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 1tiz_1_A DATA FIRST_RESID 1 DATA SEQUENCE SSAKRVFEKF DKNKDGKLSL DEFREVALAF SPYFTQEDIV KFFEEIDVDG DATA SEQUENCE NGELNADEFT SCIEKML 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 S HA 0.000 4.491 4.470 0.035 0.000 0.327 1 S C 0.000 174.612 174.600 0.019 0.000 1.055 1 S CA 0.000 58.217 58.200 0.028 0.000 1.107 1 S CB 0.000 63.221 63.200 0.035 0.000 0.593 2 S N 4.362 120.074 115.700 0.020 0.000 2.906 2 S HA 0.050 4.508 4.470 -0.020 0.000 0.234 2 S C 0.910 175.517 174.600 0.012 0.000 0.973 2 S CA 0.350 58.550 58.200 -0.000 0.000 1.036 2 S CB -0.175 63.025 63.200 -0.001 0.000 0.798 2 S HN 0.288 8.616 8.310 0.029 0.000 0.498 3 A N 2.579 125.424 122.820 0.040 0.000 1.970 3 A HA -0.178 4.206 4.320 0.107 0.000 0.216 3 A C 1.509 179.125 177.584 0.053 0.000 1.170 3 A CA 2.665 54.751 52.037 0.081 0.000 0.645 3 A CB -0.292 18.775 19.000 0.111 0.000 0.816 3 A HN 0.217 8.253 8.150 0.040 0.138 0.447 4 K N -1.347 119.057 120.400 0.006 0.000 2.116 4 K HA -0.253 4.052 4.320 -0.025 0.000 0.203 4 K C 1.498 178.004 176.600 -0.155 0.000 1.052 4 K CA 2.801 59.053 56.287 -0.058 0.000 0.952 4 K CB -0.135 32.328 32.500 -0.062 0.000 0.729 4 K HN -0.530 7.724 8.250 0.007 0.000 0.446 5 R N -0.752 119.669 120.500 -0.132 0.000 2.080 5 R HA -0.277 3.938 4.340 -0.209 0.000 0.236 5 R C 2.684 178.821 176.300 -0.271 0.000 1.137 5 R CA 3.232 59.221 56.100 -0.185 0.000 0.943 5 R CB -0.164 30.059 30.300 -0.128 0.000 0.846 5 R HN -0.159 8.061 8.270 -0.083 0.000 0.431 6 V N 0.286 120.060 119.914 -0.233 0.000 2.332 6 V HA -0.492 3.242 4.120 -0.644 0.000 0.248 6 V C 1.146 176.877 176.094 -0.605 0.000 1.055 6 V CA 3.794 65.830 62.300 -0.440 0.000 1.038 6 V CB 0.052 31.827 31.823 -0.080 0.000 0.651 6 V HN -0.228 7.885 8.190 -0.128 0.000 0.450 7 F N 0.446 120.176 119.950 -0.367 0.000 2.095 7 F HA -0.422 4.114 4.527 0.015 0.000 0.298 7 F C 1.376 176.948 175.800 -0.380 0.000 1.104 7 F CA 1.602 59.397 58.000 -0.342 0.000 1.232 7 F CB -0.545 37.999 39.000 -0.761 0.000 0.987 7 F HN -0.591 7.620 8.300 -0.022 0.076 0.475 8 E N -0.358 119.513 120.200 -0.548 0.000 2.065 8 E HA -0.467 3.421 4.350 -0.771 0.000 0.201 8 E C 2.408 178.791 176.600 -0.361 0.000 1.016 8 E CA 3.043 59.108 56.400 -0.559 0.000 0.818 8 E CB -0.383 29.064 29.700 -0.421 0.000 0.749 8 E HN 0.166 8.072 8.360 -0.462 0.177 0.453 9 K N -3.222 116.897 120.400 -0.468 0.000 2.113 9 K HA -0.244 3.925 4.320 -0.252 0.000 0.208 9 K C 1.383 177.832 176.600 -0.253 0.000 1.047 9 K CA 2.119 58.136 56.287 -0.449 0.000 0.928 9 K CB -0.210 31.859 32.500 -0.718 0.000 0.716 9 K HN -0.454 7.474 8.250 -0.535 0.000 0.446 10 F N -5.821 114.182 119.950 0.088 0.000 2.664 10 F