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 1mwy_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 4.482 4.470 0.020 0.000 0.000 2 S C 0.000 174.602 174.600 0.004 0.000 0.000 2 S CA 0.000 58.207 58.200 0.011 0.000 0.000 2 S CB 0.000 63.208 63.200 0.014 0.000 0.000 3 G N 4.471 113.264 108.800 -0.013 0.000 2.138 3 G HA2 -0.189 3.874 3.960 -0.024 0.000 0.263 3 G HA3 -0.189 3.746 3.960 -0.041 0.000 0.263 3 G C -0.932 173.912 174.900 -0.093 0.000 1.103 3 G CA 0.711 45.788 45.100 -0.039 0.000 1.014 3 G HN -0.288 8.082 8.290 -0.008 -0.085 0.418 4 T N 6.359 120.809 114.554 -0.173 0.000 2.863 4 T HA 0.267 4.465 4.350 -0.253 0.000 0.285 4 T C -1.244 173.019 174.700 -0.729 0.000 1.009 4 T CA -0.517 61.362 62.100 -0.369 0.000 0.989 4 T CB 3.401 72.088 68.868 -0.301 0.000 1.004 4 T HN 0.190 8.241 8.240 -0.129 0.111 0.455 5 R N 5.794 125.922 120.500 -0.619 0.000 2.198 5 R HA 0.294 4.571 4.340 -0.437 -0.198 0.339 5 R C -1.462 174.502 176.300 -0.560 0.000 1.020 5 R CA -0.390 55.412 56.100 -0.498 0.000 0.864 5 R CB 0.904 31.068 30.300 -0.226 0.000 1.105 5 R HN 0.451 8.470 8.270 -0.418 0.000 0.463 6 Y N 6.521 126.850 120.300 0.048 0.000 2.334 6 Y HA 0.161 4.791 4.550 0.133 0.000 0.328 6 Y C -0.980 175.017 175.900 0.163 0.000 1.130 6 Y CA -1.654 56.537 58.100 0.152 0.000 1.163 6 Y CB 1.644 40.298 38.460 0.324 0.000 1.207 6 Y HN 1.015 8.984 8.280 -0.518 0.000 0.471 7 S N -0.224 115.743 115.700 0.446 0.000 2.566 7 S HA 0.751 5.599 4.470 0.336 -0.176 0.298 7 S C -1.473 173.493 174.600 0.611 0.000 1.083 7 S CA -0.902 57.548 58.200 0.417 0.000 0.978 7 S CB 3.192 66.506 63.200 0.190 0.000 1.073 7 S HN -0.038 8.509 8.310 0.396 0.000 0.491 8 W N -1.495 119.833 121.300 0.046 0.000 3.083 8 W HA 0.432 5.314 4.660 0.039 -0.199 0.333 8 W C -1.370 175.165 176.519 0.028 0.000 1.217 8 W CA -1.318 56.049 57.345 0.038 0.000 1.170 8 W CB 4.809 34.292 29.460 0.038 0.000 1.437 8 W HN 1.021 9.396 8.180 0.493 0.100 0.557 9 K N 0.658 121.209 120.400 0.252 0.000 2.307 9 K HA 0.387 4.780 4.320 0.121 0.000 0.263 9 K C -1.211 175.463 176.600 0.124 0.000 0.973 9 K CA -0.411 55.962 56.287 0.144 0.000 0.846 9 K CB 1.519 34.082 32.500 0.105 0.000 1.100 9 K HN 0.390 8.803 8.250 0.271 0.000 0.438 10 V N 3.523 123.489 119.914 0.087 0.000 2.975 10 V HA 0.387 4.680 4.120 0.090 -0.119 0.318 10 V C -0.242 175.893 176.094 0.067 0.000 1.077 10 V CA -2.390 59.952 62.300 0.071 0.000 1.000 10 V CB 1.881 33.716 31.823 0.021 0.000 1.066 10 V HN 0.102 8.336 8.190 0.073 0.000 0.452 11 S N 1.074 116.825 115.700 0.085 0.000 2.707 11 S HA 0.275 4.943 