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 1yg0_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKATFQVPSI TCNHCVDKIE KFVGEIEGVS FIDVSVEKKS VVVEFDAPAT DATA SEQUENCE QDLIKEALLD AGQEVV 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 4.199 4.480 -0.468 0.000 0.227 1 M C 0.000 175.968 176.300 -0.554 0.000 1.140 1 M CA 0.000 55.060 55.300 -0.400 0.000 0.988 1 M CB 0.000 32.433 32.600 -0.278 0.000 1.302 2 K N -1.813 118.287 120.400 -0.501 0.000 2.512 2 K HA 0.366 4.432 4.320 -0.424 0.000 0.263 2 K C -2.072 174.353 176.600 -0.292 0.000 0.966 2 K CA -1.480 54.577 56.287 -0.383 0.000 0.851 2 K CB 3.254 35.630 32.500 -0.207 0.000 1.395 2 K HN -0.439 7.575 8.250 -0.394 0.000 0.440 3 A N -0.099 122.591 122.820 -0.217 0.000 2.454 3 A HA 0.408 4.701 4.320 -0.046 0.000 0.302 3 A C -2.083 175.200 177.584 -0.501 0.000 1.079 3 A CA -1.204 50.697 52.037 -0.227 0.000 0.731 3 A CB 3.566 22.512 19.000 -0.090 0.000 1.299 3 A HN 0.816 8.731 8.150 -0.220 0.103 0.413 4 T N 1.581 115.809 114.554 -0.544 0.000 3.050 4 T HA 0.486 4.695 4.350 -0.442 -0.125 0.310 4 T C -1.598 173.009 174.700 -0.154 0.000 0.978 4 T CA -0.954 60.918 62.100 -0.380 0.000 1.013 4 T CB 0.259 69.061 68.868 -0.110 0.000 1.000 4 T HN 0.361 8.422 8.240 -0.299 0.000 0.447 5 F N 6.872 126.852 119.950 0.051 0.000 2.835 5 F HA 0.586 5.136 4.527 0.037 0.000 0.373 5 F C -1.840 173.979 175.800 0.033 0.000 1.209 5 F CA -2.070 55.956 58.000 0.042 0.000 1.082 5 F CB 3.548 42.575 39.000 0.045 0.000 1.472 5 F HN 1.072 9.033 8.300 -0.390 0.106 0.519 6 Q N -2.356 117.597 119.800 0.255 0.000 2.281 6 Q HA 0.265 4.752 4.340 0.116 -0.078 0.263 6 Q C -1.861 174.204 176.000 0.107 0.000 0.989 6 Q CA -0.927 54.957 55.803 0.136 0.000 0.852 6 Q CB 2.921 31.714 28.738 0.092 0.000 1.337 6 Q HN 0.296 8.742 8.270 0.292 0.000 0.418 7 V N 5.306 125.271 119.914 0.085 0.000 2.304 7 V HA 0.420 4.748 4.120 0.055 -0.175 0.262 7 V C -0.122 175.995 176.094 0.037 0.000 1.061 7 V CA -3.533 58.802 62.300 0.058 0.000 0.872 7 V CB 0.166 32.022 31.823 0.055 0.000 1.077 7 V HN 0.433 8.672 8.190 0.082 0.000 0.480 8 P HA -0.140 4.293 4.420 0.021 0.000 0.223 8 P C -0.128 177.180 177.300 0.012 0.000 1.144 8 P CA 1.586 64.698 63.100 0.019 0.000 0.783 8 P CB 0.278 31.987 31.700 0.015 0.000 0.771 9 S N -2.548 113.159 115.700 0.011 0.000 2.582 9 S HA 0.072 4.543 4.470 0.002 0.000 0.249 9 S C -0.335 174.268 174.600 0.006 0.000 1.072 9 S CA -0.810 57.393 58.200 0.005 0.000 1.115 9 S CB -0.194 63.007 63.200 0.000 0.000 0.790 9 S HN -0.246 8.017 8.310 0.015 0.056 0.459 10 I N 0.674 121.250 120.570 0.010 0.000 3.846 10 I HA -0.108 4.070 4.170 0.012 0.000 0.233 10 