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 2jso_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEWLVKKSCC NKQDNRHVLM LCDAGGAIKM IAEVKSDFAV KVGDLLSPLQ DATA SEQUENCE NALYCINREK LHTVKVLSAS SYSPDEWERQ CKVAGKTQ 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 4.325 4.480 -0.258 0.000 0.227 1 M C 0.000 176.184 176.300 -0.193 0.000 1.140 1 M CA 0.000 55.187 55.300 -0.189 0.000 0.988 1 M CB 0.000 32.498 32.600 -0.170 0.000 1.302 2 E N 5.099 125.086 120.200 -0.356 0.000 2.336 2 E HA 0.413 4.896 4.350 0.096 -0.076 0.267 2 E C -1.840 174.517 176.600 -0.405 0.000 0.906 2 E CA -0.563 55.730 56.400 -0.177 0.000 0.781 2 E CB 3.158 32.833 29.700 -0.042 0.000 1.261 2 E HN -0.101 7.988 8.360 -0.451 0.000 0.436 3 W N -2.408 118.927 121.300 0.057 0.000 2.975 3 W HA 0.456 5.246 4.660 0.005 -0.127 0.342 3 W C -1.640 174.879 176.519 -0.000 0.000 1.168 3 W CA -1.288 56.067 57.345 0.015 0.000 1.141 3 W CB 3.617 33.071 29.460 -0.009 0.000 1.445 3 W HN 0.925 9.300 8.180 0.325 0.000 0.560 4 L N 0.135 121.492 121.223 0.224 0.000 2.385 4 L HA 0.633 5.180 4.340 0.090 -0.153 0.273 4 L C -1.362 175.554 176.870 0.078 0.000 0.990 4 L CA -1.568 53.335 54.840 0.105 0.000 0.821 4 L CB 4.032 46.121 42.059 0.051 0.000 1.279 4 L HN 0.888 9.172 8.230 0.280 0.114 0.412 5 V N 8.167 128.108 119.914 0.045 0.000 2.381 5 V HA 0.049 4.355 4.120 0.007 -0.182 0.257 5 V C 0.051 176.140 176.094 -0.009 0.000 1.057 5 V CA 0.692 63.001 62.300 0.014 0.000 1.013 5 V CB -1.628 30.204 31.823 0.015 0.000 1.069 5 V HN 0.990 9.209 8.190 0.048 0.000 0.484 6 K N 7.800 128.174 120.400 -0.043 0.000 2.314 6 K HA -0.037 4.249 4.320 -0.057 0.000 0.198 6 K C -0.548 175.996 176.600 -0.094 0.000 1.045 6 K CA 0.796 57.034 56.287 -0.082 0.000 0.988 6 K CB 0.753 33.171 32.500 -0.135 0.000 0.783 6 K HN 0.220 8.440 8.250 -0.050 0.000 0.484 7 K N -2.266 118.088 120.400 -0.078 0.000 2.512 7 K HA 0.294 4.628 4.320 0.022 0.000 0.263 7 K C -2.170 174.490 176.600 0.100 0.000 0.966 7 K CA -0.928 55.359 56.287 -0.000 0.000 0.851 7 K CB 4.153 36.605 32.500 -0.080 0.000 1.395 7 K HN -0.730 7.481 8.250 -0.065 0.000 0.440 8 S N 0.387 116.186 115.700 0.166 0.000 2.537 8 S HA 0.678 5.406 4.470 0.183 -0.148 0.270 8 S C -1.043 173.674 174.600 0.195 0.000 1.142 8 S CA -0.547 57.752 58.200 0.165 0.000 0.870 8 S CB 2.927 66.179 63.200 0.086 0.000 1.112 8 S HN 0.209 8.624 8.310 0.176 0.000 0.466 9 C N 3.934 123.354 119.300 0.200 0.000 2.437 9 C HA 0.256 4.794 4.460 0.130 0.000 0.307 9 C C -0.012 175.099 174.990 0.202 0.000 1.093 9 C CA -1.111 58.000 59.018 0.156 0.000 1.463 9 C CB 1.151 28.946 27.740 0.091 0.000 1.926 9 C HN 0.557 8.915 8.230 0.214 0.000 0.420 10 C N 6.715 126.129 119.300 0.190 0.000 2.641 10 C HA -0.073 4.667 4.460 0.466 0.000 0.412 10 C C -0.364 174.648 174.990 0.038 0.000 1.312 10 C CA 1.484 60.637 59.018 0.225 0.000 1.838 10 C CB 0.338 28.162 27.740 0.140 0.000 2.682 10 C HN 0.709 9.023 8.230 0.141 0.000 0.627 11 N N 2.468 121.096 118.700 -0.121 0.000 2.708 11 N HA 0.193 4.867 4.740 -0.111 0.000 0.257 11 N C -0.911 174.495 175.510 -0.174 0.000 1.373 11 N CA -0.268 52.652 