HA -0.057 4.609 4.527 0.117 -0.068 0.296 10 F C -0.136 175.809 175.800 0.242 0.000 1.125 10 F CA -1.664 56.434 58.000 0.164 0.000 1.444 10 F CB -0.257 38.862 39.000 0.198 0.000 1.114 10 F HN -0.777 7.034 8.300 -0.605 0.127 0.576 11 D N 0.911 121.541 120.400 0.383 0.000 2.569 11 D HA -0.281 4.782 4.640 0.706 0.000 0.254 11 D C 1.220 177.652 176.300 0.220 0.000 1.274 11 D CA -0.119 54.102 54.000 0.369 0.000 1.306 11 D CB -2.053 38.717 40.800 -0.051 0.000 1.139 11 D HN 0.491 8.752 8.370 0.189 0.222 0.511 12 K N 2.138 122.691 120.400 0.256 0.000 2.459 12 K HA -0.217 4.185 4.320 0.137 0.000 0.193 12 K C -0.805 175.879 176.600 0.139 0.000 1.030 12 K CA 2.036 58.425 56.287 0.170 0.000 1.026 12 K CB 0.006 32.608 32.500 0.169 0.000 0.809 12 K HN 0.509 8.939 8.250 0.329 0.018 0.504 13 N N -4.210 114.593 118.700 0.171 0.000 2.200 13 N HA 0.060 4.862 4.740 0.103 0.000 0.224 13 N C -1.154 174.434 175.510 0.129 0.000 1.179 13 N CA -1.074 52.058 53.050 0.137 0.000 0.877 13 N CB -0.878 37.697 38.487 0.147 0.000 1.072 13 N HN -0.225 8.224 8.380 0.235 0.072 0.519 14 K N -2.083 118.388 120.400 0.118 0.000 3.491 14 K HA -0.378 3.954 4.320 0.020 0.000 0.271 14 K C -0.751 175.902 176.600 0.088 0.000 0.852 14 K CA 1.389 57.713 56.287 0.061 0.000 0.651 14 K CB -2.405 30.109 32.500 0.022 0.000 1.568 14 K HN -0.527 7.613 8.250 0.127 0.186 0.452 15 D N -3.427 117.077 120.400 0.172 0.000 2.455 15 D HA 0.045 4.755 4.640 0.116 0.000 0.228 15 D C -0.305 176.139 176.300 0.240 0.000 1.070 15 D CA 0.252 54.358 54.000 0.175 0.000 0.881 15 D CB 0.953 41.860 40.800 0.178 0.000 1.087 15 D HN 0.124 8.637 8.370 0.246 0.005 0.498 16 G N -2.945 106.115 108.800 0.434 0.000 2.144 16 G HA2 -0.305 3.969 3.960 0.523 0.000 0.218 16 G HA3 -0.305 3.852 3.960 0.327 0.000 0.218 16 G C -1.943 173.435 174.900 0.796 0.000 0.988 16 G CA 0.101 45.535 45.100 0.556 0.000 0.659 16 G HN -0.052 8.583 8.290 0.575 0.000 0.522 17 K N -3.419 117.400 120.400 0.699 0.000 2.546 17 K HA 0.835 5.569 4.320 0.260 -0.258 0.264 17 K C -1.833 174.909 176.600 0.237 0.000 0.937 17 K CA -1.245 55.231 56.287 0.314 0.000 0.833 17 K CB 3.712 36.260 32.500 0.080 0.000 1.378 17 K HN -0.721 7.897 8.250 0.696 0.050 0.432 18 L N 0.394 121.623 121.223 0.010 0.000 2.319 18 L HA 0.345 4.812 4.340 0.212 0.000 0.267 18 L C -1.047 175.891 176.870 0.113 0.000 1.011 18 L CA -1.863 53.048 54.840 0.118 0.000 0.818 18 L CB 4.420 46.597 42.059 0.196 0.000 1.316 18 L HN 0.396 8.263 8.230 -0.501 0.063 0.432 19 S N 1.104 116.913 115.700 0.182 0.000 2.593 19 S HA 0.386 5.233 4.470 0.338 -0.175 0.297 19 S C 0.905 175.540 174.600 0.059 0.000 1.112 19 S CA -1.382 56.932 58.200 0.190 0.000 1.043 19 S CB 1.760 64.999 63.200 0.066 