4.470 0.062 -0.160 0.312 11 S C -0.815 173.854 174.600 0.116 0.000 1.116 11 S CA -1.044 57.205 58.200 0.080 0.000 1.078 11 S CB 1.178 64.421 63.200 0.071 0.000 0.997 11 S HN -0.129 8.247 8.310 0.111 0.000 0.477 12 G N 3.927 112.782 108.800 0.091 0.000 2.901 12 G HA2 -0.169 3.852 3.960 0.101 0.000 0.194 12 G HA3 -0.169 3.936 3.960 0.242 0.000 0.194 12 G C -1.030 173.894 174.900 0.040 0.000 1.020 12 G CA 0.457 45.631 45.100 0.123 0.000 0.787 12 G HN 1.094 9.940 8.290 0.058 -0.521 0.477 13 M N 4.464 124.032 119.600 -0.053 0.000 3.237 13 M HA 0.026 4.400 4.480 -0.176 0.000 0.266 13 M C -2.236 174.136 176.300 0.121 0.000 1.456 13 M CA 0.134 55.380 55.300 -0.090 0.000 1.593 13 M CB -1.509 30.958 32.600 -0.222 0.000 1.129 13 M HN -0.256 8.010 8.290 -0.040 0.000 0.547 14 D N 5.128 125.548 120.400 0.033 0.000 2.735 14 D HA 0.330 4.773 4.640 -0.328 0.000 0.291 14 D C -1.664 174.439 176.300 -0.328 0.000 1.205 14 D CA 0.241 54.126 54.000 -0.191 0.000 0.777 14 D CB 1.247 41.951 40.800 -0.160 0.000 1.234 14 D HN -0.121 8.202 8.370 0.007 0.051 0.520 15 C N 0.296 119.439 119.300 -0.262 0.000 3.241 15 C HA 0.240 4.506 4.460 -0.322 0.000 0.348 15 C C -1.467 173.567 174.990 0.073 0.000 1.180 15 C CA -1.021 57.890 59.018 -0.178 0.000 1.273 15 C CB 3.787 31.504 27.740 -0.038 0.000 1.620 15 C HN -0.330 7.947 8.230 0.078 0.000 0.510 16 A N 4.788 127.640 122.820 0.054 0.000 3.051 16 A HA 0.102 4.674 4.320 0.420 0.000 0.257 16 A C -1.450 176.218 177.584 0.139 0.000 1.785 16 A CA 0.945 53.094 52.037 0.187 0.000 1.420 16 A CB -1.696 17.364 19.000 0.101 0.000 1.063 16 A HN 0.750 8.871 8.150 -0.048 0.000 0.630 17 A N 0.962 123.876 122.820 0.157 0.000 1.475 17 A HA 0.078 4.446 4.320 0.081 0.000 0.201 17 A C 0.201 177.847 177.584 0.102 0.000 1.981 17 A CA 1.681 53.780 52.037 0.103 0.000 1.612 17 A CB -0.079 18.971 19.000 0.084 0.000 1.532 17 A HN 0.718 8.935 8.150 0.238 0.076 0.294 18 C N 0.969 120.340 119.300 0.120 0.000 2.435 18 C HA -0.024 4.524 4.460 0.148 0.000 0.279 18 C C 1.553 176.502 174.990 -0.068 0.000 1.321 18 C CA 2.045 61.097 59.018 0.057 0.000 1.752 18 C CB 0.686 28.429 27.740 0.005 0.000 1.959 18 C HN -0.329 7.989 8.230 0.147 0.000 0.500 19 A N 1.741 124.555 122.820 -0.009 0.000 1.883 19 A HA -0.410 3.727 4.320 -0.305 0.000 0.217 19 A C 1.476 178.964 177.584 -0.160 0.000 1.186 19 A CA 3.595 55.494 52.037 -0.231 0.000 0.624 19 A CB -0.980 17.665 19.000 -0.591 0.000 0.822 19 A HN -0.237 8.019 8.150 0.188 0.007 0.444 20 R N -2.049 118.412 120.500 -0.065 0.000 2.070 20 R HA -0.373 3.927 4.340 -0.067 0.000 0.233 