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 2an7_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSRLTIDMTD QQHQSLKALA ALQGKTIKQY ALERLFPGDA DADQAWQELK DATA SEQUENCE TMLGNRINDG LAGKVSTKSV GEILDEELSG DRA 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 4.479 4.480 -0.002 0.000 0.227 1 M C 0.000 176.303 176.300 0.004 0.000 1.140 1 M CA 0.000 55.300 55.300 0.001 0.000 0.988 1 M CB 0.000 32.601 32.600 0.001 0.000 1.302 2 S N 3.921 119.623 115.700 0.004 0.000 4.120 2 S HA 0.085 4.563 4.470 0.013 0.000 0.215 2 S C -0.878 173.732 174.600 0.017 0.000 1.347 2 S CA -0.173 58.035 58.200 0.012 0.000 0.889 2 S CB -0.845 62.365 63.200 0.016 0.000 1.585 2 S HN 0.271 8.581 8.310 -0.000 0.000 0.447 3 R N 5.807 126.317 120.500 0.015 0.000 2.229 3 R HA 0.176 4.528 4.340 0.021 0.000 0.328 3 R C -0.922 175.389 176.300 0.020 0.000 1.009 3 R CA -0.206 55.905 56.100 0.018 0.000 0.864 3 R CB 0.778 31.086 30.300 0.015 0.000 1.085 3 R HN -0.367 7.868 8.270 0.012 0.042 0.453 4 L N 5.932 127.169 121.223 0.024 0.000 2.309 4 L HA 0.382 4.731 4.340 0.015 0.000 0.282 4 L C -0.473 176.404 176.870 0.011 0.000 1.036 4 L CA -0.050 54.801 54.840 0.018 0.000 0.806 4 L CB 1.343 43.417 42.059 0.024 0.000 1.220 4 L HN 0.165 8.413 8.230 0.030 0.000 0.429 5 T N 5.084 119.641 114.554 0.004 0.000 2.799 5 T HA 0.242 4.593 4.350 0.002 0.000 0.286 5 T C -0.577 174.114 174.700 -0.016 0.000 0.973 5 T CA 0.104 62.203 62.100 -0.001 0.000 1.035 5 T CB 0.817 69.686 68.868 0.002 0.000 0.932 5 T HN 0.117 8.359 8.240 0.004 0.000 0.469 6 I N 4.708 125.259 120.570 -0.032 0.000 2.545 6 I HA 0.111 4.254 4.170 -0.044 0.000 0.292 6 I C -1.368 174.703 176.117 -0.077 0.000 1.040 6 I CA -0.646 60.620 61.300 -0.057 0.000 1.068 6 I CB 3.043 40.997 38.000 -0.077 0.000 1.251 6 I HN 0.137 8.329 8.210 -0.029 0.000 0.424 7 D N 4.158 124.519 120.400 -0.065 0.000 2.274 7 D HA 0.204 4.811 4.640 -0.055 0.000 0.239 7 D C -1.130 175.119 176.300 -0.084 0.000 1.104 7 D CA -0.364 53.600 54.000 -0.060 0.000 0.840 7 D CB 0.620 41.402 40.800 -0.030 0.000 1.100 7 D HN 0.043 8.380 8.370 -0.054 0.000 0.477 8 M N 2.013 121.550 119.600 -0.106 0.000 2.690 8 M HA 0.141 4.575 4.480 -0.076 0.000 0.302 8 M C -0.495 175.801 176.300 -0.006 0.000 1.234 8 M CA -1.328 53.911 55.300 -0.101 0.000 0.853 8 M CB 1.768 34.211 32.600 -0.261 0.000 1.748 8 M HN 0.142 8.377 8.290 -0.093 0.000 0.469 9 T N 1.345 115.910 114.554 0.019 0.000 2.897 9 T HA 0.128 4.501 4.350 0.038 0.000 0.294 9 T C 0.696 175.449 174.700 0.089 0.000 1.004 9 T CA -1.120 61.006 62.100 0.044 0.000 1.106 9 T CB 1.711 70.596 68.868 0.028 0.000 0.949 9 T HN -0.029 8.213 8.240 0.004 0.000 0.520 10 D N 6.896 127.342 120.400 0.076 0.000 2.177 10 D HA -0.450 4.246 4.640 0.094 0.000 0.189 10 D C 2.002 178.340 176.300 0.064 0.000 1.002 10 D CA 4.217 58.260 54.000 0.071 0.000 0.845 10 D CB 0.385 41.207 40.800 0.038 0.000 0.960 10 D HN 0.522 8.926 8.370 0.056 