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 2jro_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRVFPVYAPK LIVKHARIFL TGVIWVKDLG RLEFEKGRFL LPRKSLPKVK DATA SEQUENCE QAILELNELI EAQNHQTKTA LEHH 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 4.580 4.480 0.166 0.000 0.000 1 M C 0.000 176.340 176.300 0.066 0.000 0.000 1 M CA 0.000 55.369 55.300 0.116 0.000 0.000 1 M CB 0.000 32.618 32.600 0.030 0.000 0.000 2 R N 3.419 123.996 120.500 0.127 0.000 2.229 2 R HA 0.326 4.592 4.340 -0.125 0.000 0.332 2 R C -1.462 174.857 176.300 0.031 0.000 0.989 2 R CA -1.238 54.834 56.100 -0.047 0.000 0.842 2 R CB 1.207 31.360 30.300 -0.244 0.000 1.119 2 R HN -0.185 8.237 8.270 0.255 0.000 0.456 3 V N 1.289 121.150 119.914 -0.088 0.000 2.785 3 V HA 0.158 4.648 4.120 0.294 -0.194 0.300 3 V C -1.285 174.704 176.094 -0.174 0.000 1.062 3 V CA -1.538 60.782 62.300 0.034 0.000 1.029 3 V CB 0.898 32.717 31.823 -0.006 0.000 1.024 3 V HN 0.282 8.378 8.190 -0.157 0.000 0.477 4 F N 3.739 123.754 119.950 0.109 0.000 2.610 4 F HA 0.500 5.061 4.527 0.056 0.000 0.355 4 F C -2.026 173.826 175.800 0.087 0.000 1.140 4 F CA -2.720 55.328 58.000 0.080 0.000 1.037 4 F CB 1.584 40.631 39.000 0.078 0.000 1.287 4 F HN 0.504 8.921 8.300 0.386 0.114 0.457 5 P HA -0.057 4.439 4.420 0.126 0.000 0.233 5 P C -1.176 176.213 177.300 0.148 0.000 1.167 5 P CA 0.361 63.539 63.100 0.130 0.000 0.770 5 P CB 0.371 32.112 31.700 0.069 0.000 0.837 6 V N -2.216 117.820 119.914 0.203 0.000 3.001 6 V HA 0.087 4.299 4.120 0.153 0.000 0.314 6 V C -0.221 176.017 176.094 0.241 0.000 1.099 6 V CA -2.239 60.173 62.300 0.187 0.000 0.989 6 V CB 1.603 33.513 31.823 0.145 0.000 1.040 6 V HN -0.815 7.469 8.190 0.264 0.064 0.434 7 Y N 8.071 128.391 120.300 0.032 0.000 2.342 7 Y HA -0.173 4.349 4.550 -0.046 0.000 0.259 7 Y C -0.583 175.277 175.900 -0.067 0.000 1.049 7 Y CA 1.373 59.454 58.100 -0.031 0.000 1.059 7 Y CB 0.385 38.820 38.460 -0.042 0.000 1.026 7 Y HN 0.097 8.529 8.280 0.253 0.000 0.473 8 A N -2.011 120.694 122.820 -0.192 0.000 1.936 8 A HA -0.158 4.043 4.320 -0.199 0.000 0.254 8 A C -1.553 175.737 177.584 -0.490 0.000 1.352 8 A CA -0.176 51.703 52.037 -0.264 0.000 0.724 8 A CB -1.941 17.002 19.000 -0.095 0.000 1.196 8 A HN 0.122 8.294 8.150 0.037 0.000 0.283 9 P HA -0.354 3.552 4.420 -0.856 0.000 0.215 9 P C 0.820 177.892 177.300 -0.379 0.000 1.163 9 P CA 2.305 65.017 63.100 -0.646 0.000 0.894 9 P CB -0.096 31.317 31.700 -0.480 0.000 0.791 10 K N -5.108 115.143 120.400 -0.247 0.000 2.211 10 K HA -0.243 3.992 4.320 -0.142 0.000 0.203 10 K C 1.971 178.503 