 8.300 0.308 0.000 0.547 48 F N -2.030 117.214 119.950 -1.176 0.000 2.214 48 F HA -0.321 3.606 4.527 -1.000 0.000 0.302 48 F C 0.924 176.544 175.800 -0.299 0.000 1.063 48 F CA 1.022 58.535 58.000 -0.812 0.000 1.319 48 F CB -0.587 38.104 39.000 -0.514 0.000 1.046 48 F HN -0.414 7.427 8.300 -0.765 0.000 0.505 49 T N -0.188 114.370 114.554 0.007 0.000 3.462 49 T HA -0.161 4.190 4.350 0.002 0.000 0.257 49 T C -0.626 174.103 174.700 0.047 0.000 1.015 49 T CA 0.627 62.739 62.100 0.020 0.000 1.135 49 T CB -1.398 67.487 68.868 0.027 0.000 1.061 49 T HN -0.412 7.783 8.240 0.003 0.047 0.772 50 K N 4.979 125.393 120.400 0.023 0.000 3.481 50 K HA 0.337 4.693 4.320 0.060 0.000 0.166 50 K C -1.644 174.958 176.600 0.003 0.000 1.032 50 K CA -0.231 56.086 56.287 0.051 0.000 0.776 50 K CB 0.760 33.341 32.500 0.136 0.000 0.797 50 K HN -0.148 8.066 8.250 -0.026 0.021 0.516 51 S N -1.090 114.604 115.700 -0.010 0.000 3.294 51 S HA 0.059 4.520 4.470 -0.015 0.000 0.195 51 S C -0.058 174.542 174.600 0.001 0.000 0.943 51 S CA 1.222 59.408 58.200 -0.023 0.000 1.266 51 S CB 1.248 64.400 63.200 -0.080 0.000 1.152 51 S HN -0.017 8.293 8.310 0.001 0.000 0.386 52 K N 2.638 123.045 120.400 0.012 0.000 2.360 52 K HA -0.255 4.098 4.320 0.055 0.000 0.201 52 K C -0.429 176.192 176.600 0.035 0.000 1.046 52 K CA 0.958 57.272 56.287 0.044 0.000 0.940 52 K CB -0.444 32.097 32.500 0.068 0.000 0.748 52 K HN 0.195 8.443 8.250 -0.002 0.000 0.465 53 L N -1.442 119.797 121.223 0.026 0.000 3.040 53 L HA -0.318 4.036 4.340 0.023 0.000 0.594 53 L C -0.130 176.756 176.870 0.027 0.000 1.002 53 L CA 0.215 55.069 54.840 0.024 0.000 1.305 53 L CB -0.987 41.083 42.059 0.020 0.000 1.539 53 L HN -0.385 7.791 8.230 0.022 0.067 0.746 54 S N 3.324 119.040 115.700 0.026 0.000 3.573 54 S HA -0.368 4.117 4.470 0.024 0.000 0.659 54 S C -0.058 174.561 174.600 0.031 0.000 2.275 54 S CA 0.961 59.177 58.200 0.026 0.000 2.423 54 S CB 0.516 63.729 63.200 0.022 0.000 0.325 54 S HN -0.085 8.241 8.310 0.026 0.000 1.663 55 I N -1.690 118.898 120.570 0.030 0.000 7.623 55 I HA -0.256 3.934 4.170 0.033 0.000 0.126 55 I C -1.997 174.149 176.117 0.048 0.000 1.671 55 I CA -0.125 61.197 61.300 0.037 0.000 2.292 55 I CB -0.408 37.615 38.000 0.039 0.000 3.366 55 I HN -0.041 8.184 8.210 0.025 0.000 0.240 56 P HA -0.015 4.426 4.420 0.036 0.000 0.263 56 P C -1.281 176.061 177.300 0.070 0.000 1.345 56 P CA 0.292 63.417 63.100 0.042 0.000 1.119 56 P CB -0.344 31.371 31.700 0.025 