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 2cqr_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGSLR KERARSAEEP WTQNQQKLLE LALQQYPRGS SDCWDKIARC DATA SEQUENCE VPSKSKEDCI ARYKLLVSGP 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 3.960 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 0.997 116.697 115.700 -0.000 0.000 2.584 2 S HA 0.083 4.553 4.470 -0.000 0.000 0.273 2 S C 0.452 175.051 174.600 -0.000 0.000 1.311 2 S CA -0.411 57.788 58.200 -0.000 0.000 1.034 2 S CB 1.274 64.473 63.200 -0.001 0.000 0.939 2 S HN -0.066 8.244 8.310 -0.001 0.000 0.513 3 S N 3.058 118.758 115.700 -0.000 0.000 2.643 3 S HA -0.082 4.388 4.470 -0.000 0.000 0.329 3 S C -0.364 174.236 174.600 -0.001 0.000 1.193 3 S CA 0.555 58.754 58.200 -0.000 0.000 1.293 3 S CB -0.052 63.147 63.200 -0.000 0.000 1.205 3 S HN 0.253 8.562 8.310 -0.000 0.000 0.550 4 G N 4.109 112.908 108.800 -0.001 0.000 2.660 4 G HA2 0.201 4.160 3.960 -0.001 0.000 0.294 4 G HA3 0.201 4.160 3.960 -0.001 0.000 0.294 4 G C -0.953 173.947 174.900 -0.001 0.000 1.369 4 G CA -0.120 44.980 45.100 -0.001 0.000 0.912 4 G HN -0.009 8.281 8.290 -0.000 0.000 0.479 5 S N -0.484 115.216 115.700 -0.001 0.000 2.655 5 S HA 0.016 4.485 4.470 -0.001 0.000 0.231 5 S C 0.717 175.317 174.600 -0.001 0.000 1.044 5 S CA 0.322 58.522 58.200 -0.001 0.000 0.910 5 S CB 0.449 63.648 63.200 -0.001 0.000 0.833 5 S HN 0.144 8.454 8.310 -0.001 0.000 0.581 6 S N 2.252 117.951 115.700 -0.001 0.000 2.565 6 S HA 0.118 4.588 4.470 -0.001 0.000 0.274 6 S C -0.382 174.217 174.600 -0.001 0.000 1.309 6 S CA -0.163 58.036 58.200 -0.001 0.000 1.043 6 S CB 0.513 63.713 63.200 -0.001 0.000 0.939 6 S HN -0.404 7.906 8.310 -0.001 0.000 0.504 7 G N 2.228 111.027 108.800 -0.001 0.000 2.566 7 G HA2 -0.076 3.883 3.960 -0.001 0.000 0.138 7 G HA3 -0.076 3.883 3.960 -0.001 0.000 0.138 7 G C -1.359 173.540 174.900 -0.001 0.000 1.133 7 G CA -0.309 44.790 45.100 -0.001 0.000 1.037 7 G HN -0.007 8.282 8.290 -0.001 0.000 0.491 8 S N 0.243 115.943 115.700 -0.001 0.000 2.686 8 S HA 0.264 4.734 4.470 -0.001 0.000 0.270 8 S C -0.987 173.612 174.600 -0.001 0.000 1.194 8 S CA -0.121 58.078 58.200 -0.001 0.000 0.990 8 S CB 0.789 63.988 63.200 -0.001 0.000 1.029 8 S HN -0.161 8.148 8.310 -0.001 0.000 0.560 9 L N 1.111 122.334 121.223 -0.000 0.000 2.322 9 L HA 0.254 4.594 4.340 0.000 0.000 0.279 9 L C -0.062 176.809 176.870 0.001 0.000 1.036 9 L CA -0.440 54.400 54.840 0.000 0.000 0.807 9 L CB 0.704 42.763 42.059 0.000 0.000 1.226 9 L HN -0.018 8.212 8.230 -0.000 