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 1p6r_19_A DATA FIRST_RESID 1 DATA SEQUENCE MKKIPQISDA ELEVMKVIWK HSSINTNEVI KELSKTSTWS PKTIQTMLLR DATA SEQUENCE LIKKGALNHH KEGRVFVYTP NIDESDYIEV KS 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 M HA 0.000 4.498 4.480 0.030 0.000 0.227 1 M C 0.000 176.315 176.300 0.025 0.000 1.140 1 M CA 0.000 55.316 55.300 0.027 0.000 0.988 1 M CB 0.000 32.612 32.600 0.020 0.000 1.302 2 K N 0.400 120.812 120.400 0.021 0.000 2.057 2 K HA -0.253 4.077 4.320 0.017 0.000 0.207 2 K C 0.601 177.214 176.600 0.022 0.000 1.049 2 K CA 2.694 58.991 56.287 0.018 0.000 0.931 2 K CB 0.491 33.000 32.500 0.014 0.000 0.714 2 K HN 0.288 8.451 8.250 0.020 0.099 0.440 3 K N -5.940 114.475 120.400 0.026 0.000 2.485 3 K HA -0.017 4.321 4.320 0.029 0.000 0.200 3 K C -0.857 175.769 176.600 0.043 0.000 1.344 3 K CA 0.543 56.848 56.287 0.030 0.000 0.948 3 K CB 1.654 34.169 32.500 0.024 0.000 1.454 3 K HN -0.152 7.959 8.250 0.026 0.155 0.502 4 I N -6.773 113.826 120.570 0.048 0.000 3.239 4 I HA 0.422 4.641 4.170 0.081 0.000 0.314 4 I C -3.208 172.958 176.117 0.081 0.000 1.126 4 I CA -3.708 57.636 61.300 0.072 0.000 0.973 4 I CB 2.364 40.408 38.000 0.074 0.000 1.252 4 I HN -0.740 7.494 8.210 0.040 0.000 0.463 5 P HA 0.205 4.672 4.420 0.079 0.000 0.287 5 P C -0.964 176.424 177.300 0.146 0.000 1.307 5 P CA -0.800 62.368 63.100 0.113 0.000 0.777 5 P CB 0.363 32.134 31.700 0.118 0.000 0.883 6 Q N 4.873 124.734 119.800 0.102 0.000 3.004 6 Q HA 0.040 4.447 4.340 0.112 0.000 0.256 6 Q C -0.281 175.803 176.000 0.140 0.000 1.387 6 Q CA -0.401 55.465 55.803 0.105 0.000 0.962 6 Q CB -1.727 27.045 28.738 0.057 0.000 1.676 6 Q HN 0.383 8.696 8.270 0.072 0.000 0.568 7 I N 1.867 122.590 120.570 0.255 0.000 2.713 7 I HA 0.088 4.463 4.170 0.099 -0.146 0.300 7 I C -0.003 176.270 176.117 0.261 0.000 1.009 7 I CA -0.467 60.957 61.300 0.208 0.000 1.305 7 I CB 2.464 40.536 38.000 0.121 0.000 1.430 7 I HN 0.202 8.567 8.210 0.356 0.058 0.546 8 S N 3.109 118.877 115.700 0.114 0.000 2.648 8 S HA 0.462 5.051 4.470 0.199 0.000 0.305 8 S C 0.547 175.174 174.600 0.044 0.000 1.094 8 S CA -1.620 56.649 58.200 0.115 0.000 0.983 8 S CB 2.939 66.181 63.200 0.069 0.000 1.101 8 S HN 0.118 8.680 8.310 0.043 -0.227 0.514 9 D N 2.597 123.040 120.400 0.072 0.000 2.133 9 D HA -0.397 4.245 4.640 0.002 0.000 0.192 9 D C 1.574 177.902 176.300 0.047 0.000 1.001 9 D CA 4.043 58.069 54.000 0.043 0.000 0.844 9 D CB 0.004 40.847 40.800 0.073 0.000 0.944 9 D HN 0.681 9.117 8.370 0.111 0.000 0.447 10 A N -3.668 119.204 122.820 0.087 0.000 2.019 10 A HA -0.071 4.616 4.320 0.276 -0.202 0.219 10 A C 2.057 179.708 177.584 0.111 0.000 1.164 10 A CA 2.369 54.510 52.037 0.174 0.000 0.644 10 A CB -0.538 18.557 19.000 0.159 0.000 0.805 10 A HN 0.081 8.278 8.150 0.078 0.000 0.449 11 E N -2.207 117.990 120.200 -0.006 0.000 2.170 11 