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 2dm1_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGGTA VARYNFAARD MRELSLREGD VVRIYSRIGG DQGWWKGETN DATA SEQUENCE GRIGWFPSTY VEEEGIQSGP SSG 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 3.961 3.960 0.001 0.000 0.000 1 G C 0.000 174.901 174.900 0.001 0.000 0.000 1 G CA 0.000 45.100 45.100 0.000 0.000 0.000 2 S N 1.563 117.264 115.700 0.002 0.000 3.614 2 S HA -0.186 4.285 4.470 0.003 0.000 0.360 2 S C -1.321 173.280 174.600 0.001 0.000 1.023 2 S CA 0.206 58.407 58.200 0.002 0.000 1.114 2 S CB 0.042 63.242 63.200 -0.000 0.000 0.907 2 S HN -0.082 8.229 8.310 0.003 0.000 0.470 3 S N -0.055 115.647 115.700 0.004 0.000 2.536 3 S HA 0.270 4.740 4.470 0.001 0.000 0.298 3 S C -0.411 174.193 174.600 0.006 0.000 1.083 3 S CA -0.156 58.046 58.200 0.003 0.000 0.995 3 S CB 1.010 64.212 63.200 0.003 0.000 1.058 3 S HN -0.350 7.959 8.310 0.006 0.005 0.488 4 G N 1.787 110.588 108.800 0.003 0.000 2.660 4 G HA2 0.304 4.269 3.960 0.009 0.000 0.290 4 G HA3 0.304 4.263 3.960 -0.001 0.000 0.290 4 G C -2.306 172.593 174.900 -0.001 0.000 1.432 4 G CA 0.098 45.200 45.100 0.003 0.000 0.807 4 G HN -0.106 8.185 8.290 0.000 0.000 0.485 5 S N -1.291 114.407 115.700 -0.002 0.000 2.697 5 S HA 0.243 4.710 4.470 -0.005 0.000 0.289 5 S C -0.327 174.267 174.600 -0.010 0.000 1.149 5 S CA -0.589 57.608 58.200 -0.005 0.000 0.850 5 S CB 2.097 65.296 63.200 -0.002 0.000 1.151 5 S HN -0.068 8.241 8.310 -0.001 0.000 0.491 6 S N 1.015 116.709 115.700 -0.010 0.000 2.610 6 S HA -0.025 4.435 4.470 -0.016 0.000 0.273 6 S C 0.216 174.807 174.600 -0.015 0.000 1.274 6 S CA 0.305 58.498 58.200 -0.013 0.000 1.023 6 S CB 0.366 63.560 63.200 -0.010 0.000 0.962 6 S HN 0.248 8.554 8.310 -0.008 0.000 0.523 7 G N 1.768 110.556 108.800 -0.020 0.000 2.421 7 G HA2 -0.094 3.852 3.960 -0.023 0.000 0.360 7 G HA3 -0.094 3.853 3.960 -0.021 0.000 0.360 7 G C -0.629 174.247 174.900 -0.041 0.000 1.219 7 G CA 0.125 45.210 45.100 -0.025 0.000 1.257 7 G HN 0.625 8.903 8.290 -0.020 0.000 0.609 8 G N 4.092 112.862 108.800 -0.049 0.000 2.270 8 G HA2 -0.372 3.531 3.960 -0.096 0.000 0.224 8 G HA3 -0.372 3.528 3.960 -0.100 0.000 0.224 8 G C -1.276 173.581 174.900 -0.072 0.000 1.079 8 G CA -0.189 44.861 45.100 -0.082 0.000 0.807 8 G HN 0.506 8.775 8.290 -0.036 0.000 0.492 9 T N -3.036 111.500 114.554 -0.030 0.000 2.863 9 T HA 0.950 5.461 4.350 -0.025 -0.176 0.285 9 T C -1.960 172.769 174.700 0.047 0.000 1.009 9 T CA -2.531 59.563 62.100 -0.010 0.000 0.989 9 T CB 2.588 71.440 68.868 -0.026 0.000 1.004 