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 2di0_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGMCG VELDSLISQV KDLLPDLGEG FILACLEYYH YDPEQVINNI DATA SEQUENCE LEERLAPTLS QLDRNLDREM N 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 G HA2 0.000 nan 3.960 nan 0.000 0.000 1 G HA3 0.000 3.959 3.960 -0.001 0.000 0.000 1 G C 0.000 174.900 174.900 -0.000 0.000 0.000 1 G CA 0.000 45.100 45.100 -0.000 0.000 0.000 2 S N 2.044 117.745 115.700 0.001 0.000 2.317 2 S HA 0.039 4.510 4.470 0.001 0.000 0.208 2 S C -0.428 174.174 174.600 0.003 0.000 0.849 2 S CA 0.080 58.281 58.200 0.001 0.000 1.042 2 S CB 0.606 63.806 63.200 0.001 0.000 1.316 2 S HN 0.020 8.330 8.310 0.001 0.000 0.386 3 S N 3.687 119.390 115.700 0.004 0.000 2.548 3 S HA 0.156 4.628 4.470 0.003 0.000 0.277 3 S C 0.181 174.784 174.600 0.006 0.000 1.315 3 S CA -0.438 57.765 58.200 0.004 0.000 1.050 3 S CB 0.529 63.732 63.200 0.005 0.000 0.918 3 S HN -0.026 8.287 8.310 0.004 0.000 0.497 4 G N 0.997 109.800 108.800 0.004 0.000 2.478 4 G HA2 0.163 4.127 3.960 0.007 0.000 0.317 4 G HA3 0.163 4.125 3.960 0.003 0.000 0.317 4 G C -1.146 173.755 174.900 0.002 0.000 1.259 4 G CA -0.477 44.626 45.100 0.004 0.000 0.933 4 G HN 0.111 8.403 8.290 0.003 0.000 0.478 5 S N 2.008 117.709 115.700 0.002 0.000 2.552 5 S HA 0.085 4.553 4.470 -0.004 0.000 0.314 5 S C -0.102 174.494 174.600 -0.007 0.000 1.099 5 S CA -0.703 57.495 58.200 -0.004 0.000 1.070 5 S CB 0.996 64.192 63.200 -0.006 0.000 0.998 5 S HN 0.200 8.513 8.310 0.005 0.000 0.474 6 S N 7.732 123.427 115.700 -0.009 0.000 2.592 6 S HA 0.133 4.598 4.470 -0.008 0.000 0.305 6 S C 0.216 174.806 174.600 -0.016 0.000 1.118 6 S CA -0.374 57.820 58.200 -0.010 0.000 1.075 6 S CB -0.377 62.819 63.200 -0.007 0.000 1.107 6 S HN 0.582 8.887 8.310 -0.008 0.000 0.503 7 G N 5.720 114.507 108.800 -0.023 0.000 1.732 7 G HA2 -0.088 3.854 3.960 -0.030 0.000 0.054 7 G HA3 -0.088 3.853 3.960 -0.031 0.000 0.054 7 G C -1.287 173.581 174.900 -0.055 0.000 0.951 7 G CA -0.261 44.819 45.100 -0.033 0.000 1.146 7 G HN -0.333 7.945 8.290 -0.021 0.000 0.353 8 M N 0.318 119.879 119.600 -0.065 0.000 3.655 8 M HA -0.293 4.130 4.480 -0.096 0.000 0.163 8 M C -2.136 174.069 176.300 -0.157 0.000 1.450 8 M CA 0.540 55.776 55.300 -0.107 0.000 0.973 8 M CB -0.725 31.810 32.600 -0.109 0.000 1.310 8 M HN 0.091 8.350 8.290 -0.051 0.000 0.488 9 C N 3.102 122.326 119.300 -0.128 0.000 3.055 9 C HA 0.126 4.470 4.460 -0.192 0.000 0.368 9 C C -1.047 173.895 