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 2gyt_1_A DATA FIRST_RESID 1 DATA SEQUENCE MCRKKPDTMI LTQIEAKEAC DWLRATGFPQ YAQLYEDFLF PIDISLVKRE DATA SEQUENCE HDFLDRDAIE ALCRRLNTLN KCAVMK 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 4.481 4.480 0.002 0.000 0.000 1 M C 0.000 176.302 176.300 0.003 0.000 0.000 1 M CA 0.000 55.301 55.300 0.003 0.000 0.000 1 M CB 0.000 32.602 32.600 0.003 0.000 0.000 2 C N 0.532 119.833 119.300 0.002 0.000 2.651 2 C HA 0.224 4.686 4.460 0.002 0.000 0.410 2 C C -0.004 174.987 174.990 0.002 0.000 1.372 2 C CA 0.072 59.091 59.018 0.002 0.000 1.707 2 C CB 1.028 28.769 27.740 0.002 0.000 2.501 2 C HN 0.159 8.391 8.230 0.002 0.000 0.598 3 R N 3.362 123.863 120.500 0.002 0.000 3.892 3 R HA -0.035 4.306 4.340 0.001 0.000 0.051 3 R C 0.066 176.367 176.300 0.001 0.000 0.775 3 R CA -0.002 56.099 56.100 0.002 0.000 2.306 3 R CB 0.683 30.984 30.300 0.002 0.000 1.401 3 R HN 0.414 8.685 8.270 0.002 0.000 0.457 4 K N 1.126 121.527 120.400 0.002 0.000 2.120 4 K HA 0.046 4.367 4.320 0.001 0.000 0.245 4 K C -0.576 176.024 176.600 0.001 0.000 1.024 4 K CA -0.239 56.049 56.287 0.001 0.000 0.906 4 K CB 0.718 33.219 32.500 0.002 0.000 1.051 4 K HN 0.016 8.267 8.250 0.002 0.000 0.491 5 K N 1.799 122.200 120.400 0.001 0.000 2.489 5 K HA -0.048 4.272 4.320 0.001 0.000 0.278 5 K C -0.159 176.442 176.600 0.001 0.000 1.000 5 K CA -0.592 55.696 56.287 0.001 0.000 1.012 5 K CB 0.201 32.701 32.500 -0.000 0.000 0.903 5 K HN 0.223 8.473 8.250 0.000 0.000 0.485 6 P HA 0.181 4.603 4.420 0.003 0.000 0.249 6 P C -2.024 175.278 177.300 0.003 0.000 1.686 6 P CA 0.561 63.663 63.100 0.002 0.000 0.873 6 P CB -1.282 30.419 31.700 0.002 0.000 1.828 7 D N -1.291 119.111 120.400 0.002 0.000 2.001 7 D HA 0.002 4.644 4.640 0.003 0.000 0.337 7 D C 1.144 177.445 176.300 0.002 0.000 1.148 7 D CA 1.684 55.685 54.000 0.002 0.000 1.057 7 D CB 1.153 41.954 40.800 0.001 0.000 1.884 7 D HN 0.204 8.469 8.370 0.002 0.106 0.529 8 T N 3.915 118.469 114.554 0.001 0.000 2.759 8 T HA -0.252 4.097 4.350 -0.002 0.000 0.269 8 T C 1.874 176.576 174.700 0.002 0.000 1.042 8 T CA 3.486 65.586 62.100 -0.000 0.000 1.140 8 T CB -0.111 68.756 68.868 -0.002 0.000 0.864 8 T HN -0.262 7.978 8.240 0.000 0.000 0.455 9 M N -1.347 118.255 119.600 0.004 0.000 2.202 9 M HA -0.273 4.211 4.480 0.008 0.000 0.262 9 M C 1.971 178.277 176.300 0.010 0.000 1.063 9 M CA 3.331 58.636 55.300 0.007 0.000 1.097 9 M CB -0.347 32.257 32.600 0.006 0.000 1.382 9 M HN -0.643 7.649 8.290 0.003 0.000 0.413 10 I N -2.321 118.253 120.570 0.008 0.000 2.585 10 I HA -0.228 3.950 4.170 0.013 0.000 0.254 10 I C 1.838 177.961 176.117 0.009 0.000 