20 R C 2.710 179.003 176.300 -0.011 0.000 1.137 20 R CA 3.410 59.487 56.100 -0.039 0.000 0.945 20 R CB -0.378 29.920 30.300 -0.004 0.000 0.845 20 R HN -0.521 7.658 8.270 -0.012 0.084 0.430 21 K N 0.054 120.475 120.400 0.035 0.000 2.113 21 K HA -0.357 4.005 4.320 0.071 0.000 0.208 21 K C 2.684 179.338 176.600 0.089 0.000 1.047 21 K CA 3.296 59.637 56.287 0.090 0.000 0.928 21 K CB -0.305 32.303 32.500 0.179 0.000 0.716 21 K HN -0.114 8.163 8.250 0.046 0.000 0.446 22 V N -0.183 119.738 119.914 0.013 0.000 2.220 22 V HA -0.663 3.485 4.120 0.046 0.000 0.246 22 V C 1.428 177.497 176.094 -0.042 0.000 1.049 22 V CA 4.727 67.002 62.300 -0.040 0.000 1.003 22 V CB 0.017 31.727 31.823 -0.189 0.000 0.634 22 V HN 0.274 8.321 8.190 -0.052 0.111 0.444 23 E N -1.658 118.496 120.200 -0.076 0.000 2.077 23 E HA -0.490 3.813 4.350 -0.078 0.000 0.193 23 E C 2.463 179.047 176.600 -0.026 0.000 0.989 23 E CA 3.000 59.359 56.400 -0.068 0.000 0.800 23 E CB -0.628 29.019 29.700 -0.088 0.000 0.746 23 E HN -0.081 8.155 8.360 -0.097 0.066 0.452 24 N N 0.383 119.077 118.700 -0.010 0.000 2.223 24 N HA -0.307 4.435 4.740 0.003 0.000 0.185 24 N C 2.192 177.716 175.510 0.023 0.000 1.016 24 N CA 3.183 56.237 53.050 0.008 0.000 0.863 24 N CB -0.210 38.285 38.487 0.014 0.000 0.983 24 N HN 0.429 8.688 8.380 -0.016 0.111 0.429 25 A N -1.359 121.483 122.820 0.037 0.000 2.076 25 A HA -0.215 4.134 4.320 0.048 0.000 0.220 25 A C 1.301 178.915 177.584 0.050 0.000 1.160 25 A CA 2.767 54.835 52.037 0.051 0.000 0.653 25 A CB -0.488 18.558 19.000 0.077 0.000 0.801 25 A HN 0.137 8.113 8.150 0.038 0.196 0.455 26 V N -3.017 116.919 119.914 0.037 0.000 2.672 26 V HA -0.215 3.954 4.120 0.081 0.000 0.242 26 V C 1.921 178.037 176.094 0.038 0.000 1.059 26 V CA 2.361 64.691 62.300 0.050 0.000 1.081 26 V CB -0.347 31.492 31.823 0.027 0.000 0.752 26 V HN -0.178 7.847 8.190 0.018 0.176 0.472 27 R N -0.144 120.367 120.500 0.019 0.000 2.152 27 R HA -0.360 3.989 4.340 0.014 0.000 0.232 27 R C 1.648 177.960 176.300 0.020 0.000 1.117 27 R CA 3.258 59.366 56.100 0.014 0.000 0.981 27 R CB -0.417 29.885 30.300 0.003 0.000 0.870 27 R HN 0.360 8.523 8.270 0.010 0.113 0.451 28 Q N -1.985 117.829 119.800 0.023 0.000 2.439 28 Q HA -0.238 4.114 4.340 0.019 0.000 0.211 28 Q C 0.678 176.694 176.000 0.027 0.000 0.978 28 Q CA 1.766 57.583 55.803 0.023 0.000 0.897 28 Q CB -0.321 28.431 28.738 0.024 0.000 0.956 28 Q HN -0.525 7.735 8.270 0.025 0.026 0.483 29 L N -1.141 120.103 121.223 0.035 0.000 2.296 29 L HA -0.188 4.172 4.340 0.034 0.000 0.219 29 L C 1.066 177.955 176.870 