174.990 -0.080 0.000 0.905 9 C CA -0.580 58.361 59.018 -0.128 0.000 1.211 9 C CB 0.369 28.052 27.740 -0.096 0.000 1.559 9 C HN 0.177 8.350 8.230 -0.095 0.000 0.598 10 G N 5.991 114.744 108.800 -0.078 0.000 2.535 10 G HA2 -0.166 3.773 3.960 -0.034 0.000 0.095 10 G HA3 -0.166 3.772 3.960 -0.036 0.000 0.095 10 G C -0.505 174.373 174.900 -0.036 0.000 2.409 10 G CA 0.582 45.656 45.100 -0.044 0.000 1.254 10 G HN -0.298 7.930 8.290 -0.104 0.000 0.367 11 V N 3.253 123.147 119.914 -0.033 0.000 2.256 11 V HA -0.195 3.916 4.120 -0.015 0.000 0.240 11 V C 1.193 177.270 176.094 -0.028 0.000 1.036 11 V CA 2.608 64.894 62.300 -0.023 0.000 1.008 11 V CB 0.103 31.916 31.823 -0.018 0.000 0.648 11 V HN 0.068 8.237 8.190 -0.035 0.000 0.453 12 E N -0.263 119.914 120.200 -0.039 0.000 2.068 12 E HA -0.345 3.990 4.350 -0.024 0.000 0.207 12 E C 2.602 179.174 176.600 -0.047 0.000 1.032 12 E CA 3.298 59.673 56.400 -0.042 0.000 0.839 12 E CB -0.588 29.078 29.700 -0.057 0.000 0.758 12 E HN 0.126 8.462 8.360 -0.041 0.000 0.457 13 L N -0.952 120.217 121.223 -0.090 0.000 2.010 13 L HA -0.453 3.815 4.340 -0.120 0.000 0.219 13 L C 1.310 178.178 176.870 -0.004 0.000 1.077 13 L CA 3.540 58.324 54.840 -0.093 0.000 0.773 13 L CB -0.561 41.405 42.059 -0.154 0.000 0.892 13 L HN -0.072 8.089 8.230 -0.114 0.000 0.436 14 D N -2.038 118.360 120.400 -0.003 0.000 2.106 14 D HA -0.420 4.238 4.640 0.031 0.000 0.191 14 D C 2.376 178.689 176.300 0.023 0.000 0.997 14 D CA 3.516 57.526 54.000 0.017 0.000 0.834 14 D CB -0.482 40.324 40.800 0.009 0.000 0.956 14 D HN -0.549 7.745 8.370 -0.019 0.065 0.448 15 S N 0.301 116.008 115.700 0.012 0.000 2.369 15 S HA -0.426 4.054 4.470 0.016 0.000 0.225 15 S C 2.136 176.754 174.600 0.029 0.000 1.043 15 S CA 3.934 62.144 58.200 0.016 0.000 1.074 15 S CB -0.180 63.024 63.200 0.007 0.000 0.962 15 S HN -0.209 8.033 8.310 0.001 0.069 0.433 16 L N 0.247 121.492 121.223 0.036 0.000 1.976 16 L HA -0.501 3.870 4.340 0.051 0.000 0.223 16 L C 1.966 178.875 176.870 0.066 0.000 1.081 16 L CA 3.151 58.027 54.840 0.059 0.000 0.784 16 L CB -0.473 41.642 42.059 0.093 0.000 0.896 16 L HN -0.041 8.204 8.230 0.025 0.000 0.438 17 I N -1.414 119.202 120.570 0.076 0.000 2.065 17 I HA -0.736 3.485 4.170 0.084 0.000 0.236 17 I C 2.113 178.265 176.117 0.058 0.000 1.028 17 I CA 4.373 65.718 61.300 0.075 0.000 1.299 17 I CB -0.527 37.519 38.000 0.076 0.000 1.015 17 I HN -0.319 7.940 8.210 0.081 0.000 0.396 18 S N -0.908 114.820 115.700 0.046 0.000 