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 1msg_1_A DATA FIRST_RESID 1 DATA SEQUENCE ASVATELRcQ cLQTLQGIHP KNIQSVNVKS PGPHcAQTEV IATLKNGRKA DATA SEQUENCE cLNPASPIVK KIIEKMLNSD KS 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 A HA 0.000 4.314 4.320 -0.009 0.000 0.000 1 A C 0.000 177.577 177.584 -0.011 0.000 0.000 1 A CA 0.000 52.031 52.037 -0.010 0.000 0.000 1 A CB 0.000 18.993 19.000 -0.012 0.000 0.000 2 S N 3.084 118.778 115.700 -0.011 0.000 2.646 2 S HA 0.194 4.658 4.470 -0.011 0.000 0.276 2 S C -0.121 174.470 174.600 -0.016 0.000 1.222 2 S CA -0.525 57.669 58.200 -0.011 0.000 1.014 2 S CB 1.049 64.244 63.200 -0.009 0.000 0.991 2 S HN -0.027 8.277 8.310 -0.010 0.000 0.533 3 V N 2.263 122.167 119.914 -0.016 0.000 2.326 3 V HA -0.008 4.095 4.120 -0.028 0.000 0.249 3 V C -0.635 175.447 176.094 -0.020 0.000 1.114 3 V CA 0.381 62.669 62.300 -0.022 0.000 1.028 3 V CB -0.894 30.918 31.823 -0.019 0.000 1.170 3 V HN 0.291 8.473 8.190 -0.013 0.000 0.494 4 A N 9.139 131.945 122.820 -0.023 0.000 2.282 4 A HA 0.508 4.822 4.320 -0.011 0.000 0.324 4 A C -0.339 177.233 177.584 -0.021 0.000 1.119 4 A CA -0.629 51.399 52.037 -0.016 0.000 0.880 4 A CB 1.275 20.268 19.000 -0.012 0.000 1.294 4 A HN 0.046 8.179 8.150 -0.028 0.000 0.493 5 T N -2.085 112.465 114.554 -0.007 0.000 3.389 5 T HA -0.001 4.344 4.350 -0.009 0.000 0.238 5 T C -1.682 173.028 174.700 0.016 0.000 1.178 5 T CA -0.628 61.474 62.100 0.004 0.000 1.117 5 T CB -1.597 67.282 68.868 0.019 0.000 1.177 5 T HN 0.115 8.354 8.240 -0.002 0.000 0.653 6 E N -0.520 119.677 120.200 -0.004 0.000 2.639 6 E HA 0.204 4.586 4.350 0.054 0.000 0.378 6 E C -1.911 174.683 176.600 -0.010 0.000 1.002 6 E CA 0.118 56.528 56.400 0.016 0.000 0.747 6 E CB 0.686 30.397 29.700 0.018 0.000 1.571 6 E HN -0.641 7.631 8.360 -0.029 0.070 0.382 7 L N 0.371 121.577 121.223 -0.028 0.000 2.541 7 L HA 0.298 4.612 4.340 -0.043 0.000 0.187 7 L C 0.956 177.838 176.870 0.020 0.000 1.098 7 L CA 0.139 54.947 54.840 -0.054 0.000 0.846 7 L CB -0.574 41.377 42.059 -0.180 0.000 1.151 7 L HN 0.156 8.385 8.230 -0.000 0.000 0.492 8 R N -1.566 118.997 120.500 0.105 0.000 2.112 8 R HA -0.261 4.153 4.340 0.122 0.000 0.242 8 R C 0.389 176.730 176.300 0.069 0.000 1.137 8 R CA 1.939 58.120 56.100 0.134 0.000 0.944 8 R CB -0.029 30.388 30.300 0.195 0.000 0.857 8 R HN 0.004 8.362 8.270 0.147 0.000 0.435 9 c N -3.602 115.034 118.600 0.061 0.000 2.775 9 c HA -0.106 4.484 4.570 0.032 0.000 0.391 9 c C -0.154 173.950 174.090 