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 1mwz_1_A DATA FIRST_RESID 2 DATA SEQUENCE SGTRYSWKVS GMDCAACARK VENAVRQLAG VNQVQVLFAT EKLVVDADND DATA SEQUENCE IRAQVESALQ KAGYSLRDEQ AAE 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 2 S HA 0.000 4.445 4.470 -0.042 0.000 0.000 2 S C 0.000 174.565 174.600 -0.059 0.000 0.000 2 S CA 0.000 58.172 58.200 -0.046 0.000 0.000 2 S CB 0.000 63.169 63.200 -0.051 0.000 0.000 3 G N 1.220 109.977 108.800 -0.071 0.000 2.666 3 G HA2 -0.127 3.799 3.960 -0.059 0.000 0.215 3 G HA3 -0.127 4.070 3.960 -0.089 -0.290 0.215 3 G C -0.472 174.355 174.900 -0.121 0.000 1.294 3 G CA 0.812 45.862 45.100 -0.083 0.000 0.811 3 G HN 0.486 8.736 8.290 -0.067 0.000 0.594 4 T N -0.854 113.576 114.554 -0.207 0.000 2.883 4 T HA 0.140 4.378 4.350 -0.187 0.000 0.301 4 T C -2.313 172.181 174.700 -0.344 0.000 1.158 4 T CA -0.393 61.526 62.100 -0.301 0.000 1.007 4 T CB 2.734 71.308 68.868 -0.490 0.000 1.186 4 T HN -0.195 7.918 8.240 -0.210 0.000 0.499 5 R N 3.127 123.471 120.500 -0.261 0.000 2.409 5 R HA 0.331 4.678 4.340 -0.189 -0.120 0.313 5 R C -1.775 174.504 176.300 -0.035 0.000 0.953 5 R CA -1.259 54.742 56.100 -0.166 0.000 0.849 5 R CB 1.608 31.860 30.300 -0.081 0.000 1.171 5 R HN 0.226 8.380 8.270 -0.192 0.000 0.458 6 Y N 5.691 125.993 120.300 0.003 0.000 2.496 6 Y HA 0.360 4.948 4.550 0.062 0.000 0.331 6 Y C -0.481 175.288 175.900 -0.219 0.000 1.140 6 Y CA -1.961 56.167 58.100 0.046 0.000 1.166 6 Y CB 2.295 40.972 38.460 0.361 0.000 1.249 6 Y HN 0.948 9.219 8.280 -0.015 0.000 0.479 7 S N -1.820 113.763 115.700 -0.195 0.000 2.579 7 S HA 0.702 4.984 4.470 -0.587 -0.165 0.272 7 S C -1.913 172.204 174.600 -0.805 0.000 1.141 7 S CA -0.814 57.105 58.200 -0.467 0.000 0.843 7 S CB 2.751 65.834 63.200 -0.194 0.000 1.122 7 S HN 0.115 8.390 8.310 -0.058 0.000 0.468 8 W N -0.457 120.856 121.300 0.022 0.000 3.107 8 W HA 0.546 5.349 4.660 0.006 -0.140 0.331 8 W C -1.477 175.046 176.519 0.006 0.000 1.204 8 W CA -1.408 55.942 57.345 0.008 0.000 1.184 8 W CB 4.772 34.233 29.460 0.002 0.000 1.421 8 W HN 1.047 9.122 8.180 -0.175 0.000 0.544 9 K N 0.826 121.309 120.400 0.138 0.000 2.268 9 K HA 0.510 5.035 4.320 0.060 -0.169 0.276 9 K C -1.159 175.506 176.600 0.107 0.000 1.080 9 K CA -1.029 55.310 56.287 0.087 0.000 0.910 9 K CB 0.622 33.154 32.500 0.053 0.000 1.163 9 K HN 0.494 8.834 8.250 0.150 0.000 0.465 10 V N 7.982 127.952 119.914 0.094 0.000 2.266 10 V HA 0.229 4.608 4.120 0.120 -0.188 0.271 10 V C -1.441 174.710 176.094 0.095 0.000 1.032 10 V CA -2.216 60.142 62.300 0.097 0.000 0.806 10 V CB 0.631 32.489 