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 1hp8_1_A DATA FIRST_RESID 1 DATA SEQUENCE MPQKDPcQKQ ACEIQKcLQA NSYMESKcQA VIQELRKccA QYPKGRSVVc DATA SEQUENCE SGFEKEEEEN LTRKSASK 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 4.470 4.480 -0.017 0.000 0.227 1 M C 0.000 176.283 176.300 -0.028 0.000 1.140 1 M CA 0.000 55.288 55.300 -0.020 0.000 0.988 1 M CB 0.000 32.590 32.600 -0.017 0.000 1.302 2 P HA 0.247 4.639 4.420 -0.047 0.000 0.226 2 P C -0.517 176.760 177.300 -0.037 0.000 1.783 2 P CA -0.428 62.649 63.100 -0.038 0.000 0.980 2 P CB -0.987 30.694 31.700 -0.033 0.000 1.967 3 Q N 1.312 121.088 119.800 -0.039 0.000 2.045 3 Q HA -0.269 4.053 4.340 -0.029 0.000 0.206 3 Q C 0.076 176.050 176.000 -0.042 0.000 0.991 3 Q CA 1.786 57.567 55.803 -0.036 0.000 0.851 3 Q CB 0.263 28.980 28.738 -0.036 0.000 0.911 3 Q HN 0.344 8.512 8.270 -0.041 0.078 0.418 4 K N -2.955 117.409 120.400 -0.059 0.000 2.527 4 K HA 0.209 4.496 4.320 -0.055 0.000 0.260 4 K C -2.281 174.260 176.600 -0.098 0.000 0.937 4 K CA -0.445 55.800 56.287 -0.069 0.000 0.826 4 K CB 2.721 35.181 32.500 -0.068 0.000 1.359 4 K HN -0.387 7.822 8.250 -0.069 0.000 0.434 5 D N 3.690 124.032 120.400 -0.097 0.000 2.330 5 D HA 0.611 5.155 4.640 -0.160 0.000 0.249 5 D C -0.818 175.416 176.300 -0.110 0.000 1.306 5 D CA -2.830 51.100 54.000 -0.117 0.000 0.956 5 D CB 1.455 42.205 40.800 -0.082 0.000 1.261 5 D HN 0.411 8.735 8.370 -0.076 0.000 0.544 6 P HA -0.132 4.264 4.420 -0.040 0.000 0.219 6 P C -0.486 176.799 177.300 -0.025 0.000 1.146 6 P CA 1.369 64.428 63.100 -0.069 0.000 0.808 6 P CB 0.426 32.093 31.700 -0.055 0.000 0.779 7 c N -4.780 113.788 118.600 -0.054 0.000 2.912 7 c HA 0.237 nan 4.570 nan 0.000 0.274 7 c C 1.167 175.204 174.090 -0.088 0.000 1.248 7 c CA 0.394 56.686 56.329 -0.062 0.000 1.694 7 c CB -0.583 41.890 42.510 -0.062 0.000 2.024 7 c HN -0.377 7.920 8.230 -0.093 -0.122 0.605 8 Q N 2.438 122.195 119.800 -0.071 0.000 2.152 8 Q HA -0.472 3.830 4.340 -0.063 0.000 0.206 8 Q C 1.507 177.476 176.000 -0.052 0.000 0.985 8 Q CA 3.681 59.448 55.803 -0.060 0.000 0.863 8 Q CB -0.633 28.076 28.738 -0.049 0.000 0.904 8 Q HN -0.190 8.045 8.270 -0.070 -0.007 0.422 9 K N -1.265 119.108 120.400 -0.045 0.000 2.026 9 K HA -0.363 3.939 4.320 -0.028 0.000 0.208 9 K C 2.112 178.686 176.600 -0.043 0.000 1.048 9 K CA 3.568 59.834 56.287 -0.035 0.000 0.929 9 K CB -0.452 32.033 32.500 -0.025 0.000 0.713 9 K HN -0.158 8.046 8.250 -0.045 0.019 0.439 10 Q N -1.607 118.155 119.800 -0.063 0.000 2.079 10 Q HA -0.280 4.027 4.340 -0.054 0.000 0.200 10 Q C 2.537 178.477 176.000 -0.099 0.000 0.974 10 Q CA 2.123 57.877 55.803 -0.081 0.000 0.840 10 Q CB -1.128 27.544 28.738 -0.110 0.000 0.898 10 Q HN -0.047 8.102 8.270 -0.065 0.083 0.430 11 A N -0.239 122.506 122.820 -0.125 0.000 1.948 11 A HA -0.316 3.938 4.320 -0.111 0.000 0.220 11 A C 2.263 179.821 177.584 -0.045 0.000 1.177 11 A CA 3.127 55.106 52.037 -0.097 0.000 0.636 11 A CB -0.905 18.041 19.000 -0.089 0.000 0.815 11 A HN 0.391 8.456 8.150 -0.142 0.000 0.449 12 C N -0.475 118.802 119.300 -0.037 0.000 2.432 12 C HA -0.305 4.146 4.460 -0.015 0.000 0.277 12 C C 2.232 177.217 174.990 -0.009 0.000 1.249 12 C CA 2.984 61.990 59.018 -0.019 0.000 1.725 12 C CB -1.958 25.771 27.740 -0.017 0.000 2.028 12 C HN -0.086 7.999 8.230 -0.047 0.117 0.477 13 E N 0.135 120.327 120.200 -0.013 0.000 2.204 13 E HA -0.402 3.952 4.350 0.007 0.000 0.195 13 E C 2.288 178.894 176.600 0.010 0.000 0.990 13 E CA 3.139 59.538 56.400 -0.002 0.000 0.821 13 E CB -0.313 29.381 29.700 -0.009 0.000 0.750 13 E HN -0.217 8.041 8.360 -0.026 0.086 0.477 14 I N 0.020 120.593 120.570 0.004 0.000 2.127 14 I HA -0.501 3.692 4.170 0.038 0.000 0.241 14 I C 1.780 177.921 176.117 0.040 0.000 1.075 14 I CA 4.678 65.995 61.300 0.028 0.000 1.334 14 I CB -0.273 37.746 38.000 0.033 0.000 1.040 14 I HN 0.182 8.381 8.210 -0.017 0.000 0.405 15 Q N -1.281 118.534 119.800 0.026 0.000 2.050 15 Q HA -0.397 3.958 4.340 0.025 0.000 0.202 15 Q C 2.634 178.671 176.000 0.063 0.000 0.980 15 Q CA 3.250 59.069 55.803 0.027 0.000 0.840 15 Q CB -0.442 28.294 28.738 -0.002 0.000 0.898 15 Q HN -0.428 7.775 8.270 0.011 0.074 0.424 16 K N -1.359 119.071 120.400 0.049 0.000 2.057 16 K HA -0.230 4.135 4.320 0.075 0.000 0.207 16 K C 2.104 178.745 176.600 0.068 0.000 1.049 16 K CA 1.930 58.252 56.287 0.058 0.000 0.931 16 K CB -1.082 31.438 32.500 0.033 0.000 0.714 16 K HN 0.272 8.427 8.250 0.030 0.113 0.440 17 c N 0.631 119.265 118.600 0.056 0.000 2.401 17 c HA -0.232 nan 4.570 nan 0.000 0.276 17 c C 2.142 176.281 174.090 0.081 0.000 1.233 17 c CA 3.449 59.811 56.329 0.054 0.000 1.753 17 c CB -1.735 40.803 42.510 0.046 0.000 2.029 17 c HN 0.308 8.443 8.230 0.046 0.123 0.478 18 L N -0.139 121.160 121.223 0.127 0.000 2.012 18 L HA -0.398 4.045 4.340 0.173 0.000 0.210 18 L C 2.659 179.697 176.870 0.280 0.000 1.073 18 L CA 3.840 58.816 54.840 0.227 0.000 0.748 18 L CB -0.012 42.197 42.059 0.250 0.000 0.891 18 L HN -0.053 8.159 8.230 0.107 0.083 0.431 19 Q N -1.798 118.175 119.800 0.288 0.000 2.084 19 Q HA -0.337 4.021 4.340 0.031 0.000 0.202 19 Q C 2.859 178.846 176.000 -0.022 0.000 0.978 19 Q CA 2.661 58.564 55.803 0.167 0.000 0.844 19 Q CB -0.934 27.935 28.738 0.219 0.000 0.898 19 Q HN -0.236 8.094 8.270 0.243 0.086 0.426 20 A N -1.466 121.363 122.820 0.016 0.000 2.178 20 A HA -0.171 4.135 4.320 -0.022 0.000 0.218 20 A C 0.111 177.676 177.584 -0.031 0.000 