0.024 0.000 1.295 9 c CA 0.455 56.806 56.329 0.036 0.000 2.119 9 c CB 0.417 42.947 42.510 0.032 0.000 2.705 9 c HN -0.175 8.103 8.230 0.080 0.000 0.710 10 Q N -1.042 118.769 119.800 0.018 0.000 2.280 10 Q HA 0.100 4.448 4.340 0.012 0.000 0.228 10 Q C 0.433 176.439 176.000 0.010 0.000 0.857 10 Q CA -0.201 55.609 55.803 0.012 0.000 0.939 10 Q CB 1.213 29.957 28.738 0.011 0.000 1.114 10 Q HN 0.331 8.611 8.270 0.017 0.000 0.514 11 c N -0.515 118.091 118.600 0.010 0.000 2.155 11 c HA -0.238 4.337 4.570 0.008 0.000 0.392 11 c C 1.194 175.288 174.090 0.007 0.000 1.524 11 c CA 1.040 57.374 56.329 0.008 0.000 1.479 11 c CB -0.557 41.958 42.510 0.009 0.000 2.559 11 c HN 0.214 8.452 8.230 0.012 0.000 0.581 12 L N 4.352 125.579 121.223 0.006 0.000 1.982 12 L HA -0.131 4.212 4.340 0.005 0.000 0.206 12 L C 1.039 177.912 176.870 0.005 0.000 1.078 12 L CA 1.853 56.697 54.840 0.006 0.000 0.749 12 L CB 0.433 42.496 42.059 0.007 0.000 0.894 12 L HN 0.273 8.507 8.230 0.007 0.000 0.436 13 Q N -6.179 113.624 119.800 0.006 0.000 2.392 13 Q HA 0.144 4.486 4.340 0.004 0.000 0.246 13 Q C -1.764 174.240 176.000 0.006 0.000 0.705 13 Q CA -0.543 55.263 55.803 0.005 0.000 1.040 13 Q CB 1.895 30.636 28.738 0.004 0.000 1.404 13 Q HN -0.053 8.221 8.270 0.006 0.000 0.359 14 T N -5.745 108.813 114.554 0.007 0.000 1.417 14 T HA -0.500 4.044 4.350 0.007 -0.190 0.662 14 T C 0.100 174.805 174.700 0.008 0.000 0.963 14 T CA 1.120 63.224 62.100 0.007 0.000 3.514 14 T CB -0.990 67.882 68.868 0.006 0.000 1.992 14 T HN -0.242 8.002 8.240 0.007 0.000 0.362 15 L N 5.027 126.255 121.223 0.009 0.000 2.472 15 L HA -0.029 4.317 4.340 0.010 0.000 0.260 15 L C 0.269 177.146 176.870 0.011 0.000 1.209 15 L CA 0.323 55.170 54.840 0.011 0.000 0.817 15 L CB 0.948 43.017 42.059 0.015 0.000 1.106 15 L HN 0.808 8.941 8.230 0.009 0.102 0.479 16 Q N 0.542 120.349 119.800 0.012 0.000 3.091 16 Q HA -0.007 4.339 4.340 0.010 0.000 0.301 16 Q C -0.377 175.632 176.000 0.015 0.000 1.337 16 Q CA -0.631 55.179 55.803 0.011 0.000 1.083 16 Q CB -0.533 28.211 28.738 0.010 0.000 1.477 16 Q HN 0.357 8.634 8.270 0.013 0.000 0.537 17 G N 2.950 111.759 108.800 0.015 0.000 2.540 17 G HA2 -0.281 3.687 3.960 0.013 0.000 0.260 17 G HA3 -0.281 3.689 3.960 0.016 0.000 0.260 17 G C -0.551 174.367 174.900 0.030 0.000 0.993 17 G CA 0.338 45.448 45.100 0.017 0.000 1.327 17 G HN -0.312 7.935 8.290 0.012 0.051 0.485 18 I N 0.922 121.513 120.570 0.035 0.000 3.468 18 I HA -0.064 4.146 4.170 0.066 0.000 0.276 18 I C -1.641 