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 1mse_1_C DATA FIRST_RESID 89 DATA SEQUENCE MLIKGPWTKE EDQRVIKLVQ KYGPKRWSVI AKHLKGRIGK QCRERWHNHL DATA SEQUENCE NPEVKKTSWT EEEDRIIYQA HKRLGNRWAE IAKLLPGRTD NAIKNHWNST DATA SEQUENCE MRRKV 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 89 M HA 0.000 4.493 4.480 0.021 0.000 0.227 89 M C 0.000 176.299 176.300 -0.001 0.000 1.140 89 M CA 0.000 55.307 55.300 0.011 0.000 0.988 89 M CB 0.000 32.606 32.600 0.010 0.000 1.302 90 L N -2.561 118.660 121.223 -0.003 0.000 3.333 90 L HA -0.303 4.032 4.340 -0.009 0.000 0.334 90 L C 0.041 176.898 176.870 -0.021 0.000 1.110 90 L CA 0.991 55.823 54.840 -0.013 0.000 1.246 90 L CB -0.538 41.510 42.059 -0.019 0.000 1.205 90 L HN 0.018 8.248 8.230 0.001 0.000 0.505 91 I N -2.258 118.292 120.570 -0.033 0.000 3.775 91 I HA -0.407 3.738 4.170 -0.042 0.000 0.126 91 I C -1.130 174.967 176.117 -0.032 0.000 1.037 91 I CA 0.842 62.112 61.300 -0.050 0.000 2.738 91 I CB -0.534 37.409 38.000 -0.095 0.000 1.374 91 I HN -0.072 8.120 8.210 -0.030 0.000 0.342 92 K N 2.468 122.863 120.400 -0.008 0.000 2.442 92 K HA -0.079 4.256 4.320 0.025 0.000 0.198 92 K C 0.386 177.000 176.600 0.023 0.000 1.042 92 K CA 0.724 57.020 56.287 0.014 0.000 0.958 92 K CB 0.045 32.553 32.500 0.014 0.000 0.766 92 K HN 0.010 8.255 8.250 -0.009 0.000 0.474 93 G N 1.018 109.822 108.800 0.006 0.000 2.664 93 G HA2 0.134 4.109 3.960 0.025 0.000 0.242 93 G HA3 0.134 4.095 3.960 0.002 0.000 0.242 93 G C -1.991 172.935 174.900 0.043 0.000 1.225 93 G CA -1.031 44.078 45.100 0.016 0.000 0.849 93 G HN -0.483 7.739 8.290 -0.011 0.061 0.581 94 P HA -0.144 4.380 4.420 0.173 0.000 0.270 94 P C -1.162 176.234 177.300 0.160 0.000 1.227 94 P CA -0.695 62.485 63.100 0.133 0.000 0.788 94 P CB 0.962 32.727 31.700 0.108 0.000 0.926 95 W N -0.011 121.304 121.300 0.025 0.000 2.659 95 W HA -0.035 4.842 4.660 0.032 -0.198 0.342 95 W C 0.881 177.423 176.519 0.038 0.000 1.287 95 W CA 0.193 57.559 57.345 0.034 0.000 1.460 95 W CB -0.540 28.946 29.460 0.044 0.000 1.503 95 W HN 0.148 8.594 8.180 0.443 0.000 0.483 96 T N 6.019 120.611 114.554 0.063 0.000 2.734 96 T HA -0.163 4.229 4.350 0.071 0.000 0.314 96 T C 1.101 175.862 174.700 0.101 0.000 1.057 96 T CA -0.471 61.661 62.100 0.053 0.000 1.047 96 T CB 2.233 71.088 68.868 -0.022 0.000 0.991 96 T HN -0.248 8.113 8.240 -0.092 -0.176 0.540 97 K N 2.638 123.087 120.400 0.080 0.000 2.209 97 K HA -0.260 4.135 4.320 0.124 0.000 0.204 97 K C 0.661 177.309 176.600 0.080 0.000 1.048 97 K CA 2.561 58.903 56.287 0.091 0.000 0.940 97 K CB -0.014 32.524 32.500 0.063 0.000 0.729 97 K HN 0.470 8.755 8.250 0.058 0.000 0.451 98 E N -2.486 117.736 120.200 0.037 0.000 2.304 98 E HA -0.046 4.324 4.350 0.034 0.000 0.212 98 E C -0.199 176.389 176.600 -0.020 0.000 1.185 98 E CA -0.242 56.166 56.400 0.014 0.000 1.326 98 E CB -1.362 28.333 29.700 -0.009 0.000 1.283 98 E HN -0.612 7.733 8.360 0.021 0.028 0.440 99 E N -2.578 117.635 120.200 0.022 0.000 3.297 99 E HA 0.148 4.443 4.350 -0.091 0.000 0.232 99 E C 0.564 177.368 176.600 0.340 0.000 1.143 99 E CA 0.925 57.299 56.400 -0.045 0.000 1.741 99 E CB 1.688 31.089 29.700 -0.499 0.000 1.925 99 E HN -0.733 7.563 8.360 0.099 0.123 0.924 100 D N 1.276 121.966 120.400 0.483 0.000 2.104 100 D HA -0.262 4.794 4.640 0.695 0.000 0.194 100 D C 1.131 177.650 176.300 0.364 0.000 0.994 100 D CA 3.704 58.015 54.000 0.519 0.000 0.830 100 D CB 0.106 41.132 40.800 0.377 0.000 0.959 100 D HN 0.014 8.605 8.370 0.369 0.000 0.452 101 Q N -2.788 117.156 119.800 0.241 0.000 2.228 101 Q HA 0.024 4.493 4.340 0.215 0.000 0.211 101 Q C 0.362 176.453 176.000 0.152 0.000 0.890 101 Q CA 0.221 56.135 55.803 0.185 0.000 0.953 101 Q CB -0.216 28.597 28.738 0.126 0.000 1.053 101 Q HN -0.584 7.809 8.270 