0.000 0.447 11 Q N -2.394 117.433 119.800 0.045 0.000 2.061 11 Q HA -0.317 4.038 4.340 0.025 0.000 0.204 11 Q C 2.329 178.359 176.000 0.051 0.000 0.984 11 Q CA 2.357 58.181 55.803 0.036 0.000 0.846 11 Q CB -0.797 27.956 28.738 0.025 0.000 0.902 11 Q HN 0.112 8.405 8.270 0.038 0.000 0.421 12 Q N -0.221 119.616 119.800 0.062 0.000 2.046 12 Q HA -0.330 4.042 4.340 0.054 0.000 0.200 12 Q C 2.490 178.565 176.000 0.125 0.000 0.975 12 Q CA 2.385 58.230 55.803 0.070 0.000 0.836 12 Q CB -0.020 28.747 28.738 0.047 0.000 0.896 12 Q HN -0.242 8.061 8.270 0.055 0.000 0.428 13 H N 1.004 120.083 119.070 0.015 0.000 2.426 13 H HA -0.335 4.236 4.556 0.025 0.000 0.298 13 H C 2.163 177.506 175.328 0.025 0.000 1.107 13 H CA 2.780 58.840 56.048 0.021 0.000 1.298 13 H CB 0.072 29.844 29.762 0.016 0.000 1.377 13 H HN 0.575 8.859 8.280 0.193 0.112 0.519 14 Q N -2.257 117.595 119.800 0.086 0.000 2.230 14 Q HA -0.271 4.026 4.340 -0.071 0.000 0.202 14 Q C 2.797 178.816 176.000 0.033 0.000 0.963 14 Q CA 2.881 58.684 55.803 -0.000 0.000 0.866 14 Q CB -0.170 28.561 28.738 -0.012 0.000 0.931 14 Q HN -0.279 7.920 8.270 0.101 0.131 0.452 15 S N 1.501 117.239 115.700 0.063 0.000 2.355 15 S HA -0.238 4.253 4.470 0.035 0.000 0.222 15 S C 2.129 176.785 174.600 0.093 0.000 1.031 15 S CA 3.605 61.841 58.200 0.060 0.000 0.993 15 S CB -0.307 62.928 63.200 0.059 0.000 0.859 15 S HN 0.010 8.216 8.310 0.077 0.150 0.453 16 L N 0.330 121.642 121.223 0.149 0.000 2.162 16 L HA -0.068 4.448 4.340 0.294 0.000 0.205 16 L C 1.826 178.838 176.870 0.236 0.000 1.086 16 L CA 2.271 57.253 54.840 0.236 0.000 0.778 16 L CB -0.497 41.687 42.059 0.208 0.000 0.928 16 L HN -0.644 7.677 8.230 0.150 0.000 0.446 17 K N -0.244 120.273 120.400 0.195 0.000 2.026 17 K HA -0.378 4.045 4.320 0.172 0.000 0.208 17 K C 2.290 178.902 176.600 0.020 0.000 1.048 17 K CA 2.922 59.273 56.287 0.106 0.000 0.929 17 K CB -0.297 32.150 32.500 -0.089 0.000 0.713 17 K HN 0.407 8.675 8.250 0.219 0.113 0.439 18 A N -1.714 121.099 122.820 -0.011 0.000 1.902 18 A HA -0.207 4.081 4.320 -0.053 0.000 0.217 18 A C 2.376 179.905 177.584 -0.091 0.000 1.181 18 A CA 2.826 54.835 52.037 -0.047 0.000 0.623 18 A CB -0.822 18.155 19.000 -0.039 0.000 0.818 18 A HN -0.265 7.768 8.150 0.004 0.120 0.443 19 L N -1.632 119.526 121.223 -0.108 0.000 2.127 19 L HA -0.436 3.760 4.340 -0.240 0.000 0.211 19 L C 1.946 178.500 176.870 -0.526 0.000 1.089 19 L CA 3.026 57.691 54.840 -0.292 0.000 0.757 19 L CB -0.274 41.626 42.059 -0.266 0.000 0.899 19 L HN -0.614 7.598 8.230 -0.031 0.000 0.434 20 A N -0.657 121.952 122.820 -0.351 0.000 1.865 20 A HA -0.321 3.722 4.320 -0.462 0.000 0.217 20 A C 1.791 179.272 177.584 -0.170 0.000 1.191 20 A CA 3.296 55.188 52.037 -0.242 0.000 0.623 20 A CB -0.951 18.086 19.000 0.061 0.000 0.826 20 A HN -0.398 7.557 8.150 -0.130 0.118 0.444 21 A N -2.382 120.371 122.820 -0.111 0.000 1.968 21 A HA -0.059 4.390 4.320 -0.062 -0.166 0.217 21 A C 2.228 179.751 177.584 -0.103 0.000 1.169 21 A CA 2.283 54.271 52.037 -0.082 0.000 0.638 21 A CB -0.515 18.451 19.000 -0.057 0.000 0.812 21 A HN -0.488 7.606 8.150 -0.094 0.000 0.446 22 L N -2.445 118.697 121.223 -0.136 0.000 2.079 22 L HA -0.384 3.900 4.340 -0.093 0.000 0.210 22 L C 2.448 179.233 176.870 -0.142 0.000 1.081 22 L CA 2.810 57.572 54.840 -0.129 0.000 0.752 22 L CB -0.079 41.895 42.059 -0.141 0.000 0.896 22 L HN 0.210 8.260 8.230 -0.154 0.089 0.433 23 Q N -3.551 116.127 119.800 -0.204 0.000 2.245 23 Q HA -0.093 4.154 4.340 -0.156 0.000 0.201 23 Q C 0.612 176.550 176.000 -0.103 0.000 0.955 23 Q CA 1.103 56.797 55.803 -0.181 0.000 0.870 23 Q CB 1.088 29.662 28.738 -0.273 0.000 0.945 23 Q HN -0.170 7.831 8.270 -0.269 0.108 0.461 24 G N -3.754 104.993 108.800 -0.089 0.000 2.189 24 G HA2 -0.193 3.741 3.960 -0.044 0.000 0.113 24 G HA3 -0.193 3.744 3.960 -0.039 0.000 0.113 24 G C -1.405 173.476 174.900 -0.031 0.000 1.038 24 G CA -0.141 44.929 45.100 -0.049 0.000 0.704 24 G HN -0.605 7.473 8.290 -0.110 0.146 0.490 25 K N -4.161 116.219 120.400 -0.034 0.000 2.580 25 K HA 0.361 4.680 4.320 -0.000 0.000 0.288 25 K C -2.692 173.912 176.600 0.006 0.000 1.041 25 K CA -2.065 54.220 56.287 -0.003 0.000 0.855 25 K CB 2.072 34.585 32.500 0.022 0.000 1.543 25 K HN 0.067 8.188 8.250 -0.061 0.092 0.388 26 T N -0.877 113.697 114.554 0.033 0.000 2.907 26 T HA 0.243 4.611 4.350 0.030 0.000 0.284 26 T C 1.217 175.974 174.700 0.096 0.000 1.004 26 T CA -1.800 60.328 62.100 0.046 0.000 1.063 26 T CB 1.251 70.142 68.868 0.039 0.000 0.992 26 T HN 0.079 8.341 8.240 0.036 0.000 0.483 27 I N 7.185 127.826 120.570 0.119 0.000 2.502 27 I HA -0.347 3.998 4.170 0.291 0.000 0.258 27 I C 0.630 176.835 176.117 0.148 0.000 1.172 27 I CA 2.529 63.944 61.300 0.193 0.000 1.430 27 I CB -0.088 38.039 38.000 0.211 0.000 1.086 27 I HN 0.690 8.953 8.210 0.088 0.000 0.440 28 K N -1.812 118.651 120.400 0.105 0.000 2.360 28 K HA -0.218 4.146 4.320 0.074 0.000 0.201 28 K C 1.301 177.941 176.600 0.067 0.000 1.046 28 K CA 1.938 58.271 56.287 0.076 0.000 0.945 28 K CB -0.828 31.706 32.500 0.056 0.000 0.750 28 K HN -0.454 7.813 8.250 0.095 0.040 0.464 29 Q N -2.089 117.763 119.800 0.087 0.000 2.499 29 Q HA -0.064 4.303 4.340 0.047 0.000 0.213 29 Q C 0.976 177.043 176.000 0.110 0.000 0.929 29 Q CA 1.792 57.642 55.803 0.078 0.000 0.904 29 Q CB 1.707 30.489 28.738 0.073 0.000 1.052 29 Q HN 0.409 8.539 8.270 0.109 0.205 0.589 30 Y N 1.586 121.897 120.300 0.019 0.000 2.114 30 Y HA -0.441 4.115 4.550 0.010 0.000 0.284 30 Y C 1.313 177.232 175.900 0.032 0.000 1.143 30 Y CA 3.370 61.480 58.100 0.017 0.000 1.135 30 Y CB 0.022 38.487 38.460 0.010 0.000 0.980 30 Y HN -0.224 8.207 8.280 0.252 0.000 0.499 31 A N -1.509 121.274 122.820 -0.062 0.000 1.969 31 A HA -0.302 3.819 4.320 -0.332 0.000 0.218 31 A C 1.784 179.325 177.584 -0.072 0.000 1.169 31 A CA 2.607 