2.381 18 S HA -0.526 3.967 4.470 0.039 0.000 0.230 18 S C 2.023 176.643 174.600 0.035 0.000 1.052 18 S CA 4.010 62.232 58.200 0.037 0.000 1.068 18 S CB -0.560 62.657 63.200 0.028 0.000 0.918 18 S HN -0.117 8.219 8.310 0.044 0.000 0.448 19 Q N 1.506 121.326 119.800 0.033 0.000 2.012 19 Q HA -0.416 3.938 4.340 0.023 0.000 0.211 19 Q C 2.539 178.556 176.000 0.029 0.000 1.009 19 Q CA 3.354 59.174 55.803 0.028 0.000 0.866 19 Q CB 0.123 28.878 28.738 0.028 0.000 0.945 19 Q HN 0.201 8.316 8.270 0.035 0.176 0.414 20 V N -0.887 119.049 119.914 0.037 0.000 2.261 20 V HA -0.464 3.671 4.120 0.025 0.000 0.246 20 V C 2.076 178.196 176.094 0.045 0.000 1.047 20 V CA 3.183 65.505 62.300 0.037 0.000 1.015 20 V CB -0.840 31.010 31.823 0.045 0.000 0.642 20 V HN -0.213 8.003 8.190 0.044 0.000 0.446 21 K N 0.341 120.773 120.400 0.053 0.000 2.052 21 K HA -0.426 4.072 4.320 0.066 -0.139 0.215 21 K C 1.435 178.058 176.600 0.037 0.000 1.053 21 K CA 3.162 59.481 56.287 0.053 0.000 0.934 21 K CB -0.312 32.220 32.500 0.053 0.000 0.717 21 K HN 0.278 8.455 8.250 0.057 0.108 0.450 22 D N -2.395 118.023 120.400 0.030 0.000 2.220 22 D HA -0.229 4.423 4.640 0.021 0.000 0.198 22 D C 1.857 178.169 176.300 0.019 0.000 1.001 22 D CA 2.602 56.615 54.000 0.022 0.000 0.875 22 D CB 0.219 41.031 40.800 0.019 0.000 0.921 22 D HN 0.238 8.497 8.370 0.032 0.130 0.454 23 L N -4.642 116.594 121.223 0.022 0.000 2.202 23 L HA -0.030 4.318 4.340 0.013 0.000 0.205 23 L C 0.463 177.346 176.870 0.022 0.000 1.083 23 L CA 1.194 56.045 54.840 0.018 0.000 0.790 23 L CB 1.621 43.688 42.059 0.014 0.000 0.942 23 L HN -0.161 7.924 8.230 0.026 0.161 0.452 24 L N -2.972 118.271 121.223 0.033 0.000 2.556 24 L HA 0.493 4.849 4.340 0.026 0.000 0.243 24 L C -1.340 175.556 176.870 0.044 0.000 1.331 24 L CA -2.438 52.425 54.840 0.039 0.000 0.927 24 L CB 0.542 42.637 42.059 0.061 0.000 1.219 24 L HN 0.199 8.231 8.230 0.039 0.222 0.490 25 P HA -0.010 4.429 4.420 0.036 0.003 0.221 25 P C 0.444 177.755 177.300 0.018 0.000 1.155 25 P CA 1.437 64.553 63.100 0.027 0.000 0.812 25 P CB 0.325 32.037 31.700 0.019 0.000 0.801 26 D N -1.229 119.175 120.400 0.006 0.000 2.126 26 D HA -0.236 4.398 4.640 -0.010 0.000 0.190 26 D C 0.489 176.776 176.300 -0.022 0.000 1.001 26 D CA 2.026 56.019 54.000 -0.012 0.000 0.841 26 D CB -0.556 40.229 40.800 -0.024 0.000 0.949 26 D HN 0.314 8.688 8.370 0.006 0.000 0.446 27 L N -2.426 118.785 121.223 -0.020 0.000 2.483 27 L HA -0.156 4.198 4.340 -0.119 -0.086 