53.050 -0.217 0.000 0.843 11 N CB 2.210 40.491 38.487 -0.343 0.000 1.503 11 N HN -0.352 8.039 8.380 0.019 0.000 0.504 12 K N -1.582 118.748 120.400 -0.117 0.000 2.424 12 K HA 0.111 4.382 4.320 -0.082 0.000 0.198 12 K C 1.857 178.402 176.600 -0.092 0.000 1.190 12 K CA 1.396 57.631 56.287 -0.086 0.000 0.935 12 K CB 0.607 33.080 32.500 -0.045 0.000 1.087 12 K HN 0.407 8.595 8.250 -0.102 0.000 0.524 13 Q N 0.349 120.094 119.800 -0.092 0.000 2.291 13 Q HA -0.235 4.073 4.340 -0.054 0.000 0.205 13 Q C 0.602 176.563 176.000 -0.065 0.000 0.970 13 Q CA 2.699 58.461 55.803 -0.068 0.000 0.876 13 Q CB 0.368 29.068 28.738 -0.063 0.000 0.935 13 Q HN 0.100 8.311 8.270 -0.099 0.000 0.455 14 D N -4.998 115.353 120.400 -0.081 0.000 2.602 14 D HA 0.147 4.757 4.640 -0.050 0.000 0.265 14 D C -0.031 176.227 176.300 -0.069 0.000 1.454 14 D CA -0.962 53.000 54.000 -0.064 0.000 0.795 14 D CB 0.592 41.358 40.800 -0.057 0.000 1.140 14 D HN -0.650 7.852 8.370 -0.110 -0.198 0.486 15 N N -0.596 118.049 118.700 -0.092 0.000 2.908 15 N HA -0.559 4.122 4.740 -0.121 -0.014 0.227 15 N C -1.342 174.091 175.510 -0.128 0.000 0.834 15 N CA 2.356 55.350 53.050 -0.094 0.000 1.118 15 N CB 0.048 38.518 38.487 -0.029 0.000 1.008 15 N HN -0.125 8.097 8.380 -0.099 0.098 0.623 16 R N -0.589 119.846 120.500 -0.108 0.000 2.399 16 R HA -0.191 4.332 4.340 -0.001 -0.183 0.324 16 R C 0.215 176.425 176.300 -0.149 0.000 1.030 16 R CA 0.459 56.518 56.100 -0.069 0.000 0.984 16 R CB -0.423 29.851 30.300 -0.044 0.000 0.961 16 R HN -0.573 7.502 8.270 -0.088 0.143 0.433 17 H N 3.935 123.009 119.070 0.006 0.000 2.509 17 H HA 0.171 4.733 4.556 0.010 0.000 0.359 17 H C -0.381 174.956 175.328 0.016 0.000 1.253 17 H CA 1.081 57.137 56.048 0.014 0.000 1.373 17 H CB 2.032 31.809 29.762 0.025 0.000 1.555 17 H HN 0.355 8.728 8.280 0.155 0.000 0.586 18 V N -1.695 118.320 119.914 0.168 0.000 2.841 18 V HA 0.702 5.061 4.120 0.107 -0.174 0.310 18 V C -1.822 174.382 176.094 0.182 0.000 1.090 18 V CA -0.966 61.415 62.300 0.135 0.000 0.930 18 V CB 2.647 34.524 31.823 0.091 0.000 1.014 18 V HN -0.288 8.029 8.190 0.211 0.000 0.425 19 L N -0.879 120.438 121.223 0.157 0.000 2.465 19 L HA 0.677 5.241 4.340 0.209 -0.098 0.257 19 L C -1.527 175.406 176.870 0.104 0.000 0.988 19 L CA -1.408 53.516 54.840 0.140 0.000 0.827 19 L CB 3.542 45.635 42.059 0.056 0.000 1.397 19 L HN 0.745 9.046 8.230 0.118 0.000 0.410 20 M N 0.794 120.422 119.600 0.046 0.000 2.193 20 M HA 0.089 4.706 4.480 -0.021 -0.149 0.342 20 M C -0.861 175.402 176.300 -0.061 0.000 1.413 20 M CA 0.309 55.570 55.300 -0.064 0.000 1.191 20 M CB 0.635 33.078 32.600 -0.262 0.000 1.633 20 M HN 0.190 8.396 8.290 0.048 0.113 0.458 21 L N 5.058 126.234 121.223 -0.079 0.000 2.410 21 L HA 0.024 4.463 4.340 -0.014 -0.108 0.273 21 L C -0.888 176.017 176.870 0.057 0.000 1.152 21 L CA 1.116 55.912 54.840 -0.073 0.000 0.855 21 L CB 0.002 41.848 42.059 -0.354 0.000 1.129 21 L HN 0.142 8.318 8.230 -0.089 0.000 0.463 22 C N 1.314 120.738 119.300 0.207 0.000 3.154 22 C HA 0.405 5.095 4.460 0.229 -0.093 0.312 22 C C -1.183 173.996 174.990 0.315 0.000 1.349 