54.559 52.037 -0.141 0.000 0.635 31 A CB -1.065 17.936 19.000 0.001 0.000 0.810 31 A HN 0.171 8.286 8.150 0.146 0.123 0.445 32 L N -1.879 119.349 121.223 0.008 0.000 1.994 32 L HA -0.360 4.053 4.340 0.121 0.000 0.208 32 L C 2.639 179.597 176.870 0.146 0.000 1.071 32 L CA 2.960 57.849 54.840 0.082 0.000 0.745 32 L CB -0.079 42.011 42.059 0.052 0.000 0.892 32 L HN -0.684 7.459 8.230 0.026 0.102 0.431 33 E N -1.852 118.376 120.200 0.047 0.000 2.204 33 E HA -0.269 4.162 4.350 0.136 0.000 0.194 33 E C 2.748 179.376 176.600 0.046 0.000 0.989 33 E CA 2.737 59.178 56.400 0.068 0.000 0.824 33 E CB -0.597 29.109 29.700 0.010 0.000 0.756 33 E HN -0.265 8.097 8.360 0.002 0.000 0.477 34 R N -0.363 120.075 120.500 -0.103 0.000 2.152 34 R HA -0.196 4.050 4.340 -0.156 0.000 0.232 34 R C 1.537 177.783 176.300 -0.090 0.000 1.117 34 R CA 2.026 58.028 56.100 -0.164 0.000 0.981 34 R CB -0.424 29.684 30.300 -0.318 0.000 0.870 34 R HN -0.426 7.622 8.270 -0.168 0.122 0.451 35 L N -2.794 118.406 121.223 -0.038 0.000 2.313 35 L HA -0.133 4.076 4.340 -0.217 0.000 0.214 35 L C 0.464 177.092 176.870 -0.402 0.000 1.119 35 L CA 1.492 56.205 54.840 -0.211 0.000 0.809 35 L CB 0.634 42.547 42.059 -0.242 0.000 0.933 35 L HN -0.705 7.409 8.230 0.052 0.147 0.449 36 F N -3.218 116.697 119.950 -0.057 0.000 2.831 36 F HA 0.318 4.825 4.527 -0.033 0.000 0.355 36 F C -2.043 173.734 175.800 -0.037 0.000 1.341 36 F CA -3.427 54.550 58.000 -0.039 0.000 1.201 36 F CB -0.347 38.635 39.000 -0.030 0.000 1.058 36 F HN -0.510 7.796 8.300 0.307 0.178 0.514 37 P HA 0.114 4.565 4.420 0.052 0.000 0.292 37 P C -0.714 176.604 177.300 0.030 0.000 1.287 37 P CA -0.625 62.497 63.100 0.036 0.000 0.800 37 P CB 0.747 32.442 31.700 -0.008 0.000 0.945 38 G N 4.085 112.909 108.800 0.039 0.000 3.025 38 G HA2 0.209 4.183 3.960 0.023 0.000 0.305 38 G HA3 0.209 4.193 3.960 0.039 0.000 0.305 38 G C -1.883 173.039 174.900 0.037 0.000 1.568 38 G CA 0.561 45.682 45.100 0.034 0.000 0.916 38 G HN 0.235 8.553 8.290 0.045 0.000 0.502 39 D N 0.269 120.690 120.400 0.035 0.000 2.717 39 D HA 0.073 4.738 4.640 0.042 0.000 0.223 39 D C -0.954 175.371 176.300 0.041 0.000 1.240 39 D CA 0.154 54.181 54.000 0.044 0.000 0.801 39 D CB 2.207 43.042 40.800 0.059 0.000 1.556 39 D HN -0.451 7.936 8.370 0.028 0.000 0.462 40 A N 2.093 124.939 122.820 0.044 0.000 2.671 40 A HA 0.239 4.583 4.320 0.041 0.000 0.265 40 A C -0.480 177.132 177.584 0.047 0.000 1.148 40 A CA 0.897 52.958 52.037 0.040 0.000 0.977 40 A CB 0.740 19.757 19.000 0.029 0.000 1.242 40 A HN 0.216 8.393 8.150 0.045 0.000 0.591 41 D N -0.578 119.858 120.400 0.059 0.000 2.652 41 D HA -0.030 4.638 4.640 0.046 0.000 0.261 41 D C 1.199 177.553 176.300 0.091 0.000 1.024 41 D CA 1.587 55.623 54.000 0.060 0.000 0.958 41 D CB 0.534 41.364 40.800 0.050 0.000 1.113 41 D HN -0.119 8.289 8.370 0.064 0.000 0.471 42 A N -0.442 122.460 122.820 0.138 0.000 2.015 42 A HA -0.215 