E HA -0.117 4.177 4.350 -0.095 0.000 0.191 11 E C 2.195 178.730 176.600 -0.109 0.000 0.981 11 E CA 1.753 58.109 56.400 -0.074 0.000 0.830 11 E CB 0.271 29.921 29.700 -0.085 0.000 0.775 11 E HN -0.417 7.784 8.360 -0.007 0.155 0.470 12 L N 0.239 121.379 121.223 -0.138 0.000 2.072 12 L HA -0.283 3.894 4.340 -0.271 0.000 0.205 12 L C 1.090 177.897 176.870 -0.105 0.000 1.079 12 L CA 2.883 57.597 54.840 -0.210 0.000 0.752 12 L CB 0.025 41.879 42.059 -0.341 0.000 0.906 12 L HN 0.118 8.190 8.230 -0.110 0.092 0.436 13 E N -0.681 119.505 120.200 -0.023 0.000 2.147 13 E HA -0.490 3.861 4.350 0.002 0.000 0.199 13 E C 1.662 178.244 176.600 -0.030 0.000 1.005 13 E CA 3.294 59.694 56.400 -0.001 0.000 0.810 13 E CB -1.027 28.685 29.700 0.020 0.000 0.736 13 E HN 0.208 8.572 8.360 0.006 0.000 0.460 14 V N -1.267 118.626 119.914 -0.034 0.000 2.295 14 V HA -0.394 3.690 4.120 -0.061 0.000 0.246 14 V C 1.806 177.760 176.094 -0.233 0.000 1.049 14 V CA 3.715 65.958 62.300 -0.095 0.000 1.024 14 V CB -0.694 31.083 31.823 -0.077 0.000 0.648 14 V HN -0.541 7.622 8.190 0.003 0.029 0.447 15 M N -1.285 118.110 119.600 -0.342 0.000 2.117 15 M HA -0.440 3.560 4.480 -0.801 0.000 0.262 15 M C 1.956 177.971 176.300 -0.474 0.000 1.065 15 M CA 4.020 58.894 55.300 -0.711 0.000 1.114 15 M CB -0.694 31.312 32.600 -0.990 0.000 1.361 15 M HN -0.436 7.580 8.290 -0.267 0.114 0.408 16 K N 0.609 120.986 120.400 -0.040 0.000 2.020 16 K HA -0.367 4.265 4.320 0.521 0.000 0.212 16 K C 2.538 179.213 176.600 0.125 0.000 1.050 16 K CA 3.560 59.974 56.287 0.212 0.000 0.929 16 K CB -0.056 32.533 32.500 0.149 0.000 0.714 16 K HN 0.136 8.342 8.250 -0.073 0.000 0.443 17 V N -0.389 119.524 119.914 -0.002 0.000 2.255 17 V HA -0.459 3.703 4.120 0.069 0.000 0.247 17 V C 2.012 178.051 176.094 -0.092 0.000 1.051 17 V CA 4.262 66.541 62.300 -0.035 0.000 1.018 17 V CB -0.397 31.354 31.823 -0.119 0.000 0.641 17 V HN -0.261 7.902 8.190 -0.045 0.000 0.445 18 I N -0.613 119.840 120.570 -0.194 0.000 2.194 18 I HA -0.566 3.484 4.170 -0.200 0.000 0.246 18 I C 2.279 178.388 176.117 -0.014 0.000 1.093 18 I CA 4.385 65.565 61.300 -0.201 0.000 1.355 18 I CB -0.161 37.639 38.000 -0.334 0.000 1.046 18 I HN -0.076 7.990 8.210 -0.240 0.000 0.413 19 W N -3.548 117.774 121.300 0.036 0.000 2.467 19 W HA -0.162 4.533 4.660 0.058 0.000 0.275 19 W C 1.525 178.093 176.519 0.083 0.000 1.239 19 W CA 1.002 58.380 57.345 0.055 0.000 1.266 19 W CB -0.565 28.917 29.460 0.036 0.000 1.112 19 W HN 0.199 8.277 8.180 0.008 0.107 0.576 20 K N -1.987 118.610 120.400 0.327 0.000 2.026 20 K HA -0.193 4.251 4.320 0.207 0.000 0.208 20 K C 1.095 177.861 176.600 0.278 0.000 1.048 20 K CA 1.361 57.812 56.287 0.273 0.000 0.929 20 K CB 0.228 32.894 32.500 0.277 0.000 0.713 20 K HN -0.267 8.054 8.250 0.292 0.104 0.439 21 H N -1.308 117.812 119.070 0.082 0.000 2.581 21 H HA 0.046 4.631 4.556 0.049 