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 2d8u_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGHPM CKEHEDEKIN IYCLTCEVPT CSMCKVFGIH KACEVAPLQS DATA SEQUENCE VFQGQKTESG PSSG 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 0.244 1 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 1 G C 0.000 174.898 174.900 -0.004 0.000 0.946 1 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 2 S N -0.769 114.929 115.700 -0.004 0.000 3.171 2 S HA 0.275 4.743 4.470 -0.005 0.000 0.258 2 S C 0.600 175.196 174.600 -0.007 0.000 1.083 2 S CA 0.000 58.197 58.200 -0.005 0.000 0.801 2 S CB 1.079 64.276 63.200 -0.005 0.000 0.831 2 S HN -0.111 8.196 8.310 -0.005 0.000 0.462 3 S N 1.592 117.287 115.700 -0.007 0.000 2.681 3 S HA 0.235 4.698 4.470 -0.010 0.000 0.270 3 S C -0.738 173.856 174.600 -0.010 0.000 1.209 3 S CA -0.458 57.736 58.200 -0.009 0.000 0.988 3 S CB 1.041 64.236 63.200 -0.009 0.000 1.006 3 S HN -0.177 8.129 8.310 -0.006 0.000 0.558 4 G N 0.031 108.824 108.800 -0.013 0.000 2.338 4 G HA2 0.026 3.980 3.960 -0.011 0.000 0.295 4 G HA3 0.026 3.979 3.960 -0.012 0.000 0.295 4 G C -1.866 173.022 174.900 -0.019 0.000 1.461 4 G CA -0.496 44.596 45.100 -0.013 0.000 0.817 4 G HN -0.163 8.118 8.290 -0.014 0.000 0.556 5 S N 0.408 116.096 115.700 -0.019 0.000 2.565 5 S HA 0.141 4.594 4.470 -0.030 0.000 0.274 5 S C -0.438 174.142 174.600 -0.033 0.000 1.309 5 S CA 0.178 58.363 58.200 -0.026 0.000 1.043 5 S CB 0.615 63.803 63.200 -0.019 0.000 0.939 5 S HN 0.045 8.346 8.310 -0.014 0.000 0.504 6 S N 2.246 117.914 115.700 -0.053 0.000 2.572 6 S HA 0.187 4.628 4.470 -0.048 0.000 0.274 6 S C -0.458 174.070 174.600 -0.119 0.000 1.150 6 S CA 0.277 58.436 58.200 -0.068 0.000 0.944 6 S CB 0.999 64.160 63.200 -0.065 0.000 1.071 6 S HN 0.093 8.366 8.310 -0.061 0.000 0.479 7 G N 4.176 112.914 108.800 -0.104 0.000 2.568 7 G HA2 0.156 3.979 3.960 -0.229 0.000 0.293 7 G HA3 0.156 4.085 3.960 -0.051 0.000 0.293 7 G C -1.096 173.684 174.900 -0.200 0.000 1.347 7 G CA -0.455 44.556 45.100 -0.148 0.000 1.039 7 G HN 0.254 8.507 8.290 -0.061 0.000 0.523 8 H N 0.249 119.327 119.070 0.012 0.000 2.525 8 H HA 0.198 4.763 4.556 0.015 0.000 0.339 8 H C -1.419 173.922 175.328 0.022 0.000 1.109 8 H CA -1.664 54.394 56.048 0.016 0.000 1.352 8 H CB 0.991 30.762 29.762 0.014 0.000 1.461 8 H HN 0.019 8.339 8.280 0.066 0.000 0.533 9 P HA 0.076 4.539 4.420 0.072 0.000 0.271 9 P C -1.446 175.909 177.300 0.091 0.000 1.226 9 P CA -0.138 63.019 63.100 0.095 0.000 0.765 9 P CB 0.584 32.338 31.700 0.090 0.000 