I C -0.747 175.371 176.117 0.001 0.000 1.435 10 I CA 0.422 61.728 61.300 0.011 0.000 0.795 10 I CB 1.060 39.071 38.000 0.018 0.000 1.760 10 I HN -0.805 7.310 8.210 0.012 0.102 0.818 11 T N 0.869 115.423 114.554 0.000 0.000 4.271 11 T HA -0.228 4.118 4.350 -0.007 0.000 0.349 11 T C -1.511 173.174 174.700 -0.024 0.000 0.755 11 T CA 0.908 63.002 62.100 -0.010 0.000 1.990 11 T CB -0.852 68.009 68.868 -0.011 0.000 1.860 11 T HN 0.274 8.518 8.240 0.006 0.000 0.923 12 C N -0.779 118.509 119.300 -0.021 0.000 3.197 12 C HA 0.053 4.471 4.460 -0.069 0.000 0.343 12 C C -0.832 174.152 174.990 -0.010 0.000 1.291 12 C CA -0.561 58.430 59.018 -0.045 0.000 1.191 12 C CB 1.016 28.717 27.740 -0.064 0.000 1.444 12 C HN -0.464 7.762 8.230 -0.006 0.000 0.468 13 N N 0.303 118.997 118.700 -0.009 0.000 2.454 13 N HA 0.028 4.801 4.740 0.056 0.000 0.177 13 N C 0.710 176.318 175.510 0.163 0.000 1.049 13 N CA 1.107 54.199 53.050 0.071 0.000 0.887 13 N CB 0.632 39.170 38.487 0.086 0.000 1.095 13 N HN 0.304 8.631 8.380 -0.087 0.000 0.446 14 H N 1.990 121.062 119.070 0.003 0.000 2.387 14 H HA -0.217 4.341 4.556 0.003 0.000 0.299 14 H C 1.974 177.299 175.328 -0.006 0.000 1.099 14 H CA 2.831 58.879 56.048 -0.000 0.000 1.315 14 H CB 0.137 29.897 29.762 -0.003 0.000 1.380 14 H HN -0.035 8.291 8.280 0.077 0.000 0.513 15 C N -2.642 116.731 119.300 0.121 0.000 2.457 15 C HA -0.362 4.120 4.460 0.036 0.000 0.278 15 C C 1.896 176.911 174.990 0.041 0.000 1.309 15 C CA 4.467 63.516 59.018 0.052 0.000 1.735 15 C CB -0.214 27.543 27.740 0.029 0.000 1.992 15 C HN 0.322 8.602 8.230 0.108 0.015 0.493 16 V N 0.537 120.483 119.914 0.053 0.000 2.407 16 V HA -0.484 3.663 4.120 0.044 0.000 0.248 16 V C 1.890 178.013 176.094 0.048 0.000 1.055 16 V CA 4.277 66.606 62.300 0.049 0.000 1.049 16 V CB -0.216 31.637 31.823 0.051 0.000 0.662 16 V HN -0.275 7.865 8.190 0.063 0.088 0.455 17 D N -0.819 119.613 120.400 0.054 0.000 2.178 17 D HA -0.175 4.490 4.640 0.042 0.000 0.202 17 D C 2.248 178.576 176.300 0.047 0.000 0.974 17 D CA 3.346 57.373 54.000 0.044 0.000 0.841 17 D CB -0.598 40.221 40.800 0.033 0.000 0.953 17 D HN -0.216 8.195 8.370 0.069 0.000 0.478 18 K N -0.095 120.323 120.400 0.029 0.000 2.076 18 K HA -0.090 4.251 4.320 0.035 0.000 0.204 18 K C 2.479 179.079 176.600 -0.000 0.000 1.051 18 K CA 2.331 58.616 56.287 -0.003 0.000 0.949 18 K CB -0.110 32.349 32.500 -0.069 0.000 0.726 18 K HN -0.700 7.454 8.250 0.030 0.114 0.443 19 I N -1.225 119.349 120.570 0.007 0.000 2.439 19 I HA -0.313 3.861 4.170 0.005 0.000 0.251 19 I C 1.572 177.746 176.117 0.096 0.000 1.139 19 I CA 2.361 63.682 61.300 0.035 0.000 1.438 19 I CB -0.950 