1.157 20 A CA 1.870 53.901 52.037 -0.010 0.000 0.689 20 A CB -0.402 18.604 19.000 0.009 0.000 0.787 20 A HN 0.292 8.474 8.150 0.054 0.000 0.465 21 N N -4.364 114.313 118.700 -0.038 0.000 2.194 21 N HA 0.243 4.958 4.740 -0.041 0.000 0.231 21 N C -1.088 174.360 175.510 -0.104 0.000 1.247 21 N CA -0.279 52.746 53.050 -0.040 0.000 0.884 21 N CB 1.265 39.757 38.487 0.008 0.000 1.146 21 N HN -0.485 7.688 8.380 -0.013 0.199 0.516 22 S N -0.142 115.399 115.700 -0.265 0.000 3.614 22 S HA -0.346 3.533 4.470 -0.985 0.000 0.360 22 S C -0.685 173.692 174.600 -0.371 0.000 1.023 22 S CA 1.231 59.118 58.200 -0.523 0.000 1.114 22 S CB -1.827 61.191 63.200 -0.303 0.000 0.907 22 S HN -0.213 7.817 8.310 -0.272 0.117 0.470 23 Y N -9.528 110.777 120.300 0.008 0.000 4.841 23 Y HA -0.555 4.001 4.550 0.011 0.000 0.242 23 Y C 0.017 175.924 175.900 0.011 0.000 1.002 23 Y CA 1.359 59.465 58.100 0.010 0.000 2.011 23 Y CB -3.188 35.277 38.460 0.009 0.000 1.554 23 Y HN 0.452 8.540 8.280 -0.107 0.129 0.618 24 M N 0.016 119.680 119.600 0.108 0.000 3.268 24 M HA -0.155 4.367 4.480 0.070 0.000 0.249 24 M C 0.592 176.935 176.300 0.071 0.000 1.527 24 M CA 0.501 55.842 55.300 0.067 0.000 1.645 24 M CB -2.514 30.103 32.600 0.028 0.000 1.193 24 M HN -0.461 7.673 8.290 0.053 0.188 0.534 25 E N 4.818 125.067 120.200 0.081 0.000 2.333 25 E HA -0.463 3.932 4.350 0.076 0.000 0.200 25 E C 0.999 177.630 176.600 0.052 0.000 1.010 25 E CA 3.198 59.639 56.400 0.069 0.000 0.841 25 E CB -0.085 29.653 29.700 0.064 0.000 0.757 25 E HN -0.130 8.240 8.360 0.095 0.047 0.508 26 S N -1.333 114.393 115.700 0.042 0.000 2.387 26 S HA -0.276 4.212 4.470 0.029 0.000 0.230 26 S C 1.367 175.985 174.600 0.031 0.000 1.035 26 S CA 2.582 60.801 58.200 0.032 0.000 1.014 26 S CB -0.385 62.831 63.200 0.026 0.000 0.836 26 S HN 0.177 8.476 8.310 0.044 0.037 0.466 27 K N -1.423 118.997 120.400 0.032 0.000 2.076 27 K HA 0.056 4.391 4.320 0.024 0.000 0.204 27 K C 1.839 178.460 176.600 0.036 0.000 1.051 27 K CA 2.150 58.454 56.287 0.029 0.000 0.949 27 K CB 0.388 32.901 32.500 0.023 0.000 0.726 27 K HN -0.244 7.899 8.250 0.036 0.129 0.443 28 c N -0.432 118.195 118.600 0.046 0.000 2.511 28 c HA 0.034 nan 4.570 nan 0.000 0.277 28 c C 1.758 175.884 174.090 0.060 0.000 1.451 28 c CA 1.727 58.088 56.329 0.053 0.000 1.735 28 c CB -2.314 40.234 42.510 0.064 0.000 1.704 28 c HN -0.361 7.838 8.230 0.051 0.062 0.571 29 Q N 0.667 120.499 119.800 0.054 0.000 2.152 29 Q HA -0.437 3.945 4.340 0.070 0.000 0.206 29 Q C 2.090 178.127 176.000 0.062 0.000 0.985 29 Q CA 2.773 58.610 55.803 0.057 0.000 0.863 29 Q CB -1.492 27.270 28.738 0.041 0.000 0.904 29 Q HN -0.107 8.128 8.270 0.046 0.063 0.422 30 A N -1.278 121.571 122.820 0.049 0.000 