174.535 176.117 0.098 0.000 1.182 18 I CA -2.410 58.929 61.300 0.066 0.000 0.881 18 I CB 1.071 39.110 38.000 0.065 0.000 1.609 18 I HN -0.592 7.633 8.210 0.026 0.000 0.780 19 H N 0.960 120.030 119.070 0.001 0.000 2.467 19 H HA 0.356 4.913 4.556 0.001 0.000 0.331 19 H C -1.132 174.196 175.328 0.001 0.000 1.120 19 H CA -1.942 54.106 56.048 0.001 0.000 1.270 19 H CB 0.383 30.145 29.762 0.001 0.000 1.466 19 H HN 0.066 8.497 8.280 0.250 0.000 0.504 20 P HA -0.024 4.230 4.420 -0.277 0.000 0.302 20 P C 0.401 177.265 177.300 -0.727 0.000 1.393 20 P CA 0.024 62.841 63.100 -0.472 0.000 0.818 20 P CB 0.971 32.519 31.700 -0.255 0.000 1.974 21 K N -3.349 116.805 120.400 -0.409 0.000 6.796 21 K HA -0.398 3.857 4.320 -0.109 0.000 0.469 21 K C 0.405 176.949 176.600 -0.093 0.000 0.368 21 K CA 2.493 58.660 56.287 -0.199 0.000 1.945 21 K CB -1.363 31.080 32.500 -0.095 0.000 0.693 21 K HN 0.498 8.579 8.250 -0.281 0.000 0.773 22 N N -3.251 115.392 118.700 -0.095 0.000 2.420 22 N HA -0.018 4.714 4.740 -0.013 0.000 0.185 22 N C -0.188 175.294 175.510 -0.047 0.000 1.033 22 N CA 0.832 53.864 53.050 -0.030 0.000 0.879 22 N CB 1.283 39.776 38.487 0.011 0.000 1.071 22 N HN 0.087 8.247 8.380 -0.177 0.114 0.437 23 I N 0.815 121.343 120.570 -0.069 0.000 3.022 23 I HA -0.395 3.891 4.170 -0.034 -0.136 0.290 23 I C -0.388 175.697 176.117 -0.053 0.000 1.212 23 I CA 1.737 63.003 61.300 -0.056 0.000 1.377 23 I CB -1.187 36.769 38.000 -0.073 0.000 1.417 23 I HN -0.371 7.782 8.210 -0.095 0.000 0.540 24 Q N 6.775 126.555 119.800 -0.033 0.000 2.378 24 Q HA -0.031 4.289 4.340 -0.033 0.000 0.229 24 Q C 0.023 176.010 176.000 -0.022 0.000 0.882 24 Q CA 0.222 56.008 55.803 -0.028 0.000 0.936 24 Q CB 2.317 31.043 28.738 -0.019 0.000 1.092 24 Q HN 0.198 8.453 8.270 -0.025 0.000 0.535 25 S N -6.329 109.359 115.700 -0.019 0.000 2.727 25 S HA 0.177 4.638 4.470 -0.015 0.000 0.278 25 S C -2.555 172.038 174.600 -0.012 0.000 1.186 25 S CA -0.722 57.470 58.200 -0.014 0.000 0.836 25 S CB 2.679 65.873 63.200 -0.010 0.000 1.186 25 S HN -0.498 7.801 8.310 -0.019 0.000 0.499 26 V N -0.561 119.347 119.914 -0.009 0.000 3.204 26 V HA 0.485 4.797 4.120 -0.006 -0.196 0.298 26 V C -2.147 173.944 176.094 -0.004 0.000 1.328 26 V CA -1.658 60.638 62.300 -0.007 0.000 1.035 26 V CB 4.026 35.845 31.823 -0.007 0.000 1.095 26 V HN 0.114 8.299 8.190 -0.009 0.000 0.442 27 N N 5.096 123.794 118.700 -0.002 0.000 2.238 27 N HA 0.340 5.079 4.740 -0.002 0.000 0.302 27 N C -2.356 173.154 175.510 -0.000 