176.600 -0.112 0.000 1.050 10 K CA 2.992 59.190 56.287 -0.149 0.000 0.945 10 K CB -1.165 31.276 32.500 -0.099 0.000 0.732 10 K HN 0.279 8.387 8.250 -0.237 0.000 0.451 11 L N -0.258 120.889 121.223 -0.127 0.000 2.109 11 L HA -0.255 4.076 4.340 -0.016 0.000 0.207 11 L C 2.171 179.012 176.870 -0.049 0.000 1.086 11 L CA 2.825 57.633 54.840 -0.054 0.000 0.760 11 L CB -0.269 41.777 42.059 -0.022 0.000 0.910 11 L HN -0.657 7.351 8.230 -0.170 0.119 0.437 12 I N -0.141 120.288 120.570 -0.236 0.000 2.142 12 I HA -0.674 3.206 4.170 -0.483 0.000 0.240 12 I C 2.249 178.307 176.117 -0.099 0.000 1.078 12 I CA 4.621 65.703 61.300 -0.362 0.000 1.343 12 I CB -0.307 37.338 38.000 -0.591 0.000 1.046 12 I HN -0.393 7.632 8.210 -0.308 0.000 0.405 13 V N -0.481 119.376 119.914 -0.094 0.000 2.343 13 V HA -0.666 3.558 4.120 0.173 0.000 0.247 13 V C 1.775 177.932 176.094 0.106 0.000 1.051 13 V CA 4.295 66.621 62.300 0.043 0.000 1.036 13 V CB -0.352 31.456 31.823 -0.024 0.000 0.654 13 V HN -0.379 7.694 8.190 -0.194 0.000 0.451 14 K N -1.321 119.125 120.400 0.076 0.000 2.103 14 K HA -0.345 4.035 4.320 0.100 0.000 0.207 14 K C 2.118 178.850 176.600 0.220 0.000 1.048 14 K CA 2.828 59.182 56.287 0.112 0.000 0.930 14 K CB -0.246 32.292 32.500 0.063 0.000 0.716 14 K HN -0.338 7.924 8.250 0.019 0.000 0.444 15 H N -1.998 117.150 119.070 0.131 0.000 2.525 15 H HA 0.022 4.718 4.556 0.233 0.000 0.275 15 H C 1.481 177.004 175.328 0.324 0.000 0.984 15 H CA 1.322 57.507 56.048 0.227 0.000 1.264 15 H CB 0.849 30.752 29.762 0.235 0.000 1.432 15 H HN -0.474 7.860 8.280 0.261 0.103 0.549 16 A N -0.021 122.985 122.820 0.310 0.000 2.121 16 A HA -0.220 4.347 4.320 0.412 0.000 0.218 16 A C 0.681 178.452 177.584 0.311 0.000 1.154 16 A CA 2.176 54.395 52.037 0.304 0.000 0.679 16 A CB -0.814 18.275 19.000 0.149 0.000 0.795 16 A HN 0.201 8.356 8.150 0.252 0.147 0.458 17 R N -1.909 118.745 120.500 0.257 0.000 2.159 17 R HA -0.254 4.182 4.340 0.161 0.000 0.237 17 R C 1.255 177.657 176.300 0.169 0.000 1.131 17 R CA 2.770 58.984 56.100 0.190 0.000 0.982 17 R CB -0.065 30.332 30.300 0.163 0.000 0.868 17 R HN -0.555 7.828 8.270 0.262 0.044 0.453 18 I N -4.248 116.459 120.570 0.228 0.000 3.339 18 I HA -0.161 4.030 4.170 0.034 0.000 0.285 18 I C 0.634 176.716 176.117 -0.060 0.000 1.201 18 I CA 1.654 63.008 61.300 0.091 0.000 1.434 18 I CB 1.191 39.273 38.000 0.138 0.000 1.152 18 I HN -0.694 7.578 8.210 0.340 0.142 0.443 19 F N -2.188 117.808 119.950 0.077 0.000 2.641 19 F HA 0.073 4.600 4.527 0.000 0.000 0.302 19 F C 0.462 176.295 175.800 0.055 0.000 1.098 19 F CA 0.126 