22 C CA -2.191 56.958 59.018 0.219 0.000 1.518 22 C CB 4.435 32.199 27.740 0.040 0.000 1.934 22 C HN 0.776 9.131 8.230 0.208 0.000 0.462 23 D N 0.094 120.582 120.400 0.147 0.000 2.515 23 D HA -0.237 4.271 4.640 -0.219 0.000 0.232 23 D C 0.271 176.546 176.300 -0.040 0.000 1.157 23 D CA 1.231 55.202 54.000 -0.048 0.000 0.871 23 D CB 1.021 41.784 40.800 -0.061 0.000 1.200 23 D HN 0.370 8.710 8.370 0.125 0.105 0.466 24 A N 4.810 127.567 122.820 -0.105 0.000 3.076 24 A HA -0.198 4.108 4.320 -0.025 0.000 0.269 24 A C -0.671 176.881 177.584 -0.053 0.000 1.916 24 A CA 0.948 52.945 52.037 -0.066 0.000 1.492 24 A CB -1.956 16.988 19.000 -0.093 0.000 1.000 24 A HN 0.681 8.711 8.150 -0.199 0.000 0.615 25 G N 0.480 109.257 108.800 -0.038 0.000 3.743 25 G HA2 -0.067 3.874 3.960 -0.032 0.000 0.220 25 G HA3 -0.067 3.903 3.960 -0.042 -0.035 0.220 25 G C -0.163 174.716 174.900 -0.036 0.000 0.914 25 G CA -0.034 45.044 45.100 -0.037 0.000 0.851 25 G HN 0.032 8.252 8.290 -0.026 0.054 0.573 26 G N 0.168 108.948 108.800 -0.033 0.000 2.175 26 G HA2 -0.379 3.559 3.960 -0.036 0.000 0.244 26 G HA3 -0.379 3.550 3.960 -0.052 0.000 0.244 26 G C -0.075 174.800 174.900 -0.041 0.000 0.982 26 G CA 0.223 45.299 45.100 -0.041 0.000 0.641 26 G HN -0.031 8.157 8.290 -0.027 0.086 0.527 27 A N 0.300 123.100 122.820 -0.032 0.000 2.121 27 A HA 0.051 4.353 4.320 -0.030 0.000 0.218 27 A C -0.182 177.394 177.584 -0.013 0.000 1.154 27 A CA 1.489 53.509 52.037 -0.027 0.000 0.679 27 A CB 0.117 19.100 19.000 -0.030 0.000 0.795 27 A HN -0.107 8.301 8.150 -0.035 -0.279 0.458 28 I N -3.798 116.775 120.570 0.004 0.000 2.686 28 I HA 0.230 4.419 4.170 0.032 0.000 0.295 28 I C -1.590 174.562 176.117 0.059 0.000 1.114 28 I CA -0.731 60.594 61.300 0.042 0.000 1.038 28 I CB 3.816 41.858 38.000 0.070 0.000 1.238 28 I HN -0.602 7.559 8.210 0.003 0.051 0.420 29 K N 3.622 124.052 120.400 0.051 0.000 2.469 29 K HA 0.518 4.963 4.320 0.024 -0.110 0.254 29 K C -1.133 175.517 176.600 0.084 0.000 0.939 29 K CA -0.886 55.404 56.287 0.005 0.000 0.812 29 K CB 3.365 35.748 32.500 -0.195 0.000 1.301 29 K HN 0.128 8.416 8.250 0.064 0.000 0.433 30 M N -0.507 119.128 119.600 0.060 0.000 2.948 30 M HA 0.358 5.061 4.480 0.118 -0.152 0.278 30 M C -1.890 174.439 176.300 0.050 0.000 1.293 30 M CA -0.592 54.743 55.300 0.058 0.000 0.777 30 M CB 5.754 38.322 32.600 -0.053 0.000 1.713 30 M HN 0.717 9.012 8.290 0.008 0.000 0.444 31 I N -3.006 117.590 120.570 0.044 0.000 2.647 31 I HA 0.542 4.904 4.170 0.085 -0.141 0.295 31 I C -2.108 173.999 176.117 -0.017 0.000 1.078 31 I CA -1.497 59.850 61.300 0.079 0.000 1.048 31 I CB 4.549 42.666 38.000 0.195 0.000 1.239 31 I HN 0.584 8.802 8.210 0.013 0.000 0.421 32 A N 3.641 126.447 122.820 -0.024 0.000 2.449 32 A HA 0.751 5.172 4.320 -0.068 -0.141 0.302 32 A C -2.719 174.861 177.584 -0.006 0.000 1.048 32 A CA -1.884 50.112 52.037 -0.068 0.000 0.708 32 A CB 3.916 22.807 19.000 -0.182 0.000 1.274 32 A HN 0.915 9.081 8.150 0.027 0.000 0.410 33 E N 2.933 123.129 120.200 -0.007 0.000 2.197 33 E HA 0.743 5.252 4.350 0.035 -0.138 0.281 33 E C -1.269 175.334 