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 1irf_1_A DATA FIRST_RESID 2 DATA SEQUENCE PVERMRMRPW LEEQINSNTI PGLKWLNKEK KIFQIPWMHA ARHGWDVEKD DATA SEQUENCE APLFRNWAIH TGKHQPGIDK PDPKTWKANF RCAMNSLPDI EEVKDRSIKK DATA SEQUENCE GNNAFRVYRM LP 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 2 P HA 0.000 4.402 4.420 -0.030 0.000 0.216 2 P C 0.000 177.273 177.300 -0.044 0.000 1.155 2 P CA 0.000 63.081 63.100 -0.032 0.000 0.800 2 P CB 0.000 31.682 31.700 -0.031 0.000 0.726 3 V N 1.451 121.336 119.914 -0.047 0.000 2.219 3 V HA 0.419 4.494 4.120 -0.074 0.000 0.267 3 V C -1.191 174.864 176.094 -0.065 0.000 1.266 3 V CA -1.990 60.272 62.300 -0.062 0.000 1.270 3 V CB -1.598 30.190 31.823 -0.058 0.000 1.356 3 V HN 0.089 8.254 8.190 -0.040 0.000 0.490 4 E N 5.637 125.798 120.200 -0.064 0.000 2.322 4 E HA 0.224 4.543 4.350 -0.052 0.000 0.257 4 E C -0.676 175.871 176.600 -0.088 0.000 1.155 4 E CA -0.433 55.932 56.400 -0.059 0.000 0.936 4 E CB 1.149 30.828 29.700 -0.035 0.000 1.130 4 E HN -0.055 8.226 8.360 -0.061 0.043 0.465 5 R N 1.446 121.900 120.500 -0.075 0.000 2.494 5 R HA 0.240 4.480 4.340 -0.167 0.000 0.284 5 R C 0.127 176.394 176.300 -0.055 0.000 1.525 5 R CA -0.672 55.365 56.100 -0.104 0.000 1.460 5 R CB 0.059 30.301 30.300 -0.097 0.000 1.134 5 R HN 0.515 8.754 8.270 -0.053 0.000 0.592 6 M N 1.711 121.301 119.600 -0.017 0.000 2.374 6 M HA -0.253 4.259 4.480 0.054 0.000 0.264 6 M C -0.406 175.949 176.300 0.093 0.000 1.067 6 M CA 0.383 55.734 55.300 0.084 0.000 1.103 6 M CB -0.220 32.520 32.600 0.233 0.000 1.402 6 M HN 0.568 8.827 8.290 -0.051 0.000 0.444 7 R N -4.907 115.611 120.500 0.029 0.000 1.055 7 R HA -0.201 4.093 4.340 -0.077 0.000 0.428 7 R C -0.108 176.244 176.300 0.088 0.000 1.347 7 R CA 0.257 56.359 56.100 0.003 0.000 1.016 7 R CB -0.159 30.146 30.300 0.008 0.000 3.135 7 R HN -0.326 7.860 8.270 -0.065 0.045 0.511 8 M N 5.049 124.644 119.600 -0.008 0.000 2.086 8 M HA -0.337 4.210 4.480 0.111 0.000 0.261 8 M C 1.522 177.819 176.300 -0.005 0.000 1.067 8 M CA 4.259 59.550 55.300 -0.015 0.000 1.116 8 M CB 0.082 32.561 32.600 -0.202 0.000 1.348 8 M HN 0.403 8.631 8.290 -0.103 0.000 0.407 9 R N -1.939 118.555 120.500 -0.009 0.000 2.115 9 R HA -0.288 4.046 4.340 -0.009 0.000 0.239 9 R C -0.201 176.110 176.300 0.018 0.000 1.133 9 R CA 5.550 61.655 56.100 0.008 0.000 0.935 9 R CB -2.627 27.692 30.300 0.032 0.000 0.853 9 R HN 0.471 8.729 8.270 -0.018 0.000 0.433 10 P HA -0.046 4.390 4.420 0.025 0.000 0.218 10 P C 1.121 178.418 177.300 -0.006 0.000 1.152 10 P CA 2.164 65.277 63.100 0.022 0.000 0.826 10 P CB -0.356 31.358 31.700 0.023 0.000 0.790 11 W N 0.161 121.346 121.300 -0.192 0.000 2.321 11 W HA -0.413 4.072 4.660 -0.291 0.000 0.306 11 W C 1.314 177.624 176.519 -0.348 0.000 1.217 11 W CA 4.994 62.136 57.345 -0.337 0.000 1.257 11 W CB -0.106 28.980 29.460 -0.624 0.000 1.145 11 W HN -0.188 8.020 8.180 0.158 0.067 0.509 12 L N -2.328 118.885 121.223 -0.016 0.000 2.044 12 L HA -0.451 3.763 4.340 -0.211 0.000 0.205 12 L C 1.750 178.416 176.870 -0.340 0.000 1.075 12 L CA 3.870 58.562 54.840 -0.247 0.000 0.747 12 L CB -0.385 41.420 42.059 -0.424 0.000 0.903 12 L HN 0.537 8.785 8.230 0.036 0.003 0.435 13 E N -0.421 119.700 120.200 -0.131 0.000 2.130 13 E HA -0.485 4.168 4.350 0.505 0.000 0.196 13 E C 2.292 178.928 176.600 0.060 0.000 0.998 13 E CA 3.656 60.161 56.400 0.174 0.000 0.806 13 E CB -0.284 29.541 29.700 0.208 0.000 0.738 13 E HN -0.158 8.150 8.360 -0.087 0.000 0.459 14 E N -0.892 119.227 120.200 -0.135 0.000 2.008 14 E HA -0.350 3.939 4.350 -0.102 0.000 0.191 14 E C 2.276 178.698 176.600 -0.297 0.000 0.986 14 E CA 3.138 59.413 56.400 -0.209 0.000 0.807 14 E CB -0.068 29.436 29.700 -0.327 0.000 0.766 14 E HN 0.036 8.277 8.360 -0.179 0.012 0.450 15 Q N -1.044 118.446 119.800 -0.516 0.000 2.096 15 Q HA -0.323 3.741 4.340 -0.461 0.000 0.208 15 Q C 3.033 178.841 176.000 -0.321 0.000 0.993 15 Q CA 2.628 58.133 55.803 -0.496 0.000 0.862 15 Q CB -0.408 27.933 28.738 -0.661 0.000 0.915 15 Q HN -0.207 7.654 8.270 -0.681 0.000 0.416 16 I N -1.237 119.111 120.570 -0.369 0.000 2.179 16 I HA -0.521 3.426 4.170 -0.370 0.000 0.242 16 I C 2.383 178.399 176.117 -0.169 0.000 1.088 16 I CA 3.794 64.827 61.300 -0.444 0.000 1.357 16 I CB -0.338 37.010 38.000 -1.086 0.000 1.051 16 I HN 0.585 8.429 8.210 -0.421 0.113 0.409 17 N N -0.380 118.361 118.700 0.067 0.000 2.084 17 N HA -0.203 4.761 4.740 0.374 0.000 0.190 17 N C 1.690 177.227 175.510 0.044 0.000 1.030 17 N CA 2.664 55.837 53.050 0.204 0.000 0.849 17 N CB 0.076 38.674 38.487 0.186 0.000 1.012 17 N HN -0.321 8.098 8.380 0.066 0.000 0.423 18 S N -2.052 113.620 115.700 -0.046 0.000 2.428 18 S HA -0.152 4.292 4.470 -0.043 0.000 0.230 18 S C -0.652 173.910 174.600 -0.063 0.000 1.014 18 S CA 2.453 60.611 58.200 -0.069 0.000 0.957 18 S CB 0.643 63.768 63.200 -0.125 0.000 0.784 18 S HN 0.107 8.253 8.310 -0.086 0.113 0.499 19 N N -1.486 117.166 118.700 -0.080 0.000 2.699 19 N HA -0.295 4.394 4.740 -0.085 0.000 0.257 19 N C -0.121 175.346 175.510 -0.070 0.000 1.077 19 N CA 0.785 53.794 53.050 -0.068 0.000 0.702 19 N CB -0.807 37.663 38.487 -0.029 0.000 0.886 19 N HN -0.131 8.052 8.380 -0.105 0.134 0.549 20 T N -1.298 113.198 114.554 -0.097 0.000 2.985 20 T HA -0.075 4.236 4.350 -0.064 0.000 0.266 20 T C -0.183 174.490 174.700 -0.046 0.000 1.076 20 T CA 1.783 63.837 62.100 -0.077 0.000 1.135 20 T CB 0.634 69.438 68.868 -0.107 0.000 0.890 20 T HN -0.411 7.750 8.240 -0.131 0.000 0.480 21 I N 1.701 122.242 120.570 -0.048 0.000 2.377 21 I HA 0.421 4.584 4.170 -0.012 0.000 0.293 21 I C -2.174 173.925 176.117 -0.029 0.000 0.987 21 I CA -4.855 56.429 61.300 -0.027 0.000 1.185 21 I CB 0.085 38.069 38.000 -0.026 0.000 1.341 21 I HN -0.548 7.620 8.210 -0.070 0.000 0.455 22 P HA -0.019 4.395 4.420 -0.011 0.000 0.252 22 P C -1.087 176.210 177.300 -0.006 0.000 1.694 22 P CA 0.379 63.477 63.100 -0.005 0.000 1.163 22 P CB -1.381 30.325 31.700 0.010 0.000 1.934 23 G N 0.871 109.648 108.800 -0.039 0.000 3.611 23 G HA2 -0.184 3.717 3.960 -0.098 0.000 0.217 23 G HA3 -0.184 3.750 3.960 -0.042 0.000 0.217 23 G C -2.094 172.714 174.900 -0.153 0.000 1.023 23 G CA 0.465 45.514 45.100 -0.085 0.000 0.887 23 G HN 0.360 8.592 8.290 -0.048 0.029 0.420 24 L N 4.611 125.771 121.223 -0.105 0.000 2.360 24 L HA 0.981 5.471 4.340 -0.106 -0.213 0.276 24 L C -1.918 174.885 176.870 -0.112 0.000 1.121 24 L CA -0.183 54.595 54.840 -0.103 0.000 0.845 24 L CB 0.337 42.343 42.059 -0.088 0.000 1.143 24 L HN -0.744 7.441 8.230 -0.075 0.000 0.452 25 K N 0.383 120.714 120.400 -0.114 0.000 2.772 25 K HA 0.411 4.606 4.320 -0.210 0.000 0.292 25 K C -1.795 174.759 176.600 -0.077 0.000 1.049 25 K CA -1.172 55.039 56.287 -0.125 0.000 0.846 25 K CB 1.470 33.945 32.500 -0.043 0.000 1.514 25 K HN 0.604 8.699 8.250 -0.084 0.104 0.373 26 W N 0.177 121.537 121.300 0.100 0.000 2.368 26 W HA 0.111 5.055 4.660 0.209 -0.159 0.316 26 W C 1.311 177.874 176.519 0.073 0.000 1.375 26 W CA 0.463 57.883 57.345 0.125 0.000 1.261 26 W CB -0.289 29.224 29.460 0.090 0.000 1.298 26 W HN 0.454 8.693 8.180 0.099 0.000 0.539 27 L N 4.586 125.995 121.223 0.311 0.000 2.209 27 L HA -0.055 4.367 4.340 0.136 0.000 0.207 27 L C 0.585 177.566 176.870 0.185 0.000 1.094 27 L CA 1.388 56.337 54.840 0.181 0.000 0.790 27 L CB 0.018 42.152 42.059 0.126 0.000 0.932 27 L HN 0.563 8.897 8.230 0.354 0.108 0.447 28 N N -1.786 117.056 118.700 0.237 0.000 2.725 28 N HA 0.214 5.018 4.740 0.106 0.000 0.248 28 N C -0.401 175.174 175.510 0.110 0.000 1.402 28 N CA -0.304 52.833 53.050 0.145 0.000 0.766 28 N CB 1.147 39.699 38.487 0.109 0.000 1.223 28 N HN -0.530 8.056 8.380 0.344 0.000 0.515 29 K N 4.394 124.821 120.400 0.045 0.000 2.211 29 K HA -0.347 3.580 4.320 -0.654 0.000 0.204 29 K C 1.579 177.986 176.600 -0.322 