58.170 58.000 0.073 0.000 1.318 19 F CB 0.223 39.301 39.000 0.131 0.000 1.035 19 F HN -0.852 7.645 8.300 0.481 0.091 0.551 20 L N -5.366 115.975 121.223 0.197 0.000 2.186 20 L HA -0.286 4.305 4.340 0.320 -0.059 0.221 20 L C 0.177 176.863 176.870 -0.305 0.000 1.087 20 L CA 2.135 57.029 54.840 0.091 0.000 0.794 20 L CB -0.747 41.341 42.059 0.048 0.000 0.893 20 L HN -0.843 7.403 8.230 0.182 0.093 0.442 21 T N -2.036 112.304 114.554 -0.358 0.000 2.788 21 T HA 0.279 4.477 4.350 -0.540 -0.172 0.296 21 T C 0.041 174.423 174.700 -0.531 0.000 1.009 21 T CA -0.430 61.402 62.100 -0.447 0.000 0.949 21 T CB 0.012 68.744 68.868 -0.226 0.000 0.946 21 T HN -0.715 7.357 8.240 -0.218 0.037 0.453 22 G N 7.472 115.798 108.800 -0.790 0.000 2.513 22 G HA2 0.049 3.866 3.960 -0.239 0.000 0.182 22 G HA3 0.049 3.816 3.960 -0.322 0.000 0.182 22 G C -3.661 171.010 174.900 -0.381 0.000 1.190 22 G CA 0.478 45.300 45.100 -0.465 0.000 0.987 22 G HN 0.680 8.367 8.290 -1.005 0.000 0.479 23 V N 0.583 120.541 119.914 0.072 0.000 2.891 23 V HA 0.763 5.348 4.120 0.497 -0.167 0.304 23 V C -2.225 174.214 176.094 0.576 0.000 1.171 23 V CA -2.081 60.450 62.300 0.386 0.000 0.943 23 V CB 3.400 35.391 31.823 0.280 0.000 1.037 23 V HN -0.050 8.217 8.190 0.128 0.000 0.427 24 I N 0.070 120.980 120.570 0.567 0.000 2.740 24 I HA 0.984 5.691 4.170 0.576 -0.191 0.303 24 I C -2.000 174.406 176.117 0.482 0.000 1.044 24 I CA -2.961 58.662 61.300 0.539 0.000 1.064 24 I CB 3.645 41.901 38.000 0.427 0.000 1.249 24 I HN 1.062 9.450 8.210 0.484 0.113 0.433 25 W N 2.444 123.885 121.300 0.235 0.000 2.317 25 W HA 0.520 5.474 4.660 0.149 -0.205 0.290 25 W C -0.262 176.381 176.519 0.206 0.000 0.937 25 W CA -2.180 55.267 57.345 0.171 0.000 1.790 25 W CB -0.450 29.077 29.460 0.111 0.000 1.847 25 W HN 0.504 8.984 8.180 0.680 0.108 0.411 26 V N 3.848 123.961 119.914 0.330 0.000 2.715 26 V HA -0.149 4.401 4.120 0.407 -0.186 0.299 26 V C -0.018 176.197 176.094 0.201 0.000 1.054 26 V CA 1.030 63.500 62.300 0.284 0.000 1.077 26 V CB 0.483 32.407 31.823 0.169 0.000 0.972 26 V HN -0.158 8.171 8.190 0.231 0.000 0.484 27 K N 5.532 126.047 120.400 0.191 0.000 2.432 27 K HA -0.230 4.172 4.320 0.137 0.000 0.196 27 K C 0.473 177.102 176.600 0.048 0.000 1.038 27 K CA 2.114 58.476 56.287 0.125 0.000 0.986 27 K CB -0.164 32.407 32.500 0.119 0.000 0.782 27 K HN 0.461 8.850 8.250 0.232 0.000 0.485 28 D N -2.987 117.421 120.400 0.013 0.000 2.262 28 D HA -0.124 4.447 4.640 -0.115 0.000 0.212 28 D C 0.176 176.384 176.300 -0.154 0.000 0.964 28 D CA 2.150 56.070 54.000 -0.134 0.000 0.875 28 D CB -0.140 40.442 40.800 -0.365 0.000 0.996 28 D HN 0.097 8.458 8.370 0.078 0.056 0.497 29 L N -3.086 118.084 121.223 -0.088 0.000 2.356 29 L HA 0.314 4.584 4.340 -0.117 0.000 0.193 29 L C 0.689 177.520 176.870 -0.064 0.000 1.087 29 L CA 0.618 55.408 54.840 -0.083 0.000 0.817 29 L CB 1.627 43.657 42.059 -0.047 0.000 1.035 29 L HN -0.204 8.016 8.230 -0.017 0.000 0.482 30 G N -3.715 105.058 108.800 -0.046 0.000 2.225 30 G HA2 -0.162 3.812 3.960 -0.051 0.000 0.203 30 G HA3 -0.162 3.711 3.960 -0.145 0.000 0.203 30 G C -2.668 172.082 174.900 -0.251 0.000 1.335 30 G CA -0.745 44.287 45.100 -0.114 0.000 1.183 30 G HN -0.698 7.592 8.290 -0.001 0.000 0.488 31 R N 3.721 123.909 120.500 -0.520 0.000 2.288 31 R HA 0.142 4.007 4.340 -1.064 -0.164 0.330 31 R C -0.583 175.535 176.300 -0.303 0.000 1.069 31 R CA 0.258 55.887 56.100 -0.785 0.000 0.941 31 R CB 0.017 29.663 30.300 -1.090 0.000 0.998 31 R HN 0.095 8.084 8.270 -0.469 0.000 0.452 32 L N 7.465 128.616 121.223 -0.120 0.000 2.343 32 L HA 0.363 4.733 4.340 0.050 0.000 0.278 32 L C -1.648 175.355 176.870 0.222 0.000 0.996 32 L CA -1.050 53.837 54.840 0.079 0.000 0.831 32 L CB 2.472 44.622 42.059 0.153 0.000 1.232 32 L HN 1.065 9.109 8.230 -0.123 0.112 0.413 33 E N 5.039 125.359 120.200 0.200 0.000 2.231 33 E HA 0.398 5.056 4.350 0.308 -0.123 0.277 33 E C -1.247 175.527 176.600 0.290 0.000 0.999 33 E CA -1.263 55.277 56.400 0.234 0.000 0.827 33 E CB 2.569 32.323 29.700 0.091 0.000 1.101 33 E HN 0.504 8.941 8.360 0.130 0.000 0.393 34 F N 0.872 120.725 119.950 -0.161 0.000 2.596 34 F HA 0.821 5.364 4.527 -0.206 -0.141 0.311 34 F C -2.655 173.033 175.800 -0.187 0.000 1.116 34 F CA -2.836 54.987 58.000 -0.296 0.000 0.957 34 F CB 3.239 41.730 39.000 -0.849 0.000 1.250 34 F HN 0.620 8.904 8.300 -0.027 0.000 0.444 35 E N 2.251 122.369 120.200 -0.137 0.000 2.220 35 E HA 0.341 4.526 4.350 -0.275 0.000 0.256 35 E C -0.372 176.173 176.600 -0.092 0.000 0.881 35 E CA -1.603 54.699 56.400 -0.164 0.000 0.766 35 E CB 2.224 31.866 29.700 -0.097 0.000 1.187 35 E HN 0.160 8.501 8.360 -0.032 0.000 0.419 36 K N 4.110 124.443 120.400 -0.111 0.000 3.150 36 K HA -0.407 3.885 4.320 -0.048 0.000 0.267 36 K C -0.485 176.123 176.600 0.013 0.000 1.028 36 K CA 1.087 57.348 56.287 -0.043 0.000 0.753 36 K CB -2.275 30.206 32.500 -0.032 0.000 1.288 36 K HN 0.935 9.003 8.250 -0.187 0.069 0.473 37 G N -4.396 104.433 108.800 0.049 0.000 2.317 37 G HA2 -0.470 3.578 3.960 0.147 0.000 0.227 37 G HA3 -0.470 3.546 3.960 0.095 0.000 0.227 37 G C -0.629 174.334 174.900 0.105 0.000 1.042 37 G CA -0.050 45.112 45.100 