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 2aqc_1_A DATA FIRST_RESID -2 DATA SEQUENCE GSHMVEMRMK KCPKCGLYTL KEICPKCGEK TVIPKPPKFS LEDRWGKYRR DATA SEQUENCE MLKRALKNKN KAE 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 -2 G HA2 0.000 nan 3.960 nan 0.000 0.244 -2 G HA3 0.000 3.793 3.960 -0.278 0.000 0.244 -2 G C 0.000 174.801 174.900 -0.165 0.000 0.946 -2 G CA 0.000 44.995 45.100 -0.174 0.000 0.502 -1 S N -1.397 114.232 115.700 -0.118 0.000 2.345 -1 S HA -0.054 4.390 4.470 -0.043 0.000 0.220 -1 S C 0.143 174.719 174.600 -0.041 0.000 1.031 -1 S CA 1.014 59.186 58.200 -0.047 0.000 0.996 -1 S CB 0.373 63.586 63.200 0.021 0.000 0.882 -1 S HN 0.066 8.320 8.310 -0.093 0.000 0.445 0 H N 0.824 119.880 119.070 -0.023 0.000 2.548 0 H HA 0.118 4.653 4.556 -0.035 0.000 0.331 0 H C -0.818 174.490 175.328 -0.034 0.000 1.093 0 H CA -1.029 55.002 56.048 -0.029 0.000 1.367 0 H CB 0.532 30.280 29.762 -0.023 0.000 1.455 0 H HN -0.483 7.739 8.280 -0.098 0.000 0.519 1 M N 2.729 122.333 119.600 0.007 0.000 2.228 1 M HA 0.141 4.560 4.480 -0.102 0.000 0.351 1 M C -0.610 175.716 176.300 0.043 0.000 1.233 1 M CA 0.073 55.350 55.300 -0.039 0.000 1.129 1 M CB 0.680 33.246 32.600 -0.056 0.000 1.604 1 M HN 0.008 8.324 8.290 0.044 0.000 0.457 2 V N -0.324 119.587 119.914 -0.005 0.000 2.644 2 V HA 0.277 4.470 4.120 0.121 0.000 0.295 2 V C -0.320 175.786 176.094 0.020 0.000 1.053 2 V CA -1.008 61.318 62.300 0.043 0.000 0.987 2 V CB 0.790 32.621 31.823 0.014 0.000 1.006 2 V HN -0.084 8.072 8.190 -0.056 0.000 0.472 3 E N 2.864 123.082 120.200 0.030 0.000 2.442 3 E HA -0.136 4.218 4.350 0.006 0.000 0.262 3 E C 0.127 176.733 176.600 0.009 0.000 1.004 3 E CA -0.073 56.337 56.400 0.015 0.000 0.928 3 E CB 0.526 30.238 29.700 0.021 0.000 0.937 3 E HN 0.106 8.496 8.360 0.049 0.000 0.446 4 M N 3.521 123.123 119.600 0.003 0.000 2.243 4 M HA -0.255 4.225 4.480 -0.001 0.000 0.309 4 M C 0.792 177.103 176.300 0.017 0.000 1.050 4 M CA 0.713 56.016 55.300 0.005 0.000 1.139 4 M CB 0.284 32.885 32.600 0.002 0.000 1.457 4 M HN 0.132 8.422 8.290 -0.001 0.000 0.440 5 R N 1.475 121.989 120.500 0.023 0.000 2.995 5 R HA -0.059 4.299 4.340 0.031 0.000 0.287 5 R C 0.078 176.409 176.300 0.051 0.000 1.168 5 R CA 0.269 56.391 56.100 0.036 0.000 1.183 5 R CB 0.370 30.695 30.300 0.041 0.000 1.157 5 R HN 0.231 8.512 8.270 0.019 0.000 0.577 6 M N -1.295 118.347 119.600 0.070 0.000 2.243 6 M HA -0.256 4.262 4.480 0.065 0.000 0.309 6 M C -0.196 176.165 176.300 