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 2f3w_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATSTKKLHKE PATLIKAIDG DTVKLMYKGQ PMTFRLLLVD TPETKHPKKG DATA SEQUENCE VEKYGPEASA FTKKMVENAK KIEVEFDKGQ RTDKYGRGLA YIYADGKMVN DATA SEQUENCE EALVRQGLAK 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 A HA 0.000 4.326 4.320 0.010 0.000 0.244 1 A C 0.000 177.591 177.584 0.011 0.000 1.274 1 A CA 0.000 52.043 52.037 0.010 0.000 0.836 1 A CB 0.000 19.005 19.000 0.009 0.000 0.831 2 T N 1.410 115.971 114.554 0.012 0.000 2.921 2 T HA 0.206 4.564 4.350 0.013 0.000 0.297 2 T C -1.117 173.592 174.700 0.015 0.000 1.013 2 T CA 0.080 62.188 62.100 0.013 0.000 0.990 2 T CB 1.216 70.091 68.868 0.011 0.000 1.023 2 T HN -0.243 8.004 8.240 0.012 0.000 0.447 3 S N 4.815 120.526 115.700 0.018 0.000 2.608 3 S HA 0.261 4.743 4.470 0.021 0.000 0.291 3 S C -0.319 174.294 174.600 0.021 0.000 1.146 3 S CA -0.483 57.730 58.200 0.021 0.000 1.043 3 S CB 1.625 64.840 63.200 0.025 0.000 1.037 3 S HN 0.160 8.480 8.310 0.017 0.000 0.520 4 T N 1.685 116.253 114.554 0.022 0.000 2.799 4 T HA 0.096 4.457 4.350 0.017 0.000 0.286 4 T C -0.213 174.502 174.700 0.024 0.000 0.973 4 T CA -0.125 61.987 62.100 0.020 0.000 1.035 4 T CB 0.625 69.505 68.868 0.019 0.000 0.932 4 T HN 0.036 8.290 8.240 0.024 0.000 0.469 5 K N 5.723 126.135 120.400 0.020 0.000 2.464 5 K HA 0.150 4.487 4.320 0.028 0.000 0.252 5 K C -1.300 175.307 176.600 0.010 0.000 1.000 5 K CA -0.378 55.921 56.287 0.020 0.000 0.951 5 K CB 0.741 33.253 32.500 0.020 0.000 1.183 5 K HN 0.291 8.550 8.250 0.016 0.000 0.445 6 K N 1.647 122.054 120.400 0.011 0.000 2.371 6 K HA 0.314 4.628 4.320 -0.009 0.000 0.251 6 K C -1.676 174.920 176.600 -0.006 0.000 0.934 6 K CA -0.953 55.335 56.287 0.001 0.000 0.798 6 K CB 2.044 34.551 32.500 0.011 0.000 1.204 6 K HN 0.196 8.459 8.250 0.021 0.000 0.427 7 L N 1.614 122.820 121.223 -0.028 0.000 2.343 7 L HA 0.246 4.663 4.340 -0.042 -0.103 0.278 7 L C -1.372 175.472 176.870 -0.044 0.000 0.996 7 L CA -1.119 53.693 54.840 -0.048 0.000 0.831 7 L CB 1.624 43.632 42.059 -0.084 0.000 1.232 7 L HN 0.176 8.384 8.230 -0.037 0.000 0.413 8 H N 4.891 123.886 119.070 -0.125 0.000 2.504 8 H HA 0.159 4.666 4.556 -0.082 0.000 0.322 8 H C -0.882 174.374 175.328 -0.119 0.000 1.055 8 H CA -0.752 55.233 56.048 -0.106 0.000 1.231 8 H CB 2.091 31.799 29.762 -0.091 0.000 1.417 8 H HN 0.357 8.712 8.280 0.002 -0.074 0.472 9 K N 6.974 127.375 120.400 0.001 0.000 2.338 9 K HA 0.011 4.510 4.320 0.016 -0.170 0.290 9 K C -0.595 176.115 176.600 0.184 0.000 1.069 9 K CA 0.301 56.612 56.287 0.039 0.000 0.941 9 K CB 0.217 32.683 32.500 -0.058 0.000 1.023 9 K HN 0.438 8.543 8.250 -0.243 0.000 0.477 10 E N 5.685 125.969 120.200 0.140 0.000 2.234 10 E HA 0.405 4.853 4.350 0.163 0.000 0.266 10 E C -2.464 174.206 176.600 0.117 0.000 0.877 10 E CA -3.536 52.951 56.400 0.145 0.000 0.758 10 E CB 2.771 32.563 29.700 0.153 0.000 1.170 10 E HN -0.304 8.099 8.360 0.071 0.000 0.415 11 P HA -0.083 4.390 4.420 0.087 0.000 0.260 11 P C -1.913 175.464 177.300 0.129 0.000 1.185 11 P CA 0.251 63.410 63.100 0.099 0.000 0.763 11 P CB -0.149 31.597 31.700 0.077 0.000 0.776 12 A N 4.114 127.006 122.820 0.119 0.000 2.530 12 A HA 0.476 5.012 4.320 0.161 -0.119 0.279 12 A C -1.610 176.033 177.584 0.098 0.000 1.109 12 A CA -0.912 51.207 52.037 0.136 0.000 0.763 12 A CB 2.971 22.052 19.000 0.135 0.000 1.257 12 A HN 0.063 8.174 8.150 0.103 0.101 0.424 13 T N 2.883 117.486 114.554 0.082 0.000 2.876 13 T HA 0.242 4.617 4.350 0.041 0.000 0.289 13 T C -0.013 174.716 174.700 0.049 0.000 1.014 13 T CA -1.562 60.569 62.100 0.051 0.000 0.986 13 T CB 1.998 70.888 68.868 0.036 0.000 1.021 13 T HN 0.167 8.462 8.240 0.091 0.000 0.458 14 L N 6.345 127.585 121.223 0.029 0.000 2.456 14 L HA -0.088 4.374 4.340 0.048 -0.093 0.272 14 L C 0.652 177.537 176.870 