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 2hoa_1_A DATA FIRST_RESID 0 DATA SEQUENCE MRKRGRQTYT RYQTLELEKE FHFNRYLTRR RRIEIAHALS LTERQIKIWF DATA SEQUENCE QNRRMKWKKE NKTKGEPG 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 0 M HA 0.000 4.479 4.480 -0.002 0.000 0.227 0 M C 0.000 176.299 176.300 -0.002 0.000 1.140 0 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 0 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 1 R N -0.322 120.176 120.500 -0.002 0.000 4.282 1 R HA 0.120 4.459 4.340 -0.001 0.000 0.093 1 R C -0.946 175.353 176.300 -0.002 0.000 0.657 1 R CA -0.531 55.568 56.100 -0.002 0.000 0.538 1 R CB 0.294 30.592 30.300 -0.002 0.000 0.704 1 R HN -0.094 8.175 8.270 -0.003 0.000 0.349 2 K N 1.157 121.554 120.400 -0.004 0.000 4.387 2 K HA -0.183 4.133 4.320 -0.008 0.000 0.290 2 K C -0.161 176.437 176.600 -0.003 0.000 0.936 2 K CA -0.043 56.240 56.287 -0.006 0.000 0.890 2 K CB -0.682 31.814 32.500 -0.006 0.000 1.617 2 K HN 0.274 8.521 8.250 -0.005 0.000 0.437 3 R N -0.920 119.579 120.500 -0.002 0.000 2.115 3 R HA -0.150 4.192 4.340 0.003 0.000 0.230 3 R C 0.139 176.440 176.300 0.003 0.000 1.111 3 R CA 0.545 56.646 56.100 0.002 0.000 0.976 3 R CB 0.482 30.784 30.300 0.004 0.000 0.870 3 R HN 0.095 8.362 8.270 -0.004 0.000 0.445 4 G N -4.611 104.188 108.800 -0.002 0.000 2.489 4 G HA2 0.180 4.141 3.960 0.000 0.000 0.305 4 G HA3 0.180 4.301 3.960 0.005 -0.158 0.305 4 G C -2.215 172.677 174.900 -0.013 0.000 1.311 4 G CA -0.384 44.715 45.100 -0.002 0.000 0.813 4 G HN -0.502 7.784 8.290 -0.007 0.000 0.480 5 R N -1.445 119.047 120.500 -0.014 0.000 2.831 5 R HA 0.120 4.438 4.340 -0.035 0.000 0.337 5 R C -0.739 175.529 176.300 -0.054 0.000 1.200 5 R CA -0.345 55.738 56.100 -0.029 0.000 1.088 5 R CB -0.573 29.717 30.300 -0.017 0.000 1.397 5 R HN 0.242 8.510 8.270 -0.003 0.000 0.581 6 Q N -0.904 118.853 119.800 -0.072 0.000 2.337 6 Q HA 0.226 4.452 4.340 -0.191 0.000 0.266 6 Q C 0.159 176.004 176.000 -0.259 0.000 1.023 6 Q CA -0.420 55.296 55.803 -0.145 0.000 0.829 6 Q CB 1.131 29.863 28.738 -0.010 0.000 1.306 6 Q HN -0.385 7.779 8.270 -0.051 0.075 0.449 7 T N 2.516 116.723 114.554 -0.579 0.000 3.107 7 T HA 0.086 4.287 4.350 -0.248 0.000 0.249 7 T C -0.594 173.873 174.700 -0.388 0.000 1.096 7 T CA 0.433 62.242 62.100 -0.485 0.000 1.012 7 T CB 0.167 68.758 68.868 -0.462 0.000 0.977 7 T HN 0.190 7.869 8.240 -0.935 0.000 0.527 8 Y N -1.013 119.315 120.300 0.046 0.000 2.545 8 Y HA 0.299 5.002 4.550 -0.004 -0.155 0.324 8 Y C -0.016 175.891 175.900 0.012 0.000 1.220 8 Y CA -1.705 56.406 58.100 0.018 0.000 1.290 8 Y CB 2.040 40.519 38.460 0.031 0.000 1.355 8 Y HN -0.643 7.277 8.280 -0.476 0.074 0.516 9 T N 0.095 114.744 114.554 0.159 0.000 2.916 9 T HA 0.278 4.683 4.350 0.091 0.000 0.292 9 T C 0.533 175.284 174.700 0.084 0.000 1.064 9 T CA -1.724 60.437 62.100 0.101 0.000 1.011 9 T CB 3.054 71.976 68.868 0.091 0.000 1.152 9 T HN -0.017 8.315 8.240 0.154 0.000 0.510 10 R N 3.937 124.488 120.500 0.085 0.000 2.132 10 R HA -0.363 4.013 4.340 0.060 0.000 0.233 10 R C 1.574 177.917 176.300 0.073 0.000 1.125 10 R CA 4.202 60.347 56.100 0.076 0.000 0.914 10 R CB -0.320 30.027 30.300 0.079 0.000 0.845 10 R HN 0.548 8.867 8.270 0.082 0.000 0.431 11 Y N -0.384 119.900 120.300 -0.026 0.000 2.053 11 Y HA -0.403 4.125 4.550 -0.037 0.000 0.277 11 Y C 1.856 177.710 175.900 -0.076 0.000 1.159 11 Y CA 2.953 61.029 58.100 -0.040 0.000 1.125 11 Y CB -1.003 37.441 38.460 -0.027 0.000 0.969 11 Y HN 0.112 8.530 8.280 0.230 0.000 0.492 12 Q N -2.151 117.575 119.800 -0.123 0.000 2.047 12 Q HA -0.527 3.610 4.340 -0.340 0.000 0.211 12 Q C 2.559 178.318 176.000 -0.402 0.000 1.005 12 Q CA 3.745 59.395 55.803 -0.255 0.000 0.866 12 Q CB -0.362 28.321 28.738 -0.092 0.000 0.938 12 Q HN 0.307 8.641 8.270 0.106 0.000 0.414 13 T N 2.116 116.485 114.554 -0.310 0.000 2.746 13 T HA -0.371 3.503 4.350 -0.793 0.000 0.267 13 T C 2.071 176.577 174.700 -0.323 0.000 1.039 13 T CA 4.378 66.242 62.100 -0.394 0.000 1.142 13 T CB -0.347 68.459 68.868 -0.103 0.000 0.866 13 T HN 0.187 8.231 8.240 -0.148 0.107 0.444 14 L N 1.684 122.780 121.223 -0.211 0.000 1.971 14 L HA -0.479 3.793 4.340 -0.113 0.000 0.215 14 L C 1.809 178.539 176.870 -0.233 0.000 1.072 14 L CA 4.726 59.464 54.840 -0.170 0.000 0.758 14 L CB -0.398 41.598 42.059 -0.106 0.000 0.889 14 L HN 0.491 8.435 8.230 -0.169 0.184 0.433 15 E N -1.584 118.405 120.200 -0.353 0.000 2.085 15 E HA -0.385 3.837 4.350 -0.214 0.000 0.194 15 E C 2.716 179.167 176.600 -0.248 0.000 0.994 15 E CA 3.576 59.792 56.400 -0.306 0.000 0.801 15 E CB -0.468 28.987 29.700 -0.408 0.000 0.743 15 E HN -0.057 8.021 8.360 -0.469 0.000 0.453 16 L N -0.930 120.021 121.223 -0.453 0.000 2.093 16 L HA -0.361 3.813 4.340 -0.277 0.000 0.208 16 L C 2.130 178.782 176.870 -0.363 0.000 1.085 16 L CA 3.225 57.677 54.840 -0.647 0.000 0.755 16 L CB -0.282 40.766 42.059 -1.685 0.000 0.904 16 L HN 0.279 8.117 8.230 -0.548 0.063 0.435 17 E N -0.042 120.034 120.200 -0.207 0.000 2.028 17 E HA -0.413 4.146 4.350 0.349 0.000 0.191 17 E C 1.936 178.574 176.600 0.064 0.000 0.988 17 E CA 3.169 59.618 56.400 0.081 0.000 0.799 17 E CB -0.159 29.546 29.700 0.009 0.000 0.755 17 E HN 0.357 8.323 8.360 -0.339 0.191 0.447 18 K N 0.133 120.537 120.400 0.005 0.000 2.034 18 K HA -0.416 3.962 4.320 0.096 0.000 0.214 18 K C 2.453 179.185 176.600 0.220 0.000 1.051 18 K CA 3.698 60.036 56.287 0.084 0.000 0.931 18 K CB -0.179 32.337 32.500 0.026 0.000 0.715 18 K HN 0.211 8.424 8.250 -0.062 0.000 0.446 19 E N -1.056 119.282 120.200 0.231 0.000 2.077 19 E HA -0.301 4.307 4.350 0.430 0.000 0.193 19 E C 2.080 179.011 176.600 0.551 0.000 0.989 19 E CA 2.745 59.400 56.400 0.424 0.000 0.800 19 E CB -0.410 29.550 29.700 0.432 0.000 0.746 19 E HN -0.055 8.264 8.360 0.117 0.111 0.452 20 F N 0.637 120.741 119.950 0.257 0.000 2.134 20 F HA -0.165 4.700 4.527 0.244 -0.191 0.299 20 F C 1.446 177.318 175.800 0.119 0.000 1.097 20 F CA 2.934 60.997 58.000 0.105 0.000 1.264 20 F CB 0.112 39.028 39.000 -0.139 0.000 1.001 