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 2jo1_1_A DATA FIRST_RESID 1 DATA SEQUENCE ESPKEHDPFT YDYQSLQIGG LVIAGILFIL GILIVLSRRC RCKFNQQQRT DATA SEQUENCE GEPDEEEGTF RSSIRRLSTR RR 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 E HA 0.000 4.355 4.350 0.008 0.000 0.000 1 E C 0.000 176.608 176.600 0.013 0.000 0.000 1 E CA 0.000 56.404 56.400 0.007 0.000 0.000 1 E CB 0.000 29.702 29.700 0.003 0.000 0.000 2 S N 1.931 117.643 115.700 0.021 0.000 2.327 2 S HA 0.381 4.869 4.470 0.029 0.000 0.203 2 S C -1.136 173.494 174.600 0.051 0.000 1.326 2 S CA -1.006 57.214 58.200 0.034 0.000 1.248 2 S CB 0.117 63.340 63.200 0.039 0.000 1.199 2 S HN 0.229 8.551 8.310 0.020 0.000 0.422 3 P HA -0.103 4.352 4.420 0.060 0.000 0.229 3 P C 0.793 178.150 177.300 0.096 0.000 1.160 3 P CA 0.752 63.886 63.100 0.056 0.000 0.777 3 P CB 0.490 32.204 31.700 0.024 0.000 0.814 4 K N -2.326 118.119 120.400 0.074 0.000 2.155 4 K HA -0.141 4.226 4.320 0.080 0.000 0.203 4 K C 2.386 179.076 176.600 0.150 0.000 1.052 4 K CA 2.494 58.836 56.287 0.092 0.000 0.948 4 K CB -0.703 31.833 32.500 0.059 0.000 0.728 4 K HN 0.119 8.352 8.250 0.051 0.048 0.448 5 E N -0.752 119.529 120.200 0.135 0.000 2.160 5 E HA -0.286 4.127 4.350 0.105 0.000 0.195 5 E C 0.734 177.477 176.600 0.238 0.000 0.991 5 E CA 2.297 58.789 56.400 0.153 0.000 0.810 5 E CB -0.472 29.304 29.700 0.126 0.000 0.742 5 E HN -0.539 7.866 8.360 0.107 0.020 0.466 6 H N -2.936 116.208 119.070 0.124 0.000 2.387 6 H HA -0.137 4.490 4.556 0.119 0.000 0.299 6 H C 0.528 175.938 175.328 0.136 0.000 1.090 6 H CA 2.002 58.119 56.048 0.115 0.000 1.332 6 H CB 0.132 29.936 29.762 0.071 0.000 1.386 6 H HN -0.497 7.931 8.280 0.276 0.018 0.516 7 D N -2.337 118.125 120.400 0.103 0.000 2.354 7 D HA 0.257 4.867 4.640 -0.049 0.000 0.247 7 D C -0.356 176.041 176.300 0.163 0.000 1.138 7 D CA -1.551 52.491 54.000 0.071 0.000 0.958 7 D CB 1.055 41.936 40.800 0.134 0.000 1.144 7 D HN -0.667 7.705 8.370 0.195 0.115 0.458 8 P HA -0.105 4.494 4.420 0.299 0.000 0.233 8 P C 0.849 178.280 177.300 0.219 0.000 1.167 8 P CA 1.401 64.627 63.100 0.210 0.000 0.770 8 P CB 0.064 31.833 31.700 0.115 0.000 0.837 9 F N -0.851 119.141 119.950 0.069 0.000 2.115 9 F HA -0.349 4.190 4.527 0.020 0.000 0.300 9 F C 0.619 176.412 175.800 -0.011 0.000 1.092 9 F CA 3.053 61.068 58.000 0.026 0.000 1.245 9 F CB -0.435 38.573 39.000 0.013 0.000 0.995 9 F HN 0.075 8.514 8.300 0.331 0.060 0.481 10 T N -1.661 112.950 114.554 0.096 0.000 2.915 10 T HA -0.283 3.986 4.350 -0.136 