0.103 0.000 0.623 37 G HN 0.029 8.235 8.290 0.033 0.103 0.509 38 R N 3.453 124.001 120.500 0.079 0.000 2.220 38 R HA 0.128 4.578 4.340 0.183 0.000 0.340 38 R C -0.640 175.732 176.300 0.121 0.000 1.076 38 R CA -1.124 55.047 56.100 0.119 0.000 0.920 38 R CB -0.127 30.223 30.300 0.084 0.000 1.062 38 R HN -0.773 7.437 8.270 0.047 0.089 0.469 39 F N 4.270 124.296 119.950 0.127 0.000 2.571 39 F HA -0.218 4.549 4.527 0.226 -0.103 0.384 39 F C 0.247 176.095 175.800 0.079 0.000 1.058 39 F CA 2.388 60.456 58.000 0.114 0.000 1.200 39 F CB 0.079 39.081 39.000 0.005 0.000 1.077 39 F HN -0.099 8.484 8.300 0.471 0.000 0.558 40 L N 4.492 125.848 121.223 0.222 0.000 2.360 40 L HA 0.183 4.592 4.340 0.114 0.000 0.271 40 L C -0.934 176.005 176.870 0.116 0.000 1.057 40 L CA -1.210 53.709 54.840 0.132 0.000 0.803 40 L CB 1.186 43.295 42.059 0.084 0.000 1.207 40 L HN 0.542 8.798 8.230 0.227 0.110 0.445 41 L N 1.466 122.732 121.223 0.072 0.000 2.261 41 L HA 0.299 4.669 4.340 0.049 0.000 0.289 41 L C -0.738 176.149 176.870 0.029 0.000 1.059 41 L CA -2.792 52.075 54.840 0.046 0.000 0.816 41 L CB -1.392 40.685 42.059 0.031 0.000 1.191 41 L HN 0.160 8.428 8.230 0.063 0.000 0.431 42 P HA -0.074 4.350 4.420 0.007 0.000 0.215 42 P C -0.926 176.373 177.300 -0.002 0.000 1.153 42 P CA 1.178 64.279 63.100 0.002 0.000 0.853 42 P CB 0.413 32.102 31.700 -0.019 0.000 0.788 43 R N -7.202 113.296 120.500 -0.004 0.000 3.263 43 R HA 0.186 4.525 4.340 -0.001 0.000 0.262 43 R C -1.395 174.902 176.300 -0.006 0.000 0.996 43 R CA -1.359 54.738 56.100 -0.005 0.000 0.858 43 R CB 0.490 30.784 30.300 -0.009 0.000 1.538 43 R HN -0.809 7.458 8.270 -0.005 0.000 0.419 44 K N -0.213 120.182 120.400 -0.007 0.000 1.991 44 K HA -0.249 4.068 4.320 -0.006 0.000 0.212 44 K C -0.494 176.098 176.600 -0.014 0.000 1.049 44 K CA 1.729 58.011 56.287 -0.009 0.000 0.932 44 K CB -0.024 32.471 32.500 -0.008 0.000 0.717 44 K HN 0.285 8.531 8.250 -0.007 0.000 0.441 45 S N -2.644 113.046 115.700 -0.017 0.000 3.443 45 S HA -0.301 4.154 4.470 -0.025 0.000 0.635 45 S C -1.155 173.430 174.600 -0.025 0.000 2.555 45 S CA 0.539 58.725 58.200 -0.024 0.000 2.778 45 S CB -0.112 63.071 63.200 -0.030 0.000 0.331 45 S HN -0.498 7.803 8.310 -0.016 0.000 1.765 46 L N 1.616 122.821 121.223 -0.031 0.000 2.371 46 L HA 0.268 4.591 4.340 -0.027 0.000 0.272 46 L C -0.297 176.553 176.870 -0.033 0.000 1.124 46 L CA -1.179 53.642 54.840 -0.032 0.000 0.816 46 L CB 0.007 42.043 42.059 -0.039 0.000 1.129 46 L HN 0.118 8.327 8.230 -0.036 0.000 0.448 47 P HA -0.336 4.070 4.420 -0.024 0.000 0.217 47 P C 1.349 