0.000 1.047 29 K CA 2.809 58.882 56.287 -0.356 0.000 0.935 29 K CB -0.295 31.939 32.500 -0.443 0.000 0.728 29 K HN 0.546 8.865 8.250 0.116 0.000 0.452 30 E N -0.101 120.011 120.200 -0.147 0.000 2.058 30 E HA -0.235 4.032 4.350 -0.139 0.000 0.194 30 E C 0.878 177.416 176.600 -0.104 0.000 0.997 30 E CA 2.760 59.091 56.400 -0.114 0.000 0.801 30 E CB -0.841 28.826 29.700 -0.055 0.000 0.746 30 E HN 0.575 8.861 8.360 -0.081 0.026 0.450 31 K N -2.712 117.654 120.400 -0.057 0.000 2.417 31 K HA 0.117 4.421 4.320 -0.027 0.000 0.196 31 K C -1.702 174.892 176.600 -0.010 0.000 1.023 31 K CA -0.979 55.297 56.287 -0.018 0.000 1.122 31 K CB 0.438 32.953 32.500 0.026 0.000 0.850 31 K HN -0.641 7.590 8.250 -0.031 0.000 0.521 32 K N -3.812 116.515 120.400 -0.123 0.000 3.239 32 K HA -0.420 3.422 4.320 -0.879 -0.049 0.270 32 K C -2.171 174.697 176.600 0.446 0.000 1.083 32 K CA 0.375 56.549 56.287 -0.188 0.000 0.782 32 K CB -1.921 30.530 32.500 -0.081 0.000 1.290 32 K HN -0.319 7.646 8.250 -0.203 0.164 0.474 33 I N -0.976 119.916 120.570 0.537 0.000 2.330 33 I HA 0.188 4.750 4.170 0.495 -0.095 0.289 33 I C -0.955 175.619 176.117 0.761 0.000 1.001 33 I CA -0.990 60.644 61.300 0.556 0.000 1.193 33 I CB 0.719 38.887 38.000 0.279 0.000 1.345 33 I HN -0.154 8.136 8.210 0.350 0.130 0.461 34 F N 6.357 126.520 119.950 0.354 0.000 2.532 34 F HA 0.825 5.478 4.527 -0.039 -0.149 0.321 34 F C -2.680 173.147 175.800 0.044 0.000 1.089 34 F CA -3.205 54.733 58.000 -0.104 0.000 0.926 34 F CB 3.965 42.390 39.000 -0.959 0.000 1.168 34 F HN 0.985 9.507 8.300 0.371 0.000 0.459 35 Q N 3.866 123.635 119.800 -0.052 0.000 2.353 35 Q HA 0.591 5.031 4.340 -0.048 -0.129 0.268 35 Q C -2.049 173.982 176.000 0.051 0.000 1.045 35 Q CA -1.691 54.085 55.803 -0.046 0.000 0.811 35 Q CB 4.682 33.346 28.738 -0.124 0.000 1.305 35 Q HN 1.032 9.197 8.270 0.014 0.113 0.447 36 I N 4.766 125.497 120.570 0.268 0.000 2.693 36 I HA 0.493 4.635 4.170 -0.047 0.000 0.303 36 I C -2.262 174.003 176.117 0.248 0.000 1.025 36 I CA -3.018 58.315 61.300 0.056 0.000 1.086 36 I CB 2.791 40.564 38.000 -0.377 0.000 1.268 36 I HN 0.589 9.130 8.210 0.551 0.000 0.440 37 P HA 0.170 5.008 4.420 0.696 0.000 0.220 37 P C -0.783 176.878 177.300 0.602 0.000 1.154 37 P CA 0.462 63.816 63.100 0.423 0.000 0.830 37 P CB 0.438 32.271 31.700 0.221 0.000 0.803 38 W N -3.715 117.662 121.300 0.128 0.000 3.078 38 W HA -0.403 4.257 4.660 -0.000 0.000 0.320 38 W C -1.155 175.389 176.519 0.041 0.000 0.133 38 W CA 0.499 57.890 57.345 0.077 0.000 0.459 38 W CB -2.060 27.496 29.460 0.161 0.000 2.859 38 W HN -0.345 7.855 8.180 -0.335 -0.221 0.416 39 M N -2.959 116.738 119.600 0.163 0.000 3.179 39 M HA 0.139 4.627 4.480 0.014 0.000 0.267 39 M C -0.284 176.058 176.300 0.070 0.000 1.212 39 M CA -1.027 54.262 55.300 -0.018 0.000 1.105 39 M CB -1.345 31.064 32.600 -0.319 0.000 1.211 39 M HN -0.131 8.290 8.290 0.218 0.000 0.541 40 H N 0.823 119.964 119.070 0.118 0.000 2.431 40 H HA -0.405 4.199 4.556 0.079 0.000 0.297 40 H C 1.273 176.644 175.328 0.072 0.000 1.115 40 H CA 4.250 60.351 56.048 0.089 0.000 1.277 40 H CB 0.337 30.151 29.762 0.087 0.000 1.372 40 H HN -0.340 8.110 8.280 0.416 0.080 0.516 41 A N -1.820 121.107 122.820 0.178 0.000 1.826 41 A HA -0.128 4.275 4.320 0.139 0.000 0.214 41 A C -0.895 176.792 177.584 0.171 0.000 1.212 41 A CA 2.246 54.370 52.037 0.144 0.000 0.605 41 A CB -0.286 18.788 19.000 0.122 0.000 0.861 41 A HN 0.238 8.464 8.150 0.183 0.034 0.447 42 A N -2.929 119.986 122.820 0.158 0.000 2.391 42 A HA 0.241 4.919 4.320 0.596 0.000 0.316 42 A C -0.297 177.316 177.584 0.048 0.000 1.381 42 A CA -0.631 51.557 52.037 0.252 0.000 0.998 42 A CB -0.356 18.686 19.000 0.070 0.000 1.147 42 A HN -0.582 7.620 8.150 0.087 0.000 0.545 43 R N 2.890 123.511 120.500 0.201 0.000 2.316 43 R HA -0.208 4.128 4.340 -0.007 0.000 0.202 43 R C 0.502 176.857 176.300 0.090 0.000 1.029 43 R