0.000 0.369 21 H C 0.661 176.035 175.328 0.077 0.000 1.351 21 H CA 0.370 56.455 56.048 0.061 0.000 1.434 21 H CB 0.645 30.433 29.762 0.043 0.000 1.558 21 H HN -0.374 8.212 8.280 0.510 0.000 0.608 22 S N -0.813 114.997 115.700 0.183 0.000 2.338 22 S HA -0.232 4.311 4.470 0.121 0.000 0.218 22 S C 0.358 175.037 174.600 0.131 0.000 1.032 22 S CA 2.362 60.638 58.200 0.126 0.000 0.999 22 S CB 0.422 63.669 63.200 0.077 0.000 0.905 22 S HN 0.267 8.679 8.310 0.171 0.000 0.439 23 S N 0.051 115.818 115.700 0.111 0.000 3.081 23 S HA 0.298 4.825 4.470 0.095 0.000 0.316 23 S C -1.763 172.884 174.600 0.079 0.000 1.089 23 S CA -1.159 57.092 58.200 0.086 0.000 0.897 23 S CB 2.594 65.822 63.200 0.048 0.000 1.358 23 S HN -0.633 7.751 8.310 0.123 0.000 0.678 24 I N -0.626 119.966 120.570 0.037 0.000 2.918 24 I HA 0.264 4.462 4.170 0.048 0.000 0.301 24 I C -3.200 172.912 176.117 -0.008 0.000 1.312 24 I CA -1.095 60.214 61.300 0.014 0.000 1.007 24 I CB 3.056 40.985 38.000 -0.118 0.000 1.281 24 I HN -0.334 7.900 8.210 0.039 0.000 0.440 25 N N 3.542 122.234 118.700 -0.013 0.000 2.495 25 N HA 0.340 5.094 4.740 -0.196 -0.131 0.280 25 N C 1.175 176.700 175.510 0.026 0.000 1.168 25 N CA -1.147 51.868 53.050 -0.058 0.000 0.978 25 N CB 1.375 39.851 38.487 -0.018 0.000 1.191 25 N HN 0.057 8.448 8.380 0.018 0.000 0.497 26 T N 1.766 116.326 114.554 0.010 0.000 2.653 26 T HA -0.587 3.832 4.350 0.116 0.000 0.268 26 T C 1.784 176.502 174.700 0.028 0.000 1.035 26 T CA 5.623 67.747 62.100 0.041 0.000 1.154 26 T CB -0.419 68.440 68.868 -0.016 0.000 0.862 26 T HN 0.159 8.326 8.240 -0.122 0.000 0.441 27 N N 0.207 118.928 118.700 0.035 0.000 2.069 27 N HA -0.340 4.420 4.740 0.034 0.000 0.191 27 N C 1.967 177.492 175.510 0.025 0.000 1.031 27 N CA 3.333 56.403 53.050 0.033 0.000 0.852 27 N CB -0.027 38.483 38.487 0.038 0.000 1.018 27 N HN -0.364 8.097 8.380 0.038 -0.058 0.423 28 E N -0.235 119.981 120.200 0.027 0.000 2.107 28 E HA -0.198 4.177 4.350 0.041 0.000 0.191 28 E C 2.486 179.075 176.600 -0.018 0.000 0.982 28 E CA 2.552 58.969 56.400 0.029 0.000 0.809 28 E CB -0.287 29.453 29.700 0.066 0.000 0.756 28 E HN 0.051 8.799 8.360 0.030 -0.370 0.459 29 V N 1.733 121.623 119.914 -0.040 0.000 2.295 29 V HA -0.490 3.545 4.120 -0.141 0.000 0.246 29 V C 1.321 177.382 176.094 -0.056 0.000 1.049 29 V CA 4.428 66.675 62.300 -0.088 0.000 1.024 29 V CB 0.027 31.789 31.823 -0.101 0.000 0.648 29 V HN 0.353 8.539 8.190 -0.006 0.000 0.447 30 I N -0.522 120.030 120.570 -0.030 0.000 2.179 30 I HA -0.616 3.557 4.170 0.005 0.000 0.242 30 I C 2.349 178.470 176.117 0.007 0.000 1.088 30 I CA 4.452 65.750 61.300 -0.003 0.000 1.357 30 I CB -0.396 37.608 38.000 0.006 0.000 1.051 30 I HN 0.226 8.422 8.210 -0.023 0.000 0.409 31 K N 0.014 120.418 120.400 0.007 0.000 1.987 31 K HA -0.434 3.892 4.320 0.011 0.000 0.216 31 K C 2.118 178.717 176.600 -0.001 0.000 