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 2dk3_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGVRS QVLKYMVPGA RVIRGLDWKW RDQDGSPQGE GTVTGELHNG DATA SEQUENCE WIDVTWDAGG SNSYRMGAEG KFDLKLAPGY 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 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.901 174.900 0.001 0.000 0.946 1 G CA 0.000 45.100 45.100 0.001 0.000 0.502 2 S N 0.047 115.748 115.700 0.002 0.000 2.526 2 S HA 0.508 4.979 4.470 0.003 0.000 0.293 2 S C -1.077 173.525 174.600 0.003 0.000 1.092 2 S CA 0.330 58.532 58.200 0.003 0.000 0.980 2 S CB 1.717 64.918 63.200 0.003 0.000 1.048 2 S HN 0.055 8.366 8.310 0.002 0.000 0.483 3 S N 0.872 116.574 115.700 0.004 0.000 2.625 3 S HA 0.114 4.587 4.470 0.006 0.000 0.271 3 S C -0.698 173.905 174.600 0.006 0.000 1.161 3 S CA 0.190 58.393 58.200 0.005 0.000 0.820 3 S CB 0.605 63.808 63.200 0.005 0.000 1.137 3 S HN -0.134 8.178 8.310 0.004 0.000 0.470 4 G N 0.755 109.559 108.800 0.007 0.000 2.726 4 G HA2 0.069 4.032 3.960 0.006 0.000 0.198 4 G HA3 0.069 4.033 3.960 0.007 0.000 0.198 4 G C -1.890 173.015 174.900 0.008 0.000 1.195 4 G CA 0.052 45.156 45.100 0.007 0.000 0.951 4 G HN 0.148 8.443 8.290 0.008 0.000 0.532 5 S N 1.230 116.935 115.700 0.008 0.000 2.516 5 S HA 0.009 4.484 4.470 0.008 0.000 0.282 5 S C 0.114 174.720 174.600 0.011 0.000 1.286 5 S CA 0.450 58.656 58.200 0.009 0.000 1.066 5 S CB 0.527 63.732 63.200 0.008 0.000 0.884 5 S HN -0.167 8.147 8.310 0.008 0.000 0.491 6 S N 2.520 118.228 115.700 0.013 0.000 2.554 6 S HA 0.187 4.668 4.470 0.017 0.000 0.278 6 S C -0.319 174.291 174.600 0.017 0.000 1.242 6 S CA -0.013 58.196 58.200 0.017 0.000 1.051 6 S CB 0.841 64.053 63.200 0.020 0.000 0.986 6 S HN 0.129 8.445 8.310 0.011 0.000 0.502 7 G N 3.716 112.528 108.800 0.020 0.000 2.681 7 G HA2 -0.040 3.931 3.960 0.019 0.000 0.210 7 G HA3 -0.040 3.930 3.960 0.017 0.000 0.210 7 G C -2.088 172.827 174.900 0.024 0.000 3.399 7 G CA 0.413 45.525 45.100 0.020 0.000 0.649 7 G HN 0.193 8.496 8.290 0.022 0.000 0.428 8 V N 1.364 121.294 119.914 0.028 0.000 3.012 8 V HA 0.425 4.566 4.120 0.035 0.000 0.307 8 V C -1.117 175.001 176.094 0.040 0.000 1.166 8 V CA -1.787 60.534 62.300 0.034 0.000 0.974 8 V CB 2.689 34.532 31.823 0.033 0.000 1.040 8 V HN 0.060 8.266 8.190 0.027 0.000 0.428 9 R N 4.669 125.204 120.500 0.058 0.000 2.783 9 R HA 0.102 4.478 4.340 0.060 0.000 0.276 9 R C -0.703 175.646 176.300 0.081 0.000 1.223 9 R CA 0.015 56.166 56.100 0.085 0.000 1.173 9 R CB 0.495 30.882 30.300 0.145 0.000 1.157 9 R HN 0.016 8.321 8.270 0.059 0.000 0.600 10 S N -5.484 110.293 115.700 0.129 0.000 3.477 10 S HA -0.366 4.198 4.470 0.157 0.000 0.357 10 S C 0.164 174.775 174.600 0.018 0.000 1.083 10 S CA 0.950 59.220 58.200 0.116 0.000 1.042 10 S CB -0.849 62.443 63.200 0.155 0.000 0.911 10 S HN 0.290 8.736 8.310 0.227 0.000 0.490 11 Q N 0.142 119.926 119.800 -0.026 0.000 2.061 11 Q HA -0.248 4.131 4.340 0.065 0.000 0.195 11 Q C 1.702 177.798 176.000 0.160 0.000 0.967 