0.000 0.433 10 R N 2.120 122.621 120.500 0.001 0.000 2.532 10 R HA 0.231 4.572 4.340 0.002 0.000 0.295 10 R C -0.357 175.944 176.300 0.003 0.000 0.968 10 R CA -0.609 55.492 56.100 0.002 0.000 0.916 10 R CB 1.715 32.016 30.300 0.002 0.000 1.124 10 R HN 0.223 8.494 8.270 0.001 0.000 0.463 11 K N 2.928 123.330 120.400 0.004 0.000 2.380 11 K HA -0.092 4.232 4.320 0.007 0.000 0.267 11 K C -0.607 175.996 176.600 0.005 0.000 0.990 11 K CA 0.690 56.981 56.287 0.006 0.000 0.946 11 K CB 0.543 33.047 32.500 0.007 0.000 0.937 11 K HN 0.296 8.549 8.250 0.004 0.000 0.491 12 E N 2.529 122.733 120.200 0.006 0.000 2.677 12 E HA -0.056 4.297 4.350 0.005 0.000 0.330 12 E C -0.502 176.102 176.600 0.006 0.000 0.933 12 E CA -0.621 55.782 56.400 0.005 0.000 0.797 12 E CB 1.190 30.892 29.700 0.003 0.000 1.326 12 E HN 0.112 8.476 8.360 0.008 0.000 0.404 13 R N 5.644 126.148 120.500 0.007 0.000 2.134 13 R HA -0.292 4.054 4.340 0.010 0.000 0.248 13 R C 1.093 177.395 176.300 0.004 0.000 1.143 13 R CA 2.920 59.024 56.100 0.007 0.000 0.957 13 R CB -0.383 29.921 30.300 0.007 0.000 0.867 13 R HN 0.644 8.918 8.270 0.007 0.000 0.441 14 A N -1.019 121.802 122.820 0.003 0.000 1.884 14 A HA -0.245 4.075 4.320 0.000 0.000 0.219 14 A C 1.373 178.957 177.584 -0.000 0.000 1.197 14 A CA 2.056 54.093 52.037 0.001 0.000 0.637 14 A CB -0.808 18.192 19.000 0.000 0.000 0.827 14 A HN 0.235 8.382 8.150 0.003 0.005 0.450 15 R N -4.238 116.262 120.500 0.000 0.000 2.103 15 R HA -0.302 4.037 4.340 -0.002 0.000 0.242 15 R C 0.502 176.801 176.300 -0.002 0.000 1.142 15 R CA 1.570 57.670 56.100 -0.001 0.000 0.960 15 R CB 0.218 30.518 30.300 0.001 0.000 0.858 15 R HN -0.374 7.896 8.270 0.002 0.000 0.439 16 S N -3.746 111.954 115.700 0.001 0.000 3.749 16 S HA -0.309 4.163 4.470 0.003 0.000 0.348 16 S C -0.470 174.129 174.600 -0.002 0.000 1.045 16 S CA 0.118 58.317 58.200 -0.001 0.000 1.051 16 S CB -0.754 62.441 63.200 -0.007 0.000 0.898 16 S HN -0.441 7.783 8.310 0.003 0.088 0.472 17 A N 0.202 123.024 122.820 0.003 0.000 1.855 17 A HA -0.195 4.124 4.320 -0.002 0.000 0.215 17 A C 0.673 178.264 177.584 0.011 0.000 1.191 17 A CA 2.162 54.201 52.037 0.004 0.000 0.613 17 A CB 0.174 19.178 19.000 0.007 0.000 0.829 17 A HN 0.391 8.536 8.150 0.006 0.008 0.442 18 E N 0.001 120.216 120.200 0.025 0.000 2.400 18 E HA 0.104 4.484 4.350 0.050 0.000 0.232 18 E C -0.978 175.656 176.600 0.057 0.000 0.988 18 E CA -0.756 55.675 56.400 0.051 0.000 0.823 18 E CB -0.906 28.834 29.700 0.068 0.000 1.246 18 E HN 0.100 8.475 8.360 0.024 0.000 