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 2csi_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGRRM VALYDYDPRE SSPNVDVEAE LTFCTGDIIT VFGEIDEDGF DATA SEQUENCE YYGELNGQKG LVPSNFLEEV SGPSSG 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 3.960 3.960 -0.000 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 0.949 116.648 115.700 -0.000 0.000 2.528 2 S HA 0.327 4.797 4.470 -0.000 0.000 0.277 2 S C 0.600 175.201 174.600 0.001 0.000 1.297 2 S CA -0.365 57.835 58.200 -0.000 0.000 1.052 2 S CB 1.059 64.258 63.200 -0.001 0.000 0.917 2 S HN -0.140 8.169 8.310 -0.001 0.000 0.492 3 S N 5.119 120.821 115.700 0.002 0.000 2.438 3 S HA 0.083 4.556 4.470 0.005 0.000 0.220 3 S C -0.343 174.261 174.600 0.007 0.000 1.045 3 S CA 0.175 58.378 58.200 0.005 0.000 0.940 3 S CB 0.661 63.864 63.200 0.004 0.000 0.863 3 S HN 0.504 8.815 8.310 0.002 0.000 0.539 4 G N 2.322 111.126 108.800 0.007 0.000 3.144 4 G HA2 -0.143 3.822 3.960 0.008 0.000 0.247 4 G HA3 -0.143 3.822 3.960 0.009 0.000 0.247 4 G C -0.615 174.296 174.900 0.019 0.000 0.899 4 G CA -0.230 44.876 45.100 0.010 0.000 0.822 4 G HN -0.072 8.221 8.290 0.005 0.000 0.362 5 S N 2.438 118.149 115.700 0.017 0.000 2.423 5 S HA -0.063 4.420 4.470 0.022 0.000 0.302 5 S C -0.163 174.463 174.600 0.043 0.000 1.143 5 S CA 0.208 58.421 58.200 0.022 0.000 1.080 5 S CB 0.072 63.276 63.200 0.008 0.000 1.081 5 S HN 0.025 8.343 8.310 0.012 0.000 0.522 6 S N 7.799 123.546 115.700 0.079 0.000 2.451 6 S HA 0.148 4.699 4.470 0.136 0.000 0.301 6 S C -0.665 174.061 174.600 0.211 0.000 1.116 6 S CA 0.026 58.325 58.200 0.166 0.000 1.093 6 S CB 1.320 64.635 63.200 0.192 0.000 1.017 6 S HN -0.192 8.162 8.310 0.073 0.000 0.482 7 G N 3.283 112.214 108.800 0.217 0.000 2.914 7 G HA2 -0.375 3.552 3.960 -0.066 0.000 0.254 7 G HA3 -0.375 3.322 3.960 -0.545 -0.064 0.254 7 G C -1.868 172.911 174.900 -0.202 0.000 1.449 7 G CA -0.012 45.024 45.100 -0.106 0.000 0.925 7 G HN 0.224 8.665 8.290 0.253 0.000 0.555 8 R N -1.575 118.729 120.500 -0.327 0.000 2.599 8 R HA 0.382 4.619 4.340 -0.173 0.000 0.295 8 R C -1.024 175.106 176.300 -0.284 0.000 0.963 8 R CA -1.479 54.474 56.100 -0.246 0.000 0.883 8 R CB 2.610 32.781 30.300 -0.215 0.000 1.171 8 R HN 0.068 8.065 8.270 -0.454 0.000 0.450 9 R N 4.729 125.110 120.500 -0.199 0.000 2.248 9 R HA 0.024 4.376 4.340 -0.220 -0.144 0.328 9 R C -0.412 175.787 176.300 -0.168 0.000 1.067 9 R CA 0.277 56.269 56.100 -0.181 0.000 0.924 9 R CB 0.066 30.295 30.300 -0.120 0.000 1.013 9 R HN 0.578 8.756 8.270 -0.154 0.000 0.454 10 M N 3.902 123.385 119.600 -0.195 0.000 2.472 10 M HA 0.231 4.743 4.480 -0.138 -0.115 0.331 10 