0.031 0.000 1.196 29 L CA 0.925 55.788 54.840 0.038 0.000 2.661 29 L CB -0.088 42.003 42.059 0.054 0.000 2.461 29 L HN -0.075 8.001 8.230 0.038 0.177 1.064 30 A N -4.826 118.015 122.820 0.035 0.000 1.475 30 A HA -0.008 4.326 4.320 0.024 0.000 0.201 30 A C 0.751 178.355 177.584 0.034 0.000 1.981 30 A CA 0.237 52.291 52.037 0.029 0.000 1.612 30 A CB -0.318 18.697 19.000 0.024 0.000 1.532 30 A HN 0.216 8.392 8.150 0.044 0.000 0.294 31 G N -1.594 107.233 108.800 0.045 0.000 2.484 31 G HA2 -0.057 3.929 3.960 0.045 0.000 0.218 31 G HA3 -0.057 4.113 3.960 0.063 -0.173 0.218 31 G C -0.399 174.541 174.900 0.066 0.000 1.130 31 G CA -0.132 45.000 45.100 0.055 0.000 0.784 31 G HN -0.191 8.126 8.290 0.045 0.000 0.543 32 V N -0.780 119.176 119.914 0.069 0.000 2.599 32 V HA -0.375 3.796 4.120 0.087 0.000 0.300 32 V C -0.864 175.251 176.094 0.035 0.000 1.034 32 V CA 1.409 63.748 62.300 0.065 0.000 1.115 32 V CB -0.737 31.123 31.823 0.062 0.000 0.934 32 V HN -0.383 7.806 8.190 0.064 0.039 0.485 33 N N 4.495 123.208 118.700 0.022 0.000 2.301 33 N HA 0.138 4.881 4.740 0.005 0.000 0.247 33 N C -0.710 174.794 175.510 -0.010 0.000 1.347 33 N CA -0.295 52.758 53.050 0.005 0.000 0.844 33 N CB 2.059 40.549 38.487 0.006 0.000 1.332 33 N HN 0.792 9.186 8.380 0.023 0.000 0.494 34 Q N -2.326 117.464 119.800 -0.017 0.000 2.646 34 Q HA 0.154 4.474 4.340 -0.033 0.000 0.260 34 Q C -2.806 173.167 176.000 -0.045 0.000 0.975 34 Q CA 0.284 56.067 55.803 -0.034 0.000 0.936 34 Q CB 4.440 33.154 28.738 -0.040 0.000 1.591 34 Q HN -0.469 7.796 8.270 -0.008 0.000 0.412 35 V N -1.990 117.888 119.914 -0.059 0.000 2.808 35 V HA 0.458 4.636 4.120 -0.094 -0.115 0.308 35 V C -1.351 174.686 176.094 -0.095 0.000 1.099 35 V CA -1.347 60.904 62.300 -0.083 0.000 0.920 35 V CB 3.232 35.008 31.823 -0.078 0.000 1.014 35 V HN 0.230 8.387 8.190 -0.056 0.000 0.425 36 Q N 6.270 126.003 119.800 -0.112 0.000 2.771 36 Q HA 0.362 4.640 4.340 -0.104 0.000 0.247 36 Q C -1.256 174.666 176.000 -0.131 0.000 0.986 36 Q CA -0.867 54.872 55.803 -0.107 0.000 0.713 36 Q CB 2.084 30.772 28.738 -0.084 0.000 1.241 36 Q HN 0.676 8.748 8.270 -0.128 0.121 0.488 37 V N 1.620 121.433 119.914 -0.168 0.000 2.334 37 V HA 0.241 4.250 4.120 -0.186 0.000 0.267 37 V C -1.661 174.286 176.094 -0.245 0.000 1.040 37 V CA -1.020 61.148 62.300 -0.220 0.000 0.866 37 V CB 0.350 32.005 31.823 -0.279 0.000 1.019 37 V HN 0.013 8.103 8.190 -0.166 0.000 0.468 38 L N 9.392 130.518 121.223 -0.162 0.000 2.298 38 L HA 0.478 4.749 4.340 -0.115 0.000 0.284 38 L C -1.891 174.981 176.870 0.003 0.000 