0.275 27 L C 0.266 177.158 176.870 0.037 0.000 1.220 27 L CA 0.408 55.225 54.840 -0.038 0.000 0.833 27 L CB 0.916 42.963 42.059 -0.019 0.000 1.102 27 L HN -0.570 7.659 8.230 -0.003 0.000 0.490 28 G N -1.589 107.240 108.800 0.047 0.000 2.395 28 G HA2 0.143 4.138 3.960 0.059 0.000 0.283 28 G HA3 0.143 4.242 3.960 0.069 -0.099 0.283 28 G C -0.037 174.954 174.900 0.152 0.000 1.178 28 G CA -0.961 44.189 45.100 0.083 0.000 0.837 28 G HN 0.133 8.305 8.290 -0.008 0.113 0.518 29 E N 4.208 124.473 120.200 0.109 0.000 2.065 29 E HA -0.475 3.945 4.350 0.115 0.000 0.201 29 E C 2.059 178.730 176.600 0.118 0.000 1.016 29 E CA 3.584 60.048 56.400 0.107 0.000 0.818 29 E CB -0.161 29.584 29.700 0.074 0.000 0.749 29 E HN 0.626 9.033 8.360 0.080 0.000 0.453 30 G N -1.350 107.515 108.800 0.109 0.000 2.597 30 G HA2 -0.341 3.663 3.960 0.074 0.000 0.222 30 G HA3 -0.341 3.784 3.960 0.098 -0.106 0.222 30 G C 0.986 175.961 174.900 0.126 0.000 1.135 30 G CA 2.218 47.379 45.100 0.101 0.000 0.759 30 G HN 0.123 8.435 8.290 0.094 0.034 0.595 31 F N 2.423 122.385 119.950 0.021 0.000 2.293 31 F HA -0.238 4.295 4.527 0.011 0.000 0.297 31 F C 1.023 176.844 175.800 0.034 0.000 1.089 31 F CA 2.724 60.735 58.000 0.018 0.000 1.377 31 F CB 0.409 39.416 39.000 0.013 0.000 1.051 31 F HN -0.504 7.883 8.300 0.311 0.100 0.511 32 I N -0.479 120.175 120.570 0.141 0.000 2.315 32 I HA -0.399 3.769 4.170 -0.003 0.000 0.248 32 I C 1.423 177.534 176.117 -0.010 0.000 1.117 32 I CA 3.587 64.922 61.300 0.058 0.000 1.404 32 I CB -0.150 37.935 38.000 0.141 0.000 1.071 32 I HN -0.362 7.880 8.210 0.248 0.116 0.419 33 L N 0.965 122.198 121.223 0.016 0.000 2.023 33 L HA -0.327 4.058 4.340 0.074 0.000 0.205 33 L C 1.045 177.884 176.870 -0.050 0.000 1.073 33 L CA 2.825 57.684 54.840 0.031 0.000 0.745 33 L CB -0.887 41.210 42.059 0.064 0.000 0.900 33 L HN 0.689 8.825 8.230 0.046 0.121 0.435 34 A N -0.741 122.021 122.820 -0.097 0.000 1.869 34 A HA -0.434 3.818 4.320 -0.112 0.000 0.218 34 A C 1.837 179.299 177.584 -0.205 0.000 1.203 34 A CA 3.353 55.301 52.037 -0.149 0.000 0.638 34 A CB -1.226 17.680 19.000 -0.156 0.000 0.831 34 A HN -0.206 7.901 8.150 -0.071 0.000 0.450 35 C N -1.644 117.479 119.300 -0.296 0.000 2.359 35 C HA -0.539 3.710 4.460 -0.352 0.000 0.277 35 C C 1.943 176.977 174.990 0.072 0.000 1.192 35 C CA 5.812 64.723 59.018 -0.179 0.000 1.759 35 C CB -0.224 27.422 27.740 -0.155 0.000 2.038 35 C HN -0.391 7.581 8.230 -0.430 0.000 0.448 36 L N -0.516 120.751 121.223 