0.025 0.000 1.189 14 L CA 1.134 55.991 54.840 0.029 0.000 0.846 14 L CB 0.592 42.655 42.059 0.007 0.000 1.111 14 L HN 0.424 8.661 8.230 0.012 0.000 0.475 15 I N -2.110 118.478 120.570 0.031 0.000 2.852 15 I HA 0.054 4.237 4.170 0.021 0.000 0.264 15 I C 0.329 176.456 176.117 0.018 0.000 1.179 15 I CA 0.986 62.301 61.300 0.025 0.000 1.480 15 I CB 0.717 38.734 38.000 0.030 0.000 1.111 15 I HN -0.264 7.970 8.210 0.040 0.000 0.441 16 K N 0.294 120.705 120.400 0.019 0.000 2.713 16 K HA 0.062 4.387 4.320 0.008 0.000 0.304 16 K C -2.474 174.137 176.600 0.017 0.000 1.240 16 K CA 0.195 56.491 56.287 0.015 0.000 1.080 16 K CB 1.749 34.259 32.500 0.017 0.000 1.387 16 K HN -0.280 7.985 8.250 0.025 0.000 0.527 17 A N 4.863 127.688 122.820 0.008 0.000 2.252 17 A HA 0.207 4.539 4.320 0.019 0.000 0.309 17 A C -0.385 177.205 177.584 0.010 0.000 1.285 17 A CA -0.682 51.360 52.037 0.008 0.000 0.900 17 A CB 0.831 19.824 19.000 -0.011 0.000 1.157 17 A HN 0.132 8.282 8.150 0.001 0.000 0.536 18 I N 2.640 123.222 120.570 0.019 0.000 2.584 18 I HA -0.373 3.808 4.170 0.018 0.000 0.255 18 I C 0.679 176.811 176.117 0.024 0.000 1.145 18 I CA 2.345 63.658 61.300 0.021 0.000 1.462 18 I CB 0.494 38.509 38.000 0.025 0.000 1.102 18 I HN -0.029 8.196 8.210 0.025 0.000 0.433 19 D N -2.836 117.580 120.400 0.026 0.000 4.271 19 D HA -0.439 4.221 4.640 0.032 0.000 0.214 19 D C 1.119 177.440 176.300 0.034 0.000 1.148 19 D CA 3.161 57.178 54.000 0.029 0.000 2.322 19 D CB -2.118 38.697 40.800 0.026 0.000 1.183 19 D HN -0.435 7.952 8.370 0.027 0.000 0.405 20 G N -0.211 108.609 108.800 0.034 0.000 2.479 20 G HA2 -0.250 3.731 3.960 0.036 0.000 0.220 20 G HA3 -0.250 3.730 3.960 0.034 0.000 0.220 20 G C -0.973 173.945 174.900 0.030 0.000 1.115 20 G CA 1.279 46.400 45.100 0.034 0.000 0.757 20 G HN 0.313 8.562 8.290 0.033 0.060 0.560 21 D N -1.355 119.063 120.400 0.030 0.000 3.137 21 D HA 0.159 4.814 4.640 0.026 0.000 0.236 21 D C -1.150 175.169 176.300 0.032 0.000 1.557 21 D CA 0.663 54.680 54.000 0.029 0.000 1.305 21 D CB 1.626 42.443 40.800 0.027 0.000 1.065 21 D HN -0.052 8.291 8.370 0.030 0.045 0.290 22 T N -1.212 113.363 114.554 0.036 0.000 2.868 22 T HA 0.276 4.652 4.350 0.044 0.000 0.306 22 T C -1.940 172.790 174.700 0.049 0.000 1.224 22 T CA -1.372 60.754 62.100 0.044 0.000 1.012 22 T CB 3.211 72.106 68.868 0.045 0.000 1.221 22 T HN -0.627 7.633 8.240 0.034 0.000 0.499 23 V N -3.523 116.431 119.914 0.066 0.000 2.876 23 V HA 0.497 4.647 4.120 0.049 0.000 0.312 23 V C -2.222 173.923 176.094 0.086 0.000 1.085 23 V CA -2.975 59.365 62.300 0.067 0.000 0.945 23 V CB 2.675 34.538 31.823 0.066 0.000 1.017 23 V HN 0.404 8.638 8.190 0.074 0.000 0.428 24 K N 3.110 123.554 120.400 0.073 0.000 2.443 24 K HA 0.311 4.804 4.320 0.105 -0.109 0.252 24 K C -1.553 175.098 176.600 0.085 0.000 0.933 24 K CA -0.772 55.567 56.287 0.085 0.000 0.792 24 K CB 3.215 35.758 32.500 0.072 0.000 1.185 24 K HN 0.229 8.513 8.250 0.056 0.000 0.425 25 L N 2.344 123.634 121.223 0.112 0.000 2.387 25 L HA 0.336 4.728 4.340 0.087 0.000 0.266 25 L C -0.889 176.060 176.870 0.132 0.000 1.059 25 L CA -1.514 53.396 54.840 0.116 0.000 0.801 25 L CB 2.727 44.872 42.059 0.144 0.000 1.223 25 L HN 0.910 9.086 8.230 0.130 0.132 0.456 26 M N 1.774 121.454 119.600 0.134 0.000 2.131 26 M HA 0.154 4.709 4.480 0.125 0.000 0.345 26 M C -2.265 174.163 176.300 0.213 0.000 1.060 26 M CA -0.482 54.900 55.300 0.137 0.000 1.011 26 M CB 0.636 33.291 32.600 0.091 0.000 1.328 26 M HN -0.026 8.337 8.290 0.122 0.000 0.396 27 Y N 7.000 127.337 120.300 0.061 0.000 2.376 27 Y HA 0.331 4.907 4.550 0.044 0.000 0.326 27 Y C -0.859 175.059 175.900 0.030 0.000 0.970 27 Y CA -2.574 55.558 58.100 0.053 0.000 1.248 27 Y CB 1.599 40.110 38.460 0.085 0.000 1.117 27 Y HN -0.033 8.395 8.280 0.247 0.000 0.476 28 K N 7.333 127.564 120.400 -0.281 0.000 3.020 28 