0.206 0.000 0.471 102 R N -1.848 118.756 120.500 0.173 0.000 2.302 102 R HA 0.141 4.530 4.340 0.080 0.000 0.187 102 R C 1.860 178.238 176.300 0.129 0.000 0.904 102 R CA 0.452 56.622 56.100 0.116 0.000 1.105 102 R CB 0.951 31.300 30.300 0.081 0.000 1.239 102 R HN -0.361 7.840 8.270 0.240 0.213 0.620 103 V N 2.835 122.880 119.914 0.218 0.000 2.594 103 V HA -0.293 3.917 4.120 0.150 0.000 0.253 103 V C 0.858 176.969 176.094 0.030 0.000 1.069 103 V CA 3.206 65.620 62.300 0.190 0.000 1.082 103 V CB -0.372 31.702 31.823 0.419 0.000 0.680 103 V HN 0.425 8.682 8.190 0.296 0.111 0.469 104 I N -0.929 119.760 120.570 0.199 0.000 2.248 104 I HA -0.505 3.981 4.170 0.527 0.000 0.248 104 I C 1.107 177.302 176.117 0.130 0.000 1.107 104 I CA 3.613 65.094 61.300 0.301 0.000 1.373 104 I CB -0.327 37.877 38.000 0.339 0.000 1.055 104 I HN -0.712 7.709 8.210 0.271 -0.049 0.418 105 K N -1.354 119.076 120.400 0.049 0.000 2.186 105 K HA -0.184 4.140 4.320 0.007 0.000 0.202 105 K C 1.981 178.509 176.600 -0.120 0.000 1.052 105 K CA 1.680 57.955 56.287 -0.019 0.000 0.965 105 K CB -0.328 32.157 32.500 -0.024 0.000 0.746 105 K HN -0.653 7.519 8.250 0.064 0.117 0.457 106 L N -1.122 120.024 121.223 -0.127 0.000 2.141 106 L HA -0.291 3.836 4.340 -0.355 0.000 0.209 106 L C 1.975 178.704 176.870 -0.235 0.000 1.094 106 L CA 2.978 57.706 54.840 -0.188 0.000 0.763 106 L CB -0.278 41.801 42.059 0.033 0.000 0.908 106 L HN -0.711 7.384 8.230 -0.061 0.099 0.437 107 V N -0.834 118.901 119.914 -0.297 0.000 2.488 107 V HA -0.411 3.494 4.120 -0.358 0.000 0.246 107 V C 1.766 177.771 176.094 -0.148 0.000 1.046 107 V CA 3.766 65.856 62.300 -0.350 0.000 1.053 107 V CB -0.338 31.058 31.823 -0.712 0.000 0.679 107 V HN -0.260 7.723 8.190 -0.321 0.015 0.458 108 Q N -1.781 117.970 119.800 -0.082 0.000 2.291 108 Q HA -0.290 4.062 4.340 0.019 0.000 0.205 108 Q C 1.395 177.326 176.000 -0.114 0.000 0.970 108 Q CA 2.821 58.603 55.803 -0.034 0.000 0.876 108 Q CB -0.319 28.422 28.738 0.005 0.000 0.935 108 Q HN -0.537 7.685 8.270 -0.079 0.000 0.455 109 K N -0.969 119.284 120.400 -0.245 0.000 2.121 109 K HA -0.113 4.056 4.320 -0.252 0.000 0.203 109 K C 1.744 178.145 176.600 -0.331 0.000 1.041 109 K CA 2.004 58.063 56.287 -0.380 0.000 0.969 109 K CB 0.665 32.754 32.500 -0.685 0.000 0.799 109 K HN -0.441 7.471 8.250 -0.279 0.171 0.456 110 Y N -3.788 116.447 120.300 -0.109 0.000 2.239 110 Y HA 0.009 4.505 4.550 -0.091 0.000 0.293 110 Y C 0.061 175.867 175.900 -0.155 0.000 1.126 110 Y CA 0.961 58.985 58.100 -0.127 0.000 1.128 110 Y CB 1.807 40.174 38.460 -0.156 0.000 1.066 110 Y HN -0.028 7.913 8.280 -0.387 0.107 0.516 111 G N -4.981 103.784 108.800 -0.059 0.000 2.362 111 G HA2 -0.117 3.897 3.960 -0.072 0.000 0.656 111 G HA3 -0.117 3.799 3.960 -0.074 0.000 0.656 111 G C -2.728 171.968 174.900 -0.340 0.000 1.376 111 G CA -0.865 44.162 45.100 -0.123 0.000 0.971 111 G HN -0.876 7.359 8.290 -0.092 0.000 0.636 112 P HA 0.042 3.831 4.420 -1.051 0.000 0.226 112 P C -1.978 175.107 177.300 -0.358 0.000 1.783 112 P CA -0.381 62.498 63.100 -0.369 0.000 0.980 112 P CB -1.385 30.511 31.700 0.325 0.000 1.967 113 K N -1.222 118.804 120.400 -0.624 0.000 3.506 113 K HA 0.114 4.252 4.320 -0.303 0.000 0.154 113 K C -1.457 174.921 176.600 -0.369 0.000 0.966 113 K CA 0.564 56.634 56.287 -0.361 0.000 0.896 113 K CB 0.563 33.000 32.500 -0.105 0.000 0.679 113 K HN 0.393 8.104 8.250 -0.775 0.074 0.422 114 R N -2.179 117.957 120.500 -0.606 0.000 2.521 114 R HA 0.302 4.491 4.340 -0.253 0.000 0.436 114 R C -0.241 175.855 176.300 -0.339 0.000 0.917 114 R CA -0.315 55.552 56.100 -0.388 0.000 1.080 114 R CB -0.266 29.821 30.300 -0.355 0.000 1.530 114 R HN -0.045 7.542 8.270 -1.137 0.000 0.596 115 W N 0.666 121.922 121.300 -0.073 0.000 2.387 115 W HA -0.270 