1.908 30 A HA -0.243 4.103 4.320 0.043 0.000 0.218 30 A C 2.277 179.892 177.584 0.051 0.000 1.181 30 A CA 2.914 54.978 52.037 0.044 0.000 0.627 30 A CB -0.737 18.282 19.000 0.032 0.000 0.818 30 A HN -0.473 7.688 8.150 0.042 0.014 0.445 31 V N -1.456 118.488 119.914 0.051 0.000 2.788 31 V HA -0.293 3.844 4.120 0.028 0.000 0.251 31 V C 1.435 177.564 176.094 0.059 0.000 1.068 31 V CA 1.996 64.320 62.300 0.040 0.000 1.090 31 V CB 0.187 32.027 31.823 0.029 0.000 0.710 31 V HN -0.612 7.504 8.190 0.051 0.104 0.467 32 I N 1.212 121.853 120.570 0.119 0.000 2.163 32 I HA -0.618 3.705 4.170 0.255 0.000 0.243 32 I C 1.424 177.724 176.117 0.305 0.000 1.085 32 I CA 4.567 66.024 61.300 0.262 0.000 1.347 32 I CB -0.159 38.001 38.000 0.266 0.000 1.044 32 I HN 0.113 8.386 8.210 0.105 0.000 0.408 33 Q N -1.465 118.445 119.800 0.184 0.000 2.364 33 Q HA -0.427 4.037 4.340 0.207 0.000 0.209 33 Q C 2.355 178.420 176.000 0.108 0.000 0.977 33 Q CA 3.173 59.067 55.803 0.152 0.000 0.885 33 Q CB -0.295 28.496 28.738 0.089 0.000 0.941 33 Q HN 0.201 8.384 8.270 0.134 0.167 0.464 34 E N 1.268 121.505 120.200 0.062 0.000 2.076 34 E HA -0.231 4.132 4.350 0.021 0.000 0.190 34 E C 1.886 178.463 176.600 -0.037 0.000 0.979 34 E CA 2.819 59.228 56.400 0.014 0.000 0.807 34 E CB -0.111 29.588 29.700 -0.002 0.000 0.761 34 E HN -0.527 7.702 8.360 0.063 0.168 0.454 35 L N -0.664 120.476 121.223 -0.139 0.000 2.129 35 L HA -0.373 3.763 4.340 -0.340 0.000 0.212 35 L C 2.354 179.050 176.870 -0.290 0.000 1.087 35 L CA 3.189 57.759 54.840 -0.450 0.000 0.757 35 L CB -0.343 41.003 42.059 -1.189 0.000 0.896 35 L HN -0.201 7.889 8.230 -0.078 0.093 0.434 36 R N -1.046 119.539 120.500 0.143 0.000 2.070 36 R HA -0.434 4.258 4.340 0.587 0.000 0.232 36 R C 2.028 178.411 176.300 0.139 0.000 1.138 36 R CA 4.009 60.315 56.100 0.344 0.000 0.936 36 R CB -0.302 30.183 30.300 0.308 0.000 0.839 36 R HN -0.138 8.132 8.270 0.193 0.116 0.429 37 K N -1.244 119.198 120.400 0.069 0.000 2.097 37 K HA -0.347 3.982 4.320 0.015 0.000 0.206 37 K C 2.258 178.850 176.600 -0.012 0.000 1.049 37 K CA 2.893 59.191 56.287 0.018 0.000 0.933 37 K CB -0.231 32.273 32.500 0.006 0.000 0.717 37 K HN -0.673 7.624 8.250 0.077 0.000 0.442 38 c N -0.474 118.125 118.600 -0.001 0.000 2.432 38 c HA -0.216 nan 4.570 nan 0.000 0.277 38 c C 2.386 176.538 174.090 0.105 0.000 1.249 38 c CA 2.180 58.529 56.329 0.034 0.000 1.725 38 c CB -1.000 41.519 42.510 0.015 0.000 2.028 38 c HN -0.211 8.004 8.230 -0.010 0.009 0.477 39 c N 1.903 120.561 118.600 0.097 0.000 2.432 39 c HA -0.317 nan 4.570 nan 0.000 0.277 39 c C 1.757 175.948 174.090 0.168 0.000 1.249 39 c CA 3.454 59.894 56.329 0.184 0.000 1.725 39 c CB -1.435 41.204 42.510 0.216 0.000 