37.070 38.000 0.033 0.000 1.085 19 I HN 0.222 8.438 8.210 0.010 0.000 0.427 20 E N 0.160 120.405 120.200 0.076 0.000 2.158 20 E HA -0.301 4.078 4.350 0.048 0.000 0.191 20 E C 2.120 178.768 176.600 0.079 0.000 0.982 20 E CA 3.189 59.624 56.400 0.058 0.000 0.823 20 E CB -0.344 29.373 29.700 0.029 0.000 0.766 20 E HN 0.162 8.437 8.360 0.061 0.122 0.468 21 K N -2.038 118.442 120.400 0.134 0.000 2.155 21 K HA -0.208 4.156 4.320 0.073 0.000 0.203 21 K C 1.924 178.644 176.600 0.200 0.000 1.052 21 K CA 2.436 58.818 56.287 0.157 0.000 0.948 21 K CB -0.121 32.504 32.500 0.208 0.000 0.728 21 K HN -0.630 7.587 8.250 0.135 0.113 0.448 22 F N -2.095 117.851 119.950 -0.006 0.000 2.243 22 F HA -0.070 4.454 4.527 -0.005 0.000 0.287 22 F C 2.344 178.144 175.800 0.001 0.000 1.067 22 F CA 2.540 60.539 58.000 -0.002 0.000 1.304 22 F CB 0.625 39.627 39.000 0.004 0.000 1.087 22 F HN -0.714 7.746 8.300 0.446 0.107 0.513 23 V N -1.274 118.765 119.914 0.209 0.000 2.809 23 V HA -0.461 3.733 4.120 0.122 0.000 0.256 23 V C 1.785 177.910 176.094 0.052 0.000 1.080 23 V CA 2.948 65.320 62.300 0.120 0.000 1.102 23 V CB -0.356 31.536 31.823 0.114 0.000 0.705 23 V HN 0.570 8.785 8.190 0.238 0.118 0.475 24 G N -2.050 106.768 108.800 0.030 0.000 2.517 24 G HA2 -0.308 3.607 3.960 -0.076 0.000 0.222 24 G HA3 -0.308 3.721 3.960 -0.035 -0.090 0.222 24 G C -0.412 174.463 174.900 -0.042 0.000 1.109 24 G CA 1.197 46.276 45.100 -0.034 0.000 0.746 24 G HN -0.346 7.841 8.290 0.066 0.143 0.576 25 E N -1.370 118.817 120.200 -0.021 0.000 2.551 25 E HA 0.141 4.482 4.350 -0.016 0.000 0.321 25 E C -2.134 174.454 176.600 -0.019 0.000 0.975 25 E CA -0.745 55.639 56.400 -0.025 0.000 0.784 25 E CB 1.793 31.466 29.700 -0.045 0.000 1.493 25 E HN -0.769 7.542 8.360 -0.005 0.046 0.385 26 I N 2.831 123.406 120.570 0.009 0.000 3.266 26 I HA 0.231 4.395 4.170 -0.010 0.000 0.346 26 I C -0.602 175.520 176.117 0.009 0.000 1.458 26 I CA -1.816 59.491 61.300 0.011 0.000 0.997 26 I CB -0.615 37.407 38.000 0.038 0.000 1.733 26 I HN 0.291 8.515 8.210 0.024 0.000 0.507 27 E N 1.178 121.378 120.200 0.001 0.000 2.403 27 E HA -0.285 4.068 4.350 0.004 0.000 0.241 27 E C -1.346 175.272 176.600 0.030 0.000 1.201 27 E CA 1.044 57.449 56.400 0.007 0.000 0.721 27 E CB -0.874 28.824 29.700 -0.004 0.000 1.245 27 E HN 0.025 8.312 8.360 -0.009 0.068 0.392 28 G N -4.964 103.867 108.800 0.053 0.000 3.198 28 G HA2 -0.085 3.931 3.960 0.094 0.000 0.228 28 G HA3 -0.085 4.024 3.960 0.111 -0.083 0.228 28 G C -1.990 173.002 174.900 0.153 0.000 1.499 28 G CA -0.174 44.987 45.100 0.102 0.000 1.104 28 G HN -0.177 8.123 8.290 0.044 0.016 0.563 29 V N 0.492 120.469 