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 1ig6_1_A DATA FIRST_RESID 1 DATA SEQUENCE RADEQAFLVA LYKYMKERKT PIERIPYLGF KQINLWTMFQ AAQKLGGYET DATA SEQUENCE ITARRQWKHI YDELGGNPGS TSAATCTRRH YERLILPYER FIKGEEDKPL DATA SEQUENCE PPIKPRK 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 R HA 0.000 4.195 4.340 -0.241 0.000 0.208 1 R C 0.000 176.121 176.300 -0.298 0.000 0.893 1 R CA 0.000 55.927 56.100 -0.288 0.000 0.921 1 R CB 0.000 29.911 30.300 -0.648 0.000 0.687 2 A N 0.313 123.017 122.820 -0.193 0.000 1.930 2 A HA -0.150 4.036 4.320 -0.224 0.000 0.217 2 A C 1.232 178.760 177.584 -0.094 0.000 1.175 2 A CA 2.876 54.818 52.037 -0.159 0.000 0.627 2 A CB -0.931 18.009 19.000 -0.100 0.000 0.815 2 A HN 0.308 8.383 8.150 -0.125 0.000 0.443 3 D N -3.199 117.192 120.400 -0.016 0.000 2.183 3 D HA -0.209 4.475 4.640 0.073 0.000 0.203 3 D C 2.044 178.349 176.300 0.010 0.000 0.969 3 D CA 3.010 57.056 54.000 0.076 0.000 0.842 3 D CB -0.056 40.849 40.800 0.174 0.000 0.957 3 D HN 0.456 8.830 8.370 0.007 0.000 0.484 4 E N -0.341 119.741 120.200 -0.197 0.000 2.047 4 E HA -0.338 2.792 4.350 -2.034 0.000 0.191 4 E C 2.430 178.643 176.600 -0.644 0.000 0.987 4 E CA 3.086 59.017 56.400 -0.782 0.000 0.799 4 E CB -0.232 29.294 29.700 -0.290 0.000 0.752 4 E HN -0.657 7.521 8.360 -0.093 0.126 0.449 5 Q N -1.009 118.588 119.800 -0.338 0.000 2.050 5 Q HA -0.359 3.840 4.340 -0.235 0.000 0.202 5 Q C 2.479 178.391 176.000 -0.148 0.000 0.980 5 Q CA 2.970 58.625 55.803 -0.247 0.000 0.840 5 Q CB -0.008 28.574 28.738 -0.260 0.000 0.898 5 Q HN -0.319 7.774 8.270 -0.294 0.000 0.424 6 A N -0.296 122.471 122.820 -0.089 0.000 1.883 6 A HA -0.266 4.058 4.320 0.007 0.000 0.217 6 A C 1.918 179.573 177.584 0.120 0.000 1.186 6 A CA 3.094 55.139 52.037 0.014 0.000 0.624 6 A CB -0.611 18.409 19.000 0.034 0.000 0.822 6 A HN 0.173 8.258 8.150 -0.107 0.000 0.444 7 F N -5.218 114.777 119.950 0.075 0.000 2.604 7 F HA 0.027 4.644 4.527 0.149 0.000 0.298 7 F C 0.770 176.681 175.800 0.184 0.000 1.131 7 F CA 0.687 58.785 58.000 0.164 0.000 1.457 7 F CB -0.249 38.885 39.000 0.222 0.000 1.095 7 F HN 0.091 8.364 8.300 0.134 0.107 0.574 8 L N -0.397 120.852 121.223 0.044 0.000 2.477 8 L HA -0.023 4.357 4.340 0.067 0.000 0.220 8 L C 1.679 178.582 176.870 0.056 0.000 1.106 8 L CA 1.270 56.117 54.840 0.013 0.000 0.851 8 L CB -0.262 41.721 42.059 -0.126 0.000 0.994 8 L HN -0.465 7.526 8.230 -0.080 0.191 0.462 9 V N 1.531 121.489 119.914 0.074 0.000 2.453 9 V HA -0.536 3.703 4.120 0.198 0.000 0.247 9 V C 0.992 177.188 176.094 0.170 0.000 1.048 9 V CA 4.800 67.183 62.300 0.139 0.000 1.049 9 V CB -0.378 31.496 31.823 0.084 0.000 0.672 9 V HN 0.168 8.281 8.190 0.050 0.107 0.457 10 A N 0.223 123.144 122.820 0.168 0.000 1.877 10 A HA -0.275 4.133 4.320 0.146 0.000 0.216 10 A C 1.640 179.312 177.584 0.147 0.000 1.186 10 A CA 3.406 55.558 52.037 0.191 0.000 0.620 10 A CB -0.743 18.414 19.000 0.261 0.000 0.822 10 A HN -0.069 8.189 8.150 0.180 0.000 0.443 11 L N -1.271 119.939 121.223 -0.021 0.000 2.046 11 L HA -0.326 3.661 4.340 -0.589 0.000 0.208 11 L C 0.898 177.723 176.870 -0.077 0.000 1.077 11 L CA 2.828 57.426 54.840 -0.403 0.000 0.747 11 L CB -0.636 40.987 42.059 -0.726 0.000 0.896 11 L HN -0.382 7.805 8.230 0.109 0.109 0.432 12 Y N -0.366 119.884 120.300 -0.084 0.000 2.114 12 Y HA -0.572 3.936 4.550 -0.069 0.000 0.282 12 Y C 1.388 177.276 175.900 -0.021 0.000 1.165 12 Y CA 3.076 61.144 58.100 -0.054 0.000 1.148 12 Y CB -0.553 37.878 38.460 -0.048 0.000 0.972 12 Y HN 0.230 8.471 8.280 0.144 0.125 0.504 13 K N -0.701 119.537 120.400 -0.270 0.000 1.985 13 K HA -0.502 3.505 4.320 -0.523 0.000 0.210 13 K C 1.911 178.427 176.600 -0.139 0.000 1.047 13 K CA 3.626 59.746 56.287 -0.279 0.000 0.932 13 K CB -0.241 32.206 32.500 -0.088 0.000 0.716 13 K HN -0.321 7.916 8.250 -0.022 0.000 0.439 14 Y N 0.154 120.382 120.300 -0.120 0.000 2.165 14 Y HA -0.437 4.084 4.550 -0.048 0.000 0.286 14 Y C 1.447 177.288 175.900 -0.098 0.000 1.155 14 Y CA 3.500 61.558 58.100 -0.070 0.000 1.164 14 Y CB 0.318 38.789 38.460 0.018 0.000 0.978 14 Y HN -0.463 7.926 8.280 0.181 0.000 0.513 15 M N -5.291 114.271 119.600 -0.063 0.000 2.288 15 M HA -0.252 4.155 4.480 -0.122 0.000 0.266 15 M C 1.658 177.865 176.300 -0.154 0.000 1.072 15 M CA 2.702 57.943 55.300 -0.099 0.000 1.132 15 M CB 0.481 33.065 32.600 -0.026 0.000 1.386 15 M HN 0.318 8.488 8.290 -0.014 0.111 0.432 16 K N 0.910 121.175 120.400 -0.225 0.000 2.097 16 K HA -0.329 3.898 4.320 -0.155 0.000 0.206 16 K C 2.597 179.073 176.600 -0.206 0.000 1.049 16 K CA 3.386 59.532 56.287 -0.235 0.000 0.933 16 K CB -0.222 32.031 32.500 -0.412 0.000 0.717 16 K HN 0.150 8.228 8.250 -0.288 0.000 0.442 17 E N -1.968 118.087 120.200 -0.242 0.000 2.516 17 E HA -0.151 4.090 4.350 -0.182 0.000 0.199 17 E C 0.759 177.193 176.600 -0.275 0.000 1.069 17 E CA 1.376 57.631 56.400 -0.241 0.000 0.876 17 E CB -0.052 29.495 29.700 -0.255 0.000 0.843 17 E HN -0.385 7.746 8.360 -0.264 0.070 0.530 18 R N -2.570 117.771 120.500 -0.264 0.000 2.613 18 R HA 0.224 4.448 4.340 -0.193 0.000 0.361 18 R C -1.534 174.696 176.300 -0.117 0.000 1.072 18 R CA -1.579 54.396 56.100 -0.208 0.000 1.089 18 R CB 0.111 30.262 30.300 -0.248 0.000 1.343 18 R HN -0.575 7.322 8.270 -0.242 0.227 0.571 19 K N -3.888 116.451 120.400 -0.103 0.000 3.209 19 K HA -0.411 3.870 4.320 -0.065 0.000 0.289 19 K C -1.528 175.046 176.600 -0.044 0.000 1.191 19 K CA 1.780 58.028 56.287 -0.065 0.000 0.851 19 K CB -3.096 29.374 32.500 -0.051 0.000 1.242 19 K HN -0.310 7.803 8.250 -0.127 0.061 0.480 20 T N -0.433 114.091 114.554 -0.049 0.000 3.732 20 T HA 0.305 4.649 4.350 -0.011 0.000 0.234 20 T C -2.646 172.049 174.700 -0.009 0.000 1.146 20 T CA -2.227 59.860 62.100 -0.021 0.000 1.454 20 T CB 0.374 69.235 68.868 -0.011 0.000 0.910 20 T HN -0.194 7.965 8.240 -0.076 0.035 0.640 21 P HA 0.054 4.515 4.420 0.067 0.000 0.272 21 P C 0.972 178.331 177.300 0.099 0.000 1.240 21 P CA -1.178 61.967 63.100 0.075 0.000 0.791 21 P CB 0.893 32.653 31.700 0.098 0.000 0.978 22 I N 0.206 120.886 120.570 0.182 0.000 2.530 22 I HA -0.479 3.676 4.170 -0.024 0.000 0.257 22 I C 2.055 178.141 176.117 -0.051 0.000 1.179 22 I CA 3.359 64.668 61.300 0.016 0.000 1.440 22 I CB -0.318 37.646 38.000 -0.059 0.000 1.087 22 I HN 0.506 8.974 8.210 0.431 0.000 0.440 23 E N 0.155 120.365 120.200 0.018 0.000 2.393 23 E HA -0.256 4.050 4.350 -0.074 0.000 0.201 23 E C 0.615 177.187 176.600 -0.047 0.000 1.025 23 E CA 2.280 58.667 56.400 -0.021 0.000 0.856 23 E CB -0.681 29.042 29.700 0.038 0.000 0.771 23 E HN 0.542 8.977 8.360 0.151 0.016 0.526 24 R N -2.981 117.494 120.500 -0.041 0.000 2.509 24 R HA 0.170 4.476 4.340 -0.057 0.000 0.300 24 R C 0.028 176.280 176.300 -0.080 0.000 0.985 24 R CA 0.269 56.340 56.100 -0.048 0.000 1.092 24 R CB 0.876 31.166 30.300 -0.016 0.000 1.237 24 R HN -0.248 7.841 8.270 -0.019 0.170 0.546 25 I N 1.192 121.676 120.570 -0.142 0.000 2.750 25 I HA 0.418 4.423 4.170 -0.276 0.000 0.279 25 I C -1.604 174.304 176.117 -0.348 0.000 1.206 25 I CA -2.873 58.274 61.300 -0.256 0.000 1.101 25 I CB 1.042 38.913 38.000 -0.215 0.000 1.431 25 I HN -0.116 7.829 8.210 -0.133 0.186 0.551 26 P HA 0.043 4.160 4.420 -0.504 0.000 0.231 26 P C -1.824 175.007 177.300 -0.781 0.000 1.168 26 P CA 0.677 63.390 63.100 -0.645 0.000 0.779 26 P CB 0.787 31.975 31.700 -0.853 0.000 0.844 27 Y N -6.250 113.929 120.300 -0.202 0.000 2.544 27 Y HA 0.129 4.706 4.550 -0.132 -0.106 