4.246 4.320 0.235 0.000 0.219 42 A C 1.958 179.682 177.584 0.233 0.000 1.163 42 A CA 2.792 54.977 52.037 0.247 0.000 0.646 42 A CB -0.881 18.344 19.000 0.374 0.000 0.806 42 A HN 0.345 8.571 8.150 0.127 0.000 0.448 43 D N -1.934 118.550 120.400 0.141 0.000 2.149 43 D HA -0.227 4.473 4.640 0.101 0.000 0.198 43 D C 1.211 177.573 176.300 0.104 0.000 0.990 43 D CA 2.578 56.640 54.000 0.103 0.000 0.839 43 D CB -0.144 40.695 40.800 0.064 0.000 0.948 43 D HN 0.570 8.979 8.370 0.116 0.031 0.460 44 Q N -3.086 116.770 119.800 0.093 0.000 2.394 44 Q HA 0.017 4.400 4.340 0.072 0.000 0.218 44 Q C 1.697 177.747 176.000 0.083 0.000 0.907 44 Q CA 1.145 56.993 55.803 0.075 0.000 0.919 44 Q CB 0.453 29.221 28.738 0.050 0.000 1.051 44 Q HN -0.636 7.676 8.270 0.089 0.011 0.538 45 A N 0.651 123.525 122.820 0.089 0.000 1.855 45 A HA -0.169 4.166 4.320 0.025 0.000 0.215 45 A C 1.556 179.192 177.584 0.088 0.000 1.191 45 A CA 2.842 54.911 52.037 0.054 0.000 0.613 45 A CB -0.659 18.349 19.000 0.014 0.000 0.829 45 A HN 0.494 8.600 8.150 0.097 0.103 0.442 46 W N -0.788 120.519 121.300 0.012 0.000 2.595 46 W HA -0.127 4.540 4.660 0.012 0.000 0.257 46 W C 2.088 178.615 176.519 0.013 0.000 1.267 46 W CA 2.806 60.159 57.345 0.013 0.000 1.300 46 W CB -0.045 29.425 29.460 0.017 0.000 1.120 46 W HN -0.050 8.195 8.180 0.320 0.126 0.618 47 Q N -3.013 116.934 119.800 0.246 0.000 2.291 47 Q HA -0.269 4.159 4.340 0.148 0.000 0.205 47 Q C 1.846 177.915 176.000 0.114 0.000 0.970 47 Q CA 3.322 59.215 55.803 0.150 0.000 0.876 47 Q CB -0.139 28.659 28.738 0.100 0.000 0.935 47 Q HN -0.112 8.145 8.270 0.220 0.145 0.455 48 E N -1.226 119.034 120.200 0.099 0.000 2.434 48 E HA 0.087 4.472 4.350 0.059 0.000 0.207 48 E C 1.944 178.574 176.600 0.050 0.000 0.929 48 E CA 0.012 56.449 56.400 0.061 0.000 1.001 48 E CB 0.301 30.023 29.700 0.037 0.000 1.016 48 E HN -0.680 7.600 8.360 0.108 0.145 0.502 49 L N -0.032 121.218 121.223 0.045 0.000 2.131 49 L HA -0.295 4.026 4.340 -0.032 0.000 0.210 49 L C 0.973 177.870 176.870 0.046 0.000 1.092 49 L CA 2.947 57.780 54.840 -0.011 0.000 0.759 49 L CB 0.124 42.088 42.059 -0.159 0.000 0.903 49 L HN -0.079 8.110 8.230 0.067 0.082 0.435 50 K N -3.278 117.202 120.400 0.133 0.000 2.323 50 K HA -0.061 4.329 4.320 0.118 0.000 0.197 50 K C 1.495 178.145 176.600 0.084 0.000 1.043 50 K CA 1.121 57.491 56.287 0.138 0.000 0.997 50 K CB -0.303 32.320 32.500 0.206 0.000 0.807 50 K HN -0.885 7.447 8.250 0.177 0.024 0.497 51 T N 1.506 116.103 114.554 0.072 0.000 2.897 51 T HA -0.304 4.074 4.350 0.048 0.000 0.271 51 T C 1.180 175.901 174.700 0.035 0.000 1.084 51 T CA 4.082 66.211 62.100 0.049 0.000 1.123 51 T CB -0.430 68.464 68.868 0.043 0.000 0.865 51 T HN 0.107 8.277 8.240 0.084 0.121 0.496 52 M N -1.584 118.035 119.600 0.032 0.000 2.257 52 M HA 0.123 4.614 4.480 0.018 0.000 0.229 52 M C 0.313 176.626 176.300 0.022 0.000 1.199 52 M CA 2.269 57.581 55.300 0.021 