4.349 4.660 -0.070 0.000 0.272 115 W C 0.811 177.283 176.519 -0.079 0.000 1.224 115 W CA 2.379 59.683 57.345 -0.068 0.000 1.210 115 W CB -0.624 28.807 29.460 -0.048 0.000 1.125 115 W HN 0.253 8.135 8.180 -0.496 0.000 0.572 116 S N -1.201 114.538 115.700 0.066 0.000 2.383 116 S HA -0.216 4.270 4.470 0.026 0.000 0.227 116 S C 1.274 175.804 174.600 -0.116 0.000 1.026 116 S CA 3.191 61.384 58.200 -0.012 0.000 0.981 116 S CB -0.986 62.191 63.200 -0.037 0.000 0.818 116 S HN 0.039 8.313 8.310 0.020 0.049 0.472 117 V N 2.350 122.135 119.914 -0.214 0.000 2.446 117 V HA -0.286 3.600 4.120 -0.390 0.000 0.244 117 V C 1.645 177.508 176.094 -0.384 0.000 1.039 117 V CA 3.312 65.381 62.300 -0.386 0.000 1.045 117 V CB -0.162 31.314 31.823 -0.579 0.000 0.681 117 V HN -0.167 7.782 8.190 -0.211 0.115 0.459 118 I N 0.133 120.637 120.570 -0.110 0.000 2.118 118 I HA -0.504 3.866 4.170 0.332 0.000 0.241 118 I C 2.074 178.238 176.117 0.079 0.000 1.070 118 I CA 2.970 64.354 61.300 0.140 0.000 1.327 118 I CB -1.421 36.754 38.000 0.291 0.000 1.034 118 I HN 0.078 8.218 8.210 -0.116 0.000 0.405 119 A N -1.468 121.388 122.820 0.060 0.000 2.019 119 A HA -0.267 4.227 4.320 0.088 -0.121 0.219 119 A C 1.948 179.487 177.584 -0.076 0.000 1.164 119 A CA 2.795 54.853 52.037 0.035 0.000 0.644 119 A CB -0.451 18.581 19.000 0.053 0.000 0.805 119 A HN -0.126 8.081 8.150 0.096 0.000 0.449 120 K N -3.562 116.694 120.400 -0.239 0.000 2.209 120 K HA -0.343 3.870 4.320 -0.177 0.000 0.204 120 K C 1.620 178.044 176.600 -0.293 0.000 1.048 120 K CA 3.122 59.215 56.287 -0.322 0.000 0.940 120 K CB -0.300 31.908 32.500 -0.487 0.000 0.729 120 K HN -0.506 7.423 8.250 -0.278 0.154 0.451 121 H N -1.413 117.674 119.070 0.028 0.000 2.418 121 H HA 0.020 4.591 4.556 0.024 0.000 0.300 121 H C 2.832 178.169 175.328 0.015 0.000 1.041 121 H CA 2.328 58.396 56.048 0.033 0.000 1.364 121 H CB 0.634 30.437 29.762 0.067 0.000 1.439 121 H HN -0.343 7.560 8.280 -0.391 0.142 0.540 122 L N -2.221 119.069 121.223 0.112 0.000 2.465 122 L HA -0.260 4.085 4.340 0.009 0.000 0.224 122 L C 0.438 177.298 176.870 -0.016 0.000 1.145 122 L CA 1.781 56.635 54.840 0.023 0.000 0.834 122 L CB -0.664 41.396 42.059 0.001 0.000 0.944 122 L HN -0.238 8.066 8.230 0.122 0.000 0.451 123 K N -3.852 116.545 120.400 -0.006 0.000 10.883 123 K HA -0.406 3.926 4.320 -0.022 -0.024 0.526 123 K C 1.359 177.948 176.600 -0.019 0.000 0.382 123 K CA 2.781 59.057 56.287 -0.017 0.000 1.943 123 K CB -2.704 29.786 32.500 -0.016 0.000 0.766 123 K HN 0.303 8.494 8.250 -0.001 0.059 1.214 124 G N -2.666 106.114 108.800 -0.032 0.000 2.396 124 G HA2 -0.127 3.804 3.960 -0.017 0.000 0.214 124 G HA3 -0.127 3.843 3.960 -0.043 -0.035 0.214 124 G C -0.219 174.674 174.900 -0.012 0.000 1.166 124 G CA 0.174 45.257 45.100 -0.028 0.000 0.793 124 G HN 0.172 8.391 8.290 -0.047 0.042 0.533 125 R N 2.742 123.226 120.500 -0.026 0.000 2.435 125 R HA -0.148 4.236 4.340 0.073 0.000 0.325 125 R C -0.201 176.160 176.300 0.102 0.000 1.149 125 R CA -0.836 55.293 56.100 0.049 0.000 0.995 125 R CB -2.278 28.026 30.300 0.008 0.000 1.008 125 R HN -0.646 7.582 8.270 -0.070 0.000 0.470 126 I N 0.111 120.733 120.570 0.087 0.000 3.060 126 I HA -0.027 4.177 4.170 0.056 0.000 0.285 126 I C 1.241 177.406 176.117 0.081 0.000 1.190 126 I CA 0.089 61.429 61.300 0.068 0.000 1.363 126 I CB 0.934 38.960 38.000 0.043 0.000 1.396 126 I HN -0.557 7.839 8.210 0.080 -0.138 0.607 127 G N 1.125 109.973 108.800 0.079 0.000 2.469 127 G HA2 -0.350 3.793 3.960 0.197 0.000 0.220 127 G HA3 -0.350 3.709 3.960 0.165 0.000 0.220 127 G C 1.280 176.102 174.900 -0.131 0.000 1.136 127 G CA 2.267 47.424 45.100 0.096 0.000 0.759 127 G HN 0.481 8.815 8.290 0.073 0.000 0.562 128 K N 0.810 121.158 120.400 -0.086 0.000 1.991 128 K HA -0.411 3.793 