9 T HN -0.531 7.696 8.240 -0.020 0.000 0.455 10 A N 2.657 125.533 122.820 0.093 0.000 2.374 10 A HA 0.639 5.191 4.320 0.118 -0.161 0.317 10 A C -2.865 174.771 177.584 0.086 0.000 1.094 10 A CA -2.382 49.743 52.037 0.145 0.000 0.765 10 A CB 3.517 22.706 19.000 0.315 0.000 1.268 10 A HN 0.975 9.168 8.150 0.072 0.000 0.438 11 V N 2.039 121.990 119.914 0.062 0.000 2.357 11 V HA 0.348 4.622 4.120 0.013 -0.146 0.284 11 V C -1.374 174.732 176.094 0.020 0.000 1.018 11 V CA -2.612 59.701 62.300 0.021 0.000 0.841 11 V CB 2.629 34.446 31.823 -0.009 0.000 0.991 11 V HN -0.173 8.056 8.190 0.065 0.000 0.437 12 A N 9.213 132.056 122.820 0.038 0.000 2.500 12 A HA -0.042 4.493 4.320 0.109 -0.150 0.285 12 A C -0.357 177.196 177.584 -0.051 0.000 1.183 12 A CA 0.579 52.654 52.037 0.062 0.000 0.851 12 A CB -0.193 18.879 19.000 0.119 0.000 1.091 12 A HN 0.209 8.378 8.150 0.032 0.000 0.521 13 R N 3.528 123.899 120.500 -0.214 0.000 2.307 13 R HA -0.078 4.042 4.340 -0.366 0.000 0.199 13 R C -0.282 175.502 176.300 -0.860 0.000 1.000 13 R CA 0.331 56.080 56.100 -0.586 0.000 1.023 13 R CB 0.312 30.102 30.300 -0.850 0.000 0.908 13 R HN -0.143 8.040 8.270 -0.146 0.000 0.473 14 Y N -3.286 117.071 120.300 0.095 0.000 2.479 14 Y HA -0.032 4.572 4.550 0.090 0.000 0.338 14 Y C -1.820 174.229 175.900 0.249 0.000 1.055 14 Y CA -1.630 56.549 58.100 0.132 0.000 1.023 14 Y CB 2.212 40.708 38.460 0.059 0.000 1.287 14 Y HN -0.862 7.354 8.280 0.017 0.074 0.447 15 N N 2.126 121.030 118.700 0.340 0.000 2.454 15 N HA -0.240 4.755 4.740 0.235 -0.114 0.260 15 N C -1.031 174.704 175.510 0.374 0.000 1.218 15 N CA 0.249 53.464 53.050 0.275 0.000 0.904 15 N CB 0.329 38.919 38.487 0.171 0.000 1.065 15 N HN -0.060 8.643 8.380 0.297 -0.145 0.462 16 F N 3.790 123.813 119.950 0.121 0.000 2.579 16 F HA 0.269 4.808 4.527 0.020 0.000 0.325 16 F C -2.319 173.484 175.800 0.005 0.000 1.162 16 F CA -0.712 57.292 58.000 0.008 0.000 0.946 16 F CB 3.285 42.171 39.000 -0.190 0.000 1.211 16 F HN 0.324 8.797 8.300 0.289 0.000 0.447 17 A N 7.982 130.396 122.820 -0.677 0.000 2.276 17 A HA 0.139 4.195 4.320 -0.440 0.000 0.300 17 A C -1.476 175.536 177.584 -0.953 0.000 1.235 17 A CA -1.239 50.431 52.037 -0.611 0.000 0.867 17 A CB 0.435 19.271 19.000 -0.273 0.000 1.137 17 A HN 0.313 8.210 8.150 -0.422 0.000 0.527 18 A N 4.582 126.989 122.820 -0.689 0.000 2.492 18 A HA -0.087 3.938 4.320 -0.492 0.000 0.254 18 A C -0.004 177.479 177.584 -0.169 0.000 1.091 18 A CA 0.609 52.421 52.037 -0.375 0.000 0.768 18 A CB 0.461 19.430 19.000 -0.052 0.000 1.028 18 A HN -0.123 