M C -1.323 174.891 176.300 -0.144 0.000 1.170 10 M CA -0.634 54.565 55.300 -0.168 0.000 1.009 10 M CB 3.198 35.680 32.600 -0.197 0.000 1.672 10 M HN 0.841 8.881 8.290 -0.228 0.114 0.453 11 V N 2.032 121.884 119.914 -0.103 0.000 2.350 11 V HA 0.154 4.227 4.120 -0.078 0.000 0.276 11 V C -1.607 174.455 176.094 -0.055 0.000 1.028 11 V CA -2.023 60.231 62.300 -0.077 0.000 0.860 11 V CB 2.283 34.068 31.823 -0.063 0.000 0.990 11 V HN -0.196 7.939 8.190 -0.092 0.000 0.453 12 A N 8.485 131.293 122.820 -0.020 0.000 2.524 12 A HA -0.042 4.613 4.320 0.147 -0.247 0.271 12 A C 0.446 178.062 177.584 0.053 0.000 1.097 12 A CA 0.422 52.533 52.037 0.124 0.000 0.791 12 A CB -0.377 18.837 19.000 0.356 0.000 1.028 12 A HN 0.075 8.202 8.150 -0.037 0.000 0.518 13 L N 3.258 124.462 121.223 -0.032 0.000 2.141 13 L HA -0.214 3.888 4.340 -0.396 0.000 0.209 13 L C -0.151 176.244 176.870 -0.790 0.000 1.094 13 L CA 2.138 56.706 54.840 -0.453 0.000 0.763 13 L CB 0.322 42.066 42.059 -0.525 0.000 0.908 13 L HN -0.272 7.900 8.230 0.074 0.102 0.437 14 Y N -6.241 114.167 120.300 0.180 0.000 2.441 14 Y HA -0.022 4.607 4.550 0.131 0.000 0.334 14 Y C -1.178 174.932 175.900 0.350 0.000 1.061 14 Y CA -2.042 56.168 58.100 0.184 0.000 1.032 14 Y CB 2.550 41.035 38.460 0.042 0.000 1.266 14 Y HN -0.941 7.503 8.280 0.304 0.018 0.441 15 D N 3.103 123.716 120.400 0.355 0.000 2.583 15 D HA -0.290 4.425 4.640 0.215 0.053 0.232 15 D C -1.314 175.121 176.300 0.225 0.000 1.128 15 D CA 1.179 55.318 54.000 0.232 0.000 0.859 15 D CB 0.642 41.519 40.800 0.128 0.000 1.169 15 D HN 0.183 8.723 8.370 0.282 0.000 0.481 16 Y N 6.467 126.595 120.300 -0.285 0.000 2.528 16 Y HA 0.095 4.466 4.550 -0.299 0.000 0.335 16 Y C -2.517 173.120 175.900 -0.439 0.000 1.093 16 Y CA 0.044 57.816 58.100 -0.547 0.000 1.134 16 Y CB 3.543 41.227 38.460 -1.293 0.000 1.253 16 Y HN -0.177 7.953 8.280 -0.251 0.000 0.478 17 D N 2.534 122.149 120.400 -1.309 0.000 2.452 17 D HA 0.404 4.658 4.640 -0.644 0.000 0.226 17 D C -2.029 173.676 176.300 -0.991 0.000 1.366 17 D CA -1.445 52.037 54.000 -0.863 0.000 0.986 17 D CB 3.227 43.775 40.800 -0.420 0.000 1.420 17 D HN 0.053 7.243 8.370 -1.966 0.000 0.583 18 P HA 0.011 4.207 4.420 -0.372 0.000 0.239 18 P C -0.381 176.786 177.300 -0.222 0.000 1.184 18 P CA 0.983 63.859 63.100 -0.372 0.000 0.760 18 P CB 0.629 32.273 31.700 -0.093 0.000 0.884 19 R N -4.195 116.164 120.500 -0.236 0.000 2.290 19 R HA 0.012 4.285 4.340 -0.111 0.000 0.197 19 R C 0.555 176.777 176.300 -0.130 0.000 0.913 19 R CA 1.342 57.355 56.100 -0.145 0.000 1.040 19 R CB -0.147 30.080 30.300 -0.122 0.000 0.992 19 R HN 0.112 8.083 8.270 -0.312 