0.441 19 E N 3.378 123.591 120.200 0.021 0.000 2.404 19 E HA 0.069 4.432 4.350 0.021 0.000 0.261 19 E C -0.992 175.641 176.600 0.056 0.000 1.074 19 E CA -1.319 55.086 56.400 0.007 0.000 0.917 19 E CB 0.107 29.775 29.700 -0.053 0.000 0.965 19 E HN -0.051 8.307 8.360 -0.004 0.000 0.433 20 P HA 0.058 4.669 4.420 0.318 0.000 0.275 20 P C -1.610 175.803 177.300 0.188 0.000 1.270 20 P CA -0.509 62.710 63.100 0.200 0.000 0.791 20 P CB 0.799 32.575 31.700 0.126 0.000 1.089 21 W N -2.485 118.823 121.300 0.014 0.000 2.361 21 W HA 0.337 5.008 4.660 0.018 0.000 0.314 21 W C -0.120 176.409 176.519 0.017 0.000 1.041 21 W CA -1.271 56.085 57.345 0.018 0.000 1.241 21 W CB 1.283 30.758 29.460 0.025 0.000 1.279 21 W HN 0.002 8.461 8.180 0.464 0.000 0.436 22 T N 1.359 116.002 114.554 0.148 0.000 2.899 22 T HA 0.253 4.662 4.350 0.098 0.000 0.295 22 T C 1.096 175.870 174.700 0.123 0.000 1.033 22 T CA -1.616 60.545 62.100 0.101 0.000 1.084 22 T CB 2.556 71.448 68.868 0.040 0.000 0.979 22 T HN 0.172 8.446 8.240 0.056 0.000 0.532 23 Q N 3.656 123.511 119.800 0.092 0.000 2.268 23 Q HA -0.439 3.957 4.340 0.093 0.000 0.213 23 Q C 1.358 177.412 176.000 0.090 0.000 0.995 23 Q CA 2.989 58.843 55.803 0.084 0.000 0.901 23 Q CB -0.537 28.235 28.738 0.057 0.000 0.921 23 Q HN 0.641 8.956 8.270 0.074 0.000 0.421 24 N N 0.024 118.770 118.700 0.076 0.000 2.081 24 N HA -0.273 4.505 4.740 0.065 0.000 0.191 24 N C 2.068 177.639 175.510 0.101 0.000 1.053 24 N CA 3.142 56.233 53.050 0.068 0.000 0.846 24 N CB -0.062 38.448 38.487 0.038 0.000 1.032 24 N HN -0.602 7.784 8.380 0.064 0.033 0.431 25 Q N 0.019 119.877 119.800 0.097 0.000 2.062 25 Q HA -0.434 3.950 4.340 0.073 0.000 0.209 25 Q C 2.401 178.619 176.000 0.362 0.000 0.996 25 Q CA 3.401 59.285 55.803 0.133 0.000 0.859 25 Q CB -0.555 28.160 28.738 -0.039 0.000 0.920 25 Q HN -0.493 7.813 8.270 0.060 0.000 0.415 26 Q N -2.116 117.935 119.800 0.419 0.000 2.197 26 Q HA -0.331 4.284 4.340 0.459 0.000 0.207 26 Q C 2.035 178.161 176.000 0.209 0.000 0.984 26 Q CA 2.742 58.755 55.803 0.351 0.000 0.869 26 Q CB -0.277 28.591 28.738 0.217 0.000 0.906 26 Q HN -0.032 8.448 8.270 0.349 0.000 0.426 27 K N 0.026 120.527 120.400 0.168 0.000 2.020 27 K HA -0.097 4.458 4.320 0.102 -0.174 0.206 27 K C 2.071 178.747 176.600 0.127 0.000 1.038 27 K CA 2.672 59.031 56.287 0.119 0.000 0.947 27 K CB -0.120 32.433 32.500 0.088 0.000 0.744 27 K HN -0.307 7.888 8.250 0.169 0.156 0.442 28 L N -0.821 120.478 121.223 0.127 0.000 2.103 28 L HA -0.351 4.049 4.340 0.099 0.000 0.215 28 