0.000 1.363 57 E N 3.204 123.465 120.200 0.102 0.000 2.496 57 E HA 0.108 4.580 4.350 0.203 0.000 0.202 57 E C 0.442 177.120 176.600 0.130 0.000 1.021 57 E CA -1.220 55.304 56.400 0.206 0.000 1.015 57 E CB -0.253 29.624 29.700 0.294 0.000 1.102 57 E HN -0.141 8.271 8.360 0.087 0.000 0.452 58 L N -0.967 120.258 121.223 0.005 0.000 2.610 58 L HA -0.140 4.032 4.340 -0.280 0.000 0.232 58 L C 0.960 177.792 176.870 -0.063 0.000 1.149 58 L CA 0.516 55.289 54.840 -0.111 0.000 0.872 58 L CB -0.929 41.114 42.059 -0.027 0.000 0.992 58 L HN -0.111 8.057 8.230 0.029 0.080 0.447 59 S N 1.632 117.355 115.700 0.039 0.000 2.368 59 S HA -0.317 4.223 4.470 0.117 0.000 0.225 59 S C 1.368 176.061 174.600 0.154 0.000 1.030 59 S CA 3.363 61.634 58.200 0.119 0.000 0.999 59 S CB -0.158 63.129 63.200 0.145 0.000 0.844 59 S HN 0.044 8.315 8.310 0.086 0.090 0.459 60 Y N -2.752 117.613 120.300 0.109 0.000 2.420 60 Y HA 0.065 4.665 4.550 0.084 0.000 0.292 60 Y C 1.066 177.021 175.900 0.092 0.000 1.119 60 Y CA 0.848 58.999 58.100 0.086 0.000 1.229 60 Y CB -0.309 38.184 38.460 0.054 0.000 1.026 60 Y HN -0.854 7.599 8.280 0.288 0.000 0.554 61 I N -0.004 119.971 120.570 -0.992 0.000 2.226 61 I HA -0.431 3.427 4.170 -0.520 0.000 0.245 61 I C 1.512 177.580 176.117 -0.082 0.000 1.100 61 I CA 2.300 63.245 61.300 -0.593 0.000 1.374 61 I CB -0.871 36.760 38.000 -0.614 0.000 1.057 61 I HN -0.659 6.680 8.210 -1.316 0.081 0.413 62 W N -0.207 121.010 121.300 -0.138 0.000 2.443 62 W HA -0.362 4.321 4.660 0.039 0.000 0.296 62 W C 1.190 177.705 176.519 -0.007 0.000 1.202 62 W CA 2.920 60.253 57.345 -0.020 0.000 1.312 62 W CB 0.481 29.924 29.460 -0.028 0.000 1.120 62 W HN -0.126 8.133 8.180 0.132 0.000 0.536 63 E N -1.864 118.355 120.200 0.031 0.000 2.187 63 E HA -0.390 3.917 4.350 -0.071 0.000 0.199 63 E C 1.365 177.878 176.600 -0.146 0.000 1.004 63 E CA 3.347 59.719 56.400 -0.048 0.000 0.813 63 E CB -0.144 29.614 29.700 0.097 0.000 0.736 63 E HN -0.642 7.838 8.360 0.200 0.000 0.468 64 L N -4.584 116.572 121.223 -0.112 0.000 2.249 64 L HA 0.029 4.323 4.340 -0.076 0.000 0.207 64 L C 1.683 178.444 176.870 -0.182 0.000 1.090 64 L CA 1.498 56.280 54.840 -0.098 0.000 0.802 64 L CB 0.211 42.261 42.059 -0.015 0.000 0.947 64 L HN -0.741 7.420 8.230 -0.069 0.027 0.453 65 S N -0.015 115.529 115.700 -0.259 0.000 2.344 65 S HA -0.251 4.114 4.470 -0.174 0.000 0.217 65 S C 0.451 174.794 174.600 -0.428 0.000 1.033 65 S CA 2.739 60.767 58.200 -0.286 0.000 