0.112 0.500 20 E N -2.179 117.917 120.200 -0.172 0.000 2.905 20 E HA 0.030 4.329 4.350 -0.085 0.000 0.197 20 E C 0.632 177.169 176.600 -0.105 0.000 1.016 20 E CA 0.937 57.265 56.400 -0.121 0.000 1.307 20 E CB 2.211 31.843 29.700 -0.114 0.000 1.255 20 E HN -0.422 7.632 8.360 -0.257 0.152 0.527 21 S N -0.364 115.237 115.700 -0.166 0.000 2.348 21 S HA -0.155 4.310 4.470 -0.008 0.000 0.221 21 S C 0.522 175.118 174.600 -0.006 0.000 1.033 21 S CA 2.258 60.413 58.200 -0.075 0.000 1.010 21 S CB 0.570 63.697 63.200 -0.121 0.000 0.891 21 S HN -0.336 7.807 8.310 -0.279 0.000 0.442 22 S N 0.953 116.630 115.700 -0.038 0.000 2.562 22 S HA -0.003 4.542 4.470 0.126 0.000 0.281 22 S C -1.332 173.269 174.600 0.002 0.000 1.333 22 S CA -1.518 56.707 58.200 0.042 0.000 1.052 22 S CB 0.915 64.137 63.200 0.037 0.000 0.884 22 S HN -0.659 7.545 8.310 -0.177 0.000 0.506 23 P HA 0.074 4.495 4.420 0.003 0.000 0.244 23 P C -1.310 175.982 177.300 -0.014 0.000 1.211 23 P CA 0.253 63.355 63.100 0.005 0.000 0.760 23 P CB -0.031 31.679 31.700 0.017 0.000 0.961 24 N N -7.007 111.677 118.700 -0.027 0.000 2.806 24 N HA -0.365 4.348 4.740 -0.044 0.000 0.248 24 N C -1.281 174.207 175.510 -0.038 0.000 1.081 24 N CA 0.747 53.776 53.050 -0.036 0.000 0.680 24 N CB -1.722 36.746 38.487 -0.032 0.000 0.941 24 N HN 0.306 8.543 8.380 -0.026 0.128 0.554 25 V N -4.049 115.835 119.914 -0.050 0.000 2.257 25 V HA 0.241 4.335 4.120 -0.044 0.000 0.269 25 V C -0.317 175.730 176.094 -0.078 0.000 1.040 25 V CA -1.670 60.595 62.300 -0.058 0.000 0.813 25 V CB -1.146 30.639 31.823 -0.064 0.000 1.065 25 V HN -0.578 7.579 8.190 -0.055 0.000 0.457 26 D N 4.648 125.013 120.400 -0.059 0.000 2.945 26 D HA -0.342 4.271 4.640 -0.044 0.000 0.225 26 D C 1.129 177.388 176.300 -0.068 0.000 1.158 26 D CA 1.456 55.421 54.000 -0.059 0.000 0.805 26 D CB -0.352 40.408 40.800 -0.067 0.000 1.098 26 D HN 0.413 8.755 8.370 -0.046 0.000 0.426 27 V N -4.424 115.452 119.914 -0.063 0.000 2.527 27 V HA -0.395 3.819 4.120 -0.065 -0.133 0.255 27 V C 0.400 176.471 176.094 -0.039 0.000 1.081 27 V CA 2.616 64.883 62.300 -0.054 0.000 1.092 27 V CB -0.593 31.201 31.823 -0.048 0.000 0.673 27 V HN 0.114 8.235 8.190 -0.058 0.034 0.470 28 E N -1.565 118.614 120.200 -0.034 0.000 2.284 28 E HA -0.244 4.096 4.350 -0.016 0.000 0.200 28 E C 1.011 177.600 176.600 -0.018 0.000 1.008 28 E CA 2.175 58.562 56.400 -0.021 0.000 0.829 28 E CB -0.308 29.381 29.700 -0.018 0.000 0.744 28 E HN 0.140 8.435 8.360 -0.037 0.043 0.491 29 A N -2.498 120.299 122.820 -0.037 0.000 1.973 29 A HA 0.108 4.414 4.320 -0.023 0.000 0.210 29 A C -0.931 176.620 177.584 -0.056 0.000 1.200 29 A