L C 2.895 179.855 176.870 0.149 0.000 1.080 28 L CA 3.033 57.944 54.840 0.117 0.000 0.764 28 L CB -0.584 41.530 42.059 0.092 0.000 0.890 28 L HN 0.374 8.574 8.230 0.120 0.102 0.435 29 L N -1.347 120.003 121.223 0.212 0.000 1.973 29 L HA -0.279 4.194 4.340 0.221 0.000 0.208 29 L C 1.299 178.276 176.870 0.178 0.000 1.073 29 L CA 3.227 58.215 54.840 0.246 0.000 0.746 29 L CB -0.245 42.058 42.059 0.407 0.000 0.891 29 L HN 0.070 8.429 8.230 0.247 0.019 0.433 30 E N -0.719 119.572 120.200 0.152 0.000 2.068 30 E HA -0.489 3.933 4.350 0.119 0.000 0.207 30 E C 2.736 179.394 176.600 0.096 0.000 1.032 30 E CA 3.151 59.618 56.400 0.112 0.000 0.839 30 E CB -0.273 29.477 29.700 0.083 0.000 0.758 30 E HN -0.764 7.694 8.360 0.163 0.000 0.457 31 L N -3.357 117.922 121.223 0.093 0.000 2.081 31 L HA -0.288 4.085 4.340 0.055 0.000 0.212 31 L C 2.339 179.268 176.870 0.099 0.000 1.080 31 L CA 2.949 57.836 54.840 0.078 0.000 0.754 31 L CB -1.434 40.670 42.059 0.076 0.000 0.893 31 L HN -0.090 8.199 8.230 0.098 0.000 0.433 32 A N -0.424 122.490 122.820 0.157 0.000 1.855 32 A HA -0.326 4.240 4.320 0.411 0.000 0.215 32 A C 2.145 179.854 177.584 0.209 0.000 1.191 32 A CA 2.776 54.985 52.037 0.286 0.000 0.613 32 A CB -0.785 18.344 19.000 0.214 0.000 0.829 32 A HN -0.510 7.616 8.150 0.147 0.112 0.442 33 L N -3.565 117.704 121.223 0.078 0.000 2.283 33 L HA -0.340 3.870 4.340 -0.217 0.000 0.217 33 L C 1.913 178.746 176.870 -0.062 0.000 1.104 33 L CA 3.275 58.081 54.840 -0.057 0.000 0.772 33 L CB -1.084 40.988 42.059 0.022 0.000 0.899 33 L HN 0.361 8.547 8.230 0.102 0.106 0.439 34 Q N -3.636 116.156 119.800 -0.014 0.000 2.089 34 Q HA -0.232 4.077 4.340 -0.050 0.000 0.195 34 Q C 2.070 177.999 176.000 -0.119 0.000 0.963 34 Q CA 2.081 57.854 55.803 -0.050 0.000 0.834 34 Q CB -0.253 28.469 28.738 -0.026 0.000 0.906 34 Q HN -0.638 7.482 8.270 0.028 0.166 0.452 35 Q N -1.608 118.087 119.800 -0.175 0.000 2.049 35 Q HA -0.184 3.955 4.340 -0.334 0.000 0.198 35 Q C 0.821 176.486 176.000 -0.559 0.000 0.971 35 Q CA 2.272 57.808 55.803 -0.445 0.000 0.833 35 Q CB 1.289 29.589 28.738 -0.731 0.000 0.896 35 Q HN -0.323 7.813 8.270 -0.084 0.084 0.434 36 Y N -2.621 117.583 120.300 -0.159 0.000 2.931 36 Y HA 0.264 4.708 4.550 -0.177 0.000 0.330 36 Y C -2.181 173.503 175.900 -0.360 0.000 1.115 36 Y CA -2.973 54.992 58.100 -0.224 0.000 1.283 36 Y CB -1.298 37.030 38.460 -0.219 0.000 1.215 36 Y HN -0.105 8.089 8.280 0.040 0.110 0.534 37 P HA 0.040 4.391 4.420 -0.315 -0.120 0.275 37 P C 0.026 177.124 177.300 -0.338 