31.823 0.059 0.000 1.052 10 V HN 0.837 8.944 8.190 0.073 0.126 0.449 11 S N 9.018 124.781 115.700 0.104 0.000 3.900 11 S HA -0.065 4.456 4.470 0.085 0.000 0.248 11 S C -0.254 174.426 174.600 0.133 0.000 1.310 11 S CA 0.579 58.838 58.200 0.098 0.000 0.915 11 S CB -1.706 61.539 63.200 0.075 0.000 1.588 11 S HN 0.023 8.396 8.310 0.105 0.000 0.472 12 G N 2.955 111.854 108.800 0.165 0.000 4.320 12 G HA2 0.083 4.146 3.960 0.172 0.000 0.150 12 G HA3 0.083 4.253 3.960 0.350 0.000 0.150 12 G C -1.060 173.995 174.900 0.259 0.000 0.889 12 G CA 0.352 45.595 45.100 0.238 0.000 0.877 12 G HN 0.201 8.527 8.290 0.135 0.045 0.425 13 M N 3.324 123.020 119.600 0.160 0.000 2.143 13 M HA 0.009 4.569 4.480 0.133 0.000 0.348 13 M C -1.509 174.912 176.300 0.202 0.000 1.375 13 M CA 1.230 56.593 55.300 0.105 0.000 1.124 13 M CB 0.188 32.765 32.600 -0.038 0.000 1.669 13 M HN -0.799 7.555 8.290 0.108 0.000 0.469 14 D N 1.224 121.738 120.400 0.191 0.000 2.516 14 D HA 0.062 4.924 4.640 0.370 0.000 0.241 14 D C -1.488 174.954 176.300 0.237 0.000 1.246 14 D CA -0.315 53.844 54.000 0.266 0.000 0.808 14 D CB 0.958 41.852 40.800 0.156 0.000 1.147 14 D HN 0.261 8.702 8.370 0.117 0.000 0.527 15 C N -1.419 117.743 119.300 -0.229 0.000 2.797 15 C HA 0.239 4.564 4.460 -0.226 0.000 0.306 15 C C 0.323 174.519 174.990 -1.324 0.000 1.207 15 C CA -1.224 57.496 59.018 -0.495 0.000 1.507 15 C CB 3.264 30.882 27.740 -0.203 0.000 2.028 15 C HN -0.484 7.568 8.230 -0.295 0.000 0.475 16 A N 4.009 126.187 122.820 -1.070 0.000 1.969 16 A HA -0.351 3.202 4.320 -1.279 0.000 0.218 16 A C 0.951 178.290 177.584 -0.409 0.000 1.169 16 A CA 3.328 54.891 52.037 -0.790 0.000 0.635 16 A CB -0.209 18.682 19.000 -0.181 0.000 0.810 16 A HN 0.734 8.569 8.150 -0.524 0.000 0.445 17 A N -2.989 119.665 122.820 -0.277 0.000 1.873 17 A HA -0.289 3.964 4.320 -0.113 0.000 0.215 17 A C 1.802 179.303 177.584 -0.138 0.000 1.186 17 A CA 2.768 54.714 52.037 -0.151 0.000 0.616 17 A CB -1.154 17.791 19.000 -0.092 0.000 0.823 17 A HN 0.211 8.179 8.150 -0.274 0.018 0.442 18 C N -1.239 117.960 119.300 -0.169 0.000 2.388 18 C HA -0.321 4.168 4.460 0.049 0.000 0.277 18 C C 2.447 177.351 174.990 -0.143 0.000 1.210 18 C CA 3.480 62.452 59.018 -0.076 0.000 1.743 18 C CB -2.400 25.317 27.740 -0.038 0.000 2.047 18 C HN -0.187 7.900 8.230 -0.238 0.000 0.458 19 A N 0.055 122.695 122.820 -0.300 0.000 1.884 19 A HA -0.517 3.724 4.320 -0.132 0.000 0.219 19 A C 1.697 179.222 177.584 -0.098 0.000 1.197 19 A CA 3.385 55.308 52.037 -0.191 0.000 0.637 19 A CB -1.199 17.681 19.000 -0.201 0.000 0.827 19 A HN 0.519 