4.320 -0.194 0.000 0.212 128 K C 2.125 178.605 176.600 -0.200 0.000 1.049 128 K CA 3.632 59.834 56.287 -0.142 0.000 0.932 128 K CB -0.328 32.140 32.500 -0.052 0.000 0.717 128 K HN 0.109 8.336 8.250 -0.016 0.014 0.441 129 Q N -1.044 118.716 119.800 -0.066 0.000 2.096 129 Q HA -0.331 3.970 4.340 -0.064 0.000 0.204 129 Q C 2.672 178.560 176.000 -0.186 0.000 0.982 129 Q CA 3.002 58.800 55.803 -0.007 0.000 0.850 129 Q CB -0.392 28.506 28.738 0.267 0.000 0.901 129 Q HN -0.222 8.048 8.270 0.001 0.000 0.422 130 C N -1.388 117.845 119.300 -0.112 0.000 2.398 130 C HA -0.378 3.952 4.460 -0.216 0.000 0.276 130 C C 2.091 176.506 174.990 -0.959 0.000 1.222 130 C CA 4.553 63.384 59.018 -0.311 0.000 1.746 130 C CB -1.217 26.526 27.740 0.006 0.000 2.039 130 C HN 0.016 8.253 8.230 0.012 0.000 0.470 131 R N 0.006 119.687 120.500 -1.365 0.000 2.075 131 R HA -0.381 2.784 4.340 -1.959 0.000 0.232 131 R C 2.167 178.087 176.300 -0.634 0.000 1.126 131 R CA 3.638 58.871 56.100 -1.446 0.000 0.963 131 R CB -0.121 29.390 30.300 -1.314 0.000 0.858 131 R HN 0.042 7.631 8.270 -1.135 0.000 0.435 132 E N -1.331 118.593 120.200 -0.460 0.000 2.038 132 E HA -0.330 3.909 4.350 -0.185 0.000 0.195 132 E C 1.800 178.212 176.600 -0.313 0.000 1.000 132 E CA 2.487 58.717 56.400 -0.284 0.000 0.803 132 E CB -0.574 28.994 29.700 -0.221 0.000 0.750 132 E HN -0.029 7.982 8.360 -0.472 0.066 0.448 133 R N -1.860 118.319 120.500 -0.534 0.000 2.080 133 R HA -0.191 3.884 4.340 -0.442 0.000 0.236 133 R C 1.807 177.939 176.300 -0.281 0.000 1.137 133 R CA 1.383 57.127 56.100 -0.594 0.000 0.943 133 R CB 0.030 29.484 30.300 -1.411 0.000 0.846 133 R HN -0.306 7.560 8.270 -0.673 0.000 0.431 134 W N -1.298 119.710 121.300 -0.486 0.000 2.309 134 W HA -0.356 4.230 4.660 -0.123 0.000 0.326 134 W C 0.502 176.996 176.519 -0.041 0.000 1.222 134 W CA 1.584 58.794 57.345 -0.225 0.000 1.237 134 W CB 0.194 29.518 29.460 -0.226 0.000 1.180 134 W HN -0.030 7.953 8.180 -0.328 0.000 0.456 135 H N -1.414 117.657 119.070 0.002 0.000 3.362 135 H HA -0.110 4.360 4.556 -0.143 0.000 0.248 135 H C -0.986 174.270 175.328 -0.121 0.000 1.276 135 H CA 1.595 57.600 56.048 -0.072 0.000 1.520 135 H CB -1.765 28.015 29.762 0.030 0.000 1.624 135 H HN 0.056 8.201 8.280 -0.062 0.097 0.502 136 N N 1.281 119.948 118.700 -0.055 0.000 2.565 136 N HA -0.030 4.671 4.740 -0.065 0.000 0.328 136 N C -1.688 173.745 175.510 -0.128 0.000 0.599 136 N CA 1.437 54.444 53.050 -0.072 0.000 1.240 136 N CB 1.563 40.024 38.487 -0.042 0.000 1.951 136 N HN -0.222 8.087 8.380 -0.119 0.000 1.657 137 H N -1.769 117.231 119.070 -0.118 0.000 3.722 137 H HA 0.162 4.624 4.556 -0.157 0.000 0.277 137 H C -0.848 174.373 175.328 -0.178 0.000 1.129 137 H CA -0.037 55.931 56.048 -0.134 0.000 1.087 137 H CB 1.606 31.328 29.762 -0.067 0.000 3.199 137 H HN -0.339 7.909 8.280 -0.054 0.000 0.779 138 L N 0.948 122.084 121.223 -0.146 0.000 2.102 138 L HA -0.037 4.264 4.340 -0.065 0.000 0.202 138 L C -0.846 175.775 176.870 -0.416 0.000 1.076 138 L CA 2.090 56.815 54.840 -0.191 0.000 0.761 138 L CB 0.952 42.938 42.059 -0.123 0.000 0.921 138 L HN -0.796 7.311 8.230 -0.205 0.000 0.444 139 N N -0.420 117.737 118.700 -0.904 0.000 2.034 139 N HA -0.169 3.445 4.740 -1.876 0.000 0.293 139 N C -1.482 173.806 175.510 -0.370 0.000 1.336 139 N CA 1.099 53.521 53.050 -1.047 0.000 0.819 139 N CB 0.356 38.372 38.487 -0.784 0.000 1.071 139 N HN -0.886 6.933 8.380 -0.935 0.000 0.495 140 P HA -0.102 4.294 4.420 -0.041 0.000 0.221 140 P C 0.848 178.134 177.300 -0.024 0.000 1.150 140 P CA 1.801 64.882 63.100 -0.031 0.000 0.800 140 P CB 0.383 32.122 31.700 0.064 0.000 0.787 141 E N -1.475 118.718 120.200 -0.013 0.000 2.118 141 E HA -0.247 4.119 4.350 0.028 0.000 0.195 141 E C 0.250 176.828 176.600 -0.038 0.000 