0.103 0.000 1.050 6 M CA 1.757 57.112 55.300 0.092 0.000 1.139 6 M CB 0.257 32.936 32.600 0.131 0.000 1.457 6 M HN -0.108 8.221 8.290 0.065 0.000 0.440 7 K N -1.713 118.722 120.400 0.058 0.000 2.316 7 K HA 0.358 4.674 4.320 -0.007 0.000 0.234 7 K C -2.004 174.502 176.600 -0.156 0.000 1.054 7 K CA -2.191 54.084 56.287 -0.020 0.000 0.879 7 K CB 2.705 35.187 32.500 -0.030 0.000 1.252 7 K HN 0.317 8.599 8.250 0.053 0.000 0.471 8 K N -1.170 119.054 120.400 -0.293 0.000 2.469 8 K HA 0.499 4.750 4.320 -0.470 -0.213 0.254 8 K C -1.441 175.005 176.600 -0.257 0.000 0.939 8 K CA -1.769 54.224 56.287 -0.490 0.000 0.812 8 K CB 4.020 35.931 32.500 -0.982 0.000 1.301 8 K HN 0.661 8.668 8.250 -0.205 0.120 0.433 9 C N 5.855 125.035 119.300 -0.199 0.000 2.624 9 C HA 0.376 4.781 4.460 -0.092 0.000 0.397 9 C C -0.803 174.124 174.990 -0.104 0.000 1.331 9 C CA -2.328 56.622 59.018 -0.113 0.000 1.716 9 C CB -0.659 27.036 27.740 -0.074 0.000 2.452 9 C HN 0.421 8.415 8.230 -0.218 0.105 0.586 10 P HA -0.020 4.359 4.420 -0.068 0.000 0.234 10 P C -0.688 176.587 177.300 -0.042 0.000 1.167 10 P CA 1.472 64.535 63.100 -0.060 0.000 0.763 10 P CB 0.015 31.687 31.700 -0.047 0.000 0.835 11 K N -2.865 117.511 120.400 -0.039 0.000 2.214 11 K HA 0.038 4.344 4.320 -0.022 0.000 0.201 11 K C 0.458 177.044 176.600 -0.023 0.000 1.049 11 K CA 1.696 57.967 56.287 -0.027 0.000 0.978 11 K CB 0.926 33.412 32.500 -0.022 0.000 0.842 11 K HN -0.166 7.972 8.250 -0.046 0.085 0.474 12 C N -2.482 116.800 119.300 -0.029 0.000 2.426 12 C HA 0.288 4.741 4.460 -0.012 0.000 0.318 12 C C -0.179 174.797 174.990 -0.024 0.000 1.451 12 C CA -1.107 57.899 59.018 -0.020 0.000 2.090 12 C CB 1.901 29.633 27.740 -0.014 0.000 2.151 12 C HN -0.611 7.596 8.230 -0.038 0.000 0.608 13 G N -1.150 107.620 108.800 -0.051 0.000 2.157 13 G HA2 -0.126 3.847 3.960 -0.134 0.000 0.114 13 G HA3 -0.126 3.818 3.960 -0.026 0.000 0.114 13 G C -1.163 173.698 174.900 -0.065 0.000 1.041 13 G CA -0.339 44.718 45.100 -0.073 0.000 0.714 13 G HN -0.047 8.206 8.290 -0.062 0.000 0.492 14 L N -1.465 119.721 121.223 -0.062 0.000 2.292 14 L HA 0.242 4.642 4.340 0.099 0.000 0.284 14 L C -1.502 175.336 176.870 -0.053 0.000 1.065 14 L CA -0.971 53.873 54.840 0.008 0.000 0.806 14 L CB 1.490 43.560 42.059 0.019 0.000 1.175 14 L HN -0.640 7.549 8.230 -0.068 0.000 0.431 15 Y N 5.336 125.638 120.300 0.004 0.000 2.301 15 Y HA 0.845 5.604 4.550 0.004 -0.208 0.325 15 Y C 0.323 176.225 175.900 0.004 0.000 1.203 15 Y CA 0.163 