0.000 1.186 52 M CB 0.094 32.701 32.600 0.011 0.000 1.164 52 M HN -0.867 7.398 8.290 0.037 0.048 0.456 53 L N -1.623 119.614 121.223 0.022 0.000 2.334 53 L HA 0.383 4.735 4.340 0.019 0.000 0.286 53 L C 0.155 177.047 176.870 0.036 0.000 1.108 53 L CA -0.871 53.983 54.840 0.023 0.000 0.875 53 L CB -1.597 40.472 42.059 0.017 0.000 1.246 53 L HN -0.336 7.906 8.230 0.020 0.000 0.439 54 G N 3.467 112.288 108.800 0.034 0.000 2.468 54 G HA2 -0.107 3.884 3.960 0.052 0.000 0.264 54 G HA3 -0.107 3.873 3.960 0.033 0.000 0.264 54 G C -0.850 174.072 174.900 0.037 0.000 1.460 54 G CA -0.182 44.942 45.100 0.039 0.000 1.060 54 G HN -0.155 8.151 8.290 0.027 0.000 0.543 55 N N -2.394 116.325 118.700 0.032 0.000 2.529 55 N HA 0.043 4.800 4.740 0.028 0.000 0.231 55 N C -0.435 175.086 175.510 0.018 0.000 1.072 55 N CA 0.282 53.348 53.050 0.027 0.000 0.854 55 N CB 1.505 40.010 38.487 0.029 0.000 1.465 55 N HN -0.078 8.320 8.380 0.030 0.000 0.452 56 R N 1.276 121.785 120.500 0.015 0.000 2.412 56 R HA 0.262 4.607 4.340 0.009 0.000 0.304 56 R C -0.729 175.576 176.300 0.010 0.000 1.066 56 R CA -0.127 55.978 56.100 0.010 0.000 0.923 56 R CB 0.010 30.314 30.300 0.006 0.000 1.156 56 R HN -0.111 8.169 8.270 0.017 0.000 0.513 57 I N 2.495 123.070 120.570 0.009 0.000 4.139 57 I HA 0.051 4.227 4.170 0.009 0.000 0.320 57 I C -0.784 175.337 176.117 0.006 0.000 1.290 57 I CA -0.821 60.485 61.300 0.009 0.000 1.253 57 I CB 1.073 39.079 38.000 0.010 0.000 1.122 57 I HN 0.333 8.549 8.210 0.009 0.000 0.421 58 N N -0.715 117.988 118.700 0.006 0.000 4.004 58 N HA -0.273 4.469 4.740 0.004 0.000 0.308 58 N C -0.810 174.702 175.510 0.004 0.000 2.168 58 N CA 0.278 53.330 53.050 0.004 0.000 2.861 58 N CB 0.898 39.387 38.487 0.003 0.000 0.389 58 N HN -0.294 8.090 8.380 0.006 0.000 0.708 59 D N 1.547 121.949 120.400 0.004 0.000 2.309 59 D HA -0.151 4.491 4.640 0.004 0.000 0.212 59 D C 1.203 177.505 176.300 0.003 0.000 0.968 59 D CA 1.339 55.341 54.000 0.003 0.000 0.882 59 D CB 0.286 41.088 40.800 0.003 0.000 0.918 59 D HN 0.302 8.674 8.370 0.003 0.000 0.503 60 G N -0.550 108.252 108.800 0.003 0.000 2.587 60 G HA2 -0.249 3.712 3.960 0.002 0.000 0.217 60 G HA3 -0.249 3.712 3.960 0.002 0.000 0.217 60 G C 0.278 175.180 174.900 0.003 0.000 1.240 60 G CA 0.721 45.822 45.100 0.002 0.000 0.794 60 G HN -0.264 7.975 8.290 0.003 0.053 0.580 61 L N -0.698 120.527 121.223 0.003 0.000 2.461 61 L HA -0.214 4.128 4.340 0.003 0.000 0.259 61 L C -1.002 175.870 176.870 0.004 0.000 1.248 61 L CA 0.231 55.073 54.840 0.003 0.000 0.823 61 L CB 0.440 42.501 42.059 0.004 0.000 1.111 61 L HN -0.288 7.944 8.230 0.003 0.000 0.516 62 A N -1.991 120.831 122.820 0.004 0.000 1.608 62 A HA -0.011 4.312 4.320 0.004 0.000 0.188 62 A C 0.879 178.465 177.584 0.004 0.000 2.043 62 A CA 0.457 52.496 52.037 0.004 0.000 1.646 62 A CB -0.061 18.941 19.000 0.003 0.000 1.588 62 A HN 0.045 8.197 8.150 0.004 0.000 0.277 63 G