7.749 8.150 -0.463 0.000 0.498 19 R N 1.943 122.403 120.500 -0.066 0.000 2.105 19 R HA -0.035 4.277 4.340 -0.047 0.000 0.214 19 R C 0.469 176.776 176.300 0.012 0.000 1.091 19 R CA 0.676 56.764 56.100 -0.020 0.000 1.007 19 R CB 0.460 30.768 30.300 0.013 0.000 0.912 19 R HN 0.334 8.604 8.270 0.000 0.000 0.450 20 D N -0.652 119.776 120.400 0.045 0.000 2.175 20 D HA 0.121 4.777 4.640 0.027 0.000 0.248 20 D C 1.359 177.699 176.300 0.067 0.000 1.047 20 D CA -0.901 53.125 54.000 0.044 0.000 0.883 20 D CB 2.280 43.099 40.800 0.031 0.000 1.180 20 D HN -0.439 8.232 8.370 0.078 -0.254 0.438 21 M N 2.910 122.542 119.600 0.053 0.000 2.337 21 M HA -0.288 4.224 4.480 0.054 0.000 0.261 21 M C 0.024 176.385 176.300 0.102 0.000 1.067 21 M CA 2.539 57.877 55.300 0.062 0.000 1.074 21 M CB -0.699 31.929 32.600 0.046 0.000 1.395 21 M HN 0.462 8.774 8.290 0.038 0.000 0.431 22 R N -2.109 118.468 120.500 0.129 0.000 2.073 22 R HA -0.130 4.334 4.340 0.208 0.000 0.229 22 R C 1.072 177.557 176.300 0.309 0.000 1.120 22 R CA 1.616 57.849 56.100 0.221 0.000 0.967 22 R CB 0.354 30.787 30.300 0.221 0.000 0.862 22 R HN -0.738 7.723 8.270 0.098 -0.133 0.436 23 E N -1.604 118.762 120.200 0.277 0.000 2.428 23 E HA -0.054 4.855 4.350 0.534 -0.239 0.257 23 E C 0.025 176.834 176.600 0.347 0.000 1.197 23 E CA 0.715 57.356 56.400 0.403 0.000 0.974 23 E CB 0.756 30.716 29.700 0.434 0.000 0.976 23 E HN -0.538 7.843 8.360 0.196 0.097 0.463 24 L N 1.183 122.680 121.223 0.456 0.000 2.333 24 L HA 0.341 4.800 4.340 0.197 0.000 0.280 24 L C -1.135 175.934 176.870 0.333 0.000 1.004 24 L CA -1.026 53.998 54.840 0.308 0.000 0.820 24 L CB 3.516 45.722 42.059 0.246 0.000 1.247 24 L HN -0.120 8.428 8.230 0.651 0.072 0.416 25 S N 3.914 119.700 115.700 0.143 0.000 2.549 25 S HA 0.007 4.555 4.470 -0.046 -0.105 0.283 25 S C -0.826 173.857 174.600 0.138 0.000 1.320 25 S CA 1.403 59.639 58.200 0.061 0.000 1.058 25 S CB 0.602 63.792 63.200 -0.017 0.000 0.882 25 S HN 0.157 8.525 8.310 0.096 0.000 0.498 26 L N 4.194 125.549 121.223 0.220 0.000 2.346 26 L HA 0.356 4.768 4.340 0.119 0.000 0.276 26 L C -1.780 175.179 176.870 0.148 0.000 1.006 26 L CA -1.046 53.921 54.840 0.211 0.000 0.817 26 L CB 3.555 45.821 42.059 0.346 0.000 1.272 26 L HN 0.900 9.251 8.230 0.201 0.000 0.421 27 R N 2.207 122.761 120.500 0.090 0.000 2.599 27 R HA 0.209 4.601 4.340 0.086 0.000 0.295 27 R C -1.501 174.835 176.300 0.059 0.000 0.963 27 R CA -1.944 54.198 56.100 0.069 0.000 0.883 27 R CB 3.115 33.436 30.300 0.036 0.000 1.171 27 R HN 0.424 8.823 8.270 0.065 -0.090 0.450 28 E N 