0.000 1.072 27 N CA -1.106 51.944 53.050 -0.001 0.000 0.792 27 N CB 2.842 41.329 38.487 0.000 0.000 1.425 27 N HN 0.691 8.931 8.380 -0.002 0.139 0.478 28 V N 1.678 121.592 119.914 -0.000 0.000 2.525 28 V HA 0.413 4.691 4.120 0.002 -0.157 0.299 28 V C -1.466 174.629 176.094 0.001 0.000 1.034 28 V CA -2.520 59.780 62.300 0.001 0.000 0.863 28 V CB 1.792 33.614 31.823 -0.000 0.000 0.999 28 V HN 0.158 8.348 8.190 -0.001 0.000 0.423 29 K N 7.519 127.920 120.400 0.002 0.000 2.385 29 K HA 0.390 4.710 4.320 0.000 0.000 0.248 29 K C -1.893 174.708 176.600 0.002 0.000 0.955 29 K CA -2.001 54.287 56.287 0.001 0.000 0.816 29 K CB 3.609 36.110 32.500 0.002 0.000 1.250 29 K HN -0.244 7.883 8.250 0.003 0.125 0.434 30 S N 1.481 117.181 115.700 0.000 0.000 2.645 30 S HA 0.207 4.678 4.470 0.002 0.000 0.266 30 S C -0.779 173.821 174.600 0.001 0.000 1.258 30 S CA -2.890 55.310 58.200 0.000 0.000 0.990 30 S CB 0.454 63.653 63.200 -0.002 0.000 0.967 30 S HN 0.162 8.471 8.310 -0.001 0.000 0.556 31 P HA 0.190 4.774 4.420 0.007 -0.160 0.286 31 P C -1.027 176.269 177.300 -0.007 0.000 1.293 31 P CA -0.339 62.763 63.100 0.002 0.000 0.770 31 P CB 0.827 32.530 31.700 0.006 0.000 1.206 32 G N -1.109 107.684 108.800 -0.012 0.000 3.594 32 G HA2 0.028 3.974 3.960 -0.024 0.000 0.107 32 G HA3 0.028 3.968 3.960 -0.034 0.000 0.107 32 G C -2.268 172.600 174.900 -0.052 0.000 1.307 32 G CA 0.316 45.399 45.100 -0.029 0.000 1.089 32 G HN 0.182 8.468 8.290 -0.005 0.000 0.364 33 P HA 0.283 4.586 4.420 -0.194 0.000 0.323 33 P C 0.877 178.099 177.300 -0.130 0.000 1.319 33 P CA -0.909 62.067 63.100 -0.207 0.000 0.741 33 P CB 0.216 31.699 31.700 -0.361 0.000 1.545 34 H N -3.365 115.705 119.070 0.000 0.000 2.489 34 H HA -0.258 4.298 4.556 0.000 0.000 0.293 34 H C 0.431 175.759 175.328 0.000 0.000 1.066 34 H CA 2.016 58.064 56.048 0.000 0.000 1.305 34 H CB -0.708 29.054 29.762 0.000 0.000 1.386 34 H HN 0.020 7.716 8.280 -0.973 0.000 0.551 35 c N -0.069 118.729 118.600 0.330 0.000 2.425 35 c HA -0.184 4.529 4.570 0.141 -0.059 0.277 35 c C 0.194 174.335 174.090 0.085 0.000 1.280 35 c CA 0.145 56.578 56.329 0.172 0.000 1.744 35 c CB -1.057 41.540 42.510 0.145 0.000 1.989 35 c HN -0.164 8.232 8.230 0.335 0.035 0.491 36 A N -1.163 121.693 122.820 0.060 0.000 2.580 36 A HA -0.399 4.020 4.320 0.016 -0.090 0.302 36 A C -1.432 176.168 177.584 0.026 0.000 1.494 36 A CA 1.102 53.157 52.037 0.031 0.000 0.822 36 A CB -1.455 17.565 19.000 0.033 0.000 1.016 36 A HN -0.146 7.916 8.150 0.055 0.121 