1.129 10 I CA 2.271 63.577 61.300 0.010 0.000 1.455 10 I CB 0.532 38.538 38.000 0.009 0.000 1.111 10 I HN -0.532 7.543 8.210 0.006 0.139 0.433 11 L N 2.045 123.270 121.223 0.004 0.000 2.043 11 L HA -0.540 3.799 4.340 -0.002 0.000 0.212 11 L C 1.953 178.821 176.870 -0.003 0.000 1.075 11 L CA 3.964 58.803 54.840 -0.002 0.000 0.752 11 L CB -0.337 41.718 42.059 -0.006 0.000 0.891 11 L HN 0.541 8.601 8.230 0.003 0.172 0.432 12 T N -1.349 113.207 114.554 0.003 0.000 2.833 12 T HA -0.318 4.031 4.350 -0.001 0.000 0.269 12 T C 2.192 176.908 174.700 0.026 0.000 1.054 12 T CA 4.436 66.543 62.100 0.011 0.000 1.135 12 T CB -0.368 68.511 68.868 0.019 0.000 0.869 12 T HN -0.441 7.802 8.240 0.005 0.000 0.466 13 Q N 0.147 119.965 119.800 0.029 0.000 2.123 13 Q HA -0.166 4.215 4.340 0.067 0.000 0.196 13 Q C 2.225 178.244 176.000 0.030 0.000 0.958 13 Q CA 2.669 58.497 55.803 0.042 0.000 0.841 13 Q CB 0.214 28.974 28.738 0.036 0.000 0.915 13 Q HN -0.310 7.823 8.270 0.021 0.150 0.455 14 I N 1.631 122.211 120.570 0.016 0.000 2.361 14 I HA -0.511 3.671 4.170 0.020 0.000 0.251 14 I C 1.014 177.127 176.117 -0.007 0.000 1.133 14 I CA 3.484 64.791 61.300 0.011 0.000 1.413 14 I CB 0.071 38.077 38.000 0.011 0.000 1.073 14 I HN 0.588 8.806 8.210 0.014 0.000 0.424 15 E N -1.270 118.915 120.200 -0.025 0.000 2.331 15 E HA -0.379 3.925 4.350 -0.076 0.000 0.199 15 E C 0.426 176.959 176.600 -0.112 0.000 1.008 15 E CA 2.704 59.064 56.400 -0.068 0.000 0.843 15 E CB -0.372 29.285 29.700 -0.072 0.000 0.761 15 E HN 0.229 8.472 8.360 -0.016 0.107 0.507 16 A N -2.492 120.284 122.820 -0.073 0.000 1.887 16 A HA -0.094 4.037 4.320 -0.314 0.000 0.212 16 A C 1.372 178.947 177.584 -0.015 0.000 1.198 16 A CA 2.500 54.474 52.037 -0.104 0.000 0.628 16 A CB 0.227 19.284 19.000 0.095 0.000 0.847 16 A HN -0.370 7.605 8.150 -0.013 0.167 0.449 17 K N 0.017 120.433 120.400 0.027 0.000 2.057 17 K HA -0.247 4.109 4.320 0.059 0.000 0.206 17 K C 1.773 178.405 176.600 0.053 0.000 1.050 17 K CA 2.747 59.061 56.287 0.046 0.000 0.935 17 K CB -0.588 31.938 32.500 0.044 0.000 0.715 17 K HN -0.081 8.186 8.250 0.029 0.000 0.439 18 E N -1.001 119.226 120.200 0.044 0.000 2.150 18 E HA -0.321 4.089 4.350 0.100 0.000 0.193 18 E C 1.798 178.467 176.600 0.115 0.000 0.985 18 E CA 3.112 59.558 56.400 0.076 0.000 0.814 18 E CB -0.697 29.034 29.700 0.051 0.000 0.752 18 E HN 0.526 8.782 8.360 0.022 0.117 0.466 19 A N 0.638 123.482 122.820 0.040 0.000 1.898 19 A HA -0.238 4.151 4.320 0.116 0.000 0.216 19 A C 1.769 179.450 177.584 0.162 0.000 1.181 19 A CA 2.826 54.901 52.037 0.064 0.000 0.620 19 A CB -1.151 17.793 19.000 -0.094 0.000 0.819 19 A HN -0.258 7.789 