1.013 38 L CA -1.427 53.359 54.840 -0.091 0.000 0.824 38 L CB 2.283 44.323 42.059 -0.032 0.000 1.221 38 L HN -0.203 7.957 8.230 -0.117 0.000 0.418 39 F N 4.786 124.710 119.950 -0.043 0.000 2.532 39 F HA -0.251 4.244 4.527 -0.053 0.000 0.323 39 F C 1.596 177.378 175.800 -0.029 0.000 1.234 39 F CA 1.412 59.387 58.000 -0.042 0.000 1.323 39 F CB -0.374 38.603 39.000 -0.039 0.000 1.183 39 F HN 0.233 8.561 8.300 0.045 0.000 0.589 40 A N -0.211 122.710 122.820 0.169 0.000 1.691 40 A HA -0.460 3.927 4.320 0.025 -0.052 0.227 40 A C 0.513 178.132 177.584 0.058 0.000 0.423 40 A CA 2.512 54.588 52.037 0.065 0.000 1.102 40 A CB -1.943 17.084 19.000 0.045 0.000 1.455 40 A HN 1.070 9.754 8.150 0.152 -0.443 0.714 41 T N 0.415 115.008 114.554 0.065 0.000 2.951 41 T HA -0.208 4.166 4.350 0.039 0.000 0.268 41 T C 0.535 175.265 174.700 0.050 0.000 1.073 41 T CA 1.296 63.424 62.100 0.048 0.000 1.134 41 T CB 0.468 69.359 68.868 0.039 0.000 0.884 41 T HN -0.176 8.026 8.240 0.083 0.088 0.479 42 E N -2.294 117.946 120.200 0.066 0.000 2.476 42 E HA -0.429 3.963 4.350 0.069 0.000 0.251 42 E C -2.520 174.102 176.600 0.037 0.000 1.130 42 E CA 1.030 57.463 56.400 0.056 0.000 0.736 42 E CB -1.228 28.503 29.700 0.052 0.000 1.298 42 E HN -0.360 7.922 8.360 0.093 0.134 0.400 43 K N -3.202 117.215 120.400 0.027 0.000 2.323 43 K HA 0.643 5.126 4.320 0.063 -0.125 0.259 43 K C -1.955 174.647 176.600 0.004 0.000 0.947 43 K CA -1.931 54.378 56.287 0.037 0.000 0.819 43 K CB 2.277 34.803 32.500 0.042 0.000 1.109 43 K HN -0.747 7.516 8.250 0.021 0.000 0.429 44 L N 5.052 126.290 121.223 0.025 0.000 2.307 44 L HA 0.443 4.723 4.340 -0.101 0.000 0.282 44 L C -1.876 174.980 176.870 -0.024 0.000 1.051 44 L CA -0.906 53.903 54.840 -0.050 0.000 0.804 44 L CB 2.673 44.668 42.059 -0.107 0.000 1.197 44 L HN 0.500 8.684 8.230 0.100 0.106 0.431 45 V N 4.560 124.405 119.914 -0.114 0.000 2.876 45 V HA 0.742 4.968 4.120 -0.103 -0.168 0.312 45 V C -1.391 174.569 176.094 -0.224 0.000 1.085 45 V CA -1.496 60.726 62.300 -0.131 0.000 0.945 45 V CB 4.316 36.099 31.823 -0.067 0.000 1.017 45 V HN 0.650 8.653 8.190 -0.139 0.103 0.428 46 V N 6.150 125.917 119.914 -0.246 0.000 2.569 46 V HA 0.288 4.448 4.120 -0.123 -0.113 0.301 46 V C -2.269 173.784 176.094 -0.068 0.000 1.044 46 V CA -0.706 61.502 62.300 -0.154 0.000 0.874 46 V CB 3.763 35.470 31.823 -0.192 0.000 1.002 46 V HN 1.162 9.121 8.190 -0.207 0.106 0.424 47 D N 8.898 129.256 120.400 -0.070 0.000 2.373 47 D HA 0.465 5.170 4.640 -0.204 -0.188 0.227 47 D C -1.710 174.580 176.300 -0.016 0.000 1.091 47 D CA -0.226 53.715 54.000 -0.100 0.000 0.840 47 D CB 1.905 42.648 40.800 -0.095 0.000 1.060 47 D HN 0.668 8.888 8.370 -0.058 0.115 0.502 48 A N 4.030 126.864 122.820 0.023 0.000 2.486 48 A HA 0.491 4.973 4.320 0.083 -0.113 0.300 48 A C -2.078 175.586 177.584 0.132 0.000 1.048 48 A CA -1.316 50.802 52.037 0.136 0.000 0.696 48 A CB 4.149 23.317 19.000 0.280 0.000 1.278 48 A HN 0.816 8.899 8.150 -0.111 0.000 0.405 49 D N 5.034 125.489 120.400 0.093 0.000 2.994 49 D HA 0.043 4.882 4.640 0.063 -0.161 0.240 49 D C -1.049 175.315 176.300 0.106 0.000 1.195 49 D CA -0.219 53.827 54.000 0.076 0.000 0.957 49 D CB -1.227 39.597 40.800 0.041 0.000 1.105 49 D HN -0.209 8.205 8.370 0.075 0.000 0.477 50 N N -3.742 115.067 118.700 0.181 0.000 5.138 50 N HA -0.078 4.742 4.740 0.133 0.000 0.189 50 N C -2.575 173.045 175.510 0.182 0.000 1.111 50 N CA -0.344 52.797 53.050 0.151 0.000 0.891 50 N CB 0.976 39.510 38.487 0.079 0.000 1.562 50 N HN -0.339 8.114 8.380 0.275 0.091 0.570 51 D N -0.960 119.460 120.400 0.034 0.000 2.383 51 D HA 0.059 4.262 4.640 -0.728 0.000 0.252 51 D C -0.731 175.453 176.300 -0.194 0.000 1.166 51 D CA 0.790 54.629 54.000 -0.268 0.000 0.879 51 D CB 0.484 41.140 40.800 -0.240 0.000 1.164 51 D HN 0.198 8.593 8.370 0.042 0.000 0.462 52 I N -0.449 119.971 120.570 -0.250 0.000 3.597 52 I HA 0.334 4.447 4.170 -0.095 0.000 0.323 52 I C 0.108 176.153 176.117 -0.119 0.000 1.535 52 I CA -1.417 59.821 61.300 -0.104 0.000 1.028 52 I CB 0.073 38.080 38.000 0.010 0.000 1.354 52 I HN -0.142 7.770 8.210 -0.497 0.000 0.544 53 R N 2.606 122.924 120.500 -0.304 0.000 2.081 53 R HA -0.373 3.755 4.340 -0.355 0.000 0.235 53 R C 1.665 177.808 176.300 -0.263 0.000 1.131 53 R CA 4.785 60.636 56.100 -0.416 0.000 0.960 53 R CB -0.442 29.463 30.300 -0.659 0.000 0.856 53 R HN 0.581 9.039 8.270 -0.428 -0.444 0.436 54 A N -2.166 120.541 122.820 -0.188 0.000 1.978 54 A HA -0.202 4.060 4.320 -0.097 0.000 0.220 54 A C 1.995 179.558 177.584 -0.035 0.000 1.170 54 A CA 2.796 54.773 52.037 -0.100 0.000 0.636 54 A CB -0.766 18.181 19.000 -0.088 0.000 0.810 54 A HN 0.373 8.398 8.150 -0.208 0.000 0.448 55 Q N -1.088 118.700 119.800 -0.021 0.000 2.049 55 Q HA -0.193 4.154 4.340 0.012 0.000 0.198 55 Q C 2.408 178.449 176.000 0.069 0.000 0.971 55 Q CA 3.073 58.888 55.803 0.020 0.000 0.833 55 Q CB 0.037 28.787 28.738 0.019 0.000 0.896 55 Q HN -0.346 7.709 8.270 -0.048 0.185 0.434 56 V N 0.844 120.838 119.914 0.133 0.000 2.307 56 V HA -0.452 3.775 4.120 0.178 0.000 0.245 56 V C 1.979 178.185 176.094 0.187 0.000 1.045 56 V CA 4.512 66.953 62.300 