K HA -0.469 3.715 4.320 -0.226 0.000 0.266 28 K C -0.275 176.233 176.600 -0.154 0.000 1.067 28 K CA 0.921 57.017 56.287 -0.319 0.000 0.780 28 K CB -1.941 30.207 32.500 -0.586 0.000 1.220 28 K HN 1.047 9.228 8.250 -0.114 0.000 0.483 29 G N -5.850 102.915 108.800 -0.059 0.000 2.179 29 G HA2 -0.350 3.612 3.960 0.002 0.000 0.260 29 G HA3 -0.350 3.591 3.960 -0.032 0.000 0.260 29 G C -0.778 174.124 174.900 0.003 0.000 0.977 29 G CA -0.046 45.042 45.100 -0.020 0.000 0.641 29 G HN 0.004 8.246 8.290 -0.027 0.032 0.533 30 Q N 2.207 122.012 119.800 0.009 0.000 2.279 30 Q HA 0.304 4.667 4.340 0.037 0.000 0.256 30 Q C -1.737 174.324 176.000 0.102 0.000 0.937 30 Q CA -3.277 52.558 55.803 0.053 0.000 0.933 30 Q CB 0.565 29.342 28.738 0.065 0.000 1.189 30 Q HN -0.084 7.959 8.270 -0.027 0.211 0.417 31 P HA 0.089 4.696 4.420 0.097 -0.129 0.252 31 P C -1.591 175.780 177.300 0.118 0.000 1.727 31 P CA -0.473 62.684 63.100 0.095 0.000 1.134 31 P CB -0.583 31.159 31.700 0.071 0.000 1.876 32 M N 5.774 125.466 119.600 0.153 0.000 2.108 32 M HA 0.092 4.665 4.480 0.154 0.000 0.347 32 M C -0.827 175.566 176.300 0.154 0.000 1.326 32 M CA -0.157 55.244 55.300 0.168 0.000 1.126 32 M CB 1.401 34.133 32.600 0.221 0.000 1.606 32 M HN -0.236 8.130 8.290 0.167 0.024 0.462 33 T N 7.317 121.952 114.554 0.135 0.000 2.899 33 T HA 0.209 4.787 4.350 0.135 -0.147 0.284 33 T C -1.448 173.328 174.700 0.126 0.000 1.004 33 T CA -0.859 61.318 62.100 0.127 0.000 1.043 33 T CB 1.425 70.357 68.868 0.106 0.000 1.013 33 T HN 0.222 8.539 8.240 0.129 0.000 0.518 34 F N 8.701 128.629 119.950 -0.037 0.000 2.434 34 F HA 0.406 5.118 4.527 -0.121 -0.258 0.367 34 F C -1.054 174.653 175.800 -0.154 0.000 1.093 34 F CA -1.444 56.497 58.000 -0.100 0.000 1.085 34 F CB 1.483 40.434 39.000 -0.081 0.000 1.322 34 F HN -0.399 8.023 8.300 0.204 0.000 0.452 35 R N 4.687 124.917 120.500 -0.449 0.000 1.282 35 R HA -0.334 3.553 4.340 -0.755 0.000 0.415 35 R C -2.353 173.834 176.300 -0.188 0.000 1.333 35 R CA 0.717 56.560 56.100 -0.428 0.000 1.160 35 R CB 0.084 30.249 30.300 -0.225 0.000 3.395 35 R HN -0.102 7.780 8.270 -0.647 0.000 0.494 36 L N 1.426 122.533 121.223 -0.193 0.000 2.271 36 L HA 0.213 4.556 4.340 0.006 0.000 0.265 36 L C -0.021 176.855 176.870 0.011 0.000 1.013 36 L CA -1.895 52.939 54.840 -0.010 0.000 0.820 36 L CB 2.001 44.124 42.059 0.107 0.000 1.352 36 L HN -0.131 7.874 8.230 -0.375 0.000 0.443 37 L N 1.390 122.635 121.223 0.036 0.000 2.791 37 L HA -0.226 4.127 4.340 0.021 0.000 0.276 37 L C 0.414 177.309 176.870 0.043 0.000 1.136 37 L CA 0.413 55.273 54.840 0.032 0.000 1.008 37 L CB -1.347 40.731 42.059 0.033 0.000 1.348 37 L HN 0.254 8.510 8.230 0.044 0.000 0.476 38 L N 5.847 127.089 121.223 0.032 0.000 2.348 38 L HA -0.125 4.257 4.340 0.070 0.000 0.200 38 L C -0.086 176.804 176.870 0.034 0.000 1.154 38 L CA 0.100 54.965 54.840 0.041 0.000 0.856 38 L CB 0.673 42.746 42.059 0.024 0.000 1.297 38 L HN -0.111 8.129 8.230 0.016 0.000 0.550 39 V N -0.938 118.994 119.914 0.030 0.000 2.963 39 V HA -0.080 4.052 4.120 0.020 0.000 0.306 39 V C -0.308 175.794 176.094 0.014 0.000 1.077 39 V CA 0.297 62.609 62.300 0.020 0.000 1.124 39 V CB 0.652 32.485 31.823 0.016 0.000 0.987 39 V HN -0.234 7.975 8.190 0.033 0.000 0.487 40 D N 2.634 123.040 120.400 0.010 0.000 2.343 40 D HA -0.024 4.620 4.640 0.007 0.000 0.255 40 D C -0.610 175.693 176.300 0.004 0.000 1.187 40 D CA 0.511 54.515 54.000 0.006 0.000 0.875 40 D CB 0.409 41.211 40.800 0.002 0.000 1.136 40 D HN 0.130 8.506 8.370 0.010 0.000 0.469 41 T N 4.444 119.001 114.554 0.005 0.000 2.738 41 T HA 0.418 4.771 4.350 0.005 0.000 0.298 41 T C -0.368 174.332 174.700 -0.000 0.000 0.962 41 T CA -3.369 58.734 62.100 0.006 0.000 0.972 41 T CB 0.584 69.459 68.868 0.012 0.000 0.928 41 T HN 0.203 8.446 8.240 0.006 0.000 0.474 42 P HA -0.026 4.380 4.420 -0.023 0.000 