0.342 27 Y C -0.744 175.078 175.900 -0.130 0.000 1.062 27 Y CA -1.697 56.320 58.100 -0.139 0.000 1.023 27 Y CB 2.424 40.848 38.460 -0.060 0.000 1.308 27 Y HN -0.859 7.200 8.280 -0.369 0.000 0.457 28 L N 1.058 122.321 121.223 0.066 0.000 1.937 28 L HA -0.152 4.268 4.340 0.133 0.000 0.213 28 L C 1.258 178.198 176.870 0.118 0.000 1.077 28 L CA 2.073 56.943 54.840 0.051 0.000 0.758 28 L CB 0.806 42.785 42.059 -0.133 0.000 0.888 28 L HN 0.618 8.695 8.230 0.040 0.177 0.433 29 G N -5.647 103.145 108.800 -0.014 0.000 3.765 29 G HA2 0.033 4.066 3.960 0.123 0.000 0.153 29 G HA3 0.033 4.089 3.960 0.160 0.000 0.153 29 G C -0.834 174.117 174.900 0.085 0.000 1.286 29 G CA 0.684 45.838 45.100 0.090 0.000 0.814 29 G HN -0.007 8.120 8.290 -0.272 0.000 0.772 30 F N -3.846 116.133 119.950 0.047 0.000 2.798 30 F HA 0.253 4.738 4.527 -0.069 0.000 0.328 30 F C -1.694 174.102 175.800 -0.007 0.000 1.098 30 F CA -1.442 56.556 58.000 -0.004 0.000 1.172 30 F CB 0.225 39.254 39.000 0.048 0.000 1.072 30 F HN -0.467 7.473 8.300 -0.600 0.000 0.555 31 K N -0.579 119.570 120.400 -0.418 0.000 2.571 31 K HA 0.082 4.372 4.320 -0.050 0.000 0.289 31 K C -1.589 175.012 176.600 0.001 0.000 1.028 31 K CA -1.254 54.897 56.287 -0.227 0.000 0.895 31 K CB 2.183 34.411 32.500 -0.453 0.000 1.534 31 K HN -0.933 7.050 8.250 -0.446 0.000 0.421 32 Q N 0.477 120.328 119.800 0.086 0.000 2.414 32 Q HA -0.246 4.324 4.340 0.090 -0.175 0.288 32 Q C 0.283 176.271 176.000 -0.021 0.000 1.086 32 Q CA 1.214 57.049 55.803 0.054 0.000 0.943 32 Q CB 0.440 29.185 28.738 0.010 0.000 1.282 32 Q HN 0.148 8.454 8.270 0.060 0.000 0.438 33 I N 3.288 123.825 120.570 -0.055 0.000 2.845 33 I HA -0.126 4.030 4.170 -0.022 0.000 0.296 33 I C -0.277 175.846 176.117 0.010 0.000 1.216 33 I CA 1.266 62.541 61.300 -0.041 0.000 1.438 33 I CB -0.378 37.568 38.000 -0.090 0.000 1.342 33 I HN -0.017 8.128 8.210 -0.107 0.000 0.577 34 N N 7.861 126.591 118.700 0.051 0.000 2.646 34 N HA 0.022 4.881 4.740 0.199 0.000 0.296 34 N C 0.762 176.345 175.510 0.122 0.000 1.886 34 N CA -0.827 52.291 53.050 0.114 0.000 0.855 34 N CB 0.097 38.615 38.487 0.051 0.000 1.336 34 N HN -0.011 8.396 8.380 0.046 0.000 0.496 35 L N 1.123 122.446 121.223 0.166 0.000 1.997 35 L HA -0.306 4.139 4.340 0.175 0.000 0.216 35 L C 0.686 177.684 176.870 0.213 0.000 1.074 35 L CA 3.851 58.790 54.840 0.165 0.000 0.763 35 L CB -0.739 41.373 42.059 0.088 0.000 0.890 35 L HN 0.186 8.497 8.230 0.136 0.000 0.434 36 W N -5.441 115.883 121.300 0.040 0.000 2.331 36 W HA -0.377 4.340 4.660 0.094 0.000 0.291 36 W C 1.344 177.982 176.519 0.197 0.000 1.214 36 W CA 2.442 59.840 57.345 0.089 0.000 1.228 36 W CB -1.821 27.636 29.460 -0.005 0.000 1.135 36 W HN -0.027 8.475 8.180 0.536 0.000 0.537 37 T N 2.847 116.968 114.554 -0.723 0.000 2.809 37 T HA -0.231 3.664 4.350 -0.758 0.000 0.260 37 T C 1.810 176.415 174.700 -0.159 0.000 1.039 37 T CA 4.873 66.573 62.100 -0.666 0.000 1.141 37 T CB -0.026 68.386 68.868 -0.761 0.000 0.869 37 T HN -0.495 7.259 8.240 -0.763 0.028 0.437 38 M N 1.185 120.806 119.600 0.035 0.000 2.279 38 M HA -0.369 4.217 4.480 0.176 0.000 0.264 38 M C 1.394 177.897 176.300 0.339 0.000 1.062 38 M CA 3.857 59.299 55.300 0.237 0.000 1.099 38 M CB -0.804 32.036 32.600 0.401 0.000 1.394 38 M HN -0.657 7.642 8.290 0.016 0.000 0.426 39 F N 2.135 122.217 119.950 0.220 0.000 2.031 39 F HA -0.465 4.359 4.527 0.496 0.000 0.295 39 F C 1.140 177.036 175.800 0.160 0.000 1.133 39 F CA 4.133 62.295 58.000 0.270 0.000 1.188 39 F CB 0.308 39.429 39.000 0.202 0.000 0.974 39 F HN 0.396 8.930 8.300 0.406 0.009 0.473 40 Q N -0.932 118.816 119.800 -0.087 0.000 2.226 40 Q HA -0.419 3.666 4.340 -0.425 0.000 0.204 40 Q C 2.341 178.228 176.000 -0.189 0.000 