4.369 124.605 120.200 0.060 0.000 2.757 28 E HA -0.492 4.082 4.350 0.021 -0.211 0.238 28 E C 0.479 177.082 176.600 0.006 0.000 1.057 28 E CA 1.752 58.169 56.400 0.028 0.000 0.952 28 E CB -0.970 28.747 29.700 0.028 0.000 0.934 28 E HN 0.456 8.860 8.360 0.073 0.000 0.518 29 G N 5.543 114.339 108.800 -0.008 0.000 2.138 29 G HA2 -0.425 3.522 3.960 -0.023 0.000 0.193 29 G HA3 -0.425 3.528 3.960 -0.012 0.000 0.193 29 G C -0.838 174.056 174.900 -0.011 0.000 0.998 29 G CA -0.390 44.702 45.100 -0.014 0.000 0.668 29 G HN 0.185 8.469 8.290 -0.011 0.000 0.516 30 D N 1.271 121.667 120.400 -0.006 0.000 2.373 30 D HA 0.310 4.937 4.640 -0.022 0.000 0.227 30 D C -0.573 175.704 176.300 -0.037 0.000 1.091 30 D CA -0.796 53.192 54.000 -0.019 0.000 0.840 30 D CB 1.171 41.964 40.800 -0.013 0.000 1.060 30 D HN -0.140 8.233 8.370 0.004 0.000 0.502 31 V N 4.266 124.153 119.914 -0.046 0.000 2.715 31 V HA 0.089 4.356 4.120 -0.038 -0.170 0.299 31 V C -0.213 175.813 176.094 -0.112 0.000 1.054 31 V CA 0.868 63.133 62.300 -0.057 0.000 1.077 31 V CB 0.728 32.524 31.823 -0.045 0.000 0.972 31 V HN 0.291 8.457 8.190 -0.039 0.000 0.484 32 V N 4.356 124.190 119.914 -0.133 0.000 2.686 32 V HA 0.252 4.205 4.120 -0.279 0.000 0.306 32 V C -1.440 174.544 176.094 -0.184 0.000 1.065 32 V CA -1.943 60.200 62.300 -0.262 0.000 0.894 32 V CB 3.091 34.561 31.823 -0.588 0.000 1.004 32 V HN 0.596 8.744 8.190 -0.070 0.000 0.424 33 R N 5.351 125.681 120.500 -0.283 0.000 2.459 33 R HA 0.209 4.547 4.340 -0.201 -0.119 0.281 33 R C -0.843 175.219 176.300 -0.397 0.000 1.050 33 R CA -0.906 54.990 56.100 -0.340 0.000 1.055 33 R CB 1.467 31.485 30.300 -0.469 0.000 1.045 33 R HN -0.124 7.947 8.270 -0.331 0.000 0.495 34 I N 1.787 122.191 120.570 -0.276 0.000 2.287 34 I HA -0.144 3.976 4.170 -0.083 0.000 0.290 34 I C -0.696 175.297 176.117 -0.205 0.000 1.069 34 I CA 0.235 61.404 61.300 -0.217 0.000 1.237 34 I CB -0.569 37.247 38.000 -0.306 0.000 1.418 34 I HN 0.051 8.127 8.210 -0.223 0.000 0.481 35 Y N 7.957 128.246 120.300 -0.019 0.000 2.177 35 Y HA -0.091 4.433 4.550 -0.045 0.000 0.291 35 Y C 0.486 176.354 175.900 -0.053 0.000 1.117 35 Y CA 0.821 58.898 58.100 -0.038 0.000 1.114 35 Y CB 0.676 39.118 38.460 -0.030 0.000 1.017 35 Y HN 0.395 8.588 8.280 -0.144 0.000 0.505 36 S N -2.227 113.554 115.700 0.136 0.000 2.502 36 S HA 0.255 4.755 4.470 0.051 0.000 0.304 36 S C 0.191 174.819 174.600 0.046 0.000 1.097 36 S CA -1.776 56.477 58.200 0.087 0.000 1.045 36 S CB 1.100 64.384 63.200 0.140 0.000 1.019 36 S HN -0.700 7.713 8.310 0.172 0.000 0.481 37 R N 5.269 