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 2jz0_1_B DATA FIRST_RESID 1 DATA SEQUENCE GSPLGQDVFL DYCQKLLEKF RYPWELMPLM YVILKDADAN IEEASRRIEE DATA SEQUENCE GQYVVNEYSR QHNLN 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 3.963 3.960 0.006 0.000 0.244 1 G C 0.000 174.905 174.900 0.008 0.000 0.946 1 G CA 0.000 45.105 45.100 0.007 0.000 0.502 2 S N 1.991 117.697 115.700 0.010 0.000 2.680 2 S HA 0.276 4.753 4.470 0.012 0.000 0.140 2 S C -1.854 172.755 174.600 0.015 0.000 1.357 2 S CA -1.227 56.980 58.200 0.011 0.000 1.201 2 S CB 0.841 64.044 63.200 0.005 0.000 1.547 2 S HN -0.311 8.005 8.310 0.010 0.000 0.411 3 P HA 0.140 4.570 4.420 0.017 0.000 0.342 3 P C 0.780 178.093 177.300 0.022 0.000 1.369 3 P CA -0.770 62.342 63.100 0.020 0.000 0.800 3 P CB 0.545 32.259 31.700 0.023 0.000 1.884 4 L N -2.408 118.828 121.223 0.022 0.000 2.275 4 L HA -0.163 4.186 4.340 0.015 0.000 0.215 4 L C 2.373 179.259 176.870 0.027 0.000 1.119 4 L CA 1.520 56.370 54.840 0.017 0.000 0.790 4 L CB -1.796 40.267 42.059 0.006 0.000 0.919 4 L HN 0.067 8.310 8.230 0.022 0.000 0.443 5 G N -1.664 107.162 108.800 0.044 0.000 2.817 5 G HA2 -0.448 3.571 3.960 0.099 0.000 0.226 5 G HA3 -0.448 3.557 3.960 0.075 0.000 0.226 5 G C 1.297 176.263 174.900 0.110 0.000 1.115 5 G CA 2.376 47.524 45.100 0.080 0.000 0.750 5 G HN 0.378 8.651 8.290 0.040 0.041 0.637 6 Q N 0.909 120.753 119.800 0.074 0.000 2.061 6 Q HA -0.202 4.206 4.340 0.113 0.000 0.195 6 Q C 1.208 177.277 176.000 0.115 0.000 0.967 6 Q CA 2.744 58.602 55.803 0.092 0.000 0.829 6 Q CB 0.085 28.846 28.738 0.039 0.000 0.900 6 Q HN -0.695 7.587 8.270 0.049 0.017 0.450 7 D N -0.176 120.257 120.400 0.055 0.000 2.127 7 D HA -0.340 4.333 4.640 0.056 0.000 0.190 7 D C 2.270 178.547 176.300 -0.039 0.000 1.000 7 D CA 3.423 57.440 54.000 0.029 0.000 0.839 7 D CB -0.057 40.749 40.800 0.011 0.000 0.955 7 D HN -0.085 8.270 8.370 0.042 0.040 0.446 8 V N -2.543 117.296 119.914 -0.125 0.000 2.282 8 V HA -0.599 3.269 4.120 -0.420 0.000 0.249 8 V C 1.508 177.199 176.094 -0.672 0.000 1.057 8 V CA 3.299 65.332 62.300 -0.445 0.000 1.032 8 V CB -0.607 30.953 31.823 -0.439 0.000 0.645 8 V HN -0.215 7.825 8.190 -0.066 0.109 0.447 9 F N 0.838 120.546 119.950 -0.404 0.000 2.063 9 F HA -0.441 4.043 4.527 -0.072 0.000 0.298 9 F C 1.726 177.471 175.800 -0.091 0.000 1.109 9 F CA 4.483 62.377 58.000 -0.176 0.000 1.212 9 F CB 0.004 38.986 39.000 -0.031 0.000 0.973 9 F HN -0.936 7.314 8.300 0.022 0.063 0.480 10 L N -2.584 118.787 121.223 0.247 0.000 2.141 10 L HA -0.390 4.134 4.340 0.307 0.000 0.209 10 L C 2.110 179.027 