0.236 0.000 1.024 56 V CB -0.473 31.695 31.823 0.575 0.000 0.651 56 V HN 0.277 8.457 8.190 0.112 0.077 0.449 57 E N 0.937 121.251 120.200 0.189 0.000 2.048 57 E HA -0.580 3.839 4.350 0.114 0.000 0.202 57 E C 2.094 178.732 176.600 0.064 0.000 1.021 57 E CA 3.808 60.277 56.400 0.116 0.000 0.825 57 E CB -0.258 29.486 29.700 0.073 0.000 0.756 57 E HN 0.563 8.928 8.360 0.186 0.106 0.454 58 S N -0.017 115.708 115.700 0.041 0.000 2.380 58 S HA -0.382 4.098 4.470 0.016 0.000 0.229 58 S C 2.011 176.628 174.600 0.029 0.000 1.043 58 S CA 3.494 61.708 58.200 0.024 0.000 1.038 58 S CB -0.395 62.813 63.200 0.014 0.000 0.872 58 S HN 0.073 8.290 8.310 0.033 0.113 0.456 59 A N 1.758 124.606 122.820 0.046 0.000 1.883 59 A HA -0.305 4.035 4.320 0.034 0.000 0.217 59 A C 2.275 179.891 177.584 0.054 0.000 1.186 59 A CA 3.160 55.226 52.037 0.049 0.000 0.624 59 A CB -0.616 18.423 19.000 0.065 0.000 0.822 59 A HN -0.016 8.093 8.150 0.058 0.075 0.444 60 L N -2.037 119.231 121.223 0.076 0.000 2.109 60 L HA -0.475 3.976 4.340 0.184 0.000 0.207 60 L C 2.560 179.465 176.870 0.059 0.000 1.086 60 L CA 3.066 57.979 54.840 0.122 0.000 0.760 60 L CB -0.376 41.749 42.059 0.110 0.000 0.910 60 L HN 0.245 8.437 8.230 0.077 0.085 0.437 61 Q N 0.167 119.985 119.800 0.029 0.000 2.014 61 Q HA -0.371 4.070 4.340 -0.019 -0.112 0.207 61 Q C 3.048 179.015 176.000 -0.055 0.000 0.993 61 Q CA 3.736 59.532 55.803 -0.011 0.000 0.850 61 Q CB 0.020 28.760 28.738 0.002 0.000 0.916 61 Q HN 0.601 8.787 8.270 0.044 0.110 0.417 62 K N -1.407 118.972 120.400 -0.036 0.000 2.097 62 K HA -0.268 4.019 4.320 -0.055 0.000 0.206 62 K C 1.633 178.176 176.600 -0.094 0.000 1.049 62 K CA 2.438 58.694 56.287 -0.051 0.000 0.933 62 K CB -0.409 32.077 32.500 -0.024 0.000 0.717 62 K HN 0.028 8.272 8.250 -0.010 0.000 0.442 63 A N -2.572 120.188 122.820 -0.101 0.000 2.070 63 A HA -0.114 4.142 4.320 -0.107 0.000 0.220 63 A C -0.106 177.155 177.584 -0.540 0.000 1.159 63 A CA 0.597 52.529 52.037 -0.174 0.000 0.656 63 A CB 0.048 19.063 19.000 0.025 0.000 0.800 63 A HN 0.008 7.947 8.150 -0.043 0.185 0.453 64 G N -4.643 103.834 108.800 -0.537 0.000 2.215 64 G HA2 -0.229 3.608 3.960 -0.305 0.000 0.198 64 G HA3 -0.229 3.414 3.960 -0.528 0.000 0.198 64 G C -0.904 173.518 174.900 -0.797 0.000 1.047 64 G CA -0.339 44.423 45.100 -0.563 0.000 0.747 64 G HN -0.475 7.459 8.290 -0.312 0.169 0.495 65 Y N -1.015 119.291 120.300 0.008 0.000 2.338 65 Y HA 0.240 4.799 4.550 0.015 0.000 0.333 65 Y C -0.636 175.270 175.900 0.011 0.000 0.968 65 Y CA -2.295 55.812 58.100 0.010 0.000 1.123 65 Y