178.628 177.300 -0.036 0.000 1.151 47 P CA 2.725 65.808 63.100 -0.028 0.000 0.849 47 P CB 0.041 31.727 31.700 -0.025 0.000 0.787 48 K N -2.683 117.690 120.400 -0.045 0.000 2.020 48 K HA -0.278 4.008 4.320 -0.057 0.000 0.212 48 K C 2.150 178.711 176.600 -0.066 0.000 1.050 48 K CA 3.251 59.501 56.287 -0.062 0.000 0.929 48 K CB -0.446 32.007 32.500 -0.080 0.000 0.714 48 K HN 0.321 8.534 8.250 -0.044 0.011 0.443 49 V N -0.856 119.020 119.914 -0.062 0.000 2.379 49 V HA -0.472 3.607 4.120 -0.069 0.000 0.245 49 V C 1.624 177.693 176.094 -0.042 0.000 1.044 49 V CA 3.722 65.987 62.300 -0.058 0.000 1.036 49 V CB -0.110 31.679 31.823 -0.056 0.000 0.664 49 V HN -0.439 7.627 8.190 -0.057 0.090 0.453 50 K N -0.191 120.189 120.400 -0.033 0.000 2.026 50 K HA -0.453 3.857 4.320 -0.018 0.000 0.208 50 K C 2.527 179.112 176.600 -0.025 0.000 1.048 50 K CA 3.782 60.055 56.287 -0.023 0.000 0.929 50 K CB -0.118 32.372 32.500 -0.018 0.000 0.713 50 K HN -0.195 8.035 8.250 -0.035 0.000 0.439 51 Q N -2.443 117.341 119.800 -0.027 0.000 2.119 51 Q HA -0.238 4.089 4.340 -0.022 0.000 0.201 51 Q C 2.411 178.392 176.000 -0.031 0.000 0.972 51 Q CA 2.326 58.113 55.803 -0.025 0.000 0.847 51 Q CB -0.536 28.189 28.738 -0.023 0.000 0.903 51 Q HN 0.084 8.336 8.270 -0.029 0.000 0.433 52 A N 0.757 123.559 122.820 -0.030 0.000 1.883 52 A HA -0.262 4.058 4.320 0.001 0.000 0.217 52 A C 2.079 179.612 177.584 -0.086 0.000 1.186 52 A CA 3.138 55.163 52.037 -0.020 0.000 0.624 52 A CB -0.734 18.279 19.000 0.022 0.000 0.822 52 A HN -0.490 7.628 8.150 -0.033 0.012 0.444 53 I N -1.930 118.583 120.570 -0.095 0.000 2.286 53 I HA -0.530 3.473 4.170 -0.278 0.000 0.248 53 I C 1.947 178.003 176.117 -0.101 0.000 1.115 53 I CA 3.830 65.046 61.300 -0.139 0.000 1.392 53 I CB -0.293 37.678 38.000 -0.048 0.000 1.065 53 I HN -0.221 7.952 8.210 -0.063 0.000 0.418 54 L N -0.275 120.915 121.223 -0.055 0.000 2.017 54 L HA -0.410 3.920 4.340 -0.017 0.000 0.208 54 L C 2.108 178.948 176.870 -0.049 0.000 1.073 54 L CA 4.086 58.905 54.840 -0.034 0.000 0.745 54 L CB -0.768 41.279 42.059 -0.020 0.000 0.894 54 L HN -0.363 7.746 8.230 -0.046 0.093 0.432 55 E N -0.664 119.498 120.200 -0.063 0.000 2.204 55 E HA -0.309 4.013 4.350 -0.048 0.000 0.194 55 E C 2.939 179.474 176.600 -0.109 0.000 0.989 55 E CA 3.115 59.475 56.400 -0.067 0.000 0.824 55 E CB -0.173 29.494 29.700 -0.055 0.000 0.756 55 E HN -0.121 8.203 8.360 -0.060 0.000 0.477 56 L N 0.031 121.146 121.223 -0.180 0.000 2.056 56 L HA -0.415 3.767 4.340 -0.263 0.000 0.207 56 L C 2.022 178.797 176.870 -0.158 0.000 1.078 56 L CA 3.382 