0.000 0.269 10 T C -0.193 174.255 174.700 -0.421 0.000 1.071 10 T CA 3.022 65.019 62.100 -0.172 0.000 1.132 10 T CB 0.064 68.804 68.868 -0.213 0.000 0.878 10 T HN -0.473 7.909 8.240 0.248 0.007 0.479 11 Y N -0.267 119.997 120.300 -0.060 0.000 2.342 11 Y HA -0.056 4.451 4.550 -0.072 0.000 0.334 11 Y C -0.361 175.424 175.900 -0.191 0.000 1.067 11 Y CA -0.523 57.540 58.100 -0.062 0.000 1.128 11 Y CB 1.786 40.303 38.460 0.095 0.000 1.200 11 Y HN -0.445 7.760 8.280 0.155 0.168 0.464 12 D N 1.511 121.766 120.400 -0.241 0.000 2.340 12 D HA -0.133 4.355 4.640 -0.253 0.000 0.220 12 D C -0.171 175.929 176.300 -0.333 0.000 1.039 12 D CA 0.424 54.218 54.000 -0.344 0.000 0.866 12 D CB -0.122 40.419 40.800 -0.432 0.000 0.913 12 D HN 0.370 8.545 8.370 -0.325 0.000 0.523 13 Y N -1.338 118.997 120.300 0.057 0.000 2.581 13 Y HA -0.046 4.509 4.550 0.009 0.000 0.346 13 Y C 0.582 176.486 175.900 0.006 0.000 1.147 13 Y CA -1.276 56.838 58.100 0.023 0.000 1.353 13 Y CB -2.348 36.118 38.460 0.011 0.000 1.187 13 Y HN -0.108 8.055 8.280 -0.060 0.081 0.505 14 Q N -0.101 119.747 119.800 0.079 0.000 2.077 14 Q HA -0.480 3.901 4.340 0.069 0.000 0.206 14 Q C 1.972 178.004 176.000 0.053 0.000 0.989 14 Q CA 3.405 59.242 55.803 0.057 0.000 0.853 14 Q CB -0.615 28.134 28.738 0.019 0.000 0.907 14 Q HN 0.187 8.331 8.270 0.008 0.131 0.418 15 S N -1.971 113.759 115.700 0.049 0.000 2.425 15 S HA -0.123 4.366 4.470 0.032 0.000 0.225 15 S C 1.159 175.792 174.600 0.055 0.000 1.024 15 S CA 2.408 60.633 58.200 0.042 0.000 0.951 15 S CB -0.025 63.193 63.200 0.030 0.000 0.796 15 S HN 0.100 8.435 8.310 0.041 0.000 0.498 16 L N 0.008 121.290 121.223 0.098 0.000 2.599 16 L HA 0.034 4.409 4.340 0.059 0.000 0.230 16 L C 1.191 178.088 176.870 0.046 0.000 1.141 16 L CA 1.020 55.917 54.840 0.094 0.000 0.877 16 L CB -0.238 41.933 42.059 0.188 0.000 1.009 16 L HN -0.152 8.084 8.230 0.130 0.071 0.447 17 Q N -0.938 118.892 119.800 0.050 0.000 2.049 17 Q HA -0.189 4.125 4.340 -0.042 0.000 0.198 17 Q C 1.579 177.565 176.000 -0.024 0.000 0.971 17 Q CA 2.876 58.676 55.803 -0.005 0.000 0.833 17 Q CB 0.054 28.793 28.738 0.002 0.000 0.896 17 Q HN -0.151 8.095 8.270 0.075 0.069 0.434 18 I N -3.799 116.767 120.570 -0.007 0.000 3.265 18 I HA 0.132 4.288 4.170 -0.023 0.000 0.282 18 I C 1.509 177.622 176.117 -0.008 0.000 1.207 18 I CA -0.780 60.513 61.300 -0.012 0.000 1.449 18 I CB -0.356 37.642 38.000 -0.004 0.000 1.121 18 I HN -0.536 7.678 8.210 0.008 0.000 0.442 19 G N 0.399 109.200 108.800 0.002 0.000 2.863 19 G HA2 -0.446 3.520 3.960 0.009 0.000 0.217 19 G HA3 -0.446 3.521 3.960 0.011 0.000 0.217 19 G C 1.099 175.998 174.900 -0.001 0.000 1.315 19 G CA 2.837 47.941 45.100 0.006 0.000 0.796 19 G HN -0.347 7.949 8.290 0.009 0.000 0.669 20 G N 0.499 109.294 108.800 -0.008 0.000 2.545 20 G HA2 -0.374 3.584 3.960 -0.003 0.000 0.222 20 G HA3 -0.374 3.571 3.960 -0.025 0.000 0.222 20 G C 1.561 176.450 174.900 -0.019 0.000 1.126 20 G CA 2.078 47.169 45.100 -0.014 0.000 0.754 20 G HN 0.258 8.543 8.290 -0.009 0.000 0.583 21 L N 0.332 121.538 121.223 -0.028 0.000 2.056 21 L HA -0.275 4.035 4.340 -0.050 0.000 0.207 21 L C 2.081 178.940 176.870 -0.020 0.000 1.078 21 L CA 2.474 57.293 54.840 -0.035 0.000 0.749 21 L CB -0.413 41.622 42.059 -0.040 0.000 0.901 21 L HN -0.584 7.532 8.230 -0.029 0.096 0.433 22 V N -0.311 119.599 119.914 -0.007 0.000 2.307 22 V HA -0.440 3.681 4.120 0.003 0.000 0.245 22 V C 2.245 178.350 176.094 0.018 0.000 1.045 22 V CA 4.445 66.748 62.300 0.005 0.000 1.024 22 V CB -0.312 31.515 31.823 0.007 0.000 0.651 22 V HN 0.225 8.329 8.190 -0.008 0.081 0.449 23 I N -4.002 116.580 120.570 0.020 0.000 2.252 23 I HA -0.448 3.743 4.170 0.035 0.000 0.245 23 I C 1.385 177.537 176.117 0.059 0.000 1.102 23 I CA 3.670 64.990 61.300 0.034 0.000 1.385 23 I CB -1.070 36.948 38.000 0.029 0.000 1.064 23 I HN -0.367 7.851 8.210 0.013 0.000 0.414 24 A N -0.249 122.601 122.820 0.049 0.000 1.877 24 A HA -0.294 4.110 4.320 0.140 0.000 0.216 24 A C 2.091 179.750 177.584 0.124 0.000 1.186 24 A CA 3.301 55.387 52.037 0.082 0.000 0.620 24 A CB -0.972 18.024 19.000 -0.006 0.000 0.822 24 A HN 0.015 8.179 8.150 0.023 0.000 0.443 25 G N -1.983 106.846 108.800 0.048 0.000 2.422 25 G HA2 -0.320 3.663 3.960 0.038 0.000 0.218 25 G HA3 -0.320 3.653 3.960 0.022 0.000 0.218 25 G C 1.165 176.135 174.900 0.117 0.000 1.146 25 G CA 1.685 46.820 45.100 0.058 0.000 0.769 25 G HN -0.492 7.808 8.290 0.017 0.000 0.547 26 I N 2.417 123.042 120.570 0.091 0.000 2.315 26 I HA -0.395 3.815 4.170 0.066 0.000 0.248 26 I C 1.016 177.189 176.117 0.094 0.000 1.117 26 I CA 2.860 64.206 61.300 0.077 0.000 1.404 26 I CB 0.177 38.207 38.000 0.050 0.000 1.071 26 I HN -0.400 7.750 8.210 0.072 0.103 0.419 27 L N 0.643 121.947 121.223 0.134 0.000 2.017 27 L HA -0.394 3.963 4.340 0.029 0.000 0.208 27 L C 2.013 178.909 176.870 0.045 0.000 1.073 27 L CA 3.817 58.711 54.840 0.089 0.000 0.745 27 L CB -0.053 42.078 42.059 0.120 0.000 0.894 27 L HN -0.515 7.709 8.230 0.158 0.100 0.432 28 F N -1.661 118.288 119.950 -0.001 