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 2jx5_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLVIVRLQDQ TLPFELPAGA RASQLSNLLS SSGMAFSLHT QGRVLSEAAE DATA SEQUENCE LNDKMVIDAF VPADGAGLE 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 M HA 0.000 4.495 4.480 0.025 0.000 0.000 1 M C 0.000 176.324 176.300 0.040 0.000 0.000 1 M CA 0.000 55.317 55.300 0.029 0.000 0.000 1 M CB 0.000 32.615 32.600 0.025 0.000 0.000 2 L N 1.373 122.621 121.223 0.041 0.000 2.343 2 L HA 0.576 5.077 4.340 0.066 -0.121 0.275 2 L C -1.327 175.583 176.870 0.067 0.000 1.056 2 L CA -1.162 53.711 54.840 0.056 0.000 0.804 2 L CB 2.684 44.769 42.059 0.043 0.000 1.203 2 L HN -0.065 8.441 8.230 0.034 -0.255 0.440 3 V N 3.640 123.615 119.914 0.102 0.000 2.567 3 V HA 0.203 4.484 4.120 0.079 -0.114 0.298 3 V C -1.967 174.223 176.094 0.159 0.000 1.047 3 V CA -0.914 61.452 62.300 0.110 0.000 0.880 3 V CB 2.906 34.785 31.823 0.093 0.000 1.009 3 V HN 0.635 8.900 8.190 0.125 0.000 0.429 4 I N 7.694 128.336 120.570 0.119 0.000 2.269 4 I HA 0.088 4.349 4.170 0.151 0.000 0.293 4 I C -0.865 175.339 176.117 0.146 0.000 1.106 4 I CA -1.859 59.518 61.300 0.128 0.000 1.248 4 I CB -1.239 36.808 38.000 0.079 0.000 1.444 4 I HN 0.760 8.898 8.210 0.088 0.124 0.497 5 V N 9.880 129.940 119.914 0.243 0.000 2.455 5 V HA 0.031 4.421 4.120 0.118 -0.199 0.273 5 V C -0.913 175.284 176.094 0.172 0.000 1.045 5 V CA 0.409 62.831 62.300 0.204 0.000 0.976 5 V CB 0.521 32.491 31.823 0.245 0.000 0.993 5 V HN -0.104 8.314 8.190 0.381 0.000 0.475 6 R N 7.243 127.802 120.500 0.097 0.000 2.207 6 R HA 0.324 4.795 4.340 0.067 -0.090 0.334 6 R C -1.171 175.137 176.300 0.012 0.000 1.013 6 R CA -1.345 54.789 56.100 0.058 0.000 0.858 6 R CB 0.788 31.112 30.300 0.039 0.000 1.094 6 R HN 0.691 9.007 8.270 0.077 0.000 0.457 7 L N 3.911 125.132 121.223 -0.004 0.000 2.468 7 L HA 0.044 4.251 4.340 -0.221 0.000 0.254 7 L C 1.825 178.611 176.870 -0.140 0.000 1.171 7 L CA 0.205 54.976 54.840 -0.115 0.000 0.809 7 L CB 0.972 42.994 42.059 -0.062 0.000 1.155 7 L HN 0.348 8.501 8.230 0.030 0.094 0.473 8 Q N 1.153 120.810 119.800 -0.240 0.000 2.066 8 Q HA -0.442 3.820 4.340 -0.130 0.000 0.216 8 Q C 0.202 176.161 176.000 -0.067 0.000 1.035 8 Q CA 2.950 58.663 55.803 -0.150 0.000 0.897 8 Q CB -0.433 28.209 28.738 -0.160 0.000 1.010 8 Q HN 0.360 8.388 8.270 -0.404 0.000 0.416 9 D N -3.177 117.189 120.400 -0.057 0.000 