176.600 0.005 0.000 0.995 33 E CA -1.601 54.806 56.400 0.012 0.000 0.808 33 E CB 2.649 32.352 29.700 0.006 0.000 1.093 33 E HN 0.497 8.731 8.360 -0.028 0.109 0.394 34 V N 0.471 120.406 119.914 0.036 0.000 3.159 34 V HA 0.941 5.204 4.120 0.027 -0.127 0.308 34 V C -2.699 173.445 176.094 0.085 0.000 1.190 34 V CA -3.263 59.065 62.300 0.046 0.000 1.037 34 V CB 4.052 35.894 31.823 0.031 0.000 1.060 34 V HN 0.897 9.124 8.190 0.062 0.000 0.437 35 K N 0.412 120.865 120.400 0.088 0.000 2.221 35 K HA 0.445 4.847 4.320 0.136 0.000 0.243 35 K C -1.456 175.229 176.600 0.141 0.000 0.968 35 K CA -1.938 54.416 56.287 0.112 0.000 0.846 35 K CB 3.266 35.806 32.500 0.067 0.000 1.141 35 K HN 0.607 8.796 8.250 0.077 0.107 0.434 36 S N 2.006 117.809 115.700 0.172 0.000 2.536 36 S HA 0.354 5.044 4.470 0.156 -0.126 0.271 36 S C -1.523 173.135 174.600 0.096 0.000 1.134 36 S CA -0.698 57.596 58.200 0.156 0.000 0.897 36 S CB 2.917 66.189 63.200 0.120 0.000 1.094 36 S HN 0.383 8.802 8.310 0.182 0.000 0.473 37 D N 2.219 122.658 120.400 0.065 0.000 2.369 37 D HA 0.214 4.744 4.640 -0.184 0.000 0.211 37 D C -0.981 174.950 176.300 -0.614 0.000 1.077 37 D CA -0.056 53.805 54.000 -0.232 0.000 0.842 37 D CB 1.100 41.737 40.800 -0.271 0.000 0.947 37 D HN 0.178 8.678 8.370 0.216 0.000 0.509 38 F N -1.956 117.978 119.950 -0.027 0.000 2.662 38 F HA 0.190 4.657 4.527 -0.100 0.000 0.312 38 F C -1.765 173.964 175.800 -0.119 0.000 1.113 38 F CA -1.744 56.195 58.000 -0.101 0.000 0.951 38 F CB 2.296 41.186 39.000 -0.184 0.000 1.344 38 F HN -0.721 7.607 8.300 0.162 0.070 0.462 39 A N 0.121 122.973 122.820 0.053 0.000 2.466 39 A HA -0.006 4.251 4.320 -0.104 0.000 0.238 39 A C -1.298 176.245 177.584 -0.068 0.000 1.074 39 A CA 0.285 52.296 52.037 -0.043 0.000 0.774 39 A CB 0.393 19.381 19.000 -0.019 0.000 1.015 39 A HN 0.086 8.276 8.150 0.067 0.000 0.498 40 V N 2.458 122.284 119.914 -0.145 0.000 2.851 40 V HA 0.656 4.899 4.120 -0.045 -0.150 0.307 40 V C -1.885 174.164 176.094 -0.076 0.000 1.129 40 V CA -1.428 60.812 62.300 -0.100 0.000 0.932 40 V CB 3.781 35.532 31.823 -0.121 0.000 1.024 40 V HN 0.077 8.137 8.190 -0.216 0.000 0.426 41 K N 4.398 124.784 120.400 -0.024 0.000 2.466 41 K HA 0.523 4.847 4.320 0.008 0.000 0.277 41 K C -1.489 175.118 176.600 0.011 0.000 1.039 41 K CA -3.403 52.885 56.287 0.002 0.000 0.904 41 K CB 1.912 34.418 32.500 0.009 0.000 1.506 41 K HN 0.573 9.199 8.250 -0.013 -0.384 0.441 42 V N 1.246 121.171 119.914 0.019 0.000 2.720 42 V HA -0.499 3.805 4.120 0.009 -0.179 0.307 42 V C 1.731 177.830 176.094 0.009 0.000 1.071 42 V CA 2.093 64.400 62.300 0.012 0.000 1.199 42 V CB -1.225 30.605 31.823 0.012 0.000 0.900 42 V HN -0.057 8.149 8.190 0.027 0.000 0.494 43 G N 7.715 116.519 108.800 0.006 0.000 2.194 43 G HA2 -0.420 3.542 3.960 0.003 0.000 0.236 43 G HA3 -0.420 3.544 3.960 0.006 0.000 0.236 43 G C -0.561 174.348 174.900 0.015 0.000 0.987 43 G CA -0.383 44.721 45.100 0.007 0.000 0.635 43 G HN 0.914 9.205 8.290 0.003 0.000 0.520 44 D N 1.879 122.291 120.400 0.020 0.000 2.424 44 D HA -0.040 4.617 4.640 0.028 0.000 0.244 44 D C -0.771 175.555 