1.017 65 S CB 0.460 63.526 63.200 -0.223 0.000 0.941 65 S HN -0.538 7.521 8.310 -0.243 0.105 0.430 66 D N -0.524 119.388 120.400 -0.814 0.000 2.399 66 D HA -0.140 4.199 4.640 -0.501 0.000 0.241 66 D C -1.142 174.954 176.300 -0.340 0.000 1.133 66 D CA 0.985 54.584 54.000 -0.667 0.000 0.890 66 D CB 0.981 41.159 40.800 -1.037 0.000 1.201 66 D HN -0.598 7.042 8.370 -1.217 0.000 0.432 67 A N 2.589 125.289 122.820 -0.201 0.000 2.579 67 A HA 0.126 4.376 4.320 -0.117 0.000 0.254 67 A C -1.884 175.656 177.584 -0.073 0.000 0.873 67 A CA -0.116 51.850 52.037 -0.118 0.000 1.106 67 A CB 0.838 19.781 19.000 -0.094 0.000 1.222 67 A HN 0.491 8.533 8.150 -0.180 0.000 0.470 68 D N -4.565 115.796 120.400 -0.064 0.000 3.181 68 D HA -0.050 4.575 4.640 -0.024 0.000 0.285 68 D C -0.443 175.854 176.300 -0.005 0.000 1.636 68 D CA -0.115 53.867 54.000 -0.030 0.000 0.848 68 D CB -1.473 39.306 40.800 -0.033 0.000 1.521 68 D HN -0.291 8.165 8.370 -0.085 -0.136 0.485 69 C N -1.468 117.836 119.300 0.007 0.000 3.995 69 C HA -0.333 4.337 4.460 0.104 -0.147 0.295 69 C C 0.869 175.904 174.990 0.075 0.000 1.484 69 C CA 1.512 60.568 59.018 0.063 0.000 2.047 69 C CB -0.872 26.900 27.740 0.053 0.000 1.292 69 C HN -0.054 8.202 8.230 -0.020 -0.039 0.735 70 D N -0.440 119.997 120.400 0.060 0.000 2.340 70 D HA -0.050 4.614 4.640 0.041 0.000 0.220 70 D C 0.952 177.330 176.300 0.131 0.000 1.039 70 D CA -0.491 53.544 54.000 0.058 0.000 0.866 70 D CB -0.508 40.297 40.800 0.008 0.000 0.913 70 D HN -0.554 8.185 8.370 0.032 -0.351 0.523 71 G N -0.531 108.408 108.800 0.231 0.000 2.233 71 G HA2 -0.429 3.872 3.960 0.568 0.000 0.270 71 G HA3 -0.429 3.668 3.960 0.228 0.000 0.270 71 G C -1.833 173.280 174.900 0.357 0.000 1.011 71 G CA 0.800 46.106 45.100 0.343 0.000 0.762 71 G HN 0.002 8.362 8.290 0.232 0.069 0.511 72 A N -2.073 120.939 122.820 0.320 0.000 2.594 72 A HA 0.605 5.326 4.320 0.442 -0.136 0.291 72 A C -1.940 175.823 177.584 0.298 0.000 1.105 72 A CA -0.858 51.404 52.037 0.375 0.000 0.694 72 A CB 3.338 22.537 19.000 0.331 0.000 1.291 72 A HN -0.656 7.998 8.150 0.233 -0.364 0.410 73 L N 0.312 121.776 121.223 0.401 0.000 2.555 73 L HA 0.346 4.911 4.340 0.175 -0.120 0.264 73 L C -0.184 176.932 176.870 0.410 0.000 0.972 73 L CA -0.237 54.785 54.840 0.303 0.000 0.876 73 L CB 3.376 45.608 42.059 0.288 0.000 1.216 73 L HN 0.467 9.022 8.230 0.542 0.000 0.415 74 T N 0.118 114.851 114.554 0.297 0.000 2.636 74 T HA -0.277 4.469 4.350 0.458 -0.121 