CA 1.011 53.020 52.037 -0.048 0.000 0.707 29 A CB 1.466 20.421 19.000 -0.076 0.000 0.862 29 A HN 0.011 7.957 8.150 -0.050 0.174 0.461 30 E N -2.210 117.958 120.200 -0.054 0.000 2.459 30 E HA -0.285 4.111 4.350 -0.050 -0.076 0.264 30 E C -0.485 176.157 176.600 0.069 0.000 1.055 30 E CA 0.907 57.303 56.400 -0.007 0.000 0.957 30 E CB 0.406 30.125 29.700 0.032 0.000 0.952 30 E HN -0.905 7.317 8.360 -0.064 0.100 0.448 31 L N 2.175 123.489 121.223 0.151 0.000 2.325 31 L HA 0.261 4.691 4.340 0.149 0.000 0.279 31 L C 0.059 177.109 176.870 0.298 0.000 1.054 31 L CA -0.741 54.231 54.840 0.220 0.000 0.804 31 L CB 1.589 43.804 42.059 0.259 0.000 1.200 31 L HN 0.192 8.519 8.230 0.161 0.000 0.436 32 T N 5.576 120.249 114.554 0.198 0.000 3.029 32 T HA 0.187 4.538 4.350 0.000 0.000 0.346 32 T C -0.916 173.857 174.700 0.122 0.000 1.211 32 T CA -0.569 61.574 62.100 0.072 0.000 1.009 32 T CB -0.342 68.522 68.868 -0.007 0.000 1.084 32 T HN 0.208 8.548 8.240 0.167 0.000 0.536 33 F N 4.120 124.162 119.950 0.153 0.000 2.525 33 F HA 0.393 4.971 4.527 0.086 0.000 0.346 33 F C -2.043 173.835 175.800 0.131 0.000 1.072 33 F CA -2.608 55.462 58.000 0.117 0.000 1.033 33 F CB 0.934 39.997 39.000 0.105 0.000 1.324 33 F HN -0.328 7.647 8.300 -0.542 0.000 0.491 34 C N -2.445 117.038 119.300 0.306 0.000 2.973 34 C HA 0.329 5.019 4.460 0.128 -0.153 0.329 34 C C -0.502 174.641 174.990 0.256 0.000 1.327 34 C CA -1.236 57.899 59.018 0.196 0.000 1.632 34 C CB 4.066 31.876 27.740 0.117 0.000 2.098 34 C HN 0.552 9.295 8.230 0.372 -0.290 0.469 35 T N 3.847 118.510 114.554 0.181 0.000 2.758 35 T HA -0.507 4.086 4.350 0.161 -0.146 0.281 35 T C 0.499 175.251 174.700 0.086 0.000 0.963 35 T CA 3.407 65.586 62.100 0.132 0.000 1.201 35 T CB -0.626 68.290 68.868 0.079 0.000 0.906 35 T HN 0.217 8.547 8.240 0.149 0.000 0.528 36 G N 8.167 117.010 108.800 0.072 0.000 2.313 36 G HA2 -0.362 3.599 3.960 0.002 0.000 0.215 36 G HA3 -0.362 3.616 3.960 0.030 0.000 0.215 36 G C -0.321 174.605 174.900 0.044 0.000 1.023 36 G CA -0.355 44.765 45.100 0.034 0.000 0.626 36 G HN 0.786 9.000 8.290 0.087 0.128 0.503 37 D N 3.539 123.996 120.400 0.095 0.000 2.520 37 D HA -0.055 4.622 4.640 0.061 0.000 0.243 37 D C -0.009 176.293 176.300 0.005 0.000 1.160 37 D CA 1.473 55.523 54.000 0.084 0.000 0.877 37 D CB 0.408 41.318 40.800 0.183 0.000 1.150 37 D HN -0.245 8.026 8.370 0.141 0.184 0.494 38 I N 2.953 123.509 120.570 -0.023 0.000 2.441 38 I HA 0.410 4.754 4.170 -0.098 -0.232 0.287 38 I C 0.510 176.563 176.117 -0.107 0.000 1.049 38 I CA -1.132 60.124 61.300 -0.074 0.000 1.381 38 I CB -0.007 37.960 38.000 -0.055 0.000 1.409 38 I HN 