176.870 0.079 0.000 1.094 10 L CA 2.600 57.568 54.840 0.212 0.000 0.763 10 L CB -1.048 41.129 42.059 0.197 0.000 0.908 10 L HN 0.004 8.317 8.230 0.251 0.068 0.437 11 D N 0.501 120.869 120.400 -0.054 0.000 2.084 11 D HA -0.300 4.363 4.640 0.039 0.000 0.194 11 D C 2.404 178.699 176.300 -0.008 0.000 0.990 11 D CA 3.711 57.673 54.000 -0.063 0.000 0.826 11 D CB -0.025 40.669 40.800 -0.178 0.000 0.971 11 D HN 0.228 8.311 8.370 -0.111 0.221 0.453 12 Y N -1.172 119.115 120.300 -0.021 0.000 2.114 12 Y HA -0.375 4.154 4.550 -0.034 0.000 0.282 12 Y C 2.536 178.413 175.900 -0.038 0.000 1.165 12 Y CA 2.559 60.615 58.100 -0.073 0.000 1.148 12 Y CB -1.172 37.158 38.460 -0.217 0.000 0.972 12 Y HN 0.551 8.337 8.280 -0.635 0.113 0.504 13 C N -0.697 118.666 119.300 0.106 0.000 2.386 13 C HA -0.549 3.959 4.460 0.080 0.000 0.279 13 C C 1.712 176.793 174.990 0.152 0.000 1.208 13 C CA 5.045 64.125 59.018 0.104 0.000 1.747 13 C CB -1.429 26.383 27.740 0.119 0.000 2.046 13 C HN 0.179 8.377 8.230 0.048 0.061 0.453 14 Q N -0.441 119.464 119.800 0.175 0.000 2.173 14 Q HA -0.463 4.053 4.340 0.293 0.000 0.208 14 Q C 2.474 178.592 176.000 0.198 0.000 0.989 14 Q CA 3.100 59.045 55.803 0.237 0.000 0.872 14 Q CB -0.612 28.280 28.738 0.257 0.000 0.909 14 Q HN 0.286 8.652 8.270 0.161 0.000 0.420 15 K N -0.710 119.793 120.400 0.172 0.000 1.991 15 K HA -0.206 4.421 4.320 0.133 -0.228 0.207 15 K C 2.499 179.203 176.600 0.172 0.000 1.045 15 K CA 2.506 58.885 56.287 0.153 0.000 0.937 15 K CB -0.177 32.416 32.500 0.156 0.000 0.720 15 K HN -0.001 8.226 8.250 0.169 0.125 0.438 16 L N 0.818 122.155 121.223 0.190 0.000 2.081 16 L HA -0.325 4.194 4.340 0.299 0.000 0.212 16 L C 2.144 179.233 176.870 0.364 0.000 1.080 16 L CA 3.203 58.205 54.840 0.269 0.000 0.754 16 L CB -0.393 41.781 42.059 0.191 0.000 0.893 16 L HN 0.637 8.845 8.230 0.173 0.127 0.433 17 L N -2.472 118.925 121.223 0.290 0.000 2.083 17 L HA -0.363 4.255 4.340 0.463 0.000 0.209 17 L C 0.901 177.928 176.870 0.261 0.000 1.083 17 L CA 4.059 59.097 54.840 0.331 0.000 0.752 17 L CB -0.171 42.050 42.059 0.270 0.000 0.899 17 L HN 1.002 9.158 8.230 0.231 0.212 0.433 18 E N -1.124 119.192 120.200 0.193 0.000 2.086 18 E HA -0.378 4.035 4.350 0.106 0.000 0.190 18 E C 2.041 178.669 176.600 0.045 0.000 0.975 18 E CA 2.621 59.087 56.400 0.111 0.000 0.813 18 E CB -0.403 29.353 29.700 0.094 0.000 0.768 18 E HN 0.097 8.332 8.360 0.196 0.243 0.457 19 K N -0.594 119.839 120.400 0.054 0.000 2.074 19 K HA -0.320 3.915 4.320 -0.141 0.000 0.209 19 K C 2.405 178.809 176.600 -0.326 0.000 1.048 19 K CA 3.026 59.245 