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 1lo1_1_A DATA FIRST_RESID 97 DATA SEQUENCE AIPKRLCLVC GDIASGYHYG VASCEACKAF FKRTIQGNIE YSCPATNECE DATA SEQUENCE ITKRRRKSCQ ACRFMKALKV GMLKEGVRLD RVRGGRQKYK 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 97 A HA 0.000 4.308 4.320 -0.020 0.000 0.244 97 A C 0.000 177.570 177.584 -0.023 0.000 1.274 97 A CA 0.000 52.026 52.037 -0.019 0.000 0.836 97 A CB 0.000 18.992 19.000 -0.014 0.000 0.831 98 I N 0.859 121.416 120.570 -0.021 0.000 2.802 98 I HA 0.295 4.453 4.170 -0.020 0.000 0.298 98 I C -2.360 173.752 176.117 -0.008 0.000 1.176 98 I CA -1.778 59.510 61.300 -0.020 0.000 1.025 98 I CB 1.471 39.451 38.000 -0.034 0.000 1.243 98 I HN -0.051 8.149 8.210 -0.017 0.000 0.424 99 P HA 0.120 4.542 4.420 0.003 0.000 0.270 99 P C -1.507 175.798 177.300 0.009 0.000 1.227 99 P CA -0.775 62.329 63.100 0.007 0.000 0.788 99 P CB 0.599 32.307 31.700 0.014 0.000 0.926 100 K N 1.913 122.317 120.400 0.008 0.000 2.351 100 K HA -0.137 4.188 4.320 0.007 0.000 0.287 100 K C 0.582 177.192 176.600 0.017 0.000 1.068 100 K CA -0.153 56.139 56.287 0.009 0.000 0.998 100 K CB -1.425 31.078 32.500 0.006 0.000 0.968 100 K HN 0.135 8.389 8.250 0.007 0.000 0.464 101 R N 3.499 124.014 120.500 0.025 0.000 2.590 101 R HA -0.025 4.345 4.340 0.050 0.000 0.274 101 R C -0.819 175.496 176.300 0.025 0.000 1.061 101 R CA 0.093 56.219 56.100 0.043 0.000 1.081 101 R CB 0.824 31.171 30.300 0.077 0.000 0.984 101 R HN 0.187 8.470 8.270 0.021 0.000 0.448 102 L N 3.858 125.091 121.223 0.017 0.000 2.410 102 L HA 0.287 4.799 4.340 0.004 -0.169 0.270 102 L C -1.163 175.699 176.870 -0.014 0.000 0.983 102 L CA -0.682 54.159 54.840 0.002 0.000 0.822 102 L CB 3.478 45.537 42.059 0.000 0.000 1.285 102 L HN 0.163 8.406 8.230 0.022 0.000 0.409 103 C N 7.469 126.761 119.300 -0.014 0.000 2.693 103 C HA 0.056 4.696 4.460 -0.043 -0.206 0.393 103 C C 1.305 176.275 174.990 -0.033 0.000 1.348 103 C CA -0.168 58.834 59.018 -0.026 0.000 1.508 103 C CB -2.148 25.588 27.740 -0.008 0.000 2.295 103 C HN 0.826 9.053 8.230 -0.004 0.000 0.605 104 L N 4.801 125.996 121.223 -0.048 0.000 2.610 104 L HA 0.027 4.348 4.340 -0.033 0.000 0.232 104 L C 0.124 176.965 176.870 -0.048 0.000 1.149 104 L CA 1.814 56.627 54.840 -0.044 0.000 0.872 104 L CB -0.580 41.451 42.059 -0.047 0.000 0.992 104 L HN 0.098 8.289 8.230 -0.065 0.000 0.447 105 V N -1.237 118.645 119.914 -0.053 0.000 2.221 105 V HA -0.538 3.549 4.120 -0.055 0.000 0.240 105 V C 1.061 177.128 176.094 -0.044 0.000 1.041 105 V CA 4.073 66.341 62.300 -0.052 0.000 0.991 105 V CB 0.209 32.000 31.823 -0.053 0.000 0.634 105 V HN -0.678 7.402 8.190 -0.053 0.079 0.450 106 C N -8.128 111.149 119.300 -0.040 0.000 3.070 106 C HA 0.365 4.800 4.460 -0.043 0.000 0.280 106 C C -0.104 174.869 174.990 -0.028 0.000 1.264 106 C CA -2.468 56.526 59.018 -0.039 0.000 1.690 106 C CB 0.752 28.465 27.740 -0.045 0.000 2.049 106 C HN -0.189 8.020 8.230 -0.036 0.000 0.636 107 G N 3.098 111.884 108.800 -0.023 0.000 2.470 107 G HA2 -0.474 3.532 3.960 -0.016 0.000 0.286 107 G HA3 -0.474 3.476 3.960 -0.017 0.000 0.286 107 G C -1.489 173.404 174.900 -0.012 0.000 1.115 107 G CA 0.550 45.640 45.100 -0.017 0.000 1.122 107 G HN 0.178 8.453 8.290 -0.025 0.000 0.522 