0.221 42 P C -0.384 176.908 177.300 -0.012 0.000 1.150 42 P CA 1.297 64.389 63.100 -0.014 0.000 0.800 42 P CB 0.283 31.977 31.700 -0.011 0.000 0.787 43 E N -2.566 117.637 120.200 0.005 0.000 3.105 43 E HA 0.265 4.627 4.350 0.020 0.000 0.219 43 E C -1.042 175.587 176.600 0.049 0.000 1.064 43 E CA -0.419 55.994 56.400 0.023 0.000 1.342 43 E CB -0.074 29.637 29.700 0.019 0.000 1.295 43 E HN -0.065 8.267 8.360 0.007 0.032 0.438 44 T N -0.880 113.709 114.554 0.059 0.000 3.739 44 T HA 0.043 4.464 4.350 0.118 0.000 0.306 44 T C -0.769 173.995 174.700 0.106 0.000 0.912 44 T CA 1.169 63.321 62.100 0.087 0.000 1.117 44 T CB 1.585 70.479 68.868 0.044 0.000 1.129 44 T HN -0.453 7.741 8.240 0.031 0.064 0.514 45 K N 5.296 125.720 120.400 0.041 0.000 2.253 45 K HA -0.325 4.018 4.320 0.038 0.000 0.273 45 K C -0.589 176.003 176.600 -0.013 0.000 1.118 45 K CA 0.903 57.202 56.287 0.019 0.000 1.100 45 K CB -0.593 31.901 32.500 -0.011 0.000 0.932 45 K HN -0.439 7.824 8.250 0.021 0.000 0.433 46 H N 5.799 124.853 119.070 -0.027 0.000 2.499 46 H HA 0.340 4.877 4.556 -0.032 0.000 0.340 46 H C -0.564 174.739 175.328 -0.042 0.000 1.148 46 H CA -1.990 54.036 56.048 -0.037 0.000 1.215 46 H CB 2.437 32.170 29.762 -0.048 0.000 1.529 46 H HN -0.328 8.043 8.280 0.152 0.000 0.510 47 P HA -0.072 4.348 4.420 0.000 0.000 0.220 47 P C 0.445 177.748 177.300 0.005 0.000 1.152 47 P CA 1.245 64.351 63.100 0.010 0.000 0.812 47 P CB 0.724 32.417 31.700 -0.012 0.000 0.792 48 K N -0.780 119.630 120.400 0.016 0.000 1.984 48 K HA -0.301 3.946 4.320 -0.121 0.000 0.209 48 K C 2.146 178.629 176.600 -0.196 0.000 1.046 48 K CA 2.385 58.606 56.287 -0.110 0.000 0.934 48 K CB -0.357 32.062 32.500 -0.134 0.000 0.717 48 K HN 0.126 8.443 8.250 0.111 0.000 0.438 49 K N -3.836 116.489 120.400 -0.125 0.000 2.186 49 K HA -0.020 4.272 4.320 -0.186 -0.083 0.202 49 K C 1.963 178.554 176.600 -0.016 0.000 1.052 49 K CA 1.475 57.698 56.287 -0.105 0.000 0.965 49 K CB 0.627 33.082 32.500 -0.075 0.000 0.746 49 K HN -0.015 8.204 8.250 -0.051 0.000 0.457 50 G N -1.629 107.179 108.800 0.013 0.000 2.855 50 G HA2 -0.416 3.670 3.960 0.025 0.000 0.231 50 G HA3 -0.416 3.558 3.960 0.023 0.000 0.231 50 G C -0.090 174.827 174.900 0.029 0.000 1.242 50 G CA 1.973 47.087 45.100 0.024 0.000 0.789 50 G HN 0.415 8.620 8.290 0.031 0.103 0.517 51 V N -4.527 115.404 119.914 0.028 0.000 3.278 51 V HA 0.322 4.457 4.120 0.025 0.000 0.215 51 V C -0.292 175.815 176.094 0.021 0.000 1.287 51 V CA 0.409 62.725 62.300 0.026 0.000 1.302 51 V CB 1.486 33.325 31.823 0.028 0.000 1.228 51 V HN -0.182 7.927 8.190 0.028 0.098 0.523 52 E N -0.703 119.510 120.200 0.021 0.000 2.538 52 E HA 0.172 4.526 4.350 0.007 0.000 0.188 52 E C 0.487 177.090 176.600 0.006 0.000 1.014 52 E CA 0.689 57.096 56.400 0.012 0.000 1.140 52 E CB 1.724 31.432 29.700 0.013 0.000 1.262 52 E HN 0.120 8.498 8.360 0.030 0.000 0.488 53 K N -3.945 116.473 120.400 0.031 0.000 2.410 53 K HA 0.181 4.498 4.320 -0.006 0.000 0.204 53 K C 1.265 177.890 176.600 0.043 0.000 1.268 53 K CA 1.105 57.419 56.287 0.044 0.000 0.896 53 K CB 2.310 34.868 32.500 0.096 0.000 1.401 53 K HN -0.349 7.930 8.250 0.049 0.000 0.479 54 Y N -2.942 117.350 120.300 -0.014 0.000 2.512 54 Y HA -0.003 4.662 4.550 -0.003 -0.117 0.268 54 Y C 0.310 176.214 175.900 0.006 0.000 1.102 54 Y CA 0.697 58.794 58.100 -0.005 0.000 1.261 54 Y CB 3.674 42.128 38.460 -0.010 0.000 1.250 54 Y HN -0.551 7.846 8.280 0.195 0.000 0.506 55 G N -0.613 108.272 108.800 0.141 0.000 2.866 55 G HA2 -0.345 3.655 3.960 0.067 0.000 0.274 55 G HA3 -0.345 3.692 3.960 0.073 -0.033 0.274 55 G C -1.738 173.220 174.900 0.097 0.000 1.413 55 G CA 0.233 45.387 45.100 0.090 0.000 0.997 55 G HN -0.253 8.119 8.290 0.136 0.000 0.559 56 P HA -0.293 4.165 4.420 0.063 0.000 0.218 56 P C 0.979 178.329 177.300 0.083 0.000 1.147 56 P CA 2.562 65.710 63.100 