0.073 0.000 1.991 36 L HA -0.536 3.932 4.340 0.214 0.000 0.221 36 L C 2.995 179.738 176.870 -0.211 0.000 1.079 36 L CA 3.557 58.441 54.840 0.072 0.000 0.778 36 L CB -0.332 41.798 42.059 0.117 0.000 0.893 36 L HN -0.298 7.943 8.230 0.018 0.000 0.437 37 E N -1.411 118.505 120.200 -0.473 0.000 2.065 37 E HA -0.492 2.811 4.350 -1.746 0.000 0.201 37 E C 2.782 179.082 176.600 -0.499 0.000 1.016 37 E CA 3.299 59.212 56.400 -0.812 0.000 0.818 37 E CB -0.129 29.281 29.700 -0.484 0.000 0.749 37 E HN 0.245 8.318 8.360 -0.303 0.106 0.453 38 Y N -1.004 119.020 120.300 -0.459 0.000 2.421 38 Y HA -0.270 4.020 4.550 -0.433 0.000 0.292 38 Y C 0.823 176.441 175.900 -0.469 0.000 1.136 38 Y CA 2.360 60.163 58.100 -0.496 0.000 1.255 38 Y CB 0.616 38.716 38.460 -0.600 0.000 0.991 38 Y HN -0.130 7.978 8.280 -0.163 0.074 0.552 39 Y N -1.988 118.358 120.300 0.077 0.000 2.897 39 Y HA 0.191 4.904 4.550 0.273 0.000 0.372 39 Y C -1.378 174.612 175.900 0.150 0.000 1.034 39 Y CA -1.708 56.484 58.100 0.153 0.000 1.627 39 Y CB -1.701 36.819 38.460 0.099 0.000 1.474 39 Y HN 0.112 8.142 8.280 0.031 0.268 0.517 40 H N -2.183 116.893 119.070 0.010 0.000 2.529 40 H HA -0.386 4.158 4.556 -0.021 0.000 0.319 40 H C -1.112 174.313 175.328 0.163 0.000 1.072 40 H CA 1.441 57.512 56.048 0.039 0.000 1.126 40 H CB -2.711 27.091 29.762 0.067 0.000 1.474 40 H HN -0.302 7.756 8.280 -0.254 0.070 0.406 41 Y N -5.641 114.745 120.300 0.143 0.000 3.037 41 Y HA -0.421 4.156 4.550 0.101 0.033 0.204 41 Y C -1.360 174.608 175.900 0.112 0.000 1.275 41 Y CA 1.617 59.782 58.100 0.107 0.000 1.066 41 Y CB -2.624 35.875 38.460 0.066 0.000 1.305 41 Y HN 0.480 8.513 8.280 -0.251 0.096 0.499 42 D N -1.054 119.490 120.400 0.240 0.000 2.391 42 D HA 0.368 5.093 4.640 0.143 0.000 0.245 42 D C -1.449 174.898 176.300 0.078 0.000 1.069 42 D CA -3.088 51.002 54.000 0.151 0.000 0.831 42 D CB 3.000 43.879 40.800 0.132 0.000 1.204 42 D HN -0.270 8.165 8.370 0.256 0.089 0.503 43 P HA -0.097 4.333 4.420 0.015 0.000 0.215 43 P C 1.498 178.773 177.300 -0.042 0.000 1.157 43 P CA 2.046 65.153 63.100 0.013 0.000 0.856 43 P CB 0.860 32.576 31.700 0.027 0.000 0.786 44 E N -1.509 118.670 120.200 -0.034 0.000 2.049 44 E HA -0.459 3.862 4.350 -0.049 0.000 0.198 44 E C 2.240 178.767 176.600 -0.122 0.000 1.007 44 E CA 4.110 60.476 56.400 -0.056 0.000 0.809 44 E CB -0.909 28.772 29.700 -0.031 0.000 0.749 44 E HN -0.027 8.328 8.360 -0.008 0.000 0.450 45 Q N -0.960 118.751 119.800 -0.148 0.000 1.985 