119.914 0.105 0.000 2.357 29 V HA 0.271 4.636 4.120 0.182 -0.136 0.284 29 V C -0.839 175.303 176.094 0.080 0.000 1.018 29 V CA -1.180 61.188 62.300 0.114 0.000 0.841 29 V CB 1.994 33.859 31.823 0.070 0.000 0.991 29 V HN -0.432 7.798 8.190 0.067 0.000 0.437 30 S N 8.085 123.849 115.700 0.107 0.000 2.371 30 S HA -0.068 4.460 4.470 0.097 0.000 0.221 30 S C -0.333 174.383 174.600 0.194 0.000 1.036 30 S CA 2.189 60.460 58.200 0.118 0.000 0.965 30 S CB 1.274 64.532 63.200 0.095 0.000 0.845 30 S HN 0.985 9.232 8.310 0.131 0.142 0.475 31 F N -1.761 118.196 119.950 0.012 0.000 2.688 31 F HA 0.061 4.597 4.527 0.015 0.000 0.332 31 F C -2.328 173.475 175.800 0.005 0.000 1.131 31 F CA 0.387 58.391 58.000 0.006 0.000 1.113 31 F CB 3.023 42.017 39.000 -0.009 0.000 1.359 31 F HN -0.801 7.605 8.300 0.178 0.000 0.551 32 I N 6.810 127.424 120.570 0.073 0.000 2.281 32 I HA 0.109 4.339 4.170 0.100 0.000 0.293 32 I C -2.423 173.797 176.117 0.170 0.000 1.085 32 I CA -0.650 60.709 61.300 0.097 0.000 1.257 32 I CB 0.607 38.627 38.000 0.033 0.000 1.430 32 I HN 0.448 8.541 8.210 -0.195 0.000 0.489 33 D N 9.593 130.086 120.400 0.155 0.000 2.177 33 D HA 0.274 5.020 4.640 0.177 0.000 0.247 33 D C -1.706 174.634 176.300 0.066 0.000 1.063 33 D CA -0.774 53.302 54.000 0.126 0.000 0.867 33 D CB 2.673 43.516 40.800 0.072 0.000 1.168 33 D HN 0.620 8.952 8.370 0.111 0.105 0.445 34 V N 3.535 123.488 119.914 0.065 0.000 2.876 34 V HA 0.330 4.597 4.120 0.043 -0.121 0.312 34 V C -0.851 175.266 176.094 0.038 0.000 1.085 34 V CA -1.139 61.191 62.300 0.049 0.000 0.945 34 V CB 3.748 35.603 31.823 0.054 0.000 1.017 34 V HN 0.136 8.373 8.190 0.079 0.000 0.428 35 S N 4.936 120.654 115.700 0.031 0.000 2.756 35 S HA 0.354 4.838 4.470 0.023 0.000 0.303 35 S C -0.160 174.454 174.600 0.022 0.000 1.135 35 S CA -1.101 57.113 58.200 0.023 0.000 1.066 35 S CB 1.505 64.715 63.200 0.017 0.000 1.008 35 S HN 0.782 9.025 8.310 0.034 0.087 0.482 36 V N 6.903 126.828 119.914 0.020 0.000 2.302 36 V HA -0.289 3.842 4.120 0.017 0.000 0.243 36 V C 1.180 177.281 176.094 0.011 0.000 1.036 36 V CA 3.022 65.331 62.300 0.016 0.000 1.020 36 V CB 0.105 31.935 31.823 0.013 0.000 0.657 36 V HN 0.461 8.663 8.190 0.020 0.000 0.453 37 E N 0.668 120.874 120.200 0.010 0.000 2.209 37 E HA -0.279 4.074 4.350 0.005 0.000 0.196 37 E C 0.296 176.901 176.600 0.008 0.000 0.993 37 E CA 2.483 58.887 56.400 0.007 0.000 0.819 37 E CB -0.287 29.416 29.700 0.006 0.000 0.745 37 E HN 0.156 8.522 8.360 0.011 0.000 0.477 38 K N -4.295 116.111 120.400 0.010 0.000 2.352 38 K HA 0.026 4.352 4.320 0.010 0.000 0.194 38 K C -0.869 175.741 176.600 0.016 0.000 1.038 38 K CA -0.142 56.151 56.287 0.011 0.000 1.023 38 K CB -0.075 32.431 32.500 0.010 0.000 0.840 38 K HN -0.178 8.052 8.250 0.011 0.027 0.519 39 K N -3.566 116.845 120.400 0.018 0.000 3.162 39 K HA -0.394 3.987 4.320 0.024 -0.047 0.268 39 K C -1.506 175.113 176.600 0.033 0.000 1.062 39 K CA 1.044 57.345 56.287 0.024 0.000 0.769 39 K CB -3.100 29.412 32.500 0.020 0.000 1.274 39 K HN -0.019 8.033 8.250 0.017 0.208 0.478 40 S N -3.437 112.283 115.700 0.033 0.000 2.667 40 S HA 0.240 4.742 4.470 0.053 0.000 0.292 40 S C -2.404 172.220 174.600 0.039 0.000 1.126 40 S CA -0.890 57.334 58.200 0.039 0.000 0.881 40 S CB 3.967 67.182 63.200 0.025 0.000 1.132 40 S HN -0.247 7.972 8.310 0.027 0.108 0.492 41 V N 1.308 121.245 119.914 0.038 0.000 2.655 41 V HA 0.332 4.604 4.120 0.022 -0.139 0.301 41 V C -2.176 173.874 176.094 -0.074 0.000 1.082 41 V CA -1.428 60.885 62.300 0.020 0.000 0.899 41 V CB 2.532 34.403 31.823 0.079 0.000 1.014 41 V HN 1.098 9.230 8.190 0.045 0.085 0.429 42 V N 8.887 128.753 119.914 -0.080 0.000 2.378 42 V HA 0.360 4.436 4.120 -0.277 -0.122 0.288 42 V C -1.406 174.622 176.094 -0.110 0.000 1.016 42 V CA -1.152 61.057 62.300 -0.151 0.000 0.840 42 V CB 1.572 33.338 31.823 -0.095 0.000 0.994 42 V HN 0.811 8.865 8.190 -0.027 0.120 0.431 43 V N 7.945 127.744 119.914 -0.192 0.000 2.604 43 V HA 0.702 5.079 4.120 0.030 -0.239 0.305 43 V C -0.707 175.367 176.094 -0.035 0.000 1.043 43 V CA -2.726 59.544 62.300 -0.049 0.000 0.888 43 V CB 3.439 35.268 31.823 0.012 0.000 0.995 43 V HN 0.443 8.306 8.190 -0.387 0.095 0.429 44 E N 5.208 125.425 120.200 0.029 0.000 2.175 44 E HA 0.278 4.525 4.350 -0.170 0.000 0.278 44 E C -1.429 175.211 176.600 0.066 0.000 0.969 44 E CA -1.126 55.251 56.400 -0.037 0.000 0.796 44 E CB 2.263 31.954 29.700 -0.015 0.000 1.104 44 E HN 0.252 8.559 8.360 0.089 0.107 0.395 45 F N 2.579 122.548 119.950 0.032 0.000 2.556 45 F HA 0.708 5.391 4.527 0.041 -0.132 0.314 45 F C -1.530 174.291 175.800 0.036 0.000 1.106 45 F CA -2.577 55.448 58.000 0.041 0.000 0.911 45 F CB 2.606 41.641 39.000 0.057 0.000 1.190 45 F HN -0.271 7.683 8.300 -0.576 0.000 0.448 46 D N 2.422 122.983 120.400 0.268 0.000 2.376 46 D HA -0.006 4.681 4.640 0.078 0.000 0.268 46 D C 1.160 177.622 176.300 0.269 0.000 1.252 46 D CA -0.209 53.895 54.000 0.173 0.000 1.041 46 D CB 1.710 42.575 40.800 0.109 0.000 1.109 46 D HN -0.062 8.333 8.370 0.254 0.128 0.552 47 A N -1.020 121.894 122.820 0.157 0.000 2.019 47 A HA -0.054 4.378 4.320 0.186 0.000 0.219 47 A C -1.046 176.608 177.584 0.117 0.000 1.164 47 A CA 2.653 54.776 52.037 0.143 0.000 0.644 47 A CB -1.947 17.103 19.000 0.085 0.000 0.805 47 A HN 0.455 