0.992 141 E CA 2.390 58.795 56.400 0.008 0.000 0.804 141 E CB -0.932 28.807 29.700 0.064 0.000 0.741 141 E HN 0.650 8.989 8.360 -0.004 0.018 0.458 142 V N 0.499 120.359 119.914 -0.090 0.000 2.218 142 V HA 0.009 4.084 4.120 -0.076 0.000 0.261 142 V C -1.590 174.479 176.094 -0.043 0.000 1.142 142 V CA -1.451 60.798 62.300 -0.086 0.000 0.965 142 V CB -1.265 30.473 31.823 -0.141 0.000 1.190 142 V HN -0.967 7.007 8.190 -0.148 0.127 0.478 143 K N 5.458 125.834 120.400 -0.041 0.000 2.504 143 K HA -0.267 4.028 4.320 -0.042 0.000 0.278 143 K C -0.078 176.497 176.600 -0.041 0.000 1.025 143 K CA 0.786 57.048 56.287 -0.041 0.000 1.093 143 K CB -0.066 32.408 32.500 -0.044 0.000 0.873 143 K HN -0.726 7.498 8.250 -0.044 0.000 0.483 144 K N 4.437 124.785 120.400 -0.087 0.000 2.437 144 K HA -0.296 3.793 4.320 -0.384 0.000 0.277 144 K C -0.206 176.257 176.600 -0.228 0.000 1.073 144 K CA 1.434 57.572 56.287 -0.247 0.000 1.105 144 K CB -0.394 31.955 32.500 -0.252 0.000 0.881 144 K HN 0.050 8.253 8.250 -0.078 0.000 0.475 145 T N 5.328 119.725 114.554 -0.261 0.000 3.097 145 T HA 0.145 4.397 4.350 -0.164 0.000 0.332 145 T C -1.236 173.354 174.700 -0.183 0.000 1.269 145 T CA -0.918 61.077 62.100 -0.176 0.000 1.076 145 T CB 1.019 69.809 68.868 -0.130 0.000 1.209 145 T HN -0.060 7.978 8.240 -0.336 0.000 0.474 146 S N 7.440 123.063 115.700 -0.129 0.000 2.617 146 S HA 0.155 4.639 4.470 0.022 0.000 0.269 146 S C -0.160 174.389 174.600 -0.086 0.000 1.292 146 S CA -0.086 58.091 58.200 -0.038 0.000 1.010 146 S CB 0.591 63.813 63.200 0.037 0.000 0.944 146 S HN 0.205 8.451 8.310 -0.107 0.000 0.536 147 W N 1.801 123.061 121.300 -0.066 0.000 2.137 147 W HA 0.005 4.812 4.660 -0.119 -0.218 0.344 147 W C 0.368 176.863 176.519 -0.040 0.000 1.286 147 W CA 1.046 58.311 57.345 -0.135 0.000 1.240 147 W CB 0.653 29.841 29.460 -0.453 0.000 1.141 147 W HN 0.036 8.455 8.180 0.399 0.000 0.579 148 T N -0.717 113.951 114.554 0.191 0.000 2.645 148 T HA 0.015 4.444 4.350 0.131 0.000 0.300 148 T C 0.147 174.926 174.700 0.132 0.000 1.210 148 T CA -1.610 60.566 62.100 0.126 0.000 1.034 148 T CB 1.392 70.295 68.868 0.058 0.000 1.537 148 T HN -0.371 7.994 8.240 0.209 0.000 0.492 149 E N 0.626 120.877 120.200 0.086 0.000 2.097 149 E HA -0.320 4.077 4.350 0.077 0.000 0.196 149 E C 1.374 178.028 176.600 0.090 0.000 1.000 149 E CA 4.181 60.626 56.400 0.074 0.000 0.804 149 E CB -0.094 29.632 29.700 0.042 0.000 0.740 149 E HN 0.418 8.816 8.360 0.065 0.000 0.454 150 E N -4.500 115.745 120.200 0.075 0.000 2.478 150 E HA -0.160 4.234 4.350 0.073 0.000 0.198 150 E C 1.106 177.768 176.600 0.104 0.000 1.046 150 E CA 1.467 57.910 56.400 0.072 0.000 0.870 150 E CB -0.217 29.505 29.700 0.037 0.000 0.818 150 E HN 0.344 8.733 8.360 0.059 0.006 0.527 151 E N -2.469 117.827 120.200 0.160 0.000 2.421 151 E HA 0.099 4.580 4.350 0.219 0.000 0.209 151 E C 1.000 177.856 176.600 0.427 0.000 0.871 151 E CA 0.508 57.072 56.400 0.274 0.000 1.064 151 E CB 1.038 30.863 29.700 0.210 0.000 1.075 151 E HN -0.275 7.981 8.360 0.160 0.201 0.513 152 D N 1.121 121.721 120.400 0.334 0.000 2.178 152 D HA -0.237 4.628 4.640 0.376 0.000 0.201 152 D C 1.488 177.975 176.300 0.311 0.000 0.980 152 D CA 3.316 57.506 54.000 0.317 0.000 0.842 152 D CB 0.399 41.328 40.800 0.217 0.000 0.948 152 D HN 0.415 8.838 8.370 0.262 0.104 0.472 153 R N -2.057 118.595 120.500 0.253 0.000 2.189 153 R HA -0.206 4.329 4.340 0.326 0.000 0.223 153 R C 2.345 178.815 176.300 0.283 0.000 1.092 153 R CA 2.620 58.880 56.100 0.268 0.000 0.989 153 R CB -0.575 29.835 30.300 0.183 0.000 0.876 153 R HN -0.605 7.772 8.270 0.213 0.022 0.457 154 I N -0.024 120.710 120.570 0.275 0.000 2.193 154 I HA -0.314 3.966 4.170 0.182 0.000 0.240 154 I C 1.729 177.980 176.117 0.223 0.000 1.084 154 I CA 1.910 