20 F HN 0.057 8.479 8.300 0.389 0.112 0.479 21 H N -2.204 116.809 119.070 -0.095 0.000 2.456 21 H HA -0.286 4.023 4.556 -0.411 0.000 0.296 21 H C 1.521 176.770 175.328 -0.130 0.000 1.079 21 H CA 2.171 58.110 56.048 -0.181 0.000 1.322 21 H CB 0.648 30.411 29.762 0.001 0.000 1.388 21 H HN 0.169 8.503 8.280 0.394 0.183 0.538 22 F N -0.455 119.498 119.950 0.005 0.000 2.270 22 F HA -0.016 4.491 4.527 -0.034 0.000 0.295 22 F C -0.830 174.936 175.800 -0.058 0.000 1.087 22 F CA 1.350 59.342 58.000 -0.013 0.000 1.365 22 F CB 1.543 40.568 39.000 0.042 0.000 1.056 22 F HN -0.088 8.181 8.300 0.327 0.227 0.506 23 N N -3.541 114.891 118.700 -0.447 0.000 2.516 23 N HA 0.140 4.547 4.740 -0.555 0.000 0.268 23 N C -1.444 173.971 175.510 -0.159 0.000 1.096 23 N CA 0.397 53.167 53.050 -0.466 0.000 0.954 23 N CB 2.362 40.528 38.487 -0.534 0.000 1.676 23 N HN -0.136 8.028 8.380 -0.061 0.179 0.490 24 R N -0.287 120.071 120.500 -0.237 0.000 2.313 24 R HA -0.019 4.276 4.340 -0.075 0.000 0.199 24 R C -1.837 174.499 176.300 0.061 0.000 0.958 24 R CA 0.976 56.996 56.100 -0.133 0.000 1.047 24 R CB 0.332 30.427 30.300 -0.341 0.000 0.955 24 R HN 0.466 8.560 8.270 -0.294 0.000 0.481 25 Y N -4.082 116.268 120.300 0.083 0.000 2.581 25 Y HA 0.236 4.836 4.550 0.085 0.000 0.337 25 Y C -1.680 174.158 175.900 -0.104 0.000 1.108 25 Y CA -0.851 57.262 58.100 0.022 0.000 1.033 25 Y CB 3.275 41.730 38.460 -0.009 0.000 1.318 25 Y HN -0.658 7.622 8.280 0.143 0.085 0.459 26 L N 0.632 121.875 121.223 0.034 0.000 2.472 26 L HA 0.397 4.716 4.340 -0.036 0.000 0.260 26 L C -1.153 175.684 176.870 -0.055 0.000 0.963 26 L CA -1.049 53.729 54.840 -0.104 0.000 0.829 26 L CB 4.306 46.142 42.059 -0.372 0.000 1.348 26 L HN -0.023 8.308 8.230 0.169 0.000 0.408 27 T N 0.048 114.576 114.554 -0.044 0.000 2.847 27 T HA 0.240 4.568 4.350 -0.036 0.000 0.279 27 T C 0.733 175.409 174.700 -0.041 0.000 0.984 27 T CA -1.305 60.772 62.100 -0.039 0.000 0.988 27 T CB 1.736 70.584 68.868 -0.034 0.000 1.040 27 T HN 0.016 8.237 8.240 -0.033 0.000 0.528 28 R N 1.681 122.162 120.500 -0.031 0.000 2.115 28 R HA -0.409 3.913 4.340 -0.030 0.000 0.239 28 R C 1.803 178.083 176.300 -0.033 0.000 1.133 28 R CA 4.768 60.850 56.100 -0.030 0.000 0.935 28 R CB -0.206 30.080 30.300 -0.023 0.000 0.853 28 R HN 0.646 8.899 8.270 -0.029 0.000 0.433 29 R N -1.688 118.797 120.500 -0.025 0.000 2.096 29 R HA -0.296 4.031 4.340 -0.022 0.000 0.240 29 R C 2.609 178.898 176.300 -0.017 0.000 1.139 29 R CA 3.025 59.114 56.100 -0.019 0.000 0.952 29 R CB -0.887 29.408 30.300 -0.009 0.000 0.854 29 R HN 0.218 8.475 8.270 -0.022 0.000 0.436 30 R N -1.231 119.258 120.500 -0.019 0.000 2.073 30 R HA -0.239 4.098 4.340 -0.004 0.000 0.234 30 R C 2.400 178.677 176.300 -0.038 0.000 1.134 30 R CA 2.406 58.495 56.100 -0.018 0.000 0.952 30 R CB -0.524 29.771 30.300 -0.009 0.000 0.850 30 R HN -0.681 7.566 8.270 -0.021 0.011 0.433 31 R N -0.146 120.316 120.500 -0.064 0.000 2.083 31 R HA -0.278 4.006 4.340 -0.093 0.000 0.237 31 R C 2.590 178.863 