125.754 120.500 -0.024 0.000 2.100 37 R HA -0.070 4.020 4.340 -0.416 0.000 0.220 37 R C -0.435 176.047 176.300 0.303 0.000 1.091 37 R CA 1.496 57.565 56.100 -0.051 0.000 0.986 37 R CB 0.819 31.049 30.300 -0.117 0.000 0.888 37 R HN 0.565 8.826 8.270 -0.014 0.000 0.444 38 I N -7.728 112.981 120.570 0.232 0.000 2.730 38 I HA 0.392 4.744 4.170 0.302 0.000 0.298 38 I C -0.913 175.351 176.117 0.244 0.000 1.089 38 I CA -1.051 60.396 61.300 0.245 0.000 1.041 38 I CB 2.706 40.804 38.000 0.164 0.000 1.235 38 I HN -0.705 7.601 8.210 0.159 0.000 0.423 39 G N 3.351 112.297 108.800 0.245 0.000 4.073 39 G HA2 -0.082 3.985 3.960 0.177 0.000 0.183 39 G HA3 -0.082 4.107 3.960 0.380 0.000 0.183 39 G C -0.728 174.245 174.900 0.122 0.000 0.873 39 G CA 0.634 45.880 45.100 0.243 0.000 0.937 39 G HN 0.308 8.724 8.290 0.209 0.000 0.344 40 G N 1.453 110.244 108.800 -0.016 0.000 2.478 40 G HA2 0.124 3.971 3.960 -0.188 0.000 0.211 40 G HA3 0.124 3.681 3.960 -0.671 0.000 0.211 40 G C -1.476 173.278 174.900 -0.244 0.000 1.726 40 G CA 0.208 45.132 45.100 -0.293 0.000 0.725 40 G HN 0.152 8.490 8.290 0.080 0.000 0.654 41 D N 2.129 122.340 120.400 -0.314 0.000 2.248 41 D HA 0.185 4.750 4.640 -0.124 0.000 0.246 41 D C -0.696 175.631 176.300 0.046 0.000 1.027 41 D CA -0.798 53.106 54.000 -0.161 0.000 0.853 41 D CB 1.204 41.817 40.800 -0.311 0.000 1.243 41 D HN -0.258 7.811 8.370 -0.502 0.000 0.462 42 Q N 2.717 122.555 119.800 0.064 0.000 2.315 42 Q HA -0.178 4.229 4.340 0.111 0.000 0.289 42 Q C 1.204 177.257 176.000 0.087 0.000 1.044 42 Q CA 1.092 56.948 55.803 0.087 0.000 0.920 42 Q CB -0.100 28.668 28.738 0.050 0.000 1.214 42 Q HN 0.209 8.493 8.270 0.025 0.000 0.392 43 G N 4.980 113.773 108.800 -0.011 0.000 3.206 43 G HA2 -0.367 3.358 3.960 -0.392 0.000 0.217 43 G HA3 -0.367 3.431 3.960 -0.272 0.000 0.217 43 G C -0.976 173.593 174.900 -0.552 0.000 1.350 43 G CA -0.374 44.548 45.100 -0.297 0.000 0.836 43 G HN 0.552 8.876 8.290 0.056 0.000 0.548 44 W N 2.338 123.440 121.300 -0.330 0.000 2.231 44 W HA -0.298 4.206 4.660 -0.434 -0.104 0.341 44 W C 0.373 176.878 176.519 -0.022 0.000 1.298 44 W CA 1.326 58.522 57.345 -0.248 0.000 1.266 44 W CB 0.083 29.518 29.460 -0.041 0.000 1.172 44 W HN -0.667 7.628 8.180 0.311 0.071 0.568 45 W N 1.962 123.255 121.300 -0.012 0.000 2.864 45 W HA 0.321 5.092 4.660 0.185 0.000 0.343 45 W C -1.301 175.278 176.519 0.100 0.000 1.109 45 W CA -2.803 54.526 57.345 -0.027 0.000 1.192 45 W CB 3.907 33.206 29.460 -0.268 0.000 1.426 45 W HN 0.495 8.514 8.180 -0.268 0.000 0.529 46 K N 2.090 122.704 120.400 