0.000 2.206 28 F HA -0.325 4.202 4.527 -0.000 0.000 0.298 28 F C 2.086 177.887 175.800 0.000 0.000 1.090 28 F CA 4.748 62.748 58.000 -0.001 0.000 1.323 28 F CB -0.212 38.786 39.000 -0.002 0.000 1.028 28 F HN -0.625 8.024 8.300 0.582 0.000 0.492 29 I N -0.135 120.541 120.570 0.178 0.000 2.252 29 I HA -0.547 3.681 4.170 0.097 0.000 0.245 29 I C 1.526 177.673 176.117 0.051 0.000 1.102 29 I CA 4.425 65.783 61.300 0.096 0.000 1.385 29 I CB -0.070 37.973 38.000 0.073 0.000 1.064 29 I HN 0.515 8.741 8.210 0.203 0.106 0.414 30 L N -0.373 120.872 121.223 0.036 0.000 2.131 30 L HA -0.313 4.035 4.340 0.013 0.000 0.210 30 L C 1.349 178.210 176.870 -0.015 0.000 1.092 30 L CA 3.248 58.093 54.840 0.009 0.000 0.759 30 L CB -0.391 41.670 42.059 0.004 0.000 0.903 30 L HN 0.227 8.382 8.230 0.052 0.106 0.435 31 G N -0.619 108.157 108.800 -0.040 0.000 2.459 31 G HA2 -0.387 3.507 3.960 -0.109 0.000 0.217 31 G HA3 -0.387 3.516 3.960 -0.179 -0.051 0.217 31 G C 1.194 176.067 174.900 -0.044 0.000 1.183 31 G CA 2.279 47.321 45.100 -0.097 0.000 0.776 31 G HN -0.080 8.046 8.290 -0.020 0.152 0.552 32 I N 2.802 123.372 120.570 0.000 0.000 2.226 32 I HA -0.506 3.670 4.170 0.011 0.000 0.245 32 I C 1.758 177.881 176.117 0.010 0.000 1.100 32 I CA 3.933 65.243 61.300 0.016 0.000 1.374 32 I CB -0.049 37.977 38.000 0.043 0.000 1.057 32 I HN 0.340 8.458 8.210 0.024 0.107 0.413 33 L N -1.193 120.037 121.223 0.011 0.000 2.046 33 L HA -0.402 3.945 4.340 0.011 0.000 0.208 33 L C 2.486 179.359 176.870 0.005 0.000 1.077 33 L CA 3.241 58.087 54.840 0.010 0.000 0.747 33 L CB -0.258 41.808 42.059 0.012 0.000 0.896 33 L HN -0.311 7.929 8.230 0.016 0.000 0.432 34 I N -1.694 118.874 120.570 -0.003 0.000 2.179 34 I HA -0.538 3.632 4.170 0.001 0.000 0.242 34 I C 1.895 178.008 176.117 -0.007 0.000 1.088 34 I CA 3.876 65.172 61.300 -0.007 0.000 1.357 34 I CB -0.092 37.895 38.000 -0.021 0.000 1.051 34 I HN 0.144 8.234 8.210 -0.007 0.116 0.409 35 V N -0.185 119.721 119.914 -0.013 0.000 2.255 35 V HA -0.550 3.562 4.120 -0.013 0.000 0.247 35 V C 2.100 178.195 176.094 0.002 0.000 1.051 35 V CA 4.605 66.899 62.300 -0.010 0.000 1.018 35 V CB -0.375 31.441 31.823 -0.012 0.000 0.641 35 V HN 0.011 8.083 8.190 -0.018 0.106 0.445 36 L N -3.388 117.839 121.223 0.006 0.000 2.141 36 L HA -0.398 3.949 4.340 0.012 0.000 0.209 36 L C 2.429 179.309 176.870 0.016 0.000 1.094 36 L CA 2.736 57.583 54.840 0.012 0.000 0.763 36 L CB -0.689 41.378 42.059 0.012 0.000 0.908 36 L HN -0.379 7.854 8.230 0.005 0.000 0.437 37 S N -0.382 