0.348 74 T C 1.093 175.839 174.700 0.077 0.000 1.076 74 T CA 0.436 62.697 62.100 0.269 0.000 1.064 74 T CB 0.992 69.932 68.868 0.120 0.000 0.995 74 T HN -0.075 8.278 8.240 0.189 0.000 0.547 75 L N 0.731 121.810 121.223 -0.240 0.000 2.042 75 L HA -0.100 3.184 4.340 -1.760 0.000 0.210 75 L C -1.027 175.660 176.870 -0.305 0.000 1.076 75 L CA 5.790 60.126 54.840 -0.839 0.000 0.749 75 L CB -1.839 39.724 42.059 -0.827 0.000 0.893 75 L HN 0.062 8.229 8.230 -0.105 0.000 0.432 76 P HA -0.278 4.102 4.420 -0.067 0.000 0.219 76 P C 1.877 179.161 177.300 -0.026 0.000 1.146 76 P CA 2.893 65.956 63.100 -0.063 0.000 0.808 76 P CB -0.781 30.899 31.700 -0.033 0.000 0.779 77 E N -2.902 117.306 120.200 0.014 0.000 2.158 77 E HA -0.264 4.084 4.350 -0.003 0.000 0.191 77 E C 1.748 178.393 176.600 0.076 0.000 0.982 77 E CA 2.602 59.025 56.400 0.039 0.000 0.823 77 E CB 0.083 29.832 29.700 0.082 0.000 0.766 77 E HN -0.728 7.490 8.360 0.018 0.152 0.468 78 F N 1.886 121.824 119.950 -0.021 0.000 2.407 78 F HA -0.182 4.455 4.527 0.184 0.000 0.299 78 F C 1.126 176.843 175.800 -0.138 0.000 1.097 78 F CA 2.268 60.301 58.000 0.054 0.000 1.422 78 F CB 0.325 39.437 39.000 0.186 0.000 1.067 78 F HN -0.334 7.995 8.300 0.217 0.102 0.539 79 C N -0.756 118.515 119.300 -0.047 0.000 2.403 79 C HA -0.536 3.668 4.460 -0.427 0.000 0.279 79 C C 1.189 175.844 174.990 -0.558 0.000 1.269 79 C CA 3.917 62.731 59.018 -0.340 0.000 1.774 79 C CB -0.471 27.169 27.740 -0.165 0.000 1.993 79 C HN -0.044 8.080 8.230 0.039 0.130 0.496 80 A N -2.359 120.260 122.820 -0.335 0.000 2.044 80 A HA 0.087 4.242 4.320 -0.275 0.000 0.213 80 A C 1.073 178.446 177.584 -0.352 0.000 1.169 80 A CA 1.815 53.665 52.037 -0.311 0.000 0.724 80 A CB -0.148 18.730 19.000 -0.204 0.000 0.840 80 A HN -0.714 7.282 8.150 -0.226 0.018 0.463 81 A N 0.593 123.202 122.820 -0.352 0.000 1.851 81 A HA -0.364 3.847 4.320 -0.181 0.000 0.216 81 A C 1.562 178.893 177.584 -0.422 0.000 1.195 81 A CA 3.030 54.888 52.037 -0.297 0.000 0.622 81 A CB -0.575 18.338 19.000 -0.145 0.000 0.831 81 A HN -0.688 7.177 8.150 -0.323 0.091 0.444 82 F N -2.614 116.764 119.950 -0.953 0.000 2.171 82 F HA -0.367 3.741 4.527 -0.700 0.000 0.300 82 F C 1.635 177.160 175.800 -0.458 0.000 1.090 82 F CA 2.357 59.914 58.000 -0.738 0.000 1.293 82 F CB -0.286 38.277 39.000 -0.729 0.000 1.013 82 F HN -0.465 7.261 8.300 -0.957 0.000 0.486 83 H N -1.411 117.402 119.070 -0.428 0.000 2.426 83 H HA -0.303 4.076 4.556 -0.294 0.000 