CA 2.410 58.576 56.100 0.110 0.000 1.018 43 R CB -0.186 30.220 30.300 0.178 0.000 0.888 43 R HN 0.409 8.901 8.270 0.369 0.000 0.471 44 H N -4.339 114.564 119.070 -0.280 0.000 3.287 44 H HA 0.083 4.433 4.556 -0.342 0.000 0.151 44 H C -0.296 174.455 175.328 -0.963 0.000 1.116 44 H CA 0.711 56.420 56.048 -0.564 0.000 1.132 44 H CB 3.571 33.047 29.762 -0.477 0.000 1.219 44 H HN -0.117 8.046 8.280 -0.075 0.072 0.361 45 G N -2.378 105.396 108.800 -1.710 0.000 3.743 45 G HA2 0.050 3.554 3.960 -0.760 0.000 0.289 45 G HA3 0.050 3.519 3.960 -0.818 0.000 0.289 45 G C -2.405 171.914 174.900 -0.968 0.000 2.097 45 G CA -0.149 44.284 45.100 -1.112 0.000 0.624 45 G HN -0.231 6.101 8.290 -3.263 0.000 0.402 46 W N 0.279 121.553 121.300 -0.043 0.000 4.500 46 W HA 0.206 4.849 4.660 -0.029 0.000 0.166 46 W C -0.380 176.117 176.519 -0.037 0.000 3.462 46 W CA 0.229 57.555 57.345 -0.032 0.000 1.183 46 W CB 0.672 30.119 29.460 -0.022 0.000 2.096 46 W HN -0.427 7.322 8.180 -0.719 0.000 0.378 47 D N 2.753 123.347 120.400 0.323 0.000 2.982 47 D HA -0.076 4.631 4.640 0.111 0.000 0.238 47 D C -1.134 175.192 176.300 0.043 0.000 1.168 47 D CA 1.020 55.110 54.000 0.151 0.000 0.947 47 D CB -1.377 39.524 40.800 0.167 0.000 1.147 47 D HN 0.186 8.922 8.370 0.610 0.000 0.450 48 V N 0.184 120.067 119.914 -0.051 0.000 2.854 48 V HA 0.108 4.132 4.120 -0.159 0.000 0.366 48 V C -1.531 174.479 176.094 -0.139 0.000 1.322 48 V CA -0.990 61.206 62.300 -0.173 0.000 1.243 48 V CB 0.338 31.956 31.823 -0.340 0.000 1.337 48 V HN -0.218 7.846 8.190 -0.039 0.103 0.585 49 E N -1.184 118.984 120.200 -0.055 0.000 2.400 49 E HA -0.066 4.268 4.350 -0.028 0.000 0.195 49 E C 0.357 176.952 176.600 -0.008 0.000 1.012 49 E CA 1.071 57.457 56.400 -0.023 0.000 0.875 49 E CB -0.298 29.406 29.700 0.006 0.000 0.859 49 E HN 0.017 8.301 8.360 -0.025 0.061 0.498 50 K N -0.447 119.947 120.400 -0.011 0.000 2.032 50 K HA -0.239 4.093 4.320 0.020 0.000 0.209 50 K C 0.219 176.822 176.600 0.004 0.000 1.048 50 K CA 2.768 59.060 56.287 0.009 0.000 0.927 50 K CB -0.072 32.445 32.500 0.029 0.000 0.712 50 K HN 0.016 8.217 8.250 -0.019 0.038 0.441 51 D N -4.251 116.140 120.400 -0.015 0.000 2.479 51 D HA 0.071 4.734 4.640 0.039 0.000 0.218 51 D C 0.167 176.559 176.300 0.154 0.000 1.177 51 D CA 0.349 54.377 54.000 0.047 0.000 0.830 51 D CB 0.362 41.159 40.800 -0.005 0.000 1.014 51 D HN -0.127 8.206 8.370 -0.062 0.000 0.503 52 A N 1.472 124.318 122.820 0.043 0.000 1.978 52 A HA -0.123 4.243 4.320 0.076 0.000 0.220 52 A C -0.704 176.973 177.584 0.155 0.000 1.170 52 A CA 4.345 56.426 52.037 0.072 0.000 0.636 52 A CB -2.058 16.946 19.000 0.006 0.000 0.810 52 A HN 0.321 8.281 8.150 -0.011 0.184 0.448 53 P HA -0.129 4.372 4.420 0.134 0.000 0.218 53 P C 1.137 178.580 177.300 0.238 0.000 1.149 53 P CA 2.466 65.656 63.100 0.151 0.000 0.817 53 P CB -0.444 31.322 31.700 0.110 0.000 0.785 54 L N -1.135 120.261 121.223 0.288 0.000 2.056 54 L HA -0.232 4.527 4.340 0.699 0.000 0.202 54 L C 2.005 179.052 176.870 0.296 0.000 1.086 54 L CA 3.020 58.142 54.840 0.470 0.000 0.758 54 L CB -0.284 42.044 42.059 0.448 0.000 0.912 54 L HN -0.759 7.494 8.230 0.232 0.116 0.446 55 F N -1.678 118.219 119.950 -0.089 0.000 2.082 55 F HA -0.516 3.632 4.527 -0.631 0.000 0.298 55 F C 2.391 178.171 175.800 -0.035 0.000 1.091 55 F CA 4.024 61.877 58.000 -0.245 0.000 1.230 55 F CB -0.162 38.725 39.000 -0.187 0.000 0.983 55 F HN 0.134 8.591 8.300 0.261 0.000 0.485 56 R N -2.131 118.517 120.500 0.246 0.000 2.075 56 R HA -0.376 4.022 4.340 0.098 0.000 0.232 56 R C 2.018 178.186 176.300 -0.220 0.000 1.126 56 R CA 3.096 59.221 56.100 0.041 0.000 0.963 56 R CB -0.270 30.114 30.300 0.140 0.000 0.858 56 R HN 0.494 8.793 8.270 0.272 0.134 0.435 57 N N 0.225 118.949 118.700 0.039 0.000 2.272 57 N HA -0.274 4.438 4.740 -0.048 0.000 0.185 57 N C 1.707 177.171 175.510 -0.077 0.000 1.014 57 N CA 2.849 55.913 53.050 