108 D N -1.027 119.368 120.400 -0.008 0.000 2.602 108 D HA 0.210 4.848 4.640 -0.002 0.000 0.236 108 D C -1.243 175.059 176.300 0.003 0.000 1.209 108 D CA -1.996 52.002 54.000 -0.002 0.000 0.831 108 D CB 3.405 44.204 40.800 -0.001 0.000 1.478 108 D HN -0.776 7.588 8.370 -0.009 0.000 0.438 109 I N 0.879 121.452 120.570 0.006 0.000 2.742 109 I HA -0.240 4.054 4.170 0.008 -0.119 0.287 109 I C -0.144 175.983 176.117 0.016 0.000 1.186 109 I CA 1.405 62.711 61.300 0.010 0.000 1.417 109 I CB -0.230 37.775 38.000 0.009 0.000 1.377 109 I HN 0.275 8.488 8.210 0.006 0.000 0.556 110 A N 7.894 130.724 122.820 0.017 0.000 2.425 110 A HA 0.006 4.348 4.320 0.037 0.000 0.249 110 A C 0.095 177.693 177.584 0.024 0.000 1.084 110 A CA -0.366 51.686 52.037 0.025 0.000 0.781 110 A CB 1.008 20.016 19.000 0.013 0.000 1.019 110 A HN 0.097 8.139 8.150 0.014 0.116 0.490 111 S N 2.232 117.955 115.700 0.038 0.000 2.356 111 S HA -0.259 4.224 4.470 0.022 0.000 0.223 111 S C 0.762 175.342 174.600 -0.033 0.000 1.032 111 S CA 1.913 60.127 58.200 0.023 0.000 1.005 111 S CB 0.505 63.752 63.200 0.079 0.000 0.867 111 S HN 0.546 8.897 8.310 0.070 0.000 0.449 112 G N -1.646 107.098 108.800 -0.094 0.000 2.500 112 G HA2 0.056 4.012 3.960 -0.006 0.000 0.299 112 G HA3 0.056 3.923 3.960 -0.155 0.000 0.299 112 G C -2.745 172.107 174.900 -0.080 0.000 1.242 112 G CA -0.214 44.829 45.100 -0.095 0.000 0.859 112 G HN -0.981 7.259 8.290 -0.084 0.000 0.481 113 Y N 0.539 120.673 120.300 -0.277 0.000 2.511 113 Y HA 0.073 4.620 4.550 -0.152 -0.089 0.332 113 Y C 0.067 175.725 175.900 -0.403 0.000 1.177 113 Y CA 0.167 58.121 58.100 -0.244 0.000 1.422 113 Y CB 0.407 38.756 38.460 -0.184 0.000 1.271 113 Y HN 0.013 8.327 8.280 0.056 0.000 0.550 114 H N 4.595 123.602 119.070 -0.105 0.000 2.934 114 H HA 0.261 4.648 4.556 -0.282 0.000 0.340 114 H C -0.648 174.561 175.328 -0.199 0.000 1.008 114 H CA -0.641 55.283 56.048 -0.207 0.000 1.317 114 H CB 2.861 32.542 29.762 -0.134 0.000 1.670 114 H HN 0.646 8.832 8.280 -0.157 0.000 0.516 115 Y N 3.421 123.782 120.300 0.101 0.000 3.078 115 Y HA -0.309 4.262 4.550 0.036 0.000 0.202 115 Y C 0.440 176.285 175.900 -0.091 0.000 1.322 115 Y CA 0.402 58.527 58.100 0.042 0.000 1.118 115 Y CB -1.554 36.981 38.460 0.124 0.000 1.343 115 Y HN 0.559 8.589 8.280 -0.417 0.000 0.499 116 G N -4.188 104.487 108.800 -0.208 0.000 2.166 116 G HA2 -0.430 3.446 3.960 -0.162 0.000 0.260 116 G HA3 -0.430 2.869 3.960 -1.214 -0.067 0.260 116 G C -0.895 173.841 174.900 -0.274 0.000 0.986 116 G CA 0.488 45.348 45.100 -0.400 0.000 0.683 116 G HN 0.385 8.577 8.290 -0.163 0.000 0.527 117 V N -6.414 113.164 119.914 -0.560 0.000 3.078 117 V HA 0.295 3.594 4.120 -1.368 0.000 0.311 117 V C -1.776 173.651 176.094 -1.113 0.000 1.138 117 V CA -3.172 58.573 62.300 -0.924 0.000 1.007 117 V CB 2.734 34.360 31.823 -0.329 0.000 1.045 117 V HN -1.153 6.730 8.190 -0.399 0.068 0.432 118 A N 1.899 124.128 122.820 -0.984 0.000 2.545 118 A HA -0.029 4.321 4.320 -0.250 -0.180 0.253 118 A C -0.418 177.049 177.584 -0.195 0.000 1.074 118 A CA 1.240 53.063 52.037 -0.357 0.000 0.760 118 A CB -0.320 18.623 19.000 -0.095 0.000 1.005 118 A HN 0.461 8.107 8.150 -0.841 0.000 0.506 119 S N 2.572 118.221 115.700 -0.085 0.000 2.533 119 