8.150 -0.016 0.094 0.442 20 C N -1.748 117.620 119.300 0.112 0.000 2.413 20 C HA -0.527 4.020 4.460 0.145 0.000 0.277 20 C C 1.439 176.513 174.990 0.139 0.000 1.228 20 C CA 5.037 64.132 59.018 0.127 0.000 1.731 20 C CB -0.253 27.544 27.740 0.096 0.000 2.042 20 C HN 0.065 8.335 8.230 0.066 0.000 0.468 21 D N -0.237 120.242 120.400 0.130 0.000 2.117 21 D HA -0.249 4.437 4.640 0.077 0.000 0.198 21 D C 1.487 177.873 176.300 0.144 0.000 0.982 21 D CA 3.290 57.357 54.000 0.112 0.000 0.828 21 D CB -0.199 40.657 40.800 0.094 0.000 0.967 21 D HN -0.073 8.367 8.370 0.116 0.000 0.464 22 W N 1.091 122.413 121.300 0.037 0.000 2.378 22 W HA -0.400 4.286 4.660 0.043 0.000 0.313 22 W C 1.715 178.290 176.519 0.093 0.000 1.197 22 W CA 4.866 62.241 57.345 0.051 0.000 1.304 22 W CB 0.414 29.896 29.460 0.037 0.000 1.148 22 W HN 0.284 8.554 8.180 0.347 0.118 0.494 23 L N -2.148 119.382 121.223 0.512 0.000 2.012 23 L HA -0.604 4.094 4.340 0.597 0.000 0.210 23 L C 2.223 179.208 176.870 0.191 0.000 1.073 23 L CA 3.659 58.779 54.840 0.468 0.000 0.748 23 L CB -0.551 41.808 42.059 0.501 0.000 0.891 23 L HN 0.503 8.945 8.230 0.538 0.112 0.431 24 R N -0.736 119.833 120.500 0.115 0.000 2.073 24 R HA -0.419 3.932 4.340 0.018 0.000 0.234 24 R C 2.255 178.513 176.300 -0.070 0.000 1.134 24 R CA 3.323 59.436 56.100 0.021 0.000 0.952 24 R CB -0.065 30.256 30.300 0.034 0.000 0.850 24 R HN -0.126 8.238 8.270 0.157 0.000 0.433 25 A N -3.449 119.308 122.820 -0.105 0.000 1.968 25 A HA -0.096 4.147 4.320 -0.129 0.000 0.217 25 A C 1.925 179.342 177.584 -0.278 0.000 1.169 25 A CA 2.296 54.231 52.037 -0.171 0.000 0.638 25 A CB -0.576 18.329 19.000 -0.159 0.000 0.812 25 A HN -0.043 7.964 8.150 -0.061 0.107 0.446 26 T N -2.024 112.279 114.554 -0.418 0.000 2.770 26 T HA -0.156 3.910 4.350 -0.473 0.000 0.263 26 T C 1.209 175.652 174.700 -0.427 0.000 1.039 26 T CA 2.627 64.424 62.100 -0.504 0.000 1.142 26 T CB 1.110 69.465 68.868 -0.855 0.000 0.868 26 T HN 0.001 7.876 8.240 -0.432 0.106 0.435 27 G N -2.100 106.419 108.800 -0.468 0.000 3.771 27 G HA2 -0.123 3.585 3.960 -0.421 0.000 0.221 27 G HA3 -0.123 3.295 3.960 -0.903 0.000 0.221 27 G C -1.167 173.228 174.900 -0.841 0.000 0.897 27 G CA 0.181 44.863 45.100 -0.696 0.000 1.034 27 G HN -0.227 7.895 8.290 -0.280 0.000 0.720 28 F N -0.734 119.209 119.950 -0.012 0.000 2.566 28 F HA 0.499 4.958 4.527 -0.113 0.000 0.352 28 F C -1.825 173.974 175.800 -0.002 0.000 1.534 28 F CA -3.422 54.563 58.000 -0.024 0.000 1.097 28 F CB 0.200 39.278 39.000 0.130 0.000 1.488 28 F HN 0.367 8.540 8.300 -0.037 0.104 0.562 29 P HA -0.141 4.345 4.420 0.110 0.000 0.223 29 P C 1.174 178.508 177.300 0.056 0.000 