63.354 61.300 0.241 0.000 1.365 154 I CB -0.771 37.405 38.000 0.293 0.000 1.064 154 I HN -0.308 7.905 8.210 0.302 0.178 0.410 155 I N -0.734 119.999 120.570 0.273 0.000 2.315 155 I HA -0.458 3.779 4.170 0.112 0.000 0.248 155 I C 1.938 178.159 176.117 0.174 0.000 1.117 155 I CA 3.893 65.313 61.300 0.199 0.000 1.404 155 I CB -0.790 37.392 38.000 0.304 0.000 1.071 155 I HN -0.774 7.635 8.210 0.332 0.000 0.419 156 Y N 0.635 121.067 120.300 0.220 0.000 2.193 156 Y HA -0.584 4.164 4.550 0.331 0.000 0.285 156 Y C 1.203 177.169 175.900 0.110 0.000 1.166 156 Y CA 4.308 62.540 58.100 0.219 0.000 1.181 156 Y CB -0.176 38.405 38.460 0.203 0.000 0.976 156 Y HN 0.139 8.712 8.280 0.488 0.000 0.520 157 Q N -2.424 117.358 119.800 -0.030 0.000 2.134 157 Q HA -0.259 3.888 4.340 -0.322 0.000 0.195 157 Q C 2.798 178.718 176.000 -0.133 0.000 0.958 157 Q CA 2.192 57.908 55.803 -0.145 0.000 0.840 157 Q CB 0.308 29.042 28.738 -0.007 0.000 0.918 157 Q HN -0.565 7.792 8.270 0.163 0.010 0.467 158 A N 1.316 124.094 122.820 -0.069 0.000 1.908 158 A HA -0.339 3.916 4.320 -0.108 0.000 0.218 158 A C 1.248 178.696 177.584 -0.226 0.000 1.181 158 A CA 3.283 55.255 52.037 -0.109 0.000 0.627 158 A CB -1.017 17.959 19.000 -0.040 0.000 0.818 158 A HN 0.590 8.743 8.150 0.005 0.000 0.445 159 H N -2.028 116.805 119.070 -0.396 0.000 2.521 159 H HA -0.173 4.047 4.556 -0.674 -0.068 0.286 159 H C 2.161 177.232 175.328 -0.429 0.000 1.034 159 H CA 3.060 58.750 56.048 -0.597 0.000 1.278 159 H CB 0.127 29.273 29.762 -1.026 0.000 1.386 159 H HN 0.287 8.359 8.280 -0.151 0.118 0.567 160 K N -2.154 118.078 120.400 -0.280 0.000 2.366 160 K HA -0.145 4.049 4.320 -0.209 0.000 0.198 160 K C 1.412 177.865 176.600 -0.245 0.000 1.044 160 K CA 1.764 57.903 56.287 -0.248 0.000 0.973 160 K CB 0.255 32.596 32.500 -0.265 0.000 0.767 160 K HN -0.314 7.601 8.250 -0.242 0.189 0.475 161 R N -2.634 117.712 120.500 -0.257 0.000 2.194 161 R HA 0.059 4.287 4.340 -0.187 0.000 0.194 161 R C 1.806 177.948 176.300 -0.264 0.000 0.985 161 R CA 0.901 56.872 56.100 -0.215 0.000 1.104 161 R CB 1.364 31.567 30.300 -0.161 0.000 1.092 161 R HN -0.456 7.492 8.270 -0.273 0.159 0.555 162 L N -4.148 116.873 121.223 -0.337 0.000 2.189 162 L HA 0.005 4.160 4.340 -0.309 0.000 0.199 162 L C 0.380 176.906 176.870 -0.573 0.000 1.074 162 L CA 1.056 55.662 54.840 -0.391 0.000 0.783 162 L CB 1.122 42.963 42.059 -0.364 0.000 0.955 162 L HN 0.134 8.053 8.230 -0.340 0.106 0.460 163 G N -2.507 105.792 108.800 -0.835 0.000 3.594 163 G HA2 -0.438 2.444 3.960 -2.043 0.000 0.285 163 G HA3 -0.438 2.985 3.960 -0.894 0.000 0.285 163 G C -0.229 173.865 174.900 -1.343 0.000 1.551 163 G CA 1.334 45.695 45.100 -1.233 0.000 1.061 163 G HN -0.495 7.263 8.290 -0.772 0.069 0.624 164 N N 3.452 121.549 118.700 -1.005 0.000 2.328 164 N HA -0.030 3.310 4.740 -2.333 0.000 0.247 164 N C -0.294 174.567 175.510 -1.082 0.000 1.165 164 N CA -0.712 51.615 53.050 -1.204 0.000 0.873 164 N CB 0.367 38.662 38.487 -0.320 0.000 1.125 164 N HN 0.005 7.969 8.380 -0.692 0.000 0.513 165 R N 1.016 120.988 120.500 -0.881 0.000 4.306 165 R HA 0.134 4.283 4.340 -0.318 0.000 0.266 165 R C 0.055 176.129 176.300 -0.377 0.000 1.624 165 R CA -1.583 54.237 56.100 -0.468 0.000 1.487 165 R CB -1.866 28.247 30.300 -0.310 0.000 1.441 165 R HN -0.263 7.393 8.270 -0.903 0.072 0.750 166 W N -0.223 121.043 121.300 -0.057 0.000 2.424 166 W HA -0.422 4.210 4.660 -0.048 0.000 0.264 166 W C 1.204 177.710 176.519 -0.022 0.000 1.229 166 W CA 2.844 60.167 57.345 -0.037 0.000 1.208 166 W CB -0.987 28.464 29.460 -0.016 0.000 1.127 166 W HN -0.433 7.157 8.180 -0.862 0.072 0.588 167 A N -0.916 121.981 122.820 0.128 0.000 1.908 167 A HA -0.351 4.034 4.320 0.108 0.000 0.218 167 A C 2.277 179.886 177.584 0.042 0.000 1.181 167 A