0.975 40 Q CA 2.783 58.459 55.803 -0.212 0.000 0.866 40 Q CB -0.443 28.270 28.738 -0.042 0.000 0.915 40 Q HN -0.043 8.324 8.270 0.162 0.000 0.440 41 A N 0.327 123.071 122.820 -0.126 0.000 1.858 41 A HA -0.420 3.834 4.320 -0.109 0.000 0.216 41 A C 1.503 178.984 177.584 -0.172 0.000 1.190 41 A CA 3.040 55.010 52.037 -0.111 0.000 0.617 41 A CB -0.677 18.296 19.000 -0.045 0.000 0.827 41 A HN 0.190 8.279 8.150 -0.084 0.012 0.443 42 A N -2.287 120.412 122.820 -0.203 0.000 1.940 42 A HA -0.422 3.639 4.320 -0.433 0.000 0.219 42 A C 2.276 179.686 177.584 -0.289 0.000 1.176 42 A CA 2.836 54.677 52.037 -0.327 0.000 0.631 42 A CB -0.698 18.105 19.000 -0.329 0.000 0.814 42 A HN 0.120 8.103 8.150 -0.099 0.108 0.446 43 Q N -4.626 114.975 119.800 -0.332 0.000 2.291 43 Q HA -0.266 3.927 4.340 -0.245 0.000 0.205 43 Q C 1.838 177.717 176.000 -0.200 0.000 0.970 43 Q CA 1.808 57.428 55.803 -0.305 0.000 0.876 43 Q CB -0.533 27.927 28.738 -0.464 0.000 0.935 43 Q HN 0.081 8.098 8.270 -0.400 0.013 0.455 44 K N -0.734 119.556 120.400 -0.182 0.000 2.044 44 K HA -0.137 4.116 4.320 -0.112 0.000 0.204 44 K C 2.019 178.534 176.600 -0.142 0.000 1.049 44 K CA 1.885 58.092 56.287 -0.133 0.000 0.945 44 K CB 0.110 32.545 32.500 -0.107 0.000 0.724 44 K HN -0.572 7.409 8.250 -0.202 0.147 0.440 45 L N -2.823 118.294 121.223 -0.176 0.000 2.711 45 L HA -0.090 4.140 4.340 -0.184 0.000 0.242 45 L C -0.252 176.481 176.870 -0.228 0.000 1.153 45 L CA -0.153 54.562 54.840 -0.208 0.000 0.898 45 L CB -1.321 40.599 42.059 -0.231 0.000 1.044 45 L HN -0.093 8.027 8.230 -0.183 0.000 0.437 46 G N -4.549 104.137 108.800 -0.189 0.000 2.135 46 G HA2 -0.231 3.654 3.960 -0.124 0.000 0.183 46 G HA3 -0.231 3.632 3.960 -0.160 0.000 0.183 46 G C 0.037 174.853 174.900 -0.141 0.000 1.004 46 G CA -0.485 44.522 45.100 -0.156 0.000 0.677 46 G HN -0.902 7.182 8.290 -0.173 0.103 0.512 47 G N -0.710 108.000 108.800 -0.150 0.000 2.915 47 G HA2 -0.445 3.467 3.960 -0.080 0.000 0.337 47 G HA3 -0.445 3.507 3.960 -0.014 0.000 0.337 47 G C -0.640 174.191 174.900 -0.115 0.000 1.477 47 G CA -0.128 44.922 45.100 -0.084 0.000 0.916 47 G HN -0.257 7.853 8.290 -0.179 0.073 0.550 48 Y N 1.864 122.074 120.300 -0.150 0.000 2.365 48 Y HA -0.481 3.844 4.550 -0.375 0.000 0.287 48 Y C 1.172 177.018 175.900 -0.091 0.000 1.162 48 Y CA 3.932 61.928 58.100 -0.174 0.000 1.260 48 Y CB 0.146 38.623 38.460 0.028 0.000 0.976 48 Y HN 0.639 9.059 8.280 0.234 0.000 0.548 49 E N -1.633 118.577 120.200 0.017 0.000 2.051 49 E HA -0.308 4.045 4.350 0.004 0.000 0.189 49 E C 2.293 178.828 176.600 -0.108 0.000 0.979 49 E CA 3.258 59.647 56.400 -0.019 0.000 0.803 49 E CB -0.384 29.334 29.700 0.029 0.000 0.761 49 E HN 0.276 8.635 8.360 0.068 0.042 0.451 50 T N 3.149 117.624 114.554 -0.132 0.000 2.788 50 T HA -0.305 3.969 4.350 -0.126 0.000 0.268 50 T C 1.899 176.463 174.700 -0.227 0.000 1.044 50 T CA 4.709 66.713 62.100 -0.161 0.000 1.139 50 T CB -0.368 68.403 68.868 -0.163 0.000 0.867 50 T HN -0.440 7.730 8.240 -0.116 0.000 0.454 51 I N 1.317 121.688 120.570 -0.332 0.000 2.163 51 I HA -0.520 3.410 4.170 -0.400 0.000 0.243 51 I C 1.523 177.440 176.117 -0.334 0.000 1.085 51 I CA 4.216 65.247 61.300 -0.449 0.000 1.347 51 I CB -0.361 37.177 38.000 -0.770 0.000 1.044 51 I HN -0.050 7.962 8.210 -0.330 0.000 0.408 52 T N 1.269 115.606 114.554 -0.361 0.000 2.857 52 T HA -0.310 3.910 4.350 -0.215 0.000 0.266 52 T C 1.728 176.354 174.700 -0.124 0.000 1.048 52 T CA 4.877 66.830 62.100 -0.245 0.000 1.139 52 T CB -0.279 68.443 68.868 -0.243 0.000 0.874 52 T HN -0.043 7.832 8.240 -0.432 0.105 0.455 53 A N 0.270 123.021 122.820 -0.115 0.000 2.067 53 A HA -0.134 4.154 4.320 -0.054 0.000 0.219 53 A C 1.388 178.929 177.584 -0.071 0.000 1.158 