176.300 0.044 0.000 1.134 44 D CA 0.924 54.941 54.000 0.030 0.000 0.881 44 D CB 0.608 41.425 40.800 0.028 0.000 1.191 44 D HN -0.567 7.743 8.370 0.017 0.070 0.445 45 L N 2.699 123.952 121.223 0.049 0.000 2.464 45 L HA 0.299 4.846 4.340 0.082 -0.158 0.264 45 L C -1.413 175.522 176.870 0.108 0.000 1.199 45 L CA 0.376 55.261 54.840 0.074 0.000 0.818 45 L CB 1.560 43.651 42.059 0.054 0.000 1.102 45 L HN -0.286 7.870 8.230 0.039 0.097 0.473 46 L N 0.952 122.281 121.223 0.177 0.000 2.386 46 L HA 0.511 5.160 4.340 0.212 -0.182 0.271 46 L C -1.117 175.980 176.870 0.379 0.000 0.993 46 L CA -1.122 53.874 54.840 0.259 0.000 0.819 46 L CB 3.286 45.476 42.059 0.217 0.000 1.294 46 L HN 0.651 8.911 8.230 0.200 0.089 0.414 47 S N 1.781 117.702 115.700 0.369 0.000 2.547 47 S HA 0.565 5.227 4.470 0.319 0.000 0.281 47 S C -2.662 171.966 174.600 0.047 0.000 1.118 47 S CA -2.758 55.591 58.200 0.249 0.000 0.947 47 S CB 2.406 65.662 63.200 0.094 0.000 1.053 47 S HN 0.034 8.536 8.310 0.320 0.000 0.482 48 P HA 0.009 3.490 4.420 -1.747 -0.109 0.272 48 P C -1.622 175.463 177.300 -0.358 0.000 1.223 48 P CA 0.289 62.907 63.100 -0.803 0.000 0.784 48 P CB 0.657 31.992 31.700 -0.608 0.000 0.923 49 L N -0.498 120.524 121.223 -0.335 0.000 2.730 49 L HA 0.195 4.465 4.340 -0.117 0.000 0.236 49 L C 0.157 176.955 176.870 -0.121 0.000 1.061 49 L CA 0.337 55.085 54.840 -0.152 0.000 0.898 49 L CB 1.741 43.750 42.059 -0.083 0.000 1.270 49 L HN 0.423 8.360 8.230 -0.489 0.000 0.500 50 Q N -2.943 116.771 119.800 -0.143 0.000 2.878 50 Q HA 0.140 4.435 4.340 -0.075 0.000 0.341 50 Q C -1.299 174.649 176.000 -0.086 0.000 0.824 50 Q CA -1.098 54.655 55.803 -0.083 0.000 0.811 50 Q CB 0.911 29.631 28.738 -0.030 0.000 1.364 50 Q HN -0.690 7.445 8.270 -0.224 0.000 0.514 51 N N -0.724 117.968 118.700 -0.013 0.000 2.137 51 N HA -0.270 4.494 4.740 0.039 0.000 0.190 51 N C 0.926 176.502 175.510 0.110 0.000 1.017 51 N CA 2.322 55.395 53.050 0.038 0.000 0.859 51 N CB -0.137 38.376 38.487 0.043 0.000 1.002 51 N HN 0.180 8.556 8.380 -0.005 0.000 0.428 52 A N -2.634 120.249 122.820 0.106 0.000 2.070 52 A HA 0.162 4.622 4.320 0.234 0.000 0.202 52 A C -1.042 176.689 177.584 0.246 0.000 1.277 52 A CA 0.406 52.549 52.037 0.177 0.000 0.872 52 A CB 1.055 20.118 19.000 0.105 0.000 0.933 52 A HN -0.188 7.988 8.150 0.060 0.010 0.475 53 L N -1.161 120.143 121.223 0.134 0.000 2.349 53 L HA 0.425 5.092 4.340 0.205 -0.205 0.275 53 L C -1.135 175.795 176.870 0.100 0.000 1.115 53 L CA -0.087 54.839 54.840 0.144 0.000 0.820 53 L CB 0.752 42.852 42.059 0.068 0.000 1.135 53 L HN -0.407 7.857 8.230 0.056 0.000 0.445 54 Y N 0.655 120.985 120.300 0.049 0.000 2.524 54 Y HA 0.612 5.334 4.550 0.057 -0.138 0.347 54 Y C -0.070 175.858 175.900 0.046 0.000 1.005 54 Y CA -1.147 56.985 58.100 0.053 0.000 1.025 54 Y CB 4.318 42.812 38.460 0.056 0.000 1.275 54 Y HN 0.584 9.055 8.280 0.318 0.000 0.460 55 C N -0.080 119.314 119.300 0.156 0.000 2.758 55 C HA 0.218 4.864 4.460 0.044 -0.159 0.371 55 C C -0.004 175.052 174.990 0.111 0.000 1.342 55 C CA 1.350 60.420 59.018 0.086 0.000 2.257 55 C CB 0.830 28.594 27.740 