8.238 8.150 -0.539 0.107 0.450 20 R N -1.954 118.486 120.500 -0.099 0.000 2.091 20 R HA -0.307 4.217 4.340 -0.026 -0.200 0.238 20 R C 2.815 179.102 176.300 -0.021 0.000 1.136 20 R CA 3.340 59.414 56.100 -0.044 0.000 0.959 20 R CB 0.002 30.277 30.300 -0.041 0.000 0.856 20 R HN 0.187 8.252 8.270 -0.156 0.112 0.437 21 K N -0.376 120.016 120.400 -0.014 0.000 2.097 21 K HA -0.286 4.047 4.320 0.022 0.000 0.206 21 K C 2.520 179.143 176.600 0.040 0.000 1.049 21 K CA 3.510 59.813 56.287 0.026 0.000 0.933 21 K CB -0.112 32.423 32.500 0.058 0.000 0.717 21 K HN -0.025 8.127 8.250 -0.034 0.078 0.442 22 V N 0.059 119.974 119.914 0.002 0.000 2.237 22 V HA -0.502 3.630 4.120 0.020 0.000 0.245 22 V C 1.836 177.926 176.094 -0.006 0.000 1.046 22 V CA 4.143 66.423 62.300 -0.034 0.000 1.007 22 V CB -0.735 30.976 31.823 -0.187 0.000 0.638 22 V HN 0.376 8.340 8.190 -0.033 0.206 0.445 23 E N -0.377 119.817 120.200 -0.010 0.000 2.110 23 E HA -0.498 3.858 4.350 0.010 0.000 0.193 23 E C 2.293 178.903 176.600 0.016 0.000 0.988 23 E CA 3.422 59.825 56.400 0.006 0.000 0.804 23 E CB -0.631 29.073 29.700 0.007 0.000 0.745 23 E HN 0.659 8.899 8.360 -0.022 0.107 0.458 24 N N 1.150 119.860 118.700 0.015 0.000 2.058 24 N HA -0.331 4.420 4.740 0.018 0.000 0.191 24 N C 2.180 177.707 175.510 0.028 0.000 1.037 24 N CA 3.621 56.682 53.050 0.020 0.000 0.848 24 N CB -0.409 38.089 38.487 0.017 0.000 1.021 24 N HN 0.053 8.439 8.380 0.009 0.000 0.422 25 A N -1.391 121.452 122.820 0.038 0.000 1.978 25 A HA -0.182 4.164 4.320 0.042 0.000 0.220 25 A C 1.573 179.184 177.584 0.045 0.000 1.170 25 A CA 2.819 54.885 52.037 0.048 0.000 0.636 25 A CB -0.534 18.513 19.000 0.079 0.000 0.810 25 A HN 0.094 8.081 8.150 0.038 0.187 0.448 26 V N -5.318 114.623 119.914 0.046 0.000 2.426 26 V HA -0.195 3.957 4.120 0.054 0.000 0.242 26 V C 1.388 177.512 176.094 0.050 0.000 1.036 26 V CA 2.317 64.650 62.300 0.055 0.000 1.044 26 V CB 0.312 32.181 31.823 0.076 0.000 0.688 26 V HN -0.121 8.082 8.190 0.041 0.011 0.462 27 R N 0.015 120.539 120.500 0.040 0.000 2.127 27 R HA -0.435 3.929 4.340 0.039 0.000 0.238 27 R C 1.700 178.018 176.300 0.030 0.000 1.134 27 R CA 3.277 59.397 56.100 0.034 0.000 0.975 27 R CB 0.030 30.346 30.300 0.025 0.000 0.865 27 R HN 0.292 8.468 8.270 0.035 0.115 0.447 28 Q N -3.724 116.093 119.800 0.028 0.000 2.368 28 Q HA -0.231 4.121 4.340 0.020 0.000 0.210 28 Q C 1.623 177.637 176.000 0.024 0.000 0.982 28 Q CA 1.894 57.711 55.803 0.023 0.000 0.884 28 Q CB -0.482 28.268 28.738 0.021 0.000 0.933 28 Q HN -0.308 7.960 8.270 0.029 0.019 0.460 29 L N -0.770 120.471 