1.051 31 K CA 3.315 59.608 56.287 0.010 0.000 0.942 31 K CB -0.467 32.047 32.500 0.023 0.000 0.722 31 K HN 0.059 8.202 8.250 0.008 0.112 0.444 32 E N -0.717 119.481 120.200 -0.004 0.000 2.012 32 E HA -0.309 4.041 4.350 -0.001 0.000 0.197 32 E C 2.689 179.258 176.600 -0.052 0.000 1.007 32 E CA 3.233 59.623 56.400 -0.016 0.000 0.816 32 E CB -0.364 29.322 29.700 -0.023 0.000 0.762 32 E HN 0.006 8.257 8.360 -0.003 0.107 0.451 33 L N -1.377 119.818 121.223 -0.046 0.000 2.083 33 L HA -0.019 4.224 4.340 -0.161 0.000 0.209 33 L C 2.931 179.742 176.870 -0.099 0.000 1.083 33 L CA 2.185 56.986 54.840 -0.066 0.000 0.752 33 L CB -1.115 40.999 42.059 0.093 0.000 0.899 33 L HN 0.101 8.313 8.230 -0.031 0.000 0.433 34 S N 0.243 115.931 115.700 -0.019 0.000 2.383 34 S HA -0.224 4.384 4.470 0.001 -0.138 0.227 34 S C 1.772 176.327 174.600 -0.075 0.000 1.026 34 S CA 3.450 61.639 58.200 -0.019 0.000 0.981 34 S CB -0.035 63.177 63.200 0.020 0.000 0.818 34 S HN 0.310 8.518 8.310 0.004 0.104 0.472 35 K N 0.203 120.562 120.400 -0.069 0.000 2.026 35 K HA -0.255 4.031 4.320 -0.057 0.000 0.208 35 K C 2.325 178.856 176.600 -0.116 0.000 1.048 35 K CA 2.761 59.006 56.287 -0.071 0.000 0.929 35 K CB 0.236 32.710 32.500 -0.044 0.000 0.713 35 K HN -0.239 7.899 8.250 -0.050 0.082 0.439 36 T N -3.519 110.939 114.554 -0.160 0.000 2.812 36 T HA -0.160 4.100 4.350 -0.151 0.000 0.264 36 T C 0.872 175.383 174.700 -0.315 0.000 1.042 36 T CA 2.126 64.101 62.100 -0.207 0.000 1.140 36 T CB 0.514 69.254 68.868 -0.214 0.000 0.870 36 T HN -0.162 7.989 8.240 -0.148 0.000 0.445 37 S N 2.820 118.231 115.700 -0.482 0.000 2.532 37 S HA 0.262 4.367 4.470 -0.608 0.000 0.299 37 S C -0.641 173.614 174.600 -0.575 0.000 1.105 37 S CA -0.859 56.865 58.200 -0.792 0.000 1.018 37 S CB 2.191 64.332 63.200 -1.765 0.000 1.021 37 S HN -0.015 7.921 8.310 -0.438 0.111 0.483 38 T N 3.591 117.933 114.554 -0.353 0.000 4.280 38 T HA -0.014 4.299 4.350 -0.060 0.000 0.245 38 T C -1.036 173.741 174.700 0.130 0.000 1.100 38 T CA 0.407 62.454 62.100 -0.088 0.000 1.137 38 T CB -1.401 67.447 68.868 -0.032 0.000 1.296 38 T HN 0.388 8.429 8.240 -0.331 0.000 0.998 39 W N 4.510 125.795 121.300 -0.026 0.000 2.820 39 W HA 0.230 4.874 4.660 -0.028 0.000 0.350 39 W C -0.847 175.654 176.519 -0.029 0.000 1.116 39 W CA -3.074 54.253 57.345 -0.031 0.000 1.146 39 W CB 2.900 32.335 29.460 -0.042 0.000 1.433 39 W HN 0.188 8.380 8.180 0.102 0.049 0.561 40 S N 0.209 116.017 115.700 0.180 0.000 2.690 40 S HA 0.476 4.998 4.470 0.086 0.000 0.291 40 S C -0.343 174.295 174.600 0.063 0.000 1.138 40 S CA -2.403 55.850 58.200 0.089 0.000 1.013 40 S CB 0.786 64.013 63.200 0.045 0.000 1.053 40 S HN 0.147 8.541 8.310 0.139 0.000 0.539 41 P HA -0.241 4.195 4.420 0.028 0.000 0.216 41 P C 1.397 178.697 177.300 0.001 0.000 1.150 41 P CA 2.885 65.999 63.100 0.024 0.000 0.843 41 P CB 0.223 31.939 31.700 