2.028 39 c HN 0.442 8.502 8.230 0.036 0.191 0.477 40 A N -0.536 122.334 122.820 0.083 0.000 2.239 40 A HA -0.144 4.210 4.320 0.057 0.000 0.209 40 A C 0.814 178.339 177.584 -0.098 0.000 1.171 40 A CA 1.718 53.770 52.037 0.024 0.000 0.768 40 A CB -0.834 18.184 19.000 0.030 0.000 0.790 40 A HN 0.466 8.563 8.150 0.091 0.107 0.478 41 Q N -2.451 117.180 119.800 -0.283 0.000 2.436 41 Q HA -0.187 3.904 4.340 -0.415 0.000 0.209 41 Q C -0.731 174.856 176.000 -0.688 0.000 0.965 41 Q CA 1.440 56.844 55.803 -0.665 0.000 0.910 41 Q CB 0.654 28.621 28.738 -1.284 0.000 0.980 41 Q HN -0.402 7.544 8.270 -0.224 0.189 0.491 42 Y N -3.880 116.430 120.300 0.015 0.000 2.655 42 Y HA 0.266 4.822 4.550 0.010 0.000 0.336 42 Y C -2.557 173.355 175.900 0.019 0.000 1.154 42 Y CA -3.411 54.697 58.100 0.013 0.000 1.055 42 Y CB 0.515 38.980 38.460 0.009 0.000 1.295 42 Y HN -0.331 7.800 8.280 0.014 0.158 0.465 43 P HA 0.303 4.781 4.420 0.096 0.000 0.276 43 P C 0.537 177.904 177.300 0.111 0.000 1.230 43 P CA -0.479 62.691 63.100 0.117 0.000 0.776 43 P CB 0.857 32.605 31.700 0.081 0.000 0.888 44 K N 4.391 124.845 120.400 0.089 0.000 2.160 44 K HA -0.324 4.055 4.320 0.099 0.000 0.206 44 K C 2.510 179.136 176.600 0.043 0.000 1.047 44 K CA 2.562 58.895 56.287 0.078 0.000 0.930 44 K CB -1.186 31.357 32.500 0.072 0.000 0.720 44 K HN 0.064 8.364 8.250 0.083 0.000 0.450 45 G N -1.683 107.135 108.800 0.031 0.000 2.535 45 G HA2 -0.262 3.703 3.960 0.009 0.000 0.218 45 G HA3 -0.262 3.704 3.960 0.011 0.000 0.218 45 G C 0.118 175.011 174.900 -0.013 0.000 1.122 45 G CA 0.578 45.684 45.100 0.010 0.000 0.769 45 G HN 0.215 8.502 8.290 0.039 0.026 0.549 46 R N -2.192 118.291 120.500 -0.028 0.000 2.235 46 R HA -0.183 4.106 4.340 -0.084 0.000 0.213 46 R C -0.937 175.290 176.300 -0.123 0.000 1.059 46 R CA 1.359 57.400 56.100 -0.098 0.000 0.997 46 R CB 0.725 30.919 30.300 -0.178 0.000 0.884 46 R HN -0.258 7.850 8.270 0.003 0.163 0.462 47 S N -5.310 110.346 115.700 -0.074 0.000 2.533 47 S HA 0.282 4.778 4.470 -0.083 -0.076 0.271 47 S C -0.594 173.993 174.600 -0.022 0.000 1.143 47 S CA -1.346 56.813 58.200 -0.069 0.000 0.891 47 S CB 2.552 65.697 63.200 -0.092 0.000 1.105 47 S HN -0.303 7.838 8.310 -0.034 0.149 0.468 48 V N 5.900 125.800 119.914 -0.023 0.000 2.283 48 V HA -0.199 3.923 4.120 0.003 0.000 0.243 48 V C 1.512 177.616 176.094 0.016 0.000 1.039 48 V CA 3.763 66.061 62.300 -0.003 0.000 1.016 48 V CB -0.780 31.037 31.823 -0.010 0.000 0.650 48 V HN 0.815 9.303 8.190 -0.039 -0.321 0.449 49 V N -1.869 118.046 119.914 0.002 0.000 2.358 49 V HA -0.328 3.816 4.120 0.041 0.000 0.246 49 V C 1.809 177.945 176.094 0.070 0.000 1.047 49 V CA 3.545 65.854 62.300 0.015 0.000 1.035 49 V CB -1.371 30.425 