8.669 8.150 0.106 0.000 0.449 48 P HA 0.088 4.532 4.420 0.040 0.000 0.256 48 P C -1.528 175.795 177.300 0.038 0.000 1.384 48 P CA -0.310 62.823 63.100 0.055 0.000 0.879 48 P CB 0.018 31.744 31.700 0.044 0.000 1.403 49 A N 0.553 123.406 122.820 0.055 0.000 2.470 49 A HA 0.309 4.590 4.320 -0.067 0.000 0.271 49 A C -2.218 175.173 177.584 -0.322 0.000 1.269 49 A CA -1.139 50.859 52.037 -0.065 0.000 0.828 49 A CB 2.492 21.508 19.000 0.026 0.000 1.374 49 A HN -0.614 7.521 8.150 0.137 0.097 0.454 50 T N -5.160 109.013 114.554 -0.635 0.000 2.927 50 T HA 0.149 3.598 4.350 -1.501 0.000 0.350 50 T C 0.121 174.425 174.700 -0.661 0.000 1.746 50 T CA -0.630 60.955 62.100 -0.857 0.000 1.081 50 T CB 2.049 70.706 68.868 -0.352 0.000 1.551 50 T HN -0.239 7.718 8.240 -0.471 0.000 0.489 51 Q N 1.024 120.502 119.800 -0.536 0.000 2.443 51 Q HA -0.325 4.055 4.340 0.066 0.000 0.213 51 Q C 0.825 176.743 176.000 -0.137 0.000 0.982 51 Q CA 2.634 58.378 55.803 -0.099 0.000 0.894 51 Q CB -0.117 28.696 28.738 0.126 0.000 0.947 51 Q HN 0.683 8.592 8.270 -0.602 0.000 0.480 52 D N -1.789 118.516 120.400 -0.159 0.000 2.354 52 D HA 0.012 4.583 4.640 -0.115 0.000 0.209 52 D C 1.102 177.348 176.300 -0.089 0.000 1.015 52 D CA 1.571 55.502 54.000 -0.115 0.000 0.867 52 D CB -0.318 40.425 40.800 -0.095 0.000 0.933 52 D HN 0.151 8.314 8.370 -0.209 0.082 0.520 53 L N 0.029 121.190 121.223 -0.103 0.000 2.221 53 L HA -0.086 4.229 4.340 -0.042 0.000 0.202 53 L C 1.550 178.416 176.870 -0.007 0.000 1.074 53 L CA 2.294 57.099 54.840 -0.058 0.000 0.795 53 L CB 0.631 42.641 42.059 -0.081 0.000 0.960 53 L HN 0.270 8.198 8.230 -0.159 0.207 0.458 54 I N -2.349 118.228 120.570 0.011 0.000 2.546 54 I HA -0.523 3.705 4.170 0.097 0.000 0.255 54 I C 1.688 177.847 176.117 0.071 0.000 1.163 54 I CA 3.790 65.145 61.300 0.091 0.000 1.457 54 I CB -0.504 37.617 38.000 0.201 0.000 1.092 54 I HN -0.316 7.877 8.210 -0.029 0.000 0.434 55 K N -0.379 120.020 120.400 -0.001 0.000 2.067 55 K HA -0.254 4.046 4.320 -0.033 0.000 0.203 55 K C 1.991 178.579 176.600 -0.021 0.000 1.048 55 K CA 3.565 59.824 56.287 -0.046 0.000 0.954 55 K CB -0.264 32.157 32.500 -0.131 0.000 0.737 55 K HN -0.417 7.787 8.250 -0.028 0.030 0.444 56 E N -0.584 119.607 120.200 -0.015 0.000 2.204 56 E HA -0.278 4.067 4.350 -0.009 0.000 0.195 56 E C 1.951 178.576 176.600 0.043 0.000 0.990 56 E CA 2.787 59.188 56.400 0.002 0.000 0.821 56 E CB -0.076 29.622 29.700 -0.003 0.000 0.750 56 E HN -0.545 7.799 8.360 -0.027 0.000 0.477 57 A N -1.304 121.562 122.820 0.075 0.000 1.887 57 A HA -0.103 4.348 4.320 0.217 0.000 0.210 57 A C 1.775 179.429 177.584 0.116 0.000 1.221 57 A CA 2.710 