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 1san_1_A DATA FIRST_RESID 6 DATA SEQUENCE MTYTRYQTLE LEKEFHFNRY LTRRRRIEIA HALSLTERQI KIWFQNRRMK DATA SEQUENCE WKKENKTKGE PG 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 6 M HA 0.000 4.446 4.480 -0.057 0.000 0.227 6 M C 0.000 176.207 176.300 -0.155 0.000 1.140 6 M CA 0.000 55.255 55.300 -0.076 0.000 0.988 6 M CB 0.000 32.569 32.600 -0.052 0.000 1.302 7 T N 2.051 116.485 114.554 -0.200 0.000 2.885 7 T HA 0.186 4.229 4.350 -0.512 0.000 0.322 7 T C -1.254 173.249 174.700 -0.329 0.000 1.387 7 T CA -0.359 61.544 62.100 -0.327 0.000 1.041 7 T CB 1.103 69.877 68.868 -0.157 0.000 1.287 7 T HN 0.037 8.199 8.240 -0.130 0.000 0.491 8 Y N 1.893 122.222 120.300 0.047 0.000 2.357 8 Y HA 0.086 4.649 4.550 0.021 0.000 0.340 8 Y C 1.328 177.233 175.900 0.008 0.000 1.260 8 Y CA -1.595 56.517 58.100 0.021 0.000 1.425 8 Y CB 0.563 39.025 38.460 0.002 0.000 1.326 8 Y HN 0.063 7.841 8.280 -0.836 0.000 0.580 9 T N -0.279 114.363 114.554 0.146 0.000 2.802 9 T HA -0.053 4.339 4.350 0.070 0.000 0.305 9 T C 1.413 176.148 174.700 0.058 0.000 1.053 9 T CA -0.413 61.741 62.100 0.090 0.000 1.058 9 T CB 1.570 70.509 68.868 0.118 0.000 0.988 9 T HN 0.473 9.189 8.240 0.180 -0.368 0.539 10 R N 2.010 122.544 120.500 0.056 0.000 2.094 10 R HA -0.337 4.021 4.340 0.029 0.000 0.239 10 R C 2.019 178.322 176.300 0.005 0.000 1.137 10 R CA 4.014 60.138 56.100 0.039 0.000 0.943 10 R CB -0.923 29.408 30.300 0.052 0.000 0.850 10 R HN 0.718 9.026 8.270 0.065 0.000 0.433 11 Y N -0.921 119.377 120.300 -0.003 0.000 2.053 11 Y HA -0.412 4.123 4.550 -0.025 0.000 0.277 11 Y C 2.096 177.969 175.900 -0.045 0.000 1.159 11 Y CA 2.767 60.855 58.100 -0.021 0.000 1.125 11 Y CB -0.660 37.789 38.460 -0.018 0.000 0.969 11 Y HN -0.127 8.258 8.280 0.175 0.000 0.492 12 Q N -2.120 117.381 119.800 -0.497 0.000 2.045 12 Q HA -0.514 3.358 4.340 -0.781 0.000 0.206 12 Q C 2.600 178.289 176.000 -0.518 0.000 0.991 12 Q CA 3.915 59.403 55.803 -0.525 0.000 0.851 12 Q CB -0.247 28.392 28.738 -0.165 0.000 0.911 12 Q HN 0.118 8.328 8.270 -0.101 0.000 0.418 13 T N 2.785 117.158 114.554 -0.300 0.000 2.720 13 T HA -0.404 3.696 4.350 -0.416 0.000 0.268 13 T C 1.805 176.332 174.700 -0.289 0.000 1.037 13 T CA 5.057 67.005 62.100 -0.254 0.000 1.144 13 T CB -0.533 68.335 68.868 0.001 0.000 0.864 13 T HN 0.180 8.326 8.240 -0.156 0.000 0.444 14 L N 0.888 121.956 121.223 -0.259 0.000 1.971 14 L HA -0.508 3.761 4.340 -0.118 0.000 0.215 14 L C 1.422 178.126 176.870 -0.277 0.000 1.072 14 L CA 3.471 58.187 54.840 -0.208 0.000 0.758 14 L CB -0.204 41.771 42.059 -0.141 0.000 0.889 14 L HN 0.301 8.166 8.230 -0.265 0.206 0.433 15 E N -1.023 118.892 120.200 -0.476 0.000 2.077 15 E HA -0.319 3.904 4.350 -0.212 0.000 0.193 15 E C 2.517 178.946 176.600 -0.284 0.000 0.989 15 E CA 2.698 58.868 56.400 -0.383 0.000 0.800 15 E CB -0.361 28.972 29.700 -0.611 0.000 0.746 15 E HN 0.105 7.920 8.360 -0.730 0.106 0.452 16 L N -0.699 120.232 121.223 -0.486 0.000 2.012 16 L HA -0.432 3.716 4.340 -0.320 0.000 0.210 16 L C 2.381 179.062 176.870 -0.315 0.000 1.073 16 L CA 3.641 58.080 54.840 -0.669 0.000 0.748 16 L CB -0.340 40.643 42.059 -1.793 0.000 0.891 16 L HN 0.463 8.330 8.230 -0.606 0.000 0.431 17 E N -1.092 119.011 120.200 -0.161 0.000 2.072 17 E HA -0.346 4.272 4.350 0.447 0.000 0.191 17 E C 2.241 178.976 176.600 0.224 0.000 0.985 17 E CA 3.069 59.591 56.400 0.204 0.000 0.801 17 E CB -0.376 29.409 29.700 0.141 0.000 0.750 17 E HN -0.102 8.099 8.360 -0.265 0.000 0.452 18 K N 0.009 120.413 120.400 0.008 0.000 2.044 18 K HA -0.396 3.865 4.320 -0.099 0.000 0.210 18 K C 2.253 178.983 176.600 0.217 0.000 1.049 18 K CA 3.855 60.148 56.287 0.011 0.000 0.927 18 K CB -0.170 32.298 32.500 -0.053 0.000 0.713 18 K HN 0.251 8.458 8.250 -0.071 0.000 0.443 19 E N -0.455 119.899 120.200 0.257 0.000 2.106 19 E HA -0.261 4.374 4.350 0.475 0.000 0.192 19 E C 1.885 178.854 176.600 0.614 0.000 0.984 19 E CA 2.706 59.380 56.400 0.457 0.000 0.806 19 E CB -0.418 29.537 29.700 0.425 0.000 0.750 19 E HN 0.176 8.427 8.360 0.142 0.194 0.458 20 F N 0.542 120.713 119.950 0.368 0.000 2.134 20 F HA -0.158 4.617 4.527 0.165 -0.148 0.299 20 F C 1.971 177.841 175.800 0.116 0.000 1.097 20 F CA 3.541 61.622 58.000 0.135 0.000 1.264 20 F CB 0.154 39.116 39.000 -0.063 0.000 1.001 20 F HN 0.133 8.569 8.300 0.539 0.187 0.479 21 H N -1.668 117.528 119.070 0.210 0.000 2.290 21 H HA -0.322 4.272 4.556 0.064 0.000 0.298 21 H C 2.015 177.384 175.328 0.068 0.000 1.087 21 H CA 3.458 59.576 56.048 0.118 0.000 1.291 21 H CB -0.011 29.854 29.762 0.171 0.000 1.369 21 H HN 0.234 8.818 8.280 0.684 0.107 0.492 22 F N -0.434 119.602 119.950 0.142 0.000 2.069 22 F HA -0.280 4.278 4.527 0.051 0.000 0.298 22 F C -0.364 175.422 175.800 -0.024 0.000 1.113 22 F CA 1.725 59.757 58.000 0.055 0.000 1.214 22 F CB 0.928 39.965 39.000 0.063 0.000 0.978 22 F HN -0.012 8.586 8.300 0.496 0.000 0.474 23 N N -4.660 113.846 118.700 -0.323 0.000 2.277 23 N HA 0.174 4.570 4.740 -0.573 0.000 