2.908 9 D HA 0.209 4.838 4.640 -0.018 0.000 0.361 9 D C -1.717 174.572 176.300 -0.018 0.000 1.416 9 D CA -0.282 53.702 54.000 -0.026 0.000 0.796 9 D CB 0.180 40.969 40.800 -0.020 0.000 1.185 9 D HN -0.006 8.320 8.370 -0.073 0.000 0.451 10 Q N -1.659 118.131 119.800 -0.017 0.000 2.648 10 Q HA 0.267 4.608 4.340 0.001 0.000 0.300 10 Q C -2.023 173.985 176.000 0.014 0.000 0.954 10 Q CA -0.794 55.008 55.803 -0.001 0.000 0.757 10 Q CB 4.334 33.072 28.738 0.002 0.000 1.482 10 Q HN -0.222 7.913 8.270 -0.027 0.118 0.437 11 T N 1.817 116.384 114.554 0.021 0.000 2.886 11 T HA 0.317 4.698 4.350 0.052 0.000 0.292 11 T C -1.567 173.152 174.700 0.033 0.000 1.012 11 T CA -0.497 61.625 62.100 0.036 0.000 0.982 11 T CB 1.440 70.323 68.868 0.026 0.000 1.018 11 T HN 0.256 8.504 8.240 0.014 0.000 0.451 12 L N 4.560 125.819 121.223 0.060 0.000 2.614 12 L HA 0.505 4.819 4.340 -0.044 0.000 0.264 12 L C -3.079 173.795 176.870 0.006 0.000 0.940 12 L CA -2.362 52.477 54.840 -0.002 0.000 0.903 12 L CB 3.877 45.925 42.059 -0.019 0.000 1.306 12 L HN 0.386 8.677 8.230 0.102 0.000 0.410 13 P HA 0.173 4.751 4.420 0.095 -0.102 0.272 13 P C -1.698 175.479 177.300 -0.205 0.000 1.240 13 P CA -0.661 62.420 63.100 -0.031 0.000 0.791 13 P CB 0.749 32.421 31.700 -0.046 0.000 0.978 14 F N -1.570 118.389 119.950 0.014 0.000 2.596 14 F HA 0.175 4.708 4.527 0.010 0.000 0.311 14 F C -1.709 174.096 175.800 0.008 0.000 1.116 14 F CA -0.498 57.508 58.000 0.011 0.000 0.957 14 F CB 4.956 43.964 39.000 0.013 0.000 1.250 14 F HN 0.093 8.507 8.300 0.190 0.000 0.444 15 E N 4.882 125.186 120.200 0.174 0.000 2.146 15 E HA 0.106 4.508 4.350 0.086 0.000 0.282 15 E C -1.733 174.934 176.600 0.110 0.000 0.989 15 E CA -0.461 56.002 56.400 0.104 0.000 0.799 15 E CB 1.064 30.796 29.700 0.053 0.000 1.088 15 E HN 0.210 8.666 8.360 0.160 0.000 0.397 16 L N 6.536 127.808 121.223 0.080 0.000 2.303 16 L HA 0.548 4.922 4.340 0.058 0.000 0.266 16 L C -1.731 175.161 176.870 0.037 0.000 1.011 16 L CA -2.902 51.972 54.840 0.056 0.000 0.818 16 L CB 1.417 43.503 42.059 0.045 0.000 1.326 16 L HN 0.329 8.603 8.230 0.073 0.000 0.435 17 P HA 0.045 4.477 4.420 0.019 0.000 0.275 17 P C -1.473 175.837 177.300 0.016 0.000 1.270 17 P CA -0.823 62.288 63.100 0.019 0.000 0.791 17 P CB 0.510 32.218 31.700 0.013 0.000 1.089 18 A N -0.962 121.866 122.820 0.013 0.000 2.511 18 A HA -0.045 4.283 4.320 0.013 0.000 0.242 18 A C 0.749 