45 Q HA -0.410 3.809 4.340 -0.202 0.000 0.207 45 Q C 2.326 177.936 176.000 -0.649 0.000 0.996 45 Q CA 3.000 58.623 55.803 -0.300 0.000 0.851 45 Q CB -0.167 28.463 28.738 -0.180 0.000 0.921 45 Q HN -0.719 7.712 8.270 -0.080 -0.208 0.418 46 V N -0.371 119.093 119.914 -0.750 0.000 2.218 46 V HA -0.543 2.695 4.120 -1.470 0.000 0.251 46 V C 2.005 177.880 176.094 -0.365 0.000 1.057 46 V CA 3.887 65.751 62.300 -0.728 0.000 1.022 46 V CB -0.934 30.751 31.823 -0.229 0.000 0.645 46 V HN -0.701 7.209 8.190 -0.466 0.000 0.451 47 I N -0.768 119.688 120.570 -0.190 0.000 2.091 47 I HA -0.704 3.435 4.170 -0.051 0.000 0.239 47 I C 1.911 177.964 176.117 -0.107 0.000 1.061 47 I CA 4.454 65.697 61.300 -0.095 0.000 1.317 47 I CB -0.627 37.340 38.000 -0.054 0.000 1.031 47 I HN -0.145 7.970 8.210 -0.159 0.000 0.401 48 N N -0.425 118.196 118.700 -0.131 0.000 2.049 48 N HA -0.484 4.219 4.740 -0.062 0.000 0.198 48 N C 2.481 177.936 175.510 -0.092 0.000 1.030 48 N CA 3.638 56.629 53.050 -0.099 0.000 0.870 48 N CB -0.442 37.983 38.487 -0.103 0.000 1.045 48 N HN 0.505 8.676 8.380 -0.144 0.122 0.434 49 N N -0.008 118.592 118.700 -0.166 0.000 2.013 49 N HA -0.304 4.423 4.740 -0.022 0.000 0.195 49 N C 2.572 178.072 175.510 -0.018 0.000 1.051 49 N CA 3.631 56.633 53.050 -0.080 0.000 0.851 49 N CB 0.151 38.573 38.487 -0.108 0.000 1.044 49 N HN 0.470 8.541 8.380 -0.312 0.122 0.422 50 I N 0.966 121.524 120.570 -0.021 0.000 2.087 50 I HA -0.584 3.626 4.170 0.067 0.000 0.240 50 I C 2.448 178.574 176.117 0.014 0.000 1.054 50 I CA 4.422 65.742 61.300 0.032 0.000 1.311 50 I CB -0.220 37.815 38.000 0.058 0.000 1.024 50 I HN 0.386 8.550 8.210 -0.077 0.000 0.402 51 L N -0.207 121.012 121.223 -0.006 0.000 2.042 51 L HA -0.368 3.972 4.340 0.000 0.000 0.210 51 L C 1.708 178.578 176.870 -0.001 0.000 1.076 51 L CA 2.870 57.707 54.840 -0.005 0.000 0.749 51 L CB 0.007 42.058 42.059 -0.014 0.000 0.893 51 L HN 0.617 8.706 8.230 -0.023 0.127 0.432 52 E N -3.903 116.295 120.200 -0.003 0.000 2.403 52 E HA 0.003 4.355 4.350 0.004 0.000 0.187 52 E C -1.019 175.590 176.600 0.015 0.000 1.073 52 E CA -0.302 56.101 56.400 0.005 0.000 0.888 52 E CB -0.387 29.315 29.700 0.004 0.000 1.035 52 E HN 0.149 8.290 8.360 -0.013 0.212 0.471 53 E N -4.009 116.203 120.200 0.019 0.000 2.405 53 E HA -0.367 4.074 4.350 0.034 -0.070 0.240 53 E C -0.069 176.552 176.600 0.035 0.000 1.269 53 E CA 1.608 58.024 56.400 0.027 0.000 0.716 53 E CB -1.917 27.794 29.700 0.019 0.000 1.228 53 E HN 