115.326 115.700 0.015 0.000 2.382 37 S HA -0.377 4.106 4.470 0.023 0.000 0.228 37 S C 1.806 176.422 174.600 0.025 0.000 1.027 37 S CA 3.603 61.816 58.200 0.020 0.000 0.991 37 S CB -0.174 63.037 63.200 0.020 0.000 0.823 37 S HN 0.003 8.212 8.310 0.010 0.107 0.469 38 R N -0.630 119.882 120.500 0.019 0.000 2.127 38 R HA -0.350 4.003 4.340 0.023 0.000 0.238 38 R C 1.920 178.240 176.300 0.032 0.000 1.134 38 R CA 3.206 59.319 56.100 0.022 0.000 0.975 38 R CB -0.370 29.937 30.300 0.012 0.000 0.865 38 R HN -0.510 7.753 8.270 0.013 0.014 0.447 39 R N -1.961 118.557 120.500 0.031 0.000 2.120 39 R HA -0.207 4.154 4.340 0.035 0.000 0.234 39 R C 1.935 178.268 176.300 0.056 0.000 1.123 39 R CA 1.783 57.905 56.100 0.037 0.000 0.975 39 R CB -1.046 29.271 30.300 0.029 0.000 0.866 39 R HN -0.328 7.838 8.270 0.024 0.119 0.446 40 C N -1.789 117.546 119.300 0.059 0.000 2.413 40 C HA -0.194 4.322 4.460 0.092 0.000 0.277 40 C C 1.855 176.923 174.990 0.130 0.000 1.265 40 C CA 1.976 61.044 59.018 0.084 0.000 1.752 40 C CB -0.612 27.163 27.740 0.060 0.000 1.998 40 C HN -0.087 8.028 8.230 0.045 0.142 0.489 41 R N 0.731 121.291 120.500 0.101 0.000 2.073 41 R HA -0.308 4.117 4.340 0.141 0.000 0.234 41 R C 2.262 178.663 176.300 0.169 0.000 1.134 41 R CA 3.706 59.882 56.100 0.127 0.000 0.952 41 R CB -0.553 29.791 30.300 0.073 0.000 0.850 41 R HN -0.725 7.485 8.270 0.070 0.103 0.433 42 C N -2.246 117.117 119.300 0.106 0.000 2.467 42 C HA -0.252 4.255 4.460 0.079 0.000 0.279 42 C C 0.791 175.823 174.990 0.070 0.000 1.347 42 C CA 3.847 62.912 59.018 0.078 0.000 1.748 42 C CB 0.209 27.976 27.740 0.046 0.000 1.977 42 C HN -0.672 7.607 8.230 0.083 0.000 0.501 43 K N -1.857 118.594 120.400 0.085 0.000 2.155 43 K HA -0.195 4.143 4.320 0.030 0.000 0.203 43 K C 1.542 178.189 176.600 0.079 0.000 1.052 43 K CA 2.330 58.656 56.287 0.065 0.000 0.948 43 K CB -0.053 32.488 32.500 0.067 0.000 0.728 43 K HN 0.131 8.323 8.250 0.094 0.114 0.448 44 F N -0.130 119.828 119.950 0.013 0.000 2.113 44 F HA -0.227 4.309 4.527 0.014 0.000 0.297 44 F C -0.090 175.718 175.800 0.013 0.000 1.103 44 F CA 2.176 60.185 58.000 0.015 0.000 1.248 44 F CB 0.468 39.482 39.000 0.023 0.000 0.999 44 F HN -0.261 8.091 8.300 0.286 0.120 0.475 45 N N -0.772 117.688 118.700 -0.400 0.000 2.399 45 N HA -0.086 4.087 4.740 -0.945 0.000 0.259 45 N C 0.403 175.741 175.510 -0.287 0.000 1.160 45 N CA 0.301 53.054 53.050 -0.495 0.000 0.946 45 N CB 0.456 38.867 38.487 -0.127 0.000 1.156 45 N HN -0.753 7.659 8.380 0.053 0.000 0.489 46 Q N 