0.040 0.000 2.621 55 C HN 0.600 8.907 8.230 0.127 0.000 0.730 56 I N -1.658 118.947 120.570 0.058 0.000 2.646 56 I HA 0.217 4.529 4.170 0.076 -0.096 0.299 56 I C 0.344 176.489 176.117 0.048 0.000 1.036 56 I CA -1.027 60.311 61.300 0.064 0.000 1.074 56 I CB 2.966 41.003 38.000 0.062 0.000 1.258 56 I HN -0.163 8.054 8.210 0.011 0.000 0.430 57 N N 4.558 123.288 118.700 0.050 0.000 2.124 57 N HA -0.487 4.385 4.740 0.038 -0.109 0.216 57 N C -0.538 174.986 175.510 0.023 0.000 0.473 57 N CA 3.602 56.676 53.050 0.039 0.000 4.165 57 N CB -0.232 38.287 38.487 0.054 0.000 0.769 57 N HN 0.624 9.036 8.380 0.054 0.000 0.240 58 R N -5.963 114.539 120.500 0.003 0.000 2.452 58 R HA 0.092 4.436 4.340 0.007 0.000 0.087 58 R C -2.072 174.200 176.300 -0.046 0.000 0.511 58 R CA 0.147 56.241 56.100 -0.010 0.000 0.736 58 R CB 0.790 31.084 30.300 -0.011 0.000 1.019 58 R HN 0.083 8.277 8.270 -0.006 0.072 0.551 59 E N 0.220 120.368 120.200 -0.088 0.000 2.272 59 E HA 0.357 4.634 4.350 -0.122 0.000 0.269 59 E C -0.191 176.298 176.600 -0.185 0.000 0.877 59 E CA -1.317 54.986 56.400 -0.162 0.000 0.755 59 E CB 2.602 32.147 29.700 -0.258 0.000 1.192 59 E HN -0.173 8.142 8.360 -0.074 0.000 0.422 60 K N 2.958 123.267 120.400 -0.153 0.000 2.365 60 K HA -0.118 4.157 4.320 -0.076 0.000 0.199 60 K C 0.899 177.410 176.600 -0.147 0.000 1.045 60 K CA 2.180 58.400 56.287 -0.111 0.000 0.962 60 K CB -0.394 32.062 32.500 -0.074 0.000 0.759 60 K HN 0.434 8.603 8.250 -0.134 0.000 0.469 61 L N -2.366 118.701 121.223 -0.261 0.000 2.141 61 L HA -0.114 4.155 4.340 -0.118 0.000 0.209 61 L C 0.358 176.992 176.870 -0.393 0.000 1.094 61 L CA 1.223 55.900 54.840 -0.271 0.000 0.763 61 L CB 0.003 41.852 42.059 -0.350 0.000 0.908 61 L HN -0.536 7.464 8.230 -0.313 0.043 0.437 62 H N -2.341 116.362 119.070 -0.612 0.000 2.489 62 H HA 0.058 3.086 4.556 -2.547 0.000 0.322 62 H C -1.285 173.823 175.328 -0.368 0.000 1.091 62 H CA -0.982 54.413 56.048 -1.089 0.000 1.291 62 H CB 1.390 30.669 29.762 -0.805 0.000 1.436 62 H HN -0.792 7.156 8.280 -0.512 0.025 0.480 63 T N -1.117 113.480 114.554 0.071 0.000 2.916 63 T HA 0.736 5.354 4.350 0.132 -0.188 0.305 63 T C -1.737 173.113 174.700 0.251 0.000 1.119 63 T CA -2.118 60.098 62.100 0.194 0.000 1.008 63 T CB 2.645 71.637 68.868 0.206 0.000 1.129 63 T HN 0.243 8.660 8.240 0.296 0.000 0.480 64 V N -4.686 115.341 119.914 0.188 0.000 3.019 64 V HA 0.883 5.217 4.120 0.159 -0.118 0.317 64 V C -2.216 173.977 176.094 0.164 0.000 1.094 64 V CA -3.431 58.963 62.300 0.156 0.000 1.000 64 V CB 2.907 34.787 31.823 0.096 0.000 1.060 64 V HN 0.769 9.074 8.190 0.192 0.000 0.443 65 K N 1.943 122.421 120.400 0.129 0.000 2.535 65 K HA 0.451 5.054 4.320 0.160 -0.187 0.253 65 K C -0.621 176.028 176.600 0.082 0.000 0.953 65 K CA -1.872 54.487 56.287 0.121 0.000 0.863 65 K CB 2.725 35.284 32.500 0.097 0.000 1.111 65 K HN 0.684 8.900 8.250 0.112 0.102 0.431 66 V N 7.114 127.075 119.914 0.078 0.000 2.763 66 V HA -0.274 3.828 4.120 -0.030 0.000 0.306 66 V C -0.208 175.900 176.094 0.022 0.000 1.059 66 V CA 2.073 64.377 62.300 0.007 0.000 1.138 66 V CB -0.132 