0.835 10 M N 2.484 122.127 119.600 0.072 0.000 2.363 10 M HA 0.077 4.596 4.480 0.064 0.000 0.343 10 M C 0.246 176.582 176.300 0.062 0.000 1.165 10 M CA -1.147 54.192 55.300 0.065 0.000 1.046 10 M CB 2.452 35.090 32.600 0.062 0.000 1.648 10 M HN -0.245 8.084 8.290 0.065 0.000 0.452 11 C N 6.192 125.533 119.300 0.068 0.000 2.465 11 C HA -0.264 4.228 4.460 0.053 0.000 0.402 11 C C 0.946 175.985 174.990 0.081 0.000 1.448 11 C CA 1.309 60.376 59.018 0.081 0.000 1.589 11 C CB 0.361 28.183 27.740 0.137 0.000 2.535 11 C HN 0.690 8.959 8.230 0.064 0.000 0.600 12 K N 5.748 126.185 120.400 0.063 0.000 2.026 12 K HA -0.284 4.059 4.320 0.039 0.000 0.208 12 K C 1.350 177.961 176.600 0.019 0.000 1.048 12 K CA 2.625 58.938 56.287 0.043 0.000 0.929 12 K CB 0.023 32.548 32.500 0.043 0.000 0.713 12 K HN 0.418 8.704 8.250 0.060 0.000 0.439 13 E N -2.216 117.988 120.200 0.007 0.000 2.023 13 E HA -0.195 4.089 4.350 -0.110 0.000 0.196 13 E C 0.654 177.117 176.600 -0.227 0.000 1.003 13 E CA 1.920 58.241 56.400 -0.132 0.000 0.809 13 E CB 0.341 29.924 29.700 -0.196 0.000 0.755 13 E HN 0.132 8.525 8.360 0.054 0.000 0.449 14 H N -1.314 117.776 119.070 0.034 0.000 2.818 14 H HA 0.090 4.663 4.556 0.028 0.000 0.269 14 H C -0.455 174.888 175.328 0.024 0.000 1.277 14 H CA -0.616 55.450 56.048 0.029 0.000 1.290 14 H CB -0.682 29.099 29.762 0.031 0.000 1.479 14 H HN -0.259 8.114 8.280 0.156 0.000 0.507 15 E N 2.504 122.757 120.200 0.088 0.000 2.114 15 E HA -0.368 4.017 4.350 0.058 0.000 0.199 15 E C 0.188 176.831 176.600 0.073 0.000 1.008 15 E CA 2.473 58.912 56.400 0.065 0.000 0.810 15 E CB 0.084 29.807 29.700 0.040 0.000 0.739 15 E HN -0.267 8.122 8.360 0.049 0.000 0.456 16 D N -4.293 116.158 120.400 0.084 0.000 2.485 16 D HA 0.059 4.732 4.640 0.054 0.000 0.256 16 D C -0.932 175.408 176.300 0.068 0.000 1.141 16 D CA -0.872 53.167 54.000 0.065 0.000 0.942 16 D CB -0.892 39.938 40.800 0.050 0.000 1.003 16 D HN -0.279 8.142 8.370 0.098 0.008 0.507 17 E N 1.381 121.617 120.200 0.060 0.000 2.367 17 E HA -0.033 4.317 4.350 0.000 0.000 0.292 17 E C -1.680 174.924 176.600 0.008 0.000 0.900 17 E CA -0.482 55.930 56.400 0.020 0.000 0.807 17 E CB 1.666 31.366 29.700 -0.000 0.000 1.337 17 E HN -0.396 8.002 8.360 0.063 0.000 0.394 18 K N 5.289 125.684 120.400 -0.009 0.000 2.419 18 K HA -0.064 4.252 4.320 -0.006 0.000 0.282 18 K C -0.086 176.500 176.600 -0.023 0.000 1.056 18 K CA -0.231 56.046 56.287 -0.017 0.000 1.035 18 K CB -0.495 31.987 32.500 -0.031 0.000 0.921 18 K HN 0.193 8.435 8.250 -0.013 0.000 0.472 19 