5.679 125.286 119.800 -0.321 0.000 2.181 46 Q HA -0.443 4.128 4.340 -0.144 -0.317 0.205 46 Q C 1.697 177.628 176.000 -0.116 0.000 0.980 46 Q CA 3.403 59.099 55.803 -0.178 0.000 0.862 46 Q CB 0.279 28.921 28.738 -0.162 0.000 0.905 46 Q HN 0.512 8.506 8.270 -0.460 0.000 0.429 47 Q N -2.267 117.463 119.800 -0.117 0.000 2.084 47 Q HA -0.259 4.046 4.340 -0.058 0.000 0.202 47 Q C 1.499 177.470 176.000 -0.049 0.000 0.978 47 Q CA 2.371 58.132 55.803 -0.069 0.000 0.844 47 Q CB -0.494 28.209 28.738 -0.058 0.000 0.898 47 Q HN 0.001 8.152 8.270 -0.160 0.023 0.426 48 Q N -2.463 117.307 119.800 -0.050 0.000 2.049 48 Q HA -0.185 4.145 4.340 -0.015 0.000 0.198 48 Q C 0.383 176.369 176.000 -0.023 0.000 0.971 48 Q CA 1.508 57.297 55.803 -0.024 0.000 0.833 48 Q CB 0.919 29.653 28.738 -0.007 0.000 0.896 48 Q HN -0.469 7.651 8.270 -0.072 0.106 0.434 49 R N -3.118 117.361 120.500 -0.035 0.000 2.744 49 R HA 0.340 4.668 4.340 -0.020 0.000 0.279 49 R C -0.204 176.073 176.300 -0.038 0.000 0.977 49 R CA -1.550 54.534 56.100 -0.027 0.000 0.906 49 R CB 2.519 32.810 30.300 -0.015 0.000 1.197 49 R HN -0.293 7.945 8.270 -0.053 0.000 0.463 50 T N 2.168 116.705 114.554 -0.028 0.000 2.803 50 T HA -0.253 4.077 4.350 -0.034 0.000 0.269 50 T C 0.662 175.342 174.700 -0.032 0.000 1.052 50 T CA 2.963 65.046 62.100 -0.029 0.000 1.136 50 T CB 0.091 68.947 68.868 -0.020 0.000 0.864 50 T HN 0.317 8.545 8.240 -0.020 0.000 0.467 51 G N 1.349 110.133 108.800 -0.026 0.000 2.474 51 G HA2 -0.104 3.846 3.960 -0.017 0.000 0.233 51 G HA3 -0.104 3.848 3.960 -0.014 0.000 0.233 51 G C -1.185 173.692 174.900 -0.039 0.000 1.278 51 G CA -0.398 44.688 45.100 -0.022 0.000 0.861 51 G HN -0.465 7.792 8.290 -0.021 0.020 0.567 52 E N 2.014 122.196 120.200 -0.030 0.000 2.250 52 E HA 0.182 4.489 4.350 -0.073 0.000 0.269 52 E C -1.726 174.861 176.600 -0.021 0.000 1.018 52 E CA -2.966 53.410 56.400 -0.041 0.000 0.873 52 E CB -0.072 29.613 29.700 -0.026 0.000 1.134 52 E HN -0.046 8.303 8.360 -0.017 0.000 0.403 53 P HA -0.176 4.309 4.420 0.109 0.000 0.269 53 P C -1.889 175.459 177.300 0.081 0.000 1.185 53 P CA 1.025 64.165 63.100 0.067 0.000 0.769 53 P CB 0.054 31.813 31.700 0.099 0.000 0.809 54 D N 0.907 121.377 120.400 0.117 0.000 2.671 54 D HA -0.079 4.594 4.640 0.056 0.000 0.273 54 D C -0.451 175.890 176.300 0.068 0.000 1.264 54 D CA -0.599 53.444 54.000 0.072 0.000 0.788 54 D CB 1.797 42.628 40.800 0.051 0.000 1.324 54 D HN -0.658 7.823 8.370 0.185 0.000 0.424 55 E N -2.201 118.019 120.200 0.034 0.000 3.870 55 E