1.144 29 P CA 1.917 65.060 63.100 0.072 0.000 0.783 29 P CB 0.434 32.146 31.700 0.020 0.000 0.771 30 Q N -0.559 119.242 119.800 0.001 0.000 2.079 30 Q HA -0.244 4.076 4.340 -0.034 0.000 0.200 30 Q C 2.097 178.090 176.000 -0.013 0.000 0.974 30 Q CA 2.789 58.559 55.803 -0.054 0.000 0.840 30 Q CB -1.067 27.590 28.738 -0.135 0.000 0.898 30 Q HN 0.168 8.386 8.270 -0.015 0.043 0.430 31 Y N -1.038 119.323 120.300 0.102 0.000 2.242 31 Y HA -0.349 4.230 4.550 0.049 0.000 0.291 31 Y C 1.917 177.862 175.900 0.074 0.000 1.137 31 Y CA 1.989 60.150 58.100 0.103 0.000 1.181 31 Y CB -0.800 37.762 38.460 0.171 0.000 0.989 31 Y HN -0.529 7.780 8.280 0.047 0.000 0.527 32 A N -1.820 121.155 122.820 0.259 0.000 1.877 32 A HA -0.445 3.989 4.320 0.190 0.000 0.216 32 A C 1.843 179.498 177.584 0.119 0.000 1.186 32 A CA 3.157 55.303 52.037 0.181 0.000 0.620 32 A CB -0.915 18.182 19.000 0.161 0.000 0.822 32 A HN -0.266 8.051 8.150 0.278 0.000 0.443 33 Q N -0.901 118.930 119.800 0.051 0.000 2.096 33 Q HA -0.312 4.041 4.340 0.023 0.000 0.204 33 Q C 2.579 178.525 176.000 -0.090 0.000 0.982 33 Q CA 3.098 58.899 55.803 -0.004 0.000 0.850 33 Q CB -0.257 28.470 28.738 -0.018 0.000 0.901 33 Q HN -0.615 7.693 8.270 0.062 0.000 0.422 34 L N -1.356 119.710 121.223 -0.262 0.000 2.083 34 L HA -0.376 3.702 4.340 -0.438 0.000 0.209 34 L C 1.893 178.405 176.870 -0.596 0.000 1.083 34 L CA 3.112 57.544 54.840 -0.680 0.000 0.752 34 L CB -0.110 41.075 42.059 -1.455 0.000 0.899 34 L HN -0.093 8.017 8.230 -0.201 0.000 0.433 35 Y N -0.697 119.398 120.300 -0.342 0.000 2.243 35 Y HA -0.420 4.314 4.550 0.307 0.000 0.293 35 Y C 1.523 177.446 175.900 0.039 0.000 1.124 35 Y CA 3.331 61.493 58.100 0.103 0.000 1.159 35 Y CB 0.543 39.155 38.460 0.254 0.000 1.008 35 Y HN -0.745 7.511 8.280 -0.039 0.000 0.527 36 E N -2.365 117.952 120.200 0.196 0.000 2.333 36 E HA -0.360 4.013 4.350 0.038 0.000 0.198 36 E C 1.656 178.225 176.600 -0.051 0.000 1.007 36 E CA 2.496 58.934 56.400 0.064 0.000 0.845 36 E CB -0.813 28.946 29.700 0.099 0.000 0.766 36 E HN 0.053 8.561 8.360 0.246 0.000 0.507 37 D N -0.444 119.932 120.400 -0.040 0.000 2.078 37 D HA -0.202 4.438 4.640 -0.001 0.000 0.193 37 D C 0.423 176.731 176.300 0.013 0.000 0.990 37 D CA 2.955 56.954 54.000 -0.002 0.000 0.827 37 D CB 0.917 41.728 40.800 0.019 0.000 0.975 37 D HN -0.210 8.107 8.370 -0.034 0.032 0.451 38 F N -4.123 115.772 119.950 -0.092 0.000 2.763 38 F HA -0.002 4.456 4.527 -0.115 0.000 0.334 38 F C -1.602 174.125 175.800 -0.121 0.000 1.279 38 F CA -0.424 57.521 58.000 -0.092 0.000 0.997 38 F CB 1.365 40.343 39.000 -0.036 0.000 1.397 38 F HN -0.831 7.498 8.300 0.048 0.000 0.502 39 