0.023 0.000 0.870 57 N CB -0.945 37.674 38.487 0.220 0.000 0.975 57 N HN -0.635 7.771 8.380 0.167 0.074 0.433 58 W N -0.047 120.990 121.300 -0.438 0.000 2.290 58 W HA -0.491 3.866 4.660 -0.505 0.000 0.318 58 W C 2.064 178.287 176.519 -0.494 0.000 1.248 58 W CA 3.359 60.417 57.345 -0.479 0.000 1.263 58 W CB -0.280 28.950 29.460 -0.384 0.000 1.147 58 W HN -0.023 8.290 8.180 0.442 0.132 0.494 59 A N -1.780 120.731 122.820 -0.516 0.000 1.908 59 A HA -0.336 3.807 4.320 -0.294 0.000 0.218 59 A C 1.633 179.068 177.584 -0.248 0.000 1.181 59 A CA 3.215 54.935 52.037 -0.529 0.000 0.627 59 A CB -0.644 17.649 19.000 -1.178 0.000 0.818 59 A HN -0.186 7.508 8.150 -0.758 0.001 0.445 60 I N -2.774 117.653 120.570 -0.239 0.000 2.494 60 I HA -0.010 4.102 4.170 -0.096 0.000 0.250 60 I C 2.979 179.001 176.117 -0.159 0.000 1.112 60 I CA 0.876 62.099 61.300 -0.128 0.000 1.438 60 I CB -0.963 36.999 38.000 -0.063 0.000 1.111 60 I HN -0.435 7.491 8.210 -0.312 0.097 0.431 61 H N 2.413 121.289 119.070 -0.323 0.000 2.357 61 H HA -0.240 4.140 4.556 -0.294 0.000 0.301 61 H C 1.007 176.042 175.328 -0.488 0.000 1.082 61 H CA 3.816 59.591 56.048 -0.456 0.000 1.342 61 H CB 0.636 29.872 29.762 -0.877 0.000 1.389 61 H HN 0.841 8.899 8.280 -0.165 0.124 0.511 62 T N -5.331 108.740 114.554 -0.805 0.000 3.219 62 T HA -0.044 3.734 4.350 -0.955 0.000 0.249 62 T C 0.589 175.049 174.700 -0.399 0.000 1.099 62 T CA -0.842 60.817 62.100 -0.736 0.000 0.988 62 T CB -0.255 68.244 68.868 -0.616 0.000 0.999 62 T HN -0.285 7.470 8.240 -0.594 0.128 0.550 63 G N 1.188 109.803 108.800 -0.309 0.000 2.370 63 G HA2 -0.367 3.504 3.960 -0.148 0.000 0.293 63 G HA3 -0.367 3.487 3.960 -0.176 0.000 0.293 63 G C -0.488 174.343 174.900 -0.114 0.000 0.992 63 G CA 0.953 45.945 45.100 -0.180 0.000 1.247 63 G HN -0.604 7.272 8.290 -0.337 0.212 0.505 64 K N -0.996 119.363 120.400 -0.069 0.000 2.493 64 K HA 0.037 4.365 4.320 0.013 0.000 0.201 64 K C -1.160 175.520 176.600 0.133 0.000 1.355 64 K CA 0.037 56.343 56.287 0.031 0.000 0.953 64 K CB 3.164 35.705 32.500 0.068 0.000 1.316 64 K HN 0.356 8.441 8.250 -0.090 0.111 0.522 65 H N 0.060 119.160 119.070 0.050 0.000 2.690 65 H HA 0.191 4.832 4.556 0.142 0.000 0.368 65 H C -2.191 173.176 175.328 0.064 0.000 1.150 65 H CA -1.002 55.129 56.048 0.139 0.000 1.174 65 H CB 2.913 32.902 29.762 0.378 0.000 1.684 65 H HN -0.191 8.030 8.280 0.110 0.125 0.538 66 Q N 2.460 121.717 119.800 -0.906 0.000 2.330 66 Q HA 0.384 4.531 4.340 -0.323 0.000 0.269 66 Q C -2.383 173.219 176.000 -0.664 0.000 1.022 66 Q CA -3.688 51.776 55.803 -0.566 0.000 0.796 66 Q CB 2.928 31.510 28.738 -0.261 0.000 1.271 66 Q HN 0.393 8.103 8.270 -0.933 0.000 0.450 67 P HA -0.028 4.559 4.420 0.278 0.000 0.274 67 P C -0.019 177.295 177.300 0.022 0.000 1.291 67 P CA 0.538 63.690 63.100 0.086 0.000 0.815 67 P CB -0.570 31.222 31.700 0.155 0.000 0.897 68 G N 3.883 112.706 108.800 0.037 0.000 2.231 68 G HA2 -0.320 3.665 3.960 0.041 0.000 0.206 68 G HA3 -0.320 3.648 3.960 0.014 0.000 0.206 68 G C -0.668 174.232 174.900 0.001 0.000 0.996 68 G CA 0.075 45.189 45.100 0.023 0.000 0.645 68 G HN 0.302 8.640 8.290 0.079 0.000 0.498 69 I N -0.325 120.224 120.570 -0.034 0.000 3.739 69 I HA 0.219 4.381 4.170 -0.013 0.000 0.272 69 I C -0.683 175.423 176.117 -0.018 0.000 1.167 69 I CA 0.993 62.273 61.300 -0.034 0.000 1.386 69 I CB 1.963 39.927 38.000 -0.060 0.000 1.490 69 I HN -0.546 7.555 8.210 -0.077 0.063 0.452 70 D N -0.809 119.560 120.400 -0.051 0.000 2.592 70 D HA 0.249 4.922 4.640 0.056 0.000 0.259 70 D C -1.755 174.681 176.300 0.227 0.000 1.144 70 D CA -1.406 52.625 54.000 0.052 0.000 1.080 70 D CB 3.117 43.944 40.800 0.044 0.000 1.225 70 D HN -0.448 7.820 8.370 -0.170 0.000 0.619 71 K N -0.812 119.745 120.400 0.263 0.000 2.234 71 K HA 0.246 4.687 4.320 0.203 0.000 0.282 71 K C -1.603 175.120 176.600 0.206 0.000 1.039 71 K CA -2.196 54.221 56.287 