HA -0.389 3.961 4.350 0.001 0.000 0.329 55 E C -1.011 175.585 176.600 -0.007 0.000 0.702 55 E CA 1.518 57.925 56.400 0.012 0.000 1.174 55 E CB -0.540 29.170 29.700 0.017 0.000 1.619 55 E HN 0.302 8.679 8.360 0.027 0.000 0.441 56 E N -6.538 113.671 120.200 0.016 0.000 3.562 56 E HA -0.388 3.980 4.350 0.030 0.000 0.298 56 E C -0.344 176.231 176.600 -0.042 0.000 0.830 56 E CA 1.645 58.044 56.400 -0.001 0.000 1.013 56 E CB -1.173 28.511 29.700 -0.026 0.000 1.510 56 E HN 0.363 8.612 8.360 0.043 0.136 0.463 57 E N -1.304 118.870 120.200 -0.043 0.000 2.005 57 E HA -0.130 4.122 4.350 -0.164 0.000 0.191 57 E C 0.670 177.221 176.600 -0.081 0.000 0.987 57 E CA 1.399 57.751 56.400 -0.080 0.000 0.814 57 E CB 0.972 30.646 29.700 -0.043 0.000 0.772 57 E HN -0.765 7.470 8.360 -0.011 0.119 0.453 58 G N -1.405 107.310 108.800 -0.143 0.000 2.598 58 G HA2 -0.257 3.195 3.960 -0.847 0.000 0.244 58 G HA3 -0.257 3.300 3.960 -0.672 0.000 0.244 58 G C -0.025 174.510 174.900 -0.609 0.000 1.302 58 G CA -0.459 44.260 45.100 -0.635 0.000 0.903 58 G HN -0.190 8.080 8.290 -0.034 0.000 0.575 59 T N -0.424 113.591 114.554 -0.897 0.000 3.802 59 T HA -0.180 3.991 4.350 -0.297 0.000 0.243 59 T C -0.018 174.570 174.700 -0.187 0.000 0.934 59 T CA -0.448 61.401 62.100 -0.417 0.000 0.931 59 T CB -1.423 67.239 68.868 -0.343 0.000 1.167 59 T HN 0.175 7.567 8.240 -1.414 0.000 0.655 60 F N 4.031 123.839 119.950 -0.237 0.000 2.146 60 F HA -0.325 4.124 4.527 -0.131 0.000 0.298 60 F C 0.483 176.224 175.800 -0.099 0.000 1.096 60 F CA 3.587 61.502 58.000 -0.141 0.000 1.275 60 F CB 0.403 39.334 39.000 -0.114 0.000 1.008 60 F HN 0.209 8.356 8.300 -0.010 0.147 0.480 61 R N -2.360 118.142 120.500 0.003 0.000 2.120 61 R HA -0.445 3.853 4.340 -0.069 0.000 0.234 61 R C 1.918 178.131 176.300 -0.145 0.000 1.123 61 R CA 3.659 59.724 56.100 -0.059 0.000 0.975 61 R CB -0.375 29.937 30.300 0.019 0.000 0.866 61 R HN -0.277 8.056 8.270 0.105 0.000 0.446 62 S N -2.315 113.302 115.700 -0.138 0.000 2.399 62 S HA -0.264 4.153 4.470 -0.088 0.000 0.231 62 S C 1.568 176.069 174.600 -0.165 0.000 1.022 62 S CA 3.417 61.544 58.200 -0.123 0.000 0.983 62 S CB -0.500 62.639 63.200 -0.100 0.000 0.803 62 S HN 0.190 8.302 8.310 -0.124 0.124 0.480 63 S N 1.286 116.826 115.700 -0.266 0.000 2.419 63 S HA -0.193 4.158 4.470 -0.198 0.000 0.233 63 S C 2.355 176.803 174.600 -0.253 0.000 1.016 63 S CA 3.012 61.041 58.200 -0.286 0.000 0.974 63 S CB -0.252 62.680 63.200 -0.446 0.000 0.786 63 S HN -0.337 7.642 8.310 -0.328 0.135 0.492 64 I