53 A CA 2.499 54.490 52.037 -0.076 0.000 0.661 53 A CB -0.316 18.642 19.000 -0.071 0.000 0.801 53 A HN 0.033 8.099 8.150 -0.140 0.000 0.452 54 R N -6.698 113.748 120.500 -0.091 0.000 2.544 54 R HA 0.183 4.493 4.340 -0.050 0.000 0.303 54 R C -0.826 175.450 176.300 -0.040 0.000 0.939 54 R CA -0.818 55.239 56.100 -0.072 0.000 1.102 54 R CB 1.662 31.897 30.300 -0.109 0.000 1.440 54 R HN -0.409 7.655 8.270 -0.127 0.131 0.532 55 R N -3.282 117.199 120.500 -0.032 0.000 3.205 55 R HA -0.354 4.102 4.340 0.088 -0.063 0.249 55 R C -0.091 176.249 176.300 0.066 0.000 0.937 55 R CA -0.008 56.119 56.100 0.046 0.000 0.641 55 R CB -3.832 26.506 30.300 0.062 0.000 1.114 55 R HN 0.238 8.465 8.270 -0.070 0.000 0.451 56 Q N -1.756 118.009 119.800 -0.059 0.000 2.444 56 Q HA 0.067 4.465 4.340 0.096 0.000 0.206 56 Q C 1.092 177.086 176.000 -0.010 0.000 0.948 56 Q CA 1.352 57.117 55.803 -0.064 0.000 0.946 56 Q CB 0.201 28.783 28.738 -0.261 0.000 1.027 56 Q HN -0.598 7.573 8.270 -0.164 0.000 0.513 57 W N -0.688 120.625 121.300 0.023 0.000 2.331 57 W HA -0.382 4.302 4.660 0.040 0.000 0.291 57 W C 1.214 177.792 176.519 0.099 0.000 1.214 57 W CA 2.893 60.263 57.345 0.042 0.000 1.228 57 W CB -0.551 28.911 29.460 0.004 0.000 1.135 57 W HN 0.062 8.249 8.180 0.113 0.062 0.537 58 K N -3.571 116.997 120.400 0.280 0.000 2.281 58 K HA -0.245 4.150 4.320 0.125 0.000 0.203 58 K C 1.316 177.977 176.600 0.102 0.000 1.046 58 K CA 2.170 58.539 56.287 0.136 0.000 0.938 58 K CB -0.867 31.636 32.500 0.005 0.000 0.737 58 K HN -0.420 7.976 8.250 0.272 0.017 0.458 59 H N -3.420 115.706 119.070 0.092 0.000 2.595 59 H HA 0.120 4.721 4.556 0.075 0.000 0.265 59 H C 1.563 176.911 175.328 0.035 0.000 0.953 59 H CA 1.389 57.467 56.048 0.050 0.000 1.197 59 H CB 1.327 31.078 29.762 -0.018 0.000 1.438 59 H HN -0.254 8.153 8.280 0.435 0.134 0.531 60 I N 1.583 122.250 120.570 0.162 0.000 2.252 60 I HA -0.517 3.675 4.170 0.037 0.000 0.245 60 I C 1.009 177.260 176.117 0.224 0.000 1.102 60 I CA 4.235 65.606 61.300 0.119 0.000 1.385 60 I CB -0.177 37.858 38.000 0.059 0.000 1.064 60 I HN -0.757 7.434 8.210 0.192 0.134 0.414 61 Y N 0.177 120.577 120.300 0.166 0.000 2.241 61 Y HA -0.621 4.040 4.550 0.184 0.000 0.286 61 Y C 0.990 176.921 175.900 0.051 0.000 1.166 61 Y CA 4.316 62.494 58.100 0.130 0.000 1.203 61 Y CB -0.408 38.116 38.460 0.105 0.000 0.977 61 Y HN 0.335 8.880 8.280 0.440 0.000 0.529 62 D N -2.204 118.220 120.400 0.040 0.000 2.084 62 D HA -0.342 4.189 4.640 -0.183 0.000 0.196 62 D C 2.684 178.936 176.300 -0.080 0.000 0.985 62 D CA 3.498 57.457 54.000 -0.068 0.000 0.826 62 D CB -0.199 40.605 40.800 0.007 0.000 0.978 62 D HN -0.322 7.994 8.370 0.173 0.158 0.456 63 E N 0.159 120.346 120.200 -0.022 0.000 2.110 63 E HA -0.222 4.102 4.350 -0.044 0.000 0.193 63 E C 2.212 178.787 176.600 -0.042 0.000 0.988 63 E CA 1.984 58.363 56.400 -0.034 0.000 0.804 63 E CB -0.202 29.482 29.700 -0.026 0.000 0.745 63 E HN -0.371 8.002 8.360 0.023 0.000 0.458 64 L N -4.061 117.154 121.223 -0.013 0.000 2.191 64 L HA -0.217 4.149 4.340 0.043 0.000 0.212 64 L C 1.144 177.978 176.870 -0.060 0.000 1.103 64 L CA 0.935 55.793 54.840 0.030 0.000 0.769 64 L CB 0.221 42.393 42.059 0.188 0.000 0.908 64 L HN 0.114 8.247 8.230 0.019 0.108 0.438 65 G N -2.494 106.178 108.800 -0.213 0.000 2.305 65 G HA2 -0.372 3.376 3.960 -0.354 0.000 0.287 65 G HA3 -0.372 3.475 3.960 -0.188 0.000 0.287 65 G C 0.498 175.125 174.900 -0.455 0.000 1.036 65 G CA 0.116 45.036 45.100 -0.300 0.000 0.887 65 G HN -0.662 7.336 8.290 -0.228 0.155 0.505 66 G N -0.936 107.418 108.800 -0.743 0.000 2.716 66 G HA2 -0.223 2.938 3.960 -1.333 0.000 0.251 66 G HA3 -0.223 3.164 3.960 -0.956 0.000 0.251 66 G C -1.586 172.776 174.900 -0.897 