0.026 0.000 0.787 42 K N -3.142 117.255 120.400 -0.006 0.000 2.026 42 K HA -0.283 4.025 4.320 -0.020 0.000 0.208 42 K C 2.372 178.932 176.600 -0.067 0.000 1.048 42 K CA 3.569 59.840 56.287 -0.027 0.000 0.929 42 K CB -0.268 32.218 32.500 -0.023 0.000 0.713 42 K HN 0.134 8.368 8.250 0.005 0.018 0.439 43 T N 2.923 117.426 114.554 -0.084 0.000 2.635 43 T HA -0.400 3.821 4.350 -0.214 0.000 0.267 43 T C 2.105 176.677 174.700 -0.213 0.000 1.040 43 T CA 4.533 66.521 62.100 -0.187 0.000 1.156 43 T CB -0.454 68.285 68.868 -0.216 0.000 0.863 43 T HN -0.300 7.834 8.240 -0.043 0.080 0.430 44 I N 0.933 121.436 120.570 -0.112 0.000 2.127 44 I HA -0.435 3.653 4.170 -0.137 0.000 0.241 44 I C 2.088 178.108 176.117 -0.162 0.000 1.075 44 I CA 2.250 63.484 61.300 -0.110 0.000 1.334 44 I CB -1.969 36.012 38.000 -0.032 0.000 1.040 44 I HN 0.280 8.467 8.210 -0.038 0.000 0.405 45 Q N -1.050 118.683 119.800 -0.111 0.000 2.124 45 Q HA -0.374 3.890 4.340 -0.126 0.000 0.202 45 Q C 2.820 178.758 176.000 -0.103 0.000 0.977 45 Q CA 3.514 59.264 55.803 -0.088 0.000 0.850 45 Q CB -0.171 28.564 28.738 -0.004 0.000 0.901 45 Q HN 0.315 8.542 8.270 -0.072 0.000 0.429 46 T N 3.455 117.938 114.554 -0.118 0.000 2.674 46 T HA -0.457 3.839 4.350 -0.091 0.000 0.265 46 T C 1.931 176.533 174.700 -0.163 0.000 1.039 46 T CA 4.831 66.855 62.100 -0.126 0.000 1.150 46 T CB -0.222 68.564 68.868 -0.138 0.000 0.864 46 T HN 0.305 8.400 8.240 -0.118 0.074 0.427 47 M N 1.881 121.347 119.600 -0.224 0.000 2.080 47 M HA -0.566 3.777 4.480 -0.228 0.000 0.260 47 M C 2.005 178.168 176.300 -0.228 0.000 1.068 47 M CA 4.971 60.123 55.300 -0.247 0.000 1.109 47 M CB -0.213 32.196 32.600 -0.319 0.000 1.342 47 M HN 0.137 8.279 8.290 -0.246 0.000 0.405 48 L N -1.258 119.801 121.223 -0.275 0.000 1.971 48 L HA -0.458 3.634 4.340 -0.414 0.000 0.215 48 L C 2.167 178.922 176.870 -0.191 0.000 1.072 48 L CA 3.102 57.731 54.840 -0.350 0.000 0.758 48 L CB -0.783 40.966 42.059 -0.517 0.000 0.889 48 L HN 0.426 8.492 8.230 -0.274 0.000 0.433 49 L N -1.431 119.722 121.223 -0.117 0.000 1.990 49 L HA -0.466 3.868 4.340 -0.010 0.000 0.213 49 L C 1.848 178.688 176.870 -0.051 0.000 1.072 49 L CA 3.556 58.367 54.840 -0.048 0.000 0.755 49 L CB -0.879 41.159 42.059 -0.034 0.000 0.889 49 L HN 0.289 8.444 8.230 -0.125 0.000 0.432 50 R N -1.690 118.762 120.500 -0.080 0.000 2.083 50 R HA -0.337 3.975 4.340 -0.047 0.000 0.237 50 R C 2.818 179.081 176.300 -0.060 0.000 1.137 50 R CA 2.803 58.861 56.100 -0.069 0.000 0.951 50 R CB -0.609 29.637 30.300 -0.091 0.000 0.851 50 R HN 0.201 8.408 8.270 -0.105 0.000 0.434 51 L N -0.587 120.582 121.223 -0.091 0.000 2.012 51 L HA -0.377 3.925 4.340 -0.065 0.000 0.210 51 L C 2.348 179.198 176.870 -0.033 0.000 1.073 51 L CA 3.359 58.150 54.840 -0.082 0.000 0.748 51 L CB -0.501 41.469 42.059 -0.148 0.000 0.891 51 L HN 0.229 8.382 8.230 -0.129 0.000 