0.000 1.054 19 S HN 0.174 8.585 8.310 0.169 0.000 0.516 20 L N 3.149 123.960 121.223 -0.687 0.000 2.263 20 L HA -0.316 3.415 4.340 -1.015 0.000 0.216 20 L C 0.858 177.491 176.870 -0.395 0.000 1.111 20 L CA 2.825 56.890 54.840 -1.292 0.000 0.773 20 L CB -0.260 40.593 42.059 -2.010 0.000 0.906 20 L HN 0.595 8.396 8.230 -0.715 0.000 0.439 21 D N -2.103 118.146 120.400 -0.253 0.000 2.097 21 D HA -0.360 4.192 4.640 -0.146 0.000 0.197 21 D C 2.015 178.278 176.300 -0.061 0.000 0.984 21 D CA 4.254 58.179 54.000 -0.125 0.000 0.826 21 D CB -0.002 40.755 40.800 -0.072 0.000 0.973 21 D HN 0.076 8.228 8.370 -0.260 0.062 0.460 22 E N 0.033 120.242 120.200 0.015 0.000 2.072 22 E HA -0.228 4.135 4.350 0.021 0.000 0.190 22 E C 2.217 178.810 176.600 -0.011 0.000 0.982 22 E CA 2.251 58.681 56.400 0.049 0.000 0.803 22 E CB -0.124 29.677 29.700 0.168 0.000 0.755 22 E HN -0.094 8.186 8.360 0.042 0.105 0.453 23 F N 0.668 120.561 119.950 -0.095 0.000 2.407 23 F HA -0.177 4.219 4.527 -0.219 0.000 0.299 23 F C 1.756 177.443 175.800 -0.189 0.000 1.097 23 F CA 2.199 60.119 58.000 -0.133 0.000 1.422 23 F CB 0.333 39.357 39.000 0.039 0.000 1.067 23 F HN 0.069 8.508 8.300 0.232 0.000 0.539 24 R N -0.074 120.278 120.500 -0.246 0.000 2.127 24 R HA -0.249 3.847 4.340 -0.407 0.000 0.217 24 R C 1.773 177.911 176.300 -0.270 0.000 1.074 24 R CA 3.514 59.433 56.100 -0.301 0.000 0.991 24 R CB -0.288 29.897 30.300 -0.192 0.000 0.895 24 R HN 0.577 8.543 8.270 -0.116 0.235 0.450 25 E N 0.246 120.316 120.200 -0.218 0.000 2.107 25 E HA -0.215 4.056 4.350 -0.132 0.000 0.191 25 E C 2.403 178.854 176.600 -0.249 0.000 0.982 25 E CA 2.874 59.172 56.400 -0.169 0.000 0.809 25 E CB 0.014 29.656 29.700 -0.097 0.000 0.756 25 E HN -0.301 7.826 8.360 -0.188 0.120 0.459 26 V N 0.574 120.223 119.914 -0.442 0.000 2.295 26 V HA -0.463 3.145 4.120 -0.853 0.000 0.246 26 V C 1.457 177.246 176.094 -0.509 0.000 1.049 26 V CA 3.976 65.835 62.300 -0.735 0.000 1.024 26 V CB 0.027 31.272 31.823 -0.963 0.000 0.648 26 V HN 0.357 8.102 8.190 -0.403 0.203 0.447 27 A N -0.929 121.495 122.820 -0.659 0.000 1.897 27 A HA -0.220 3.734 4.320 -0.610 0.000 0.215 27 A C 1.765 179.194 177.584 -0.259 0.000 1.181 27 A CA 2.945 54.608 52.037 -0.623 0.000 0.620 27 A CB -0.298 18.123 19.000 -0.964 0.000 0.821 27 A HN 0.336 7.828 8.150 -0.752 0.207 0.443 28 L N -2.897 118.192 121.223 -0.223 0.000 2.217 28 L HA -0.173 4.098 4.340 -0.114 0.000 0.211 28 L C 1.847 178.650 176.870 -0.111 0.000 1.107 28 L CA 1.580 56.340 54.840 -0.135 0.000 0.783 28 L CB -0.751 41.236 42.059 -0.120 0.000 0.919 28 L HN 0.041 7.974 8.230 -0.285 0.126 0.442 29 A N -1.276 121.500 122.820 -0.073 0.000 1.835 29 A HA -0.155 4.117 4.320 -0.081 0.000 0.213 29 A C 1.326 178.884 177.584 -0.042 0.000 1.210 29 A CA 2.511 54.534 52.037 -0.023 0.000 0.605 29 A CB -0.059 19.012 19.000 0.118 0.000 0.860 29 A HN 0.002 7.966 8.150 -0.104 0.124 0.447 30 F N -4.375 115.518 119.950 -0.095 0.000 2.262 30 F HA -0.009 4.519 4.527 0.002 0.000 0.292 30 F C -0.197 175.589 175.800 -0.023 0.000 1.081 30 F CA 2.148 60.135 58.000 -0.021 0.000 1.355 30 F CB 1.066 40.091 39.000 0.042 0.000 1.069 30 F HN -0.574 7.975 8.300 0.415 0.000 0.506 31 S N -2.291 113.499 115.700 0.150 0.000 2.497 31 S HA 0.447 5.038 4.470 0.201 0.000 0.176 31 S C -1.445 173.161 174.600 0.011 0.000 1.445 31 S CA -2.920 55.382 58.200 0.170 0.000 1.092 31 S CB 0.402 63.812 63.200 0.351 0.000 1.216 31 S HN -0.795 7.581 8.310 0.109 0.000 0.486 32 P HA -0.161 4.233 4.420 -0.177 -0.080 0.223 32 P C -0.640 176.484 177.300 -0.292 0.000 1.144 32 P CA 1.349 64.252 63.100 -0.329 0.000 0.783 32 P CB 0.247 31.672 31.700 -0.458 0.000 0.771 33 Y N -5.093 115.256 120.300 0.082 0.000 2.571 33 Y HA -0.150 4.405 4.550 0.008 0.000 0.294 33 Y C 0.446 176.354 175.900 0.013 0.000 1.141 33 Y CA -0.329 57.788 58.100 0.027 0.000 1.308 33 Y CB -0.586 37.870 38.460 -0.005 0.000 1.002 33 Y HN -0.487 7.356 8.280 -0.642 0.051 0.551 34 F N 1.898 121.886 119.950 0.063 0.000 2.541 34 F HA -0.214 4.352 4.527 0.065 0.000 0.378 34 F C -0.466 175.338 175.800 0.006 0.000 1.068 34 F CA 0.965 58.983 58.000 0.030 0.000 1.199 34 F CB 0.354 39.332 39.000 -0.037 0.000 1.091 34 F HN -0.513 7.838 8.300 0.357 0.164 0.555 35 T N 3.076 117.691 114.554 0.101 0.000 2.907 35 T HA 0.035 4.425 4.350 0.066 0.000 0.298 35 T C 0.966 175.741 174.700 0.125 0.000 1.017 35 T CA -0.975 61.174 62.100 0.083 0.000 1.118 35 T CB 1.119 70.008 68.868 0.036 0.000 0.948 35 T HN -0.178 8.047 8.240 -0.026 0.000 0.531 36 Q N 3.994 123.840 119.800 0.078 0.000 2.197 36 Q HA -0.458 3.920 4.340 0.064 0.000 0.207 36 Q C 2.153 178.210 176.000 0.094 0.000 0.984 36 Q CA 3.970 59.812 55.803 0.066 0.000 0.869 36 Q CB -0.581 28.171 28.738 0.023 0.000 0.906 36 Q HN 0.801 9.102 8.270 0.051 0.000 0.426 37 E N -2.861 117.392 120.200 0.089 0.000 2.107 37 E HA -0.274 4.129 4.350 0.088 0.000 0.191 37 E C 2.368 179.058 176.600 0.151 0.000 0.982 37 E CA 3.092 59.550 56.400 0.096 0.000 0.809 37 E CB -0.578 29.161 29.700 0.065 0.000 0.756 37 E HN 0.530 8.902 8.360 0.071 0.031 0.459 38 D N 0.692 121.195 120.400 0.171 0.000 2.149 38 D HA -0.148 4.614 4.640 0.204 0.000 0.201 38 D C 2.379 178.954 176.300 0.458 0.000 0.972 38 D CA 3.509 57.654 54.000 0.241 0.000 0.835 38 D CB -0.270 40.597 40.800 0.112 0.000 0.966 38 D HN -0.342 8.009 8.370 0.137 0.102 0.476 39 I N -0.313 120.535 120.570 0.463 0.000 2.233 39 