178.339 177.584 0.010 0.000 1.069 18 A CA 1.027 53.071 52.037 0.012 0.000 0.763 18 A CB 0.086 19.091 19.000 0.010 0.000 1.001 18 A HN -0.051 8.106 8.150 0.012 0.000 0.498 19 G N -0.072 108.734 108.800 0.010 0.000 2.269 19 G HA2 -0.413 3.553 3.960 0.010 0.000 0.277 19 G HA3 -0.413 3.551 3.960 0.008 0.000 0.277 19 G C -0.337 174.568 174.900 0.008 0.000 1.008 19 G CA 0.249 45.354 45.100 0.009 0.000 0.774 19 G HN 0.424 8.721 8.290 0.012 0.000 0.511 20 A N -1.623 121.202 122.820 0.010 0.000 2.482 20 A HA -0.207 4.115 4.320 0.005 0.000 0.249 20 A C -1.474 176.113 177.584 0.005 0.000 1.114 20 A CA 1.356 53.398 52.037 0.007 0.000 0.797 20 A CB 0.962 19.968 19.000 0.010 0.000 1.067 20 A HN -0.695 7.418 8.150 0.012 0.044 0.514 21 R N -5.027 115.473 120.500 -0.001 0.000 2.795 21 R HA 0.361 4.759 4.340 0.003 -0.057 0.268 21 R C -0.126 176.168 176.300 -0.010 0.000 1.041 21 R CA -1.627 54.472 56.100 -0.002 0.000 0.927 21 R CB 2.398 32.697 30.300 -0.001 0.000 1.235 21 R HN -0.446 7.821 8.270 -0.004 0.000 0.463 22 A N -1.353 121.462 122.820 -0.008 0.000 2.032 22 A HA -0.315 3.992 4.320 -0.022 0.000 0.221 22 A C 1.674 179.241 177.584 -0.028 0.000 1.165 22 A CA 3.342 55.370 52.037 -0.016 0.000 0.645 22 A CB -0.806 18.193 19.000 -0.003 0.000 0.807 22 A HN 0.747 8.788 8.150 -0.001 0.108 0.453 23 S N -0.897 114.790 115.700 -0.022 0.000 2.344 23 S HA -0.442 4.010 4.470 -0.029 0.000 0.217 23 S C 1.984 176.562 174.600 -0.037 0.000 1.033 23 S CA 3.422 61.606 58.200 -0.026 0.000 1.017 23 S CB -0.615 62.574 63.200 -0.017 0.000 0.941 23 S HN -0.388 7.877 8.310 -0.014 0.037 0.430 24 Q N 2.011 121.794 119.800 -0.030 0.000 2.077 24 Q HA -0.318 4.004 4.340 -0.030 0.000 0.206 24 Q C 2.315 178.282 176.000 -0.054 0.000 0.989 24 Q CA 3.310 59.094 55.803 -0.032 0.000 0.853 24 Q CB -0.293 28.435 28.738 -0.017 0.000 0.907 24 Q HN -0.126 8.131 8.270 -0.021 0.000 0.418 25 L N -0.979 120.206 121.223 -0.064 0.000 1.990 25 L HA -0.392 3.874 4.340 -0.123 0.000 0.213 25 L C 1.736 178.510 176.870 -0.159 0.000 1.072 25 L CA 3.164 57.936 54.840 -0.115 0.000 0.755 25 L CB -0.399 41.599 42.059 -0.103 0.000 0.889 25 L HN -0.358 7.844 8.230 -0.046 0.000 0.432 26 S N -1.472 114.154 115.700 -0.123 0.000 2.402 26 S HA -0.451 3.916 4.470 -0.172 0.000 0.233 26 S C 2.116 176.633 174.600 -0.139 0.000 1.030 26 S CA 4.103 62.222 58.200 -0.136 0.000 1.003 26 S CB -0.387 62.758 63.200 -0.092 0.000 0.813 26 