0.431 52 I N -0.333 120.229 120.570 -0.014 0.000 2.163 52 I HA -0.553 3.830 4.170 0.073 -0.169 0.243 52 I C 3.053 179.198 176.117 0.047 0.000 1.085 52 I CA 4.138 65.472 61.300 0.057 0.000 1.347 52 I CB -0.231 37.845 38.000 0.127 0.000 1.044 52 I HN 0.394 8.576 8.210 -0.047 0.000 0.408 53 K N 0.134 120.549 120.400 0.025 0.000 2.074 53 K HA -0.346 3.992 4.320 0.030 0.000 0.209 53 K C 1.404 178.015 176.600 0.019 0.000 1.048 53 K CA 2.988 59.287 56.287 0.020 0.000 0.926 53 K CB -0.222 32.281 32.500 0.005 0.000 0.713 53 K HN 0.187 8.335 8.250 0.011 0.109 0.444 54 K N -4.683 115.725 120.400 0.013 0.000 2.569 54 K HA -0.016 4.318 4.320 0.023 0.000 0.193 54 K C -0.170 176.451 176.600 0.034 0.000 1.026 54 K CA 0.094 56.394 56.287 0.022 0.000 1.093 54 K CB -0.118 32.393 32.500 0.018 0.000 0.849 54 K HN -0.247 7.924 8.250 0.001 0.080 0.509 55 G N -1.902 106.920 108.800 0.037 0.000 2.198 55 G HA2 -0.301 3.732 3.960 0.046 0.000 0.260 55 G HA3 -0.301 3.687 3.960 0.046 0.000 0.260 55 G C -0.338 174.595 174.900 0.056 0.000 1.025 55 G CA 0.785 45.913 45.100 0.046 0.000 0.769 55 G HN -0.096 8.004 8.290 0.034 0.211 0.507 56 A N -1.590 121.255 122.820 0.041 0.000 1.874 56 A HA -0.062 4.300 4.320 0.071 0.000 0.214 56 A C -0.932 176.672 177.584 0.032 0.000 1.189 56 A CA 2.007 54.064 52.037 0.033 0.000 0.615 56 A CB 1.408 20.391 19.000 -0.028 0.000 0.830 56 A HN 0.219 8.260 8.150 0.027 0.125 0.443 57 L N -7.038 114.205 121.223 0.032 0.000 2.370 57 L HA 0.348 4.908 4.340 0.069 -0.179 0.266 57 L C -1.698 175.243 176.870 0.118 0.000 1.002 57 L CA -1.627 53.255 54.840 0.070 0.000 0.818 57 L CB 3.730 45.823 42.059 0.057 0.000 1.325 57 L HN -0.845 7.405 8.230 0.033 0.000 0.418 58 N N 1.362 120.127 118.700 0.108 0.000 2.446 58 N HA 0.383 5.123 4.740 -0.000 0.000 0.265 58 N C -1.843 173.663 175.510 -0.006 0.000 0.975 58 N CA -1.346 51.710 53.050 0.010 0.000 0.928 58 N CB 2.780 41.238 38.487 -0.048 0.000 1.160 58 N HN 0.687 9.140 8.380 0.120 0.000 0.495 59 H N 3.032 122.084 119.070 -0.030 0.000 2.496 59 H HA 0.794 5.527 4.556 0.002 -0.176 0.342 59 H C -0.648 174.523 175.328 -0.261 0.000 1.170 59 H CA -2.595 53.440 56.048 -0.022 0.000 1.274 59 H CB 1.955 31.865 29.762 0.246 0.000 1.538 59 H HN 0.411 8.597 8.280 -0.157 0.000 0.542 60 H N -0.734 118.374 119.070 0.063 0.000 2.689 60 H HA 0.174 4.710 4.556 -0.034 0.000 0.346 60 H C -1.462 173.935 175.328 0.115 0.000 1.037 60 H CA -0.846 55.216 56.048 0.024 0.000 1.234 60 H CB 2.600 32.352 29.762 -0.017 0.000 1.572 60 H HN 0.820 9.144 8.280 0.243 0.102 0.524 61 K N 5.351 125.873 120.400 0.203 0.000 2.316 61 K HA -0.003 4.443 4.320 0.211 0.000 0.289 61 K C -0.106 176.556 176.600 0.103 0.000 1.070 61 K CA 0.383 56.760 56.287 0.149 0.000 0.928 61 K CB 0.431 32.964 32.500 0.055 0.000 1.039 61 K HN 0.558 8.888 8.250 0.134 0.000 0.480 62 E N 6.761 127.019 120.200 0.097 0.000 2.916 