58.265 58.100 0.004 0.000 1.255 15 Y CB 1.443 39.906 38.460 0.004 0.000 1.232 15 Y HN 0.192 8.692 8.280 0.367 0.000 0.501 16 T N 0.700 115.336 114.554 0.135 0.000 2.717 16 T HA 0.117 4.521 4.350 0.091 0.000 0.315 16 T C -1.999 172.737 174.700 0.061 0.000 1.746 16 T CA -0.488 61.661 62.100 0.081 0.000 1.001 16 T CB 1.104 69.999 68.868 0.044 0.000 1.673 16 T HN 0.681 8.995 8.240 0.123 0.000 0.498 17 L N 0.660 121.911 121.223 0.046 0.000 2.959 17 L HA 0.294 4.656 4.340 0.037 0.000 0.259 17 L C -0.149 176.735 176.870 0.024 0.000 1.185 17 L CA -0.052 54.809 54.840 0.036 0.000 0.998 17 L CB 0.104 42.184 42.059 0.035 0.000 1.337 17 L HN 0.332 8.588 8.230 0.043 0.000 0.555 18 K N -1.153 119.259 120.400 0.020 0.000 2.404 18 K HA 0.038 4.367 4.320 0.014 0.000 0.194 18 K C -0.442 176.164 176.600 0.009 0.000 1.023 18 K CA -0.584 55.711 56.287 0.014 0.000 1.094 18 K CB 0.364 32.872 32.500 0.013 0.000 0.841 18 K HN -0.719 7.476 8.250 0.022 0.068 0.523 19 E N -6.195 114.009 120.200 0.008 0.000 3.370 19 E HA -0.347 4.003 4.350 -0.001 0.000 0.291 19 E C -1.416 175.182 176.600 -0.003 0.000 0.916 19 E CA 1.367 57.768 56.400 0.002 0.000 0.981 19 E CB -0.563 29.141 29.700 0.006 0.000 1.498 19 E HN 0.243 8.539 8.360 0.011 0.070 0.452 20 I N -4.577 115.992 120.570 -0.003 0.000 2.802 20 I HA 0.125 4.289 4.170 -0.009 0.000 0.298 20 I C -1.581 174.532 176.117 -0.007 0.000 1.176 20 I CA -2.731 58.565 61.300 -0.006 0.000 1.025 20 I CB 3.433 41.432 38.000 -0.001 0.000 1.243 20 I HN -0.571 7.561 8.210 0.001 0.079 0.424 21 C N 6.481 125.775 119.300 -0.011 0.000 2.281 21 C HA 0.367 4.822 4.460 -0.009 0.000 0.336 21 C C -1.143 173.845 174.990 -0.003 0.000 1.217 21 C CA -3.454 55.558 59.018 -0.010 0.000 1.730 21 C CB 0.873 28.602 27.740 -0.018 0.000 2.338 21 C HN 0.349 8.453 8.230 -0.012 0.118 0.521 22 P HA -0.008 4.414 4.420 0.003 0.000 0.234 22 P C -0.463 176.839 177.300 0.004 0.000 1.167 22 P CA 1.376 64.479 63.100 0.004 0.000 0.763 22 P CB 0.045 31.751 31.700 0.009 0.000 0.835 23 K N -0.968 119.434 120.400 0.003 0.000 2.020 23 K HA -0.064 4.259 4.320 0.005 0.000 0.206 23 K C 1.287 177.887 176.600 0.000 0.000 1.038 23 K CA 1.773 58.062 56.287 0.003 0.000 0.947 23 K CB 0.525 33.027 32.500 0.003 0.000 0.744 23 K HN -0.037 8.133 8.250 0.001 0.081 0.442 24 C N -5.774 113.525 119.300 -0.003 0.000 2.535 24 C HA 0.512 4.971 4.460 -0.003 0.000 0.310 24 C C 1.090 176.077 174.990 -0.004 0.000 1.344 24 C CA -0.301 58.714 59.018 -0.004 0.000 1.831 24 