I N 5.432 125.996 120.570 -0.010 0.000 2.826 19 I HA -0.193 3.971 4.170 -0.010 0.000 0.295 19 I C 0.056 176.163 176.117 -0.017 0.000 1.213 19 I CA 0.455 61.751 61.300 -0.005 0.000 1.436 19 I CB -0.371 37.643 38.000 0.023 0.000 1.348 19 I HN 0.246 8.457 8.210 0.002 0.000 0.570 20 N N 5.678 124.367 118.700 -0.019 0.000 2.571 20 N HA 0.204 4.931 4.740 -0.021 0.000 0.195 20 N C -0.743 174.767 175.510 -0.001 0.000 1.040 20 N CA 0.510 53.550 53.050 -0.018 0.000 0.890 20 N CB 1.136 39.606 38.487 -0.027 0.000 1.233 20 N HN 0.207 8.572 8.380 -0.025 0.000 0.435 21 I N -7.312 113.259 120.570 0.000 0.000 3.133 21 I HA 0.223 4.421 4.170 0.047 0.000 0.311 21 I C -2.373 173.788 176.117 0.073 0.000 1.072 21 I CA -1.879 59.437 61.300 0.027 0.000 1.015 21 I CB 3.194 41.189 38.000 -0.009 0.000 1.233 21 I HN -0.947 7.251 8.210 -0.019 0.000 0.473 22 Y N -0.556 119.718 120.300 -0.043 0.000 2.361 22 Y HA 0.348 4.867 4.550 -0.053 0.000 0.337 22 Y C -2.255 173.617 175.900 -0.047 0.000 0.965 22 Y CA -1.414 56.660 58.100 -0.042 0.000 1.091 22 Y CB 2.850 41.297 38.460 -0.022 0.000 1.182 22 Y HN -0.514 7.860 8.280 0.157 0.000 0.450 23 C N 6.754 125.601 119.300 -0.755 0.000 2.534 23 C HA 0.034 4.305 4.460 -0.314 0.000 0.385 23 C C -0.346 174.183 174.990 -0.769 0.000 1.264 23 C CA 0.451 59.120 59.018 -0.581 0.000 2.342 23 C CB 1.228 28.713 27.740 -0.426 0.000 2.564 23 C HN 0.307 8.084 8.230 -0.755 0.000 0.603 24 L N 4.162 125.219 121.223 -0.276 0.000 2.488 24 L HA 0.178 4.486 4.340 -0.053 0.000 0.186 24 L C 1.277 178.111 176.870 -0.060 0.000 1.124 24 L CA 2.053 56.838 54.840 -0.091 0.000 0.838 24 L CB 0.039 42.117 42.059 0.031 0.000 1.107 24 L HN 0.614 8.741 8.230 -0.172 0.000 0.494 25 T N 1.931 116.462 114.554 -0.038 0.000 2.481 25 T HA -0.475 3.873 4.350 -0.004 0.000 0.252 25 T C 1.223 175.914 174.700 -0.016 0.000 1.242 25 T CA 3.934 66.025 62.100 -0.014 0.000 1.170 25 T CB 0.137 69.003 68.868 -0.003 0.000 0.860 25 T HN 0.215 8.433 8.240 -0.037 0.000 0.422 26 C N -3.738 115.550 119.300 -0.019 0.000 2.468 26 C HA 0.095 4.555 4.460 0.000 0.000 0.277 26 C C -0.583 174.387 174.990 -0.033 0.000 1.400 26 C CA -1.506 57.507 59.018 -0.008 0.000 1.770 26 C CB 0.711 28.474 27.740 0.037 0.000 1.905 26 C HN 0.070 8.291 8.230 -0.014 0.000 0.519 27 E N -0.754 119.384 120.200 -0.103 0.000 2.305 27 E HA -0.351 4.053 4.350 -0.173 -0.158 0.242 27 E C -1.591 174.938 176.600 -0.117 0.000 1.143 27 E CA 0.421 56.766 56.400 -0.092 0.000 0.716 27 E CB -2.329 27.401 29.700 0.050 0.000 1.255 27 E HN 0.253 8.384 8.360 -0.143 