11 Q CA 2.599 58.438 55.803 0.061 0.000 0.829 11 Q CB 0.067 28.849 28.738 0.074 0.000 0.900 11 Q HN -0.063 8.128 8.270 -0.082 0.030 0.450 12 V N 1.083 120.998 119.914 0.001 0.000 2.380 12 V HA -0.383 3.849 4.120 0.187 0.000 0.251 12 V C 1.664 177.841 176.094 0.139 0.000 1.063 12 V CA 3.380 65.709 62.300 0.048 0.000 1.055 12 V CB -0.289 31.386 31.823 -0.247 0.000 0.657 12 V HN 0.019 8.102 8.190 -0.177 0.000 0.455 13 L N -3.607 117.621 121.223 0.009 0.000 2.261 13 L HA -0.320 4.041 4.340 0.035 0.000 0.216 13 L C 0.720 177.603 176.870 0.021 0.000 1.114 13 L CA 2.324 57.185 54.840 0.035 0.000 0.777 13 L CB -1.001 41.094 42.059 0.060 0.000 0.910 13 L HN -0.331 7.832 8.230 -0.080 0.019 0.440 14 K N -3.696 116.692 120.400 -0.020 0.000 2.288 14 K HA -0.255 3.975 4.320 -0.150 0.000 0.201 14 K C 1.095 177.490 176.600 -0.341 0.000 1.048 14 K CA 1.845 57.992 56.287 -0.233 0.000 0.956 14 K CB 0.125 32.373 32.500 -0.421 0.000 0.746 14 K HN -0.021 8.078 8.250 0.046 0.178 0.461 15 Y N -5.560 114.731 120.300 -0.015 0.000 2.442 15 Y HA 0.062 4.634 4.550 0.037 0.000 0.250 15 Y C -0.139 175.733 175.900 -0.046 0.000 1.113 15 Y CA -1.005 57.096 58.100 0.002 0.000 1.273 15 Y CB 0.421 38.897 38.460 0.026 0.000 1.138 15 Y HN -0.095 8.185 8.280 0.299 0.179 0.522 16 M N 1.834 121.487 119.600 0.088 0.000 3.300 16 M HA -0.065 4.402 4.480 -0.021 0.000 0.237 16 M C -1.016 175.287 176.300 0.005 0.000 1.613 16 M CA -0.163 55.145 55.300 0.015 0.000 1.690 16 M CB -2.835 29.772 32.600 0.011 0.000 1.288 16 M HN -0.473 7.751 8.290 0.100 0.127 0.520 17 V N -2.173 117.741 119.914 0.001 0.000 2.864 17 V HA 0.757 4.883 4.120 0.011 0.000 0.314 17 V C -2.036 174.054 176.094 -0.007 0.000 1.073 17 V CA -4.556 57.749 62.300 0.008 0.000 0.956 17 V CB 1.986 33.826 31.823 0.029 0.000 1.023 17 V HN 0.437 8.595 8.190 -0.008 0.027 0.435 18 P HA -0.162 4.326 4.420 -0.021 -0.081 0.268 18 P C -0.939 176.361 177.300 0.000 0.000 1.282 18 P CA 0.922 64.020 63.100 -0.004 0.000 0.880 18 P CB -1.671 30.037 31.700 0.013 0.000 0.971 19 G N 4.710 113.501 108.800 -0.015 0.000 2.425 19 G HA2 -0.242 3.716 3.960 -0.003 0.000 0.177 19 G HA3 -0.242 3.732 3.960 0.022 0.000 0.177 19 G C -1.080 173.832 174.900 0.019 0.000 0.999 19 G CA -0.204 44.899 45.100 0.005 0.000 0.723 19 G HN 0.454 8.617 8.290 -0.042 0.102 0.491 20 A N 0.571 123.381 122.820 -0.017 0.000 2.257 20 A HA 0.138 4.547 4.320 0.148 0.000 0.290 20 A C -1.577 175.887 177.584 -0.200 0.000 1.201 20 A CA -0.679 51.325 52.037 -0.056 0.000 0.863 20 A CB 1.390 20.287 19.000 -0.171 0.000 1.256 20 A HN -0.439 7.687 8.150 -0.040 0.000 0.506 21 R N -2.788 117.431 120.500 -0.468 0.000 2.514 21 R HA 0.339 4.686 4.340 -0.209 -0.133 0.301 21 R C -0.588 175.454 176.300 -0.431 0.000 0.962 21 R CA -1.826 54.074 56.100 -0.333 0.000 0.882 21 R CB 1.275 31.525 30.300 -0.083 0.000 1.143 21 R HN 0.097 7.742 8.270 -1.041 0.000 0.452 22 V N -1.601 118.145 119.914 -0.280 0.000 3.087 22 V HA 0.906 5.100 4.120 -0.212 -0.201 0.306 22 V C -2.152 173.894 