L N -0.420 120.702 121.223 -0.168 0.000 3.592 39 L HA -0.342 3.768 4.340 -0.471 -0.053 0.633 39 L C -1.118 175.893 176.870 0.235 0.000 1.071 39 L CA 0.861 55.572 54.840 -0.215 0.000 1.090 39 L CB -2.268 39.557 42.059 -0.390 0.000 1.328 39 L HN 0.125 8.061 8.230 -0.331 0.095 0.786 40 F N 0.134 120.148 119.950 0.106 0.000 2.471 40 F HA 0.345 4.927 4.527 0.092 0.000 0.365 40 F C -1.213 174.655 175.800 0.112 0.000 1.095 40 F CA -4.594 53.476 58.000 0.117 0.000 1.174 40 F CB -0.191 38.886 39.000 0.130 0.000 1.105 40 F HN -0.573 8.228 8.300 0.836 0.000 0.535 41 P HA 0.176 4.494 4.420 -0.169 0.000 0.226 41 P C -1.676 175.507 177.300 -0.195 0.000 1.832 41 P CA -1.016 62.008 63.100 -0.127 0.000 1.092 41 P CB -1.332 30.350 31.700 -0.031 0.000 1.873 42 I N -1.293 119.039 120.570 -0.396 0.000 2.886 42 I HA 0.058 4.137 4.170 -0.152 0.000 0.299 42 I C -1.138 174.856 176.117 -0.205 0.000 1.044 42 I CA -0.899 60.233 61.300 -0.280 0.000 1.310 42 I CB 1.521 39.320 38.000 -0.336 0.000 1.441 42 I HN -0.649 7.321 8.210 -0.699 -0.180 0.578 43 D N 1.121 121.446 120.400 -0.125 0.000 2.277 43 D HA 0.046 4.622 4.640 -0.107 0.000 0.249 43 D C 0.769 177.004 176.300 -0.108 0.000 1.134 43 D CA -1.427 52.513 54.000 -0.100 0.000 0.863 43 D CB 1.113 41.879 40.800 -0.058 0.000 1.143 43 D HN -0.030 8.285 8.370 -0.092 0.000 0.458 44 I N 5.814 126.312 120.570 -0.120 0.000 2.264 44 I HA -0.424 3.657 4.170 -0.148 0.000 0.248 44 I C 1.491 177.567 176.117 -0.068 0.000 1.111 44 I CA 2.057 63.287 61.300 -0.117 0.000 1.382 44 I CB -0.432 37.493 38.000 -0.124 0.000 1.060 44 I HN 0.596 8.735 8.210 -0.119 0.000 0.418 45 S N -0.597 115.074 115.700 -0.049 0.000 2.500 45 S HA -0.236 4.223 4.470 -0.018 0.000 0.239 45 S C 1.793 176.390 174.600 -0.005 0.000 0.989 45 S CA 2.613 60.799 58.200 -0.023 0.000 0.951 45 S CB -0.182 63.006 63.200 -0.021 0.000 0.759 45 S HN -0.195 8.391 8.310 -0.056 -0.309 0.523 46 L N 0.646 121.866 121.223 -0.006 0.000 2.071 46 L HA -0.000 4.357 4.340 0.029 0.000 0.201 46 L C 0.808 177.711 176.870 0.055 0.000 1.076 46 L CA 3.316 58.170 54.840 0.024 0.000 0.755 46 L CB 0.006 42.078 42.059 0.022 0.000 0.915 46 L HN -0.358 7.673 8.230 -0.027 0.183 0.445 47 V N -3.016 116.925 119.914 0.044 0.000 2.515 47 V HA -0.430 3.809 4.120 0.198 0.000 0.250 47 V C 1.821 177.985 176.094 0.116 0.000 1.058 47 V CA 3.510 65.873 62.300 0.104 0.000 1.064 47 V CB -1.429 30.397 31.823 0.005 0.000 0.675 47 V HN -0.716 7.471 8.190 -0.005 0.000 0.461 48 K N 0.222 120.649 120.400 0.044 0.000 2.063 48 K HA -0.493 3.868 4.320 0.069 0.000 0.208 48 K C 1.429 178.079 176.600 0.084 0.000 1.048 48 K CA 4.000 60.319 56.287 0.054 0.000 0.928 48 