121.223 0.030 0.000 1.937 29 L HA -0.319 4.034 4.340 0.022 0.000 0.213 29 L C 1.138 178.025 176.870 0.028 0.000 1.077 29 L CA 2.270 57.128 54.840 0.029 0.000 0.758 29 L CB 0.139 42.220 42.059 0.037 0.000 0.888 29 L HN -0.109 7.979 8.230 0.036 0.163 0.433 30 A N -5.180 117.661 122.820 0.035 0.000 3.550 30 A HA -0.154 4.182 4.320 0.027 0.000 0.131 30 A C 0.573 178.181 177.584 0.041 0.000 1.302 30 A CA 0.288 52.345 52.037 0.032 0.000 1.218 30 A CB -0.821 18.196 19.000 0.028 0.000 0.888 30 A HN -0.247 7.928 8.150 0.042 0.000 0.419 31 G N -0.208 108.624 108.800 0.054 0.000 2.503 31 G HA2 -0.297 3.698 3.960 0.058 0.000 0.221 31 G HA3 -0.297 3.719 3.960 0.092 0.000 0.221 31 G C -0.397 174.545 174.900 0.071 0.000 1.131 31 G CA 1.135 46.276 45.100 0.069 0.000 0.756 31 G HN 0.223 8.545 8.290 0.052 0.000 0.572 32 V N -2.597 117.365 119.914 0.080 0.000 2.485 32 V HA -0.323 3.966 4.120 0.084 -0.119 0.287 32 V C -1.262 174.855 176.094 0.039 0.000 1.022 32 V CA 0.834 63.179 62.300 0.074 0.000 1.067 32 V CB 0.390 32.267 31.823 0.091 0.000 0.967 32 V HN -0.466 7.743 8.190 0.080 0.029 0.479 33 N N 7.318 126.030 118.700 0.021 0.000 2.414 33 N HA 0.096 4.842 4.740 0.010 0.000 0.189 33 N C -0.153 175.359 175.510 0.002 0.000 1.039 33 N CA 1.368 54.422 53.050 0.006 0.000 0.889 33 N CB 1.067 39.549 38.487 -0.007 0.000 1.085 33 N HN 0.707 8.987 8.380 0.017 0.110 0.442 34 Q N 0.150 119.947 119.800 -0.006 0.000 2.337 34 Q HA 0.254 4.592 4.340 -0.003 0.000 0.266 34 Q C -1.950 174.047 176.000 -0.005 0.000 1.023 34 Q CA -1.177 54.621 55.803 -0.008 0.000 0.829 34 Q CB 2.460 31.186 28.738 -0.020 0.000 1.306 34 Q HN -0.271 7.992 8.270 -0.011 0.000 0.449 35 V N 1.548 121.462 119.914 -0.001 0.000 2.513 35 V HA 0.452 4.570 4.120 -0.004 0.000 0.299 35 V C -0.884 175.206 176.094 -0.007 0.000 1.035 35 V CA -2.548 59.752 62.300 -0.001 0.000 0.889 35 V CB 1.778 33.608 31.823 0.010 0.000 0.988 35 V HN 0.290 8.480 8.190 0.000 0.000 0.440 36 Q N 6.032 125.822 119.800 -0.017 0.000 3.147 36 Q HA 0.291 4.632 4.340 0.001 0.000 0.224 36 Q C -1.845 174.148 176.000 -0.011 0.000 0.901 36 Q CA -0.955 54.840 55.803 -0.013 0.000 0.729 36 Q CB 2.508 31.230 28.738 -0.026 0.000 1.363 36 Q HN 0.647 8.900 8.270 -0.029 0.000 0.467 37 V N 2.810 122.733 119.914 0.016 0.000 2.304 37 V HA 0.187 4.310 4.120 0.005 0.000 0.269 37 V C -1.651 174.495 176.094 0.087 0.000 1.036 37 V CA -0.900 61.417 62.300 0.029 0.000 0.840 37 V CB 0.421 32.251 31.823 0.012 0.000 1.036 37 V HN -0.021 8.184 8.190 0.027 0.000 0.466 38 L N 11.311 132.562 121.223 0.046 0.000 2.397 38 L HA 0.416 4.768 4.340 