58.054 54.840 -0.281 0.000 0.749 56 L CB -0.564 41.136 42.059 -0.599 0.000 0.901 56 L HN 0.394 8.417 8.230 -0.180 0.099 0.433 57 N N -1.216 117.433 118.700 -0.084 0.000 2.244 57 N HA -0.322 4.459 4.740 0.068 0.000 0.183 57 N C 2.274 177.790 175.510 0.009 0.000 1.016 57 N CA 3.773 56.833 53.050 0.016 0.000 0.866 57 N CB -0.123 38.391 38.487 0.045 0.000 0.980 57 N HN -0.003 8.313 8.380 -0.106 0.000 0.430 58 E N 1.145 121.336 120.200 -0.016 0.000 2.051 58 E HA -0.268 4.086 4.350 0.006 0.000 0.192 58 E C 2.278 178.874 176.600 -0.007 0.000 0.991 58 E CA 2.648 59.043 56.400 -0.008 0.000 0.799 58 E CB -0.264 29.424 29.700 -0.019 0.000 0.748 58 E HN -0.094 8.051 8.360 -0.035 0.194 0.449 59 L N -0.466 120.738 121.223 -0.032 0.000 2.083 59 L HA -0.298 4.028 4.340 -0.024 0.000 0.209 59 L C 1.786 178.656 176.870 0.000 0.000 1.083 59 L CA 3.018 57.840 54.840 -0.031 0.000 0.752 59 L CB -0.172 41.843 42.059 -0.073 0.000 0.899 59 L HN -0.061 8.026 8.230 -0.055 0.110 0.433 60 I N -1.256 119.324 120.570 0.016 0.000 2.163 60 I HA -0.679 3.529 4.170 0.063 0.000 0.243 60 I C 1.695 177.848 176.117 0.060 0.000 1.085 60 I CA 4.679 66.013 61.300 0.058 0.000 1.347 60 I CB -0.400 37.658 38.000 0.098 0.000 1.044 60 I HN 0.225 8.247 8.210 -0.002 0.187 0.408 61 E N -0.810 119.421 120.200 0.053 0.000 2.338 61 E HA -0.384 4.004 4.350 0.065 0.000 0.197 61 E C 1.254 177.905 176.600 0.084 0.000 1.007 61 E CA 2.418 58.856 56.400 0.062 0.000 0.849 61 E CB -0.057 29.673 29.700 0.049 0.000 0.774 61 E HN -0.213 8.173 8.360 0.042 0.000 0.506 62 A N -1.244 121.611 122.820 0.059 0.000 1.898 62 A HA -0.201 4.160 4.320 0.067 0.000 0.214 62 A C 2.120 179.735 177.584 0.052 0.000 1.183 62 A CA 2.294 54.361 52.037 0.050 0.000 0.622 62 A CB -0.296 18.712 19.000 0.014 0.000 0.824 62 A HN -0.461 7.549 8.150 0.040 0.164 0.444 63 Q N -2.035 117.794 119.800 0.048 0.000 2.137 63 Q HA -0.209 4.150 4.340 0.033 0.000 0.198 63 Q C 2.077 178.123 176.000 0.076 0.000 0.960 63 Q CA 2.070 57.902 55.803 0.048 0.000 0.847 63 Q CB 0.547 29.310 28.738 0.042 0.000 0.915 63 Q HN -0.183 8.113 8.270 0.042 0.000 0.448 64 N N -1.866 116.888 118.700 0.089 0.000 2.131 64 N HA -0.170 4.619 4.740 0.083 0.000 0.190 64 N C 0.910 176.510 175.510 0.151 0.000 1.055 64 N CA 1.627 54.734 53.050 0.094 0.000 0.853 64 N CB 1.149 39.679 38.487 0.072 0.000 1.035 64 N HN -0.046 8.274 8.380 0.080 0.107 0.440 65 H N -1.091 117.990 119.070 0.018 0.000 4.976 65 H HA -0.309 4.348 4.556 0.012 -0.094 0.083 65 H C -0.180 175.156 175.328 0.014 0.000 0.569 65 H CA 2.902 58.959 56.048 0.014 0.000 1.128 65 H CB -1.955 27.814 29.762 0.011 0.000 0.529 65 H HN 0.080 8.345 8.280 0.128 0.092 0.693 66 Q N -0.903 118.839 119.800 -0.097 0.000 1.946 66 Q HA -0.139 4.043 4.340 -0.263 0.000 0.199 66 Q C 0.195 176.130 176.000 -0.109 0.000 0.979 66 Q CA 0.956 56.676 55.803 -0.139 0.000 0.834 66 Q CB 1.049 29.774 28.738 -0.021 0.000 0.899 66 Q HN -0.054 8.192 8.270 0.050 0.055 0.431 67 T N -0.713 113.815 114.554 -0.042 0.000 2.553 67 T HA -0.310 4.038 4.350 -0.003 0.000 0.502 67 T C -1.228 173.458 174.700 -0.023 0.000 0.809 67 T CA 1.044 63.130 62.100 -0.024 0.000 2.657 67 T CB -0.832 68.019 68.868 -0.028 0.000 1.692 67 T HN -0.250 8.297 8.240 -0.015 -0.317 0.515 68 K N 5.961 126.356 120.400 -0.009 0.000 2.349 68 K HA -0.076 4.236 4.320 -0.013 0.000 0.289 68 K C 0.269 176.869 176.600 -0.000 0.000 1.064 68 K CA 0.148 56.431 56.287 -0.006 0.000 0.947 68 K CB 0.315 32.816 32.500 0.002 0.000 1.007 68 K HN -0.014 8.236 8.250 -0.000 0.000 0.478 69 T N 2.730 117.282 114.554 -0.003 0.000 2.751 69 T HA -0.056 4.437 4.350 0.008 -0.138 0.290 69 T C -0.778 173.928 174.700 0.010 0.000 0.919 69 T CA 0.539 62.641 62.100 0.004 0.000 1.136 69 T CB -0.308 68.560 68.868 -0.000 0.000 0.875 69 T HN 0.114 8.348 8.240 -0.009 0.000 0.532 70 A N 7.659 130.489 122.820 0.017 0.000 1.852 70 A HA 0.229 4.559 4.320 0.016 0.000 0.205 70 A C -0.660 176.942 177.584 0.030 0.000 1.757 70 A CA 0.896 52.945 52.037 0.019 0.000 1.088 70 A CB 1.527 20.537 19.000 0.016 0.000 1.079 70 A HN 0.842 9.451 8.150 0.020 -0.447 0.524 71 L N -2.319 118.927 121.223 0.040 0.000 3.393 71 L HA 0.249 4.632 4.340 0.072 0.000 0.319 71 L C 0.046 176.968 176.870 0.086 0.000 1.309 71 L CA -0.375 54.503 54.840 0.063 0.000 0.962 71 L CB 0.389 42.478 42.059 0.050 0.000 1.391 71 L HN 0.032 8.283 8.230 0.034 0.000 0.607 72 E N -0.776 119.468 120.200 0.073 0.000 2.204 72 E HA -0.159 4.231 4.350 0.066 0.000 0.195 72 E C -0.222 176.471 176.600 0.154 0.000 0.990 72 E CA 1.076 57.523 56.400 0.078 0.000 0.821 72 E CB -0.401 29.324 29.700 0.041 0.000 0.750 72 E HN 0.080 8.472 8.360 0.053 0.000 0.477 73 H N -2.918 116.168 119.070 0.026 0.000 4.532 73 H HA -0.240 4.353 4.556 0.061 0.000 0.283 73 H C -0.651 174.714 175.328 0.061 0.000 0.624 73 H CA 0.053 56.130 56.048 0.048 0.000 0.773 73 H CB 0.054 29.839 29.762 0.037 0.000 1.072 73 H HN -0.259 8.075 8.280 0.115 0.016 0.316 74 H N 0.000 118.822 119.070 -0.413 0.000 0.000 74 H HA 0.000 4.486 4.556 -0.116 0.000 0.000 74 H CA 0.000 55.906 56.048 -0.237 0.000 0.000 74 H CB 0.000 29.595 29.762 -0.279 0.000 0.000 74 H HN 0.000 8.010 8.280 -0.450 0.000 0.000