0.216 0.000 0.928 71 K CB 0.034 32.572 32.500 0.064 0.000 1.039 71 K HN -0.011 8.358 8.250 0.198 0.000 0.470 72 P HA -0.127 3.625 4.420 -1.112 0.000 0.237 72 P C -1.171 175.626 177.300 -0.838 0.000 1.788 72 P CA -0.776 61.992 63.100 -0.553 0.000 1.061 72 P CB -1.271 30.336 31.700 -0.155 0.000 1.967 73 D N 3.431 123.282 120.400 -0.916 0.000 2.365 73 D HA 0.170 4.386 4.640 -0.707 0.000 0.237 73 D C 0.163 175.387 176.300 -1.792 0.000 1.190 73 D CA -3.047 50.376 54.000 -0.963 0.000 0.867 73 D CB 1.819 42.314 40.800 -0.509 0.000 1.050 73 D HN -0.487 7.508 8.370 -0.557 0.041 0.491 74 P HA -0.011 3.814 4.420 -0.992 0.000 0.227 74 P C 0.917 177.936 177.300 -0.469 0.000 1.161 74 P CA 1.030 63.594 63.100 -0.893 0.000 0.788 74 P CB 0.648 32.114 31.700 -0.390 0.000 0.822 75 K N -1.378 118.742 120.400 -0.467 0.000 2.020 75 K HA -0.310 3.790 4.320 -0.366 0.000 0.212 75 K C 2.378 178.838 176.600 -0.233 0.000 1.050 75 K CA 3.780 59.863 56.287 -0.340 0.000 0.929 75 K CB -0.798 31.528 32.500 -0.291 0.000 0.714 75 K HN -0.452 7.568 8.250 -0.520 -0.083 0.443 76 T N 0.693 115.112 114.554 -0.226 0.000 2.821 76 T HA -0.177 4.159 4.350 -0.024 0.000 0.267 76 T C 1.678 176.476 174.700 0.164 0.000 1.046 76 T CA 3.513 65.588 62.100 -0.042 0.000 1.139 76 T CB -0.618 68.238 68.868 -0.021 0.000 0.871 76 T HN 0.215 8.644 8.240 -0.348 -0.397 0.454 77 W N 0.911 122.232 121.300 0.035 0.000 2.342 77 W HA -0.328 4.416 4.660 0.140 0.000 0.297 77 W C 1.706 178.337 176.519 0.187 0.000 1.213 77 W CA 1.202 58.613 57.345 0.110 0.000 1.251 77 W CB -1.811 27.709 29.460 0.101 0.000 1.136 77 W HN -0.573 7.391 8.180 -0.228 0.080 0.526 78 K N -0.573 120.033 120.400 0.343 0.000 2.032 78 K HA -0.481 4.281 4.320 0.736 0.000 0.209 78 K C 2.091 178.913 176.600 0.369 0.000 1.048 78 K CA 3.515 60.014 56.287 0.353 0.000 0.927 78 K CB -0.286 32.171 32.500 -0.071 0.000 0.712 78 K HN -0.147 8.102 8.250 0.168 0.102 0.441 79 A N -2.119 120.817 122.820 0.193 0.000 1.902 79 A HA -0.283 4.136 4.320 0.164 0.000 0.217 79 A C 2.164 179.882 177.584 0.223 0.000 1.181 79 A CA 2.984 55.123 52.037 0.171 0.000 0.623 79 A CB -0.880 18.179 19.000 0.097 0.000 0.818 79 A HN -0.621 7.528 8.150 0.118 0.071 0.443 80 N N -0.732 118.120 118.700 0.253 0.000 2.094 80 N HA -0.380 4.500 4.740 0.232 0.000 0.191 80 N C 2.060 177.754 175.510 0.307 0.000 1.023 80 N CA 3.782 57.007 53.050 0.291 0.000 0.857 80 N CB -0.037 38.689 38.487 0.398 0.000 1.013 80 N HN -0.131 8.339 8.380 0.268 0.071 0.426 81 F N 0.461 120.358 119.950 -0.089 0.000 2.095 81 F HA -0.339 4.110 4.527 -0.129 0.000 0.298 81 F C 1.665 177.516 175.800 0.085 0.000 1.104 81 F CA 4.056 61.836 58.000 -0.367 0.000 1.232 81 F CB 0.051 38.253 39.000 -1.330 0.000 0.987 81 F HN -0.234 8.152 8.300 0.155 0.007 0.475 82 R N -1.374 119.380 120.500 0.422 0.000 2.096 82 R HA -0.401 4.198 4.340 0.433 0.000 0.235 82 R C 2.362 178.816 176.300 0.257 0.000 1.127 82 R CA 3.208 59.518 56.100 0.350 0.000 0.968 82 R CB -0.893 29.554 30.300 0.246 0.000 0.861 82 R HN -0.633 7.791 8.270 0.385 0.076 0.440 83 C N -1.763 117.664 119.300 0.211 0.000 2.413 83 C HA -0.298 4.241 4.460 0.133 0.000 0.276 83 C C 2.097 177.172 174.990 0.142 0.000 1.248 83 C CA 4.551 63.660 59.018 0.151 0.000 1.742 83 C CB -0.611 27.201 27.740 0.121 0.000 2.017 83 C HN -0.166 8.198 8.230 0.222 0.000 0.481 84 A N 0.287 123.199 122.820 0.154 0.000 1.940 84 A HA -0.265 4.081 4.320 0.043 0.000 0.219 84 A C 2.079 179.759 177.584 0.159 0.000 1.176 84 A CA 3.308 55.404 52.037 0.098 0.000 0.631 84 A CB -0.553 18.472 19.000 0.042 0.000 0.814 84 A HN -0.446 7.818 8.150 0.198 0.005 0.446 85 M N -5.042 114.702 119.600 0.241 0.000 2.213 85 M HA -0.193 4.478 4.480 0.317 0.000 0.263 85 M C 0.691 177.162 176.300 0.286 0.000 1.062 85 M CA 1.127 56.620 55.300 0.321 0.000 1.105 85 M CB -1.327 31.516 32.600 0.406 0.000 1.385 85 M HN -0.595 7.761 8.290 0.281 0.103 0.417 86 N N -2.350 116.471 118.700 0.202 0.000 2.383 86 N HA 0.055 4.887 4.740 0.153 0.000 0.192 86 N C -0.244 175.339 175.510 0.122 0.000 1.141 86 N CA 0.506 53.646 53.050 0.149 0.000 0.851 86 N CB 0.377 38.934 38.487 0.117 0.000 0.976 86 N HN -0.444 7.928 8.380 0.194 0.124 0.465 87 S N -0.289 115.488 115.700 0.128 0.000 2.694 87 S HA 0.235 4.751 4.470 0.076 0.000 0.286 87 S C -1.523 173.142 174.600 0.108 0.000 1.080 87 S CA -0.819 57.435 58.200 0.091 0.000 0.953 87 S CB 1.240 64.473 63.200 0.056 0.000 1.313 87 S HN -0.477 7.702 8.310 0.155 0.224 0.555 88 L N -2.757 118.514 121.223 0.081 0.000 3.443 88 L HA -0.179 4.203 4.340 0.070 0.000 0.564 88 L C -1.563 175.377 176.870 0.118 0.000 1.010 88 L CA -0.096 54.801 54.840 0.095 0.000 1.131 88 L CB -1.677 40.452 42.059 0.115 0.000 1.030 88 L HN 0.276 8.538 8.230 0.054 0.000 0.641 89 P HA -0.031 4.446 4.420 0.095 0.000 0.277 89 P C -1.477 175.883 177.300 0.099 0.000 1.617 89 P CA 0.589 63.742 63.100 0.089 0.000 0.829 89 P CB -1.470 30.268 31.700 0.064 0.000 1.774 90 D N -3.836 116.644 120.400 0.133 0.000 2.567 90 D HA 0.056 4.769 4.640 0.121 0.000 0.268 90 D C -1.263 175.163 176.300 0.211 0.000 1.448 90 D CA -0.356 53.732 54.000 0.147 0.000 0.811 90 D CB 0.783 41.665 40.800 0.137 0.000 1.192 90 D HN 0.528 8.858 8.370 0.153 0.131 0.488 91 I N -2.777 117.940 120.570 0.245 0.000 2.412 91 I HA 0.752 5.392 4.170 0.388 -0.237 0.296 91 I C -1.919 174.340 176.117 0.237 0.000 0.987 91 I CA -2.054 59.459 61.300 0.355 0.000 1.180 91 I CB 2.833 41.145 38.000 0.519 0.000 1.340 91 I HN -0.600 7.738 8.210 0.214 0.000 0.455 92 E N 6.881 127.165 120.200 0.139 0.000 2.186 92 E HA 0.322 4.653 4.350 -0.032 0.000 0.255 92 E C -1.314 175.075 176.600 -0.351 0.000 0.881 92 E CA -1.993 54.378 56.400 -0.049 0.000 0.752 92 E CB 2.711 32.401 29.700 -0.016 0.000 1.176 92 E HN 0.275 8.715 8.360 0.185 0.031 0.421 93 E N 6.757 126.581 120.200 -0.625 0.000 2.289 93 E HA 0.208 3.613 4.350 -1.844 -0.161 0.278 93 E C -1.241 175.032 176.600 -0.545 0.000 1.032 93 E CA -0.369 55.298 56.400 -1.222 0.000 0.854 93 E CB 0.692 29.568 29.700 -1.374 0.000 1.046 93 E HN 0.415 8.553 8.360 -0.370 0.000 0.409 94 V N 6.475 126.129 119.914 -0.432 0.000 2.445 94 V HA 0.181 4.193 4.120 -0.181 0.000 0.283 94 V C -1.209 174.809 176.094 -0.126 0.000 1.014 94 V CA -0.544 61.635 62.300 -0.202 0.000 0.852 94 V CB 2.568 34.316 31.823 -0.125 0.000 1.021 94 V HN 0.824 8.602 8.190 -0.517 0.101 0.435 95 K N 3.759 124.088 120.400 -0.117 0.000 2.440 95 K HA 0.181 4.652 4.320 -0.051 -0.182 0.206 95 K C -0.696 175.850 176.600 -0.089 0.000 1.025 95 K CA -0.944 55.294 56.287 -0.081 0.000 1.135 95 K CB 0.765 33.230 32.500 -0.057 0.000 0.856 95 K HN 0.288 8.460 8.250 -0.131 0.000 0.502 96 D N -1.882 118.473 120.400 -0.075 0.000 10.579 96 D HA -0.221 4.385 4.640 -0.056 0.000 0.361 96 D C -1.077 175.189 176.300 -0.058 0.000 3.052 96 D CA 1.429 55.388 54.000 -0.069 0.000 2.480 96 D CB 1.032 41.776 40.800 -0.092 0.000 1.162 96 D HN -0.684 7.570 8.370 -0.072 0.073 0.997 97 R N -0.105 120.365 120.500 -0.049 0.000 3.059 97 R HA 0.030 4.350 4.340 -0.034 0.000 0.161 97 R C -0.582 175.697 176.300 -0.035 0.000 0.758 97 R CA 0.882 56.960 56.100 -0.037 0.000 1.064 97 R CB 1.372 31.654 30.300 -0.030 0.000 1.538 97 R HN 0.027 8.267 8.270 -0.049 0.000 0.574 98 S N -1.275 114.404 115.700 -0.035 0.000 3.025 98 S HA 0.248 4.697 4.470 -0.034 0.000 0.251 98 S C -0.724 173.855 174.600 -0.034 0.000 0.954 98 S CA 0.098 58.278 58.200 -0.032 0.000 1.092 98 S CB 0.966 64.152 63.200 -0.024 0.000 1.079 98 S HN -0.082 8.239 8.310 -0.035 -0.032 0.543 99 I N 2.445 122.989 120.570 -0.043 0.000 3.694 99 I HA 0.065 4.214 4.170 -0.034 0.000 0.259 99 I C -1.205 174.878 176.117 -0.056 0.000 1.070 99 I CA 1.054 62.330 61.300 -0.041 0.000 1.833 99 I CB 2.414 40.395 38.000 -0.033 0.000 1.648 99 I HN 0.629 9.167 8.210 -0.051 -0.359 0.431 100 K N 2.286 122.643 