0.021 0.000 0.263 38 L C -1.695 175.191 176.870 0.027 0.000 1.136 38 L CA -2.184 52.661 54.840 0.008 0.000 1.019 38 L CB 0.092 42.117 42.059 -0.056 0.000 1.352 38 L HN 0.576 8.814 8.230 0.014 0.000 0.420 39 F N 2.880 122.805 119.950 -0.042 0.000 2.586 39 F HA -0.253 4.245 4.527 -0.048 0.000 0.335 39 F C 0.725 176.515 175.800 -0.017 0.000 1.210 39 F CA 0.337 58.315 58.000 -0.037 0.000 1.359 39 F CB -0.195 38.784 39.000 -0.035 0.000 1.142 39 F HN -0.471 8.100 8.300 0.513 0.037 0.606 40 A N 0.983 123.886 122.820 0.138 0.000 2.070 40 A HA -0.456 3.927 4.320 0.104 0.000 0.231 40 A C 0.276 177.832 177.584 -0.046 0.000 0.501 40 A CA 2.493 54.532 52.037 0.004 0.000 1.119 40 A CB -1.962 16.941 19.000 -0.161 0.000 1.430 40 A HN 0.971 9.182 8.150 0.300 0.119 0.706 41 T N 1.912 116.404 114.554 -0.103 0.000 3.160 41 T HA -0.094 4.222 4.350 -0.055 0.000 0.257 41 T C -0.064 174.622 174.700 -0.022 0.000 1.147 41 T CA 0.901 62.960 62.100 -0.068 0.000 1.064 41 T CB 0.194 69.004 68.868 -0.098 0.000 0.949 41 T HN -0.229 7.793 8.240 -0.183 0.109 0.526 42 E N -3.248 116.957 120.200 0.009 0.000 2.637 42 E HA -0.463 4.048 4.350 0.051 -0.131 0.265 42 E C -2.356 174.259 176.600 0.026 0.000 1.073 42 E CA 1.497 57.916 56.400 0.032 0.000 0.778 42 E CB -1.239 28.479 29.700 0.031 0.000 1.362 42 E HN 0.400 8.768 8.360 0.021 0.006 0.413 43 K N -4.536 115.872 120.400 0.013 0.000 2.502 43 K HA 0.893 5.400 4.320 0.033 -0.168 0.257 43 K C -2.671 173.932 176.600 0.004 0.000 0.938 43 K CA -1.891 54.401 56.287 0.010 0.000 0.819 43 K CB 3.832 36.324 32.500 -0.013 0.000 1.333 43 K HN -0.325 7.918 8.250 0.008 0.012 0.434 44 L N 0.198 121.426 121.223 0.007 0.000 2.362 44 L HA 0.711 5.157 4.340 -0.025 -0.121 0.271 44 L C -2.111 174.685 176.870 -0.124 0.000 1.002 44 L CA -1.259 53.567 54.840 -0.023 0.000 0.818 44 L CB 3.883 45.960 42.059 0.031 0.000 1.298 44 L HN 0.615 8.864 8.230 0.031 0.000 0.420 45 V N 3.608 123.439 119.914 -0.139 0.000 2.604 45 V HA 0.684 4.837 4.120 -0.264 -0.191 0.305 45 V C -1.860 174.140 176.094 -0.158 0.000 1.043 45 V CA -1.438 60.756 62.300 -0.176 0.000 0.888 45 V CB 3.782 35.544 31.823 -0.101 0.000 0.995 45 V HN 0.550 8.586 8.190 -0.091 0.099 0.429 46 V N 7.151 126.965 119.914 -0.167 0.000 2.709 46 V HA 0.398 4.635 4.120 -0.030 -0.135 0.308 46 V C -2.285 173.795 176.094 -0.023 0.000 1.062 46 V CA -1.355 60.920 62.300 -0.042 0.000 0.901 46 V CB 4.713 36.557 31.823 0.036 0.000 1.003 46 V HN 0.966 8.932 8.190 -0.191 0.110 0.425 47 D N 8.717 129.089 120.400 -0.047 0.000 2.427 47 D HA 0.511 5.214 4.640 -0.225 -0.197 0.226 47 D C -1.772 