56.287 -0.114 0.000 0.926 19 K CB 0.178 32.639 32.500 -0.064 0.000 0.713 19 K HN 0.358 8.555 8.250 0.121 0.126 0.444 20 F N -5.825 114.057 119.950 -0.113 0.000 2.695 20 F HA 0.047 4.400 4.527 -0.289 0.000 0.303 20 F C -1.320 174.218 175.800 -0.437 0.000 1.091 20 F CA -0.083 57.699 58.000 -0.363 0.000 1.300 20 F CB 0.345 38.967 39.000 -0.630 0.000 1.071 20 F HN -0.478 8.003 8.300 0.307 0.003 0.578 21 R N -5.280 115.190 120.500 -0.050 0.000 3.405 21 R HA -0.432 3.974 4.340 0.062 -0.029 0.258 21 R C -0.845 175.467 176.300 0.019 0.000 1.030 21 R CA 0.757 56.854 56.100 -0.005 0.000 0.691 21 R CB -3.273 27.004 30.300 -0.039 0.000 1.093 21 R HN -0.637 7.469 8.270 0.012 0.171 0.448 22 Y N -1.754 118.648 120.300 0.169 0.000 2.379 22 Y HA -0.086 4.534 4.550 0.117 0.000 0.337 22 Y C -1.142 174.835 175.900 0.129 0.000 1.238 22 Y CA -0.813 57.364 58.100 0.128 0.000 1.405 22 Y CB -0.041 38.476 38.460 0.095 0.000 1.310 22 Y HN -0.136 8.156 8.280 0.194 0.104 0.569 23 P HA -0.118 4.440 4.420 0.230 0.000 0.273 23 P C -0.038 177.431 177.300 0.282 0.000 1.258 23 P CA -0.371 62.875 63.100 0.244 0.000 0.802 23 P CB 0.877 32.687 31.700 0.183 0.000 1.040 24 W N -0.216 121.133 121.300 0.081 0.000 2.800 24 W HA -0.107 4.600 4.660 0.080 0.000 0.249 24 W C 0.548 177.098 176.519 0.052 0.000 1.294 24 W CA 2.453 59.839 57.345 0.067 0.000 1.402 24 W CB 0.348 29.838 29.460 0.050 0.000 1.126 24 W HN 0.297 8.708 8.180 0.384 0.000 0.652 25 E N -2.429 117.773 120.200 0.003 0.000 2.435 25 E HA -0.161 4.067 4.350 -0.204 0.000 0.195 25 E C 0.093 176.594 176.600 -0.165 0.000 1.029 25 E CA 1.304 57.636 56.400 -0.113 0.000 0.865 25 E CB -0.918 28.779 29.700 -0.006 0.000 0.833 25 E HN 0.152 8.542 8.360 0.128 0.046 0.510 26 L N -1.741 119.399 121.223 -0.138 0.000 2.653 26 L HA 0.205 4.441 4.340 -0.173 0.000 0.232 26 L C 0.546 177.298 176.870 -0.196 0.000 1.169 26 L CA -1.140 53.596 54.840 -0.174 0.000 0.951 26 L CB -0.559 41.371 42.059 -0.215 0.000 1.181 26 L HN -0.848 7.299 8.230 -0.067 0.043 0.460 27 M N 1.455 120.885 119.600 -0.284 0.000 2.117 27 M HA -0.249 4.125 4.480 -0.178 0.000 0.262 27 M C -1.025 175.209 176.300 -0.111 0.000 1.065 27 M CA 6.792 61.929 55.300 -0.271 0.000 1.114 27 M CB -2.489 29.766 32.600 -0.574 0.000 1.361 27 M HN -0.604 7.363 8.290 -0.380 0.095 0.408 28 P HA -0.203 4.168 4.420 -0.081 0.000 0.218 28 P C 1.458 178.767 177.300 0.015 0.000 1.148 28 P CA 3.087 66.141 63.100 -0.076 0.000 0.822 28 P CB -0.945 30.676 31.700 -0.131 0.000 0.784 29 L N -3.722 117.462 121.223 -0.064 0.000 2.023 29 L HA -0.262 4.049 4.340 -0.048 0.000 0.205 29 