0.429 37 Q N -3.004 116.812 119.800 0.026 0.000 2.495 37 Q HA 0.280 4.629 4.340 0.016 0.000 0.287 37 Q C -0.849 175.160 176.000 0.015 0.000 1.078 37 Q CA -2.138 53.676 55.803 0.019 0.000 0.793 37 Q CB 2.988 31.739 28.738 0.022 0.000 1.459 37 Q HN -0.193 8.077 8.270 0.030 0.017 0.422 38 T N 1.448 116.008 114.554 0.011 0.000 2.895 38 T HA -0.001 4.434 4.350 0.007 -0.082 0.386 38 T C 0.243 174.948 174.700 0.010 0.000 1.112 38 T CA 0.798 62.903 62.100 0.008 0.000 1.070 38 T CB 0.612 69.484 68.868 0.006 0.000 1.319 38 T HN 0.158 8.404 8.240 0.011 0.000 0.519 39 E N -0.186 120.019 120.200 0.007 0.000 2.321 39 E HA 0.246 4.602 4.350 0.009 0.000 0.281 39 E C -1.724 174.880 176.600 0.005 0.000 0.910 39 E CA -0.796 55.609 56.400 0.008 0.000 0.770 39 E CB 3.599 33.303 29.700 0.007 0.000 1.225 39 E HN -0.105 8.258 8.360 0.006 0.000 0.417 40 V N 1.031 120.948 119.914 0.005 0.000 2.811 40 V HA 0.460 4.752 4.120 0.002 -0.171 0.266 40 V C -2.175 173.921 176.094 0.003 0.000 0.872 40 V CA -1.057 61.245 62.300 0.003 0.000 0.992 40 V CB -0.088 31.737 31.823 0.004 0.000 1.016 40 V HN 0.164 8.357 8.190 0.006 0.000 0.496 41 I N 4.722 125.293 120.570 0.003 0.000 2.304 41 I HA 0.660 5.026 4.170 0.003 -0.194 0.291 41 I C -1.131 174.986 176.117 -0.000 0.000 1.018 41 I CA -1.640 59.661 61.300 0.003 0.000 1.260 41 I CB 1.875 39.877 38.000 0.004 0.000 1.390 41 I HN 0.569 8.781 8.210 0.003 0.000 0.475 42 A N 10.270 133.089 122.820 -0.001 0.000 2.310 42 A HA 0.441 4.876 4.320 -0.007 -0.119 0.300 42 A C -0.480 177.101 177.584 -0.005 0.000 1.269 42 A CA -1.219 50.815 52.037 -0.005 0.000 0.909 42 A CB 1.195 20.191 19.000 -0.007 0.000 1.144 42 A HN 1.154 9.191 8.150 0.001 0.114 0.540 43 T N 8.566 123.116 114.554 -0.006 0.000 2.834 43 T HA -0.035 4.520 4.350 -0.002 -0.207 0.298 43 T C -0.344 174.351 174.700 -0.007 0.000 0.966 43 T CA 0.760 62.857 62.100 -0.005 0.000 1.141 43 T CB -0.145 68.721 68.868 -0.004 0.000 0.905 43 T HN 0.286 8.416 8.240 -0.007 0.106 0.535 44 L N 5.762 126.983 121.223 -0.004 0.000 2.464 44 L HA -0.001 4.333 4.340 -0.009 0.000 0.264 44 L C 1.387 178.254 176.870 -0.005 0.000 1.199 44 L CA 0.104 54.941 54.840 -0.004 0.000 0.818 44 L CB 0.953 43.014 42.059 0.003 0.000 1.102 44 L HN 0.710 8.772 8.230 -0.001 0.167 0.473 45 K N 3.161 123.557 120.400 -0.007 0.000 2.063 45 K HA -0.288 4.219 4.320 -0.009 -0.192 0.208 45 K C 1.086 177.686 176.600 -0.000 0.000 1.048 45 K CA 2.900 59.184 56.287 -0.005 0.000 0.928 45 K CB -0.401 32.096 32.500 -0.005 