176.094 -0.080 0.000 1.187 22 V CA -1.708 60.460 62.300 -0.220 0.000 0.999 22 V CB 3.947 35.622 31.823 -0.246 0.000 1.049 22 V HN -0.318 7.722 8.190 -0.249 0.000 0.431 23 I N -4.563 116.033 120.570 0.044 0.000 3.264 23 I HA 0.620 5.078 4.170 0.480 0.000 0.315 23 I C -1.524 174.712 176.117 0.197 0.000 1.154 23 I CA -3.174 58.248 61.300 0.203 0.000 0.962 23 I CB 3.995 42.028 38.000 0.056 0.000 1.265 23 I HN 0.734 8.833 8.210 -0.007 0.106 0.463 24 R N -0.169 120.309 120.500 -0.036 0.000 2.583 24 R HA -0.134 4.295 4.340 0.149 0.000 0.274 24 R C -0.275 176.060 176.300 0.058 0.000 0.998 24 R CA 0.741 56.699 56.100 -0.236 0.000 1.081 24 R CB -0.420 29.167 30.300 -1.188 0.000 0.940 24 R HN 0.406 8.568 8.270 -0.180 0.000 0.413 25 G N 1.345 110.334 108.800 0.315 0.000 2.557 25 G HA2 0.318 4.349 3.960 0.118 0.000 0.302 25 G HA3 0.318 4.484 3.960 0.239 -0.063 0.302 25 G C -0.478 174.540 174.900 0.197 0.000 1.311 25 G CA -1.747 43.480 45.100 0.212 0.000 1.030 25 G HN 0.231 8.917 8.290 0.660 0.000 0.509 26 L N -1.672 119.637 121.223 0.142 0.000 2.217 26 L HA -0.194 4.199 4.340 0.088 0.000 0.211 26 L C 0.481 177.424 176.870 0.122 0.000 1.107 26 L CA 1.702 56.607 54.840 0.108 0.000 0.783 26 L CB 0.010 42.115 42.059 0.078 0.000 0.919 26 L HN 0.459 8.769 8.230 0.134 0.000 0.442 27 D N -3.300 117.184 120.400 0.140 0.000 2.538 27 D HA 0.050 4.709 4.640 0.032 0.000 0.234 27 D C -0.607 175.743 176.300 0.084 0.000 1.191 27 D CA 0.077 54.122 54.000 0.075 0.000 0.828 27 D CB -0.033 40.791 40.800 0.038 0.000 0.981 27 D HN -0.636 7.807 8.370 0.169 0.029 0.490 28 W N 2.073 123.359 121.300 -0.023 0.000 2.510 28 W HA -0.104 4.593 4.660 0.062 0.000 0.388 28 W C -0.762 175.684 176.519 -0.122 0.000 1.092 28 W CA -0.104 57.234 57.345 -0.012 0.000 1.562 28 W CB -1.153 28.316 29.460 0.015 0.000 1.603 28 W HN -0.726 7.523 8.180 0.307 0.115 0.396 29 K N 3.599 123.729 120.400 -0.451 0.000 2.374 29 K HA 0.155 4.349 4.320 -0.210 0.000 0.196 29 K C -0.411 175.857 176.600 -0.554 0.000 1.023 29 K CA -0.402 55.582 56.287 -0.506 0.000 1.103 29 K CB -0.037 32.050 32.500 -0.688 0.000 0.848 29 K HN -0.620 7.207 8.250 -0.706 0.000 0.528 30 W N -0.654 120.464 121.300 -0.303 0.000 2.332 30 W HA 0.158 4.764 4.660 -0.090 0.000 0.351 30 W C -0.045 176.527 176.519 0.087 0.000 1.195 30 W CA -1.944 55.272 57.345 -0.215 0.000 1.334 30 W CB 0.851 30.084 29.460 -0.379 0.000 1.206 30 W HN -0.544 7.021 8.180 -0.925 0.060 0.637 31 R N -0.390 120.345 120.500 0.392 0.000 2.783 31 R HA -0.120 4.413 4.340 0.322 0.000 0.276 31 R C -0.673 175.892 176.300 0.441 0.000 1.223 31 R CA -0.347 55.960 56.100 0.345 0.000 1.173 31 R CB 0.647 31.070 30.300 0.205 0.000 1.157 31 R HN 0.217 8.711 8.270 0.373 0.000 0.600 32 D N 0.511 121.052 120.400 0.236 0.000 2.489 32 D HA -0.079 4.630 4.640 0.116 0.000 0.237 32 D C 0.793 177.143 176.300 0.083 0.000 1.212 32 D CA 0.999 55.068 54.000 0.115 0.000 1.058 32 D CB -1.263 39.538 40.800 0.001 0.000 1.098 32 D HN 0.213 8.683 8.370 0.166 0.000 0.509 