L C 2.190 179.027 176.870 -0.054 0.000 1.073 29 L CA 3.002 57.790 54.840 -0.086 0.000 0.745 29 L CB -0.549 41.386 42.059 -0.206 0.000 0.900 29 L HN -1.100 6.945 8.230 -0.118 0.114 0.435 30 M N -1.615 117.941 119.600 -0.073 0.000 2.144 30 M HA -0.426 4.011 4.480 -0.073 0.000 0.260 30 M C 2.166 178.503 176.300 0.061 0.000 1.067 30 M CA 2.989 58.274 55.300 -0.025 0.000 1.095 30 M CB -0.853 31.758 32.600 0.017 0.000 1.365 30 M HN 0.117 8.338 8.290 -0.114 0.000 0.406 31 Y N 0.531 120.852 120.300 0.033 0.000 2.070 31 Y HA -0.337 4.422 4.550 0.348 0.000 0.280 31 Y C 2.079 178.136 175.900 0.261 0.000 1.148 31 Y CA 3.729 61.964 58.100 0.225 0.000 1.125 31 Y CB -0.065 38.487 38.460 0.153 0.000 0.975 31 Y HN 0.594 8.869 8.280 0.204 0.128 0.492 32 V N -0.714 119.401 119.914 0.336 0.000 2.261 32 V HA -0.669 3.578 4.120 0.211 0.000 0.246 32 V C 1.819 177.940 176.094 0.044 0.000 1.047 32 V CA 4.611 67.023 62.300 0.186 0.000 1.015 32 V CB -0.086 31.823 31.823 0.145 0.000 0.642 32 V HN -0.377 8.037 8.190 0.373 0.000 0.446 33 I N -0.471 120.099 120.570 0.000 0.000 2.143 33 I HA -0.540 3.699 4.170 -0.041 -0.093 0.245 33 I C 2.483 178.561 176.117 -0.065 0.000 1.068 33 I CA 3.927 65.199 61.300 -0.047 0.000 1.326 33 I CB -0.281 37.668 38.000 -0.085 0.000 1.028 33 I HN -0.101 8.112 8.210 0.006 0.000 0.412 34 L N -1.382 119.772 121.223 -0.114 0.000 2.056 34 L HA -0.368 3.852 4.340 -0.200 0.000 0.207 34 L C 2.001 178.822 176.870 -0.082 0.000 1.078 34 L CA 2.486 57.189 54.840 -0.228 0.000 0.749 34 L CB -1.203 40.511 42.059 -0.574 0.000 0.901 34 L HN -0.436 7.731 8.230 -0.105 0.000 0.433 35 K N -0.914 119.552 120.400 0.109 0.000 2.218 35 K HA -0.403 4.131 4.320 0.357 0.000 0.205 35 K C 2.268 178.909 176.600 0.068 0.000 1.046 35 K CA 3.231 59.629 56.287 0.185 0.000 0.933 35 K CB -0.239 32.293 32.500 0.054 0.000 0.728 35 K HN -0.306 7.898 8.250 0.068 0.086 0.454 36 D N -1.988 118.426 120.400 0.023 0.000 2.197 36 D HA -0.034 4.614 4.640 0.014 0.000 0.212 36 D C 1.613 177.907 176.300 -0.011 0.000 0.963 36 D CA 2.265 56.268 54.000 0.006 0.000 0.864 36 D CB 0.473 41.271 40.800 -0.004 0.000 1.009 36 D HN -0.546 7.693 8.370 0.011 0.137 0.479 37 A N -1.232 121.567 122.820 -0.034 0.000 2.426 37 A HA -0.077 4.220 4.320 -0.039 0.000 0.247 37 A C -1.303 176.244 177.584 -0.062 0.000 1.389 37 A CA -0.478 51.528 52.037 -0.052 0.000 1.129 37 A CB -1.814 17.142 19.000 -0.073 0.000 0.928 37 A HN -0.148 7.976 8.150 -0.043 0.000 0.557 38 D N -1.757 118.627 120.400 -0.027 0.000 3.018 38 D HA -0.429 4.227 4.640 0.028 0.000 0.224 38 D C -0.494 175.774 176.300 -0.053 0.000 1.185 38 D CA 1.575 55.567 54.000 -0.013 0.000 0.858 38 D CB -0.615 40.170 40.800 -0.025 0.000 1.112 38 D HN -0.043 8.188 8.370 -0.007 0.134 0.415 39 A N -8.568 114.177 122.820 -0.125 0.000 3.201 39 A HA -0.475 3.566 4.320 -0.419 0.027 0.260 39 A C -1.341 175.993 177.584 -0.417 0.000 1.222 39 A CA 1.410 53.261 52.037 -0.310 0.000 1.124 39 A CB -0.683 18.183 19.000 -0.223 0.000 1.155 39 A HN 0.435 8.383 8.150 -0.100 0.142 0.924 40 N N -0.230 118.299 118.700 -0.284 0.000 2.415 40 N HA 0.115 4.597 4.740 -0.430 0.000 0.250 40 N C 0.455 175.822 175.510 -0.238 0.000 1.127 40 N CA -0.214 52.658 53.050 -0.296 0.000 0.945 40 N CB 0.037 38.420 38.487 -0.174 0.000 1.196 40 N HN 0.142 8.220 8.380 -0.190 0.188 0.499 41 I N 4.418 124.816 120.570 -0.286 0.000 2.087 41 I HA -0.644 3.467 4.170 -0.098 0.000 0.240 41 I C 1.143 177.225 176.117 -0.059 0.000 1.054 41 I CA 5.071 66.291 61.300 -0.133 0.000 1.311 41 I CB -0.277 37.661 38.000 -0.103 0.000 1.024 41 I HN -0.204 7.735 8.210 -0.452 0.000 0.402 42 E N -1.415 118.741 120.200 -0.074 0.000 2.114 42 E HA -0.468 3.873 4.350 -0.014 0.000 0.199 42 E C 2.567 179.150 176.600 -0.027 0.000 1.008 42 E CA 3.473 59.850 56.400 -0.038 0.000 0.810 42 E CB -0.806 28.863 29.700 -0.052 0.000 0.739 42 E HN 0.282 8.576 8.360 -0.111 0.000 0.456 43 E N -1.418 118.751 120.200 -0.052 0.000 2.216 43 E HA -0.204 4.130 4.350 -0.027 0.000 0.192 43 E C 1.462 178.044 176.600 -0.031 0.000 0.988 43 E CA 2.117 58.493 56.400 -0.041 0.000 0.834 43 E CB -0.376 29.291 29.700 -0.056 0.000 0.772 43 E HN -0.719 7.509 8.360 -0.082 0.084 0.479 44 A N -0.893 121.903 122.820 -0.041 0.000 1.930 44 A HA -0.183 4.113 4.320 -0.040 0.000 0.215 44 A C 1.755 179.351 177.584 0.021 0.000 1.176 44 A CA 2.905 54.922 52.037 -0.033 0.000 0.632 44 A CB -0.261 18.698 19.000 -0.069 0.000 0.819 44 A HN 0.526 8.392 8.150 -0.064 0.246 0.445 45 S N -0.546 115.208 115.700 0.089 0.000 2.356 45 S HA -0.334 4.343 4.470 0.344 0.000 0.223 45 S C 1.979 176.686 174.600 0.179 0.000 1.032 45 S CA 3.395 61.742 58.200 0.246 0.000 1.005 45 S CB -0.616 62.741 63.200 0.261 0.000 0.867 45 S HN 0.786 8.999 8.310 0.059 0.132 0.449 46 R N 0.689 121.243 120.500 0.090 0.000 2.185 46 R HA -0.381 4.000 4.340 0.067 0.000 0.247 46 R C 2.433 178.764 176.300 0.051 0.000 1.159 46 R CA 3.437 59.571 56.100 0.058 0.000 0.988 46 R CB -0.318 29.993 30.300 0.018 0.000 0.871 46 R HN -0.536 7.771 8.270 0.062 0.000 0.458 47 R N -1.168 119.352 120.500 0.033 0.000 2.052 47 R HA -0.210 4.139 4.340 0.015 0.000 0.226 47 R C 2.261 178.568 176.300 0.013 0.000 1.145 47 R CA 