I HA -0.462 4.154 4.170 0.744 0.000 0.243 39 I C 1.695 178.081 176.117 0.447 0.000 1.093 39 I CA 4.392 65.999 61.300 0.511 0.000 1.380 39 I CB 0.027 38.160 38.000 0.222 0.000 1.067 39 I HN 0.176 8.597 8.210 0.351 0.000 0.413 40 V N -3.036 117.037 119.914 0.265 0.000 2.488 40 V HA -0.401 3.833 4.120 0.189 0.000 0.246 40 V C 1.513 177.754 176.094 0.246 0.000 1.046 40 V CA 4.386 66.806 62.300 0.200 0.000 1.053 40 V CB -0.343 31.532 31.823 0.087 0.000 0.679 40 V HN 0.251 8.458 8.190 0.213 0.110 0.458 41 K N 0.790 121.331 120.400 0.236 0.000 1.991 41 K HA -0.385 4.029 4.320 0.156 0.000 0.212 41 K C 2.118 178.879 176.600 0.268 0.000 1.049 41 K CA 3.434 59.848 56.287 0.211 0.000 0.932 41 K CB -0.205 32.411 32.500 0.193 0.000 0.717 41 K HN 0.026 8.292 8.250 0.230 0.123 0.441 42 F N 0.183 120.244 119.950 0.186 0.000 2.102 42 F HA -0.363 4.223 4.527 0.097 0.000 0.298 42 F C 1.569 177.441 175.800 0.120 0.000 1.105 42 F CA 2.559 60.654 58.000 0.158 0.000 1.239 42 F CB -0.063 39.086 39.000 0.248 0.000 0.991 42 F HN -0.500 8.102 8.300 0.503 0.000 0.474 43 F N 0.966 120.854 119.950 -0.103 0.000 2.095 43 F HA -0.493 3.654 4.527 -0.633 0.000 0.298 43 F C 1.682 177.325 175.800 -0.262 0.000 1.104 43 F CA 4.058 61.872 58.000 -0.311 0.000 1.232 43 F CB 0.090 39.063 39.000 -0.044 0.000 0.987 43 F HN 0.857 9.319 8.300 0.489 0.132 0.475 44 E N -2.745 117.622 120.200 0.279 0.000 2.160 44 E HA -0.414 4.038 4.350 0.169 0.000 0.195 44 E C 1.684 178.230 176.600 -0.090 0.000 0.991 44 E CA 3.037 59.513 56.400 0.126 0.000 0.810 44 E CB -0.786 29.002 29.700 0.147 0.000 0.742 44 E HN 0.377 8.835 8.360 0.382 0.132 0.466 45 E N -2.234 117.897 120.200 -0.116 0.000 2.112 45 E HA -0.132 4.167 4.350 -0.086 0.000 0.190 45 E C 1.748 178.149 176.600 -0.333 0.000 0.979 45 E CA 1.420 57.733 56.400 -0.146 0.000 0.814 45 E CB 0.314 30.011 29.700 -0.004 0.000 0.762 45 E HN -0.181 7.913 8.360 -0.049 0.237 0.460 46 I N -1.030 119.158 120.570 -0.636 0.000 2.584 46 I HA -0.138 3.828 4.170 -0.517 -0.105 0.255 46 I C -0.206 175.514 176.117 -0.663 0.000 1.145 46 I CA 0.346 61.209 61.300 -0.729 0.000 1.462 46 I CB 1.402 38.709 38.000 -1.155 0.000 1.102 46 I HN 0.372 7.919 8.210 -0.740 0.219 0.433 47 D N 1.842 121.759 120.400 -0.805 0.000 2.479 47 D HA -0.095 4.095 4.640 -0.751 0.000 0.253 47 D C 0.632 176.687 176.300 -0.407 0.000 1.278 47 D CA 1.696 55.258 54.000 -0.728 0.000 1.145 47 D CB -1.410 38.862 40.800 -0.880 0.000 1.118 47 D HN 0.505 8.215 8.370 -0.886 0.128 0.513 48 V N 3.437 123.148 119.914 -0.337 0.000 2.788 48 V HA -0.171 3.836 4.120 -0.187 0.000 0.251 48 V C 0.154 176.149 176.094 -0.164 0.000 1.068 48 V CA 2.062 64.234 62.300 -0.213 0.000 1.090 48 V CB 0.535 32.248 