0.093 8.302 8.210 -0.002 0.000 0.523 39 I N 7.901 128.360 120.570 -0.185 0.000 2.466 39 I HA 0.205 4.292 4.170 -0.138 0.000 0.289 39 I C -0.566 175.405 176.117 -0.244 0.000 1.026 39 I CA -0.979 60.195 61.300 -0.211 0.000 1.078 39 I CB 3.761 41.557 38.000 -0.340 0.000 1.249 39 I HN 0.934 9.022 8.210 -0.204 0.000 0.429 40 T N 10.744 125.154 114.554 -0.241 0.000 2.782 40 T HA 0.219 4.512 4.350 -0.404 -0.186 0.298 40 T C -0.110 174.132 174.700 -0.764 0.000 0.944 40 T CA 0.651 62.490 62.100 -0.435 0.000 1.001 40 T CB -0.677 67.990 68.868 -0.336 0.000 0.932 40 T HN 0.027 8.177 8.240 -0.151 0.000 0.524 41 V N 4.632 124.128 119.914 -0.697 0.000 2.785 41 V HA 0.132 4.121 4.120 -0.407 -0.113 0.300 41 V C -2.460 173.124 176.094 -0.850 0.000 1.062 41 V CA -1.622 60.301 62.300 -0.628 0.000 1.029 41 V CB 0.382 31.874 31.823 -0.552 0.000 1.024 41 V HN 0.410 8.267 8.190 -0.556 0.000 0.477 42 F N 3.009 122.947 119.950 -0.020 0.000 2.518 42 F HA 0.312 4.807 4.527 -0.053 0.000 0.323 42 F C -0.355 175.462 175.800 0.028 0.000 1.129 42 F CA -0.987 57.001 58.000 -0.019 0.000 0.920 42 F CB 2.098 41.082 39.000 -0.027 0.000 1.160 42 F HN 0.571 8.794 8.300 0.068 0.117 0.440 43 G N 2.531 111.427 108.800 0.160 0.000 2.796 43 G HA2 -0.343 3.688 3.960 0.118 0.000 0.571 43 G HA3 -0.343 3.724 3.960 0.179 0.000 0.571 43 G C -1.769 173.251 174.900 0.201 0.000 1.370 43 G CA -0.992 44.201 45.100 0.155 0.000 0.856 43 G HN -0.044 8.317 8.290 0.119 0.000 0.538 44 E N -1.275 119.062 120.200 0.229 0.000 2.322 44 E HA 0.041 4.660 4.350 0.447 0.000 0.257 44 E C 0.265 177.087 176.600 0.370 0.000 1.155 44 E CA -0.864 55.735 56.400 0.331 0.000 0.936 44 E CB 0.961 30.767 29.700 0.178 0.000 1.130 44 E HN 0.023 8.485 8.360 0.170 0.000 0.465 45 I N 0.892 121.570 120.570 0.180 0.000 2.752 45 I HA -0.271 3.814 4.170 -0.427 -0.172 0.287 45 I C 0.549 176.654 176.117 -0.020 0.000 1.188 45 I CA 0.958 62.128 61.300 -0.216 0.000 1.427 45 I CB 0.230 37.981 38.000 -0.415 0.000 1.365 45 I HN 0.331 8.670 8.210 0.216 0.000 0.585 46 D N 6.654 127.059 120.400 0.009 0.000 2.411 46 D HA 0.077 4.762 4.640 0.076 0.000 0.251 46 D C 0.762 177.088 176.300 0.043 0.000 1.201 46 D CA -0.596 53.443 54.000 0.065 0.000 0.996 46 D CB 0.931 41.797 40.800 0.111 0.000 1.101 46 D HN -0.118 8.240 8.370 -0.021 0.000 0.504 47 E N -0.290 119.941 120.200 0.053 0.000 2.097 47 E HA -0.307 4.061 4.350 0.030 0.000 0.196 47 E C 0.830 177.462 176.600 0.053 0.000 1.000 47 E CA 2.543 58.968 56.400 0.042 0.000 0.804 47 E CB -0.389 29.335 29.700 0.041 0.000 0.740 47 E HN 0.240 8.636 8.360 0.060 0.000 0.454 48 D N -2.262 118.194 120.400 0.092 0.000 2.078 48 D HA -0.165 4.543 4.640 0.115 0.000 0.193 48 D C 0.509 176.897 176.300 0.146 0.000 0.990 48 D CA 2.352 56.443 54.000 0.152 0.000 0.827 48 D CB 0.126 41.058 40.800 0.221 0.000 0.975 48 D HN 0.047 8.464 8.370 0.092 0.008 0.451 49 G N -3.844 105.037 108.800 0.136 0.000 2.321 49 G HA2 -0.235 3.635 3.960 -0.151 0.000 0.219 49 G HA3 -0.235 3.624 3.960 -0.168 0.000 0.219 49 G C -1.894 172.793 174.900 -0.355 0.000 1.057 49 G CA -0.278 44.752 45.100 -0.117 0.000 0.849 49 G HN -0.247 8.163 8.290 0.200 0.000 0.520 50 F N -2.615 117.227 119.950 -0.179 0.000 2.654 50 F HA 0.278 4.688 4.527 -0.194 0.000 0.334 50 F C -1.947 173.724 175.800 -0.215 0.000 1.078 50 F CA -1.484 56.408 58.000 -0.179 0.000 0.986 50 F CB 3.485 42.429 39.000 -0.094 0.000 1.362 50 F HN -0.737 7.690 8.300 0.210 0.000 0.498 51 Y N -3.391 117.019 120.300 0.182 0.000 2.549 51 Y HA 0.205 4.841 4.550 0.143 0.000 0.339 51 Y C -1.681 174.303 175.900 0.141 0.000 1.053 51 Y CA -1.281 56.893 58.100 0.124 0.000 1.105 51 Y CB 3.939 42.420 38.460 0.036 0.000 1.258 51 Y HN 0.862 9.191 8.280 0.277 0.118 0.478 52 Y N 3.209 123.695 120.300 0.310 0.000 2.587 52 Y HA 0.567 5.427 4.550 0.196 -0.191 0.328 52 Y C -1.262 174.779 175.900 0.235 0.000 0.980 52 Y CA -1.685 56.553 58.100 0.230 0.000 1.272 52 Y CB 1.154 39.745 38.460 0.219 0.000 1.094 52 Y HN 0.752 9.376 8.280 0.573 0.000 0.503 53 G N 4.044 113.081 108.800 0.395 0.000 3.140 53 G HA2 0.567 4.765 3.960 0.291 0.000 0.271 53 G HA3 0.567 4.531 3.960 -0.022 -0.017 0.271 53 G C -3.040 172.060 174.900 0.334 0.000 1.370 53 G CA -1.643 43.604 45.100 0.244 0.000 1.014 53 G HN -0.290 8.148 8.290 0.247 0.000 0.541 54 E N -1.325 119.030 120.200 0.258 0.000 2.266 54 E HA 0.973 5.658 4.350 0.224 -0.201 0.268 54 E C -2.270 174.397 176.600 0.111 0.000 0.879 54 E CA -2.003 54.535 56.400 0.231 0.000 0.762 54 E CB 4.384 34.266 29.700 0.303 0.000 1.199 54 E HN -0.119 8.316 8.360 0.125 0.000 0.422 55 L N 3.437 124.721 121.223 0.102 0.000 2.445 55 L HA 0.515 4.887 4.340 0.054 0.000 0.262 55 L C -1.285 175.633 176.870 0.079 0.000 0.974 55 L CA -0.756 54.129 54.840 0.076 0.000 0.822 55 L CB 4.179 46.289 42.059 0.086 0.000 1.339 55 L HN 0.784 8.969 8.230 0.119 0.117 0.409 56 N N 5.363 124.102 118.700 0.065 0.000 2.693 56 N HA -0.326 4.443 4.740 0.050 0.000 0.250 56 N C -0.120 175.425 175.510 0.058 0.000 1.033 56 N CA 0.782 53.867 53.050 0.058 0.000 0.747 56 N CB -1.683 36.840 38.487 0.060 0.000 0.964 56 N HN 0.811 9.225 8.380 0.057 0.000 0.540 57 G N -5.358 103.479 108.800 0.063 0.000 2.225 57 G HA2 -0.516 3.483 3.960 0.065 0.000 0.264 57 G HA3 -0.516 3.474 3.960 0.050 0.000 0.264 57 G C -1.485 