0.143 0.391 28 V N -7.937 111.784 119.914 -0.322 0.000 2.668 28 V HA 0.587 4.690 4.120 -0.028 0.000 0.304 28 V C -2.751 173.155 176.094 -0.313 0.000 1.071 28 V CA -3.896 58.293 62.300 -0.184 0.000 0.894 28 V CB 2.831 34.607 31.823 -0.079 0.000 1.008 28 V HN -0.644 7.261 8.190 -0.475 0.000 0.425 29 P HA 0.170 4.652 4.420 0.103 0.000 0.264 29 P C -1.292 175.991 177.300 -0.029 0.000 1.537 29 P CA -0.111 63.039 63.100 0.084 0.000 1.189 29 P CB -1.592 30.258 31.700 0.250 0.000 1.687 30 T N 1.392 115.858 114.554 -0.147 0.000 2.950 30 T HA 0.197 4.500 4.350 -0.077 0.000 0.288 30 T C 0.060 174.692 174.700 -0.114 0.000 1.035 30 T CA -2.302 59.703 62.100 -0.158 0.000 1.028 30 T CB 2.430 71.075 68.868 -0.371 0.000 1.109 30 T HN -0.486 7.615 8.240 -0.232 0.000 0.514 31 C N 3.435 122.693 119.300 -0.070 0.000 2.776 31 C HA 0.147 4.575 4.460 -0.054 0.000 0.300 31 C C 0.012 174.951 174.990 -0.085 0.000 1.462 31 C CA -0.984 57.996 59.018 -0.064 0.000 2.246 31 C CB 0.507 28.203 27.740 -0.075 0.000 2.203 31 C HN 0.181 8.390 8.230 -0.035 0.000 0.701 32 S N -0.749 114.904 115.700 -0.079 0.000 2.456 32 S HA -0.064 4.337 4.470 -0.116 0.000 0.224 32 S C 2.054 176.568 174.600 -0.143 0.000 1.035 32 S CA 2.602 60.738 58.200 -0.107 0.000 0.940 32 S CB -0.287 62.858 63.200 -0.093 0.000 0.799 32 S HN 0.239 8.506 8.310 -0.072 0.000 0.508 33 M N 1.881 121.449 119.600 -0.053 0.000 2.202 33 M HA -0.216 4.294 4.480 0.051 0.000 0.262 33 M C 2.525 178.893 176.300 0.113 0.000 1.063 33 M CA 2.194 57.554 55.300 0.101 0.000 1.097 33 M CB -0.852 31.860 32.600 0.187 0.000 1.382 33 M HN 0.092 8.353 8.290 -0.049 0.000 0.413 34 C N -3.088 116.274 119.300 0.104 0.000 2.495 34 C HA -0.206 4.393 4.460 0.231 0.000 0.275 34 C C 0.950 176.004 174.990 0.107 0.000 1.392 34 C CA 2.497 61.617 59.018 0.171 0.000 1.766 34 C CB -1.982 25.884 27.740 0.210 0.000 1.933 34 C HN -0.199 8.035 8.230 0.052 0.027 0.519 35 K N 0.850 121.234 120.400 -0.026 0.000 2.166 35 K HA -0.012 4.451 4.320 0.078 -0.096 0.201 35 K C 1.802 178.316 176.600 -0.144 0.000 1.052 35 K CA 2.726 58.989 56.287 -0.041 0.000 0.969 35 K CB 0.671 33.118 32.500 -0.089 0.000 0.761 35 K HN -0.283 7.745 8.250 -0.079 0.174 0.459 36 V N -6.770 112.922 119.914 -0.371 0.000 3.125 36 V HA -0.043 3.872 4.120 -0.341 0.000 0.249 36 V C -0.323 175.420 176.094 -0.586 0.000 1.113 36 V CA 1.848 63.774 62.300 -0.623 0.000 1.106 36 V CB 1.004 32.169 31.823 -1.097 0.000 0.768 36 V HN 0.061 8.004 8.190 -0.411 0.000 0.468 37 F N -1.983 117.997 119.950 0.049 0.000 2.818 37 F HA 