33 Q N 1.482 121.367 119.800 0.143 0.000 2.119 33 Q HA -0.193 4.193 4.340 0.076 0.000 0.201 33 Q C 0.751 176.708 176.000 -0.073 0.000 0.972 33 Q CA 2.459 58.299 55.803 0.061 0.000 0.847 33 Q CB 0.118 28.940 28.738 0.140 0.000 0.903 33 Q HN -0.130 8.324 8.270 0.343 0.022 0.433 34 D N -3.736 116.481 120.400 -0.305 0.000 2.676 34 D HA -0.053 4.534 4.640 -0.088 0.000 0.239 34 D C -0.013 176.210 176.300 -0.129 0.000 1.213 34 D CA -1.084 52.746 54.000 -0.283 0.000 0.835 34 D CB -1.705 38.705 40.800 -0.649 0.000 1.009 34 D HN 0.057 8.190 8.370 -0.396 0.000 0.479 35 G N -0.893 107.867 108.800 -0.066 0.000 2.907 35 G HA2 -0.422 3.528 3.960 -0.017 0.000 0.242 35 G HA3 -0.422 3.528 3.960 -0.017 0.000 0.242 35 G C -1.694 173.167 174.900 -0.065 0.000 1.448 35 G CA -0.018 45.060 45.100 -0.037 0.000 0.911 35 G HN -0.809 7.338 8.290 -0.047 0.115 0.553 36 S N -1.616 114.059 115.700 -0.043 0.000 2.599 36 S HA 0.325 4.819 4.470 -0.080 -0.072 0.287 36 S C -1.305 173.273 174.600 -0.036 0.000 1.105 36 S CA -1.676 56.492 58.200 -0.053 0.000 0.899 36 S CB 1.357 64.531 63.200 -0.042 0.000 1.100 36 S HN -0.151 8.145 8.310 -0.024 0.000 0.482 37 P HA 0.223 4.605 4.420 -0.063 0.000 0.273 37 P C -1.851 175.394 177.300 -0.090 0.000 1.250 37 P CA -0.367 62.696 63.100 -0.061 0.000 0.793 37 P CB 0.509 32.179 31.700 -0.050 0.000 1.011 38 Q N -1.582 118.140 119.800 -0.131 0.000 2.568 38 Q HA -0.441 3.743 4.340 -0.259 0.000 0.367 38 Q C -0.430 175.486 176.000 -0.140 0.000 1.138 38 Q CA 0.955 56.641 55.803 -0.195 0.000 1.109 38 Q CB -0.033 28.569 28.738 -0.227 0.000 1.138 38 Q HN 0.059 8.255 8.270 -0.123 0.000 0.419 39 G N 1.709 110.417 108.800 -0.153 0.000 2.725 39 G HA2 0.076 4.019 3.960 -0.028 0.000 0.288 39 G HA3 0.076 4.030 3.960 -0.009 0.000 0.288 39 G C -2.320 172.611 174.900 0.053 0.000 1.399 39 G CA -0.526 44.550 45.100 -0.040 0.000 0.859 39 G HN -0.413 7.886 8.290 -0.256 -0.163 0.479 40 E N -1.204 119.075 120.200 0.131 0.000 2.319 40 E HA 0.079 4.584 4.350 0.259 0.000 0.268 40 E C -0.569 176.245 176.600 0.357 0.000 1.050 40 E CA -0.199 56.331 56.400 0.216 0.000 0.878 40 E CB 1.093 30.854 29.700 0.101 0.000 1.066 40 E HN 0.056 8.470 8.360 0.090 0.000 0.406 41 G N 0.270 109.226 108.800 0.259 0.000 3.016 41 G HA2 0.421 4.490 3.960 0.181 0.000 0.270 41 G HA3 0.421 3.829 3.960 -0.920 0.000 0.270 41 G C -2.148 172.602 174.900 -0.250 0.000 1.352 41 G CA -1.665 43.369 45.100 -0.109 0.000 1.060 41 G HN 0.153 8.553 8.290 0.183 0.000 0.538 42 T N 1.755 116.095 114.554 -0.356 0.000 3.186 42 T HA 0.307 4.697 4.350 -0.211 -0.167 0.320 42 T C -0.851 173.698 174.700 -0.252 0.000 0.955 42 T CA -0.774 61.188 62.100 -0.229 0.000 1.030 42 T CB 2.085 70.892 68.868 -0.102 0.000 1.013 42 T HN -0.054 7.885 8.240 -0.502 0.000 0.454 43 V N 8.183 127.954 119.914 -0.239 0.000 2.814 43 V HA -0.413 3.688 4.120 -0.209 -0.107 0.307 43 V C 0.039 176.073 176.094 -0.100 0.000 1.089 43 V CA 2.155 64.349 62.300 -0.176 0.000 1.212 43 V CB -0.002 31.738 31.823 -0.139 0.000 0.912 