CA 2.920 55.007 52.037 0.082 0.000 0.627 167 A CB -0.721 18.309 19.000 0.049 0.000 0.818 167 A HN 0.219 8.360 8.150 0.077 0.055 0.445 168 E N -1.210 118.988 120.200 -0.003 0.000 2.086 168 E HA -0.234 4.113 4.350 -0.005 0.000 0.190 168 E C 2.457 179.057 176.600 -0.000 0.000 0.975 168 E CA 2.481 58.871 56.400 -0.018 0.000 0.813 168 E CB 0.152 29.817 29.700 -0.059 0.000 0.768 168 E HN -0.425 7.815 8.360 -0.039 0.097 0.457 169 I N 0.365 120.936 120.570 0.001 0.000 2.151 169 I HA -0.660 3.520 4.170 0.017 0.000 0.243 169 I C 1.868 178.038 176.117 0.088 0.000 1.080 169 I CA 4.076 65.403 61.300 0.045 0.000 1.339 169 I CB -0.340 37.712 38.000 0.086 0.000 1.039 169 I HN -0.638 7.551 8.210 -0.034 0.000 0.409 170 A N -1.209 121.676 122.820 0.109 0.000 1.873 170 A HA -0.282 4.244 4.320 0.104 -0.144 0.218 170 A C 2.774 180.384 177.584 0.044 0.000 1.193 170 A CA 2.828 54.916 52.037 0.085 0.000 0.629 170 A CB -0.541 18.503 19.000 0.073 0.000 0.826 170 A HN 0.283 8.395 8.150 0.129 0.115 0.447 171 K N -2.130 118.290 120.400 0.033 0.000 2.147 171 K HA -0.262 4.067 4.320 0.015 0.000 0.205 171 K C 1.925 178.536 176.600 0.020 0.000 1.049 171 K CA 2.458 58.757 56.287 0.020 0.000 0.936 171 K CB -0.053 32.458 32.500 0.018 0.000 0.722 171 K HN -0.754 7.519 8.250 0.038 0.000 0.446 172 L N -2.271 118.967 121.223 0.025 0.000 2.376 172 L HA -0.148 4.201 4.340 0.016 0.000 0.219 172 L C -0.592 176.299 176.870 0.034 0.000 1.133 172 L CA 1.584 56.438 54.840 0.024 0.000 0.816 172 L CB 1.048 43.118 42.059 0.019 0.000 0.933 172 L HN -0.298 7.836 8.230 0.029 0.113 0.449 173 L N 0.315 121.565 121.223 0.045 0.000 2.356 173 L HA 0.480 4.843 4.340 0.039 0.000 0.264 173 L C -2.343 174.534 176.870 0.011 0.000 1.029 173 L CA -3.429 51.438 54.840 0.046 0.000 0.897 173 L CB 1.898 44.019 42.059 0.103 0.000 1.256 173 L HN -0.553 7.526 8.230 0.049 0.181 0.444 174 P HA 0.053 4.465 4.420 -0.014 0.000 0.263 174 P C -0.487 176.787 177.300 -0.043 0.000 1.247 174 P CA 0.180 63.270 63.100 -0.017 0.000 0.876 174 P CB -0.541 31.153 31.700 -0.010 0.000 0.928 175 G N 4.672 113.436 108.800 -0.060 0.000 2.650 175 G HA2 -0.167 3.741 3.960 -0.088 0.000 0.193 175 G HA3 -0.167 3.723 3.960 -0.117 0.000 0.193 175 G C -1.339 173.480 174.900 -0.135 0.000 2.403 175 G CA 0.087 45.127 45.100 -0.100 0.000 1.493 175 G HN -0.261 7.998 8.290 -0.052 0.000 0.459 176 R N 4.936 125.350 120.500 -0.144 0.000 2.387 176 R HA -0.050 4.167 4.340 -0.206 0.000 0.321 176 R C -1.243 175.044 176.300 -0.022 0.000 1.174 176 R CA 0.241 56.273 56.100 -0.114 0.000 1.002 176 R CB -0.617 29.646 30.300 -0.062 0.000 1.028 176 R HN 0.082 8.265 8.270 -0.146 0.000 0.482 177 T N 5.783 120.281 114.554 -0.094 0.000 2.837 177 T HA 0.172 4.492 4.350 -0.050 0.000 0.285 177 T C -0.053 174.610 174.700 -0.061 0.000 0.984 177 T CA 0.260 62.293 62.100 -0.111 0.000 1.049 177 T CB 1.640 70.324 68.868 -0.306 0.000 0.947 177 T HN -0.492 7.657 8.240 -0.151 0.000 0.472 178 D N 6.236 126.640 120.400 0.007 0.000 4.304 178 D HA -0.588 4.121 4.640 0.115 0.000 0.242 178 D C 0.871 177.162 176.300 -0.016 0.000 0.625 178 D CA 3.507 57.532 54.000 0.042 0.000 0.997 178 D CB -0.442 40.383 40.800 0.043 0.000 0.459 178 D HN 0.546 8.934 8.370 0.028 0.000 0.378 179 N N 1.064 119.742 118.700 -0.037 0.000 2.184 179 N HA -0.343 4.310 4.740 -0.146 0.000 0.190 179 N C 2.059 177.544 175.510 -0.041 0.000 1.011 179 N CA 2.748 55.753 53.050 -0.075 0.000 0.867 179 N CB -0.368 38.092 38.487 -0.045 0.000 0.993 179 N HN 0.312 8.691 8.380 -0.001 0.000 0.433 180 A N 0.841 123.660 122.820 -0.003 0.000 1.849 180 A HA -0.264 4.164 4.320 0.014 -0.100 0.217 180 A C 2.196 179.962 177.584 0.303 0.000 1.202 180 A CA 3.056 55.139 52.037 0.077 0.000 0.629 180 A CB -0.444 18.548 19.000 -0.014 0.000 0.834 180 A HN 0.234 