0.000 1.270 37 P CA -0.894 62.048 63.100 -0.263 0.000 0.791 37 P CB 0.867 32.475 31.700 -0.154 0.000 1.089 38 R N -1.230 119.099 120.500 -0.286 0.000 2.924 38 R HA -0.240 3.942 4.340 -0.264 0.000 0.272 38 R C 0.770 177.018 176.300 -0.087 0.000 1.012 38 R CA 1.398 57.392 56.100 -0.175 0.000 1.171 38 R CB -0.344 29.938 30.300 -0.030 0.000 1.086 38 R HN 0.162 8.292 8.270 -0.234 0.000 0.489 39 G N 0.050 108.855 108.800 0.009 0.000 2.374 39 G HA2 -0.097 3.878 3.960 0.025 0.000 0.067 39 G HA3 -0.097 3.860 3.960 -0.005 0.000 0.067 39 G C -1.472 173.472 174.900 0.073 0.000 1.023 39 G CA -0.366 44.748 45.100 0.024 0.000 1.131 39 G HN 0.048 8.390 8.290 0.087 0.000 0.436 40 S N 1.802 117.540 115.700 0.062 0.000 2.632 40 S HA 0.273 4.790 4.470 0.079 0.000 0.271 40 S C 1.766 176.445 174.600 0.131 0.000 1.260 40 S CA -0.571 57.677 58.200 0.080 0.000 1.010 40 S CB 2.906 66.138 63.200 0.052 0.000 0.965 40 S HN -0.113 8.219 8.310 0.036 0.000 0.534 41 S N 1.325 117.098 115.700 0.122 0.000 2.441 41 S HA -0.302 4.287 4.470 0.198 0.000 0.242 41 S C 1.216 175.906 174.600 0.149 0.000 1.018 41 S CA 2.712 60.997 58.200 0.142 0.000 0.988 41 S CB -0.069 63.176 63.200 0.076 0.000 0.778 41 S HN 0.593 8.956 8.310 0.089 0.000 0.498 42 D N 0.599 121.061 120.400 0.102 0.000 2.183 42 D HA -0.125 4.558 4.640 0.071 0.000 0.203 42 D C 1.561 177.905 176.300 0.072 0.000 0.969 42 D CA 2.551 56.597 54.000 0.076 0.000 0.842 42 D CB -0.195 40.636 40.800 0.050 0.000 0.957 42 D HN -0.695 7.671 8.370 0.086 0.056 0.484 43 C N -0.243 119.094 119.300 0.062 0.000 2.385 43 C HA -0.409 4.055 4.460 0.007 0.000 0.275 43 C C 2.201 177.130 174.990 -0.102 0.000 1.207 43 C CA 4.623 63.623 59.018 -0.030 0.000 1.760 43 C CB -0.590 27.076 27.740 -0.123 0.000 2.051 43 C HN 0.261 8.417 8.230 0.078 0.121 0.467 44 W N -2.433 118.847 121.300 -0.034 0.000 2.409 44 W HA -0.244 4.369 4.660 -0.077 0.000 0.299 44 W C 1.658 178.117 176.519 -0.099 0.000 1.203 44 W CA 3.042 60.348 57.345 -0.066 0.000 1.298 44 W CB -0.467 28.966 29.460 -0.046 0.000 1.127 44 W HN -0.554 7.804 8.180 0.296 -0.000 0.528 45 D N -1.340 119.155 120.400 0.158 0.000 2.254 45 D HA -0.410 4.270 4.640 0.066 0.000 0.201 45 D C 2.117 178.389 176.300 -0.046 0.000 0.998 45 D CA 3.529 57.561 54.000 0.054 0.000 0.885 45 D CB -0.418 40.408 40.800 0.044 0.000 0.915 45 D HN -0.560 7.878 8.370 0.206 0.056 0.460 46 K N -2.447 117.868 120.400 -0.143 0.000 2.137 46 K HA -0.136 4.052 4.320 -0.221 0.000 0.202 46 K C 2.092 178.311 176.600 -0.635 0.000 1.052 46 K CA 2.348 58.418 