174.481 176.300 -0.078 0.000 1.076 47 D CA -0.993 52.936 54.000 -0.118 0.000 0.849 47 D CB 1.632 42.377 40.800 -0.091 0.000 1.052 47 D HN 0.609 8.965 8.370 -0.023 0.000 0.515 48 A N 3.071 125.805 122.820 -0.143 0.000 2.357 48 A HA 0.469 4.951 4.320 0.020 -0.150 0.295 48 A C -1.007 176.543 177.584 -0.056 0.000 1.121 48 A CA -1.118 50.914 52.037 -0.008 0.000 0.742 48 A CB 2.743 21.875 19.000 0.219 0.000 1.181 48 A HN 0.382 8.301 8.150 -0.386 0.000 0.454 49 D N 6.239 126.629 120.400 -0.016 0.000 3.110 49 D HA 0.143 4.763 4.640 -0.033 0.000 0.254 49 D C -0.623 175.697 176.300 0.033 0.000 1.283 49 D CA 0.386 54.380 54.000 -0.011 0.000 0.944 49 D CB -0.933 39.856 40.800 -0.019 0.000 1.066 49 D HN 0.037 8.407 8.370 -0.000 0.000 0.496 50 N N -0.128 118.619 118.700 0.078 0.000 2.796 50 N HA 0.006 4.785 4.740 0.065 0.000 0.334 50 N C -1.781 173.810 175.510 0.136 0.000 1.095 50 N CA 0.715 53.818 53.050 0.088 0.000 1.617 50 N CB 2.303 40.834 38.487 0.073 0.000 0.807 50 N HN -0.626 7.744 8.380 0.104 0.073 1.462 51 D N -1.407 119.096 120.400 0.171 0.000 3.169 51 D HA 0.054 4.811 4.640 0.195 0.000 0.120 51 D C -1.953 174.402 176.300 0.092 0.000 0.897 51 D CA 0.898 54.983 54.000 0.143 0.000 1.845 51 D CB 0.054 40.900 40.800 0.078 0.000 1.457 51 D HN 0.053 8.522 8.370 0.165 0.000 0.873 52 I N -5.254 115.376 120.570 0.100 0.000 4.481 52 I HA 0.221 4.398 4.170 0.011 0.000 0.353 52 I C -0.049 176.042 176.117 -0.044 0.000 1.296 52 I CA -0.591 60.737 61.300 0.046 0.000 1.228 52 I CB 1.191 39.250 38.000 0.097 0.000 1.725 52 I HN -0.247 8.065 8.210 0.170 0.000 0.608 53 R N 2.824 123.223 120.500 -0.168 0.000 2.073 53 R HA -0.316 3.759 4.340 -0.442 0.000 0.234 53 R C 1.522 177.551 176.300 -0.451 0.000 1.134 53 R CA 4.452 60.283 56.100 -0.448 0.000 0.952 53 R CB -0.784 29.148 30.300 -0.614 0.000 0.850 53 R HN -0.120 8.047 8.270 -0.173 0.000 0.433 54 A N -3.786 118.869 122.820 -0.274 0.000 2.131 54 A HA -0.304 3.886 4.320 -0.217 0.000 0.220 54 A C 1.034 178.528 177.584 -0.151 0.000 1.158 54 A CA 2.518 54.437 52.037 -0.195 0.000 0.665 54 A CB -0.835 18.088 19.000 -0.127 0.000 0.795 54 A HN 0.446 8.459 8.150 -0.229 0.000 0.460 55 Q N -1.804 117.920 119.800 -0.127 0.000 2.089 55 Q HA -0.296 4.005 4.340 -0.064 0.000 0.195 55 Q C 2.519 178.465 176.000 -0.090 0.000 0.963 55 Q CA 2.816 58.572 55.803 -0.078 0.000 0.834 55 Q CB 0.365 29.083 28.738 -0.033 0.000 0.906 55 Q HN -0.413 7.641 8.270 -0.136 0.135 0.452 56 V N 0.701 120.542 119.914 -0.121 0.000 2.287 56 V HA -0.619 3.498 4.120 -0.006 0.000 0.248 56 V C 1.632 177.621 176.094 -0.175 0.000 1.053 56 