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 2kgr_1_A DATA FIRST_RESID 1 DATA SEQUENCE PPVAEWAVPQ SSRLKYRQLF NSHDKTMSGH LTGPQARTIL MQSSLPQAQL DATA SEQUENCE ASIWNLSDID QDGKLTAEEF ILAMHLIDVA MSGQPLPPVL PPEYIPPSFR DATA SEQUENCE RVRLEHHHHH H 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 P HA 0.000 4.423 4.420 0.005 0.000 0.216 1 P C 0.000 177.304 177.300 0.007 0.000 1.155 1 P CA 0.000 63.103 63.100 0.005 0.000 0.800 1 P CB 0.000 31.703 31.700 0.005 0.000 0.726 2 P HA 0.139 4.566 4.420 0.012 0.000 0.276 2 P C -0.466 176.845 177.300 0.018 0.000 1.261 2 P CA -0.324 62.783 63.100 0.013 0.000 0.800 2 P CB 0.818 32.525 31.700 0.012 0.000 1.066 3 V N -4.231 115.698 119.914 0.026 0.000 4.349 3 V HA -0.336 3.814 4.120 0.049 0.000 0.247 3 V C -0.264 175.854 176.094 0.040 0.000 0.442 3 V CA 1.182 63.506 62.300 0.039 0.000 0.865 3 V CB -1.284 30.561 31.823 0.037 0.000 0.887 3 V HN 0.298 8.503 8.190 0.024 0.000 1.302 4 A N -1.783 121.056 122.820 0.031 0.000 2.370 4 A HA -0.040 4.292 4.320 0.020 0.000 0.238 4 A C -0.711 176.895 177.584 0.037 0.000 1.289 4 A CA 0.112 52.163 52.037 0.025 0.000 0.885 4 A CB 0.241 19.248 19.000 0.012 0.000 0.961 4 A HN -0.025 8.116 8.150 0.027 0.025 0.499 5 E N -0.955 119.285 120.200 0.066 0.000 2.231 5 E HA 0.054 4.443 4.350 0.065 0.000 0.277 5 E C -1.309 175.420 176.600 0.215 0.000 0.999 5 E CA -0.638 55.818 56.400 0.095 0.000 0.827 5 E CB 0.707 30.448 29.700 0.069 0.000 1.101 5 E HN -0.582 7.716 8.360 0.069 0.104 0.393 6 W N 4.186 125.445 121.300 -0.068 0.000 3.078 6 W HA -0.339 4.376 4.660 -0.119 -0.126 0.458 6 W C -0.989 175.436 176.519 -0.156 0.000 1.858 6 W CA -0.207 57.080 57.345 -0.095 0.000 0.459 6 W CB -1.681 27.758 29.460 -0.034 0.000 2.859 6 W HN 0.085 8.364 8.180 0.164 0.000 0.416 7 A N 4.829 127.515 122.820 -0.224 0.000 2.209 7 A HA -0.142 4.033 4.320 -0.242 0.000 0.212 7 A C -0.502 176.830 177.584 -0.421 0.000 1.158 7 A CA 0.886 52.652 52.037 -0.452 0.000 0.742 7 A CB 0.556 19.066 19.000 -0.817 0.000 0.790 7 A HN 0.510 8.464 8.150 -0.155 0.103 0.472 8 V N 0.573 120.182 119.914 -0.508 0.000 2.508 8 V HA 0.128 4.071 4.120 -0.294 0.000 0.281 8 V C -2.498 173.426 176.094 -0.283 0.000 1.041 8 V CA -3.133 58.891 62.300 -0.460 0.000 1.016 8 V CB 0.958 32.246 31.823 -0.890 0.000 0.984 8 V HN -0.230 7.443 8.190 -0.743 0.071 0.478 9 P HA 0.058 4.448 4.420 -0.050 0.000 0.263 9 P C -0.073 177.187 177.300 -0.067 0.000 1.175 9 P CA 0.247 63.308 63.100 -0.065 0.000 0.761 9 P CB 0.789 32.481 31.700 -0.013 0.000 0.794 10 Q N 5.993 125.771 119.800 -0.035 0.000 2.096 10 Q HA -0.393 3.943 4.340 -0.006 0.000 0.204 10 Q C 2.131 178.119 176.000 -0.021 0.000 0.982 10 Q CA 3.834 59.629 55.803 -0.013 0.000 0.850 10 Q CB -0.581 28.160 28.738 0.006 0.000 0.901 10 Q HN 0.593 8.847 8.270 -0.026 0.000 0.422 11 S N -0.425 115.257 115.700 -0.030 0.000 2.402 11 S HA -0.205 4.246 4.470 -0.032 0.000 0.229 11 S C 2.084 176.629 174.600 -0.091 0.000 1.021 11 S CA 2.740 60.913 58.200 -0.043 0.000 0.974 11 S CB -0.628 62.550 63.200 -0.036 0.000 0.800 11 S HN 0.179 8.475 8.310 -0.025 0.000 0.484 12 S N 2.134 117.772 115.700 -0.104 0.000 2.357 12 S HA -0.226 4.047 4.470 -0.328 0.000 0.221 12 S C 1.239 175.698 174.600 -0.234 0.000 1.031 12 S CA 3.599 61.671 58.200 -0.212 0.000 0.982 12 S CB -0.265 62.907 63.200 -0.048 0.000 0.853 12 S HN 0.057 8.230 8.310 -0.066 0.098 0.458 13 R N 1.265 121.733 120.500 -0.054 0.000 2.096 13 R HA -0.321 4.141 4.340 0.204 0.000 0.235 13 R C 2.087 178.432 176.300 0.074 0.000 1.127 13 R CA 3.255 59.384 56.100 0.049 0.000 0.968 13 R CB -0.825 29.464 30.300 -0.019 0.000 0.861 13 R HN 0.422 8.542 8.270 -0.067 0.110 0.440 14 L N -0.779 120.451 121.223 0.011 0.000 2.093 14 L HA -0.309 4.071 4.340 0.067 0.000 0.208 14 L C 2.178 179.051 176.870 0.005 0.000 1.085 14 L CA 2.809 57.664 54.840 