43 V HN 0.230 8.272 8.190 -0.247 0.000 0.497 44 T N 5.926 120.440 114.554 -0.067 0.000 2.969 44 T HA 0.173 4.509 4.350 -0.024 0.000 0.258 44 T C -0.323 174.380 174.700 0.005 0.000 0.962 44 T CA -0.907 61.178 62.100 -0.026 0.000 0.903 44 T CB 1.258 70.114 68.868 -0.019 0.000 1.177 44 T HN 0.333 8.424 8.240 -0.070 0.107 0.511 45 G N 1.509 110.317 108.800 0.012 0.000 2.533 45 G HA2 0.298 4.294 3.960 0.060 0.000 0.304 45 G HA3 0.298 4.305 3.960 0.078 0.000 0.304 45 G C -2.339 172.585 174.900 0.039 0.000 1.263 45 G CA -1.304 43.827 45.100 0.051 0.000 0.964 45 G HN -0.723 7.563 8.290 -0.007 0.000 0.479 46 E N -0.735 119.510 120.200 0.076 0.000 2.283 46 E HA -0.148 4.219 4.350 0.028 0.000 0.278 46 E C -0.321 176.291 176.600 0.020 0.000 1.027 46 E CA -0.529 55.906 56.400 0.058 0.000 0.843 46 E CB 1.046 30.794 29.700 0.080 0.000 1.062 46 E HN -0.017 8.413 8.360 0.117 0.000 0.401 47 L N 6.195 127.408 121.223 -0.017 0.000 2.742 47 L HA -0.275 4.033 4.340 -0.168 -0.068 0.275 47 L C -1.033 175.834 176.870 -0.004 0.000 1.141 47 L CA 0.650 55.451 54.840 -0.065 0.000 0.987 47 L CB -0.323 41.733 42.059 -0.005 0.000 1.319 47 L HN -0.136 8.095 8.230 0.002 0.000 0.478 48 H N 5.671 124.823 119.070 0.137 0.000 2.481 48 H HA 0.233 4.846 4.556 0.095 0.000 0.333 48 H C -0.087 175.347 175.328 0.177 0.000 1.066 48 H CA -2.143 53.979 56.048 0.124 0.000 1.209 48 H CB 1.122 30.940 29.762 0.094 0.000 1.445 48 H HN 0.674 8.413 8.280 -0.741 0.096 0.488 49 N N 3.513 122.377 118.700 0.273 0.000 2.693 49 N HA -0.371 4.477 4.740 0.181 0.000 0.249 49 N C -0.074 175.606 175.510 0.283 0.000 1.119 49 N CA 0.788 53.991 53.050 0.255 0.000 0.717 49 N CB -0.854 37.800 38.487 0.278 0.000 1.071 49 N HN 0.845 9.355 8.380 0.216 0.000 0.555 50 G N -7.203 101.697 108.800 0.167 0.000 2.171 50 G HA2 -0.386 3.579 3.960 0.009 0.000 0.238 50 G HA3 -0.386 3.654 3.960 0.009 -0.075 0.238 50 G C -1.797 173.019 174.900 -0.140 0.000 1.039 50 G CA 0.061 45.179 45.100 0.030 0.000 0.759 50 G HN 0.277 8.619 8.290 0.138 0.031 0.501 51 W N -1.517 119.720 121.300 -0.105 0.000 3.036 51 W HA 0.455 5.227 4.660 -0.066 -0.152 0.337 51 W C -2.055 174.188 176.519 -0.459 0.000 1.055 51 W CA -1.260 55.968 57.345 -0.194 0.000 1.248 51 W CB 2.472 31.866 29.460 -0.110 0.000 1.335 51 W HN -0.673 7.517 8.180 0.069 0.031 0.446 52 I N 2.345 122.895 120.570 -0.033 0.000 2.569 52 I HA 0.583 4.636 4.170 -0.195 0.000 0.296 52 I C -2.626 173.533 176.117 0.070 0.000 1.028 52 I CA -2.649 58.615 61.300 -0.059 0.000 1.082 52 I CB 4.176 42.158 38.000 -0.029 0.000 1.264 52 I HN -0.220 8.004 8.210 0.024 0.000 0.429 53 D N 7.946 128.379 120.400 0.055 0.000 2.229 53 D HA 0.543 5.461 4.640 0.140 -0.194 0.249 53 D C -1.230 175.084 176.300 0.022 0.000 1.027 53 D CA -0.369 53.682 54.000 0.086 0.000 0.923 53 D CB 1.863 42.712 40.800 0.082 0.000 1.174 53 D HN 0.239 8.623 8.370 0.024 0.000 0.443 54 V N 0.714 120.630 119.914 0.002 0.000 2.817 54 V HA 0.263 4.364 4.120 -0.180 -0.090 0.303 54 V C -2.352 173.602 176.094 -0.234 0.000 1.151 54 V CA -1.462 60.718 62.300 -0.201 0.000 0.929 54 V CB 3.692 35.247 31.823 -0.447 0.000 1.030 54 V HN -0.144 8.098 8.190 0.087 0.000 0.427 55 T N 11.735 126.168 114.554 -0.201 0.000 3.005 55 T HA 0.214 4.701 4.350 0.022 -0.124 0.323 55 T C -0.487 174.168 174.700 -0.075 0.000 1.131 55 T CA 0.808 62.864 62.100 -0.072 0.000 0.977 55 T CB -0.459 68.403 68.868 -0.009 0.000 1.055 55 T HN -0.057 8.069 8.240 -0.191 0.000 0.562 56 W N 6.835 128.188 121.300 0.089 0.000 2.124 56 W HA -0.307 4.387 4.660 0.056 0.000 0.356 56 W C 0.592 177.142 176.519 0.052 0.000 1.302 56 W CA 1.316 58.704 57.345 0.072 0.000 1.293 56 W CB -0.061 29.458 29.460 0.097 0.000 1.199 56 W HN -0.170 8.101 8.180 0.151 0.000 0.606 57 D N 1.440 122.025 120.400 0.308 0.000 2.103 57 D HA -0.295 4.425 4.640 0.133 0.000 0.199 57 D C 1.107 177.500 176.300 0.155 0.000 0.978 57 D CA 2.494 56.599 54.000 0.175 0.000 0.829 57 D CB 0.263 41.145 40.800 0.137 0.000 0.981 57 D HN 0.273 8.876 8.370 0.389 0.000 0.464 58 A N -0.916 122.003 122.820 0.166 0.000 1.954 58 A HA -0.211 4.156 4.320 0.078 0.000 0.222 58 A C 0.087 177.736 177.584 0.108 0.000 1.199 58 A CA 1.596 53.698 52.037 0.109 0.000 0.657 58 A CB 0.106 19.154 19.000 0.079 0.000 0.823 58 A HN 0.157 8.430 8.150 0.206 0.000 0.463 59 G N -4.969 103.920 108.800 0.148 0.000 2.604 59 G HA2 -0.127 3.902 3.960 0.115 0.000 0.225 59 G HA3 -0.127 3.887 3.960 0.090 0.000 0.225 59 G C -1.249 173.733 174.900 0.136 0.000 1.059 59 G CA -0.687 44.485 45.100 0.121 0.000 1.203 59 G HN -0.435 7.967 8.290 0.211 0.014 0.630 60 G N -0.160 108.754 108.800 0.191 0.000 2.387 60 G HA2 -0.110 3.931 3.960 0.135 0.000 0.309 60 G HA3 -0.110 3.968 3.960 0.196 0.000 0.309 60 G C -3.116 171.957 174.900 0.288 0.000 1.641 60 G CA 0.656 45.876 45.100 0.199 0.000 0.904 60 G HN -0.593 7.829 8.290 0.219 0.000 0.661 61 S N 1.371 117.185 115.700 0.190 0.000 2.542 61 S HA 0.885 5.717 4.470 0.253 -0.210 0.293 61 S C -1.337 173.337 174.600 0.123 0.000 1.089 61 S CA -2.203 56.101 58.200 0.173 0.000 0.961 61 S CB 2.085 65.334 63.200 0.082 0.000 1.062 61 S HN 0.007 8.394 8.310 0.129 0.000 0.483 62 N N 4.836 123.614 118.700 0.130 0.000 3.046 62 N HA 0.218 4.931 4.740 -0.045 0.000 0.243 62 N C -2.272 173.204 175.510 -0.056 0.000 1.452 62 N CA -0.485 52.542 53.050 -0.040 0.000 0.882 62 N CB 2.865 41.225 38.487 -0.212 0.000 1.425 62 N HN -0.212 8.297 8.380 0.214 0.000 0.517 63 S N -0.616 115.019 115.700 -0.108 0.000 2.537 63 S HA 0.243 5.009 4.470 0.187 -0.184 0.275 63 S C -1.090 173.535 174.600 0.042 0.000 1.272 63 S CA -0.158 58.112 58.200 0.116 0.000 1.050 63 S CB 0.844 64.196 63.200 0.253 0.000 0.961 63 S HN 0.116 8.335 8.310 -0.152 0.000 0.496 64 Y N 3.406 123.843 120.300 0.229 0.000 2.462 64 Y HA 0.182 4.764 4.550 0.054 0.000 0.346 64 Y C -0.239 175.369 175.900 -0.486 0.000 0.976 64 Y CA -0.701 57.392 58.100 -0.011 0.000 1.044 64 Y CB 4.245 42.732 38.460 0.045 0.000 1.230 64 Y HN 0.165 8.656 8.280 0.351 0.000 0.455 65 R N 3.434 123.513 