V CA 5.106 67.349 62.300 -0.095 0.000 1.027 56 V CB -0.034 31.794 31.823 0.008 0.000 0.646 56 V HN 0.416 8.331 8.190 -0.147 0.187 0.447 57 E N -1.132 118.865 120.200 -0.338 0.000 2.028 57 E HA -0.350 3.821 4.350 -0.299 0.000 0.191 57 E C 2.305 178.831 176.600 -0.123 0.000 0.988 57 E CA 3.380 59.600 56.400 -0.300 0.000 0.799 57 E CB -1.157 28.308 29.700 -0.391 0.000 0.755 57 E HN 0.460 8.449 8.360 -0.427 0.115 0.447 58 S N 1.811 117.447 115.700 -0.107 0.000 2.372 58 S HA -0.458 3.987 4.470 -0.043 0.000 0.227 58 S C 2.083 176.668 174.600 -0.025 0.000 1.044 58 S CA 3.845 62.012 58.200 -0.055 0.000 1.050 58 S CB -0.660 62.506 63.200 -0.056 0.000 0.901 58 S HN -0.595 7.631 8.310 -0.140 0.000 0.447 59 A N 1.481 124.288 122.820 -0.021 0.000 1.858 59 A HA -0.352 3.976 4.320 0.013 0.000 0.216 59 A C 1.746 179.365 177.584 0.059 0.000 1.190 59 A CA 3.119 55.165 52.037 0.015 0.000 0.617 59 A CB -0.577 18.434 19.000 0.019 0.000 0.827 59 A HN 0.141 8.044 8.150 -0.049 0.218 0.443 60 L N -1.214 120.057 121.223 0.080 0.000 2.046 60 L HA -0.415 4.115 4.340 0.318 0.000 0.208 60 L C 2.136 179.120 176.870 0.190 0.000 1.077 60 L CA 3.474 58.437 54.840 0.205 0.000 0.747 60 L CB -0.582 41.569 42.059 0.154 0.000 0.896 60 L HN 0.434 8.575 8.230 0.028 0.106 0.432 61 Q N -0.378 119.472 119.800 0.082 0.000 2.096 61 Q HA -0.377 4.213 4.340 0.054 -0.218 0.204 61 Q C 2.601 178.605 176.000 0.006 0.000 0.982 61 Q CA 3.059 58.886 55.803 0.039 0.000 0.850 61 Q CB -0.108 28.636 28.738 0.010 0.000 0.901 61 Q HN 0.401 8.590 8.270 0.044 0.107 0.422 62 K N -1.258 119.146 120.400 0.008 0.000 2.026 62 K HA -0.285 4.024 4.320 -0.019 0.000 0.208 62 K C 2.094 178.680 176.600 -0.023 0.000 1.048 62 K CA 2.271 58.553 56.287 -0.008 0.000 0.929 62 K CB -0.376 32.123 32.500 -0.001 0.000 0.713 62 K HN -0.019 8.060 8.250 0.016 0.181 0.439 63 A N -4.205 118.620 122.820 0.008 0.000 1.940 63 A HA -0.115 4.193 4.320 -0.020 0.000 0.219 63 A C 0.707 178.161 177.584 -0.218 0.000 1.176 63 A CA 1.518 53.544 52.037 -0.019 0.000 0.631 63 A CB 0.595 19.685 19.000 0.151 0.000 0.814 63 A HN 0.060 8.074 8.150 0.055 0.169 0.446 64 G N -3.973 104.653 108.800 -0.290 0.000 2.321 64 G HA2 -0.131 3.794 3.960 -0.203 0.000 0.177 64 G HA3 -0.131 3.588 3.960 -0.402 0.000 0.177 64 G C -1.194 173.354 174.900 -0.587 0.000 1.072 64 G CA -0.509 44.361 45.100 -0.384 0.000 0.768 64 G HN -0.107 8.000 8.290 -0.113 0.116 0.481 65 Y N -0.409 119.896 120.300 0.008 0.000 2.686 65 Y HA 0.287 4.850 4.550 0.021 0.000 0.330 65 Y C -1.860 174.050 175.900 0.018 0.000 1.082 65 Y CA -1.678 56.433 58.100 0.019 