120.400 -0.072 0.000 2.449 100 K HA -0.093 4.173 4.320 -0.089 0.000 0.237 100 K C -1.395 175.116 176.600 -0.149 0.000 1.265 100 K CA 0.609 56.832 56.287 -0.106 0.000 1.193 100 K CB -1.335 31.096 32.500 -0.116 0.000 1.515 100 K HN -0.361 8.300 8.250 -0.065 -0.450 0.259 101 K N -1.032 119.298 120.400 -0.118 0.000 3.206 101 K HA 0.225 4.442 4.320 -0.172 0.000 0.180 101 K C -0.212 176.329 176.600 -0.099 0.000 1.088 101 K CA -0.490 55.722 56.287 -0.124 0.000 0.872 101 K CB 0.060 32.506 32.500 -0.090 0.000 0.976 101 K HN -0.049 8.095 8.250 -0.089 0.052 0.564 102 G N 0.381 109.117 108.800 -0.107 0.000 5.072 102 G HA2 0.057 3.978 3.960 -0.065 0.000 0.208 102 G HA3 0.057 3.983 3.960 -0.057 0.000 0.208 102 G C -1.292 173.565 174.900 -0.072 0.000 0.804 102 G CA 0.533 45.589 45.100 -0.073 0.000 0.619 102 G HN -0.124 8.085 8.290 -0.135 0.000 0.427 103 N N -0.244 118.397 118.700 -0.099 0.000 2.496 103 N HA 0.032 4.748 4.740 -0.041 0.000 0.317 103 N C -0.845 174.609 175.510 -0.093 0.000 0.629 103 N CA 0.719 53.724 53.050 -0.076 0.000 0.894 103 N CB 0.305 38.750 38.487 -0.070 0.000 2.220 103 N HN -0.143 8.160 8.380 -0.129 0.000 1.447 104 N N -0.509 118.065 118.700 -0.209 0.000 2.406 104 N HA -0.004 4.683 4.740 -0.089 0.000 0.271 104 N C -1.751 173.507 175.510 -0.419 0.000 0.917 104 N CA 0.537 53.453 53.050 -0.224 0.000 0.905 104 N CB 1.769 40.175 38.487 -0.134 0.000 1.767 104 N HN -0.138 8.069 8.380 -0.289 0.000 0.863 105 A N -0.096 122.293 122.820 -0.719 0.000 2.546 105 A HA -0.222 3.696 4.320 -0.669 0.000 0.295 105 A C -0.921 176.263 177.584 -0.665 0.000 1.455 105 A CA 0.410 52.036 52.037 -0.684 0.000 0.730 105 A CB -1.913 16.781 19.000 -0.511 0.000 1.111 105 A HN -0.122 7.514 8.150 -0.858 0.000 0.411 106 F N -5.394 114.500 119.950 -0.093 0.000 2.266 106 F HA 0.272 5.003 4.527 0.135 -0.123 0.306 106 F C -0.158 175.683 175.800 0.068 0.000 1.016 106 F CA -2.249 55.807 58.000 0.092 0.000 1.127 106 F CB 1.571 40.708 39.000 0.228 0.000 1.735 106 F HN -0.688 6.426 8.300 -1.978 0.000 0.540 107 R N -0.793 120.041 120.500 0.556 0.000 2.320 107 R HA 0.233 4.609 4.340 0.060 0.000 0.319 107 R C -1.476 175.083 176.300 0.430 0.000 0.969 107 R CA -1.024 55.207 56.100 0.218 0.000 0.857 107 R CB 1.882 31.907 30.300 -0.459 0.000 1.160 107 R HN 0.313 9.160 8.270 0.962 0.000 0.491 108 V N 7.083 127.110 119.914 0.188 0.000 2.455 108 V HA -0.099 4.072 4.120 0.085 0.000 0.273 108 V C -1.660 174.347 176.094 -0.145 0.000 1.045 108 V CA 0.358 62.698 62.300 0.067 0.000 0.976 108 V CB 0.062 31.928 31.823 0.071 0.000 0.993 108 V HN 0.466 8.638 8.190 0.121 0.091 0.475 109 Y N 8.741 128.789 120.300 -0.420 0.000 2.328 109 Y HA 0.423 5.017 4.550 -0.212 -0.171 0.337 109 Y C -1.122 174.557 175.900 -0.369 0.000 0.966 109 Y CA -1.671 56.123 58.100 -0.509 0.000 1.136 109 Y CB 2.653 40.523 38.460 -0.983 0.000 1.170 109 Y HN 1.191 9.169 8.280 -0.324 0.108 0.470 110 R N 4.231 124.742 120.500 0.019 0.000 2.202 110 R HA 0.131 4.606 4.340 0.225 0.000 0.334 110 R C -1.015 175.469 176.300 0.307 0.000 1.036 110 R CA -0.348 55.853 56.100 0.168 0.000 0.878 110 R CB 0.895 31.257 30.300 0.103 0.000 1.067 110 R HN 0.794 8.953 8.270 -0.047 0.083 0.457 111 M N 5.547 125.438 119.600 0.485 0.000 2.238 111 M HA 0.461 5.456 4.480 0.418 -0.264 0.350 111 M C -1.050 175.435 176.300 0.308 0.000 1.138 111 M CA -0.365 55.226 55.300 0.485 0.000 1.040 111 M CB 2.569 35.594 32.600 0.710 0.000 1.639 111 M HN 0.438 8.996 8.290 0.600 0.092 0.451 112 L N 4.623 125.976 121.223 0.216 0.000 2.543 112 L HA 0.433 4.842 4.340 0.115 0.000 0.231 112 L C -1.845 175.089 176.870 0.108 0.000 1.194 112 L CA -2.322 52.597 54.840 0.132 0.000 0.823 112 L CB -0.989 41.132 42.059 0.103 0.000 1.374 112 L HN 0.705 8.945 8.230 0.221 0.122 0.507 113 P HA 0.000 4.437 4.420 0.028 0.000 0.216 113 P CA 0.000 63.123 63.100 0.038 0.000 0.800 113 P CB 0.000 31.709 31.700 0.016 0.000 0.726