62 E HA 0.193 4.571 4.350 0.046 0.000 0.217 62 E C 0.322 176.951 176.600 0.049 0.000 1.100 62 E CA -1.154 55.280 56.400 0.058 0.000 0.891 62 E CB -0.384 29.340 29.700 0.040 0.000 1.311 62 E HN 0.513 8.845 8.360 0.128 0.105 0.421 63 G N 5.922 114.744 108.800 0.037 0.000 4.861 63 G HA2 -0.470 3.502 3.960 0.020 0.000 0.226 63 G HA3 -0.470 3.505 3.960 0.025 0.000 0.226 63 G C 0.493 175.413 174.900 0.034 0.000 1.350 63 G CA 2.249 47.366 45.100 0.028 0.000 1.018 63 G HN 0.432 8.742 8.290 0.034 0.000 0.712 64 R N 1.267 121.795 120.500 0.047 0.000 2.140 64 R HA 0.257 4.626 4.340 0.048 0.000 0.200 64 R C 0.991 177.352 176.300 0.101 0.000 1.069 64 R CA 0.085 56.220 56.100 0.058 0.000 1.088 64 R CB 1.357 31.685 30.300 0.047 0.000 1.012 64 R HN 0.279 8.515 8.270 0.048 0.063 0.500 65 V N -3.578 116.404 119.914 0.114 0.000 3.211 65 V HA 0.289 4.563 4.120 0.256 0.000 0.319 65 V C -2.108 174.136 176.094 0.251 0.000 1.096 65 V CA -1.688 60.719 62.300 0.177 0.000 1.029 65 V CB 2.000 33.872 31.823 0.081 0.000 1.137 65 V HN -0.721 7.518 8.190 0.082 0.000 0.453 66 F N -2.051 117.852 119.950 -0.079 0.000 2.477 66 F HA 0.811 5.423 4.527 -0.082 -0.134 0.335 66 F C -1.338 174.157 175.800 -0.507 0.000 1.130 66 F CA -3.471 54.432 58.000 -0.163 0.000 0.948 66 F CB 1.065 40.023 39.000 -0.070 0.000 1.154 66 F HN 0.487 8.936 8.300 0.248 0.000 0.439 67 V N 3.223 122.980 119.914 -0.260 0.000 2.498 67 V HA 0.070 4.054 4.120 -0.522 -0.177 0.279 67 V C -0.659 175.127 176.094 -0.513 0.000 1.048 67 V CA -0.393 61.668 62.300 -0.398 0.000 0.967 67 V CB 0.676 32.423 31.823 -0.127 0.000 0.988 67 V HN 0.850 9.039 8.190 -0.001 0.000 0.473 68 Y N 7.185 127.521 120.300 0.060 0.000 2.367 68 Y HA 0.167 4.809 4.550 0.153 0.000 0.342 68 Y C -0.138 175.812 175.900 0.084 0.000 0.979 68 Y CA -1.706 56.434 58.100 0.067 0.000 1.161 68 Y CB 0.162 38.577 38.460 -0.075 0.000 1.155 68 Y HN 0.942 8.892 8.280 -0.550 0.000 0.503 69 T N 0.282 114.969 114.554 0.223 0.000 2.749 69 T HA 0.449 4.885 4.350 0.144 0.000 0.287 69 T C -1.809 172.987 174.700 0.160 0.000 0.970 69 T CA -3.656 58.559 62.100 0.193 0.000 0.980 69 T CB 0.718 69.754 68.868 0.280 0.000 0.924 69 T HN 0.930 9.221 8.240 0.260 0.104 0.456 70 P HA 0.053 4.495 4.420 0.037 0.000 0.276 70 P C -0.997 176.415 177.300 0.187 0.000 1.243 70 P CA -0.479 62.683 63.100 0.103 0.000 0.768 70 P CB 0.956 32.670 31.700 0.022 0.000 0.856 71 N N 4.827 123.617 118.700 0.150 0.000 2.354 71 N HA -0.132 4.687 4.740 0.132 0.000 0.179 71 N C 0.062 175.680 175.510 0.181 0.000 1.021 71 N CA 1.220 54.355 53.050 0.141 0.000 0.887 71 N CB 0.868 39.414 38.487 0.099 0.000 0.974 71 N HN 0.534 8.870 8.380 0.112 0.111 0.437 72 I N -4.906 115.819 120.570 0.258 0.000 2.863 72 I HA 0.532 4.832 4.170 0.217 0.000 0.311 72 I C -2.496 173.928 176.117 0.511 0.000 1.026 72 I CA -2.373 59.116 61.300 0.316 0.000 1.077 72 I CB 3.097 