56.287 -0.361 0.000 0.961 46 K CB 0.200 32.470 32.500 -0.383 0.000 0.741 46 K HN -0.691 7.459 8.250 -0.097 0.042 0.452 47 I N 0.038 120.263 120.570 -0.575 0.000 2.208 47 I HA -0.526 3.234 4.170 -0.684 0.000 0.245 47 I C 2.029 178.059 176.117 -0.145 0.000 1.097 47 I CA 3.650 64.703 61.300 -0.411 0.000 1.363 47 I CB -0.132 37.794 38.000 -0.122 0.000 1.051 47 I HN -0.024 7.836 8.210 -0.398 0.111 0.413 48 A N -2.285 120.505 122.820 -0.050 0.000 2.019 48 A HA -0.202 4.139 4.320 0.034 0.000 0.219 48 A C 2.321 179.875 177.584 -0.051 0.000 1.164 48 A CA 2.398 54.431 52.037 -0.007 0.000 0.644 48 A CB -0.572 18.437 19.000 0.015 0.000 0.805 48 A HN -0.241 7.880 8.150 -0.034 0.009 0.449 49 R N -2.227 118.214 120.500 -0.098 0.000 2.083 49 R HA -0.273 4.036 4.340 -0.052 0.000 0.237 49 R C 0.845 177.114 176.300 -0.051 0.000 1.137 49 R CA 2.696 58.750 56.100 -0.077 0.000 0.951 49 R CB -0.343 29.899 30.300 -0.096 0.000 0.851 49 R HN -0.447 7.578 8.270 -0.150 0.156 0.434 50 C N -2.897 116.368 119.300 -0.058 0.000 2.466 50 C HA -0.235 4.231 4.460 0.010 0.000 0.283 50 C C -0.310 174.683 174.990 0.006 0.000 1.472 50 C CA 0.053 59.069 59.018 -0.002 0.000 1.765 50 C CB -0.089 27.672 27.740 0.034 0.000 1.724 50 C HN -0.401 7.756 8.230 -0.122 0.000 0.560 51 V N 0.274 120.180 119.914 -0.014 0.000 2.289 51 V HA 0.285 4.391 4.120 -0.024 0.000 0.272 51 V C -2.612 173.444 176.094 -0.064 0.000 1.026 51 V CA -2.752 59.528 62.300 -0.033 0.000 0.807 51 V CB 0.491 32.292 31.823 -0.036 0.000 1.044 51 V HN -0.635 7.307 8.190 -0.028 0.231 0.443 52 P HA -0.073 4.317 4.420 -0.050 0.000 0.239 52 P C -0.579 176.671 177.300 -0.083 0.000 1.184 52 P CA 1.467 64.533 63.100 -0.057 0.000 0.760 52 P CB 0.438 32.115 31.700 -0.039 0.000 0.884 53 S N -2.331 113.294 115.700 -0.126 0.000 2.591 53 S HA -0.114 4.278 4.470 -0.131 0.000 0.235 53 S C -0.761 173.703 174.600 -0.227 0.000 1.074 53 S CA 0.087 58.184 58.200 -0.172 0.000 0.925 53 S CB 0.589 63.663 63.200 -0.211 0.000 0.818 53 S HN 0.022 8.139 8.310 -0.132 0.114 0.535 54 K N 0.375 120.597 120.400 -0.296 0.000 2.123 54 K HA 0.206 4.360 4.320 -0.277 0.000 0.248 54 K C -1.558 174.961 176.600 -0.134 0.000 0.969 54 K CA -1.155 54.950 56.287 -0.304 0.000 0.882 54 K CB 1.803 33.947 32.500 -0.594 0.000 1.080 54 K HN -0.337 7.738 8.250 -0.291 0.000 0.441 55 S N -0.632 115.024 115.700 -0.072 0.000 2.718 55 S HA 0.104 4.558 4.470 -0.027 0.000 0.300 55 S C 1.004 175.622 174.600 0.030 0.000 1.117 55 S CA -1.650 56.537 58.200 -0.022 0.000 1.002 55 S CB 2.502 65.688 