C CB 2.793 30.529 27.740 -0.006 0.000 2.284 24 C HN -0.387 7.840 8.230 -0.005 0.000 0.523 25 G N 2.159 110.956 108.800 -0.005 0.000 2.151 25 G HA2 -0.295 3.766 3.960 -0.004 0.000 0.156 25 G HA3 -0.295 3.662 3.960 -0.004 0.000 0.156 25 G C -1.778 173.118 174.900 -0.007 0.000 1.017 25 G CA -0.229 44.868 45.100 -0.005 0.000 0.686 25 G HN 0.062 8.348 8.290 -0.006 0.000 0.503 26 E N 0.316 120.509 120.200 -0.011 0.000 2.179 26 E HA 0.216 4.560 4.350 -0.011 0.000 0.275 26 E C -0.416 176.175 176.600 -0.016 0.000 0.945 26 E CA -3.050 53.342 56.400 -0.013 0.000 0.792 26 E CB 1.857 31.547 29.700 -0.016 0.000 1.125 26 E HN -0.666 7.687 8.360 -0.012 0.000 0.397 27 K N 6.592 126.983 120.400 -0.015 0.000 2.527 27 K HA -0.157 4.320 4.320 -0.012 -0.164 0.278 27 K C 0.362 176.947 176.600 -0.025 0.000 0.981 27 K CA 1.232 57.510 56.287 -0.015 0.000 1.009 27 K CB -0.153 32.341 32.500 -0.011 0.000 0.895 27 K HN 0.363 8.605 8.250 -0.012 0.000 0.493 28 T N -0.497 114.040 114.554 -0.028 0.000 2.922 28 T HA -0.018 4.296 4.350 -0.060 0.000 0.285 28 T C -0.257 174.417 174.700 -0.044 0.000 1.005 28 T CA -0.419 61.652 62.100 -0.048 0.000 1.061 28 T CB 1.136 69.972 68.868 -0.054 0.000 1.007 28 T HN -0.165 7.919 8.240 -0.020 0.144 0.502 29 V N -3.486 116.390 119.914 -0.063 0.000 3.001 29 V HA 0.493 4.595 4.120 -0.029 0.000 0.314 29 V C -0.997 175.059 176.094 -0.063 0.000 1.099 29 V CA -2.753 59.519 62.300 -0.048 0.000 0.989 29 V CB 3.691 35.491 31.823 -0.039 0.000 1.040 29 V HN 0.645 8.676 8.190 -0.088 0.106 0.434 30 I N 1.483 122.032 120.570 -0.035 0.000 2.671 30 I HA 0.096 4.251 4.170 -0.025 0.000 0.285 30 I C -0.476 175.621 176.117 -0.035 0.000 1.148 30 I CA -1.858 59.426 61.300 -0.026 0.000 1.386 30 I CB -2.122 35.873 38.000 -0.007 0.000 1.406 30 I HN 0.224 8.422 8.210 -0.020 0.000 0.540 31 P HA -0.044 4.343 4.420 -0.055 0.000 0.221 31 P C -0.480 176.829 177.300 0.015 0.000 1.150 31 P CA 0.938 64.015 63.100 -0.038 0.000 0.800 31 P CB 0.537 32.195 31.700 -0.069 0.000 0.787 32 K N -0.766 119.653 120.400 0.031 0.000 2.459 32 K HA 0.315 4.652 4.320 0.029 0.000 0.218 32 K C -1.973 174.624 176.600 -0.004 0.000 1.067 32 K CA -2.948 53.356 56.287 0.029 0.000 1.045 32 K CB 0.475 33.007 32.500 0.053 0.000 1.623 32 K HN -0.261 7.977 8.250 0.035 0.033 0.509 33 P HA 0.150 4.546 4.420 -0.041 0.000 0.273 33 P C -2.153 175.093 177.300 -0.090 0.000 1.250 33 P CA -1.398 61.677 63.100 -0.042 0.000 0.793 33 P CB -0.696 30.988 31.700 -0.027 0.000 1.011 34 