120.500 -0.702 0.000 2.446 65 R HA -0.101 3.067 4.340 -1.955 0.000 0.314 65 R C -0.534 175.514 176.300 -0.421 0.000 1.003 65 R CA 1.536 57.016 56.100 -1.033 0.000 1.018 65 R CB -0.072 29.834 30.300 -0.657 0.000 0.945 65 R HN 0.703 8.768 8.270 -0.342 0.000 0.419 66 M N 4.575 123.940 119.600 -0.391 0.000 2.809 66 M HA 0.262 4.917 4.480 0.177 -0.069 0.388 66 M C -0.503 175.790 176.300 -0.012 0.000 1.248 66 M CA -1.854 53.449 55.300 0.004 0.000 0.885 66 M CB -0.215 32.437 32.600 0.087 0.000 1.386 66 M HN -0.045 7.867 8.290 -0.630 0.000 0.509 67 G N -2.494 106.105 108.800 -0.334 0.000 3.033 67 G HA2 -0.167 3.443 3.960 -0.584 0.000 0.208 67 G HA3 -0.167 3.729 3.960 -0.106 0.000 0.208 67 G C 0.572 175.344 174.900 -0.213 0.000 1.006 67 G CA 0.823 45.734 45.100 -0.316 0.000 0.808 67 G HN -0.494 7.482 8.290 -0.422 0.061 0.499 68 A N 2.039 124.724 122.820 -0.225 0.000 1.929 68 A HA -0.269 4.084 4.320 0.055 0.000 0.221 68 A C 0.337 177.910 177.584 -0.019 0.000 1.211 68 A CA 2.742 54.749 52.037 -0.050 0.000 0.657 68 A CB -0.332 18.678 19.000 0.017 0.000 0.827 68 A HN -0.446 7.486 8.150 -0.364 0.000 0.462 69 E N -3.491 116.650 120.200 -0.097 0.000 2.603 69 E HA 0.078 4.414 4.350 -0.023 0.000 0.211 69 E C -0.308 176.209 176.600 -0.138 0.000 0.995 69 E CA -0.998 55.362 56.400 -0.066 0.000 0.990 69 E CB 0.304 29.991 29.700 -0.021 0.000 1.036 69 E HN -0.208 8.033 8.360 -0.193 0.003 0.475 70 G N -0.028 108.628 108.800 -0.240 0.000 2.142 70 G HA2 -0.390 3.321 3.960 -0.414 0.000 0.225 70 G HA3 -0.390 3.440 3.960 -0.216 0.000 0.225 70 G C -1.351 173.282 174.900 -0.444 0.000 1.015 70 G CA 0.366 45.267 45.100 -0.332 0.000 0.716 70 G HN -0.182 7.719 8.290 -0.259 0.235 0.508 71 K N -1.490 118.617 120.400 -0.488 0.000 2.545 71 K HA 0.256 4.364 4.320 -0.354 0.000 0.252 71 K C -1.768 174.590 176.600 -0.403 0.000 0.948 71 K CA -1.507 54.549 56.287 -0.385 0.000 0.827 71 K CB 1.387 33.769 32.500 -0.196 0.000 1.128 71 K HN -0.508 7.468 8.250 -0.456 0.000 0.429 72 F N 4.774 124.705 119.950 -0.032 0.000 2.368 72 F HA 0.106 4.713 4.527 -0.048 -0.108 0.362 72 F C -0.055 175.761 175.800 0.027 0.000 1.137 72 F CA -0.759 57.230 58.000 -0.018 0.000 1.161 72 F CB -0.632 38.365 39.000 -0.005 0.000 1.265 72 F HN 0.365 8.554 8.300 -0.186 0.000 0.530 73 D N 3.511 124.026 120.400 0.192 0.000 2.289 73 D HA 0.003 4.776 4.640 0.223 0.000 0.207 73 D C -0.833 175.632 176.300 0.274 0.000 0.966 73 D CA 2.999 57.132 54.000 0.221 0.000 0.868 73 D CB 1.076 42.018 40.800 0.238 0.000 0.943 73 D HN 0.669 9.119 8.370 0.132 0.000 0.514 74 L N -4.835 116.513 121.223 0.209 0.000 2.330 74 L HA 0.435 5.046 4.340 0.235 -0.130 0.271 74 L C -1.030 175.892 176.870 0.087 0.000 1.013 74 L CA -1.259 53.677 54.840 0.160 0.000 0.816 74 L CB 3.308 45.416 42.059 0.082 0.000 1.287 74 L HN -0.840 7.484 8.230 0.206 0.030 0.435 75 K N -1.708 118.711 120.400 0.033 0.000 2.522 75 K HA 0.347 4.614 4.320 -0.089 0.000 0.275 75 K C -2.151 174.388 176.600 -0.101 0.000 1.006 75 K CA -2.124 54.134 