0.026 0.000 0.755 14 L CB -0.538 41.525 42.059 0.007 0.000 0.904 14 L HN -0.112 8.094 8.230 -0.019 0.012 0.435 15 K N -0.814 119.523 120.400 -0.105 0.000 2.097 15 K HA -0.328 3.956 4.320 -0.061 0.000 0.205 15 K C 1.775 178.338 176.600 -0.061 0.000 1.050 15 K CA 2.915 59.112 56.287 -0.151 0.000 0.938 15 K CB -0.001 32.308 32.500 -0.318 0.000 0.718 15 K HN -0.595 7.445 8.250 -0.161 0.113 0.442 16 Y N -4.205 116.181 120.300 0.144 0.000 2.314 16 Y HA -0.058 4.669 4.550 0.294 0.000 0.294 16 Y C 1.155 177.213 175.900 0.262 0.000 1.119 16 Y CA 1.501 59.751 58.100 0.249 0.000 1.179 16 Y CB -0.088 38.523 38.460 0.250 0.000 1.025 16 Y HN -0.432 7.730 8.280 -0.195 0.000 0.541 17 R N -0.982 119.711 120.500 0.322 0.000 2.152 17 R HA -0.384 4.107 4.340 0.252 0.000 0.232 17 R C 2.560 179.000 176.300 0.233 0.000 1.117 17 R CA 2.508 58.755 56.100 0.245 0.000 0.981 17 R CB -0.922 29.480 30.300 0.171 0.000 0.870 17 R HN 0.411 8.728 8.270 0.267 0.113 0.451 18 Q N -2.082 117.827 119.800 0.182 0.000 2.436 18 Q HA -0.142 4.273 4.340 0.124 0.000 0.209 18 Q C 0.253 176.339 176.000 0.144 0.000 0.965 18 Q CA 2.611 58.496 55.803 0.136 0.000 0.910 18 Q CB 0.519 29.310 28.738 0.089 0.000 0.980 18 Q HN -0.411 7.817 8.270 0.170 0.144 0.491 19 L N -3.070 118.261 121.223 0.180 0.000 3.263 19 L HA 0.105 4.549 4.340 0.174 0.000 0.349 19 L C -0.623 176.177 176.870 -0.118 0.000 1.313 19 L CA -0.372 54.559 54.840 0.152 0.000 0.830 19 L CB -0.070 42.142 42.059 0.255 0.000 1.271 19 L HN -0.388 7.771 8.230 0.234 0.212 0.596 20 F N 2.332 121.872 119.950 -0.684 0.000 2.070 20 F HA -0.649 3.417 4.527 -0.768 0.000 0.298 20 F C 0.705 176.421 175.800 -0.140 0.000 1.189 20 F CA 3.461 61.152 58.000 -0.515 0.000 1.223 20 F CB 0.211 39.022 39.000 -0.315 0.000 0.939 20 F HN 0.262 8.344 8.300 -0.364 0.000 0.531 21 N N -2.216 116.581 118.700 0.160 0.000 2.060 21 N HA -0.444 4.384 4.740 0.146 0.000 0.195 21 N C 2.848 178.329 175.510 -0.049 0.000 1.028 21 N CA 2.955 56.062 53.050 0.095 0.000 0.861 21 N CB -0.071 38.504 38.487 0.147 0.000 1.029 21 N HN 0.221 8.616 8.380 0.277 0.151 0.428 22 S N -1.033 114.658 115.700 -0.015 0.000 2.442 22 S HA -0.205 4.219 4.470 -0.076 0.000 0.236 22 S C 0.970 175.453 174.600 -0.196 0.000 1.007 22 S CA 1.951 60.104 58.200 -0.079 0.000 0.965 22 S CB -0.089 63.079 63.200 -0.054 0.000 0.773 22 S HN 0.174 8.377 8.310 0.046 0.135 0.504 23 H N -2.313 116.624 119.070 -0.222 0.000 2.575 23 H HA 0.142 4.604 4.556 -0.158 0.000 0.267 23 H C -0.668 174.464 175.328 -0.326 0.000 0.966 23 H CA 1.036 56.938 56.048 -0.243 0.000 1.165 23 H CB 1.033 30.643 29.762 -0.253 0.000 1.433 23 H HN 0.075 8.164 8.280 -0.039 0.167 0.544 24 D N -0.138 120.064 120.400 -0.331 0.000 2.175 24 D HA 0.089 4.525 4.640 -0.340 0.000 0.248 24 D C -0.270 175.921 176.300 -0.182 0.000 1.047 24 D CA -0.837 52.947 54.000 -0.361 0.000 0.883 24 D CB 1.864 42.325 40.800 -0.566 0.000 1.180 24 D HN -0.672 7.335 8.370 -0.321 0.171 0.438 25 K N 2.997 123.317 120.400 -0.134 0.000 2.790 25 K HA 0.111 4.383 4.320 -0.080 0.000 0.229 25 K C 0.153 176.720 176.600 -0.055 0.000 1.040 25 K CA 0.218 56.456 56.287 -0.082 0.000 1.211 25 K CB -1.383 31.078 32.500 -0.065 0.000 1.002 25 K HN 0.336 8.498 8.250 -0.146 0.000 0.479 26 T N -4.794 109.731 114.554 -0.050 0.000 3.852 26 T HA -0.475 3.887 4.350 0.019 0.000 0.361 26 T C -0.526 174.175 174.700 0.002 0.000 0.759 26 T CA 1.306 63.403 62.100 -0.006 0.000 1.899 26 T CB -1.743 67.124 68.868 -0.001 0.000 1.822 26 T HN -0.008 8.065 8.240 -0.080 0.119 0.778 27 M N -2.566 117.027 119.600 -0.011 0.000 1.784 27 M HA 0.010 4.493 4.480 0.007 0.000 0.334 27 M C -0.499 175.777 176.300 -0.039 0.000 0.867 27 M CA 0.965 56.258 55.300 -0.012 0.000 1.132 27 M CB 1.102 33.691 32.600 -0.019 0.000 2.208 27 M HN 0.366 9.044 8.290 -0.029 -0.406 0.787 28 S N -0.071 115.580 