31.670 31.823 -0.035 0.000 0.940 66 V HN 0.869 9.043 8.190 0.152 0.107 0.489 67 L N 6.396 127.621 121.223 0.002 0.000 2.663 67 L HA 0.200 4.550 4.340 0.016 0.000 0.218 67 L C -0.040 176.828 176.870 -0.004 0.000 1.043 67 L CA 0.868 55.712 54.840 0.007 0.000 0.876 67 L CB 1.504 43.569 42.059 0.009 0.000 1.263 67 L HN 0.850 9.071 8.230 -0.015 0.000 0.486 68 S N -3.471 112.219 115.700 -0.018 0.000 2.570 68 S HA 0.259 4.717 4.470 -0.020 0.000 0.270 68 S C -2.332 172.240 174.600 -0.046 0.000 1.149 68 S CA -0.349 57.837 58.200 -0.023 0.000 0.837 68 S CB 3.156 66.348 63.200 -0.013 0.000 1.124 68 S HN -0.551 7.746 8.310 -0.023 0.000 0.465 69 A N 1.872 124.660 122.820 -0.053 0.000 2.594 69 A HA 0.743 5.153 4.320 -0.065 -0.130 0.295 69 A C -1.681 175.874 177.584 -0.050 0.000 1.071 69 A CA -0.468 51.522 52.037 -0.078 0.000 0.685 69 A CB 3.184 22.089 19.000 -0.157 0.000 1.285 69 A HN 0.442 8.569 8.150 -0.038 0.000 0.405 70 S N -0.836 114.842 115.700 -0.037 0.000 2.596 70 S HA 0.323 4.786 4.470 -0.012 0.000 0.270 70 S C -1.246 173.358 174.600 0.006 0.000 1.155 70 S CA -1.047 57.146 58.200 -0.011 0.000 0.827 70 S CB 3.213 66.414 63.200 0.002 0.000 1.130 70 S HN 0.709 8.994 8.310 -0.043 0.000 0.467 71 S N 2.066 117.780 115.700 0.023 0.000 2.568 71 S HA -0.202 4.310 4.470 0.071 0.000 0.282 71 S C -0.753 173.892 174.600 0.076 0.000 1.338 71 S CA 1.095 59.329 58.200 0.056 0.000 1.045 71 S CB 0.409 63.639 63.200 0.050 0.000 0.873 71 S HN 0.252 8.571 8.310 0.016 0.000 0.516 72 Y N 5.262 125.561 120.300 -0.001 0.000 2.526 72 Y HA -0.154 4.404 4.550 0.013 0.000 0.330 72 Y C -1.120 174.792 175.900 0.020 0.000 1.156 72 Y CA 1.566 59.664 58.100 -0.003 0.000 1.419 72 Y CB 0.608 39.037 38.460 -0.050 0.000 1.250 72 Y HN -0.394 8.020 8.280 0.223 0.000 0.540 73 S N 6.821 122.056 115.700 -0.774 0.000 2.536 73 S HA 0.442 4.489 4.470 -0.705 0.000 0.271 73 S C -1.910 172.221 174.600 -0.782 0.000 1.134 73 S CA -3.658 54.116 58.200 -0.709 0.000 0.897 73 S CB 2.666 65.709 63.200 -0.262 0.000 1.094 73 S HN -0.286 7.595 8.310 -0.714 0.000 0.473 74 P HA -0.095 4.353 4.420 0.046 0.000 0.216 74 P C 1.027 178.362 177.300 0.057 0.000 1.153 74 P CA 2.321 65.373 63.100 -0.080 0.000 0.844 74 P CB 0.277 32.025 31.700 0.081 0.000 0.787 75 D N -2.718 117.668 120.400 -0.022 0.000 2.144 75 D HA -0.278 4.358 4.640 -0.008 0.000 0.200 75 D C 2.042 178.327 176.300 -0.025 0.000 0.978 75 D CA 3.689 57.678 54.000 -0.018 0.000 0.833 75 D CB -0.441 40.341 40.800 -0.029 0.000 0.961 75 D HN 0.206 8.539 8.370 -0.061 0.000 0.470 76 E N -0.293 119.886 120.200 -0.036 0.000 2.152 76 E HA -0.224 4.112 4.350 -0.023 0.000 0.192 76 E C 1.903 178.534 176.600 0.052 0.000 0.983 76 E CA 2.715 59.105 56.400 -0.016 0.000 0.818 76 E CB -0.485 29.191 29.700 -0.040 0.000 0.758 76 E HN 0.111 8.424 8.360 -0.078 0.000 0.467 77 W N 0.280 121.521 121.300 -0.098 0.000 2.380 77 W HA -0.318 4.352 4.660 0.016 0.000 0.317 77 W C 1.757 178.280 176.519 0.006 0.000 1.196 77 W CA 3.653 60.996 57.345 -0.005 0.000 1.307 77 W CB 0.111 29.629 29.460 0.096 0.000 1.157 77 W HN 0.091 8.268 8.180 0.136 0.085 0.483 78 