31.823 -0.184 0.000 0.710 48 V HN 0.281 8.233 8.190 -0.376 0.012 0.467 49 D N 1.314 121.608 120.400 -0.177 0.000 2.347 49 D HA -0.111 4.470 4.640 -0.099 0.000 0.215 49 D C 0.953 177.190 176.300 -0.105 0.000 0.976 49 D CA 0.586 54.511 54.000 -0.124 0.000 0.884 49 D CB 0.272 40.999 40.800 -0.121 0.000 0.915 49 D HN -0.056 8.178 8.370 -0.227 0.000 0.526 50 G N -0.618 108.106 108.800 -0.126 0.000 2.148 50 G HA2 -0.442 3.466 3.960 -0.087 0.000 0.254 50 G HA3 -0.442 3.481 3.960 -0.062 0.000 0.254 50 G C 0.496 175.361 174.900 -0.059 0.000 0.981 50 G CA 0.052 45.102 45.100 -0.083 0.000 0.670 50 G HN 0.174 8.310 8.290 -0.175 0.048 0.528 51 N N -0.944 117.710 118.700 -0.077 0.000 2.521 51 N HA -0.124 4.601 4.740 -0.026 0.000 0.188 51 N C 0.511 176.015 175.510 -0.010 0.000 1.146 51 N CA -0.224 52.801 53.050 -0.042 0.000 0.893 51 N CB -0.260 38.195 38.487 -0.052 0.000 0.975 51 N HN 0.318 8.793 8.380 -0.114 -0.164 0.451 52 G N -1.713 107.084 108.800 -0.004 0.000 2.147 52 G HA2 -0.352 3.731 3.960 0.204 0.000 0.244 52 G HA3 -0.352 3.676 3.960 0.113 0.000 0.244 52 G C -2.005 173.036 174.900 0.235 0.000 1.005 52 G CA 0.281 45.459 45.100 0.130 0.000 0.713 52 G HN 0.468 8.628 8.290 -0.056 0.096 0.515 53 E N -3.628 116.574 120.200 0.004 0.000 2.413 53 E HA 0.746 5.259 4.350 0.259 -0.007 0.277 53 E C -1.624 174.695 176.600 -0.469 0.000 0.958 53 E CA -2.740 53.636 56.400 -0.040 0.000 0.779 53 E CB 4.676 34.360 29.700 -0.028 0.000 1.278 53 E HN -0.709 7.483 8.360 -0.129 0.091 0.456 54 L N 1.722 122.548 121.223 -0.662 0.000 2.369 54 L HA 0.134 3.818 4.340 -1.093 0.000 0.279 54 L C 0.062 176.050 176.870 -1.471 0.000 1.108 54 L CA -1.816 52.289 54.840 -1.226 0.000 0.852 54 L CB -1.415 39.701 42.059 -1.573 0.000 1.169 54 L HN 0.989 8.863 8.230 -0.380 0.128 0.452 55 N N 4.856 123.011 118.700 -0.908 0.000 2.327 55 N HA 0.014 4.587 4.740 -0.278 0.000 0.257 55 N C 0.764 176.147 175.510 -0.212 0.000 1.281 55 N CA -0.908 51.874 53.050 -0.448 0.000 0.942 55 N CB 0.371 38.719 38.487 -0.231 0.000 1.199 55 N HN -0.156 7.765 8.380 -0.765 0.000 0.532 56 A N -0.975 121.991 122.820 0.242 0.000 1.845 56 A HA -0.355 4.510 4.320 0.909 0.000 0.215 56 A C 1.757 179.484 177.584 0.238 0.000 1.195 56 A CA 3.911 56.224 52.037 0.460 0.000 0.616 56 A CB -0.776 18.397 19.000 0.289 0.000 0.832 56 A HN 0.703 8.951 8.150 0.164 0.000 0.443 57 D N -2.597 117.856 120.400 0.089 0.000 2.123 57 D HA -0.280 4.399 4.640 0.066 0.000 0.196 57 D C 2.071 178.368 176.300 -0.006 0.000 0.992 57 D CA 3.200 57.224 54.000 0.039 0.000 0.833 57 D CB -0.686 40.114 40.800 0.000 0.000 0.954 57 D HN 0.186 8.593 8.370 0.063 0.000 0.455 58 E N -1.855 118.280 120.200 -0.109 0.000 2.204 58 E HA -0.247 