54.850 52.037 0.172 0.000 0.635 57 A CB -0.060 19.068 19.000 0.213 0.000 0.881 57 A HN -0.498 7.564 8.150 0.057 0.122 0.456 58 L N -2.751 118.515 121.223 0.072 0.000 2.093 58 L HA -0.227 4.103 4.340 -0.017 0.000 0.208 58 L C 1.494 178.341 176.870 -0.039 0.000 1.085 58 L CA 3.242 58.090 54.840 0.015 0.000 0.755 58 L CB -0.512 41.583 42.059 0.059 0.000 0.904 58 L HN 0.039 8.190 8.230 0.083 0.128 0.435 59 L N -4.808 116.401 121.223 -0.024 0.000 2.072 59 L HA 0.214 4.809 4.340 -0.042 -0.280 0.205 59 L C 2.310 179.148 176.870 -0.052 0.000 1.079 59 L CA 2.655 57.472 54.840 -0.039 0.000 0.752 59 L CB -0.741 41.297 42.059 -0.035 0.000 0.906 59 L HN 0.366 8.454 8.230 -0.005 0.139 0.436 60 D N -0.533 119.845 120.400 -0.038 0.000 2.312 60 D HA -0.162 4.458 4.640 -0.034 0.000 0.211 60 D C 0.835 177.054 176.300 -0.134 0.000 0.964 60 D CA 2.522 56.500 54.000 -0.038 0.000 0.877 60 D CB -0.463 40.357 40.800 0.032 0.000 0.924 60 D HN -0.459 7.904 8.370 -0.011 0.000 0.515 61 A N -2.765 119.903 122.820 -0.254 0.000 2.066 61 A HA -0.032 3.797 4.320 -0.819 0.000 0.218 61 A C 0.104 177.500 177.584 -0.314 0.000 1.157 61 A CA 0.857 52.565 52.037 -0.548 0.000 0.670 61 A CB 0.484 19.071 19.000 -0.688 0.000 0.804 61 A HN -0.264 7.618 8.150 -0.169 0.167 0.453 62 G N -3.715 104.980 108.800 -0.174 0.000 2.151 62 G HA2 -0.214 3.695 3.960 -0.084 0.000 0.140 62 G HA3 -0.214 3.677 3.960 -0.115 0.000 0.140 62 G C -1.252 173.603 174.900 -0.075 0.000 1.020 62 G CA -0.541 44.493 45.100 -0.110 0.000 0.688 62 G HN -0.569 7.480 8.290 -0.147 0.152 0.500 63 Q N -0.502 119.256 119.800 -0.070 0.000 2.351 63 Q HA 0.331 4.653 4.340 -0.029 0.000 0.273 63 Q C -1.687 174.298 176.000 -0.026 0.000 1.077 63 Q CA -1.602 54.179 55.803 -0.037 0.000 0.843 63 Q CB 2.789 31.512 28.738 -0.024 0.000 1.367 63 Q HN -0.316 7.902 8.270 -0.086 0.000 0.449 64 E N 2.924 123.117 120.200 -0.013 0.000 2.238 64 E HA 0.361 4.698 4.350 -0.022 0.000 0.267 64 E C -2.066 174.533 176.600 -0.001 0.000 0.887 64 E CA -1.183 55.209 56.400 -0.013 0.000 0.769 64 E CB 2.909 32.602 29.700 -0.013 0.000 1.187 64 E HN 0.295 8.651 8.360 -0.006 0.000 0.416 65 V N 2.511 122.417 119.914 -0.014 0.000 2.697 65 V HA 0.349 4.605 4.120 0.018 -0.124 0.300 65 V C -1.158 174.913 176.094 -0.039 0.000 1.115 65 V CA -1.955 60.341 62.300 -0.007 0.000 0.912 65 V CB 2.231 34.058 31.823 0.006 0.000 1.024 65 V HN 0.272 8.444 8.190 -0.030 0.000 0.431 66 V N 0.000 119.905 119.914 -0.016 0.000 2.409 66 V HA 0.000 4.095 4.120 -0.041 0.000 0.244 66 V CA 0.000 62.285 62.300 -0.025 0.000 1.235 66 V CB 0.000 31.820 31.823 -0.006 0.000 1.184 66 V HN 0.000 8.195 8.190 0.008 0.000 0.556