173.456 174.900 0.068 0.000 1.060 57 G CA 0.086 45.222 45.100 0.061 0.000 0.833 57 G HN 0.299 8.607 8.290 0.068 0.022 0.498 58 Q N -1.065 118.786 119.800 0.086 0.000 2.274 58 Q HA 0.114 4.503 4.340 0.081 0.000 0.268 58 Q C -1.287 174.788 176.000 0.125 0.000 1.015 58 Q CA -1.144 54.714 55.803 0.091 0.000 0.775 58 Q CB 3.806 32.593 28.738 0.081 0.000 1.256 58 Q HN -0.013 8.280 8.270 0.093 0.033 0.442 59 K N 5.467 125.953 120.400 0.143 0.000 2.227 59 K HA 0.461 5.103 4.320 0.267 -0.162 0.280 59 K C -0.504 176.192 176.600 0.160 0.000 1.041 59 K CA -0.502 55.923 56.287 0.230 0.000 0.905 59 K CB 1.322 33.992 32.500 0.283 0.000 1.068 59 K HN 0.445 8.766 8.250 0.119 0.000 0.470 60 G N 2.308 111.144 108.800 0.061 0.000 2.694 60 G HA2 0.426 4.217 3.960 -0.264 0.000 0.246 60 G HA3 0.426 4.496 3.960 -0.070 -0.152 0.246 60 G C -3.029 171.621 174.900 -0.417 0.000 1.205 60 G CA 0.086 45.074 45.100 -0.188 0.000 0.891 60 G HN 0.142 8.523 8.290 0.151 0.000 0.515 61 L N -0.649 120.427 121.223 -0.245 0.000 2.333 61 L HA 1.045 5.478 4.340 -0.200 -0.213 0.269 61 L C -0.938 175.967 176.870 0.057 0.000 1.010 61 L CA -1.743 53.002 54.840 -0.158 0.000 0.818 61 L CB 4.119 46.044 42.059 -0.223 0.000 1.306 61 L HN -0.416 7.723 8.230 -0.151 0.000 0.430 62 V N -6.215 113.790 119.914 0.152 0.000 2.733 62 V HA 0.634 4.866 4.120 0.187 0.000 0.306 62 V C -2.793 173.389 176.094 0.148 0.000 1.084 62 V CA -3.841 58.555 62.300 0.160 0.000 0.905 62 V CB 2.692 34.511 31.823 -0.007 0.000 1.010 62 V HN 1.012 9.202 8.190 0.181 0.108 0.424 63 P HA 0.275 4.388 4.420 -0.512 0.000 0.270 63 P C 0.311 177.637 177.300 0.042 0.000 1.242 63 P CA -0.325 62.636 63.100 -0.231 0.000 0.768 63 P CB 0.366 31.764 31.700 -0.504 0.000 0.820 64 S N 5.031 120.714 115.700 -0.029 0.000 2.469 64 S HA -0.328 4.318 4.470 0.293 0.000 0.238 64 S C 1.277 175.963 174.600 0.144 0.000 0.998 64 S CA 2.653 60.932 58.200 0.131 0.000 0.957 64 S CB -0.237 62.950 63.200 -0.022 0.000 0.764 64 S HN 0.507 8.669 8.310 -0.248 0.000 0.514 65 N N -1.108 117.687 118.700 0.159 0.000 2.521 65 N HA -0.104 4.663 4.740 0.044 0.000 0.188 65 N C -0.040 175.542 175.510 0.120 0.000 1.146 65 N CA 2.012 55.141 53.050 0.131 0.000 0.893 65 N CB -0.097 38.444 38.487 0.091 0.000 0.975 65 N HN 0.291 8.678 8.380 0.098 0.052 0.451 66 F N -3.430 116.608 119.950 0.146 0.000 2.815 66 F HA 0.223 4.998 4.527 0.413 0.000 0.323 66 F C -1.993 173.942 175.800 0.226 0.000 1.151 66 F CA -0.979 57.203 58.000 0.303 0.000 1.191 66 F CB 0.559 39.800 39.000 0.402 0.000 1.069 66 F HN -0.187 8.203 8.300 0.498 0.209 0.514 67 L N -3.866 117.496 121.223 0.232 0.000 2.409 67 L HA 0.462 4.990 