0.321 4.872 4.527 0.039 0.000 0.369 37 F C -0.557 175.284 175.800 0.069 0.000 1.327 37 F CA -1.754 56.277 58.000 0.051 0.000 1.211 37 F CB 0.171 39.202 39.000 0.050 0.000 1.036 37 F HN -0.208 7.753 8.300 -0.371 0.116 0.510 38 G N -0.243 108.647 108.800 0.150 0.000 2.871 38 G HA2 0.240 4.277 3.960 0.130 0.000 0.282 38 G HA3 0.240 4.351 3.960 0.159 -0.056 0.282 38 G C -1.322 173.615 174.900 0.062 0.000 1.212 38 G CA -0.819 44.358 45.100 0.128 0.000 0.812 38 G HN -0.954 7.384 8.290 0.080 0.000 0.547 39 I N -4.745 115.834 120.570 0.015 0.000 3.645 39 I HA 0.179 4.324 4.170 -0.043 0.000 0.300 39 I C 0.755 176.792 176.117 -0.133 0.000 1.260 39 I CA 0.564 61.815 61.300 -0.081 0.000 1.365 39 I CB 0.324 38.232 38.000 -0.152 0.000 1.077 39 I HN -0.078 8.159 8.210 0.044 0.000 0.439 40 H N 3.007 122.065 119.070 -0.019 0.000 3.775 40 H HA 0.030 4.564 4.556 -0.036 0.000 0.200 40 H C -0.233 175.068 175.328 -0.045 0.000 1.655 40 H CA 0.966 56.992 56.048 -0.036 0.000 1.359 40 H CB -2.733 27.002 29.762 -0.045 0.000 1.643 40 H HN -0.280 8.025 8.280 0.103 0.036 0.706 41 K N 0.151 120.563 120.400 0.020 0.000 2.190 41 K HA 0.182 4.503 4.320 0.000 0.000 0.202 41 K C 0.712 177.311 176.600 -0.001 0.000 1.045 41 K CA 1.622 57.911 56.287 0.003 0.000 0.976 41 K CB 0.914 33.410 32.500 -0.006 0.000 0.849 41 K HN 0.017 8.170 8.250 -0.020 0.085 0.468 42 A N -1.323 121.491 122.820 -0.009 0.000 2.067 42 A HA -0.036 4.280 4.320 -0.007 0.000 0.219 42 A C 0.537 178.120 177.584 -0.002 0.000 1.158 42 A CA 1.315 53.346 52.037 -0.009 0.000 0.661 42 A CB 0.003 18.992 19.000 -0.018 0.000 0.801 42 A HN -0.100 8.038 8.150 -0.021 0.000 0.452 43 C N -2.568 116.739 119.300 0.012 0.000 2.776 43 C HA -0.061 4.406 4.460 0.011 0.000 0.300 43 C C -0.156 174.838 174.990 0.006 0.000 1.462 43 C CA -0.246 58.785 59.018 0.021 0.000 2.246 43 C CB 0.258 28.045 27.740 0.079 0.000 2.203 43 C HN -0.084 8.118 8.230 0.017 0.038 0.701 44 E N 0.558 120.755 120.200 -0.006 0.000 2.325 44 E HA 0.233 4.580 4.350 -0.005 0.000 0.248 44 E C -1.410 175.178 176.600 -0.020 0.000 0.912 44 E CA -1.543 54.852 56.400 -0.007 0.000 0.782 44 E CB 0.012 29.714 29.700 0.003 0.000 1.264 44 E HN 0.027 8.379 8.360 -0.012 0.000 0.417 45 V N 0.795 120.694 119.914 -0.025 0.000 2.644 45 V HA 0.430 4.667 4.120 -0.054 -0.150 0.295 45 V C -1.175 174.930 176.094 0.018 0.000 1.053 45 V CA -2.233 60.050 62.300 -0.028 0.000 0.987 45 V CB 1.492 33.283 31.823 -0.053 0.000 1.006 45 V HN 0.231 8.408 8.190 -0.022 0.000 0.472 46 A N 2.277 125.135 122.820 0.064 0.000 2.435 