N 2.703 123.113 120.570 -0.267 0.000 2.394 64 I HA -0.343 3.720 4.170 -0.178 0.000 0.251 64 I C 1.723 177.773 176.117 -0.112 0.000 1.136 64 I CA 2.772 63.965 61.300 -0.179 0.000 1.425 64 I CB -0.511 37.401 38.000 -0.146 0.000 1.079 64 I HN -0.295 7.578 8.210 -0.311 0.150 0.425 65 R N -0.921 119.518 120.500 -0.101 0.000 2.127 65 R HA -0.308 3.998 4.340 -0.056 0.000 0.238 65 R C 2.364 178.626 176.300 -0.063 0.000 1.134 65 R CA 3.439 59.498 56.100 -0.068 0.000 0.975 65 R CB -0.657 29.609 30.300 -0.058 0.000 0.865 65 R HN -0.473 7.596 8.270 -0.119 0.129 0.447 66 R N -0.723 119.731 120.500 -0.077 0.000 2.127 66 R HA -0.339 3.969 4.340 -0.052 0.000 0.238 66 R C 1.942 178.209 176.300 -0.055 0.000 1.134 66 R CA 3.064 59.125 56.100 -0.065 0.000 0.975 66 R CB -0.564 29.690 30.300 -0.076 0.000 0.865 66 R HN -0.587 7.491 8.270 -0.100 0.132 0.447 67 L N -2.010 119.175 121.223 -0.062 0.000 2.261 67 L HA -0.319 3.993 4.340 -0.045 0.000 0.216 67 L C 0.341 177.189 176.870 -0.037 0.000 1.114 67 L CA 2.636 57.447 54.840 -0.049 0.000 0.777 67 L CB -0.250 41.777 42.059 -0.052 0.000 0.910 67 L HN -0.024 8.007 8.230 -0.079 0.151 0.440 68 S N -2.099 113.579 115.700 -0.037 0.000 2.357 68 S HA -0.147 4.308 4.470 -0.025 0.000 0.221 68 S C 1.226 175.812 174.600 -0.024 0.000 1.031 68 S CA 2.798 60.981 58.200 -0.028 0.000 0.982 68 S CB -0.056 63.127 63.200 -0.028 0.000 0.853 68 S HN 0.239 8.330 8.310 -0.043 0.193 0.458 69 T N -2.631 111.908 114.554 -0.026 0.000 3.038 69 T HA 0.133 4.472 4.350 -0.018 0.000 0.244 69 T C 0.484 175.171 174.700 -0.022 0.000 1.016 69 T CA -0.337 61.750 62.100 -0.021 0.000 1.098 69 T CB 1.417 70.273 68.868 -0.020 0.000 0.954 69 T HN -0.785 7.437 8.240 -0.030 0.000 0.469 70 R N -0.626 119.858 120.500 -0.027 0.000 3.923 70 R HA -0.464 3.879 4.340 -0.032 -0.022 0.400 70 R C -0.795 175.492 176.300 -0.022 0.000 0.241 70 R CA 1.597 57.681 56.100 -0.027 0.000 1.284 70 R CB -0.913 29.372 30.300 -0.025 0.000 1.006 70 R HN 0.157 8.314 8.270 -0.031 0.094 0.559 71 R N 2.689 123.178 120.500 -0.018 0.000 2.638 71 R HA -0.092 4.239 4.340 -0.015 0.000 0.268 71 R C 0.845 177.137 176.300 -0.013 0.000 1.006 71 R CA 0.734 56.825 56.100 -0.015 0.000 1.088 71 R CB 0.329 30.621 30.300 -0.013 0.000 0.950 71 R HN -0.092 8.167 8.270 -0.018 0.000 0.419 72 R N 0.000 120.493 120.500 -0.012 0.000 2.786 72 R HA 0.000 4.333 4.340 -0.011 0.000 0.208 72 R CA 0.000 56.094 56.100 -0.010 0.000 0.921 72 R CB 0.000 30.295 30.300 -0.009 0.000 0.687 72 R HN 0.000 8.263 8.270 -0.012 0.000 0.535