8.255 8.150 -0.023 0.115 0.447 181 I N -1.943 118.787 120.570 0.267 0.000 2.584 181 I HA -0.372 3.718 4.170 -0.134 0.000 0.255 181 I C 1.087 177.138 176.117 -0.110 0.000 1.145 181 I CA 2.132 63.506 61.300 0.123 0.000 1.462 181 I CB 0.130 38.308 38.000 0.295 0.000 1.102 181 I HN -0.643 7.687 8.210 0.200 0.000 0.433 182 K N 1.227 121.450 120.400 -0.295 0.000 1.985 182 K HA -0.475 2.810 4.320 -1.726 0.000 0.210 182 K C 1.583 177.866 176.600 -0.529 0.000 1.047 182 K CA 4.205 59.939 56.287 -0.921 0.000 0.932 182 K CB -0.374 31.507 32.500 -1.033 0.000 0.716 182 K HN 0.282 8.439 8.250 -0.154 0.000 0.439 183 N N -2.019 116.514 118.700 -0.278 0.000 2.149 183 N HA -0.332 4.298 4.740 -0.184 0.000 0.188 183 N C 1.862 177.299 175.510 -0.120 0.000 1.019 183 N CA 2.813 55.770 53.050 -0.156 0.000 0.857 183 N CB -0.315 38.137 38.487 -0.058 0.000 0.997 183 N HN 0.089 8.205 8.380 -0.223 0.130 0.426 184 H N 0.938 119.880 119.070 -0.213 0.000 2.293 184 H HA -0.222 4.206 4.556 -0.213 0.000 0.300 184 H C 2.366 177.522 175.328 -0.288 0.000 1.082 184 H CA 3.901 59.754 56.048 -0.325 0.000 1.308 184 H CB 0.181 29.442 29.762 -0.837 0.000 1.375 184 H HN -0.665 7.513 8.280 -0.020 0.090 0.495 185 W N 0.615 121.576 121.300 -0.564 0.000 2.311 185 W HA -0.329 3.977 4.660 -0.591 0.000 0.326 185 W C 1.467 177.757 176.519 -0.381 0.000 1.239 185 W CA 3.434 60.493 57.345 -0.477 0.000 1.258 185 W CB 0.254 29.582 29.460 -0.219 0.000 1.165 185 W HN 0.129 8.252 8.180 -0.095 0.000 0.466 186 N N -2.850 115.762 118.700 -0.146 0.000 2.683 186 N HA -0.111 4.483 4.740 -0.244 0.000 0.256 186 N C -0.800 174.585 175.510 -0.209 0.000 1.270 186 N CA 0.865 53.819 53.050 -0.160 0.000 0.954 186 N CB -1.234 37.252 38.487 -0.003 0.000 1.289 186 N HN -0.435 7.913 8.380 -0.054 0.000 0.508 187 S N -1.537 113.981 115.700 -0.302 0.000 3.352 187 S HA 0.169 4.534 4.470 -0.175 0.000 0.242 187 S C 0.119 174.553 174.600 -0.278 0.000 1.075 187 S CA 0.936 58.998 58.200 -0.229 0.000 1.026 187 S CB 2.132 65.234 63.200 -0.163 0.000 1.009 187 S HN -0.055 7.878 8.310 -0.440 0.114 0.429 188 T N -0.288 114.010 114.554 -0.425 0.000 3.033 188 T HA 0.091 4.284 4.350 -0.261 0.000 0.248 188 T C 0.971 175.368 174.700 -0.504 0.000 1.040 188 T CA 1.715 63.566 62.100 -0.414 0.000 1.133 188 T CB 1.785 70.371 68.868 -0.470 0.000 0.895 188 T HN 0.284 8.192 8.240 -0.554 0.000 0.465 189 M N 0.640 119.780 119.600 -0.767 0.000 2.484 189 M HA 0.291 4.374 4.480 -0.662 0.000 0.307 189 M C 1.039 176.685 176.300 -1.090 0.000 1.149 189 M CA -1.097 53.633 55.300 -0.950 0.000 0.972 189 M CB 0.187 32.005 32.600 -1.304 0.000 1.400 189 M HN -0.246 7.427 8.290 -0.871 0.095 0.508 190 R N 1.417 121.488 120.500 -0.715 0.000 2.193 190 R HA -0.288 3.711 4.340 -0.569 0.000 0.229 190 R C 0.436 176.532 176.300 -0.340 0.000 1.110 190 R CA 2.785 58.591 56.100 -0.490 0.000 0.988 190 R CB -0.278 29.854 30.300 -0.280 0.000 0.871 190 R HN -0.279 7.584 8.270 -0.573 0.063 0.458 191 R N -3.961 116.344 120.500 -0.324 0.000 2.339 191 R HA -0.063 4.187 4.340 -0.150 0.000 0.199 191 R C -0.440 175.741 176.300 -0.198 0.000 1.018 191 R CA 0.139 56.113 56.100 -0.210 0.000 1.036 191 R CB -0.671 29.523 30.300 -0.178 0.000 0.899 191 R HN -0.219 7.796 8.270 -0.372 0.032 0.473 192 K N -2.905 117.308 120.400 -0.310 0.000 4.326 192 K HA -0.464 3.720 4.320 -0.302 -0.046 0.299 192 K C -1.228 175.294 176.600 -0.130 0.000 1.005 192 K CA 0.652 56.821 56.287 -0.196 0.000 0.935 192 K CB -2.373 30.118 32.500 -0.015 0.000 1.551 192 K HN -0.205 7.529 8.250 -0.500 0.216 0.438 193 V N 0.000 119.785 119.914 -0.215 0.000 2.409 193 V HA 0.000 4.033 4.120 -0.145 0.000 0.244 193 V CA 0.000 62.231 62.300 -0.115 0.000 1.235 193 V CB 0.000 31.830 31.823 0.012 0.000 1.184 193 V HN 0.000 7.929 8.190 -0.436 0.000 0.556