0.000 1.224 66 G CA -0.862 43.590 45.100 -1.080 0.000 0.891 66 G HN -0.606 7.181 8.290 -0.825 0.008 0.561 67 N N -0.469 117.548 118.700 -1.138 0.000 2.357 67 N HA -0.095 4.417 4.740 -0.381 0.000 0.257 67 N C -0.678 174.749 175.510 -0.137 0.000 1.250 67 N CA -0.735 52.025 53.050 -0.483 0.000 0.862 67 N CB 0.761 39.027 38.487 -0.368 0.000 1.066 67 N HN -0.017 6.870 8.380 -2.489 0.000 0.468 68 P HA 0.141 4.599 4.420 0.063 0.000 0.235 68 P C -0.838 176.463 177.300 0.001 0.000 1.765 68 P CA 0.028 63.127 63.100 -0.002 0.000 1.034 68 P CB -1.740 29.944 31.700 -0.026 0.000 1.984 69 G N 1.570 110.378 108.800 0.012 0.000 4.495 69 G HA2 -0.049 3.901 3.960 -0.016 0.000 0.223 69 G HA3 -0.049 3.907 3.960 -0.007 0.000 0.223 69 G C -0.963 173.931 174.900 -0.009 0.000 0.843 69 G CA 0.603 45.699 45.100 -0.007 0.000 1.235 69 G HN -0.022 8.247 8.290 0.048 0.049 0.745 70 S N -0.495 115.196 115.700 -0.015 0.000 2.694 70 S HA 0.337 4.808 4.470 0.003 0.000 0.232 70 S C 0.245 174.754 174.600 -0.152 0.000 1.017 70 S CA -0.120 58.081 58.200 0.002 0.000 1.139 70 S CB 0.887 64.172 63.200 0.141 0.000 1.247 70 S HN -0.383 7.922 8.310 -0.009 0.000 0.452 71 T N 2.808 117.215 114.554 -0.245 0.000 2.897 71 T HA -0.270 3.685 4.350 -0.658 0.000 0.271 71 T C 1.241 175.810 174.700 -0.219 0.000 1.084 71 T CA 2.325 64.213 62.100 -0.354 0.000 1.123 71 T CB -0.190 68.531 68.868 -0.245 0.000 0.865 71 T HN 0.265 8.408 8.240 -0.161 0.000 0.496 72 S N -0.530 115.098 115.700 -0.119 0.000 2.402 72 S HA -0.220 4.198 4.470 -0.086 0.000 0.229 72 S C 0.170 174.744 174.600 -0.044 0.000 1.021 72 S CA 1.372 59.528 58.200 -0.073 0.000 0.974 72 S CB -0.402 62.772 63.200 -0.042 0.000 0.800 72 S HN -0.193 8.016 8.310 -0.097 0.042 0.484 73 A N 1.324 124.159 122.820 0.025 0.000 2.448 73 A HA -0.228 4.161 4.320 0.114 0.000 0.239 73 A C 0.916 178.571 177.584 0.118 0.000 1.080 73 A CA 0.857 52.983 52.037 0.148 0.000 0.779 73 A CB 0.161 19.426 19.000 0.442 0.000 1.026 73 A HN -0.412 7.626 8.150 0.018 0.122 0.499 74 A N 2.375 125.299 122.820 0.174 0.000 2.621 74 A HA -0.494 3.977 4.320 0.252 0.000 0.235 74 A C 1.652 179.115 177.584 -0.202 0.000 0.477 74 A CA 2.847 55.007 52.037 0.205 0.000 1.115 74 A CB -2.023 17.273 19.000 0.493 0.000 1.400 74 A HN 0.523 8.783 8.150 0.184 0.000 0.691 75 T N 2.043 116.508 114.554 -0.148 0.000 2.737 75 T HA -0.299 3.862 4.350 -0.315 0.000 0.265 75 T C 2.001 176.481 174.700 -0.366 0.000 1.038 75 T CA 4.206 66.154 62.100 -0.252 0.000 1.144 75 T CB 0.148 68.945 68.868 -0.119 0.000 0.866 75 T HN -0.078 8.031 8.240 -0.056 0.098 0.434 76 C N 0.359 119.491 119.300 -0.280 0.000 2.450 76 C HA -0.176 4.098 4.460 -0.311 0.000 0.279 76 C C 1.257 175.930 174.990 -0.528 0.000 1.335 76 C CA 4.479 63.301 59.018 -0.326 0.000 1.749 76 C CB -0.290 27.335 27.740 -0.193 0.000 1.963 76 C HN 0.526 8.645 8.230 -0.186 0.000 0.501 77 T N 3.229 117.505 114.554 -0.463 0.000 2.822 77 T HA -0.411 3.821 4.350 -0.196 0.000 0.270 77 T C 1.054 175.303 174.700 -0.751 0.000 1.064 77 T CA 4.750 66.577 62.100 -0.456 0.000 1.131 77 T CB -0.672 68.032 68.868 -0.274 0.000 0.858 77 T HN 0.099 8.152 8.240 -0.310 0.000 0.483 78 R N 1.132 120.925 120.500 -1.178 0.000 2.117 78 R HA -0.442 3.531 4.340 -0.612 0.000 0.243 78 R C 1.870 178.082 176.300 -0.148 0.000 1.143 78 R CA 3.488 59.149 56.100 -0.732 0.000 0.968 78 R CB -0.200 29.721 30.300 -0.632 0.000 0.863 78 R HN -0.461 7.014 8.270 -1.308 0.011 0.444 79 R N -5.570 114.767 120.500 -0.272 0.000 2.148 79 R HA -0.153 4.345 4.340 -0.016 -0.167 0.223 79 R C 1.209 177.484 176.300 -0.041 0.000 1.088 79 R CA 2.283 58.294 56.100 -0.147 0.000 0.985 79 R CB -0.142 30.029 30.300 -0.216 0.000 0.880 79 R HN -0.315 7.559 8.270 -0.447 0.128 0.451 80 H N -1.409 117.674 119.070 0.022 0.000 2.317 80 H HA -0.127 4.453 4.556 0.040 0.000 0.304 80 H C 2.178 177.584 175.328 0.131 0.000 1.067 80 H CA 2.014 58.096 56.048 0.057 0.000 1.352 80 H CB 0.460 30.246 29.762 0.040 0.000 1.398 80 H HN -0.771 7.162 8.280 -0.367 0.127 0.510 81 Y N 1.546 121.955 120.300 0.182 0.000 2.207 81 Y HA -0.464 4.228 4.550 0.236 0.000 0.287 81 Y C 0.856 176.813 175.900 0.096 0.000 1.156 81 Y CA 3.423 61.664 58.100 0.235 0.000 1.182 81 Y CB 0.114 38.874 38.460 0.501 0.000 0.979 81 Y HN 0.458 8.944 8.280 0.342 0.000 0.521 82 E N -2.536 117.843 120.200 0.299 0.000 2.478 82 E HA -0.197 4.127 4.350 -0.043 0.000 0.198 82 E C 1.145 177.778 176.600 0.055 0.000 1.046 82 E CA 2.139 58.600 56.400 0.101 0.000 0.870 82 E CB -0.486 29.307 29.700 0.155 0.000 0.818 82 E HN -0.286 8.244 8.360 0.318 0.021 0.527 83 R N -3.771 116.771 120.500 0.070 0.000 2.487 83 R HA 0.134 4.494 4.340 0.034 0.000 0.272 83 R C 0.012 176.316 176.300 0.007 0.000 0.928 83 R CA -0.505 55.621 56.100 0.043 0.000 1.077 83 R CB 1.628 31.965 30.300 0.062 0.000 1.265 83 R HN -0.059 8.110 8.270 0.113 0.170 0.537 84 L N -0.490 120.723 121.223 -0.018 0.000 2.781 84 L HA 0.225 4.532 4.340 -0.054 0.000 0.245 84 L C -1.272 175.511 176.870 -0.144 0.000 1.118 84 L CA 0.621 55.428 54.840 -0.056 0.000 0.918 84 L CB 2.137 44.199 42.059 0.004 0.000 1.246 84 L HN -0.302 7.810 8.230 0.009 0.124 0.526 85 I N -5.422 114.991 120.570 -0.261 0.000 5.294 85 I HA -0.030 4.067 4.170 -0.122 0.000 0.370 85 I C -0.942 175.000 176.117 -0.291 0.000 1.158 85 I CA 0.678 61.792 61.300 -0.311 0.000 1.569 85 I CB 2.422 40.145 38.000 -0.462 0.000 1.944 85 I HN -0.501 7.561 8.210 -0.246 0.000 0.654 86 L N 4.065 125.109 121.223 -0.299 0.000 2.051 86 L HA -0.139 4.168 4.340 -0.055 0.000 0.214 86 L C -1.695 175.144 176.870 -0.053 0.000 1.076 86 L CA 5.069 59.831 54.840 -0.129 0.000 0.758 86 L CB -2.354 39.585 42.059 -0.200 0.000 0.890 86 L HN 0.072 8.068 8.230 -0.389 0.000 0.433 87 P HA -0.128 4.327 4.420 0.058 0.000 0.229 87 P C 0.009 177.419 177.300 0.183 0.000 1.160 87 P CA 1.674 64.827 63.100 0.088 0.000 0.777 87 P CB -0.159 31.620 31.700 0.133 0.000 0.814 88 Y N -2.740 117.463 120.300 -0.163 0.000 2.535 88 Y HA 0.100 4.564 4.550 -0.144 0.000 0.266 88 Y C 1.550 177.021 175.900 -0.716 0.000 1.088 88 Y CA -0.310 57.638 58.100 -0.253 0.000 1.285 88 Y CB 2.226 40.652 38.460 -0.057 0.000 1.166 88 Y HN -0.273 7.873 8.280 0.077 0.180 0.525 89 E N 1.261 121.192 120.200 -0.448 0.000 2.396 89 E HA -0.476 3.356 4.350 -0.862 0.000 0.200 89 E C 1.872 178.222 176.600 -0.417 0.000 1.023 89 E CA 3.175 59.275 56.400 -0.500 0.000 0.857 89 E CB -0.907 28.756 29.700 -0.061 0.000 0.775 89 E HN 0.618 8.730 8.360 -0.236 0.106 0.525 90 R N 0.043 120.365 120.500 -0.298 0.000 2.139 90 R HA -0.371 3.901 4.340 -0.113 0.000 0.243 90 R C 1.976 178.160 176.300 -0.194 0.000 1.145 90 R CA 2.989 58.980 56.100 -0.183 0.000 0.976 90 R CB -0.339 29.901 30.300 -0.101 0.000 0.866 90 R HN -0.028 8.020 8.270 -0.254 0.070 0.449 91 F N -5.855 113.951 119.950 -0.239 0.000 2.367 91 F HA -0.026 4.380 4.527 -0.202 0.000 0.298 91 F C 1.545 177.236 175.800 -0.182 0.000 1.094 91 F CA 0.765 58.614 58.000 -0.252 0.000 1.409 91 F CB -0.654 38.116 39.000 -0.383 0.000 1.064 91 F HN -0.301 7.583 8.300 -0.666 0.015 0.528 92 I N 1.201 121.497 120.570 -0.458 0.000 2.286 92 I HA -0.495 3.677 4.170 0.003 0.000 0.245 92 I C 1.379 177.459 176.117 -0.062 0.000 1.104 92 I CA 3.590 64.780 61.300 -0.184 0.000 1.397 92 I CB -0.123 37.728 38.000 -0.249 0.000 1.072 92 I HN -0.429 7.125 8.210 -0.888 0.122 0.417 93 K N -1.912 118.437 120.400 -0.085 0.000 2.404 93 K HA -0.070 4.248 4.320 -0.003 0.000 0.194 93 K C 0.854 177.445 176.600 -0.016 