0.357 0.000 2.281 46 K HA 0.599 5.129 4.320 0.096 -0.152 0.272 46 K C -0.807 175.959 176.600 0.277 0.000 1.048 46 K CA -1.193 55.169 56.287 0.126 0.000 0.898 46 K CB 2.041 34.383 32.500 -0.264 0.000 1.128 46 K HN -0.137 8.322 8.250 0.349 0.000 0.460 47 G N 3.449 112.427 108.800 0.296 0.000 3.257 47 G HA2 0.460 4.158 3.960 -0.537 0.000 0.205 47 G HA3 0.460 4.361 3.960 -0.198 -0.060 0.205 47 G C -2.924 171.904 174.900 -0.119 0.000 1.234 47 G CA -1.626 43.390 45.100 -0.140 0.000 0.918 47 G HN -0.258 8.265 8.290 0.388 0.000 0.602 48 E N -1.004 119.051 120.200 -0.241 0.000 2.451 48 E HA 0.617 5.144 4.350 -0.046 -0.204 0.295 48 E C -2.016 174.514 176.600 -0.116 0.000 0.966 48 E CA -0.417 55.946 56.400 -0.060 0.000 0.808 48 E CB 3.323 33.142 29.700 0.197 0.000 1.242 48 E HN -0.120 8.007 8.360 -0.388 0.000 0.412 49 T N 5.954 120.455 114.554 -0.088 0.000 2.957 49 T HA 0.243 4.556 4.350 -0.061 0.000 0.336 49 T C -1.222 173.451 174.700 -0.045 0.000 1.462 49 T CA 0.020 62.072 62.100 -0.079 0.000 1.073 49 T CB 2.372 71.165 68.868 -0.124 0.000 1.319 49 T HN 0.428 8.629 8.240 -0.065 0.000 0.485 50 N N 4.642 123.324 118.700 -0.030 0.000 2.714 50 N HA -0.317 4.415 4.740 -0.014 0.000 0.250 50 N C -0.459 175.046 175.510 -0.009 0.000 1.117 50 N CA 0.807 53.846 53.050 -0.017 0.000 0.719 50 N CB -1.185 37.292 38.487 -0.017 0.000 1.081 50 N HN 0.471 8.833 8.380 -0.031 0.000 0.557 51 G N -6.308 102.488 108.800 -0.005 0.000 2.198 51 G HA2 -0.427 3.537 3.960 0.007 0.000 0.257 51 G HA3 -0.427 3.534 3.960 0.001 0.000 0.257 51 G C -1.144 173.758 174.900 0.004 0.000 1.042 51 G CA 0.176 45.277 45.100 0.002 0.000 0.791 51 G HN 0.173 8.427 8.290 -0.007 0.033 0.502 52 R N -1.255 119.245 120.500 0.001 0.000 2.621 52 R HA 0.322 4.669 4.340 0.011 0.000 0.292 52 R C -1.959 174.346 176.300 0.008 0.000 0.969 52 R CA -1.222 54.881 56.100 0.005 0.000 0.887 52 R CB 3.084 33.387 30.300 0.004 0.000 1.180 52 R HN -0.441 7.692 8.270 -0.007 0.132 0.450 53 I N 0.995 121.575 120.570 0.017 0.000 2.545 53 I HA 0.322 4.503 4.170 0.018 0.000 0.292 53 I C -0.207 175.916 176.117 0.010 0.000 1.040 53 I CA -1.009 60.301 61.300 0.016 0.000 1.068 53 I CB 3.411 41.419 38.000 0.013 0.000 1.251 53 I HN 0.331 8.553 8.210 0.019 0.000 0.424 54 G N 4.466 113.260 108.800 -0.010 0.000 2.364 54 G HA2 0.266 4.161 3.960 -0.097 0.000 0.286 54 G HA3 0.266 4.375 3.960 0.123 -0.076 0.286 54 G C -2.870 172.011 174.900 -0.033 0.000 1.241 54 G CA 0.615 45.710 45.100 -0.008 0.000 0.887 54 G HN -0.390 7.894 8.290 -0.009 0.000 0.484 55 W N -0.419 121.076 121.300 0.326 