41.276 38.000 0.298 0.000 1.262 72 I HN -0.573 7.766 8.210 0.250 0.022 0.461 73 D N 1.201 121.746 120.400 0.241 0.000 2.340 73 D HA 0.155 4.565 4.640 -0.383 0.000 0.243 73 D C 0.818 176.829 176.300 -0.481 0.000 0.988 73 D CA -1.421 52.467 54.000 -0.187 0.000 0.959 73 D CB 2.846 43.544 40.800 -0.169 0.000 1.226 73 D HN -0.012 8.462 8.370 0.173 0.000 0.509 74 E N 3.347 122.822 120.200 -1.209 0.000 2.086 74 E HA -0.389 3.450 4.350 -0.852 0.000 0.205 74 E C 2.197 178.673 176.600 -0.207 0.000 1.027 74 E CA 4.052 59.978 56.400 -0.790 0.000 0.830 74 E CB -0.087 29.231 29.700 -0.636 0.000 0.751 74 E HN 0.584 7.931 8.360 -1.689 0.000 0.456 75 S N -0.593 114.997 115.700 -0.182 0.000 2.420 75 S HA -0.225 4.216 4.470 -0.048 0.000 0.237 75 S C 1.029 175.626 174.600 -0.004 0.000 1.023 75 S CA 3.081 61.240 58.200 -0.069 0.000 0.991 75 S CB -0.314 62.840 63.200 -0.075 0.000 0.792 75 S HN -0.087 8.390 8.310 -0.271 -0.329 0.488 76 D N 0.963 121.382 120.400 0.032 0.000 2.269 76 D HA -0.126 4.544 4.640 0.051 0.000 0.208 76 D C 0.148 176.531 176.300 0.137 0.000 0.963 76 D CA 1.457 55.510 54.000 0.088 0.000 0.864 76 D CB 0.494 41.373 40.800 0.132 0.000 0.936 76 D HN -0.280 7.910 8.370 -0.002 0.179 0.505 77 Y N 1.629 121.963 120.300 0.057 0.000 2.889 77 Y HA -0.038 4.569 4.550 0.093 0.000 0.367 77 Y C -1.177 174.750 175.900 0.045 0.000 1.197 77 Y CA -0.041 58.107 58.100 0.080 0.000 1.993 77 Y CB -1.754 36.784 38.460 0.131 0.000 2.112 77 Y HN -0.323 7.939 8.280 0.240 0.163 0.413 78 I N 5.118 125.557 120.570 -0.219 0.000 2.371 78 I HA 0.016 4.008 4.170 -0.296 0.000 0.282 78 I C -1.202 174.770 176.117 -0.241 0.000 1.031 78 I CA -1.006 60.154 61.300 -0.234 0.000 1.180 78 I CB 0.735 38.673 38.000 -0.103 0.000 1.336 78 I HN -0.022 8.055 8.210 -0.082 0.084 0.467 79 E N 8.290 128.286 120.200 -0.341 0.000 1.985 79 E HA -0.110 4.133 4.350 -0.179 0.000 0.268 79 E C -0.509 176.026 176.600 -0.107 0.000 1.219 79 E CA 0.538 56.805 56.400 -0.222 0.000 0.942 79 E CB -0.538 29.021 29.700 -0.235 0.000 1.045 79 E HN 0.370 8.442 8.360 -0.480 0.000 0.413 80 V N 0.932 120.807 119.914 -0.065 0.000 2.715 80 V HA 0.402 4.501 4.120 -0.036 0.000 0.310 80 V C -1.174 174.910 176.094 -0.016 0.000 1.054 80 V CA -2.762 59.517 62.300 -0.035 0.000 0.928 80 V CB 3.201 35.007 31.823 -0.028 0.000 1.007 80 V HN -0.349 7.805 8.190 -0.060 0.000 0.437 81 K N 3.225 123.619 120.400 -0.010 0.000 2.081 81 K HA -0.004 4.317 4.320 0.003 0.000 0.230 81 K C -0.667 175.935 176.600 0.003 0.000 1.199 81 K CA 0.307 56.593 56.287 -0.001 0.000 1.130 81 K CB -1.909 30.590 32.500 -0.001 0.000 1.386 81 K HN 0.303 8.546 8.250 -0.013 0.000 0.280 82 S N 0.000 115.705 115.700 0.008 0.000 2.498 82 S HA 0.000 4.476 4.470 0.010 0.000 0.327 82 S CA 0.000 58.207 58.200 0.012 0.000 1.107 82 S CB 0.000 63.206 63.200 0.010 0.000 0.593 82 S HN 0.000 8.282 8.310 0.010 0.033 0.517