0.286 23 N C -1.351 173.931 175.510 -0.381 0.000 1.140 23 N CA -0.698 52.055 53.050 -0.494 0.000 0.799 23 N CB 2.307 40.454 38.487 -0.567 0.000 1.596 23 N HN -0.103 8.198 8.380 0.057 0.113 0.473 24 R N -1.046 119.072 120.500 -0.637 0.000 2.156 24 R HA -0.050 3.653 4.340 -1.061 0.000 0.207 24 R C -0.825 175.039 176.300 -0.727 0.000 1.040 24 R CA 1.332 56.831 56.100 -1.002 0.000 1.013 24 R CB 1.127 30.461 30.300 -1.611 0.000 0.931 24 R HN 0.349 8.251 8.270 -0.613 0.000 0.465 25 Y N -3.633 116.613 120.300 -0.090 0.000 2.332 25 Y HA 0.246 4.795 4.550 -0.001 0.000 0.326 25 Y C -1.373 174.416 175.900 -0.184 0.000 0.978 25 Y CA -1.620 56.429 58.100 -0.085 0.000 1.205 25 Y CB 1.080 39.488 38.460 -0.086 0.000 1.131 25 Y HN -0.338 7.979 8.280 -0.382 -0.266 0.462 26 L N 6.171 127.288 121.223 -0.177 0.000 2.295 26 L HA 0.209 4.392 4.340 -0.261 0.000 0.288 26 L C -0.012 176.781 176.870 -0.128 0.000 1.079 26 L CA -0.873 53.799 54.840 -0.280 0.000 0.830 26 L CB 0.574 42.303 42.059 -0.551 0.000 1.200 26 L HN 0.556 8.681 8.230 -0.175 0.000 0.438 27 T N 5.452 119.953 114.554 -0.089 0.000 2.726 27 T HA -0.047 4.277 4.350 -0.045 0.000 0.294 27 T C 0.953 175.612 174.700 -0.068 0.000 1.013 27 T CA -0.551 61.514 62.100 -0.059 0.000 0.996 27 T CB 1.815 70.657 68.868 -0.043 0.000 1.016 27 T HN 0.181 8.363 8.240 -0.097 0.000 0.529 28 R N 2.055 122.524 120.500 -0.052 0.000 2.097 28 R HA -0.329 3.981 4.340 -0.050 0.000 0.236 28 R C 2.627 178.886 176.300 -0.069 0.000 1.135 28 R CA 4.153 60.222 56.100 -0.051 0.000 0.934 28 R CB -0.304 29.974 30.300 -0.037 0.000 0.846 28 R HN 0.429 8.674 8.270 -0.042 0.000 0.431 29 R N -1.610 118.852 120.500 -0.063 0.000 2.062 29 R HA -0.207 4.080 4.340 -0.089 0.000 0.231 29 R C 2.039 178.281 176.300 -0.096 0.000 1.136 29 R CA 3.299 59.353 56.100 -0.076 0.000 0.948 29 R CB -0.384 29.885 30.300 -0.051 0.000 0.845 29 R HN 0.251 8.491 8.270 -0.050 0.000 0.430 30 R N -0.580 119.875 120.500 -0.075 0.000 2.081 30 R HA -0.249 4.056 4.340 -0.059 0.000 0.235 30 R C 2.125 178.357 176.300 -0.112 0.000 1.131 30 R CA 2.513 58.571 56.100 -0.070 0.000 0.960 30 R CB -0.918 29.364 30.300 -0.030 0.000 0.856 30 R HN 0.165 8.399 8.270 -0.060 0.000 0.436 31 R N -0.455 119.964 120.500 -0.134 0.000 2.091 31 R HA -0.290 3.941 4.340 -0.182 0.000 0.238 31 R C 2.662 178.878 176.300 -0.140 0.000 1.136 31 R CA 3.593 59.604 56.100 -0.148 0.000 0.959 31 R CB -0.521 29.703 30.300 -0.127 0.000 0.856 31 R HN 0.184 8.382 8.270 -0.120 0.000 0.437 32 I N -0.288 120.179 