0.000 0.713 45 K HN 0.431 8.565 8.250 -0.008 0.111 0.442 46 N N -5.046 113.656 118.700 0.003 0.000 2.571 46 N HA -0.123 4.619 4.740 0.004 0.000 0.189 46 N C -0.615 174.897 175.510 0.003 0.000 1.154 46 N CA 0.196 53.248 53.050 0.005 0.000 0.907 46 N CB -0.290 38.202 38.487 0.007 0.000 0.977 46 N HN -0.267 8.107 8.380 0.005 0.009 0.449 47 G N -2.145 106.656 108.800 0.001 0.000 2.203 47 G HA2 -0.430 3.552 3.960 -0.000 0.000 0.231 47 G HA3 -0.430 3.530 3.960 0.001 0.000 0.231 47 G C -1.179 173.722 174.900 0.002 0.000 1.058 47 G CA -0.087 45.013 45.100 0.001 0.000 0.781 47 G HN 0.221 8.282 8.290 0.000 0.230 0.496 48 R N -1.433 119.068 120.500 0.003 0.000 2.893 48 R HA 0.322 4.664 4.340 0.004 0.000 0.223 48 R C -1.513 174.789 176.300 0.003 0.000 1.433 48 R CA -1.356 54.746 56.100 0.004 0.000 1.063 48 R CB 2.505 32.809 30.300 0.006 0.000 1.758 48 R HN -0.608 7.560 8.270 0.002 0.104 0.524 49 K N -3.558 116.845 120.400 0.004 0.000 2.551 49 K HA 0.690 5.235 4.320 0.002 -0.224 0.269 49 K C -1.575 175.028 176.600 0.005 0.000 0.949 49 K CA -1.207 55.082 56.287 0.004 0.000 0.849 49 K CB 3.044 35.547 32.500 0.004 0.000 1.411 49 K HN 0.147 8.400 8.250 0.005 0.000 0.432 50 A N -1.212 121.611 122.820 0.005 0.000 2.556 50 A HA 0.357 4.682 4.320 0.007 0.000 0.294 50 A C -2.867 174.720 177.584 0.006 0.000 1.091 50 A CA -1.704 50.337 52.037 0.007 0.000 0.704 50 A CB 3.475 22.480 19.000 0.009 0.000 1.300 50 A HN 0.151 8.272 8.150 0.003 0.030 0.406 51 c N 0.795 119.399 118.600 0.007 0.000 2.493 51 c HA 1.172 6.049 4.570 0.005 -0.304 0.326 51 c C -0.864 173.230 174.090 0.007 0.000 1.200 51 c CA -1.845 54.487 56.329 0.006 0.000 1.739 51 c CB 2.281 44.795 42.510 0.007 0.000 2.300 51 c HN 0.372 8.607 8.230 0.008 0.000 0.500 52 L N -1.047 120.179 121.223 0.006 0.000 2.303 52 L HA 0.668 5.133 4.340 0.007 -0.121 0.256 52 L C -1.452 175.421 176.870 0.006 0.000 1.034 52 L CA -2.750 52.094 54.840 0.006 0.000 0.832 52 L CB 1.766 43.828 42.059 0.006 0.000 1.403 52 L HN -0.036 8.197 8.230 0.005 0.000 0.419 53 N N 0.601 119.305 118.700 0.006 0.000 2.521 53 N HA 0.371 5.114 4.740 0.005 0.000 0.236 53 N C -0.348 175.164 175.510 0.005 0.000 1.067 53 N CA -1.645 51.408 53.050 0.005 0.000 0.939 53 N CB 0.692 39.182 38.487 0.005 0.000 1.201 53 N HN -0.235 8.149 8.380 0.007 0.000 0.511 54 P HA -0.136 4.286 4.420 0.003 0.000 0.220 54 P C -0.223 177.079 177.300 0.003 0.000 1.148 54 P CA 1.639 64.740 63.100 0.003 0.000 0.803 54 P CB 0.227 31.929 31.700 0.003 0.000 0.782 55 A