0.298 83 H C 2.223 177.330 175.328 -0.368 0.000 1.107 83 H CA 2.879 58.633 56.048 -0.491 0.000 1.298 83 H CB 0.037 29.220 29.762 -0.965 0.000 1.377 83 H HN -0.388 7.429 8.280 -0.612 0.096 0.519 84 L N -2.435 118.668 121.223 -0.200 0.000 2.209 84 L HA -0.200 4.112 4.340 -0.047 0.000 0.207 84 L C 1.442 178.242 176.870 -0.116 0.000 1.094 84 L CA 1.854 56.627 54.840 -0.111 0.000 0.790 84 L CB -0.041 41.954 42.059 -0.106 0.000 0.932 84 L HN -0.571 7.373 8.230 -0.254 0.134 0.447 85 I N -1.444 118.967 120.570 -0.264 0.000 2.252 85 I HA -0.400 3.632 4.170 -0.229 0.000 0.245 85 I C 2.097 178.082 176.117 -0.219 0.000 1.102 85 I CA 3.587 64.698 61.300 -0.315 0.000 1.385 85 I CB -0.285 37.343 38.000 -0.621 0.000 1.064 85 I HN -0.952 6.951 8.210 -0.342 0.102 0.414 86 V N 0.256 120.044 119.914 -0.210 0.000 2.490 86 V HA -0.466 3.590 4.120 -0.108 0.000 0.250 86 V C 1.333 177.464 176.094 0.061 0.000 1.061 86 V CA 2.595 64.854 62.300 -0.068 0.000 1.064 86 V CB -1.412 30.419 31.823 0.013 0.000 0.670 86 V HN -0.087 7.943 8.190 -0.267 0.000 0.461 87 A N -1.641 121.244 122.820 0.109 0.000 2.032 87 A HA -0.380 4.197 4.320 0.429 0.000 0.221 87 A C 1.879 179.551 177.584 0.147 0.000 1.165 87 A CA 3.110 55.285 52.037 0.229 0.000 0.645 87 A CB -0.682 18.429 19.000 0.186 0.000 0.807 87 A HN -0.380 7.680 8.150 0.049 0.119 0.453 88 R N -2.480 118.064 120.500 0.074 0.000 2.055 88 R HA -0.197 4.180 4.340 0.062 0.000 0.226 88 R C 1.947 178.256 176.300 0.014 0.000 1.135 88 R CA 2.206 58.334 56.100 0.048 0.000 0.959 88 R CB -0.026 30.298 30.300 0.039 0.000 0.854 88 R HN -0.477 7.676 8.270 0.041 0.142 0.431 89 K N -3.307 117.091 120.400 -0.004 0.000 2.555 89 K HA -0.097 4.215 4.320 -0.013 0.000 0.193 89 K C 1.127 177.713 176.600 -0.023 0.000 1.032 89 K CA 0.489 56.768 56.287 -0.014 0.000 1.004 89 K CB -0.675 31.812 32.500 -0.022 0.000 0.804 89 K HN -0.710 7.530 8.250 -0.016 0.000 0.496 90 N N -2.662 116.024 118.700 -0.023 0.000 2.432 90 N HA -0.027 4.659 4.740 -0.091 0.000 0.174 90 N C 0.309 175.674 175.510 -0.242 0.000 1.037 90 N CA -0.045 52.939 53.050 -0.110 0.000 0.892 90 N CB 1.524 39.996 38.487 -0.025 0.000 1.049 90 N HN -0.276 7.918 8.380 0.013 0.193 0.442 91 G N -2.663 106.047 108.800 -0.150 0.000 2.141 91 G HA2 -0.371 3.552 3.960 -0.062 0.000 0.195 91 G HA3 -0.371 3.487 3.960 -0.170 0.000 0.195 91 G C -0.763 174.046 174.900 -0.151 0.000 1.012 91 G CA 0.008 45.023 45.100 -0.142 0.000 0.696 91 G HN -0.663 7.595 8.290 -0.053 0.000 0.508 92 Y N 1.524 121.841 120.300 0.029 0.000 2.327 92 Y HA 0.208 4.771 4.550 0.021 0.000 0.336 92 Y C -1.505 174.403 175.900 0.014 0.000 1.035 92 Y CA -3.025 55.092 58.100 0.028 0.000 1.165 92 Y CB 0.142 38.635 38.460 0.054 0.000 1.181 92 Y HN -0.470 7.861 8.280 0.085 0.000 0.494 93 P HA -0.049 4.405 4.420 0.055 0.000 0.271 93 P C -1.381 175.960 177.300 0.067 0.000 1.238 93 P CA -0.613 62.540 63.100 0.089 0.000 0.794 93 P CB 0.581 32.318 31.700 0.063 0.000 0.959 94 L N 1.181 122.412 121.223 0.015 0.000 2.270 94 L HA 0.250 4.599 4.340 0.015 0.000 0.286 94 L C 0.033 176.895 176.870 -0.013 0.000 1.059 94 L CA -2.670 52.164 54.840 -0.009 0.000 0.839 94 L CB -0.485 41.533 42.059 -0.068 0.000 1.221 94 L HN 0.109 8.338 8.230 -0.002 0.000 0.431 95 P HA 0.025 4.435 4.420 -0.017 0.000 0.213 95 P C -0.426 176.867 177.300 -0.011 0.000 1.169 95 P CA 0.575 63.668 63.100 -0.012 0.000 0.885 95 P CB 0.762 32.452 31.700 -0.017 0.000 0.779 96 E N -2.740 117.461 120.200 0.001 0.000 2.475 96 E HA 0.077 4.424 4.350 -0.004 0.000 0.221 96 E C -1.099 175.510 176.600 0.015 0.000 0.793 96 E CA -0.512 55.890 56.400 0.004 0.000 0.922 96 E CB 2.243 31.949 29.700 0.010 0.000 1.778 96 E HN -0.412 7.955 8.360 0.012 0.000 0.392 97 G N -2.366 106.451 108.800 0.029 0.000 3.382 97 G HA2 -0.011 4.002 3.960 0.089 0.000 0.214 97 G HA3 -0.011 3.982 3.960 0.056 0.000 0.214 97 G C -1.684 173.249 174.900 0.055 0.000 1.025 97 G CA -0.297 44.840 45.100 0.062 0.000 0.869 97 G HN 0.256 8.560 8.290 0.024 0.000 0.458 98 L N -3.733 117.508 121.223 0.031 0.000 2.309 98 L HA 0.672 5.036 4.340 0.040 0.000 0.261 98 L C -2.491 174.390 176.870 0.020 0.000 1.021 98 L CA -3.153 51.705 54.840 0.030 0.000 0.823 98 L CB 0.151 42.225 42.059 0.026 0.000 1.366 98 L HN -0.607 7.634 8.230 0.018 0.000 0.423 99 P HA 0.037 4.464 4.420 0.011 0.000 0.215 99 P C -1.744 175.562 177.300 0.011 0.000 1.157 99 P CA 1.562 64.670 63.100 0.013 0.000 0.868 99 P CB -1.393 30.316 31.700 0.014 0.000 0.788 100 P HA 0.145 4.571 4.420 0.011 0.000 0.282 100 P C -1.881 175.424 177.300 0.008 0.000 1.286 100 P CA -0.355 62.752 63.100 0.012 0.000 0.777 100 P CB 0.497 32.206 31.700 0.015 0.000 1.184 101 T N -3.056 111.504 114.554 0.009 0.000 3.856 101 T HA 0.027 4.378 4.350 0.001 0.000 0.163 101 T C -1.267 173.438 174.700 0.008 0.000 0.503 101 T CA 0.378 62.481 62.100 0.004 0.000 0.915 101 T CB -0.854 68.014 68.868 0.001 0.000 1.363 101 T HN -0.415 7.832 8.240 0.012 0.000 