S HN 0.063 8.212 8.310 -0.091 0.107 0.477 27 N N 2.070 120.707 118.700 -0.105 0.000 2.080 27 N HA -0.202 4.487 4.740 -0.085 0.000 0.189 27 N C 2.143 177.595 175.510 -0.096 0.000 1.036 27 N CA 2.737 55.735 53.050 -0.086 0.000 0.846 27 N CB -0.354 38.099 38.487 -0.056 0.000 1.015 27 N HN -0.565 7.636 8.380 -0.089 0.126 0.423 28 L N -0.656 120.507 121.223 -0.101 0.000 1.990 28 L HA -0.357 3.963 4.340 -0.033 0.000 0.213 28 L C 2.517 179.309 176.870 -0.130 0.000 1.072 28 L CA 3.349 58.139 54.840 -0.084 0.000 0.755 28 L CB -0.865 41.150 42.059 -0.073 0.000 0.889 28 L HN -0.195 7.975 8.230 -0.100 0.000 0.432 29 L N -3.698 117.369 121.223 -0.259 0.000 2.141 29 L HA -0.350 3.840 4.340 -0.250 0.000 0.209 29 L C 2.899 179.620 176.870 -0.248 0.000 1.094 29 L CA 3.068 57.726 54.840 -0.304 0.000 0.763 29 L CB -0.338 41.465 42.059 -0.427 0.000 0.908 29 L HN -0.218 7.836 8.230 -0.293 0.000 0.437 30 S N -0.802 114.772 115.700 -0.211 0.000 2.402 30 S HA -0.343 3.993 4.470 -0.224 0.000 0.229 30 S C 1.125 175.652 174.600 -0.121 0.000 1.021 30 S CA 2.382 60.476 58.200 -0.177 0.000 0.974 30 S CB 0.117 63.235 63.200 -0.138 0.000 0.800 30 S HN -0.087 7.902 8.310 -0.197 0.203 0.484 31 S N -0.246 115.401 115.700 -0.089 0.000 2.402 31 S HA -0.230 4.211 4.470 -0.048 0.000 0.233 31 S C 0.815 175.388 174.600 -0.044 0.000 1.030 31 S CA 2.351 60.520 58.200 -0.052 0.000 1.003 31 S CB 0.188 63.372 63.200 -0.027 0.000 0.813 31 S HN -0.255 7.887 8.310 -0.095 0.112 0.477 32 S N -0.881 114.787 115.700 -0.053 0.000 2.617 32 S HA -0.023 4.441 4.470 -0.011 0.000 0.255 32 S C 1.060 175.629 174.600 -0.052 0.000 1.318 32 S CA 0.037 58.216 58.200 -0.035 0.000 0.978 32 S CB 0.997 64.185 63.200 -0.020 0.000 0.961 32 S HN -0.740 7.404 8.310 -0.073 0.123 0.582 33 G N 0.305 109.087 108.800 -0.030 0.000 2.403 33 G HA2 -0.037 3.903 3.960 -0.033 0.000 0.216 33 G HA3 -0.037 3.916 3.960 -0.011 0.000 0.216 33 G C -0.015 174.857 174.900 -0.048 0.000 1.154 33 G CA 0.380 45.462 45.100 -0.029 0.000 0.784 33 G HN 0.210 8.494 8.290 -0.010 0.000 0.538 34 M N 1.200 120.768 119.600 -0.053 0.000 2.247 34 M HA -0.014 4.449 4.480 -0.028 0.000 0.326 34 M C -1.672 174.457 176.300 -0.285 0.000 1.134 34 M CA 0.370 55.624 55.300 -0.076 0.000 1.136 34 M CB 1.255 33.903 32.600 0.080 0.000 1.454 34 M HN -0.682 7.589 8.290 -0.032 0.000 0.467 35 A N 1.518 124.146 122.820 -0.320 0.000 2.611 35 A HA 0.233 4.151 4.320 -0.670 0.000 0.282 35 A C -1.410 175.966 177.584 -0.346 0.000 1.114 35 A CA -0.204 51.568 52.037 -0.442 0.000 0.800 35 A CB 0.347 19.208 19.000 -0.232 0.000 1.325 35 A HN 0.210 8.277 8.150 -0.138 0.000 0.411 36 F N 0.477 120.342 119.950 -0.142 0.000 2.661 36 F HA 0.605 4.987 4.527 -0.241 0.000 0.347 36 F C -1.060 174.624 175.800 -0.193 0.000 1.086 36 F CA -2.862 55.007 58.000 -0.219 0.000 1.016 36 F CB 1.712 40.550 39.000 -0.271 0.000 1.368 36 F HN -0.662 6.702 8.300 -1.561 0.000 0.505 37 S N 0.339 116.055 115.700 0.026 0.000 2.576 37 S HA 0.056 4.561 4.470 0.058 0.000 0.276 37 S C -1.736 172.918 174.600 0.090 0.000 1.339 37 S CA 0.521 58.772 58.200 0.086 0.000 1.039 37 S CB 1.343 64.715 63.200 0.286 0.000 0.902 37 S HN 0.033 8.237 8.310 -0.176 0.000 0.516 38 L N 5.000 126.246 121.223 0.039 0.000 2.442 38 L HA 0.509 4.953 4.340 -0.094 -0.160 0.261 38 L C -1.523 175.346 176.870 -0.001 0.000 1.000 38 L CA -0.612 54.210 54.840 -0.031 0.000 0.882 38 L CB 1.901 43.949 42.059 -0.017 0.000 1.207 38 L HN 0.220 8.488 8.230 0.063 0.000 0.443 39 H N 1.185 120.325 119.070 0.117 0.000 2.679 39 H HA 0.582 5.174 4.556 0.059 0.000 0.367 39 H C -1.763 173.599 175.328 0.057 0.000 1.162 39 H CA -2.580 53.514 56.048 0.076 0.000 1.181 39 H CB 2.800 32.606 29.762 0.073 0.000 1.693 39 H HN 0.874 8.752 8.280 -0.670 0.000 0.538 40 T N -0.842 113.849 114.554 0.228 0.000 2.916 40 T HA 0.240 4.696 4.350 0.178 0.000 0.292 40 T C -0.370 174.392 174.700 0.105 0.000 1.055 40 T CA -2.686 59.505 62.100 0.153 0.000 1.009 40 T CB 1.445 70.366 68.868 0.088 0.000 1.118 40 T HN 0.165 8.519 8.240 0.191 0.000 0.497 41 Q N 6.567 126.412 119.800 0.076 0.000 2.480 41 Q HA -0.382 3.977 4.340 0.033 0.000 0.265 41 Q C -0.493 175.512 176.000 0.009 0.000 1.072 41 Q CA 1.224 57.049 55.803 0.037 0.000 1.018 41 Q CB -0.476 28.278 28.738 0.027 0.000 1.433 41 Q HN 1.019 9.338 8.270 0.083 0.000 0.513 42 G N -6.091 102.710 108.800 0.002 0.000 2.153 42 G HA2 -0.376 3.476 3.960 -0.180 0.000 0.252 42 G HA3 -0.376 3.532 3.960 -0.086 0.000 0.252 42 G C -0.819 173.993 174.900 -0.147 0.000 0.994 42 G CA 0.233 45.270 45.100 -0.105 0.000 0.698 42 G HN 0.388 8.681 8.290 0.066 0.037 0.521 43 R N -1.347 119.114 120.500 -0.065 0.000 2.673 43 R HA 0.349 4.636 4.340 -0.089 0.000 0.281 43 R C -1.321 175.007 176.300 0.046 0.000 0.991 43 R CA -1.788 54.289 56.100 -0.040 0.000 0.896 43 R CB 3.404 33.696 30.300 -0.012 