N -3.521 119.301 122.820 0.004 0.000 1.972 55 A HA -0.107 4.215 4.320 0.003 0.000 0.219 55 A C 0.670 178.256 177.584 0.004 0.000 1.169 55 A CA 0.718 52.757 52.037 0.003 0.000 0.635 55 A CB -0.754 18.248 19.000 0.004 0.000 0.810 55 A HN -0.087 8.038 8.150 0.004 0.027 0.446 56 S N -1.136 114.566 115.700 0.004 0.000 2.568 56 S HA 0.122 4.595 4.470 0.004 0.000 0.282 56 S C -0.200 174.402 174.600 0.004 0.000 1.338 56 S CA -1.485 56.717 58.200 0.004 0.000 1.045 56 S CB 0.530 63.733 63.200 0.005 0.000 0.873 56 S HN -0.517 7.640 8.310 0.004 0.156 0.516 57 P HA 0.020 4.442 4.420 0.003 0.000 0.213 57 P C 1.096 178.399 177.300 0.004 0.000 1.169 57 P CA 2.175 65.278 63.100 0.004 0.000 0.885 57 P CB 0.294 31.997 31.700 0.004 0.000 0.779 58 I N -1.278 119.296 120.570 0.006 0.000 2.194 58 I HA -0.430 3.744 4.170 0.007 0.000 0.246 58 I C 1.922 178.043 176.117 0.007 0.000 1.093 58 I CA 3.040 64.344 61.300 0.007 0.000 1.355 58 I CB -0.338 37.667 38.000 0.009 0.000 1.046 58 I HN 0.037 8.250 8.210 0.006 0.000 0.413 59 V N -0.805 119.113 119.914 0.006 0.000 2.358 59 V HA -0.506 3.617 4.120 0.006 0.000 0.246 59 V C 1.584 177.680 176.094 0.003 0.000 1.047 59 V CA 3.824 66.127 62.300 0.005 0.000 1.035 59 V CB -0.596 31.230 31.823 0.005 0.000 0.658 59 V HN -0.190 8.001 8.190 0.006 0.003 0.452 60 K N -1.637 118.765 120.400 0.003 0.000 2.281 60 K HA -0.380 3.941 4.320 0.001 0.000 0.203 60 K C 1.927 178.528 176.600 0.001 0.000 1.046 60 K CA 3.150 59.438 56.287 0.002 0.000 0.938 60 K CB -0.401 32.100 32.500 0.002 0.000 0.737 60 K HN -0.280 7.784 8.250 0.004 0.188 0.458 61 K N -0.329 120.072 120.400 0.002 0.000 2.007 61 K HA -0.225 4.095 4.320 0.000 0.000 0.206 61 K C 1.963 178.562 176.600 -0.001 0.000 1.047 61 K CA 3.236 59.524 56.287 0.001 0.000 0.937 61 K CB -0.220 32.282 32.500 0.003 0.000 0.718 61 K HN -0.671 7.386 8.250 0.003 0.195 0.438 62 I N -0.037 120.532 120.570 -0.001 0.000 2.229 62 I HA -0.442 3.723 4.170 -0.007 0.000 0.250 62 I C 2.092 178.205 176.117 -0.007 0.000 1.096 62 I CA 3.695 64.992 61.300 -0.005 0.000 1.358 62 I CB -0.324 37.675 38.000 -0.002 0.000 1.047 62 I HN -0.449 7.685 8.210 0.002 0.077 0.422 63 I N -1.132 119.435 120.570 -0.004 0.000 2.193 63 I HA -0.571 3.596 4.170 -0.006 0.000 0.240 63 I C 1.877 177.990 176.117 -0.006 0.000 1.084 63 I CA 4.462 65.760 61.300 -0.005 0.000 1.365 63 I CB -0.269 37.729 38.000 -0.003 0.000 1.064 63 I HN -0.527 7.575 8.210 -0.002 0.107 0.410 64 E N -0.609 119.588 120.200 -0.004 0.000 2.077 64 E HA -0.443 3.904 4.350 -0.004 0.000 0.193 64 E C 2.345 178.941 176.600 -0.006 0.000 0.989 64 E CA 3.356 59.754 56.400 -0.004 0.000 0.800 64 E CB -0.206 29.492 29.700 -0.002 0.000 0.746 64 E HN -0.636 7.722 8.360 -0.003 0.000 0.452 65 K N -0.741 119.654 120.400 -0.007 0.000 2.025 65 K HA -0.280 4.035 4.320 -0.008 0.000 0.207 65 K C 2.324 178.915 176.600 -0.014 0.000 1.049 65 K CA 3.025 59.306 56.287 -0.010 0.000 0.933 65 K CB -0.011 32.483 32.500 -0.010 0.000 0.714 65 K HN 0.367 8.486 8.250 -0.006 0.128 0.438 66 M N -3.134 116.456 119.600 -0.016 0.000 2.149 66 M HA -0.290 4.175 4.480 -0.025 0.000 0.261 66 M C 1.769 178.060 176.300 -0.014 0.000 1.064 66 M CA 2.290 57.578 55.300 -0.019 0.000 1.102 66 M CB -0.224 32.365 32.600 -0.018 0.000 1.369 66 M HN -0.554 7.621 8.290 -0.014 0.106 0.408 67 L N -4.263 116.954 121.223 -0.011 0.000 2.141 67 L HA -0.286 4.049 4.340 -0.008 0.000 0.209 67 L C 0.961 177.826 176.870 -0.008 0.000 1.094 67 L CA 1.711 56.546 54.840 -0.008 0.000 0.763 67 L CB 0.115 42.171 42.059 -0.006 0.000 0.908 67 L HN -0.095 8.020 8.230 -0.010 0.109 0.437 68 N N -2.207 116.487 118.700 -0.009 0.000 2.141 68 N HA -0.157 4.579 4.740 -0.006 0.000 0.187 68 N C 0.239 175.744 175.510 -0.009 0.000 1.068 68 N CA 1.456 54.501 53.050 -0.008 0.000 0.906 68 N CB 1.153 39.636 38.487 -0.007 0.000 1.069 68 N HN -0.340 7.901 8.380 -0.009 0.133 0.461 69 S N -0.971 114.723 115.700 -0.011 0.000 3.578 69 S HA -0.223 4.239 4.470 -0.014 0.000 0.449 69 S C -1.347 173.248 174.600 -0.009 0.000 0.853 69 S CA -0.052 58.140 58.200 -0.012 0.000 1.348 69 S CB -0.635 62.556 63.200 -0.015 0.000 0.907 69 S HN 0.184 8.487 8.310 -0.011 0.000 0.627 70 D N 1.145 121.541 120.400 -0.007 0.000 2.539 70 D HA 0.153 4.790 4.640 -0.005 0.000 0.276 70 D C 0.902 177.200 176.300 -0.004 0.000 1.206 70 D CA -0.430 53.567 54.000 -0.005 0.000 1.081 70 D CB 0.570 41.368 40.800 -0.004 0.000 1.142 70 D HN -0.295 8.070 8.370 -0.007 0.000 0.595 71 K N 0.243 120.641 120.400 -0.003 0.000 2.097 71 K HA -0.196 4.123 4.320 -0.003 0.000 0.205 71 K C 0.391 176.990 176.600 -0.002 0.000 1.050 71 K CA 1.148 57.434 56.287 -0.003 0.000 0.938 71 K CB -0.234 32.265 32.500 -0.002 0.000 0.718 71 K HN 0.032 8.280 8.250 -0.003 0.000 0.442 72 S N 0.000 115.699 115.700 -0.001 0.000 2.498 72 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 72 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 72 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 72 S HN 0.000 8.309 8.310 -0.002 0.000 0.517