2.852 58.959 56.100 0.011 0.000 0.952 47 R CB -0.123 30.167 30.300 -0.016 0.000 0.847 47 R HN -0.624 7.522 8.270 0.029 0.142 0.431 48 I N 0.242 120.794 120.570 -0.031 0.000 2.087 48 I HA -0.651 3.447 4.170 -0.119 0.000 0.240 48 I C 1.902 178.061 176.117 0.070 0.000 1.054 48 I CA 4.175 65.409 61.300 -0.110 0.000 1.311 48 I CB -0.855 36.834 38.000 -0.519 0.000 1.024 48 I HN -0.422 7.763 8.210 -0.041 0.000 0.402 49 E N -1.146 119.185 120.200 0.218 0.000 2.055 49 E HA -0.537 4.020 4.350 0.346 0.000 0.209 49 E C 2.128 178.837 176.600 0.180 0.000 1.036 49 E CA 3.633 60.186 56.400 0.255 0.000 0.849 49 E CB -0.564 29.253 29.700 0.196 0.000 0.767 49 E HN 0.304 8.715 8.360 0.259 0.103 0.461 50 E N -0.426 119.845 120.200 0.118 0.000 2.097 50 E HA -0.401 4.012 4.350 0.105 0.000 0.196 50 E C 2.479 179.192 176.600 0.188 0.000 1.000 50 E CA 2.559 59.032 56.400 0.122 0.000 0.804 50 E CB -0.241 29.495 29.700 0.059 0.000 0.740 50 E HN -0.558 7.858 8.360 0.094 0.000 0.454 51 G N -0.926 107.944 108.800 0.116 0.000 2.545 51 G HA2 -0.440 3.561 3.960 0.068 0.000 0.217 51 G HA3 -0.440 3.564 3.960 0.041 -0.020 0.217 51 G C 1.474 176.442 174.900 0.113 0.000 1.218 51 G CA 2.171 47.321 45.100 0.083 0.000 0.787 51 G HN 0.624 8.772 8.290 0.085 0.193 0.571 52 Q N 2.447 122.331 119.800 0.140 0.000 2.062 52 Q HA -0.420 3.990 4.340 0.118 0.000 0.209 52 Q C 2.413 178.500 176.000 0.146 0.000 0.996 52 Q CA 3.311 59.205 55.803 0.152 0.000 0.859 52 Q CB -0.425 28.442 28.738 0.214 0.000 0.920 52 Q HN 0.591 8.821 8.270 0.139 0.123 0.415 53 Y N 1.011 121.350 120.300 0.066 0.000 2.163 53 Y HA -0.412 4.167 4.550 0.048 0.000 0.288 53 Y C 1.945 177.871 175.900 0.044 0.000 1.136 53 Y CA 3.404 61.534 58.100 0.050 0.000 1.147 53 Y CB 0.111 38.598 38.460 0.045 0.000 0.987 53 Y HN 0.192 8.665 8.280 0.316 -0.004 0.509 54 V N 1.066 121.116 119.914 0.228 0.000 2.219 54 V HA -0.531 3.659 4.120 0.118 0.000 0.248 54 V C 2.356 178.426 176.094 -0.041 0.000 1.053 54 V CA 4.832 67.193 62.300 0.101 0.000 1.009 54 V CB -0.715 31.196 31.823 0.147 0.000 0.636 54 V HN 0.907 9.122 8.190 0.382 0.204 0.445 55 V N 0.193 120.101 119.914 -0.009 0.000 2.233 55 V HA -0.536 3.568 4.120 -0.027 0.000 0.247 55 V C 2.395 178.472 176.094 -0.027 0.000 1.050 55 V CA 4.088 66.377 62.300 -0.017 0.000 1.010 55 V CB -1.280 30.538 31.823 -0.008 0.000 0.637 55 V HN 0.817 8.907 8.190 0.027 0.116 0.444 56 N N -0.767 117.898 118.700 -0.058 0.000 2.037 56 N HA -0.426 4.291 4.740 -0.038 0.000 0.196 56 N C 2.302 177.706 175.510 -0.177 0.000 1.034 56 N CA 2.892 55.890 53.050 -0.086 0.000 0.861 56 N CB -0.682 