0.000 1.201 43 R HN 0.075 8.159 8.270 0.004 0.188 0.457 44 V N 1.761 121.706 119.914 0.052 0.000 2.999 44 V HA -0.189 4.065 4.120 0.224 0.000 0.307 44 V C -0.408 175.738 176.094 0.087 0.000 1.084 44 V CA 0.876 63.248 62.300 0.120 0.000 1.155 44 V CB 0.310 32.189 31.823 0.093 0.000 0.975 44 V HN 0.177 8.370 8.190 0.006 0.000 0.490 45 L N 5.300 126.577 121.223 0.090 0.000 2.289 45 L HA 0.179 4.547 4.340 0.048 0.000 0.285 45 L C -0.457 176.435 176.870 0.037 0.000 1.049 45 L CA -0.881 53.992 54.840 0.055 0.000 0.804 45 L CB 0.752 42.839 42.059 0.047 0.000 1.195 45 L HN 0.135 8.434 8.230 0.114 0.000 0.428 46 S N 1.985 117.701 115.700 0.026 0.000 2.592 46 S HA 0.105 4.587 4.470 0.020 0.000 0.271 46 S C 1.147 175.753 174.600 0.010 0.000 1.326 46 S CA -0.861 57.350 58.200 0.017 0.000 1.024 46 S CB 1.652 64.861 63.200 0.014 0.000 0.921 46 S HN 0.121 8.446 8.310 0.025 0.000 0.527 47 E N 2.209 122.413 120.200 0.006 0.000 2.209 47 E HA -0.361 3.986 4.350 -0.004 0.000 0.196 47 E C 0.070 176.669 176.600 -0.001 0.000 0.993 47 E CA 3.079 59.479 56.400 -0.001 0.000 0.819 47 E CB -0.307 29.391 29.700 -0.002 0.000 0.745 47 E HN 0.701 9.065 8.360 0.008 0.000 0.477 48 A N -5.271 117.550 122.820 0.002 0.000 2.430 48 A HA 0.073 4.393 4.320 0.000 0.000 0.243 48 A C -0.774 176.812 177.584 0.004 0.000 1.254 48 A CA -1.324 50.715 52.037 0.002 0.000 0.914 48 A CB -0.151 18.851 19.000 0.002 0.000 0.998 48 A HN -0.316 7.798 8.150 0.004 0.039 0.515 49 A N 1.181 124.004 122.820 0.007 0.000 2.522 49 A HA -0.075 4.251 4.320 0.010 0.000 0.256 49 A C -1.411 176.178 177.584 0.008 0.000 1.086 49 A CA 0.839 52.882 52.037 0.010 0.000 0.763 49 A CB 0.478 19.486 19.000 0.015 0.000 1.024 49 A HN -0.341 7.591 8.150 0.007 0.222 0.502 50 E N 2.896 123.102 120.200 0.009 0.000 2.331 50 E HA 0.264 4.619 4.350 0.009 0.000 0.243 50 E C -1.452 175.156 176.600 0.012 0.000 0.925 50 E CA -1.390 55.016 56.400 0.009 0.000 0.760 50 E CB 0.211 29.916 29.700 0.008 0.000 1.254 50 E HN 0.114 8.480 8.360 0.010 0.000 0.419 51 L N 5.081 126.313 121.223 0.015 0.000 1.913 51 L HA 0.040 4.389 4.340 0.016 0.000 0.215 51 L C 0.507 177.387 176.870 0.016 0.000 1.117 51 L CA 0.773 55.623 54.840 0.017 0.000 0.798 51 L CB 0.515 42.586 42.059 0.021 0.000 0.893 51 L HN 0.408 8.647 8.230 0.015 0.000 0.440 52 N N -6.184 112.527 118.700 0.018 0.000 3.386 52 N HA 0.043 4.792 4.740 0.016 0.000 0.305 52 N C -2.657 172.866 