115.700 -0.082 0.000 2.345 28 S HA -0.147 4.189 4.470 -0.223 0.000 0.220 28 S C 1.411 175.856 174.600 -0.259 0.000 1.031 28 S CA 2.933 61.010 58.200 -0.205 0.000 0.996 28 S CB 1.254 64.326 63.200 -0.213 0.000 0.882 28 S HN -0.097 8.534 8.310 -0.077 -0.368 0.445 29 G N 0.850 109.688 108.800 0.063 0.000 2.184 29 G HA2 -0.388 3.787 3.960 0.357 0.000 0.264 29 G HA3 -0.388 3.646 3.960 0.123 0.000 0.264 29 G C -2.005 173.102 174.900 0.344 0.000 0.975 29 G CA 0.494 45.732 45.100 0.231 0.000 0.642 29 G HN 0.236 9.109 8.290 0.134 -0.503 0.536 30 H N -6.566 112.781 119.070 0.461 0.000 3.060 30 H HA 0.332 5.243 4.556 0.466 -0.075 0.330 30 H C -2.760 172.757 175.328 0.314 0.000 1.305 30 H CA -1.678 54.597 56.048 0.379 0.000 1.209 30 H CB 0.927 30.801 29.762 0.186 0.000 1.913 30 H HN -0.898 7.287 8.280 -0.011 0.088 0.534 31 L N 1.382 122.888 121.223 0.473 0.000 2.317 31 L HA 0.289 4.744 4.340 0.192 0.000 0.281 31 L C -0.010 177.051 176.870 0.319 0.000 1.024 31 L CA -1.275 53.745 54.840 0.300 0.000 0.810 31 L CB 2.032 44.247 42.059 0.260 0.000 1.240 31 L HN 0.910 9.339 8.230 0.522 0.114 0.427 32 T N 3.262 117.970 114.554 0.257 0.000 2.766 32 T HA 0.024 4.525 4.350 0.250 0.000 0.295 32 T C 1.537 176.392 174.700 0.258 0.000 1.024 32 T CA 1.108 63.349 62.100 0.236 0.000 1.018 32 T CB 0.774 69.743 68.868 0.168 0.000 1.002 32 T HN 0.383 9.118 8.240 0.202 -0.374 0.532 33 G N 1.731 110.688 108.800 0.262 0.000 2.631 33 G HA2 -0.331 3.965 3.960 0.560 0.000 0.219 33 G HA3 -0.331 3.692 3.960 0.105 0.000 0.219 33 G C -0.826 174.106 174.900 0.054 0.000 1.214 33 G CA 3.243 48.478 45.100 0.226 0.000 0.785 33 G HN 0.216 8.644 8.290 0.231 0.000 0.596 34 P HA -0.358 4.029 4.420 -0.056 0.000 0.215 34 P C 1.802 179.128 177.300 0.044 0.000 1.157 34 P CA 2.807 65.905 63.100 -0.004 0.000 0.874 34 P CB -0.313 31.392 31.700 0.008 0.000 0.790 35 Q N -1.576 118.277 119.800 0.090 0.000 2.030 35 Q HA -0.405 3.978 4.340 0.072 0.000 0.204 35 Q C 2.187 178.277 176.000 0.150 0.000 0.986 35 Q CA 3.685 59.549 55.803 0.102 0.000 0.843 35 Q CB -0.769 28.032 28.738 0.104 0.000 0.904 35 Q HN -0.103 8.228 8.270 0.101 0.000 0.420 36 A N -0.731 122.238 122.820 0.248 0.000 1.883 36 A HA -0.334 4.246 4.320 0.432 0.000 0.217 36 A C 2.242 179.981 177.584 0.259 0.000 1.186 36 A CA 3.012 55.269 52.037 0.367 0.000 0.624 36 A CB -0.762 18.564 19.000 0.543 0.000 0.822 36 A HN 0.425 8.732 8.150 0.261 0.000 0.444 37 R N -2.578 118.010 120.500 0.147 0.000 2.120 37 R HA -0.318 4.050 4.340 0.047 0.000 0.234 37 R C 2.769 179.080 176.300 0.019 0.000 1.123 37 R CA 3.444 59.550 56.100 0.012 0.000 0.975 37 R CB -0.152 30.047 30.300 -0.169 0.000 0.866 37 R HN 0.376 8.721 8.270 0.125 0.000 0.446 38 T N 2.240 116.816 114.554 0.036 0.000 2.708 38 T HA -0.263 4.094 4.350 0.012 0.000 0.266 38 T C 1.906 176.630 174.700 0.039 0.000 1.037 38 T CA 4.716 66.834 62.100 0.030 0.000 1.146 38 T CB -0.296 68.594 68.868 0.037 0.000 0.865 38 T HN -0.042 8.113 8.240 0.053 0.116 0.435 39 I N 0.260 120.868 120.570 0.063 0.000 2.439 39 I HA -0.354 3.839 4.170 0.037 0.000 0.251 39 I C 2.273 178.417 176.117 0.045 0.000 1.139 39 I CA 3.268 64.606 61.300 0.064 0.000 1.438 39 I CB -0.226 37.862 38.000 0.147 0.000 1.085 39 I HN -0.709 7.556 8.210 0.092 0.000 0.427 40 L N -0.730 120.514 121.223 0.035 0.000 2.083 40 L HA -0.403 3.909 4.340 -0.047 0.000 0.209 40 L C 1.645 178.512 176.870 -0.005 0.000 1.083 40 L CA 3.092 57.929 54.840 -0.005 0.000 0.752 40 L CB -0.389 41.685 42.059 0.024 0.000 0.899 40 L HN -0.168 8.031 8.230 0.070 0.073 0.433 41 M N -2.895 116.707 119.600 0.002 0.000 2.279 41 M HA -0.363 4.110 4.480 -0.013 0.000 0.264 41 M C 1.959 178.260 176.300 0.003 0.000 1.062 41 M CA 3.948 59.245 55.300 -0.004 0.000 1.099 41 M CB -0.065 32.531 32.600 -0.007 0.000 1.394 41 M HN 0.255 8.347 8.290 0.010 0.204 0.426 42 Q