0.080 0.000 0.827 56 P CB -0.096 31.652 31.700 0.080 0.000 0.778 57 E N -1.904 118.358 120.200 0.103 0.000 2.000 57 E HA -0.437 3.934 4.350 0.036 0.000 0.199 57 E C 1.864 178.501 176.600 0.062 0.000 1.011 57 E CA 3.862 60.294 56.400 0.054 0.000 0.836 57 E CB -0.882 28.819 29.700 0.001 0.000 0.778 57 E HN 0.100 8.511 8.360 0.155 0.042 0.462 58 A N -1.642 121.210 122.820 0.054 0.000 2.032 58 A HA -0.288 4.053 4.320 0.036 0.000 0.221 58 A C 2.137 179.777 177.584 0.094 0.000 1.165 58 A CA 2.890 54.960 52.037 0.054 0.000 0.645 58 A CB -1.263 17.754 19.000 0.029 0.000 0.807 58 A HN -0.017 8.171 8.150 0.063 0.000 0.453 59 S N -1.092 114.654 115.700 0.076 0.000 2.371 59 S HA -0.281 4.220 4.470 0.053 0.000 0.224 59 S C 1.976 176.615 174.600 0.066 0.000 1.029 59 S CA 3.171 61.408 58.200 0.062 0.000 0.978 59 S CB -0.107 63.123 63.200 0.050 0.000 0.833 59 S HN -0.558 7.666 8.310 0.072 0.129 0.466 60 A N 2.273 125.139 122.820 0.077 0.000 1.902 60 A HA -0.308 4.034 4.320 0.036 0.000 0.217 60 A C 1.771 179.403 177.584 0.080 0.000 1.181 60 A CA 3.148 55.224 52.037 0.065 0.000 0.623 60 A CB -0.890 18.149 19.000 0.065 0.000 0.818 60 A HN 0.363 8.371 8.150 0.079 0.190 0.443 61 F N -1.924 118.010 119.950 -0.027 0.000 2.134 61 F HA -0.345 4.163 4.527 -0.032 0.000 0.299 61 F C 1.653 177.431 175.800 -0.037 0.000 1.097 61 F CA 3.769 61.749 58.000 -0.033 0.000 1.264 61 F CB 0.399 39.377 39.000 -0.038 0.000 1.001 61 F HN -0.255 8.199 8.300 0.256 0.000 0.479 62 T N 0.166 114.783 114.554 0.106 0.000 2.985 62 T HA -0.353 3.977 4.350 -0.033 0.000 0.266 62 T C 1.644 176.314 174.700 -0.049 0.000 1.076 62 T CA 4.251 66.353 62.100 0.003 0.000 1.135 62 T CB -0.256 68.622 68.868 0.017 0.000 0.890 62 T HN -0.409 7.934 8.240 0.173 0.000 0.480 63 K N 0.340 120.724 120.400 -0.027 0.000 2.211 63 K HA -0.318 3.987 4.320 -0.025 0.000 0.204 63 K C 1.990 178.552 176.600 -0.063 0.000 1.047 63 K CA 3.147 59.414 56.287 -0.032 0.000 0.935 63 K CB -0.702 31.791 32.500 -0.011 0.000 0.728 63 K HN 0.333 8.352 8.250 0.006 0.235 0.452 64 K N -1.337 118.997 120.400 -0.111 0.000 2.242 64 K HA 0.023 4.286 4.320 -0.096 0.000 0.200 64 K C 1.487 177.998 176.600 -0.150 0.000 1.050 64 K CA 1.653 57.858 56.287 -0.137 0.000 0.981 64 K CB 0.046 32.429 32.500 -0.195 0.000 0.795 64 K HN -0.646 7.494 8.250 -0.132 0.032 0.477 65 M N -1.013 118.479 119.600 -0.180 0.000 2.539 65 M HA -0.236 4.146 4.480 -0.164 0.000 0.261 65 M C 1.376 177.620 176.300 -0.094 0.000 1.069 65 M CA 3.272 58.481 55.300 -0.151 0.000 1.081 65 M CB -0.277 32.235 32.600 -0.146 0.000 1.412 65 M HN -0.546 7.525 8.290 -0.199 0.099 0.482 66 V N -8.945 110.923 119.914 -0.077 0.000 3.090 66 V HA 0.169 4.262 4.120 -0.044 0.000 0.237 66 V C 0.614 176.687 176.094 -0.036 0.000 1.209 66 V CA 0.726 62.997 62.300 -0.049 0.000 1.209 66 V CB 0.429 32.226 31.823 -0.043 0.000 0.971 66 V HN -0.735 7.339 8.190 -0.083 0.067 0.477 67 E N 0.290 120.466 120.200 -0.040 0.000 2.005 67 E HA -0.384 3.955 4.350 -0.019 0.000 0.191 67 E C 1.082 177.663 176.600 -0.032 0.000 0.987 67 E CA 3.210 59.592 56.400 -0.030 0.000 0.814 67 E CB 0.260 29.942 29.700 -0.030 0.000 0.772 67 E HN -0.637 7.692 8.360 -0.051 0.000 0.453 68 N N -2.168 116.504 118.700 -0.046 0.000 2.220 68 N HA -0.036 4.685 4.740 -0.032 0.000 0.182 68 N C 1.332 176.814 175.510 -0.046 0.000 1.023 68 N CA 1.727 54.750 53.050 -0.044 0.000 0.856 68 N CB 0.933 39.388 38.487 -0.054 0.000 0.997 68 N HN -0.791 7.555 8.380 -0.058 0.000 0.429 69 A N 0.006 122.787 122.820 -0.065 0.000 3.077 69 A HA 0.104 4.395 4.320 -0.050 0.000 0.255 69 A C -1.224 176.337 177.584 -0.038 0.000 1.728 69 A CA -0.783 51.217 52.037 -0.060 0.000 1.383 69 A CB -1.906 17.038 19.000 -0.095 0.000 1.097 69 A HN 0.536 8.524 8.150 -0.081 0.114 0.634 70 K N -0.897 119.489 120.400 -0.022 0.000 3.006 70 K HA -0.010 4.306 4.320 -0.008 0.000 0.265 