P HA 0.104 4.281 4.420 -0.405 0.000 0.271 34 P C -0.822 176.338 177.300 -0.232 0.000 1.226 34 P CA -0.124 62.814 63.100 -0.271 0.000 0.765 34 P CB 0.558 32.117 31.700 -0.235 0.000 0.835 35 K N 1.809 122.020 120.400 -0.315 0.000 2.313 35 K HA 0.041 4.337 4.320 -0.041 0.000 0.197 35 K C -0.069 176.530 176.600 -0.002 0.000 1.061 35 K CA 0.964 57.202 56.287 -0.082 0.000 0.980 35 K CB 0.514 33.060 32.500 0.077 0.000 0.888 35 K HN 0.392 8.308 8.250 -0.556 0.000 0.502 36 F N 0.291 120.250 119.950 0.016 0.000 2.375 36 F HA 0.344 4.880 4.527 0.015 0.000 0.361 36 F C -1.169 174.640 175.800 0.015 0.000 1.117 36 F CA -1.605 56.404 58.000 0.014 0.000 1.037 36 F CB 0.231 39.237 39.000 0.010 0.000 1.192 36 F HN -0.643 7.014 8.300 -1.071 0.000 0.452 37 S N 4.278 120.031 115.700 0.088 0.000 2.474 37 S HA 0.272 4.753 4.470 0.018 0.000 0.321 37 S C 0.083 174.736 174.600 0.088 0.000 1.080 37 S CA -0.581 57.649 58.200 0.050 0.000 1.106 37 S CB 0.870 64.083 63.200 0.022 0.000 0.984 37 S HN 0.356 8.729 8.310 0.105 0.000 0.464 38 L N 5.230 126.509 121.223 0.092 0.000 2.056 38 L HA -0.203 4.188 4.340 0.084 0.000 0.207 38 L C 1.145 178.049 176.870 0.057 0.000 1.078 38 L CA 1.726 56.612 54.840 0.078 0.000 0.749 38 L CB 0.142 42.243 42.059 0.070 0.000 0.901 38 L HN 0.450 8.734 8.230 0.091 0.000 0.433 39 E N -2.985 117.247 120.200 0.054 0.000 2.441 39 E HA -0.031 4.349 4.350 0.049 0.000 0.207 39 E C -0.214 176.424 176.600 0.063 0.000 0.803 39 E CA 0.095 56.527 56.400 0.054 0.000 1.240 39 E CB 0.374 30.107 29.700 0.054 0.000 1.233 39 E HN -0.267 8.125 8.360 0.053 0.000 0.590 40 D N -0.412 120.029 120.400 0.069 0.000 2.870 40 D HA -0.262 4.427 4.640 0.081 0.000 0.228 40 D C 1.060 177.432 176.300 0.120 0.000 1.147 40 D CA 0.448 54.497 54.000 0.083 0.000 0.757 40 D CB -0.533 40.306 40.800 0.064 0.000 1.091 40 D HN -0.005 8.401 8.370 0.059 0.000 0.429 41 R N -2.335 118.256 120.500 0.152 0.000 2.096 41 R HA -0.281 4.126 4.340 0.112 0.000 0.240 41 R C 0.864 177.300 176.300 0.226 0.000 1.139 41 R CA 2.606 58.819 56.100 0.188 0.000 0.952 41 R CB -0.158 30.294 30.300 0.254 0.000 0.854 41 R HN 0.089 8.415 8.270 0.132 0.023 0.436 42 W N -3.101 118.184 121.300 -0.025 0.000 3.305 42 W HA 0.225 4.879 4.660 -0.010 0.000 0.392 42 W C 0.129 176.693 176.519 0.075 0.000 1.121 42 W CA -1.497 55.849 57.345 0.002 0.000 1.909 42 W CB -0.917 28.519 29.460 -0.040 0.000 1.065 42 W HN -0.311 8.146 8.180 0.460 0.000 0.714 43 G N 1.117 110.049 108.800 0.220 0.000 2.770 