N -2.250 117.559 119.800 0.014 0.000 2.466 42 Q HA -0.104 4.248 4.340 0.020 0.000 0.210 42 Q C 0.820 176.831 176.000 0.017 0.000 0.961 42 Q CA 1.452 57.268 55.803 0.022 0.000 0.953 42 Q CB -1.433 27.329 28.738 0.041 0.000 1.011 42 Q HN -0.378 7.754 8.270 0.019 0.149 0.516 43 S N -1.079 114.623 115.700 0.004 0.000 2.496 43 S HA -0.080 4.392 4.470 0.004 0.000 0.224 43 S C 0.582 175.178 174.600 -0.005 0.000 0.996 43 S CA 1.251 59.449 58.200 -0.004 0.000 0.927 43 S CB 0.661 63.847 63.200 -0.023 0.000 0.774 43 S HN -0.513 7.597 8.310 -0.001 0.200 0.524 44 S N 0.575 116.272 115.700 -0.005 0.000 3.490 44 S HA -0.276 4.191 4.470 -0.006 0.000 0.301 44 S C -0.535 174.058 174.600 -0.012 0.000 1.233 44 S CA 1.385 59.581 58.200 -0.006 0.000 0.914 44 S CB -0.545 62.653 63.200 -0.002 0.000 1.047 44 S HN -0.437 7.828 8.310 -0.003 0.043 0.602 45 L N 2.007 123.220 121.223 -0.016 0.000 2.421 45 L HA 0.326 4.654 4.340 -0.019 0.000 0.263 45 L C -1.773 175.086 176.870 -0.019 0.000 1.122 45 L CA -2.391 52.437 54.840 -0.020 0.000 0.804 45 L CB -0.300 41.742 42.059 -0.027 0.000 1.150 45 L HN -0.916 7.259 8.230 -0.017 0.046 0.457 46 P HA 0.004 4.414 4.420 -0.016 0.000 0.268 46 P C -0.372 176.918 177.300 -0.018 0.000 1.205 46 P CA -0.791 62.298 63.100 -0.017 0.000 0.771 46 P CB 0.973 32.664 31.700 -0.015 0.000 0.858 47 Q N 4.235 124.022 119.800 -0.021 0.000 2.170 47 Q HA -0.375 3.948 4.340 -0.029 0.000 0.203 47 Q C 1.793 177.781 176.000 -0.019 0.000 0.976 47 Q CA 3.498 59.285 55.803 -0.026 0.000 0.858 47 Q CB -0.759 27.959 28.738 -0.032 0.000 0.907 47 Q HN 0.612 8.870 8.270 -0.020 0.000 0.433 48 A N -1.272 121.539 122.820 -0.015 0.000 1.883 48 A HA -0.241 4.074 4.320 -0.008 0.000 0.217 48 A C 2.522 180.105 177.584 -0.002 0.000 1.186 48 A CA 3.188 55.220 52.037 -0.008 0.000 0.624 48 A CB -1.240 17.756 19.000 -0.008 0.000 0.822 48 A HN 0.470 8.599 8.150 -0.016 0.012 0.444 49 Q N -1.805 117.991 119.800 -0.007 0.000 2.123 49 Q HA -0.201 4.137 4.340 -0.004 0.000 0.199 49 Q C 2.613 178.615 176.000 0.004 0.000 0.966 49 Q CA 2.648 58.447 55.803 -0.006 0.000 0.845 49 Q CB -0.320 28.407 28.738 -0.018 0.000 0.907 49 Q HN -0.549 7.715 8.270 -0.011 0.000 0.439 50 L N -0.247 120.978 121.223 0.002 0.000 2.012 50 L HA -0.422 3.930 4.340 0.021 0.000 0.210 50 L C 2.008 178.918 176.870 0.066 0.000 1.073 50 L CA 3.200 58.052 54.840 0.019 0.000 0.748 50 L CB -0.630 41.425 42.059 -0.006 0.000 0.891 50 L HN 0.363 8.518 8.230 -0.007 0.070 0.431 51 A N -1.962 120.880 122.820 0.037 0.000 1.930 51 A HA -0.351 4.010 4.320 0.070 0.000 0.217 51 A C 2.098 179.754 177.584 0.120 0.000 1.175 51 A CA 3.309 55.384 52.037 0.063 0.000 0.627 51 A CB -1.002 18.002 19.000 0.007 0.000 0.815 51 A HN 0.624 8.668 8.150 0.007 0.110 0.443 52 S N 0.295 116.036 115.700 0.069 0.000 2.355 52 S HA -0.314 4.191 4.470 0.059 0.000 0.222 52 S C 2.132 176.767 174.600 0.057 0.000 1.031 52 S CA 4.553 62.785 58.200 0.054 0.000 0.993 52 S CB -0.095 63.118 63.200 0.022 0.000 0.859 52 S HN -0.568 7.671 8.310 0.043 0.096 0.453 53 I N 2.060 122.659 120.570 0.049 0.000 2.286 53 I HA -0.491 3.668 4.170 -0.018 0.000 0.248 53 I C 1.327 177.472 176.117 0.047 0.000 1.115 53 I CA 4.329 65.640 61.300 0.017 0.000 1.392 53 I CB -0.133 37.858 38.000 -0.014 0.000 1.065 53 I HN 0.382 8.506 8.210 0.043 0.112 0.418 54 W N 0.356 121.622 121.300 -0.057 0.000 2.354 54 W HA -0.533 4.093 4.660 -0.057 0.000 0.315 54 W C 1.294 177.792 176.519 -0.036 0.000 1.206 54 W CA 3.786 61.102 57.345 -0.047 0.000 1.290 54 W CB -0.085 29.354 29.460 -0.036 0.000 1.152 54 W HN 0.313 8.653 8.180 0.266 0.000 0.489 55 N N -1.014 117.802 118.700 0.193 0.000 2.223 55 N HA -0.360 4.447 4.740 0.111 0.000 0.185 55 N C 1.669 177.161 175.510 -0.029 0.000 1.016 55 N CA 2.773 55.878 53.050 0.092 0.000 0.863 55 N CB -0.192 38.366 38.487 0.118 0.000 0.983 