0.000 1.023 93 K CA 1.203 57.475 56.287 -0.026 0.000 1.094 93 K CB 0.241 32.733 32.500 -0.013 0.000 0.841 93 K HN 0.277 8.428 8.250 -0.164 0.000 0.523 94 G N -2.863 105.924 108.800 -0.023 0.000 2.815 94 G HA2 0.263 4.219 3.960 -0.005 0.000 0.215 94 G HA3 0.263 4.284 3.960 -0.016 -0.071 0.215 94 G C -0.613 174.287 174.900 0.001 0.000 1.054 94 G CA 0.123 45.217 45.100 -0.010 0.000 0.832 94 G HN -0.612 7.597 8.290 -0.040 0.057 0.557 95 E N -1.816 118.393 120.200 0.014 0.000 2.945 95 E HA 0.261 4.616 4.350 0.008 0.000 0.196 95 E C -1.340 175.279 176.600 0.032 0.000 0.965 95 E CA 0.214 56.626 56.400 0.019 0.000 1.270 95 E CB 0.884 30.591 29.700 0.013 0.000 1.045 95 E HN -0.381 7.990 8.360 0.018 0.000 0.474 96 E N -0.346 119.876 120.200 0.035 0.000 2.926 96 E HA -0.007 4.364 4.350 0.035 0.000 0.232 96 E C -0.194 176.427 176.600 0.034 0.000 1.095 96 E CA 0.799 57.224 56.400 0.042 0.000 1.755 96 E CB 1.125 30.868 29.700 0.072 0.000 2.411 96 E HN -0.372 8.003 8.360 0.025 0.000 1.046 97 D N 0.532 120.950 120.400 0.030 0.000 2.312 97 D HA -0.090 4.569 4.640 0.031 0.000 0.211 97 D C 0.266 176.576 176.300 0.018 0.000 0.964 97 D CA 1.367 55.382 54.000 0.026 0.000 0.877 97 D CB 0.667 41.482 40.800 0.024 0.000 0.924 97 D HN -0.049 8.337 8.370 0.027 0.000 0.515 98 K N -0.837 119.572 120.400 0.015 0.000 2.414 98 K HA -0.062 4.264 4.320 0.010 0.000 0.272 98 K C -0.661 175.946 176.600 0.011 0.000 0.993 98 K CA -0.778 55.516 56.287 0.011 0.000 0.964 98 K CB -0.020 32.485 32.500 0.008 0.000 0.925 98 K HN 0.000 8.212 8.250 0.015 0.048 0.487 99 P HA 0.067 4.492 4.420 0.009 0.000 0.242 99 P C -2.089 175.215 177.300 0.006 0.000 1.197 99 P CA 0.428 63.532 63.100 0.008 0.000 0.765 99 P CB 0.372 32.076 31.700 0.006 0.000 0.936 100 L N -7.231 113.995 121.223 0.006 0.000 2.710 100 L HA 0.366 4.709 4.340 0.004 0.000 0.260 100 L C -2.564 174.308 176.870 0.003 0.000 0.993 100 L CA -3.395 51.447 54.840 0.004 0.000 0.877 100 L CB -0.179 41.882 42.059 0.003 0.000 1.461 100 L HN -0.865 7.276 8.230 0.006 0.092 0.413 101 P HA 0.411 4.830 4.420 -0.001 0.000 0.276 101 P C -1.089 176.211 177.300 -0.001 0.000 1.244 101 P CA -1.876 61.223 63.100 -0.001 0.000 0.801 101 P CB 0.002 31.700 31.700 -0.003 0.000 1.006 102 P HA -0.083 4.337 4.420 -0.001 0.000 0.223 102 P C 0.040 177.338 177.300 -0.003 0.000 1.151 102 P CA 1.240 64.338 63.100 -0.003 0.000 0.787 102 P CB 0.282 31.980 31.700 -0.004 0.000 0.788 103 I N -2.412 118.156 120.570 -0.004 0.000 3.620 103 I HA -0.077 4.091 4.170 -0.004 0.000 0.305 103 I C -0.808 175.307 176.117 -0.002 0.000 1.243 103 I CA 0.108 61.406 61.300 -0.004 0.000 1.196 103 I CB -0.214 37.783 38.000 -0.005 0.000 1.004 103 I HN -0.288 7.893 8.210 -0.005 0.026 0.487 104 K N -0.988 119.411 120.400 -0.002 0.000 2.502 104 K HA 0.312 4.631 4.320 -0.001 0.000 0.257 104 K C -2.285 174.315 176.600 -0.000 0.000 0.938 104 K CA -2.812 53.475 56.287 -0.001 0.000 0.819 104 K CB 1.813 34.312 32.500 -0.000 0.000 1.333 104 K HN -0.829 7.304 8.250 -0.001 0.116 0.434 105 P HA 0.052 4.472 4.420 0.001 0.000 0.227 105 P C -0.492 176.809 177.300 0.001 0.000 1.161 105 P CA 0.564 63.664 63.100 0.001 0.000 0.788 105 P CB 0.717 32.417 31.700 0.001 0.000 0.822 106 R N -1.871 118.629 120.500 0.001 0.000 2.831 106 R HA 0.214 4.555 4.340 0.002 0.000 0.266 106 R C -0.774 175.527 176.300 0.002 0.000 1.051 106 R CA -1.097 55.004 56.100 0.001 0.000 0.943 106 R CB 2.099 32.400 30.300 0.001 0.000 1.228 106 R HN -0.514 7.714 8.270 0.001 0.042 0.467 107 K N 0.000 120.401 120.400 0.002 0.000 2.780 107 K HA 0.000 4.321 4.320 0.002 0.000 0.191 107 K CA 0.000 56.288 56.287 0.002 0.000 0.838 107 K CB 0.000 32.502 32.500 0.003 0.000 1.064 107 K HN 0.000 8.251 8.250 0.002 0.000 0.543