175.510 0.022 0.000 1.380 52 N CA -0.447 52.614 53.050 0.018 0.000 0.832 52 N CB 1.198 39.695 38.487 0.016 0.000 1.714 52 N HN -0.353 8.039 8.380 0.021 0.000 0.419 53 D N -0.592 119.820 120.400 0.021 0.000 2.339 53 D HA -0.051 4.675 4.640 0.027 -0.069 0.245 53 D C -0.092 176.224 176.300 0.026 0.000 1.115 53 D CA 0.666 54.681 54.000 0.024 0.000 0.917 53 D CB 1.105 41.917 40.800 0.020 0.000 1.192 53 D HN 0.093 8.473 8.370 0.018 0.000 0.428 54 K N -2.088 118.330 120.400 0.031 0.000 3.150 54 K HA -0.220 4.121 4.320 0.036 0.000 0.267 54 K C -0.737 175.883 176.600 0.034 0.000 1.028 54 K CA 0.808 57.114 56.287 0.031 0.000 0.753 54 K CB -2.117 30.397 32.500 0.024 0.000 1.288 54 K HN 0.228 8.526 8.250 0.034 -0.028 0.473 55 M N -4.257 115.367 119.600 0.039 0.000 2.336 55 M HA 0.214 4.714 4.480 0.034 0.000 0.256 55 M C -1.860 174.468 176.300 0.048 0.000 1.176 55 M CA -0.062 55.261 55.300 0.039 0.000 0.948 55 M CB 2.005 34.627 32.600 0.036 0.000 1.393 55 M HN -0.307 8.009 8.290 0.043 0.000 0.528 56 V N -0.968 118.974 119.914 0.048 0.000 2.668 56 V HA 0.306 4.624 4.120 0.063 -0.160 0.304 56 V C -1.938 174.189 176.094 0.055 0.000 1.071 56 V CA -0.623 61.709 62.300 0.055 0.000 0.894 56 V CB 2.772 34.624 31.823 0.050 0.000 1.008 56 V HN 0.259 8.474 8.190 0.043 0.000 0.425 57 I N 5.537 126.141 120.570 0.057 0.000 2.406 57 I HA 0.248 4.451 4.170 0.055 0.000 0.290 57 I C -2.428 173.711 176.117 0.038 0.000 0.999 57 I CA -2.435 58.892 61.300 0.046 0.000 1.124 57 I CB 2.140 40.153 38.000 0.022 0.000 1.289 57 I HN 0.644 8.779 8.210 0.067 0.116 0.441 58 D N 8.105 128.523 120.400 0.031 0.000 2.339 58 D HA 0.160 4.809 4.640 0.014 0.000 0.241 58 D C -1.601 174.597 176.300 -0.170 0.000 1.183 58 D CA -0.421 53.572 54.000 -0.012 0.000 0.859 58 D CB 1.817 42.677 40.800 0.100 0.000 1.067 58 D HN 0.242 8.566 8.370 0.067 0.086 0.484 59 A N 6.981 129.750 122.820 -0.085 0.000 2.279 59 A HA 0.385 4.869 4.320 -0.031 -0.183 0.306 59 A C -1.454 176.031 177.584 -0.165 0.000 1.300 59 A CA -1.332 50.667 52.037 -0.063 0.000 0.925 59 A CB 0.772 19.832 19.000 0.100 0.000 1.152 59 A HN 0.166 8.293 8.150 -0.038 0.000 0.544 60 F N 7.104 126.902 119.950 -0.253 0.000 2.411 60 F HA 0.339 4.758 4.527 -0.180 0.000 0.352 60 F C -2.220 173.537 175.800 -0.071 0.000 1.123 60 F CA -1.407 56.502 58.000 -0.153 0.000 1.044 60 F CB 2.707 41.715 39.000 0.013 0.000 1.135 60 F HN 0.494 8.660 8.300 -0.055 