0.133 8.270 8.360 0.015 0.232 0.393 54 R N -3.846 116.680 120.500 0.043 0.000 2.391 54 R HA 0.035 4.403 4.340 0.045 0.000 0.249 54 R C -0.523 175.824 176.300 0.079 0.000 0.957 54 R CA -0.682 55.452 56.100 0.057 0.000 1.093 54 R CB 0.083 30.422 30.300 0.066 0.000 1.156 54 R HN 0.014 8.163 8.270 0.037 0.143 0.526 55 L N -0.183 121.087 121.223 0.077 0.000 2.628 55 L HA -0.234 4.190 4.340 0.140 0.000 0.274 55 L C 0.561 177.425 176.870 -0.012 0.000 1.209 55 L CA 0.280 55.166 54.840 0.078 0.000 0.930 55 L CB 0.006 42.135 42.059 0.117 0.000 1.183 55 L HN -0.352 7.829 8.230 0.069 0.090 0.492 56 A N 5.564 128.296 122.820 -0.147 0.000 2.521 56 A HA -0.057 4.199 4.320 -0.106 0.000 0.237 56 A C -0.877 176.636 177.584 -0.119 0.000 1.087 56 A CA -0.671 51.237 52.037 -0.213 0.000 0.777 56 A CB -0.440 18.200 19.000 -0.600 0.000 1.035 56 A HN 0.026 8.035 8.150 -0.236 0.000 0.510 57 P HA -0.070 4.339 4.420 -0.017 0.000 0.236 57 P C -0.721 176.560 177.300 -0.033 0.000 1.177 57 P CA 1.502 64.585 63.100 -0.029 0.000 0.773 57 P CB 0.168 31.863 31.700 -0.008 0.000 0.878 58 T N -2.467 112.043 114.554 -0.073 0.000 3.044 58 T HA -0.058 4.422 4.350 -0.020 -0.142 0.255 58 T C 1.241 175.898 174.700 -0.072 0.000 1.073 58 T CA 2.716 64.783 62.100 -0.056 0.000 1.125 58 T CB 0.205 69.054 68.868 -0.032 0.000 0.908 58 T HN -0.105 8.009 8.240 -0.127 0.050 0.480 59 L N 0.277 121.414 121.223 -0.142 0.000 2.200 59 L HA 0.038 4.336 4.340 -0.070 0.000 0.200 59 L C 0.744 177.710 176.870 0.160 0.000 1.072 59 L CA 1.956 56.741 54.840 -0.091 0.000 0.787 59 L CB 0.083 41.943 42.059 -0.330 0.000 0.957 59 L HN -0.980 7.011 8.230 -0.213 0.111 0.459 60 S N -2.232 113.524 115.700 0.094 0.000 2.440 60 S HA -0.373 4.222 4.470 0.208 0.000 0.240 60 S C 0.954 175.605 174.600 0.084 0.000 1.014 60 S CA 2.760 61.033 58.200 0.121 0.000 0.980 60 S CB 0.490 63.722 63.200 0.053 0.000 0.775 60 S HN 0.080 8.275 8.310 -0.002 0.114 0.499 61 Q N -4.125 115.714 119.800 0.065 0.000 2.297 61 Q HA -0.042 4.314 4.340 0.027 0.000 0.203 61 Q C 0.634 176.671 176.000 0.063 0.000 0.931 61 Q CA 0.228 56.056 55.803 0.042 0.000 0.885 61 Q CB 0.107 28.858 28.738 0.022 0.000 0.991 61 Q HN -0.141 8.120 8.270 0.049 0.039 0.498 62 L N 0.602 121.892 121.223 0.111 0.000 2.498 62 L HA -0.265 4.128 4.340 0.088 0.000 0.293 62 L C -0.224 176.728 176.870 0.138 0.000 1.271 62 L CA 0.408 55.335 54.840 0.145 0.000 0.831 62 L CB 0.461 42.638 42.059 0.197 0.000 1.091 62 L HN -0.849 7.341 8.230 0.111 0.107 