CB 1.720 40.184 38.460 0.007 0.000 1.165 65 Y HN -0.173 7.821 8.280 -0.306 0.102 0.452 66 S N 4.932 120.708 115.700 0.126 0.000 2.422 66 S HA 0.120 4.629 4.470 0.064 0.000 0.283 66 S C -0.765 173.898 174.600 0.105 0.000 1.163 66 S CA 0.172 58.423 58.200 0.086 0.000 1.054 66 S CB 0.118 63.353 63.200 0.060 0.000 0.967 66 S HN 0.607 8.997 8.310 0.133 0.000 0.499 67 L N 2.395 123.678 121.223 0.099 0.000 2.341 67 L HA 0.975 5.510 4.340 0.107 -0.130 0.267 67 L C -0.496 176.436 176.870 0.103 0.000 1.022 67 L CA -2.200 52.706 54.840 0.110 0.000 0.844 67 L CB 2.444 44.573 42.059 0.116 0.000 1.436 67 L HN -0.068 8.215 8.230 0.087 0.000 0.483 68 R N -2.039 118.536 120.500 0.125 0.000 2.532 68 R HA 0.280 4.659 4.340 0.065 0.000 0.297 68 R C -1.945 174.423 176.300 0.114 0.000 0.984 68 R CA -1.711 54.444 56.100 0.091 0.000 0.884 68 R CB 3.523 33.862 30.300 0.064 0.000 1.182 68 R HN 0.225 8.592 8.270 0.162 0.000 0.442 69 D N 3.314 123.727 120.400 0.022 0.000 2.412 69 D HA -0.187 4.253 4.640 -0.333 0.000 0.257 69 D C -0.512 175.712 176.300 -0.127 0.000 1.217 69 D CA 1.138 55.031 54.000 -0.177 0.000 0.897 69 D CB 0.214 40.870 40.800 -0.240 0.000 1.132 69 D HN 0.177 8.549 8.370 0.003 0.000 0.493 70 E N 6.221 126.355 120.200 -0.111 0.000 2.280 70 E HA 0.159 4.507 4.350 -0.005 0.000 0.261 70 E C -0.260 176.329 176.600 -0.017 0.000 1.088 70 E CA -0.916 55.478 56.400 -0.010 0.000 0.915 70 E CB 1.899 31.646 29.700 0.080 0.000 1.141 70 E HN 0.057 8.281 8.360 -0.226 0.000 0.433 71 Q N -1.631 118.182 119.800 0.022 0.000 2.584 71 Q HA -0.115 4.243 4.340 0.030 0.000 0.235 71 Q C 0.910 176.968 176.000 0.097 0.000 1.079 71 Q CA 0.186 56.015 55.803 0.043 0.000 0.977 71 Q CB 0.201 28.959 28.738 0.033 0.000 1.293 71 Q HN 0.131 8.417 8.270 0.026 0.000 0.553 72 A N 0.264 123.155 122.820 0.119 0.000 3.074 72 A HA -0.012 4.535 4.320 0.206 -0.103 0.251 72 A C -1.267 176.339 177.584 0.038 0.000 1.695 72 A CA -0.794 51.324 52.037 0.134 0.000 1.343 72 A CB -1.816 17.285 19.000 0.170 0.000 1.078 72 A HN -0.130 8.075 8.150 0.092 0.000 0.644 73 A N -1.043 121.802 122.820 0.041 0.000 2.648 73 A HA -0.286 4.052 4.320 0.029 0.000 0.297 73 A C -1.083 176.513 177.584 0.019 0.000 1.467 73 A CA 0.753 52.802 52.037 0.020 0.000 0.731 73 A CB -1.697 17.299 19.000 -0.007 0.000 1.085 73 A HN 0.098 8.193 8.150 0.072 0.098 0.437 74 E N 0.000 120.217 120.200 0.028 0.000 2.725 74 E HA 0.000 4.365 4.350 0.025 0.000 0.291 74 E CA 0.000 56.414 56.400 0.023 0.000 0.976 74 E CB 0.000 29.710 29.700 0.016 0.000 0.812 74 E HN 0.000 8.383 8.360 0.038 0.000 0.440