63.200 -0.023 0.000 1.092 55 S HN -0.010 8.254 8.310 -0.077 0.000 0.542 56 K N 3.855 124.278 120.400 0.038 0.000 2.052 56 K HA -0.419 3.983 4.320 0.138 0.000 0.215 56 K C 1.737 178.359 176.600 0.037 0.000 1.053 56 K CA 4.030 60.364 56.287 0.078 0.000 0.934 56 K CB -0.488 32.053 32.500 0.068 0.000 0.717 56 K HN 0.605 8.867 8.250 0.019 0.000 0.450 57 E N -3.366 116.831 120.200 -0.004 0.000 2.097 57 E HA -0.343 3.947 4.350 -0.100 0.000 0.196 57 E C 2.258 178.851 176.600 -0.012 0.000 1.000 57 E CA 3.552 59.926 56.400 -0.043 0.000 0.804 57 E CB -0.575 29.108 29.700 -0.028 0.000 0.740 57 E HN 0.479 8.839 8.360 0.001 0.000 0.454 58 D N -0.121 120.312 120.400 0.056 0.000 2.144 58 D HA -0.178 4.549 4.640 0.146 0.000 0.200 58 D C 2.262 178.746 176.300 0.306 0.000 0.978 58 D CA 2.952 57.050 54.000 0.164 0.000 0.833 58 D CB -0.728 40.147 40.800 0.126 0.000 0.961 58 D HN -0.654 7.652 8.370 0.039 0.087 0.470 59 C N -0.601 118.868 119.300 0.282 0.000 2.413 59 C HA -0.474 4.387 4.460 0.667 0.000 0.276 59 C C 2.088 177.179 174.990 0.168 0.000 1.248 59 C CA 5.142 64.403 59.018 0.405 0.000 1.742 59 C CB -0.143 27.863 27.740 0.443 0.000 2.017 59 C HN 0.061 8.297 8.230 0.189 0.107 0.481 60 I N -0.502 119.923 120.570 -0.241 0.000 2.286 60 I HA -0.504 2.953 4.170 -1.189 0.000 0.245 60 I C 1.197 177.181 176.117 -0.221 0.000 1.104 60 I CA 4.114 65.006 61.300 -0.681 0.000 1.397 60 I CB -0.184 37.269 38.000 -0.910 0.000 1.072 60 I HN -0.432 7.663 8.210 -0.181 0.006 0.417 61 A N -1.702 121.064 122.820 -0.091 0.000 2.070 61 A HA -0.219 4.068 4.320 -0.054 0.000 0.220 61 A C 1.662 179.238 177.584 -0.013 0.000 1.159 61 A CA 2.709 54.730 52.037 -0.026 0.000 0.656 61 A CB -0.751 18.263 19.000 0.023 0.000 0.800 61 A HN -0.344 7.692 8.150 -0.071 0.070 0.453 62 R N -2.148 118.350 120.500 -0.004 0.000 2.156 62 R HA -0.144 4.053 4.340 -0.239 0.000 0.207 62 R C 1.257 177.488 176.300 -0.115 0.000 1.040 62 R CA 1.370 57.352 56.100 -0.196 0.000 1.013 62 R CB 0.169 30.110 30.300 -0.598 0.000 0.931 62 R HN -0.414 7.732 8.270 0.063 0.161 0.465 63 Y N 1.282 121.541 120.300 -0.068 0.000 2.128 63 Y HA -0.486 4.090 4.550 0.044 0.000 0.284 63 Y C 1.218 177.113 175.900 -0.007 0.000 1.154 63 Y CA 3.706 61.832 58.100 0.042 0.000 1.149 63 Y CB -0.174 38.442 38.460 0.259 0.000 0.976 63 Y HN -0.386 7.904 8.280 0.175 0.094 0.505 64 K N -2.126 118.237 120.400 -0.060 0.000 2.077 64 K HA -0.494 3.726 4.320 -0.168 0.000 0.213 64 K C 2.416 178.898 176.600 -0.197 0.000 1.051 64 K CA 3.695 59.899 56.287 -0.138 0.000 0.929 64 K