70 K C -0.690 175.914 176.600 0.006 0.000 1.279 70 K CA -0.003 56.281 56.287 -0.006 0.000 1.229 70 K CB -1.858 30.642 32.500 -0.001 0.000 1.555 70 K HN -0.109 8.052 8.250 -0.023 0.076 0.300 71 K N -0.494 119.910 120.400 0.008 0.000 2.758 71 K HA 0.044 4.380 4.320 0.026 0.000 0.208 71 K C -1.337 175.290 176.600 0.045 0.000 1.091 71 K CA -1.100 55.201 56.287 0.023 0.000 1.059 71 K CB 0.554 33.063 32.500 0.016 0.000 0.801 71 K HN -0.245 7.924 8.250 -0.003 0.079 0.470 72 I N -0.820 119.778 120.570 0.047 0.000 2.612 72 I HA -0.026 4.424 4.170 0.099 -0.220 0.295 72 I C -0.884 175.295 176.117 0.102 0.000 1.011 72 I CA -0.753 60.592 61.300 0.076 0.000 1.326 72 I CB 1.937 39.963 38.000 0.043 0.000 1.427 72 I HN -0.416 7.748 8.210 0.033 0.066 0.537 73 E N 2.642 122.935 120.200 0.156 0.000 2.433 73 E HA 0.444 5.058 4.350 0.119 -0.193 0.278 73 E C -1.286 175.445 176.600 0.218 0.000 0.976 73 E CA -1.916 54.572 56.400 0.148 0.000 0.793 73 E CB 4.001 33.765 29.700 0.107 0.000 1.311 73 E HN -0.549 7.937 8.360 0.210 0.000 0.460 74 V N -3.687 116.307 119.914 0.133 0.000 2.334 74 V HA 0.363 4.929 4.120 0.469 -0.166 0.267 74 V C -0.603 175.558 176.094 0.111 0.000 1.040 74 V CA -2.300 60.103 62.300 0.172 0.000 0.866 74 V CB -0.188 31.462 31.823 -0.288 0.000 1.019 74 V HN 0.634 8.756 8.190 0.068 0.109 0.468 75 E N 9.245 129.661 120.200 0.360 0.000 2.282 75 E HA 0.112 4.442 4.350 -0.033 0.000 0.247 75 E C -1.825 174.820 176.600 0.076 0.000 1.113 75 E CA -0.798 55.654 56.400 0.088 0.000 1.095 75 E CB -1.178 28.423 29.700 -0.165 0.000 1.328 75 E HN 0.324 9.081 8.360 0.662 0.000 0.463 76 F N -4.222 115.598 119.950 -0.218 0.000 2.770 76 F HA 0.209 4.566 4.527 -0.283 0.000 0.334 76 F C -2.235 173.513 175.800 -0.087 0.000 1.116 76 F CA -1.191 56.652 58.000 -0.263 0.000 1.152 76 F CB 0.907 39.636 39.000 -0.452 0.000 1.418 76 F HN -0.689 7.412 8.300 -0.262 0.042 0.618 77 D N 2.699 123.055 120.400 -0.074 0.000 2.643 77 D HA 0.151 4.688 4.640 -0.172 0.000 0.244 77 D C 0.312 176.626 176.300 0.023 0.000 1.257 77 D CA -1.422 52.538 54.000 -0.068 0.000 0.831 77 D CB 0.948 41.747 40.800 -0.002 0.000 1.043 77 D HN 0.100 8.463 8.370 -0.013 0.000 0.488 78 K N -1.473 118.989 120.400 0.103 0.000 2.211 78 K HA -0.189 4.181 4.320 0.083 0.000 0.204 78 K C 0.717 177.379 176.600 0.102 0.000 1.047 78 K CA 1.228 57.586 56.287 0.119 0.000 0.935 78 K CB -0.025 32.580 32.500 0.175 0.000 0.728 78 K HN 0.063 8.340 8.250 0.171 0.076 0.452 79 G N -1.976 106.889 108.800 0.109 0.000 2.317 79 G HA2 -0.227 3.776 3.960 0.071 0.000 0.227 79 G HA3 -0.227 3.775 3.960 0.070 0.000 0.227 79 G C -1.434 173.541 174.900 0.126 0.000 1.042 79 G CA -0.141 45.013 45.100 0.091 0.000 0.623 79 G HN 0.033 8.368 8.290 0.120 0.027 0.509 80 Q N 0.452 120.340 119.800 0.146 0.000 2.296 80 Q HA -0.081 4.327 4.340 0.113 0.000 0.262 80 Q C -0.652 175.465 176.000 0.196 0.000 0.981 80 Q CA 0.397 56.285 55.803 0.142 0.000 0.905 80 Q CB 0.050 28.858 28.738 0.117 0.000 1.186 80 Q HN 0.035 8.299 8.270 0.148 0.095 0.399 81 R N 0.777 121.379 120.500 0.170 0.000 2.279 81 R HA 0.144 4.646 4.340 0.270 0.000 0.195 81 R C -0.619 175.765 176.300 0.140 0.000 0.905 81 R CA 0.291 56.510 56.100 0.199 0.000 1.044 81 R CB 1.506 31.924 30.300 0.197 0.000 1.056 81 R HN 0.563 8.913 8.270 0.133 0.000 0.535 82 T N -2.927 111.687 114.554 0.101 0.000 2.971 82 T HA 0.158 4.551 4.350 0.072 0.000 0.304 82 T C -1.211 173.518 174.700 0.049 0.000 1.038 82 T CA -0.565 61.576 62.100 0.068 0.000 1.007 82 T CB 0.774 69.673 68.868 0.052 0.000 1.055 82 T HN -0.609 7.690 8.240 0.098 0.000 0.451 83 D N 5.179 125.600 120.400 0.035 0.000 1.502 83 D HA -0.046 4.602 4.640 0.013 0.000 0.842 83 D C -0.165 176.145 176.300 0.015 0.000 0.381 83 D CA 1.507 55.520 54.000 0.023 0.000 1.367 83 D CB 0.091 40.912 40.800 0.035 0.000 0.980 83 D HN 0.265 8.657 8.370 0.037 0.000 