55 N HN -0.252 8.296 8.380 0.280 0.000 0.429 56 L N -3.532 117.671 121.223 -0.034 0.000 2.109 56 L HA -0.219 4.100 4.340 -0.034 0.000 0.207 56 L C 1.662 178.468 176.870 -0.108 0.000 1.086 56 L CA 2.203 57.011 54.840 -0.052 0.000 0.760 56 L CB 0.061 42.099 42.059 -0.035 0.000 0.910 56 L HN -0.279 7.852 8.230 -0.000 0.099 0.437 57 S N -2.206 113.385 115.700 -0.181 0.000 2.329 57 S HA -0.211 4.160 4.470 -0.165 0.000 0.215 57 S C 0.080 174.483 174.600 -0.327 0.000 1.031 57 S CA 1.899 59.951 58.200 -0.247 0.000 0.985 57 S CB 0.834 63.847 63.200 -0.312 0.000 0.917 57 S HN -0.218 7.794 8.310 -0.175 0.192 0.441 58 D N 2.131 122.230 120.400 -0.503 0.000 2.356 58 D HA -0.143 4.222 4.640 -0.458 0.000 0.272 58 D C 2.017 178.165 176.300 -0.253 0.000 1.337 58 D CA 0.837 54.555 54.000 -0.470 0.000 0.970 58 D CB -0.469 39.944 40.800 -0.645 0.000 1.092 58 D HN -0.381 7.597 8.370 -0.654 0.000 0.516 59 I N 6.667 127.110 120.570 -0.210 0.000 2.546 59 I HA -0.273 3.843 4.170 -0.089 0.000 0.255 59 I C 1.062 177.150 176.117 -0.048 0.000 1.163 59 I CA 2.294 63.530 61.300 -0.107 0.000 1.457 59 I CB 0.288 38.238 38.000 -0.083 0.000 1.092 59 I HN -0.204 8.030 8.210 -0.276 -0.190 0.434 60 D N -3.778 116.593 120.400 -0.048 0.000 2.469 60 D HA 0.014 4.658 4.640 0.007 0.000 0.215 60 D C -0.445 175.853 176.300 -0.002 0.000 1.154 60 D CA -0.591 53.407 54.000 -0.003 0.000 0.832 60 D CB 0.963 41.779 40.800 0.028 0.000 1.008 60 D HN -0.631 7.811 8.370 -0.091 -0.127 0.506 61 Q N -1.808 117.977 119.800 -0.026 0.000 2.447 61 Q HA -0.328 4.053 4.340 0.006 -0.038 0.348 61 Q C -1.314 174.718 176.000 0.054 0.000 1.421 61 Q CA 1.204 57.020 55.803 0.022 0.000 0.978 61 Q CB -2.332 26.438 28.738 0.054 0.000 1.191 61 Q HN -0.209 7.900 8.270 -0.071 0.118 0.371 62 D N -0.886 119.534 120.400 0.034 0.000 2.338 62 D HA -0.032 4.640 4.640 0.054 0.000 0.224 62 D C 0.608 176.979 176.300 0.119 0.000 0.967 62 D CA 0.639 54.671 54.000 0.053 0.000 0.896 62 D CB 1.778 42.585 40.800 0.013 0.000 1.028 62 D HN 0.015 8.859 8.370 -0.021 -0.487 0.493 63 G N 0.091 109.005 108.800 0.190 0.000 2.141 63 G HA2 -0.330 4.074 3.960 0.741 0.000 0.164 63 G HA3 -0.330 3.796 3.960 0.277 0.000 0.164 63 G C -1.958 173.128 174.900 0.310 0.000 1.009 63 G CA 0.048 45.372 45.100 0.373 0.000 0.677 63 G HN 0.185 8.947 8.290 0.109 -0.407 0.508 64 K N -1.105 119.382 120.400 0.145 0.000 2.482 64 K HA 0.517 5.101 4.320 0.225 -0.129 0.251 64 K C -1.458 175.148 176.600 0.010 0.000 0.936 64 K CA -1.355 55.000 56.287 0.113 0.000 0.791 64 K CB 3.555 36.058 32.500 0.006 0.000 1.213 64 K HN -0.835 7.570 8.250 0.051 -0.125 0.428 65 L N 5.124 126.407 121.223 0.099 0.000 2.276 65 L HA 0.448 4.718 4.340 -0.116 0.000 0.286 65 L C -0.354 176.622 176.870 0.176 0.000 1.024 65 L CA -1.450 53.417 54.840 0.044 0.000 0.826 65 L CB 1.158 43.270 42.059 0.088 0.000 1.211 65 L HN 0.855 9.221 8.230 0.226 0.000 0.422 66 T N 0.416 114.999 114.554 0.049 0.000 2.753 66 T HA 0.136 4.605 4.350 0.199 0.000 0.309 66 T C 0.813 175.436 174.700 -0.129 0.000 1.043 66 T CA -1.224 60.897 62.100 0.035 0.000 0.964 66 T CB 1.108 69.962 68.868 -0.023 0.000 1.206 66 T HN 0.265 8.456 8.240 -0.082 0.000 0.528 67 A N -0.917 121.589 122.820 -0.523 0.000 1.902 67 A HA -0.299 3.484 4.320 -0.896 0.000 0.217 67 A C 2.299 179.837 177.584 -0.077 0.000 1.181 67 A CA 3.587 55.216 52.037 -0.681 0.000 0.623 67 A CB -0.656 17.821 19.000 -0.872 0.000 0.818 67 A HN 0.832 8.688 8.150 -0.489 0.000 0.443 68 E N -1.676 118.491 120.200 -0.055 0.000 2.051 68 E HA -0.324 4.219 4.350 0.322 0.000 0.192 68 E C 2.701 179.383 176.600 0.136 0.000 0.991 68 E CA 3.309 59.738 56.400 0.049 0.000 0.799 68 E CB -0.730 28.825 29.700 -0.243 0.000 0.748 68 E HN -0.127 8.149 8.360 -0.139 0.000 0.449 69 E N -0.633 119.533 120.200 -0.057 0.000 2.106 69 E HA -0.230 4.051 4.350 -0.114 0.000 