K CB -0.023 32.483 32.500 0.010 0.000 0.713 48 K HN 0.273 8.523 8.250 0.000 0.000 0.442 49 R N -3.104 117.437 120.500 0.068 0.000 2.075 49 R HA -0.224 4.150 4.340 0.055 0.000 0.232 49 R C 3.349 179.695 176.300 0.075 0.000 1.126 49 R CA 2.857 58.994 56.100 0.062 0.000 0.963 49 R CB -0.196 30.130 30.300 0.045 0.000 0.858 49 R HN -0.657 7.562 8.270 0.054 0.084 0.435 50 E N -1.763 118.497 120.200 0.099 0.000 2.152 50 E HA -0.164 4.207 4.350 0.036 0.000 0.192 50 E C 1.566 178.169 176.600 0.006 0.000 0.983 50 E CA 2.176 58.621 56.400 0.075 0.000 0.818 50 E CB 0.122 29.901 29.700 0.133 0.000 0.758 50 E HN -0.527 7.902 8.360 0.114 0.000 0.467 51 H N -2.013 117.146 119.070 0.148 0.000 2.488 51 H HA 0.334 5.048 4.556 0.263 0.000 0.294 51 H C -0.014 175.416 175.328 0.171 0.000 1.088 51 H CA -0.514 55.654 56.048 0.200 0.000 1.086 51 H CB 0.060 29.942 29.762 0.200 0.000 1.569 51 H HN -0.099 8.348 8.280 0.278 0.000 0.548 52 D N 0.901 121.405 120.400 0.172 0.000 2.311 52 D HA -0.317 4.383 4.640 0.100 0.000 0.212 52 D C 0.154 176.538 176.300 0.140 0.000 0.972 52 D CA 2.211 56.285 54.000 0.125 0.000 0.887 52 D CB -0.149 40.705 40.800 0.089 0.000 0.915 52 D HN -0.738 7.631 8.370 0.133 0.081 0.497 53 F N -1.388 118.599 119.950 0.061 0.000 2.120 53 F HA -0.250 4.306 4.527 0.049 0.000 0.300 53 F C -0.078 175.786 175.800 0.105 0.000 1.095 53 F CA 1.485 59.526 58.000 0.069 0.000 1.249 53 F CB 0.390 39.424 39.000 0.057 0.000 0.995 53 F HN -0.384 8.048 8.300 0.311 0.054 0.480 54 L N -1.855 119.263 121.223 -0.175 0.000 2.466 54 L HA -0.019 4.022 4.340 -0.499 0.000 0.257 54 L C -0.396 176.405 176.870 -0.114 0.000 1.189 54 L CA -0.598 54.116 54.840 -0.211 0.000 0.813 54 L CB -0.053 42.063 42.059 0.096 0.000 1.118 54 L HN -0.491 7.701 8.230 0.160 0.133 0.471 55 D N 0.169 120.512 120.400 -0.095 0.000 2.361 55 D HA -0.002 4.607 4.640 -0.052 0.000 0.239 55 D C 1.564 177.862 176.300 -0.004 0.000 1.200 55 D CA 0.347 54.320 54.000 -0.045 0.000 0.915 55 D CB 1.073 41.852 40.800 -0.035 0.000 1.170 55 D HN -0.013 8.294 8.370 -0.106 0.000 0.444 56 R N 0.992 121.491 120.500 -0.002 0.000 2.139 56 R HA -0.409 3.934 4.340 0.006 0.000 0.243 56 R C 1.433 177.739 176.300 0.010 0.000 1.145 56 R CA 3.698 59.800 56.100 0.004 0.000 0.976 56 R CB -0.362 29.938 30.300 -0.001 0.000 0.866 56 R HN 0.493 8.758 8.270 -0.009 0.000 0.449 57 D N -0.514 119.895 120.400 0.015 0.000 2.097 57 D HA -0.203 4.451 4.640 0.025 0.000 0.197 57 D C 1.968 178.305 176.300 0.061 0.000 0.984 57 D CA 3.293 57.312 54.000 0.031 0.000 0.826 57 D CB -0.537 40.281 40.800 0.029 0.000 0.973 57 D HN 0.243 8.600 8.370 0.008 0.018 0.460 58 A N -0.065 122.797 122.820 