0.382 84 K N -0.472 119.944 120.400 0.026 0.000 2.017 84 K HA -0.137 4.193 4.320 0.016 0.000 0.207 84 K C 0.272 176.907 176.600 0.057 0.000 1.035 84 K CA 2.009 58.313 56.287 0.027 0.000 0.947 84 K CB 0.000 32.505 32.500 0.009 0.000 0.749 84 K HN 0.094 8.364 8.250 0.034 0.000 0.443 85 Y N -2.781 117.477 120.300 -0.071 0.000 2.426 85 Y HA 0.183 4.696 4.550 -0.062 0.000 0.249 85 Y C -1.205 174.664 175.900 -0.051 0.000 1.103 85 Y CA 0.224 58.280 58.100 -0.074 0.000 1.256 85 Y CB 0.945 39.335 38.460 -0.118 0.000 1.208 85 Y HN -0.485 7.872 8.280 0.129 0.000 0.519 86 G N -0.347 108.456 108.800 0.005 0.000 2.309 86 G HA2 -0.238 3.711 3.960 -0.019 0.000 0.183 86 G HA3 -0.238 3.628 3.960 -0.157 0.000 0.183 86 G C -0.780 174.169 174.900 0.081 0.000 1.063 86 G CA -0.041 45.039 45.100 -0.033 0.000 0.768 86 G HN -0.507 7.821 8.290 0.064 0.000 0.490 87 R N -4.002 116.574 120.500 0.127 0.000 3.701 87 R HA -0.327 4.254 4.340 0.117 -0.170 0.350 87 R C -1.081 175.301 176.300 0.137 0.000 1.134 87 R CA 0.243 56.421 56.100 0.131 0.000 0.884 87 R CB -0.985 29.389 30.300 0.123 0.000 1.505 87 R HN -0.188 8.149 8.270 0.111 0.000 0.500 88 G N -4.795 104.100 108.800 0.159 0.000 2.921 88 G HA2 -0.041 4.094 3.960 -0.093 0.000 0.213 88 G HA3 -0.041 3.768 3.960 -0.252 0.000 0.213 88 G C -1.555 173.071 174.900 -0.458 0.000 1.143 88 G CA -0.259 44.769 45.100 -0.119 0.000 0.764 88 G HN -0.388 8.041 8.290 0.233 0.000 0.542 89 L N -0.127 120.915 121.223 -0.303 0.000 2.298 89 L HA 0.378 4.233 4.340 -0.809 0.000 0.284 89 L C -1.928 174.800 176.870 -0.235 0.000 1.013 89 L CA -0.557 54.025 54.840 -0.429 0.000 0.824 89 L CB 0.855 42.720 42.059 -0.323 0.000 1.221 89 L HN -0.383 7.777 8.230 -0.118 0.000 0.418 90 A N 5.581 128.350 122.820 -0.085 0.000 2.427 90 A HA 0.190 4.310 4.320 -0.332 0.000 0.298 90 A C -1.983 175.600 177.584 -0.001 0.000 1.036 90 A CA -1.041 50.971 52.037 -0.041 0.000 0.701 90 A CB 2.442 21.551 19.000 0.182 0.000 1.250 90 A HN -0.020 8.138 8.150 0.014 0.000 0.412 91 Y N 1.494 121.608 120.300 -0.310 0.000 2.650 91 Y HA -0.191 4.287 4.550 -0.121 0.000 0.331 91 Y C -0.283 175.630 175.900 0.023 0.000 1.165 91 Y CA 1.563 59.612 58.100 -0.086 0.000 1.473 91 Y CB 0.553 39.082 38.460 0.115 0.000 1.224 91 Y HN 0.122 8.128 8.280 -0.456 0.000 0.533 92 I N -0.948 119.558 120.570 -0.107 0.000 2.382 92 I HA 0.356 4.551 4.170 0.041 0.000 0.285 92 I C -1.890 174.057 176.117 -0.283 0.000 1.007 92 I CA -1.062 60.157 61.300 -0.135 0.000 1.142 92 I CB 1.441 39.271 38.000 -0.283 0.000 1.289 92 I HN -0.211 7.831 8.210 -0.279 0.000 0.453 93 Y N 6.646 126.978 120.300 0.052 0.000 2.837 93 Y HA 0.358 5.058 4.550 0.035 -0.129 0.356 93 Y C -0.589 175.323 175.900 0.020 0.000 1.035 93 Y CA -1.700 56.427 58.100 0.045 0.000 1.165 93 Y CB 0.239 38.742 38.460 0.071 0.000 1.147 93 Y HN -0.263 8.168 8.280 0.250 0.000 0.628 94 A N 3.155 126.019 122.820 0.074 0.000 2.404 94 A HA -0.054 4.435 4.320 0.051 -0.139 0.273 94 A C -0.673 176.941 177.584 0.050 0.000 1.144 94 A CA 0.071 52.132 52.037 0.040 0.000 0.806 94 A CB -0.175 18.814 19.000 -0.019 0.000 1.080 94 A HN 0.368 8.520 8.150 0.003 0.000 0.509 95 D N 4.195 124.622 120.400 0.046 0.000 2.716 95 D HA -0.300 4.357 4.640 0.029 0.000 0.239 95 D C 0.343 176.679 176.300 0.059 0.000 1.125 95 D CA 0.565 54.587 54.000 0.037 0.000 0.681 95 D CB -1.149 39.659 40.800 0.014 0.000 1.070 95 D HN 0.366 8.612 8.370 0.045 0.150 0.432 96 G N -4.259 104.590 108.800 0.082 0.000 2.233 96 G HA2 -0.464 3.546 3.960 0.083 0.000 0.270 96 G HA3 -0.464 3.528 3.960 0.054 0.000 0.270 96 G C -1.217 173.768 174.900 0.141 0.000 1.011 96 G CA 0.473 45.627 45.100 0.089 0.000 0.762 96 G HN 0.188 8.530 8.290 0.087 0.000 0.511 97 K N -2.361 118.144 120.400 0.174 0.000 2.532 97 K HA 0.217 4.674 4.320 0.227 0.000 0.265 97 K C -1.962 174.710 176.600 0.119 0.000 0.948 97 K CA -2.365 