0.192 69 E C 2.082 178.693 176.600 0.019 0.000 0.984 69 E CA 2.305 58.647 56.400 -0.096 0.000 0.806 69 E CB -0.280 29.276 29.700 -0.239 0.000 0.750 69 E HN -0.750 7.533 8.360 -0.128 0.000 0.458 70 F N 2.205 122.141 119.950 -0.022 0.000 2.146 70 F HA -0.339 4.189 4.527 0.002 0.000 0.298 70 F C 1.462 177.256 175.800 -0.010 0.000 1.096 70 F CA 4.042 62.058 58.000 0.026 0.000 1.275 70 F CB 0.196 39.286 39.000 0.149 0.000 1.008 70 F HN 0.074 8.501 8.300 0.232 0.012 0.480 71 I N -1.411 119.333 120.570 0.289 0.000 2.208 71 I HA -0.585 3.601 4.170 0.027 0.000 0.245 71 I C 1.781 177.795 176.117 -0.171 0.000 1.097 71 I CA 3.953 65.309 61.300 0.093 0.000 1.363 71 I CB -0.288 37.861 38.000 0.248 0.000 1.051 71 I HN -0.140 8.305 8.210 0.392 0.000 0.413 72 L N -0.203 121.042 121.223 0.036 0.000 1.989 72 L HA -0.406 3.910 4.340 -0.040 0.000 0.211 72 L C 1.483 178.248 176.870 -0.175 0.000 1.071 72 L CA 3.204 58.043 54.840 -0.001 0.000 0.749 72 L CB -0.732 41.418 42.059 0.152 0.000 0.890 72 L HN -0.347 8.021 8.230 0.230 0.000 0.431 73 A N -0.928 121.751 122.820 -0.235 0.000 1.865 73 A HA -0.420 3.766 4.320 -0.224 0.000 0.217 73 A C 2.209 179.559 177.584 -0.390 0.000 1.191 73 A CA 3.082 54.941 52.037 -0.297 0.000 0.623 73 A CB -0.544 18.265 19.000 -0.319 0.000 0.826 73 A HN 0.138 8.174 8.150 -0.191 0.000 0.444 74 M N -2.768 116.474 119.600 -0.596 0.000 2.279 74 M HA -0.413 3.790 4.480 -0.461 0.000 0.264 74 M C 2.118 178.052 176.300 -0.610 0.000 1.062 74 M CA 3.879 58.799 55.300 -0.633 0.000 1.099 74 M CB -0.016 32.116 32.600 -0.780 0.000 1.394 74 M HN 0.153 8.026 8.290 -0.695 0.000 0.426 75 H N 0.908 119.521 119.070 -0.762 0.000 2.423 75 H HA -0.161 4.122 4.556 -0.455 0.000 0.297 75 H C 2.275 177.388 175.328 -0.359 0.000 1.075 75 H CA 3.864 59.591 56.048 -0.535 0.000 1.342 75 H CB -0.002 29.467 29.762 -0.488 0.000 1.395 75 H HN -0.304 7.604 8.280 -0.589 0.019 0.530 76 L N -1.632 119.381 121.223 -0.350 0.000 2.093 76 L HA -0.356 3.769 4.340 -0.357 0.000 0.208 76 L C 1.712 178.429 176.870 -0.254 0.000 1.085 76 L CA 2.922 57.580 54.840 -0.304 0.000 0.755 76 L CB -0.454 41.478 42.059 -0.211 0.000 0.904 76 L HN -0.357 7.593 8.230 -0.296 0.103 0.435 77 I N -0.190 120.237 120.570 -0.238 0.000 2.208 77 I HA -0.532 3.555 4.170 -0.137 0.000 0.245 77 I C 1.388 177.409 176.117 -0.161 0.000 1.097 77 I CA 3.862 65.058 61.300 -0.174 0.000 1.363 77 I CB -0.524 37.379 38.000 -0.162 0.000 1.051 77 I HN 0.001 7.973 8.210 -0.271 0.075 0.413 78 D N -0.117 120.162 120.400 -0.203 0.000 2.144 78 D HA -0.262 4.330 4.640 -0.080 0.000 0.199 78 D C 2.392 178.577 176.300 -0.193 0.000 0.984 78 D CA 3.937 57.843 54.000 -0.156 0.000 0.834 78 D CB -0.080 40.642 40.800 -0.130 0.000 0.955 78 D HN -0.160 7.968 8.370 -0.264 0.084 0.465 79 V N 0.500 120.240 119.914 -0.290 0.000 2.343 79 V HA -0.482 3.511 4.120 -0.211 0.000 0.247 79 V C 1.710 177.720 176.094 -0.140 0.000 1.051 79 V CA 4.486 66.647 62.300 -0.232 0.000 1.036 79 V CB -0.254 31.406 31.823 -0.271 0.000 0.654 79 V HN -0.397 7.480 8.190 -0.386 0.081 0.451 80 A N -0.105 122.637 122.820 -0.130 0.000 1.930 80 A HA -0.196 4.078 4.320 -0.075 0.000 0.217 80 A C 2.179 179.722 177.584 -0.067 0.000 1.175 80 A CA 2.755 54.740 52.037 -0.086 0.000 0.627 80 A CB -0.296 18.657 19.000 -0.080 0.000 0.815 80 A HN -0.199 7.785 8.150 -0.158 0.071 0.443 81 M N -3.097 116.461 119.600 -0.070 0.000 2.117 81 M HA -0.348 4.110 4.480 -0.038 0.000 0.262 81 M C 2.218 178.492 176.300 -0.042 0.000 1.065 81 M CA 1.710 56.982 55.300 -0.047 0.000 1.114 81 M CB -0.764 31.813 32.600 -0.039 0.000 1.361 81 M HN 0.188 8.244 8.290 -0.089 0.180 0.408 82 S N -3.347 112.320 115.700 -0.056 0.000 2.507 82 S HA -0.157 4.294 4.470 -0.033 0.000 0.235 82 S C 0.629 175.206 174.600 -0.038 0.000 0.988 82 S CA 0.712 58.884 58.200 -0.045 0.000 0.944 82 S CB 