31.823 -0.045 0.000 0.658 49 V HN -0.608 7.728 8.190 -0.021 -0.159 0.452 50 c N -0.181 118.449 118.600 0.050 0.000 2.419 50 c HA -0.297 nan 4.570 nan 0.000 0.281 50 c C 1.747 175.941 174.090 0.173 0.000 1.336 50 c CA 3.555 59.968 56.329 0.139 0.000 1.770 50 c CB -2.604 39.964 42.510 0.097 0.000 1.929 50 c HN -0.064 8.169 8.230 0.005 0.000 0.509 51 S N -0.297 115.465 115.700 0.103 0.000 2.402 51 S HA -0.242 4.276 4.470 0.081 0.000 0.229 51 S C 1.997 176.653 174.600 0.092 0.000 1.021 51 S CA 4.164 62.413 58.200 0.082 0.000 0.974 51 S CB -0.493 62.735 63.200 0.046 0.000 0.800 51 S HN -0.207 8.019 8.310 0.069 0.125 0.484 52 G N 0.616 109.489 108.800 0.121 0.000 2.422 52 G HA2 -0.183 3.823 3.960 0.077 0.000 0.218 52 G HA3 -0.183 3.901 3.960 0.158 -0.030 0.218 52 G C 0.820 175.815 174.900 0.158 0.000 1.140 52 G CA 1.661 46.839 45.100 0.129 0.000 0.775 52 G HN -0.308 7.908 8.290 0.127 0.151 0.545 53 F N 2.280 122.238 119.950 0.013 0.000 2.219 53 F HA -0.070 4.465 4.527 0.013 0.000 0.294 53 F C 1.675 177.486 175.800 0.017 0.000 1.086 53 F CA 2.476 60.486 58.000 0.016 0.000 1.330 53 F CB 0.793 39.808 39.000 0.024 0.000 1.047 53 F HN -0.265 8.127 8.300 0.374 0.132 0.495 54 E N -2.732 117.526 120.200 0.096 0.000 2.268 54 E HA -0.363 3.972 4.350 -0.024 0.000 0.195 54 E C 1.617 178.193 176.600 -0.039 0.000 0.995 54 E CA 2.765 59.173 56.400 0.014 0.000 0.836 54 E CB -0.469 29.266 29.700 0.059 0.000 0.763 54 E HN 0.248 8.732 8.360 0.205 0.000 0.491 55 K N -0.982 119.399 120.400 -0.032 0.000 2.305 55 K HA -0.174 4.123 4.320 -0.039 0.000 0.199 55 K C 1.794 178.337 176.600 -0.096 0.000 1.047 55 K CA 2.258 58.519 56.287 -0.045 0.000 0.976 55 K CB -0.398 32.095 32.500 -0.011 0.000 0.765 55 K HN -0.652 7.481 8.250 0.006 0.122 0.474 56 E N 1.498 121.588 120.200 -0.184 0.000 2.097 56 E HA -0.397 3.845 4.350 -0.180 0.000 0.196 56 E C 1.720 178.184 176.600 -0.226 0.000 1.000 56 E CA 3.242 59.477 56.400 -0.274 0.000 0.804 56 E CB -0.994 28.338 29.700 -0.614 0.000 0.740 56 E HN -0.084 8.063 8.360 -0.188 0.100 0.454 57 E N -1.741 118.327 120.200 -0.219 0.000 2.153 57 E HA -0.366 3.895 4.350 -0.149 0.000 0.194 57 E C 2.022 178.570 176.600 -0.087 0.000 0.988 57 E CA 2.864 59.179 56.400 -0.141 0.000 0.811 57 E CB -0.063 29.574 29.700 -0.105 0.000 0.746 57 E HN -0.609 7.587 8.360 -0.267 0.004 0.466 58 E N -1.175 118.981 120.200 -0.073 0.000 2.028 58 E HA -0.249 4.076 4.350 -0.041 0.000 0.191 58 E C 2.161 178.731 176.600 -0.050 0.000 0.988 58 E CA 2.280 58.651 56.400 -0.049 0.000 0.799 58 E CB -0.559 29.120 29.700 -0.036 0.000 0.755 58 E HN -0.871 7.300 8.360 -0.083 0.140 0.447 59 E N -0.047 120.117 120.200 -0.061 0.000 2.171 59 E HA -0.391 3.936 4.350 -0.039 0.000 