120.570 -0.172 0.000 2.179 32 I HA -0.437 3.598 4.170 -0.224 0.000 0.242 32 I C 1.872 177.720 176.117 -0.448 0.000 1.088 32 I CA 3.031 64.149 61.300 -0.303 0.000 1.357 32 I CB -0.879 36.932 38.000 -0.315 0.000 1.051 32 I HN -0.314 7.702 8.210 -0.151 0.104 0.409 33 E N 0.085 120.100 120.200 -0.308 0.000 2.033 33 E HA -0.399 3.796 4.350 -0.259 0.000 0.199 33 E C 2.730 179.277 176.600 -0.088 0.000 1.011 33 E CA 3.488 59.768 56.400 -0.201 0.000 0.815 33 E CB -0.008 29.628 29.700 -0.107 0.000 0.755 33 E HN -0.017 8.204 8.360 -0.232 0.000 0.451 34 I N -0.610 119.916 120.570 -0.074 0.000 2.208 34 I HA -0.470 3.694 4.170 -0.009 0.000 0.245 34 I C 0.901 177.011 176.117 -0.013 0.000 1.097 34 I CA 3.733 65.011 61.300 -0.036 0.000 1.363 34 I CB 0.037 38.008 38.000 -0.048 0.000 1.051 34 I HN 0.327 8.480 8.210 -0.095 0.000 0.413 35 A N -0.646 122.159 122.820 -0.026 0.000 1.940 35 A HA -0.437 3.886 4.320 0.005 0.000 0.219 35 A C 2.194 179.880 177.584 0.170 0.000 1.176 35 A CA 3.096 55.156 52.037 0.039 0.000 0.631 35 A CB -1.192 17.829 19.000 0.035 0.000 0.814 35 A HN 0.328 8.261 8.150 -0.076 0.172 0.446 36 H N -0.799 118.267 119.070 -0.008 0.000 2.307 36 H HA -0.282 4.276 4.556 0.004 0.000 0.303 36 H C 2.498 177.837 175.328 0.018 0.000 1.073 36 H CA 2.119 58.169 56.048 0.003 0.000 1.338 36 H CB 0.342 30.103 29.762 -0.001 0.000 1.389 36 H HN 0.198 8.342 8.280 0.105 0.199 0.503 37 A N -1.174 121.744 122.820 0.163 0.000 1.948 37 A HA -0.228 4.160 4.320 0.114 0.000 0.220 37 A C 1.552 179.248 177.584 0.188 0.000 1.177 37 A CA 2.729 54.848 52.037 0.136 0.000 0.636 37 A CB -0.214 18.854 19.000 0.112 0.000 0.815 37 A HN 0.099 8.336 8.150 0.146 0.000 0.449 38 L N -5.342 115.957 121.223 0.127 0.000 2.068 38 L HA -0.080 4.374 4.340 0.189 0.000 0.204 38 L C 0.137 177.071 176.870 0.106 0.000 1.076 38 L CA 1.290 56.193 54.840 0.105 0.000 0.753 38 L CB 0.646 42.682 42.059 -0.038 0.000 0.910 38 L HN -0.028 8.239 8.230 0.086 0.014 0.439 39 S N -2.431 113.315 115.700 0.077 0.000 3.877 39 S HA -0.369 4.240 4.470 0.057 -0.105 0.520 39 S C -1.267 173.359 174.600 0.042 0.000 0.778 39 S CA 0.884 59.116 58.200 0.053 0.000 1.362 39 S CB -2.174 61.046 63.200 0.034 0.000 0.850 39 S HN 0.099 8.281 8.310 0.087 0.181 0.695 40 L N 0.159 121.401 121.223 0.031 0.000 2.303 40 L HA 0.460 4.819 4.340 0.033 0.000 0.256 40 L C 0.698 177.587 176.870 0.031 0.000 1.034 40 L CA -0.931 53.917 54.840 0.013 0.000 0.832 40 L CB 2.615 44.634 42.059 -0.067 0.000 1.403 40 L HN -0.162 8.096 8.230 