0.436 63.601 63.200 -0.059 0.000 0.762 82 S HN -0.019 8.055 8.310 -0.077 0.190 0.526 83 G N -0.189 108.586 108.800 -0.042 0.000 2.160 83 G HA2 -0.397 3.610 3.960 -0.033 0.000 0.244 83 G HA3 -0.397 3.547 3.960 -0.026 0.000 0.244 83 G C -0.774 174.106 174.900 -0.033 0.000 1.022 83 G CA -0.033 45.047 45.100 -0.033 0.000 0.741 83 G HN -0.725 7.332 8.290 -0.051 0.202 0.508 84 Q N -0.403 119.370 119.800 -0.045 0.000 2.245 84 Q HA 0.415 4.737 4.340 -0.029 0.000 0.256 84 Q C -2.212 173.762 176.000 -0.043 0.000 0.942 84 Q CA -3.172 52.607 55.803 -0.041 0.000 0.896 84 Q CB 0.725 29.435 28.738 -0.047 0.000 1.272 84 Q HN -0.285 7.926 8.270 -0.058 0.025 0.442 85 P HA -0.063 4.341 4.420 -0.027 0.000 0.271 85 P C -1.281 176.000 177.300 -0.032 0.000 1.216 85 P CA 0.183 63.267 63.100 -0.026 0.000 0.771 85 P CB 0.320 32.011 31.700 -0.014 0.000 0.864 86 L N 4.076 125.278 121.223 -0.035 0.000 2.395 86 L HA 0.371 4.681 4.340 -0.051 0.000 0.269 86 L C -1.090 175.769 176.870 -0.018 0.000 1.133 86 L CA -2.074 52.743 54.840 -0.038 0.000 0.812 86 L CB -0.340 41.693 42.059 -0.044 0.000 1.125 86 L HN 0.005 8.216 8.230 -0.032 0.000 0.452 87 P HA 0.294 4.719 4.420 0.009 0.000 0.277 87 P C -1.347 175.957 177.300 0.006 0.000 1.240 87 P CA -1.875 61.229 63.100 0.007 0.000 0.798 87 P CB -0.088 31.626 31.700 0.024 0.000 0.979 88 P HA 0.011 4.436 4.420 0.007 0.000 0.222 88 P C -0.598 176.710 177.300 0.014 0.000 1.153 88 P CA 0.896 64.003 63.100 0.010 0.000 0.798 88 P CB 0.323 32.030 31.700 0.011 0.000 0.796 89 V N -2.019 117.907 119.914 0.020 0.000 2.876 89 V HA 0.151 4.283 4.120 0.020 0.000 0.312 89 V C -0.828 175.287 176.094 0.036 0.000 1.085 89 V CA -2.110 60.204 62.300 0.025 0.000 0.945 89 V CB 2.327 34.166 31.823 0.026 0.000 1.017 89 V HN -0.731 7.446 8.190 0.022 0.026 0.428 90 L N 6.097 127.344 121.223 0.041 0.000 2.371 90 L HA 0.421 4.805 4.340 0.074 0.000 0.272 90 L C -2.046 174.879 176.870 0.091 0.000 1.124 90 L CA -1.030 53.851 54.840 0.068 0.000 0.816 90 L CB 0.495 42.589 42.059 0.059 0.000 1.129 90 L HN 0.289 8.538 8.230 0.031 0.000 0.448 91 P HA 0.465 4.936 4.420 0.085 0.000 0.284 91 P C -1.800 175.575 177.300 0.125 0.000 1.258 91 P CA -2.264 60.910 63.100 0.123 0.000 0.824 91 P CB 0.225 32.014 31.700 0.148 0.000 1.038 92 P HA -0.144 4.317 4.420 0.067 0.000 0.225 92 P C 1.420 178.754 177.300 0.056 0.000 1.148 92 P CA 1.929 65.065 63.100 0.060 0.000 0.779 92 P CB -0.065 31.653 31.700 0.030 0.000 0.780 93 E N -2.250 117.959 120.200 0.015 0.000 2.118 93 E HA -0.239 4.056 4.350 -0.092 0.000 0.195 93 E C 0.757 177.276 176.600 -0.137 0.000 0.992 93 E CA 2.726 59.047 56.400 -0.131 0.000 0.804 93 E CB -0.695 28.831 29.700 -0.290 0.000 0.741 93 E HN 0.700 9.021 8.360 0.031 0.058 0.458 94 Y N -5.171 115.269 120.300 0.233 0.000 2.584 94 Y HA 0.178 5.036 4.550 0.515 0.000 0.254 94 Y C -0.520 175.660 175.900 0.467 0.000 1.177 94 Y CA -1.436 56.894 58.100 0.384 0.000 1.216 94 Y CB 0.403 38.966 38.460 0.172 0.000 1.172 94 Y HN -0.460 7.826 8.280 0.232 0.133 0.529 95 I N 2.621 123.376 120.570 0.308 0.000 2.312 95 I HA 0.200 4.442 4.170 0.121 0.000 0.291 95 I C -2.222 173.827 176.117 -0.114 0.000 1.031 95 I CA -2.287 59.077 61.300 0.107 0.000 1.293 95 I CB 0.459 38.502 38.000 0.072 0.000 1.403 95 I HN -0.845 7.309 8.210 0.235 0.197 0.484 96 P HA 0.163 3.998 4.420 -0.975 0.000 0.269 96 P C -2.317 174.904 177.300 -0.132 0.000 1.215 96 P CA -1.268 61.522 63.100 -0.517 0.000 0.780 96 P CB -0.433 30.982 31.700 -0.475 0.000 0.898 97 P HA -0.101 4.251 4.420 -0.113 0.000 0.270 97 P C 0.129 177.311 177.300 -0.197 0.000 1.223 97 P CA 0.627 63.644 63.100 -0.139 0.000 0.785 97 P CB 0.492 32.102 31.700 -0.150 0.000 0.923 98 S N -2.227 113.333 115.700 -0.232 0.000 2.025 98 S HA -0.406 3.908 4.470 -0.260 0.000 0.231 98 S C 0.689 175.045 174.600 -0.407 0.000 1.075 98 S CA 