46 A HA 0.640 4.993 4.320 0.055 0.000 0.296 46 A C -2.863 174.766 177.584 0.076 0.000 1.147 46 A CA -2.911 49.173 52.037 0.080 0.000 0.775 46 A CB 1.699 20.767 19.000 0.113 0.000 1.340 46 A HN 0.117 8.319 8.150 0.086 0.000 0.427 47 P HA 0.027 4.467 4.420 0.034 0.000 0.264 47 P C -0.518 176.811 177.300 0.048 0.000 1.537 47 P CA -0.445 62.682 63.100 0.045 0.000 1.189 47 P CB -0.801 30.921 31.700 0.038 0.000 1.687 48 L N 5.102 126.357 121.223 0.054 0.000 2.171 48 L HA -0.580 3.783 4.340 0.039 0.000 0.216 48 L C 1.174 178.051 176.870 0.013 0.000 1.084 48 L CA 2.760 57.623 54.840 0.039 0.000 0.771 48 L CB -0.257 41.828 42.059 0.044 0.000 0.890 48 L HN -0.124 8.142 8.230 0.059 0.000 0.437 49 Q N -2.792 117.017 119.800 0.015 0.000 2.065 49 Q HA -0.324 4.018 4.340 0.002 0.000 0.213 49 Q C 1.101 177.110 176.000 0.014 0.000 1.012 49 Q CA 2.627 58.436 55.803 0.010 0.000 0.876 49 Q CB 0.030 28.774 28.738 0.010 0.000 0.954 49 Q HN 0.022 8.268 8.270 0.019 0.035 0.413 50 S N -5.310 110.408 115.700 0.031 0.000 2.931 50 S HA 0.100 4.593 4.470 0.038 0.000 0.251 50 S C -0.336 174.301 174.600 0.061 0.000 1.078 50 S CA 0.975 59.206 58.200 0.052 0.000 0.835 50 S CB 3.241 66.487 63.200 0.076 0.000 0.798 50 S HN -0.290 8.042 8.310 0.036 0.000 0.495 51 V N 0.827 120.785 119.914 0.074 0.000 6.110 51 V HA -0.443 3.726 4.120 0.082 0.000 0.322 51 V C -1.741 174.403 176.094 0.083 0.000 0.518 51 V CA 0.559 62.898 62.300 0.064 0.000 0.655 51 V CB -1.541 30.277 31.823 -0.008 0.000 0.283 51 V HN -0.457 7.778 8.190 0.075 0.000 0.990 52 F N 0.912 120.860 119.950 -0.004 0.000 2.380 52 F HA 0.033 4.554 4.527 -0.010 0.000 0.325 52 F C -0.282 175.521 175.800 0.004 0.000 1.136 52 F CA -0.140 57.858 58.000 -0.004 0.000 1.171 52 F CB 1.396 40.394 39.000 -0.004 0.000 1.230 52 F HN -0.329 8.129 8.300 0.262 0.000 0.554 53 Q N 2.345 121.797 119.800 -0.581 0.000 2.379 53 Q HA -0.238 3.984 4.340 -0.196 0.000 0.320 53 Q C -0.391 175.651 176.000 0.070 0.000 1.153 53 Q CA 1.022 56.671 55.803 -0.257 0.000 0.993 53 Q CB 0.673 29.177 28.738 -0.391 0.000 1.265 53 Q HN 0.032 7.269 8.270 -1.721 0.000 0.423 54 G N -0.803 108.021 108.800 0.040 0.000 3.039 54 G HA2 -0.163 3.826 3.960 0.049 0.000 0.686 54 G HA3 -0.163 3.862 3.960 0.108 0.000 0.686 54 G C -2.196 172.743 174.900 0.065 0.000 1.066 54 G CA -0.838 44.305 45.100 0.071 0.000 0.774 54 G HN -0.155 8.132 8.290 -0.006 0.000 0.591 55 Q N -0.644 119.184 119.800 0.046 0.000 2.340 55 Q HA 0.004 4.371 4.340 0.045 0.000 0.249 55 Q C 0.000 176.024 176.000 0.040 0.000 0.957 55 Q