43 G HA2 -0.368 3.678 3.960 0.133 0.000 0.212 43 G HA3 -0.368 3.984 3.960 0.105 -0.329 0.212 43 G C 0.976 175.953 174.900 0.128 0.000 1.357 43 G CA 1.629 46.815 45.100 0.143 0.000 0.837 43 G HN 0.000 8.182 8.290 0.194 0.225 0.610 44 K N 2.385 122.840 120.400 0.092 0.000 2.218 44 K HA -0.401 3.942 4.320 0.038 0.000 0.205 44 K C 2.342 178.974 176.600 0.054 0.000 1.046 44 K CA 2.852 59.172 56.287 0.056 0.000 0.933 44 K CB -0.349 32.171 32.500 0.033 0.000 0.728 44 K HN 0.280 8.580 8.250 0.084 0.000 0.454 45 Y N -0.278 119.995 120.300 -0.045 0.000 2.298 45 Y HA -0.375 4.101 4.550 -0.123 0.000 0.287 45 Y C 1.645 177.518 175.900 -0.044 0.000 1.164 45 Y CA 2.473 60.510 58.100 -0.105 0.000 1.229 45 Y CB -0.197 38.111 38.460 -0.254 0.000 0.977 45 Y HN -0.216 8.154 8.280 0.204 0.033 0.538 46 R N -0.620 119.968 120.500 0.148 0.000 2.139 46 R HA -0.411 4.035 4.340 0.177 0.000 0.243 46 R C 2.771 179.070 176.300 -0.001 0.000 1.145 46 R CA 3.282 59.447 56.100 0.109 0.000 0.976 46 R CB -0.350 30.014 30.300 0.106 0.000 0.866 46 R HN 0.134 8.359 8.270 0.184 0.155 0.449 47 R N -1.659 118.813 120.500 -0.047 0.000 2.120 47 R HA -0.228 4.085 4.340 -0.046 0.000 0.234 47 R C 1.514 177.736 176.300 -0.130 0.000 1.123 47 R CA 2.306 58.361 56.100 -0.075 0.000 0.975 47 R CB -0.064 30.192 30.300 -0.072 0.000 0.866 47 R HN -0.111 8.001 8.270 -0.031 0.139 0.446 48 M N -2.478 116.973 119.600 -0.249 0.000 2.685 48 M HA 0.134 4.492 4.480 -0.203 0.000 0.355 48 M C 0.121 176.212 176.300 -0.348 0.000 1.197 48 M CA -0.373 54.735 55.300 -0.320 0.000 0.947 48 M CB 0.584 32.918 32.600 -0.442 0.000 1.346 48 M HN -0.189 7.778 8.290 -0.304 0.141 0.516 49 L N -0.469 120.650 121.223 -0.173 0.000 2.307 49 L HA -0.002 4.349 4.340 0.018 0.000 0.211 49 L C 0.099 176.988 176.870 0.032 0.000 1.099 49 L CA 0.671 55.515 54.840 0.008 0.000 0.816 49 L CB 0.877 43.041 42.059 0.175 0.000 0.952 49 L HN -0.458 7.513 8.230 -0.120 0.188 0.455 50 K N 0.653 121.050 120.400 -0.004 0.000 2.491 50 K HA -0.168 4.167 4.320 0.025 0.000 0.279 50 K C -0.915 175.686 176.600 0.001 0.000 1.026 50 K CA 0.991 57.281 56.287 0.004 0.000 1.070 50 K CB 0.333 32.826 32.500 -0.012 0.000 0.887 50 K HN -0.116 8.116 8.250 -0.029 0.000 0.481 51 R N 1.955 122.466 120.500 0.019 0.000 2.817 51 R HA 0.079 4.422 4.340 0.004 0.000 0.268 51 R C -0.656 175.654 176.300 0.017 0.000 1.027 51 R CA -0.997 55.114 56.100 0.017 0.000 0.928 51 R CB 1.910 32.231 30.300 0.035 0.000 1.228 51 R HN 0.081 8.368 8.270 