S HA 0.375 4.834 4.470 -0.019 0.000 0.271 119 S C -0.815 173.849 174.600 0.106 0.000 1.143 119 S CA -1.002 57.200 58.200 0.003 0.000 0.891 119 S CB 3.926 67.132 63.200 0.009 0.000 1.105 119 S HN -0.223 8.047 8.310 -0.065 0.000 0.468 120 C N 1.174 120.527 119.300 0.088 0.000 2.633 120 C HA 0.190 4.731 4.460 0.135 0.000 0.345 120 C C 1.099 176.173 174.990 0.139 0.000 1.384 120 C CA -1.549 57.537 59.018 0.114 0.000 2.418 120 C CB 1.952 29.729 27.740 0.061 0.000 2.425 120 C HN 0.150 8.410 8.230 0.050 0.000 0.705 121 E N 2.422 122.689 120.200 0.113 0.000 2.107 121 E HA -0.354 3.988 4.350 -0.014 0.000 0.191 121 E C 2.184 178.818 176.600 0.058 0.000 0.982 121 E CA 3.734 60.167 56.400 0.056 0.000 0.809 121 E CB -0.488 29.247 29.700 0.058 0.000 0.756 121 E HN 0.618 9.042 8.360 0.106 0.000 0.459 122 A N -0.604 122.260 122.820 0.073 0.000 1.858 122 A HA -0.166 4.210 4.320 0.092 0.000 0.216 122 A C 2.009 179.681 177.584 0.147 0.000 1.190 122 A CA 2.993 55.083 52.037 0.089 0.000 0.617 122 A CB -0.897 18.135 19.000 0.054 0.000 0.827 122 A HN 0.246 8.435 8.150 0.066 0.000 0.443 123 C N -1.249 118.130 119.300 0.132 0.000 2.413 123 C HA -0.390 4.208 4.460 0.229 0.000 0.276 123 C C 1.825 176.995 174.990 0.300 0.000 1.236 123 C CA 3.968 63.103 59.018 0.195 0.000 1.735 123 C CB -1.929 25.872 27.740 0.102 0.000 2.031 123 C HN -0.017 8.267 8.230 0.089 0.000 0.474 124 K N 0.227 120.754 120.400 0.212 0.000 2.000 124 K HA -0.517 4.042 4.320 0.398 0.000 0.218 124 K C 1.694 178.467 176.600 0.289 0.000 1.053 124 K CA 3.847 60.278 56.287 0.239 0.000 0.946 124 K CB -0.227 32.226 32.500 -0.078 0.000 0.723 124 K HN -0.216 8.118 8.250 0.141 0.000 0.446 125 A N -1.998 120.937 122.820 0.191 0.000 1.883 125 A HA -0.265 4.135 4.320 0.133 0.000 0.217 125 A C 1.968 179.674 177.584 0.204 0.000 1.186 125 A CA 2.928 55.063 52.037 0.164 0.000 0.624 125 A CB -0.896 18.176 19.000 0.119 0.000 0.822 125 A HN -0.273 7.962 8.150 0.141 0.000 0.444 126 F N 0.593 120.625 119.950 0.138 0.000 2.065 126 F HA -0.458 4.136 4.527 0.111 0.000 0.298 126 F C 1.600 177.526 175.800 0.209 0.000 1.112 126 F CA 3.867 61.956 58.000 0.149 0.000 1.212 126 F CB 0.089 39.169 39.000 0.134 0.000 0.975 126 F HN -0.013 8.527 8.300 0.400 0.000 0.476 127 F N 0.231 120.265 119.950 0.140 0.000 2.095 127 F HA -0.523 4.057 4.527 0.088 0.000 0.298 127 F C 1.459 177.207 175.800 -0.086 0.000 1.104 127 F CA 3.742 61.793 58.000 0.084 0.000 1.232 127 F CB 0.084 39.215 39.000 0.218 0.000 0.987 127 F HN 0.102 8.794 8.300 0.654 0.000 0.475 128 K N -0.832 119.571 120.400 0.007 0.000 1.987 128 K HA -0.593 3.614 4.320 -0.188 0.000 0.216 128 K C 2.304 178.785 176.600 -0.199 0.000 1.051 128 K CA 4.160 60.388 56.287 -0.098 0.000 0.942 128 K CB -0.307 32.223 32.500 0.051 0.000 0.722 128 K HN -0.021 8.366 8.250 0.228 0.000 0.444 129 R N -2.412 117.983 120.500 -0.175 0.000 2.096 129 R HA -0.373 3.883 4.340 -0.141 0.000 0.240 129 R C 2.903 179.012 176.300 -0.319 0.000 1.139 129 R CA 3.642 59.625 56.100 -0.195 0.000 0.952 129 R CB -0.200 30.025 30.300 -0.126 0.000 0.854 129 R HN -0.137 8.072 8.270 -0.102 0.000 0.436 130 T N 1.724 115.970 114.554 -0.513 0.000 2.635 130 T HA -0.328 3.694 4.350 -0.547 0.000 0.267 130 T C 1.999 176.377 174.700 -0.536 0.000 