0.197 59 E C 2.298 178.868 176.600 -0.051 0.000 0.997 59 E CA 3.015 59.383 56.400 -0.053 0.000 0.810 59 E CB -0.368 29.297 29.700 -0.059 0.000 0.738 59 E HN 0.050 8.311 8.360 -0.073 0.055 0.467 60 N N -0.489 118.172 118.700 -0.065 0.000 2.364 60 N HA -0.284 4.426 4.740 -0.050 0.000 0.183 60 N C 1.833 177.320 175.510 -0.038 0.000 1.022 60 N CA 2.889 55.905 53.050 -0.055 0.000 0.883 60 N CB 0.164 38.610 38.487 -0.068 0.000 0.965 60 N HN 0.162 8.468 8.380 -0.084 0.024 0.438 61 L N -2.639 118.564 121.223 -0.035 0.000 2.349 61 L HA -0.030 4.385 4.340 -0.023 -0.089 0.220 61 L C 1.677 178.536 176.870 -0.020 0.000 1.130 61 L CA 2.508 57.333 54.840 -0.025 0.000 0.791 61 L CB -2.010 40.035 42.059 -0.023 0.000 0.918 61 L HN -0.100 7.961 8.230 -0.040 0.144 0.444 62 T N -1.685 112.857 114.554 -0.021 0.000 2.614 62 T HA -0.338 4.004 4.350 -0.014 0.000 0.263 62 T C 1.588 176.279 174.700 -0.014 0.000 1.055 62 T CA 2.629 64.719 62.100 -0.016 0.000 1.162 62 T CB -0.562 68.296 68.868 -0.016 0.000 0.863 62 T HN -0.274 7.904 8.240 -0.026 0.047 0.414 63 R N 1.450 121.940 120.500 -0.016 0.000 2.073 63 R HA -0.120 4.214 4.340 -0.010 0.000 0.234 63 R C -0.275 176.018 176.300 -0.012 0.000 1.134 63 R CA 1.206 57.298 56.100 -0.013 0.000 0.952 63 R CB 0.971 31.262 30.300 -0.015 0.000 0.850 63 R HN 0.031 8.289 8.270 -0.020 0.000 0.433 64 K N -4.701 115.690 120.400 -0.015 0.000 3.221 64 K HA -0.036 4.276 4.320 -0.013 0.000 0.405 64 K C -1.580 175.009 176.600 -0.018 0.000 1.279 64 K CA -0.020 56.259 56.287 -0.014 0.000 1.004 64 K CB 0.910 33.404 32.500 -0.011 0.000 1.209 64 K HN 0.011 8.250 8.250 -0.019 0.000 0.438 65 S N 1.666 117.355 115.700 -0.018 0.000 2.469 65 S HA -0.230 4.224 4.470 -0.027 0.000 0.238 65 S C -0.080 174.509 174.600 -0.019 0.000 0.998 65 S CA 2.138 60.325 58.200 -0.021 0.000 0.957 65 S CB 0.443 63.633 63.200 -0.018 0.000 0.764 65 S HN 0.384 8.684 8.310 -0.016 0.000 0.514 66 A N 0.758 123.569 122.820 -0.015 0.000 2.943 66 A HA 0.189 4.502 4.320 -0.012 0.000 0.327 66 A C -1.840 175.738 177.584 -0.009 0.000 1.141 66 A CA -0.158 51.872 52.037 -0.011 0.000 0.773 66 A CB 0.616 19.611 19.000 -0.009 0.000 1.143 66 A HN -0.456 7.576 8.150 -0.014 0.109 0.463 67 S N -0.557 115.137 115.700 -0.010 0.000 3.093 67 S HA 0.093 4.559 4.470 -0.005 0.000 0.251 67 S C -1.364 173.233 174.600 -0.005 0.000 0.905 67 S CA 0.322 58.518 58.200 -0.007 0.000 1.124 67 S CB 0.255 63.450 63.200 -0.008 0.000 1.124 67 S HN 0.285 8.588 8.310 -0.013 0.000 0.574 68 K N 0.000 120.397 120.400 -0.005 0.000 0.000 68 K HA 0.000 4.321 4.320 0.001 0.000 0.000 68 K CA 0.000 56.287 56.287 -0.001 0.000 0.000 68 K CB 0.000 32.499 32.500 -0.001 0.000 0.000 68 K HN 0.000 8.246 8.250 -0.006 0.000 0.000