0.071 0.000 1.902 58 A HA -0.158 4.269 4.320 0.179 0.000 0.217 58 A C 2.438 180.090 177.584 0.112 0.000 1.181 58 A CA 2.796 54.910 52.037 0.128 0.000 0.623 58 A CB -0.745 18.329 19.000 0.124 0.000 0.818 58 A HN 0.010 8.187 8.150 0.045 0.000 0.443 59 I N -1.575 119.026 120.570 0.052 0.000 2.315 59 I HA -0.408 3.749 4.170 -0.023 0.000 0.248 59 I C 2.017 178.117 176.117 -0.029 0.000 1.117 59 I CA 2.396 63.697 61.300 0.001 0.000 1.404 59 I CB -0.791 37.211 38.000 0.003 0.000 1.071 59 I HN 0.346 8.584 8.210 0.046 0.000 0.419 60 E N -0.315 119.877 120.200 -0.013 0.000 2.106 60 E HA -0.338 3.973 4.350 -0.065 0.000 0.192 60 E C 2.432 178.998 176.600 -0.057 0.000 0.984 60 E CA 3.633 60.009 56.400 -0.039 0.000 0.806 60 E CB -0.143 29.543 29.700 -0.023 0.000 0.750 60 E HN 0.243 8.498 8.360 0.006 0.109 0.458 61 A N -0.159 122.670 122.820 0.016 0.000 1.873 61 A HA -0.266 4.022 4.320 -0.054 0.000 0.215 61 A C 1.836 179.333 177.584 -0.145 0.000 1.186 61 A CA 3.182 55.244 52.037 0.042 0.000 0.616 61 A CB -0.351 18.839 19.000 0.316 0.000 0.823 61 A HN 0.211 8.398 8.150 0.062 0.000 0.442 62 L N -1.935 119.319 121.223 0.053 0.000 2.017 62 L HA -0.255 4.101 4.340 0.026 0.000 0.208 62 L C 1.255 177.952 176.870 -0.289 0.000 1.073 62 L CA 2.429 57.227 54.840 -0.070 0.000 0.745 62 L CB -0.504 41.487 42.059 -0.113 0.000 0.894 62 L HN 0.020 8.336 8.230 0.143 0.000 0.432 63 C N -1.863 117.295 119.300 -0.236 0.000 2.403 63 C HA -0.578 3.727 4.460 -0.259 0.000 0.277 63 C C 1.703 176.535 174.990 -0.264 0.000 1.248 63 C CA 4.177 63.054 59.018 -0.234 0.000 1.762 63 C CB -0.659 26.984 27.740 -0.162 0.000 2.014 63 C HN 0.505 8.517 8.230 -0.164 0.120 0.486 64 R N -1.009 119.307 120.500 -0.306 0.000 2.091 64 R HA -0.367 3.825 4.340 -0.248 0.000 0.238 64 R C 2.081 178.144 176.300 -0.394 0.000 1.136 64 R CA 3.724 59.623 56.100 -0.335 0.000 0.959 64 R CB -0.298 29.784 30.300 -0.364 0.000 0.856 64 R HN -0.088 7.918 8.270 -0.285 0.092 0.437 65 R N -1.196 118.986 120.500 -0.530 0.000 2.055 65 R HA -0.176 3.932 4.340 -0.387 0.000 0.226 65 R C 2.337 178.457 176.300 -0.299 0.000 1.135 65 R CA 2.520 58.361 56.100 -0.433 0.000 0.959 65 R CB -0.542 29.477 30.300 -0.469 0.000 0.854 65 R HN -0.661 7.217 8.270 -0.653 0.000 0.431 66 L N -0.721 120.322 121.223 -0.299 0.000 2.012 66 L HA -0.408 3.808 4.340 -0.206 0.000 0.210 66 L C 1.658 178.377 176.870 -0.251 0.000 1.073 66 L CA 3.642 58.314 54.840 -0.280 0.000 0.748 66 L CB -0.659 41.161 42.059 -0.399 0.000 0.891 66 L HN 0.570 8.595 8.230 -0.343 0.000 0.431 67 N N -1.847 116.712 118.700 -0.234 0.000 2.069 67 N HA -0.371 4.263 4.740 -0.177 0.000 0.191 67 N C 2.027 177.441 175.510 -0.159 0.000 1.031 67 N CA 3.526 56.465 53.050 -0.184 0.000 0.852 67 N CB -0.300 38.089 38.487 -0.163 0.000 1.018 67 N HN 0.540 8.644 8.380 -0.250 0.126 0.423 68 T N 2.677 117.123 114.554 -0.181 0.000 2.720 68 T HA -0.329 3.948 4.350 -0.121 0.000 0.268 68 T C 1.816 176.420 174.700 -0.160 0.000 1.037 68 T CA 4.812 66.814 62.100 -0.163 0.000 1.144 68 T CB -0.200 68.550 68.868 -0.196 0.000 0.864 68 T HN -0.690 7.422 8.240 -0.214 0.000 0.444 69 L N 0.724 121.812 121.223 -0.225 0.000 2.005 69 L HA -0.475 3.567 4.340 -0.497 0.000 0.207 69 L C 1.904 178.827 176.870 0.088 0.000 1.072 69 L CA 3.706 58.400 54.840 -0.243 0.000 0.744 69 L CB -0.599 41.293 42.059 -0.278 0.000 0.895 69 L HN 0.434 8.522 8.230 -0.238 0.000 0.433 70 N N -1.459 117.199 118.700 -0.069 0.000 2.272 70 N HA -0.267 4.562 4.740 -0.133 -0.169 0.185 70 N C 2.515 178.003 175.510 -0.038 0.000 1.014 70 N CA 2.424 55.403 53.050 -0.119 0.000 0.870 70 N CB -0.680 37.666 38.487 -0.234 0.000 0.975 70 N HN 0.516 8.690 8.380 -0.155 0.112 0.433 71 K N 1.408 121.792 120.400 -0.027 0.000 1.991 71 K HA -0.241 4.067 4.320 -0.020 0.000 0.207 71 K C 1.500 178.126 176.600 0.044 0.000 1.045 71 K CA 3.401 59.683 56.287 -0.009 0.000 0.937 71 K CB -0.126 32.353 32.500 -0.035 0.000 0.720 71 K HN 0.078 8.173 8.250 -0.056 0.121 0.438 72 C N -1.589 117.773 119.300 0.103 0.000 2.419 72 C HA -0.305 4.215 4.460 0.100 0.000 0.281 72 C C 1.097 176.186 174.990 0.165 0.000 1.336 72 C CA 2.863 61.978 59.018 0.163 0.000 1.770 72 C CB -0.092 27.809 27.740 0.269 0.000 1.929 72 C HN -0.433 7.851 8.230 0.090 0.000 0.509 73 A N -1.807 121.130 122.820 0.194 0.000 1.902 73 A HA -0.172 4.264 4.320 0.096 -0.059 0.217 73 A C 1.498 179.122 177.584 0.067 0.000 1.181 73 A CA 2.736 54.849 52.037 0.126 0.000 0.623 73 A CB 0.010 19.098 19.000 0.146 0.000 0.818 73 A HN -0.046 8.239 8.150 0.247 0.013 0.443 74 V N -6.101 113.837 119.914 0.040 0.000 2.951 74 V HA -0.153 3.981 4.120 0.023 0.000 0.255 74 V C 0.719 176.828 176.094 0.025 0.000 1.088 74 V CA 1.876 64.189 62.300 0.022 0.000 1.109 74 V CB -0.016 31.808 31.823 0.001 0.000 0.724 74 V HN -0.596 7.616 8.190 0.036 0.000 0.471 75 M N -0.613 119.007 119.600 0.034 0.000 2.655 75 M HA 0.044 4.537 4.480 0.022 0.000 0.311 75 M C -1.440 174.881 176.300 0.035 0.000 1.229 75 M CA -0.219 55.098 55.300 0.029 0.000 0.972 75 M CB -0.058 32.556 32.600 0.023 0.000 1.366 75 M HN -0.323 7.910 8.290 0.043 0.083 0.500 76 K N 0.000 120.423 120.400 0.039 0.000 2.780 76 K HA 0.000 4.343 4.320 0.038 0.000 0.191 76 K CA 0.000 56.307 56.287 0.033 0.000 0.838 76 K CB 0.000 32.517 32.500 0.028 0.000 1.064 76 K HN 0.000 8.200 8.250 0.043 0.076 0.543