N -0.550 108.252 108.800 0.003 0.000 2.464 63 G HA2 -0.187 3.775 3.960 0.003 0.000 0.217 63 G HA3 -0.187 3.775 3.960 0.003 0.000 0.217 63 G C -0.477 174.425 174.900 0.004 0.000 1.138 63 G CA -0.055 45.047 45.100 0.003 0.000 0.793 63 G HN 0.228 8.520 8.290 0.003 0.000 0.539 64 K N -1.551 118.852 120.400 0.004 0.000 7.415 64 K HA -0.122 4.201 4.320 0.004 0.000 0.652 64 K C -0.894 175.708 176.600 0.004 0.000 2.588 64 K CA 0.319 56.609 56.287 0.004 0.000 1.948 64 K CB -0.533 31.971 32.500 0.005 0.000 2.086 64 K HN -0.388 7.864 8.250 0.004 0.000 0.274 65 V N -1.476 118.440 119.914 0.004 0.000 3.098 65 V HA 0.189 4.311 4.120 0.004 0.000 0.416 65 V C -1.514 174.583 176.094 0.004 0.000 1.449 65 V CA -0.785 61.517 62.300 0.004 0.000 1.486 65 V CB 0.451 32.276 31.823 0.003 0.000 1.277 65 V HN -0.060 8.133 8.190 0.004 0.000 0.623 66 S N 2.189 117.891 115.700 0.005 0.000 3.098 66 S HA -0.102 4.372 4.470 0.005 0.000 0.854 66 S C -0.976 173.627 174.600 0.004 0.000 1.004 66 S CA 0.967 59.170 58.200 0.005 0.000 1.292 66 S CB 0.273 63.476 63.200 0.005 0.000 0.932 66 S HN -0.133 8.180 8.310 0.005 0.000 0.283 67 T N 1.232 115.789 114.554 0.005 0.000 3.847 67 T HA 0.034 4.386 4.350 0.004 0.000 0.323 67 T C 0.135 174.838 174.700 0.005 0.000 0.888 67 T CA 0.911 63.013 62.100 0.004 0.000 1.157 67 T CB -0.054 68.817 68.868 0.004 0.000 1.070 67 T HN -0.265 7.978 8.240 0.005 0.000 0.538 68 K N 1.565 121.968 120.400 0.005 0.000 2.202 68 K HA 0.107 4.430 4.320 0.005 0.000 0.201 68 K C 0.358 176.962 176.600 0.007 0.000 1.051 68 K CA 0.936 57.227 56.287 0.006 0.000 0.977 68 K CB 0.349 32.853 32.500 0.007 0.000 0.792 68 K HN -0.145 8.108 8.250 0.006 0.000 0.469 69 S N -4.294 111.411 115.700 0.008 0.000 2.857 69 S HA -0.281 4.194 4.470 0.009 0.000 0.268 69 S C -1.662 172.945 174.600 0.012 0.000 1.297 69 S CA 1.067 59.273 58.200 0.010 0.000 1.280 69 S CB -0.187 63.019 63.200 0.009 0.000 1.562 69 S HN 0.157 8.471 8.310 0.008 0.000 0.661 70 V N -0.038 119.884 119.914 0.013 0.000 2.686 70 V HA 0.128 4.259 4.120 0.019 0.000 0.306 70 V C -1.729 174.376 176.094 0.017 0.000 1.065 70 V CA -0.442 61.868 62.300 0.017 0.000 0.894 70 V CB 1.672 33.505 31.823 0.018 0.000 1.004 70 V HN -0.512 7.597 8.190 0.011 0.087 0.424 71 G N 5.046 113.857 108.800 0.020 0.000 3.226 71 G HA2 -0.169 3.805 3.960 0.023 0.000 0.685 71 G HA3 -0.169 3.801 3.960 0.017 0.000 0.685 71 G C -1.748 173.162 174.900 0.016 0.000 1.207 71 G CA -0.645 44.467 45.100 0.019 0.000 0.877 71 G HN 0.162 8.465 8.290 0.022 0.000 0.585 72 E N 1.959 122.169 120.200 0.016 0.000 2.433 72 E HA 0.272 4.629 4.350 0.011 0.000 0.278 72 E C -0.915 175.692 176.600 0.012 0.000 0.976 72 E CA -1.339 55.069 56.400 0.013 0.000 0.793 72 E CB 3.840 33.547 29.700 0.013 0.000 1.311 72 E HN 0.070 8.441 8.360 0.018 0.000 0.460 73 I N 2.616 123.192 120.570 0.009 0.000 2.330 73 I HA 0.199 4.374 4.170 0.009 0.000 0.286 73 I C -0.056 176.065 