0.000 2.376 55 W HA 0.439 5.387 4.660 0.481 0.000 0.312 55 W C -0.990 175.952 176.519 0.705 0.000 1.060 55 W CA -1.215 56.394 57.345 0.441 0.000 1.221 55 W CB 1.818 31.391 29.460 0.188 0.000 1.281 55 W HN -0.021 8.326 8.180 0.461 0.110 0.456 56 F N 0.205 120.544 119.950 0.648 0.000 2.565 56 F HA 0.631 5.379 4.527 0.369 0.000 0.313 56 F C -2.676 173.073 175.800 -0.085 0.000 1.091 56 F CA -3.786 54.400 58.000 0.309 0.000 0.915 56 F CB 1.921 41.021 39.000 0.166 0.000 1.208 56 F HN 0.422 9.243 8.300 0.869 0.000 0.453 57 P HA 0.103 3.529 4.420 -1.656 0.000 0.271 57 P C -1.187 175.599 177.300 -0.858 0.000 1.218 57 P CA -0.456 61.859 63.100 -1.308 0.000 0.780 57 P CB 0.871 31.756 31.700 -1.359 0.000 0.901 58 S N -1.196 113.948 115.700 -0.927 0.000 2.524 58 S HA 0.011 4.168 4.470 -0.521 0.000 0.216 58 S C 0.679 175.026 174.600 -0.423 0.000 0.987 58 S CA 1.491 59.224 58.200 -0.779 0.000 0.909 58 S CB 0.186 62.421 63.200 -1.608 0.000 0.781 58 S HN 0.148 7.826 8.310 -1.053 0.000 0.521 59 T N -2.292 112.034 114.554 -0.380 0.000 3.023 59 T HA -0.105 4.122 4.350 -0.206 0.000 0.266 59 T C 0.492 175.134 174.700 -0.096 0.000 1.093 59 T CA 2.015 63.982 62.100 -0.220 0.000 1.129 59 T CB -0.082 68.645 68.868 -0.235 0.000 0.899 59 T HN -0.298 7.595 8.240 -0.507 0.043 0.491 60 Y N -0.032 120.158 120.300 -0.184 0.000 2.523 60 Y HA -0.005 4.647 4.550 0.169 0.000 0.279 60 Y C -0.985 174.963 175.900 0.080 0.000 1.139 60 Y CA -0.349 57.758 58.100 0.012 0.000 1.296 60 Y CB -0.128 38.268 38.460 -0.107 0.000 1.045 60 Y HN -0.320 7.947 8.280 0.029 0.030 0.538 61 V N -7.747 112.250 119.914 0.138 0.000 3.177 61 V HA 0.447 4.758 4.120 0.095 -0.133 0.319 61 V C -0.831 175.303 176.094 0.067 0.000 1.125 61 V CA -4.335 58.038 62.300 0.121 0.000 1.029 61 V CB 2.867 34.828 31.823 0.230 0.000 1.119 61 V HN -1.041 7.013 8.190 0.060 0.172 0.452 62 E N 0.872 121.108 120.200 0.059 0.000 2.220 62 E HA 0.248 4.627 4.350 0.048 0.000 0.256 62 E C -0.575 176.071 176.600 0.077 0.000 0.881 62 E CA -1.826 54.601 56.400 0.045 0.000 0.766 62 E CB 2.191 31.887 29.700 -0.006 0.000 1.187 62 E HN -0.111 8.256 8.360 0.062 0.030 0.419 63 E N 8.290 128.558 120.200 0.113 0.000 2.463 63 E HA -0.232 4.340 4.350 0.137 -0.139 0.248 63 E C -0.367 176.270 176.600 0.061 0.000 1.106 63 E CA 1.091 57.562 56.400 0.119 0.000 0.946 63 E CB -0.420 29.370 29.700 0.151 0.000 0.971 63 E HN 0.483 8.914 8.360 0.118 0.000 0.478 64 E N 6.186 126.412 120.200 0.043 0.000 2.366 64 E HA -0.079 4.281 4.350 0.017 0.000 0.266 64 E C 0.096 176.705 176.600 0.015 0.000 1.015 64 