CB -0.515 31.950 32.500 -0.059 0.000 0.715 64 K HN -0.625 7.661 8.250 0.059 0.000 0.451 65 L N -2.412 118.707 121.223 -0.173 0.000 2.072 65 L HA -0.276 3.981 4.340 -0.138 0.000 0.205 65 L C 1.660 178.411 176.870 -0.197 0.000 1.079 65 L CA 2.827 57.566 54.840 -0.168 0.000 0.752 65 L CB -0.268 41.692 42.059 -0.166 0.000 0.906 65 L HN -0.780 7.354 8.230 -0.151 0.005 0.436 66 L N -3.236 117.845 121.223 -0.237 0.000 2.042 66 L HA -0.387 3.853 4.340 -0.167 0.000 0.210 66 L C 2.500 179.219 176.870 -0.252 0.000 1.076 66 L CA 2.975 57.685 54.840 -0.217 0.000 0.749 66 L CB 0.093 42.054 42.059 -0.163 0.000 0.893 66 L HN -0.491 7.516 8.230 -0.238 0.080 0.432 67 V N -8.719 110.950 119.914 -0.409 0.000 3.235 67 V HA -0.073 3.896 4.120 -0.251 0.000 0.259 67 V C 0.772 176.743 176.094 -0.205 0.000 1.133 67 V CA 1.378 63.468 62.300 -0.350 0.000 1.128 67 V CB 0.532 32.025 31.823 -0.550 0.000 0.757 67 V HN -0.123 7.737 8.190 -0.534 0.009 0.469 68 S N 1.180 116.767 115.700 -0.189 0.000 2.596 68 S HA 0.103 4.512 4.470 -0.101 0.000 0.248 68 S C -0.190 174.352 174.600 -0.096 0.000 1.162 68 S CA -0.341 57.787 58.200 -0.120 0.000 1.185 68 S CB -0.486 62.650 63.200 -0.107 0.000 0.833 68 S HN -0.462 7.477 8.310 -0.227 0.235 0.472 69 G N 0.489 109.233 108.800 -0.094 0.000 2.682 69 G HA2 0.270 4.192 3.960 -0.062 0.000 0.300 69 G HA3 0.270 4.183 3.960 -0.078 0.000 0.300 69 G C -2.813 172.053 174.900 -0.057 0.000 1.391 69 G CA -1.206 43.851 45.100 -0.072 0.000 0.990 69 G HN -0.660 7.471 8.290 -0.106 0.096 0.501 70 P HA 0.134 4.535 4.420 -0.031 0.000 0.271 70 P C -1.466 175.817 177.300 -0.030 0.000 1.218 70 P CA -0.273 62.807 63.100 -0.033 0.000 0.780 70 P CB 1.170 32.855 31.700 -0.026 0.000 0.901 71 S N 1.318 117.004 115.700 -0.024 0.000 2.689 71 S HA 0.184 4.643 4.470 -0.019 0.000 0.274 71 S C -0.720 173.872 174.600 -0.013 0.000 1.176 71 S CA -0.074 58.114 58.200 -0.019 0.000 1.014 71 S CB 2.090 65.278 63.200 -0.021 0.000 1.071 71 S HN 0.000 8.297 8.310 -0.022 0.000 0.478 72 S N 4.510 120.203 115.700 -0.011 0.000 2.531 72 S HA 0.047 4.512 4.470 -0.008 0.000 0.279 72 S C 1.315 175.911 174.600 -0.006 0.000 1.305 72 S CA 0.617 58.813 58.200 -0.008 0.000 1.058 72 S CB 0.257 63.453 63.200 -0.007 0.000 0.899 72 S HN 0.288 8.592 8.310 -0.011 0.000 0.493 73 G N 0.000 108.797 108.800 -0.005 0.000 5.446 73 G HA2 0.000 nan 3.960 nan 0.000 0.244 73 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 73 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 73 G HN 0.000 8.287 8.290 -0.005 0.000 0.925