E N -1.133 118.900 120.200 -0.278 0.000 2.110 78 E HA -0.492 3.358 4.350 -0.833 0.000 0.193 78 E C 2.728 179.163 176.600 -0.275 0.000 0.988 78 E CA 3.341 59.462 56.400 -0.464 0.000 0.804 78 E CB -0.474 29.054 29.700 -0.287 0.000 0.745 78 E HN -0.170 8.189 8.360 -0.002 0.000 0.458 79 R N -1.481 118.929 120.500 -0.151 0.000 2.094 79 R HA -0.422 3.858 4.340 -0.101 0.000 0.239 79 R C 2.487 178.722 176.300 -0.108 0.000 1.137 79 R CA 4.203 60.241 56.100 -0.104 0.000 0.943 79 R CB -0.168 30.095 30.300 -0.061 0.000 0.850 79 R HN 0.137 8.342 8.270 -0.107 0.000 0.433 80 Q N -0.957 118.784 119.800 -0.098 0.000 2.119 80 Q HA -0.302 4.005 4.340 -0.054 0.000 0.201 80 Q C 2.464 178.395 176.000 -0.115 0.000 0.972 80 Q CA 3.085 58.846 55.803 -0.070 0.000 0.847 80 Q CB -0.070 28.666 28.738 -0.005 0.000 0.903 80 Q HN -0.444 7.691 8.270 -0.086 0.084 0.433 81 C N -0.932 118.232 119.300 -0.227 0.000 2.413 81 C HA -0.485 3.873 4.460 -0.170 0.000 0.277 81 C C 1.824 176.708 174.990 -0.176 0.000 1.265 81 C CA 4.552 63.420 59.018 -0.249 0.000 1.752 81 C CB -0.390 27.068 27.740 -0.470 0.000 1.998 81 C HN 0.038 8.073 8.230 -0.325 0.000 0.489 82 K N -0.755 119.545 120.400 -0.167 0.000 2.026 82 K HA -0.278 3.972 4.320 -0.116 0.000 0.208 82 K C 2.330 178.876 176.600 -0.091 0.000 1.048 82 K CA 3.264 59.480 56.287 -0.119 0.000 0.929 82 K CB -0.128 32.308 32.500 -0.106 0.000 0.713 82 K HN -0.235 7.817 8.250 -0.193 0.082 0.439 83 V N 0.087 119.952 119.914 -0.082 0.000 2.490 83 V HA -0.305 3.780 4.120 -0.058 0.000 0.250 83 V C 2.517 178.571 176.094 -0.067 0.000 1.061 83 V CA 3.481 65.743 62.300 -0.063 0.000 1.064 83 V CB -0.865 30.927 31.823 -0.051 0.000 0.670 83 V HN -0.173 7.897 8.190 -0.088 0.067 0.461 84 A N -2.247 120.527 122.820 -0.077 0.000 2.131 84 A HA -0.169 4.190 4.320 -0.089 -0.092 0.220 84 A C -0.243 177.283 177.584 -0.096 0.000 1.158 84 A CA 2.008 53.992 52.037 -0.089 0.000 0.665 84 A CB 0.098 19.046 19.000 -0.087 0.000 0.795 84 A HN -0.302 7.792 8.150 -0.082 0.007 0.460 85 G N -5.947 102.804 108.800 -0.083 0.000 4.716 85 G HA2 0.166 4.081 3.960 -0.076 0.000 0.282 85 G HA3 0.166 4.083 3.960 -0.073 0.000 0.282 85 G C -0.567 174.295 174.900 -0.062 0.000 1.173 85 G CA -0.725 44.331 45.100 -0.074 0.000 0.913 85 G HN -0.590 7.473 8.290 -0.082 0.177 0.566 86 K N -2.003 118.362 120.400 -0.058 0.000 3.069 86 K HA -0.440 3.852 4.320 -0.046 0.000 0.267 86 K C -0.827 175.746 176.600 -0.046 0.000 1.082 86 K CA 0.901 57.160 56.287 -0.048 0.000 0.782 86 K CB -2.113 30.362 32.500 -0.042 0.000 1.230 86 K HN -0.483 7.730 8.250 -0.062 0.000 0.488 87 T N -3.838 110.684 114.554 -0.053 0.000 3.102 87 T HA -0.420 3.969 4.350 -0.062 -0.076 0.447 87 T C -0.914 173.756 174.700 -0.049 0.000 0.772 87 T CA 1.749 63.817 62.100 -0.053 0.000 2.328 87 T CB -1.079 67.761 68.868 -0.046 0.000 1.672 87 T HN 0.109 8.192 8.240 -0.060 0.120 0.625 88 Q N 0.000 119.767 119.800 -0.055 0.000 2.315 88 Q HA 0.000 4.315 4.340 -0.042 0.000 0.214 88 Q CA 0.000 55.774 55.803 -0.049 0.000 1.022 88 Q CB 0.000 28.711 28.738 -0.045 0.000 1.108 88 Q HN 0.000 8.231 8.270 -0.064 0.000 0.481