37.759 38.487 -0.076 0.000 1.039 56 N HN 0.028 8.290 8.380 -0.030 0.101 0.427 57 E N 0.927 120.904 120.200 -0.372 0.000 2.065 57 E HA -0.441 3.661 4.350 -0.413 0.000 0.201 57 E C 1.957 178.410 176.600 -0.245 0.000 1.016 57 E CA 3.257 59.389 56.400 -0.446 0.000 0.818 57 E CB -0.031 29.199 29.700 -0.784 0.000 0.749 57 E HN 0.534 8.469 8.360 -0.474 0.141 0.453 58 Y N -1.595 118.528 120.300 -0.295 0.000 2.298 58 Y HA -0.333 3.957 4.550 -0.434 0.000 0.287 58 Y C 1.929 177.615 175.900 -0.357 0.000 1.164 58 Y CA 3.190 61.078 58.100 -0.354 0.000 1.229 58 Y CB 0.001 38.302 38.460 -0.266 0.000 0.977 58 Y HN 0.380 8.570 8.280 -0.046 0.063 0.538 59 S N -1.318 114.332 115.700 -0.085 0.000 2.446 59 S HA -0.211 4.244 4.470 -0.024 0.000 0.225 59 S C 1.823 176.370 174.600 -0.090 0.000 1.016 59 S CA 3.022 61.190 58.200 -0.054 0.000 0.943 59 S CB -0.169 63.033 63.200 0.003 0.000 0.786 59 S HN -0.000 8.109 8.310 -0.048 0.172 0.508 60 R N 1.476 121.901 120.500 -0.124 0.000 2.057 60 R HA -0.170 4.244 4.340 -0.055 -0.107 0.229 60 R C 2.182 178.431 176.300 -0.085 0.000 1.136 60 R CA 2.823 58.869 56.100 -0.091 0.000 0.952 60 R CB -0.220 30.017 30.300 -0.104 0.000 0.848 60 R HN 0.192 8.150 8.270 -0.155 0.218 0.430 61 Q N -1.491 118.224 119.800 -0.142 0.000 2.096 61 Q HA -0.286 4.033 4.340 -0.035 0.000 0.208 61 Q C 1.701 177.744 176.000 0.072 0.000 0.993 61 Q CA 2.955 58.715 55.803 -0.071 0.000 0.862 61 Q CB 0.247 28.887 28.738 -0.162 0.000 0.915 61 Q HN -0.010 8.137 8.270 -0.204 0.000 0.416 62 H N -4.159 114.775 119.070 -0.226 0.000 2.482 62 H HA 0.023 4.483 4.556 -0.161 0.000 0.286 62 H C 0.166 175.433 175.328 -0.100 0.000 1.017 62 H CA 0.318 56.256 56.048 -0.183 0.000 1.322 62 H CB 1.093 30.704 29.762 -0.252 0.000 1.426 62 H HN -0.697 7.429 8.280 -0.257 0.000 0.546 63 N N -3.316 115.410 118.700 0.044 0.000 2.717 63 N HA -0.364 4.457 4.740 0.007 -0.078 0.248 63 N C -0.741 174.788 175.510 0.032 0.000 1.099 63 N CA 1.891 54.952 53.050 0.020 0.000 0.843 63 N CB -1.179 37.313 38.487 0.008 0.000 1.155 63 N HN 0.331 8.507 8.380 0.004 0.207 0.580 64 L N -8.578 112.680 121.223 0.058 0.000 3.851 64 L HA -0.346 4.031 4.340 0.062 0.000 0.438 64 L C -0.087 176.797 176.870 0.024 0.000 1.171 64 L CA 0.919 55.790 54.840 0.051 0.000 0.895 64 L CB -3.330 38.762 42.059 0.054 0.000 1.800 64 L HN 0.075 8.247 8.230 0.098 0.116 0.960 65 N N 0.000 118.706 118.700 0.011 0.000 0.000 65 N HA 0.000 4.742 4.740 0.004 0.000 0.000 65 N CA 0.000 53.051 53.050 0.001 0.000 0.000 65 N CB 0.000 38.482 38.487 -0.009 0.000 0.000 65 N HN 0.000 8.367 8.380 0.010 0.019 0.000