54.025 56.287 0.170 0.000 0.842 97 K CB 3.686 36.241 32.500 0.092 0.000 1.392 97 K HN -0.705 7.464 8.250 0.153 0.173 0.436 98 M N 0.504 120.125 119.600 0.034 0.000 2.250 98 M HA -0.031 4.491 4.480 -0.298 -0.220 0.344 98 M C 0.984 177.229 176.300 -0.091 0.000 1.150 98 M CA 1.006 56.206 55.300 -0.168 0.000 1.147 98 M CB 1.361 33.813 32.600 -0.246 0.000 1.498 98 M HN 0.425 8.768 8.290 0.087 0.000 0.461 99 V N 1.248 121.080 119.914 -0.137 0.000 2.825 99 V HA -0.151 3.969 4.120 -0.001 0.000 0.246 99 V C 0.881 176.933 176.094 -0.070 0.000 1.068 99 V CA 1.989 64.245 62.300 -0.074 0.000 1.088 99 V CB 0.365 32.120 31.823 -0.112 0.000 0.733 99 V HN 0.131 8.190 8.190 -0.219 0.000 0.468 100 N N -1.298 117.322 118.700 -0.132 0.000 2.381 100 N HA -0.324 4.370 4.740 -0.077 0.000 0.182 100 N C 0.708 176.182 175.510 -0.059 0.000 1.025 100 N CA 3.108 56.102 53.050 -0.094 0.000 0.888 100 N CB 0.081 38.508 38.487 -0.099 0.000 0.965 100 N HN 0.259 8.523 8.380 -0.195 0.000 0.438 101 E N -3.307 116.859 120.200 -0.057 0.000 2.400 101 E HA -0.023 4.307 4.350 -0.033 0.000 0.195 101 E C -0.528 176.061 176.600 -0.019 0.000 1.012 101 E CA 1.058 57.439 56.400 -0.033 0.000 0.875 101 E CB 0.253 29.939 29.700 -0.022 0.000 0.859 101 E HN -0.141 8.139 8.360 -0.076 0.035 0.498 102 A N 0.294 123.114 122.820 -0.000 0.000 1.823 102 A HA -0.143 4.196 4.320 0.030 0.000 0.214 102 A C 0.992 178.538 177.584 -0.063 0.000 1.227 102 A CA 2.549 54.602 52.037 0.027 0.000 0.616 102 A CB 0.108 19.203 19.000 0.160 0.000 0.874 102 A HN -0.737 7.253 8.150 -0.002 0.159 0.455 103 L N -7.114 114.037 121.223 -0.120 0.000 2.672 103 L HA 0.326 4.526 4.340 -0.233 0.000 0.236 103 L C 1.925 178.712 176.870 -0.138 0.000 1.092 103 L CA 0.819 55.509 54.840 -0.251 0.000 0.887 103 L CB -0.028 41.660 42.059 -0.619 0.000 1.168 103 L HN -0.363 7.851 8.230 -0.027 0.000 0.502 104 V N 2.829 122.700 119.914 -0.072 0.000 2.667 104 V HA -0.400 3.695 4.120 -0.042 0.000 0.252 104 V C 2.078 178.147 176.094 -0.041 0.000 1.065 104 V CA 4.201 66.474 62.300 -0.044 0.000 1.083 104 V CB -0.886 30.921 31.823 -0.027 0.000 0.692 104 V HN -0.848 7.312 8.190 -0.049 0.000 0.468 105 R N -1.053 119.419 120.500 -0.046 0.000 2.235 105 R HA -0.217 4.104 4.340 -0.031 0.000 0.213 105 R C 0.985 177.261 176.300 -0.040 0.000 1.059 105 R CA 1.961 58.038 56.100 -0.038 0.000 0.997 105 R CB -0.608 29.672 30.300 -0.034 0.000 0.884 105 R HN -0.082 8.132 8.270 -0.051 0.025 0.462 106 Q N -2.323 117.444 119.800 -0.055 0.000 2.322 106 Q HA -0.033 4.280 4.340 -0.045 0.000 0.203 106 Q C -0.586 175.390 176.000 -0.040 0.000 0.923 106 Q CA -0.177 55.593 55.803 -0.054 0.000 0.949 106 Q CB 0.296 28.985 28.738 -0.080 0.000 1.039 106 Q HN -0.678 7.375 8.270 -0.069 0.174 0.496 107 G N -2.189 106.592 108.800 -0.032 0.000 2.167 107 G HA2 -0.339 3.611 3.960 -0.017 0.000 0.194 107 G HA3 -0.339 3.611 3.960 -0.017 0.000 0.194 107 G C -0.608 174.285 174.900 -0.012 0.000 1.027 107 G CA -0.434 44.654 45.100 -0.019 0.000 0.717 107 G HN -0.630 7.544 8.290 -0.034 0.095 0.501 108 L N -1.462 119.750 121.223 -0.019 0.000 3.086 108 L HA -0.572 3.757 4.340 -0.018 0.000 0.560 108 L C 0.020 176.892 176.870 0.003 0.000 1.001 108 L CA 1.006 55.841 54.840 -0.008 0.000 1.293 108 L CB -0.565 41.499 42.059 0.008 0.000 1.368 108 L HN -0.421 7.683 8.230 -0.029 0.109 0.663 109 A N -0.130 122.676 122.820 -0.022 0.000 1.254 109 A HA -0.390 3.963 4.320 -0.046 -0.061 0.229 109 A C -0.437 177.113 177.584 -0.056 0.000 0.822 109 A CA 1.180 53.208 52.037 -0.015 0.000 1.096 109 A CB -0.870 18.187 19.000 0.095 0.000 1.471 109 A HN 0.557 8.676 8.150 -0.051 0.000 0.723 110 K N 0.000 120.400 120.400 0.000 0.000 2.780 110 K HA 0.000 4.336 4.320 0.027 0.000 0.191 110 K CA 0.000 56.278 56.287 -0.014 0.000 0.838 110 K CB 0.000 32.463 32.500 -0.061 0.000 1.064 110 K HN 0.000 8.225 8.250 0.039 0.049 0.543