4.004 4.350 -0.165 0.000 0.194 58 E C 2.347 178.823 176.600 -0.206 0.000 0.989 58 E CA 2.266 58.533 56.400 -0.221 0.000 0.824 58 E CB -0.834 28.630 29.700 -0.394 0.000 0.756 58 E HN 0.251 8.533 8.360 -0.131 0.000 0.477 59 F N -0.270 119.572 119.950 -0.181 0.000 2.095 59 F HA -0.321 4.036 4.527 -0.283 0.000 0.298 59 F C 2.124 177.884 175.800 -0.066 0.000 1.104 59 F CA 3.530 61.426 58.000 -0.173 0.000 1.232 59 F CB -0.391 38.555 39.000 -0.090 0.000 0.987 59 F HN 0.317 8.350 8.300 -0.072 0.224 0.475 60 T N -3.339 111.340 114.554 0.208 0.000 2.777 60 T HA -0.473 3.968 4.350 0.152 0.000 0.266 60 T C 2.207 176.973 174.700 0.111 0.000 1.040 60 T CA 4.314 66.498 62.100 0.140 0.000 1.141 60 T CB -0.291 68.640 68.868 0.106 0.000 0.868 60 T HN -0.306 8.058 8.240 0.206 0.000 0.444 61 S N 0.571 116.316 115.700 0.075 0.000 2.481 61 S HA -0.225 4.315 4.470 0.116 0.000 0.231 61 S C 1.651 176.365 174.600 0.190 0.000 0.996 61 S CA 3.055 61.315 58.200 0.100 0.000 0.942 61 S CB -0.258 62.969 63.200 0.045 0.000 0.768 61 S HN -0.437 7.824 8.310 0.045 0.075 0.520 62 C N 0.492 119.830 119.300 0.063 0.000 2.450 62 C HA -0.172 4.373 4.460 0.141 0.000 0.279 62 C C 0.523 175.653 174.990 0.234 0.000 1.335 62 C CA 2.025 61.066 59.018 0.037 0.000 1.749 62 C CB -0.568 26.951 27.740 -0.369 0.000 1.963 62 C HN 0.371 8.415 8.230 0.014 0.195 0.501 63 I N -2.603 118.080 120.570 0.189 0.000 2.703 63 I HA -0.048 4.274 4.170 0.254 0.000 0.259 63 I C 1.991 178.212 176.117 0.174 0.000 1.151 63 I CA 0.307 61.732 61.300 0.208 0.000 1.470 63 I CB 0.001 38.114 38.000 0.188 0.000 1.112 63 I HN -0.474 7.709 8.210 0.157 0.121 0.437 64 E N 1.951 122.242 120.200 0.152 0.000 2.233 64 E HA -0.407 4.093 4.350 0.098 -0.092 0.199 64 E C 1.359 178.014 176.600 0.092 0.000 1.004 64 E CA 2.690 59.158 56.400 0.114 0.000 0.819 64 E CB -0.391 29.371 29.700 0.104 0.000 0.738 64 E HN 0.370 8.630 8.360 0.153 0.191 0.478 65 K N -2.945 117.507 120.400 0.086 0.000 2.444 65 K HA -0.231 4.016 4.320 -0.122 0.000 0.200 65 K C 0.427 177.061 176.600 0.056 0.000 1.045 65 K CA 1.763 58.011 56.287 -0.065 0.000 0.934 65 K CB 0.084 32.378 32.500 -0.344 0.000 0.756 65 K HN -0.682 7.646 8.250 0.176 0.028 0.477 66 M N -6.935 112.733 119.600 0.113 0.000 3.693 66 M HA 0.157 4.696 4.480 0.099 0.000 0.313 66 M C -2.286 174.083 176.300 0.115 0.000 1.498 66 M CA -0.536 54.841 55.300 0.128 0.000 0.845 66 M CB 2.160 34.879 32.600 0.199 0.000 1.920 66 M HN 0.232 8.353 8.290 0.123 0.243 0.471 67 L N 0.000 121.289 121.223 0.110 0.000 2.949 67 L HA 0.000 4.393 4.340 0.089 0.000 0.249 67 L CA 0.000 54.895 54.840 0.092 0.000 0.813 67 L CB 0.000 42.120 42.059 0.101 0.000 0.961 67 L HN 0.000 8.299 8.230 0.115 0.000 0.502