1.040 130 T CA 4.994 66.712 62.100 -0.637 0.000 1.156 130 T CB -0.309 67.953 68.868 -1.010 0.000 0.863 130 T HN 0.022 7.888 8.240 -0.624 0.000 0.430 131 I N 0.867 121.146 120.570 -0.485 0.000 2.206 131 I HA -0.494 3.471 4.170 -0.340 0.000 0.239 131 I C 2.495 178.460 176.117 -0.255 0.000 1.078 131 I CA 4.065 65.146 61.300 -0.365 0.000 1.367 131 I CB -0.145 37.611 38.000 -0.406 0.000 1.078 131 I HN -0.608 7.293 8.210 -0.515 0.000 0.413 132 Q N -0.727 118.941 119.800 -0.220 0.000 2.084 132 Q HA -0.293 3.974 4.340 -0.123 0.000 0.202 132 Q C 1.974 177.890 176.000 -0.140 0.000 0.978 132 Q CA 2.473 58.189 55.803 -0.145 0.000 0.844 132 Q CB 0.031 28.705 28.738 -0.107 0.000 0.898 132 Q HN 0.421 8.541 8.270 -0.250 0.000 0.426 133 G N -4.455 104.243 108.800 -0.171 0.000 2.985 133 G HA2 0.104 3.989 3.960 -0.125 0.000 0.209 133 G HA3 0.104 4.023 3.960 -0.166 -0.059 0.209 133 G C -1.242 173.543 174.900 -0.192 0.000 1.165 133 G CA -0.495 44.508 45.100 -0.162 0.000 0.776 133 G HN -0.304 7.764 8.290 -0.204 0.100 0.541 134 N N -2.306 116.264 118.700 -0.218 0.000 2.700 134 N HA -0.631 4.053 4.740 -0.270 -0.106 0.265 134 N C -0.546 174.792 175.510 -0.287 0.000 0.975 134 N CA 0.522 53.431 53.050 -0.235 0.000 0.800 134 N CB -2.227 36.160 38.487 -0.166 0.000 0.908 134 N HN -0.447 7.597 8.380 -0.222 0.204 0.551 135 I N -1.802 118.530 120.570 -0.396 0.000 2.396 135 I HA -0.135 3.781 4.170 -0.424 0.000 0.289 135 I C -0.025 175.699 176.117 -0.656 0.000 1.056 135 I CA 0.178 61.154 61.300 -0.539 0.000 1.365 135 I CB 0.290 37.900 38.000 -0.650 0.000 1.407 135 I HN -0.078 7.771 8.210 -0.421 0.109 0.509 136 E N 6.360 126.243 120.200 -0.527 0.000 2.331 136 E HA -0.001 4.155 4.350 -0.324 0.000 0.272 136 E C -1.431 174.849 176.600 -0.532 0.000 1.036 136 E CA -0.303 55.857 56.400 -0.400 0.000 0.864 136 E CB 0.805 30.378 29.700 -0.211 0.000 1.035 136 E HN 0.207 8.296 8.360 -0.452 0.000 0.408 137 Y N 0.265 120.531 120.300 -0.057 0.000 2.665 137 Y HA 0.215 4.766 4.550 0.002 0.000 0.336 137 Y C -0.939 174.973 175.900 0.021 0.000 1.085 137 Y CA -1.009 57.092 58.100 0.001 0.000 1.096 137 Y CB 2.243 40.732 38.460 0.048 0.000 1.301 137 Y HN 0.164 8.438 8.280 -0.010 0.000 0.493 138 S N -0.206 115.633 115.700 0.231 0.000 2.541 138 S HA 0.182 4.729 4.470 0.129 0.000 0.271 138 S C -1.151 173.515 174.600 0.109 0.000 1.133 138 S CA -0.817 57.463 58.200 0.135 0.000 0.876 138 S CB 2.299 65.551 63.200 0.087 0.000 1.105 138 S HN -0.048 8.434 8.310 0.286 0.000 0.470 139 C N 3.139 122.486 119.300 0.078 0.000 2.662 139 C HA 0.050 4.533 4.460 0.039 0.000 0.420 139 C C -0.139 174.875 174.990 0.039 0.000 1.314 139 C CA -2.036 57.011 59.018 0.048 0.000 1.963 139 C CB -0.671 27.093 27.740 0.040 0.000 2.686 139 C HN 0.292 8.568 8.230 0.077 0.000 0.609 140 P HA -0.156 4.279 4.420 0.026 0.000 0.216 140 P C -0.715 176.596 177.300 0.018 0.000 1.150 140 P CA 1.292 64.405 63.100 0.021 0.000 0.837 140 P CB 0.392 32.099 31.700 0.012 0.000 0.786 141 A N -2.055 120.774 122.820 0.016 0.000 3.152 141 A HA 0.211 4.538 4.320 0.012 0.000 0.206 141 A C 0.295 177.888 177.584 0.016 0.000 2.224 141 A CA 0.753 52.798 52.037 0.013 0.000 1.378 141 A CB 1.083 20.088 19.000 0.008 0.000 1.222 141 A HN -0.259 7.867 8.150 0.016 0.033 0.419 