E CA 0.537 56.950 56.400 0.021 0.000 0.906 64 E CB 0.812 30.518 29.700 0.011 0.000 0.979 64 E HN -0.273 8.117 8.360 0.051 0.000 0.443 65 G N 3.094 111.900 108.800 0.011 0.000 3.099 65 G HA2 0.292 4.256 3.960 0.006 0.000 0.151 65 G HA3 0.292 4.258 3.960 0.010 0.000 0.151 65 G C -1.061 173.840 174.900 0.003 0.000 1.265 65 G CA -0.778 44.327 45.100 0.008 0.000 0.981 65 G HN -0.023 8.273 8.290 0.010 0.000 0.601 66 I N 0.647 121.219 120.570 0.002 0.000 2.996 66 I HA -0.219 3.951 4.170 -0.000 0.000 0.311 66 I C -0.402 175.715 176.117 -0.000 0.000 1.219 66 I CA 0.566 61.866 61.300 0.001 0.000 1.452 66 I CB 0.566 38.566 38.000 0.001 0.000 1.319 66 I HN -0.245 7.967 8.210 0.004 0.000 0.564 67 Q N 5.190 124.989 119.800 -0.002 0.000 2.321 67 Q HA 0.233 4.571 4.340 -0.002 0.000 0.270 67 Q C -0.764 175.234 176.000 -0.003 0.000 1.032 67 Q CA -0.606 55.195 55.803 -0.003 0.000 0.784 67 Q CB 1.867 30.603 28.738 -0.004 0.000 1.264 67 Q HN 0.096 8.364 8.270 -0.002 0.000 0.448 68 S N 5.677 121.376 115.700 -0.003 0.000 2.516 68 S HA 0.081 4.550 4.470 -0.002 0.000 0.282 68 S C 0.432 175.030 174.600 -0.003 0.000 1.286 68 S CA 0.740 58.939 58.200 -0.002 0.000 1.066 68 S CB 0.611 63.810 63.200 -0.002 0.000 0.884 68 S HN 0.335 8.643 8.310 -0.003 0.000 0.491 69 G N 4.820 113.619 108.800 -0.002 0.000 2.543 69 G HA2 0.284 4.243 3.960 -0.003 0.000 0.221 69 G HA3 0.284 4.243 3.960 -0.002 0.000 0.221 69 G C -1.940 172.959 174.900 -0.002 0.000 1.902 69 G CA -0.077 45.022 45.100 -0.002 0.000 0.838 69 G HN 0.188 8.477 8.290 -0.002 0.000 0.650 70 P HA 0.090 4.509 4.420 -0.002 0.000 0.259 70 P C -1.532 175.767 177.300 -0.002 0.000 1.635 70 P CA -0.024 63.075 63.100 -0.002 0.000 1.199 70 P CB -0.951 30.748 31.700 -0.002 0.000 1.850 71 S N 4.625 120.324 115.700 -0.002 0.000 2.669 71 S HA 0.204 4.673 4.470 -0.002 0.000 0.315 71 S C -0.212 174.387 174.600 -0.002 0.000 1.106 71 S CA -0.528 57.671 58.200 -0.002 0.000 1.107 71 S CB 0.705 63.903 63.200 -0.002 0.000 0.990 71 S HN -0.143 8.147 8.310 -0.002 0.019 0.471 72 S N 5.203 120.902 115.700 -0.001 0.000 2.687 72 S HA 0.361 4.830 4.470 -0.001 0.000 0.283 72 S C 0.925 175.524 174.600 -0.001 0.000 1.170 72 S CA -0.642 57.558 58.200 -0.001 0.000 1.008 72 S CB 0.467 63.667 63.200 -0.001 0.000 1.026 72 S HN 0.313 8.622 8.310 -0.001 0.000 0.541 73 G N 0.000 108.799 108.800 -0.001 0.000 5.446 73 G HA2 0.000 nan 3.960 nan 0.000 0.244 73 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 73 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 73 G HN 0.000 8.289 8.290 -0.001 0.000 0.925