CA -0.174 55.653 55.803 0.040 0.000 0.882 55 Q CB 0.749 29.503 28.738 0.027 0.000 1.235 55 Q HN 0.101 8.394 8.270 0.039 0.000 0.439 56 K N 2.211 122.633 120.400 0.037 0.000 3.084 56 K HA 0.254 4.591 4.320 0.028 0.000 0.210 56 K C -1.172 175.439 176.600 0.017 0.000 1.137 56 K CA -0.583 55.722 56.287 0.030 0.000 1.010 56 K CB -0.036 32.486 32.500 0.036 0.000 0.806 56 K HN 0.294 8.566 8.250 0.037 0.000 0.460 57 T N -2.580 111.982 114.554 0.013 0.000 2.842 57 T HA 0.281 4.631 4.350 -0.001 0.000 0.308 57 T C -0.753 173.948 174.700 0.002 0.000 1.041 57 T CA -0.362 61.740 62.100 0.003 0.000 0.964 57 T CB 0.798 69.666 68.868 -0.001 0.000 0.972 57 T HN -0.427 7.955 8.240 0.016 -0.132 0.460 58 E N 4.310 124.510 120.200 0.000 0.000 2.357 58 E HA -0.028 4.324 4.350 0.002 0.000 0.202 58 E C -0.421 176.178 176.600 -0.002 0.000 0.855 58 E CA -0.134 56.267 56.400 0.001 0.000 1.048 58 E CB 0.959 30.661 29.700 0.003 0.000 1.037 58 E HN 0.343 8.702 8.360 -0.002 0.000 0.499 59 S N 0.736 116.433 115.700 -0.005 0.000 2.510 59 S HA -0.022 4.447 4.470 -0.002 0.000 0.279 59 S C -0.688 173.904 174.600 -0.014 0.000 1.284 59 S CA 0.997 59.193 58.200 -0.007 0.000 1.059 59 S CB 0.139 63.335 63.200 -0.007 0.000 0.901 59 S HN -0.241 8.065 8.310 -0.005 0.000 0.491 60 G N 4.733 113.527 108.800 -0.009 0.000 3.448 60 G HA2 -0.161 3.795 3.960 -0.006 0.000 0.685 60 G HA3 -0.161 3.784 3.960 -0.025 0.000 0.685 60 G C -2.527 172.368 174.900 -0.007 0.000 1.151 60 G CA -1.259 43.834 45.100 -0.012 0.000 1.023 60 G HN -0.018 8.271 8.290 -0.002 0.000 0.499 61 P HA 0.183 4.604 4.420 0.000 0.000 0.272 61 P C -1.199 176.100 177.300 -0.002 0.000 1.223 61 P CA -0.669 62.432 63.100 0.001 0.000 0.784 61 P CB 1.079 32.781 31.700 0.005 0.000 0.923 62 S N 1.899 117.598 115.700 -0.002 0.000 2.442 62 S HA 0.111 4.578 4.470 -0.005 0.000 0.297 62 S C -0.377 174.221 174.600 -0.004 0.000 1.131 62 S CA -0.598 57.600 58.200 -0.004 0.000 1.092 62 S CB 0.932 64.129 63.200 -0.004 0.000 0.998 62 S HN -0.128 8.181 8.310 -0.001 0.000 0.478 63 S N 3.848 119.545 115.700 -0.006 0.000 2.654 63 S HA 0.119 4.587 4.470 -0.004 0.000 0.283 63 S C 0.941 175.535 174.600 -0.010 0.000 1.180 63 S CA -0.107 58.089 58.200 -0.006 0.000 1.021 63 S CB 1.180 64.376 63.200 -0.006 0.000 1.018 63 S HN 0.298 8.604 8.310 -0.008 0.000 0.532 64 G N 0.000 108.794 108.800 -0.010 0.000 5.446 64 G HA2 0.000 nan 3.960 nan 0.000 0.244 64 G HA3 0.000 3.953 3.960 -0.011 0.000 0.244 64 G CA 0.000 45.093 45.100 -0.012 0.000 0.502 64 G HN 0.000 8.286 8.290 -0.007 0.000 0.925