0.101 0.461 61 V N 1.190 120.731 119.914 -0.622 0.000 2.716 61 V HA 0.454 4.279 4.120 -0.491 0.000 0.304 61 V C -1.901 173.802 176.094 -0.650 0.000 1.053 61 V CA -4.017 57.925 62.300 -0.597 0.000 0.984 61 V CB 0.575 32.183 31.823 -0.358 0.000 1.021 61 V HN 0.022 8.033 8.190 -0.298 0.000 0.467 62 P HA 0.047 4.415 4.420 -0.088 0.000 0.271 62 P C -1.846 175.447 177.300 -0.013 0.000 1.216 62 P CA 0.222 63.223 63.100 -0.165 0.000 0.771 62 P CB 0.132 31.773 31.700 -0.098 0.000 0.864 63 A N 3.998 126.870 122.820 0.086 0.000 2.486 63 A HA 0.167 4.510 4.320 0.038 0.000 0.289 63 A C -1.296 176.326 177.584 0.065 0.000 1.176 63 A CA -1.039 51.040 52.037 0.070 0.000 0.757 63 A CB 2.024 21.079 19.000 0.093 0.000 1.337 63 A HN -0.067 8.178 8.150 0.158 0.000 0.423 64 D N -0.257 120.171 120.400 0.046 0.000 2.383 64 D HA -0.017 4.645 4.640 0.037 0.000 0.252 64 D C 0.978 177.303 176.300 0.041 0.000 1.166 64 D CA 1.363 55.386 54.000 0.038 0.000 0.879 64 D CB 0.042 40.858 40.800 0.026 0.000 1.164 64 D HN 0.106 8.499 8.370 0.039 0.000 0.462 65 G N 1.155 109.978 108.800 0.039 0.000 2.179 65 G HA2 -0.391 3.588 3.960 0.031 0.000 0.257 65 G HA3 -0.391 3.586 3.960 0.028 0.000 0.257 65 G C -0.148 174.779 174.900 0.044 0.000 1.010 65 G CA 0.118 45.239 45.100 0.035 0.000 0.736 65 G HN 0.474 8.786 8.290 0.038 0.000 0.513 66 A N -0.558 122.302 122.820 0.067 0.000 1.738 66 A HA -0.407 3.994 4.320 0.135 0.000 0.336 66 A C -1.167 176.463 177.584 0.077 0.000 1.830 66 A CA 1.690 53.779 52.037 0.087 0.000 1.071 66 A CB -0.684 18.349 19.000 0.055 0.000 1.468 66 A HN -0.296 7.863 8.150 0.072 0.034 0.710 67 G N -3.149 105.674 108.800 0.038 0.000 1.956 67 G HA2 -0.044 3.934 3.960 0.029 0.000 0.189 67 G HA3 -0.044 3.933 3.960 0.027 0.000 0.189 67 G C 0.005 174.906 174.900 0.001 0.000 1.568 67 G CA -0.380 44.734 45.100 0.024 0.000 1.002 67 G HN -0.299 7.985 8.290 0.028 0.023 0.653 68 L N 1.884 123.109 121.223 0.003 0.000 1.948 68 L HA -0.167 4.168 4.340 -0.007 0.000 0.212 68 L C 1.398 178.261 176.870 -0.011 0.000 1.074 68 L CA 1.722 56.559 54.840 -0.004 0.000 0.753 68 L CB -0.022 42.037 42.059 -0.001 0.000 0.888 68 L HN 0.363 8.598 8.230 0.009 0.000 0.432 69 E N 0.000 120.196 120.200 -0.007 0.000 2.725 69 E HA 0.000 4.343 4.350 -0.012 0.000 0.291 69 E CA 0.000 56.394 56.400 -0.011 0.000 0.976 69 E CB 0.000 29.697 29.700 -0.005 0.000 0.812 69 E HN 0.000 8.359 8.360 -0.002 0.000 0.440