0.047 0.000 0.419 41 T N 1.542 116.114 114.554 0.030 0.000 3.330 41 T HA 0.102 4.483 4.350 0.051 0.000 0.249 41 T C 0.340 175.062 174.700 0.037 0.000 0.980 41 T CA -0.503 61.622 62.100 0.042 0.000 0.920 41 T CB -0.748 68.147 68.868 0.045 0.000 1.065 41 T HN 0.374 8.630 8.240 0.027 0.000 0.588 42 E N 0.670 120.886 120.200 0.027 0.000 4.374 42 E HA -0.622 3.731 4.350 0.005 0.000 0.182 42 E C 0.310 176.926 176.600 0.026 0.000 1.240 42 E CA 3.543 59.954 56.400 0.019 0.000 2.386 42 E CB -1.518 28.195 29.700 0.021 0.000 1.805 42 E HN -0.393 7.885 8.360 0.022 0.095 0.421 43 R N -0.715 119.807 120.500 0.036 0.000 2.133 43 R HA -0.436 3.935 4.340 0.051 0.000 0.245 43 R C 1.681 178.018 176.300 0.063 0.000 1.137 43 R CA 3.999 60.129 56.100 0.050 0.000 0.947 43 R CB -0.360 29.970 30.300 0.050 0.000 0.865 43 R HN -0.083 8.132 8.270 0.035 0.076 0.437 44 Q N -2.873 116.953 119.800 0.043 0.000 2.096 44 Q HA -0.244 4.138 4.340 0.071 0.000 0.204 44 Q C 2.438 178.455 176.000 0.029 0.000 0.982 44 Q CA 3.773 59.585 55.803 0.016 0.000 0.850 44 Q CB -0.764 27.932 28.738 -0.070 0.000 0.901 44 Q HN 0.425 8.715 8.270 0.035 0.000 0.422 45 I N -0.258 120.329 120.570 0.028 0.000 2.202 45 I HA -0.468 3.772 4.170 0.116 0.000 0.242 45 I C 1.792 178.075 176.117 0.277 0.000 1.091 45 I CA 2.784 64.153 61.300 0.115 0.000 1.368 45 I CB -1.057 36.959 38.000 0.028 0.000 1.058 45 I HN -0.326 7.761 8.210 0.009 0.129 0.410 46 K N 0.499 121.001 120.400 0.171 0.000 2.009 46 K HA -0.375 4.073 4.320 0.214 0.000 0.210 46 K C 2.583 179.328 176.600 0.241 0.000 1.049 46 K CA 3.386 59.787 56.287 0.191 0.000 0.929 46 K CB -0.132 32.429 32.500 0.102 0.000 0.714 46 K HN 0.030 8.339 8.250 0.099 0.000 0.440 47 I N -0.211 120.468 120.570 0.182 0.000 2.118 47 I HA -0.370 3.874 4.170 0.122 0.000 0.241 47 I C 1.691 177.908 176.117 0.167 0.000 1.070 47 I CA 3.825 65.217 61.300 0.152 0.000 1.327 47 I CB -0.408 37.669 38.000 0.129 0.000 1.034 47 I HN 0.169 8.469 8.210 0.149 0.000 0.405 48 W N 0.005 121.343 121.300 0.064 0.000 2.318 48 W HA -0.547 4.131 4.660 0.029 0.000 0.313 48 W C 1.908 178.434 176.519 0.011 0.000 1.221 48 W CA 4.280 61.641 57.345 0.027 0.000 1.266 48 W CB 0.068 29.499 29.460 -0.047 0.000 1.150 48 W HN 0.267 8.532 8.180 0.333 0.115 0.496 49 F N -2.021 118.152 119.950 0.373 0.000 2.126 49 F HA -0.592 4.201 4.527 0.443 0.000 0.299 49 F C 2.492 178.352 175.800 0.100 0.000 1.096 49 F CA 4.536 62.728 58.000 0.320 0.000 1.255 49 F CB -0.126 39.075 39.000 0.335 0.000 0.997 49 F HN 0.432 