0.028 0.000 0.469 52 A N 2.514 125.342 122.820 0.013 0.000 2.273 52 A HA 0.375 4.702 4.320 0.011 0.000 0.320 52 A C -0.965 176.628 177.584 0.015 0.000 1.358 52 A CA -0.279 51.765 52.037 0.011 0.000 0.910 52 A CB -0.047 18.956 19.000 0.006 0.000 1.159 52 A HN 0.240 8.398 8.150 0.012 0.000 0.526 53 L N 2.889 124.123 121.223 0.018 0.000 2.580 53 L HA 0.257 4.607 4.340 0.016 0.000 0.266 53 L C -1.379 175.501 176.870 0.016 0.000 0.955 53 L CA 0.903 55.754 54.840 0.018 0.000 0.886 53 L CB 2.696 44.771 42.059 0.026 0.000 1.263 53 L HN 0.058 8.299 8.230 0.017 0.000 0.406 54 K N 4.719 125.126 120.400 0.012 0.000 2.248 54 K HA 0.161 4.487 4.320 0.010 0.000 0.281 54 K C -0.864 175.741 176.600 0.010 0.000 1.054 54 K CA -0.280 56.013 56.287 0.010 0.000 0.903 54 K CB 0.319 32.823 32.500 0.007 0.000 1.077 54 K HN 0.229 8.486 8.250 0.011 0.000 0.474 55 N N 3.945 122.651 118.700 0.010 0.000 2.453 55 N HA 0.194 4.937 4.740 0.007 0.000 0.290 55 N C -1.711 173.802 175.510 0.006 0.000 1.250 55 N CA -0.549 52.506 53.050 0.008 0.000 0.815 55 N CB 2.288 40.781 38.487 0.009 0.000 1.381 55 N HN 0.205 8.591 8.380 0.010 0.000 0.510 56 K N -1.600 118.803 120.400 0.004 0.000 2.274 56 K HA 0.257 4.580 4.320 0.005 0.000 0.262 56 K C -0.895 175.708 176.600 0.004 0.000 0.961 56 K CA -0.668 55.621 56.287 0.004 0.000 0.833 56 K CB 0.661 33.162 32.500 0.002 0.000 1.102 56 K HN 0.206 8.458 8.250 0.003 0.000 0.436 57 N N 4.267 122.971 118.700 0.006 0.000 2.482 57 N HA -0.115 4.630 4.740 0.007 0.000 0.260 57 N C -0.839 174.674 175.510 0.005 0.000 1.236 57 N CA 0.081 53.135 53.050 0.007 0.000 0.938 57 N CB 0.791 39.284 38.487 0.010 0.000 1.128 57 N HN 0.312 8.696 8.380 0.006 0.000 0.448 58 K N -0.057 120.346 120.400 0.006 0.000 2.324 58 K HA 0.141 4.463 4.320 0.004 0.000 0.253 58 K C -0.765 175.840 176.600 0.008 0.000 0.932 58 K CA -0.824 55.466 56.287 0.005 0.000 0.799 58 K CB 1.761 34.262 32.500 0.002 0.000 1.154 58 K HN 0.117 8.371 8.250 0.008 0.000 0.425 59 A N 3.048 125.872 122.820 0.007 0.000 2.409 59 A HA 0.107 4.433 4.320 0.009 0.000 0.267 59 A C 0.216 177.806 177.584 0.009 0.000 1.127 59 A CA -0.075 51.967 52.037 0.008 0.000 0.795 59 A CB 0.160 19.164 19.000 0.006 0.000 1.061 59 A HN 0.193 8.347 8.150 0.005 0.000 0.502 60 E N 0.000 120.207 120.200 0.011 0.000 2.725 60 E HA 0.000 4.359 4.350 0.015 0.000 0.291 60 E CA 0.000 56.408 56.400 0.013 0.000 0.976 60 E CB 0.000 29.708 29.700 0.014 0.000 0.812 60 E HN 0.000 8.367 8.360 0.011 0.000 0.440