3.086 61.061 58.200 -0.375 0.000 1.586 98 S CB -1.234 61.624 63.200 -0.570 0.000 2.055 98 S HN 0.492 8.705 8.310 -0.161 0.000 0.569 99 F N -0.718 119.167 119.950 -0.108 0.000 2.797 99 F HA -0.040 4.440 4.527 -0.078 0.000 0.302 99 F C -0.186 175.569 175.800 -0.075 0.000 1.130 99 F CA 0.784 58.728 58.000 -0.093 0.000 1.387 99 F CB 0.158 39.089 39.000 -0.115 0.000 1.107 99 F HN -0.423 7.640 8.300 -0.170 0.135 0.577 100 R N -1.956 118.569 120.500 0.042 0.000 2.310 100 R HA -0.038 4.327 4.340 0.043 0.000 0.202 100 R C -0.266 176.036 176.300 0.004 0.000 0.933 100 R CA 0.255 56.368 56.100 0.022 0.000 1.054 100 R CB -0.032 30.265 30.300 -0.005 0.000 0.985 100 R HN -0.314 7.850 8.270 -0.022 0.093 0.489 101 R N -0.270 120.223 120.500 -0.013 0.000 2.518 101 R HA 0.096 4.437 4.340 0.001 0.000 0.287 101 R C -2.042 174.246 176.300 -0.021 0.000 1.135 101 R CA 0.184 56.276 56.100 -0.015 0.000 0.967 101 R CB 1.524 31.807 30.300 -0.028 0.000 1.212 101 R HN -0.775 7.414 8.270 -0.029 0.063 0.422 102 V N 4.022 123.937 119.914 0.001 0.000 2.445 102 V HA 0.131 4.240 4.120 -0.018 0.000 0.283 102 V C -1.313 174.789 176.094 0.013 0.000 1.014 102 V CA 0.059 62.360 62.300 0.002 0.000 0.852 102 V CB 0.954 32.790 31.823 0.022 0.000 1.021 102 V HN 0.133 8.330 8.190 0.012 0.000 0.435 103 R N 7.517 128.023 120.500 0.011 0.000 2.521 103 R HA 0.341 4.699 4.340 0.031 0.000 0.295 103 R C -0.515 175.799 176.300 0.023 0.000 1.183 103 R CA -0.112 56.005 56.100 0.028 0.000 0.957 103 R CB 0.577 30.905 30.300 0.048 0.000 1.171 103 R HN 0.389 8.658 8.270 -0.002 0.000 0.494 104 L N -0.328 120.906 121.223 0.018 0.000 2.688 104 L HA 0.294 4.634 4.340 -0.001 0.000 0.234 104 L C -0.206 176.671 176.870 0.011 0.000 1.192 104 L CA 0.125 54.969 54.840 0.007 0.000 0.984 104 L CB 0.368 42.428 42.059 0.002 0.000 1.232 104 L HN 0.269 8.511 8.230 0.021 0.000 0.465 105 E N 0.508 120.729 120.200 0.035 0.000 2.266 105 E HA 0.238 4.575 4.350 -0.021 0.000 0.268 105 E C -1.222 175.444 176.600 0.109 0.000 0.879 105 E CA -0.316 56.102 56.400 0.029 0.000 0.762 105 E CB 1.875 31.594 29.700 0.031 0.000 1.199 105 E HN -0.489 7.788 8.360 0.049 0.113 0.422 106 H N 2.810 121.846 119.070 -0.057 0.000 3.540 106 H HA 0.189 4.862 4.556 0.195 0.000 0.259 106 H C -0.274 175.139 175.328 0.141 0.000 1.197 106 H CA -0.490 55.601 56.048 0.072 0.000 1.136 106 H CB 1.582 31.348 29.762 0.007 0.000 1.605 106 H HN 0.259 8.494 8.280 -0.074 0.000 0.657 107 H N 4.226 123.252 119.070 -0.073 0.000 3.286 107 H HA -0.117 4.398 4.556 -0.068 0.000 0.245 107 H C -1.191 173.889 175.328 -0.414 0.000 0.932 107 H CA 1.688 57.635 56.048 -0.169 0.000 1.407 107 H CB -1.397 28.285 29.762 -0.134 0.000 1.540 107 H HN -0.230 8.539 8.280 -0.139 -0.572 0.516 108 H N 3.030 122.082 119.070 -0.031 0.000 3.277 108 H HA 0.205 4.781 4.556 0.034 0.000 0.329 108 H C -0.935 174.408 175.328 0.025 0.000 1.034 108 H CA -0.084 55.946 56.048 -0.030 0.000 1.530 108 H CB 1.620 31.305 29.762 -0.129 0.000 1.837 108 H HN -0.031 8.281 8.280 0.054 0.000 0.493 109 H N 4.409 123.480 119.070 0.003 0.000 3.092 109 H HA 0.385 4.961 4.556 0.033 0.000 0.308 109 H C -0.961 174.233 175.328 -0.223 0.000 1.047 109 H CA 0.319 56.332 56.048 -0.059 0.000 1.466 109 H CB 0.303 30.013 29.762 -0.088 0.000 1.597 109 H HN 0.361 8.689 8.280 0.079 0.000 0.512 110 H N 4.006 123.056 119.070 -0.032 0.000 2.699 110 H HA 0.260 4.863 4.556 0.078 0.000 0.256 110 H C -1.497 173.864 175.328 0.055 0.000 1.376 110 H CA 0.550 56.618 56.048 0.033 0.000 1.549 110 H CB 0.378 30.172 29.762 0.053 0.000 1.686 110 H HN 0.486 8.737 8.280 -0.049 0.000 0.550 111 H N 0.000 119.047 119.070 -0.039 0.000 2.539 111 H HA 0.000 4.566 4.556 0.016 0.000 0.296 111 H CA 0.000 56.027 56.048 -0.035 0.000 1.023 111 H CB 0.000 29.723 29.762 -0.065 0.000 1.292 111 H HN 0.000 8.290 8.280 0.016 0.000 0.496