9.081 8.300 0.767 0.111 0.479 50 Q N -1.308 118.606 119.800 0.190 0.000 2.016 50 Q HA -0.384 4.057 4.340 0.169 0.000 0.200 50 Q C 2.730 178.699 176.000 -0.051 0.000 0.978 50 Q CA 3.143 59.009 55.803 0.104 0.000 0.833 50 Q CB -0.122 28.683 28.738 0.111 0.000 0.895 50 Q HN 0.152 8.490 8.270 0.246 0.080 0.427 51 N N 0.469 119.080 118.700 -0.149 0.000 2.149 51 N HA -0.338 4.321 4.740 -0.134 0.000 0.188 51 N C 2.200 177.460 175.510 -0.415 0.000 1.019 51 N CA 2.723 55.631 53.050 -0.237 0.000 0.857 51 N CB -0.722 37.625 38.487 -0.233 0.000 0.997 51 N HN 0.216 8.538 8.380 -0.097 0.000 0.426 52 R N -0.329 119.710 120.500 -0.767 0.000 2.117 52 R HA -0.329 3.370 4.340 -1.069 0.000 0.243 52 R C 1.063 176.973 176.300 -0.650 0.000 1.143 52 R CA 2.224 57.663 56.100 -1.102 0.000 0.968 52 R CB -0.434 28.703 30.300 -1.938 0.000 0.863 52 R HN 0.312 7.974 8.270 -0.821 0.115 0.444 53 R N -3.066 117.290 120.500 -0.239 0.000 2.073 53 R HA -0.225 4.297 4.340 0.303 0.000 0.234 53 R C 2.087 178.490 176.300 0.172 0.000 1.134 53 R CA 2.709 58.890 56.100 0.135 0.000 0.952 53 R CB -0.079 30.336 30.300 0.191 0.000 0.850 53 R HN -0.213 7.786 8.270 -0.201 0.150 0.433 54 M N -1.215 118.400 119.600 0.025 0.000 2.374 54 M HA -0.227 4.292 4.480 0.066 0.000 0.264 54 M C 1.414 177.696 176.300 -0.030 0.000 1.067 54 M CA 3.423 58.732 55.300 0.014 0.000 1.103 54 M CB 0.272 32.860 32.600 -0.019 0.000 1.402 54 M HN -0.641 7.536 8.290 -0.047 0.085 0.444 55 K N -2.020 118.322 120.400 -0.096 0.000 2.593 55 K HA 0.153 4.428 4.320 -0.075 0.000 0.208 55 K C -0.408 176.148 176.600 -0.073 0.000 1.051 55 K CA -1.297 54.926 56.287 -0.107 0.000 1.111 55 K CB -0.855 31.553 32.500 -0.154 0.000 0.849 55 K HN 0.083 8.129 8.250 -0.170 0.102 0.479 56 W N 2.640 123.803 121.300 -0.228 0.000 2.587 56 W HA -0.145 4.412 4.660 -0.172 0.000 0.307 56 W C 0.262 176.742 176.519 -0.066 0.000 1.138 56 W CA 4.305 61.561 57.345 -0.149 0.000 1.450 56 W CB 0.631 30.053 29.460 -0.064 0.000 1.149 56 W HN 0.379 8.443 8.180 0.153 0.208 0.512 57 K N -2.304 117.971 120.400 -0.208 0.000 2.486 57 K HA -0.178 3.486 4.320 -1.094 0.000 0.194 57 K C 0.386 176.797 176.600 -0.315 0.000 1.033 57 K CA 0.353 56.302 56.287 -0.562 0.000 1.004 57 K CB -0.467 31.815 32.500 -0.364 0.000 0.798 57 K HN -0.566 7.795 8.250 0.185 0.000 0.495 58 K N -4.476 115.813 120.400 -0.184 0.000 2.367 58 K HA 0.015 4.254 4.320 -0.135 0.000 0.194 58 K C 0.684 177.210 176.600 -0.124 0.000 1.027 58 K CA 0.430 56.637 56.287 -0.133 0.000 1.075 58 K CB -0.430 