0.523 102 L N 1.415 122.648 121.223 0.016 0.000 1.508 102 L HA 0.479 4.831 4.340 0.021 0.000 0.102 102 L C -1.480 175.419 176.870 0.048 0.000 1.464 102 L CA -0.194 54.662 54.840 0.027 0.000 1.110 102 L CB 0.329 42.404 42.059 0.026 0.000 2.263 102 L HN -0.063 8.178 8.230 0.018 0.000 0.455 103 Q N -2.305 117.532 119.800 0.061 0.000 3.400 103 Q HA 0.273 4.683 4.340 0.117 0.000 0.232 103 Q C -2.599 173.455 176.000 0.090 0.000 0.696 103 Q CA -1.340 54.528 55.803 0.108 0.000 0.961 103 Q CB -0.317 28.511 28.738 0.150 0.000 1.545 103 Q HN -0.100 8.198 8.270 0.047 0.000 0.371 104 P HA -0.055 4.389 4.420 0.040 0.000 0.234 104 P C -0.193 177.143 177.300 0.061 0.000 1.167 104 P CA 0.943 64.072 63.100 0.048 0.000 0.763 104 P CB 0.200 31.921 31.700 0.033 0.000 0.835 105 E N -4.753 115.505 120.200 0.096 0.000 2.641 105 E HA 0.092 4.491 4.350 0.082 0.000 0.224 105 E C -1.171 175.562 176.600 0.222 0.000 0.951 105 E CA -0.272 56.197 56.400 0.116 0.000 1.102 105 E CB 0.331 30.086 29.700 0.092 0.000 1.091 105 E HN -0.053 8.297 8.360 0.113 0.078 0.507 106 F N 0.087 120.034 119.950 -0.004 0.000 2.761 106 F HA 0.224 4.749 4.527 -0.003 0.000 0.367 106 F C -0.592 175.206 175.800 -0.003 0.000 1.386 106 F CA -1.679 56.319 58.000 -0.004 0.000 1.177 106 F CB 0.309 39.306 39.000 -0.005 0.000 1.092 106 F HN -0.764 7.543 8.300 0.238 0.136 0.517 107 I N 0.248 120.778 120.570 -0.067 0.000 2.065 107 I HA -0.400 3.750 4.170 -0.033 0.000 0.236 107 I C 0.698 176.695 176.117 -0.199 0.000 1.028 107 I CA 2.983 64.228 61.300 -0.092 0.000 1.299 107 I CB 0.309 38.265 38.000 -0.074 0.000 1.015 107 I HN -0.346 7.854 8.210 -0.017 0.000 0.396 108 V N -0.499 119.238 119.914 -0.295 0.000 2.442 108 V HA -0.270 3.731 4.120 -0.197 0.000 0.272 108 V C -0.371 175.435 176.094 -0.480 0.000 0.989 108 V CA 1.601 63.711 62.300 -0.317 0.000 1.123 108 V CB 0.045 31.687 31.823 -0.303 0.000 1.008 108 V HN -0.242 7.785 8.190 -0.271 0.000 0.469 109 T N 6.572 120.981 114.554 -0.243 0.000 3.044 109 T HA -0.004 4.266 4.350 -0.133 0.000 0.255 109 T C -0.384 174.288 174.700 -0.047 0.000 1.073 109 T CA 0.225 62.259 62.100 -0.110 0.000 1.125 109 T CB 0.652 69.531 68.868 0.017 0.000 0.908 109 T HN 0.006 8.155 8.240 -0.151 0.000 0.480 110 D N 0.000 120.361 120.400 -0.066 0.000 6.856 110 D HA 0.000 4.621 4.640 -0.032 0.000 0.175 110 D CA 0.000 53.982 54.000 -0.030 0.000 0.868 110 D CB 0.000 40.776 40.800 -0.041 0.000 0.688 110 D HN 0.000 8.318 8.370 -0.087 0.000 0.683