142 T N -3.446 111.118 114.554 0.016 0.000 3.087 142 T HA 0.086 4.448 4.350 0.019 0.000 0.283 142 T C 0.263 174.976 174.700 0.022 0.000 0.956 142 T CA -1.057 61.054 62.100 0.017 0.000 0.894 142 T CB 0.818 69.694 68.868 0.012 0.000 1.160 142 T HN -0.037 8.211 8.240 0.013 0.000 0.532 143 N N 2.635 121.351 118.700 0.026 0.000 2.714 143 N HA -0.445 4.313 4.740 0.031 0.000 0.252 143 N C -1.445 174.080 175.510 0.024 0.000 1.014 143 N CA 1.572 54.641 53.050 0.032 0.000 0.735 143 N CB -0.419 38.096 38.487 0.047 0.000 0.924 143 N HN -0.350 8.044 8.380 0.024 0.000 0.540 144 E N -1.488 118.721 120.200 0.015 0.000 3.386 144 E HA 0.218 4.574 4.350 0.010 0.000 0.236 144 E C -1.855 174.747 176.600 0.004 0.000 1.227 144 E CA -0.606 55.800 56.400 0.010 0.000 0.970 144 E CB 0.897 30.602 29.700 0.008 0.000 1.343 144 E HN -0.085 8.283 8.360 0.013 0.000 0.397 145 C N 1.138 120.439 119.300 0.002 0.000 2.397 145 C HA 0.350 4.806 4.460 -0.006 0.000 0.325 145 C C -0.234 174.750 174.990 -0.010 0.000 1.201 145 C CA -0.702 58.313 59.018 -0.005 0.000 1.377 145 C CB 1.271 29.007 27.740 -0.007 0.000 2.038 145 C HN 0.295 8.528 8.230 0.005 0.000 0.457 146 E N 4.600 124.793 120.200 -0.013 0.000 2.383 146 E HA -0.108 4.232 4.350 -0.016 0.000 0.264 146 E C -1.610 174.976 176.600 -0.025 0.000 1.050 146 E CA -0.047 56.343 56.400 -0.017 0.000 0.896 146 E CB 0.630 30.321 29.700 -0.015 0.000 0.982 146 E HN 0.156 8.509 8.360 -0.012 0.000 0.424 147 I N 4.959 125.511 120.570 -0.030 0.000 2.389 147 I HA 0.224 4.366 4.170 -0.047 0.000 0.288 147 I C -1.086 175.007 176.117 -0.039 0.000 0.999 147 I CA -1.223 60.053 61.300 -0.042 0.000 1.129 147 I CB 0.841 38.812 38.000 -0.048 0.000 1.288 147 I HN 0.218 8.412 8.210 -0.027 0.000 0.444 148 T N 1.669 116.198 114.554 -0.042 0.000 2.858 148 T HA 0.505 5.003 4.350 -0.033 -0.167 0.285 148 T C 0.769 175.442 174.700 -0.045 0.000 1.052 148 T CA -2.359 59.719 62.100 -0.037 0.000 1.009 148 T CB 2.863 71.714 68.868 -0.029 0.000 1.241 148 T HN -0.054 8.158 8.240 -0.048 0.000 0.542 149 K N 2.003 122.380 120.400 -0.038 0.000 2.034 149 K HA -0.471 3.821 4.320 -0.047 0.000 0.214 149 K C 2.231 178.804 176.600 -0.044 0.000 1.051 149 K CA 4.456 60.719 56.287 -0.039 0.000 0.931 149 K CB -0.065 32.420 32.500 -0.025 0.000 0.715 149 K HN -0.044 8.188 8.250 -0.030 0.000 0.446 150 R N -2.794 117.684 120.500 -0.036 0.000 2.082 150 R HA -0.262 4.058 4.340 -0.033 0.000 0.234 150 R C 3.103 179.376 176.300 -0.046 0.000 1.136 150 R CA 3.016 59.095 56.100 -0.035 0.000 0.935 150 R CB -0.436 29.849 30.300 -0.026 0.000 0.842 150 R HN 0.034 8.285 8.270 -0.030 0.000 0.430 151 R N -2.253 118.219 120.500 -0.047 0.000 2.120 151 R HA -0.186 4.128 4.340 -0.044 0.000 0.234 151 R C 2.262 178.516 176.300 -0.077 0.000 1.123 151 R CA 1.963 58.032 56.100 -0.051 0.000 0.975 151 R CB -0.445 29.830 30.300 -0.042 0.000 0.866 151 R HN -0.222 8.023 8.270 -0.041 0.000 0.446 152 R N -2.024 118.417 120.500 -0.098 0.000 2.120 152 R HA -0.206 4.036 4.340 -0.163 0.000 0.234 152 R C 2.518 178.710 176.300 -0.181 0.000 1.123 152 R CA 2.858 58.863 56.100 -0.159 0.000 0.975 152 R CB -0.754 29.433 30.300 -0.188 0.000 0.866 152 R HN 0.247 8.453 8.270 -0.084 0.014 0.446 153 K N -0.529 119.795 120.400 -0.127 0.000 2.063 