0.535 63 D N 0.705 121.174 120.400 0.115 0.000 2.349 63 D HA -0.128 4.512 4.640 -0.001 0.000 0.266 63 D C 1.196 177.487 176.300 -0.014 0.000 1.293 63 D CA 0.671 54.696 54.000 0.041 0.000 0.926 63 D CB 0.010 40.836 40.800 0.043 0.000 1.090 63 D HN 0.017 8.457 8.370 0.116 0.000 0.502 64 R N 3.170 123.535 120.500 -0.226 0.000 2.185 64 R HA -0.430 3.093 4.340 -1.363 0.000 0.247 64 R C 0.173 176.268 176.300 -0.341 0.000 1.159 64 R CA 2.926 58.660 56.100 -0.610 0.000 0.988 64 R CB -0.037 29.974 30.300 -0.480 0.000 0.871 64 R HN 0.200 8.363 8.270 -0.178 0.000 0.458 65 N N -3.285 115.337 118.700 -0.129 0.000 2.635 65 N HA 0.008 4.823 4.740 -0.046 -0.103 0.307 65 N C -1.049 174.473 175.510 0.020 0.000 1.433 65 N CA -1.212 51.811 53.050 -0.045 0.000 0.973 65 N CB 0.079 38.541 38.487 -0.043 0.000 1.304 65 N HN -0.664 7.625 8.380 -0.100 0.031 0.507 66 L N 0.983 122.254 121.223 0.079 0.000 2.416 66 L HA 0.008 4.386 4.340 0.064 0.000 0.272 66 L C -1.394 175.529 176.870 0.087 0.000 1.161 66 L CA 0.778 55.676 54.840 0.097 0.000 0.845 66 L CB 1.831 43.980 42.059 0.150 0.000 1.119 66 L HN -0.292 7.948 8.230 0.120 0.062 0.464 67 D N 1.696 122.133 120.400 0.060 0.000 2.387 67 D HA 0.070 4.744 4.640 0.056 0.000 0.255 67 D C -1.158 175.172 176.300 0.050 0.000 1.081 67 D CA -1.245 52.785 54.000 0.051 0.000 0.994 67 D CB 1.657 42.478 40.800 0.035 0.000 1.127 67 D HN 0.116 8.516 8.370 0.051 0.000 0.513 68 R N -0.097 120.430 120.500 0.045 0.000 2.255 68 R HA 0.165 4.531 4.340 0.044 0.000 0.326 68 R C -0.625 175.694 176.300 0.032 0.000 0.986 68 R CA -0.977 55.148 56.100 0.041 0.000 0.847 68 R CB 0.755 31.081 30.300 0.044 0.000 1.111 68 R HN 0.317 8.612 8.270 0.042 0.000 0.452 69 E N 5.039 125.257 120.200 0.030 0.000 2.220 69 E HA -0.167 4.196 4.350 0.022 0.000 0.272 69 E C 0.104 176.717 176.600 0.022 0.000 1.099 69 E CA 0.545 56.959 56.400 0.023 0.000 0.907 69 E CB 0.080 29.793 29.700 0.021 0.000 1.022 69 E HN 0.146 8.524 8.360 0.031 0.000 0.428 70 M N 0.058 119.669 119.600 0.019 0.000 7.307 70 M HA -0.348 4.141 4.480 0.015 0.000 0.157 70 M C -1.319 174.992 176.300 0.018 0.000 0.490 70 M CA 1.001 56.311 55.300 0.017 0.000 1.310 70 M CB 0.104 32.713 32.600 0.014 0.000 0.430 70 M HN 0.298 8.598 8.290 0.018 0.000 0.190 71 N N 0.000 118.709 118.700 0.016 0.000 0.000 71 N HA 0.000 4.750 4.740 0.016 0.000 0.000 71 N CA 0.000 53.059 53.050 0.016 0.000 0.000 71 N CB 0.000 38.498 38.487 0.019 0.000 0.000 71 N HN 0.000 8.388 8.380 0.013 0.000 0.000