0.000 1.158 65 Y CB 3.162 41.639 38.460 0.029 0.000 1.333 65 Y HN -0.035 8.138 8.280 0.000 0.107 0.519 66 S N 0.242 116.074 115.700 0.219 0.000 2.312 66 S HA 0.277 4.807 4.470 0.099 0.000 0.173 66 S C -1.397 173.282 174.600 0.131 0.000 1.488 66 S CA -1.385 56.891 58.200 0.127 0.000 1.239 66 S CB -0.855 62.398 63.200 0.088 0.000 1.215 66 S HN 0.269 8.754 8.310 0.291 0.000 0.438 67 L N -0.885 120.418 121.223 0.133 0.000 2.469 67 L HA 0.393 5.081 4.340 0.155 -0.255 0.253 67 L C -1.616 175.336 176.870 0.136 0.000 1.143 67 L CA -1.254 53.677 54.840 0.153 0.000 0.804 67 L CB 1.795 43.974 42.059 0.200 0.000 1.214 67 L HN -0.285 8.018 8.230 0.122 0.000 0.476 68 R N 0.545 121.159 120.500 0.189 0.000 2.629 68 R HA 0.137 4.559 4.340 0.137 0.000 0.266 68 R C -1.929 174.493 176.300 0.203 0.000 1.051 68 R CA -0.836 55.358 56.100 0.157 0.000 0.895 68 R CB 2.660 33.009 30.300 0.083 0.000 1.246 68 R HN -0.177 8.241 8.270 0.247 0.000 0.459 69 D N 5.343 125.845 120.400 0.170 0.000 2.472 69 D HA -0.184 4.394 4.640 -0.103 0.000 0.248 69 D C -0.348 175.923 176.300 -0.048 0.000 1.174 69 D CA 1.740 55.763 54.000 0.039 0.000 0.883 69 D CB -0.284 40.539 40.800 0.039 0.000 1.149 69 D HN 0.382 8.830 8.370 0.131 0.000 0.488 70 E N 7.010 127.122 120.200 -0.147 0.000 2.698 70 E HA 0.156 4.482 4.350 -0.040 0.000 0.242 70 E C -0.746 175.822 176.600 -0.054 0.000 1.243 70 E CA -0.811 55.540 56.400 -0.081 0.000 1.483 70 E CB -0.067 29.582 29.700 -0.085 0.000 1.495 70 E HN 0.241 8.397 8.360 -0.341 0.000 0.440 71 Q N -3.394 116.391 119.800 -0.024 0.000 0.407 71 Q HA -0.366 3.999 4.340 0.013 -0.017 0.313 71 Q C -1.484 174.553 176.000 0.062 0.000 1.086 71 Q CA 1.370 57.180 55.803 0.013 0.000 0.270 71 Q CB -0.819 27.927 28.738 0.013 0.000 5.580 71 Q HN 0.681 9.225 8.270 -0.032 -0.294 0.313 72 A N 0.890 123.772 122.820 0.103 0.000 3.095 72 A HA 0.136 4.665 4.320 0.349 0.000 0.301 72 A C -1.026 176.629 177.584 0.120 0.000 1.432 72 A CA -0.537 51.622 52.037 0.204 0.000 1.140 72 A CB -1.186 17.951 19.000 0.230 0.000 1.174 72 A HN 0.178 8.371 8.150 0.073 0.000 0.546 73 A N 2.455 125.325 122.820 0.084 0.000 6.058 73 A HA -0.264 4.065 4.320 0.015 0.000 0.237 73 A C -1.316 176.279 177.584 0.017 0.000 2.308 73 A CA 0.773 52.829 52.037 0.031 0.000 0.701 73 A CB -0.848 18.162 19.000 0.017 0.000 0.931 73 A HN -0.462 7.703 8.150 0.093 0.041 0.347 74 E N 0.000 120.204 120.200 0.006 0.000 2.725 74 E HA 0.000 4.352 4.350 0.003 0.000 0.291 74 E CA 0.000 56.401 56.400 0.002 0.000 0.976 74 E CB 0.000 29.697 29.700 -0.005 0.000 0.812 74 E HN 0.000 8.362 8.360 0.003 0.000 0.440