4.340 0.047 -0.160 0.255 67 L C -1.141 175.751 176.870 0.037 0.000 1.027 67 L CA -1.467 53.417 54.840 0.073 0.000 0.834 67 L CB 3.895 45.946 42.059 -0.012 0.000 1.426 67 L HN -0.876 7.486 8.230 0.220 0.000 0.411 68 E N -0.001 120.187 120.200 -0.020 0.000 2.294 68 E HA 0.180 4.528 4.350 -0.003 0.000 0.272 68 E C -0.869 175.699 176.600 -0.053 0.000 0.896 68 E CA -1.702 54.683 56.400 -0.025 0.000 0.802 68 E CB 3.140 32.821 29.700 -0.032 0.000 1.267 68 E HN -0.201 8.209 8.360 -0.048 -0.078 0.406 69 E N 8.340 128.508 120.200 -0.054 0.000 2.905 69 E HA -0.325 3.963 4.350 -0.103 0.000 0.240 69 E C -0.784 175.778 176.600 -0.063 0.000 0.990 69 E CA 0.988 57.344 56.400 -0.073 0.000 0.954 69 E CB 0.090 29.753 29.700 -0.061 0.000 0.908 69 E HN 0.477 8.816 8.360 -0.035 0.000 0.532 70 V N 7.549 127.419 119.914 -0.074 0.000 2.529 70 V HA -0.182 3.905 4.120 -0.054 0.000 0.292 70 V C -0.339 175.726 176.094 -0.050 0.000 1.028 70 V CA 1.452 63.716 62.300 -0.060 0.000 1.074 70 V CB -0.518 31.266 31.823 -0.065 0.000 0.958 70 V HN -0.379 7.756 8.190 -0.092 0.000 0.481 71 S N 7.936 123.613 115.700 -0.039 0.000 2.775 71 S HA 0.104 4.554 4.470 -0.033 0.000 0.277 71 S C -0.733 173.851 174.600 -0.026 0.000 1.156 71 S CA -0.433 57.748 58.200 -0.032 0.000 1.081 71 S CB 0.434 63.617 63.200 -0.028 0.000 1.054 71 S HN 0.016 8.303 8.310 -0.038 0.000 0.482 72 G N 3.573 112.358 108.800 -0.024 0.000 2.524 72 G HA2 0.362 4.311 3.960 -0.019 0.000 0.310 72 G HA3 0.362 4.310 3.960 -0.020 0.000 0.310 72 G C -2.277 172.613 174.900 -0.017 0.000 1.279 72 G CA -1.306 43.782 45.100 -0.020 0.000 0.974 72 G HN 0.099 8.374 8.290 -0.026 0.000 0.484 73 P HA 0.033 4.446 4.420 -0.011 0.000 0.259 73 P C -0.863 176.430 177.300 -0.011 0.000 1.635 73 P CA -0.536 62.557 63.100 -0.012 0.000 1.199 73 P CB -0.347 31.347 31.700 -0.010 0.000 1.850 74 S N 2.886 118.579 115.700 -0.011 0.000 2.506 74 S HA -0.092 4.372 4.470 -0.010 0.000 0.291 74 S C -0.185 174.410 174.600 -0.008 0.000 1.230 74 S CA 0.711 58.905 58.200 -0.010 0.000 1.107 74 S CB 0.280 63.473 63.200 -0.011 0.000 0.942 74 S HN -0.144 8.139 8.310 -0.012 0.020 0.502 75 S N 7.222 122.917 115.700 -0.007 0.000 2.622 75 S HA 0.304 4.770 4.470 -0.006 0.000 0.283 75 S C -0.688 173.909 174.600 -0.005 0.000 1.197 75 S CA -0.357 57.839 58.200 -0.006 0.000 1.146 75 S CB 0.417 63.613 63.200 -0.006 0.000 1.007 75 S HN 0.281 8.587 8.310 -0.008 0.000 0.478 76 G N 0.000 108.797 108.800 -0.005 0.000 5.446 76 G HA2 0.000 nan 3.960 nan 0.000 0.244 76 G HA3 0.000 3.957 3.960 -0.004 0.000 0.244 76 G CA 0.000 45.097 45.100 -0.004 0.000 0.502 76 G HN 0.000 8.287 8.290 -0.005 0.000 0.925