176.117 0.007 0.000 1.025 73 I CA -1.721 59.584 61.300 0.008 0.000 1.197 73 I CB -1.158 36.846 38.000 0.007 0.000 1.358 73 I HN 0.354 8.569 8.210 0.009 0.000 0.467 74 L N 7.992 129.219 121.223 0.006 0.000 2.444 74 L HA -0.179 4.165 4.340 0.005 0.000 0.251 74 L C 1.125 177.998 176.870 0.004 0.000 1.247 74 L CA 0.577 55.420 54.840 0.005 0.000 0.825 74 L CB 0.222 42.283 42.059 0.004 0.000 1.129 74 L HN -0.171 8.063 8.230 0.007 0.000 0.527 75 D N -1.333 119.069 120.400 0.003 0.000 2.904 75 D HA -0.272 4.369 4.640 0.002 0.000 0.231 75 D C -1.521 174.781 176.300 0.003 0.000 1.185 75 D CA 1.387 55.388 54.000 0.002 0.000 0.783 75 D CB -0.378 40.423 40.800 0.002 0.000 0.961 75 D HN 0.238 8.610 8.370 0.003 0.000 0.409 76 E N -0.409 119.792 120.200 0.003 0.000 2.830 76 E HA -0.006 4.345 4.350 0.003 0.000 0.333 76 E C -1.625 174.977 176.600 0.003 0.000 0.974 76 E CA -0.350 56.052 56.400 0.003 0.000 0.819 76 E CB 1.688 31.390 29.700 0.003 0.000 1.293 76 E HN -0.138 8.224 8.360 0.003 0.000 0.419 77 E N 4.122 124.323 120.200 0.003 0.000 2.341 77 E HA 0.057 4.408 4.350 0.003 0.000 0.256 77 E C -0.693 175.909 176.600 0.003 0.000 1.125 77 E CA 0.418 56.819 56.400 0.003 0.000 0.939 77 E CB -0.455 29.247 29.700 0.002 0.000 0.991 77 E HN 0.063 8.424 8.360 0.002 0.000 0.458 78 L N 2.992 124.217 121.223 0.004 0.000 2.257 78 L HA 0.371 4.713 4.340 0.004 0.000 0.257 78 L C -0.282 176.591 176.870 0.004 0.000 1.033 78 L CA -1.221 53.622 54.840 0.004 0.000 0.835 78 L CB 1.044 43.106 42.059 0.005 0.000 1.398 78 L HN -0.161 8.071 8.230 0.004 0.000 0.429 79 S N -0.239 115.463 115.700 0.004 0.000 2.633 79 S HA 0.089 4.561 4.470 0.004 0.000 0.257 79 S C 0.393 174.996 174.600 0.005 0.000 1.265 79 S CA 0.022 58.225 58.200 0.004 0.000 0.980 79 S CB 1.202 64.404 63.200 0.004 0.000 1.017 79 S HN 0.123 8.436 8.310 0.004 0.000 0.577 80 G N -0.363 108.440 108.800 0.005 0.000 3.048 80 G HA2 -0.102 3.861 3.960 0.005 0.000 0.151 80 G HA3 -0.102 3.861 3.960 0.005 0.000 0.151 80 G C 0.009 174.912 174.900 0.006 0.000 1.803 80 G CA 0.202 45.306 45.100 0.005 0.000 1.047 80 G HN 0.146 8.438 8.290 0.004 0.000 0.513 81 D N -1.670 118.734 120.400 0.006 0.000 4.365 81 D HA -0.281 4.363 4.640 0.007 0.000 0.211 81 D C 1.131 177.436 176.300 0.008 0.000 1.059 81 D CA 2.190 56.194 54.000 0.007 0.000 2.239 81 D CB -0.741 40.063 40.800 0.007 0.000 1.164 81 D HN -0.262 8.112 8.370 0.006 0.000 0.406 82 R N 0.410 120.916 120.500 0.009 0.000 2.265 82 R HA 0.157 4.504 4.340 0.011 0.000 0.194 82 R C -0.779 175.527 176.300 0.010 0.000 0.931 82 R CA -0.170 55.936 56.100 0.010 0.000 1.032 82 R CB 1.393 31.700 30.300 0.011 0.000 0.980 82 R HN 0.246 8.472 8.270 0.008 0.049 0.497 83 A N 0.000 122.825 122.820 0.008 0.000 2.254 83 A HA 0.000 4.324 4.320 0.006 0.000 0.244 83 A CA 0.000 52.041 52.037 0.007 0.000 0.836 83 A CB 0.000 19.005 19.000 0.008 0.000 0.831 83 A HN 0.000 8.026 8.150 0.008 0.128 0.486