153 K HA -0.234 4.010 4.320 -0.127 0.000 0.208 153 K C 1.700 178.243 176.600 -0.094 0.000 1.048 153 K CA 2.223 58.446 56.287 -0.105 0.000 0.928 153 K CB -0.964 31.498 32.500 -0.063 0.000 0.713 153 K HN -0.310 7.862 8.250 -0.098 0.019 0.442 154 S N -0.488 115.166 115.700 -0.076 0.000 2.348 154 S HA -0.150 4.295 4.470 -0.042 0.000 0.221 154 S C 0.684 175.241 174.600 -0.071 0.000 1.033 154 S CA 2.342 60.508 58.200 -0.056 0.000 1.010 154 S CB 0.639 63.814 63.200 -0.041 0.000 0.891 154 S HN -0.690 7.493 8.310 -0.072 0.084 0.442 155 C N 2.103 121.345 119.300 -0.097 0.000 2.317 155 C HA 0.263 4.683 4.460 -0.067 0.000 0.306 155 C C -0.105 174.776 174.990 -0.182 0.000 1.087 155 C CA -0.650 58.311 59.018 -0.095 0.000 1.529 155 C CB -1.378 26.329 27.740 -0.055 0.000 1.880 155 C HN -0.166 8.003 8.230 -0.102 0.000 0.417 156 Q N 5.947 125.591 119.800 -0.261 0.000 2.050 156 Q HA -0.312 3.629 4.340 -0.665 0.000 0.202 156 Q C 1.729 177.623 176.000 -0.177 0.000 0.980 156 Q CA 3.695 59.217 55.803 -0.469 0.000 0.840 156 Q CB -0.303 27.887 28.738 -0.914 0.000 0.898 156 Q HN 0.606 8.752 8.270 -0.206 0.000 0.424 157 A N -1.425 121.386 122.820 -0.016 0.000 1.865 157 A HA -0.406 4.098 4.320 0.307 0.000 0.217 157 A C 0.994 178.684 177.584 0.177 0.000 1.191 157 A CA 3.751 55.895 52.037 0.177 0.000 0.623 157 A CB -0.721 18.378 19.000 0.164 0.000 0.826 157 A HN 0.539 8.665 8.150 -0.041 0.000 0.444 158 C N -1.164 118.179 119.300 0.072 0.000 2.425 158 C HA -0.290 4.212 4.460 0.070 0.000 0.277 158 C C 1.803 176.813 174.990 0.033 0.000 1.280 158 C CA 2.590 61.636 59.018 0.047 0.000 1.744 158 C CB -2.123 25.620 27.740 0.005 0.000 1.989 158 C HN -0.008 8.242 8.230 0.033 0.000 0.491 159 R N 0.739 121.220 120.500 -0.032 0.000 2.094 159 R HA -0.449 3.842 4.340 -0.082 0.000 0.239 159 R C 1.569 177.961 176.300 0.153 0.000 1.137 159 R CA 3.940 59.992 56.100 -0.080 0.000 0.943 159 R CB -0.256 29.787 30.300 -0.427 0.000 0.850 159 R HN -0.078 8.140 8.270 -0.087 0.000 0.433 160 F N -0.058 120.014 119.950 0.205 0.000 2.126 160 F HA -0.349 4.531 4.527 0.588 0.000 0.299 160 F C 1.379 177.326 175.800 0.244 0.000 1.096 160 F CA 3.236 61.478 58.000 0.403 0.000 1.255 160 F CB -0.054 39.211 39.000 0.440 0.000 0.997 160 F HN -0.127 8.429 8.300 0.426 0.000 0.479 161 M N 0.353 120.060 119.600 0.178 0.000 2.073 161 M HA -0.619 3.853 4.480 -0.013 0.000 0.258 161 M C 1.419 177.705 176.300 -0.023 0.000 1.070 161 M CA 4.743 60.067 55.300 0.040 0.000 1.103 161 M CB -0.016 32.630 32.600 0.078 0.000 1.321 161 M HN 0.296 8.761 8.290 0.293 0.000 0.405 162 K N -1.164 119.234 120.400 -0.002 0.000 2.009 162 K HA -0.388 3.912 4.320 -0.035 0.000 0.210 162 K C 1.775 178.336 176.600 -0.065 0.000 1.049 162 K CA 2.798 59.066 56.287 -0.031 0.000 0.929 162 K CB -0.561 31.922 32.500 -0.028 0.000 0.714 162 K HN -0.026 8.242 8.250 0.031 0.000 0.440 163 A N -1.005 121.779 122.820 -0.061 0.000 1.859 163 A HA -0.351 3.869 4.320 -0.166 0.000 0.217 163 A C 2.236 179.691 177.584 -0.214 0.000 1.198 163 A CA 3.219 55.167 52.037 -0.149 0.000 0.629 163 A CB -0.832 18.126 19.000 -0.069 0.000 0.830 163 A HN -0.062 8.090 8.150 0.004 0.000 0.446 164 L N -1.707 119.392 121.223 -0.207 0.000 1.990 164 L HA -0.415 4.050 4.340 -0.150 -0.215 0.213 