56.287 -0.049 0.000 0.890 75 K CB 3.338 35.821 32.500 -0.029 0.000 1.475 75 K HN 0.333 8.618 8.250 0.058 0.000 0.441 76 L N -0.152 120.978 121.223 -0.156 0.000 2.485 76 L HA -0.113 4.183 4.340 -0.298 -0.135 0.275 76 L C 0.637 177.433 176.870 -0.122 0.000 1.207 76 L CA 0.324 55.042 54.840 -0.205 0.000 0.855 76 L CB -0.024 41.905 42.059 -0.217 0.000 1.114 76 L HN 0.254 8.385 8.230 -0.165 0.000 0.485 77 A N 2.828 125.573 122.820 -0.126 0.000 2.448 77 A HA 0.045 4.348 4.320 -0.029 0.000 0.239 77 A C -1.330 176.265 177.584 0.017 0.000 1.080 77 A CA -1.465 50.555 52.037 -0.029 0.000 0.779 77 A CB -0.557 18.444 19.000 0.001 0.000 1.026 77 A HN -0.201 7.796 8.150 -0.256 0.000 0.499 78 P HA -0.182 4.235 4.420 -0.005 0.000 0.259 78 P C -0.456 176.856 177.300 0.021 0.000 1.635 78 P CA 0.671 63.774 63.100 0.006 0.000 1.199 78 P CB -2.173 29.524 31.700 -0.006 0.000 1.850 79 G N 2.825 111.644 108.800 0.032 0.000 2.273 79 G HA2 -0.267 3.694 3.960 0.003 0.000 0.162 79 G HA3 -0.267 3.705 3.960 0.020 0.000 0.162 79 G C -1.578 173.349 174.900 0.044 0.000 1.006 79 G CA -0.357 44.757 45.100 0.024 0.000 0.704 79 G HN 0.084 8.372 8.290 0.032 0.021 0.487 80 Y N 1.862 122.129 120.300 -0.055 0.000 2.304 80 Y HA 0.057 4.585 4.550 -0.036 0.000 0.328 80 Y C -1.189 174.666 175.900 -0.076 0.000 1.123 80 Y CA 0.240 58.308 58.100 -0.055 0.000 1.218 80 Y CB 0.821 39.247 38.460 -0.057 0.000 1.207 80 Y HN -0.559 7.719 8.280 0.167 0.102 0.495 81 S N 7.155 122.525 115.700 -0.549 0.000 2.502 81 S HA 0.139 4.539 4.470 -0.117 0.000 0.304 81 S C -0.784 173.580 174.600 -0.393 0.000 1.097 81 S CA -0.763 57.251 58.200 -0.310 0.000 1.045 81 S CB 3.125 66.211 63.200 -0.190 0.000 1.019 81 S HN 0.131 7.918 8.310 -0.872 0.000 0.481 82 G N 1.879 110.719 108.800 0.065 0.000 2.614 82 G HA2 -0.194 4.160 3.960 0.657 0.000 0.229 82 G HA3 -0.194 4.098 3.960 0.553 0.000 0.229 82 G C -1.805 173.134 174.900 0.064 0.000 1.232 82 G CA -1.014 44.297 45.100 0.351 0.000 0.857 82 G HN 0.152 8.494 8.290 0.086 0.000 0.560 83 P HA -0.057 4.344 4.420 -0.032 0.000 0.271 83 P C -0.512 176.794 177.300 0.009 0.000 1.233 83 P CA -0.409 62.705 63.100 0.024 0.000 0.764 83 P CB 0.524 32.260 31.700 0.061 0.000 0.825 84 S N 3.691 119.382 115.700 -0.015 0.000 2.558 84 S HA -0.093 4.374 4.470 -0.006 0.000 0.293 84 S C 0.640 175.237 174.600 -0.006 0.000 1.292 84 S CA 0.787 58.980 58.200 -0.011 0.000 1.063 84 S CB 0.524 63.712 63.200 -0.020 0.000 0.831 84 S HN 0.239 8.528 8.310 -0.035 0.000 0.499 85 S N 5.633 121.329 115.700 -0.006 0.000 2.527 85 S HA 0.123 4.589 4.470 -0.007 0.000 0.225 85 S C -0.475 174.121 174.600 -0.007 0.000 1.046 85 S CA 0.265 58.460 58.200 -0.007 0.000 0.929 85 S CB 0.633 63.827 63.200 -0.010 0.000 0.851 85 S HN 0.550 8.858 8.310 -0.005 0.000 0.565 86 G N 0.000 108.796 108.800 -0.006 0.000 5.446 86 G HA2 0.000 nan 3.960 nan 0.000 0.244 86 G HA3 0.000 3.957 3.960 -0.006 0.000 0.244 86 G CA 0.000 45.097 45.100 -0.006 0.000 0.502 86 G HN 0.000 8.286 8.290 -0.006 0.000 0.925