32.019 32.500 -0.085 0.000 0.845 58 K HN -0.063 8.049 8.250 -0.137 0.055 0.529 59 E N -1.897 118.217 120.200 -0.143 0.000 2.290 59 E HA 0.065 4.369 4.350 -0.077 0.000 0.199 59 E C 0.866 177.390 176.600 -0.126 0.000 0.912 59 E CA 0.608 56.948 56.400 -0.101 0.000 0.924 59 E CB 0.774 30.439 29.700 -0.060 0.000 0.901 59 E HN -0.146 7.936 8.360 -0.179 0.170 0.487 60 N N 2.326 120.891 118.700 -0.226 0.000 3.027 60 N HA -0.126 4.526 4.740 -0.148 0.000 0.309 60 N C -1.063 174.309 175.510 -0.230 0.000 1.222 60 N CA 1.080 53.976 53.050 -0.257 0.000 1.187 60 N CB -0.978 37.208 38.487 -0.502 0.000 1.458 60 N HN 0.013 8.208 8.380 -0.309 0.000 0.535 61 K N -0.357 119.957 120.400 -0.143 0.000 2.520 61 K HA 0.159 4.612 4.320 -0.130 -0.212 0.256 61 K C 1.837 178.388 176.600 -0.082 0.000 1.033 61 K CA -0.267 55.953 56.287 -0.111 0.000 1.007 61 K CB 1.398 33.848 32.500 -0.083 0.000 1.330 61 K HN -0.244 7.872 8.250 -0.113 0.066 0.507 62 T N 0.042 114.558 114.554 -0.062 0.000 12.940 62 T HA -0.527 3.800 4.350 -0.039 0.000 0.419 62 T C 1.295 175.969 174.700 -0.043 0.000 1.444 62 T CA 3.442 65.515 62.100 -0.044 0.000 2.373 62 T CB -1.071 67.778 68.868 -0.032 0.000 2.821 62 T HN 0.994 9.611 8.240 -0.063 -0.415 0.696 63 K N 1.088 121.459 120.400 -0.048 0.000 1.973 63 K HA -0.125 4.175 4.320 -0.033 0.000 0.210 63 K C 1.477 178.035 176.600 -0.070 0.000 1.045 63 K CA 1.822 58.080 56.287 -0.047 0.000 0.937 63 K CB 0.415 32.890 32.500 -0.041 0.000 0.721 63 K HN -0.062 8.095 8.250 -0.053 0.062 0.438 64 G N -1.193 107.539 108.800 -0.113 0.000 3.343 64 G HA2 0.125 4.007 3.960 -0.129 0.000 0.264 64 G HA3 0.125 4.074 3.960 -0.234 -0.130 0.264 64 G C -0.388 174.432 174.900 -0.132 0.000 0.884 64 G CA -0.655 44.352 45.100 -0.154 0.000 1.916 64 G HN -0.303 7.854 8.290 -0.123 0.060 0.618 65 E N 2.894 123.041 120.200 -0.088 0.000 2.075 65 E HA 0.146 4.448 4.350 -0.080 0.000 0.190 65 E C -0.181 176.382 176.600 -0.062 0.000 0.969 65 E CA 1.031 57.388 56.400 -0.071 0.000 0.815 65 E CB -1.335 28.334 29.700 -0.052 0.000 0.776 65 E HN 0.014 8.253 8.360 -0.074 0.077 0.457 66 P HA 0.112 4.513 4.420 -0.033 0.000 0.220 66 P C -0.398 176.878 177.300 -0.040 0.000 1.806 66 P CA -0.555 62.523 63.100 -0.037 0.000 0.976 66 P CB -1.887 29.798 31.700 -0.026 0.000 1.952 67 G N 0.000 108.768 108.800 -0.053 0.000 0.000 67 G HA2 0.000 nan 3.960 nan 0.000 0.000 67 G HA3 0.000 3.935 3.960 -0.042 0.000 0.000 67 G CA 0.000 45.064 45.100 -0.061 0.000 0.000 67 G HN 0.000 8.177 8.290 -0.059 0.078 0.000