164 L C 2.534 179.326 176.870 -0.130 0.000 1.072 164 L CA 2.738 57.469 54.840 -0.182 0.000 0.755 164 L CB -0.219 41.692 42.059 -0.248 0.000 0.889 164 L HN -0.184 7.898 8.230 -0.247 0.000 0.432 165 K N -1.575 118.762 120.400 -0.104 0.000 2.020 165 K HA -0.309 3.971 4.320 -0.067 0.000 0.212 165 K C 2.399 178.954 176.600 -0.075 0.000 1.050 165 K CA 3.129 59.371 56.287 -0.074 0.000 0.929 165 K CB 0.135 32.603 32.500 -0.053 0.000 0.714 165 K HN -0.362 7.825 8.250 -0.106 0.000 0.443 166 V N -7.891 111.973 119.914 -0.083 0.000 2.358 166 V HA -0.177 3.909 4.120 -0.058 0.000 0.246 166 V C 1.110 177.156 176.094 -0.079 0.000 1.047 166 V CA 1.998 64.253 62.300 -0.075 0.000 1.035 166 V CB 0.676 32.453 31.823 -0.077 0.000 0.658 166 V HN -0.038 8.097 8.190 -0.090 0.000 0.452 167 G N -2.966 105.771 108.800 -0.105 0.000 3.800 167 G HA2 -0.151 3.735 3.960 -0.124 0.000 0.221 167 G HA3 -0.151 3.777 3.960 -0.054 0.000 0.221 167 G C -1.105 173.749 174.900 -0.076 0.000 0.893 167 G CA -0.240 44.803 45.100 -0.095 0.000 0.986 167 G HN -0.490 7.720 8.290 -0.133 0.000 0.719 168 M N 3.483 122.975 119.600 -0.180 0.000 2.538 168 M HA -0.130 4.491 4.480 -0.043 -0.166 0.327 168 M C -0.476 175.741 176.300 -0.138 0.000 1.545 168 M CA 0.815 55.934 55.300 -0.302 0.000 1.380 168 M CB -1.008 31.018 32.600 -0.956 0.000 1.657 168 M HN 0.014 8.167 8.290 -0.228 0.000 0.459 169 L N 4.578 125.832 121.223 0.051 0.000 2.416 169 L HA 0.029 4.361 4.340 -0.013 0.000 0.272 169 L C 1.556 178.608 176.870 0.304 0.000 1.161 169 L CA -0.058 54.809 54.840 0.044 0.000 0.845 169 L CB -0.046 41.880 42.059 -0.222 0.000 1.119 169 L HN -0.169 8.165 8.230 0.173 0.000 0.464 170 K N 5.423 125.957 120.400 0.222 0.000 2.034 170 K HA -0.458 3.884 4.320 0.036 0.000 0.214 170 K C 1.437 178.080 176.600 0.072 0.000 1.051 170 K CA 3.396 59.747 56.287 0.107 0.000 0.931 170 K CB -0.597 31.930 32.500 0.045 0.000 0.715 170 K HN 0.669 8.998 8.250 0.133 0.000 0.446 171 E N -5.125 115.123 120.200 0.080 0.000 2.401 171 E HA -0.220 4.167 4.350 0.061 0.000 0.199 171 E C 1.176 177.888 176.600 0.187 0.000 1.023 171 E CA 1.687 58.143 56.400 0.093 0.000 0.859 171 E CB -0.772 28.970 29.700 0.070 0.000 0.780 171 E HN 0.105 8.501 8.360 0.059 0.000 0.523 172 G N -0.264 108.716 108.800 0.300 0.000 2.446 172 G HA2 -0.243 4.062 3.960 0.575 0.000 0.217 172 G HA3 -0.243 4.147 3.960 0.619 -0.058 0.217 172 G C 0.186 175.282 174.900 0.327 0.000 1.168 172 G CA 0.934 46.321 45.100 0.478 0.000 0.771 172 G HN -0.347 7.893 8.290 0.270 0.212 0.551 173 V N 2.336 122.230 119.914 -0.033 0.000 2.458 173 V HA -0.317 3.765 4.120 -0.063 0.000 0.287 173 V C -0.331 175.794 176.094 0.052 0.000 1.009 173 V CA 1.332 63.542 62.300 -0.149 0.000 1.091 173 V CB -0.026 31.576 31.823 -0.368 0.000 0.960 173 V HN -0.684 7.496 8.190 -0.016 0.000 0.476 174 R N 6.344 126.930 120.500 0.144 0.000 2.389 174 R HA -0.103 4.289 4.340 0.086 0.000 0.295 174 R C 0.218 176.550 176.300 0.053 0.000 1.075 174 R CA -0.342 55.818 56.100 0.100 0.000 1.005 174 R CB 0.473 30.844 30.300 0.118 0.000 0.987 174 R HN 0.133 8.548 8.270 0.241 0.000 0.452 175 L N 4.165 125.404 121.223 0.026 0.000 2.291 175 L HA -0.228 4.109 4.340 -0.005 0.000 0.214 175 L C 0.272 177.153 176.870 0.018 0.000 1.120 175 L CA 2.037 56.881 54.840 0.007 0.000 0.799 175 L CB 0.011 42.067 42.059 -0.004 0.000 0.925 175 L HN 0.533 8.780 8.230 0.029 0.000 0.446 176 D N -2.169 118.249 120.400 0.031 0.000 2.178 176 D HA -0.162 4.492 4.640 0.023 0.000 0.201 176 D C -0.164 176.158 176.300 0.038 0.000 0.980 176 D CA 1.218 55.237 54.000 0.032 0.000 0.842 176 D CB 0.036 40.858 40.800 0.038 0.000 0.948 176 D HN -0.229 8.118 8.370 0.039 0.047 0.472 177 R N -3.006 117.526 120.500 0.053 0.000 3.152 177 R HA -0.281 4.110 4.340 0.086 0.000 0.252 177 R C -1.701 174.631 176.300 0.053 0.000 0.930 177 R CA 0.361 56.497 56.100 0.060 0.000 0.642 177 R CB -2.453 27.872 30.300 0.042 0.000 1.205 177 R HN -0.114 8.061 8.270 0.063 0.133 0.452 178 V N -5.089 114.860 119.914 0.058 0.000 2.378 178 V HA 0.346 4.489 4.120 0.038 0.000 0.288 178 V C -0.310 175.812 176.094 0.047 0.000 1.016 178 V CA -1.505 60.822 62.300 0.045 0.000 0.840 178 V CB 1.344 33.190 31.823 0.038 0.000 0.994 178 V HN -0.436 7.799 8.190 0.075 0.000 0.431 179 R N 7.449 127.971 120.500 0.038 0.000 2.734 179 R HA -0.168 4.196 4.340 0.039 0.000 0.266 179 R C 0.741 177.057 176.300 0.025 0.000 1.044 179 R CA 1.166 57.285 56.100 0.033 0.000 1.128 179 R CB 0.163 30.480 30.300 0.027 0.000 1.010 179 R HN 0.580 8.869 8.270 0.033 0.000 0.461 180 G N 0.147 108.959 108.800 0.019 0.000 2.175 180 G HA2 -0.267 3.696 3.960 0.005 0.000 0.265 180 G HA3 -0.267 3.699 3.960 0.009 0.000 0.265 180 G C 0.213 175.117 174.900 0.006 0.000 0.979 180 G CA -0.034 45.071 45.100 0.009 0.000 0.663 180 G HN 0.299 8.601 8.290 0.020 0.000 0.533 181 G N 1.475 110.285 108.800 0.017 0.000 2.865 181 G HA2 0.060 4.029 3.960 0.014 0.000 0.292 181 G HA3 0.060 4.041 3.960 0.034 0.000 0.292 181 G C -0.581 174.325 174.900 0.010 0.000 0.800 181 G CA -0.666 44.446 45.100 0.020 0.000 1.838 181 G HN -0.525 7.715 8.290 0.026 0.066 0.535 182 R N 2.074 122.568 120.500 -0.010 0.000 2.583 182 R HA -0.240 4.073 4.340 -0.044 0.000 0.274 182 R C 0.052 176.329 176.300 -0.037 0.000 0.998 182 R CA 0.843 56.922 56.100 -0.034 0.000 1.081 182 R CB 0.380 30.653 30.300 -0.044 0.000 0.940 182 R HN -0.623 7.605 8.270 -0.010 0.036 0.413 183 Q N 2.582 122.335 119.800 -0.078 0.000 2.333 183 Q HA 0.119 4.416 4.340 -0.071 0.000 0.365 183 Q C -1.922 173.872 176.000 -0.343 0.000 0.882 183 Q CA -0.614 55.110 55.803 -0.133 0.000 1.124 183 Q CB 0.445 29.157 28.738 -0.043 0.000 1.345 183 Q HN 0.205 8.420 8.270 -0.093 0.000 0.409 184 K N 0.411 120.695 120.400 -0.193 0.000 2.363 184 K HA -0.082 4.134 4.320 -0.174 0.000 0.289 184 K C -0.878 175.649 176.600 -0.122 0.000 1.063 184 K CA 0.240 56.438 56.287 -0.150 0.000 0.967 184 K CB -0.003 32.460 32.500 -0.062 0.000 0.987 184 K HN -0.156 8.027 8.250 -0.113 0.000 0.473 185 Y N 3.833 124.201 120.300 0.114 0.000 2.632 185 Y HA -0.210 4.387 4.550 0.079 0.000 0.329 185 Y C 0.057 175.994 175.900 0.062 0.000 1.174 185 Y CA 0.968 59.117 58.100 0.082 0.000 1.469 185 Y CB -0.284 38.220 38.460 0.074 0.000 1.242 185 Y HN 0.285 8.296 8.280 -0.449 0.000 0.540 186 K N 0.000 120.517 120.400 0.194 0.000 2.780 186 K HA 0.000 4.391 4.320 0.118 0.000 0.191 186 K CA 0.000 56.359 56.287 0.120 0.000 0.838 186 K CB 0.000 32.544 32.500 0.074 0.000 1.064 186 K HN 0.000 8.383 8.250 0.222 0.000 0.543