176.300 -0.046 0.000 1.137 31 R CA 3.590 59.647 56.100 -0.072 0.000 0.951 31 R CB -0.238 30.017 30.300 -0.075 0.000 0.851 31 R HN 0.044 8.276 8.270 -0.063 0.000 0.434 32 I N -1.041 119.498 120.570 -0.052 0.000 2.151 32 I HA -0.580 3.529 4.170 -0.101 0.000 0.243 32 I C 1.376 177.464 176.117 -0.048 0.000 1.080 32 I CA 4.440 65.690 61.300 -0.083 0.000 1.339 32 I CB -0.450 37.486 38.000 -0.105 0.000 1.039 32 I HN 0.479 8.659 8.210 -0.049 0.000 0.409 33 E N 1.034 121.234 120.200 0.001 0.000 2.049 33 E HA -0.383 4.042 4.350 0.125 0.000 0.198 33 E C 2.560 179.192 176.600 0.053 0.000 1.007 33 E CA 3.206 59.639 56.400 0.055 0.000 0.809 33 E CB -0.229 29.490 29.700 0.033 0.000 0.749 33 E HN -0.151 8.135 8.360 -0.011 0.067 0.450 34 I N 0.842 121.421 120.570 0.013 0.000 2.151 34 I HA -0.550 3.622 4.170 0.003 0.000 0.243 34 I C 1.746 177.875 176.117 0.021 0.000 1.080 34 I CA 3.849 65.153 61.300 0.007 0.000 1.339 34 I CB -0.200 37.800 38.000 -0.000 0.000 1.039 34 I HN 0.201 8.409 8.210 -0.004 0.000 0.409 35 A N -1.688 121.141 122.820 0.014 0.000 1.972 35 A HA -0.360 3.973 4.320 0.022 0.000 0.219 35 A C 2.384 180.016 177.584 0.079 0.000 1.169 35 A CA 3.129 55.177 52.037 0.019 0.000 0.635 35 A CB -1.123 17.864 19.000 -0.022 0.000 0.810 35 A HN 0.347 8.309 8.150 -0.004 0.185 0.446 36 H N -1.149 117.923 119.070 0.003 0.000 2.395 36 H HA -0.236 4.327 4.556 0.010 0.000 0.299 36 H C 1.999 177.334 175.328 0.013 0.000 1.070 36 H CA 2.233 58.285 56.048 0.007 0.000 1.356 36 H CB 0.541 30.304 29.762 0.002 0.000 1.401 36 H HN 0.296 8.425 8.280 0.129 0.228 0.524 37 A N -1.824 121.074 122.820 0.129 0.000 2.072 37 A HA -0.109 4.250 4.320 0.065 0.000 0.216 37 A C 0.154 177.790 177.584 0.088 0.000 1.156 37 A CA 1.990 54.072 52.037 0.076 0.000 0.701 37 A CB 0.578 19.602 19.000 0.040 0.000 0.816 37 A HN 0.290 8.432 8.150 0.125 0.084 0.458 38 L N -3.326 117.941 121.223 0.073 0.000 2.803 38 L HA 0.173 4.585 4.340 0.120 0.000 0.246 38 L C -0.115 176.804 176.870 0.082 0.000 1.100 38 L CA 0.003 54.880 54.840 0.061 0.000 0.919 38 L CB 2.128 44.166 42.059 -0.034 0.000 1.285 38 L HN 0.046 8.196 8.230 0.066 0.119 0.522 39 S N -0.958 114.789 115.700 0.078 0.000 3.877 39 S HA -0.344 4.259 4.470 0.081 -0.084 0.520 39 S C -1.389 173.244 174.600 0.056 0.000 0.778 39 S CA 1.114 59.358 58.200 0.074 0.000 1.362 39 S CB -1.063 62.183 63.200 0.076 0.000 0.850 39 S HN -0.167 8.074 8.310 0.083 0.119 0.695 40 L N 1.249 122.499 121.223 0.044 0.000 2.485 40 L HA 0.429 4.798 4.340 0.049 0.000 0.245 40 L C -1.844 175.046 176.870 0.033 0.000 1.137 40 L CA -1.563 53.302 54.840 0.042 0.000 0.954 40 L CB 3.639 45.720 42.059 0.037 0.000 1.560 40 L HN -0.684 7.570 8.230 0.040 0.000 0.403 41 T N -3.204 111.375 114.554 0.042 0.000 2.829 41 T HA 0.271 4.630 4.350 0.015 0.000 0.280 41 T C 0.247 174.972 174.700 0.042 0.000 0.999 41 T CA -1.622 60.498 62.100 0.034 0.000 0.983 41 T CB 1.839 70.732 68.868 0.042 0.000 0.968 41 T HN -0.153 8.123 8.240 0.059 0.000 0.446 42 E N 4.570 124.784 120.200 0.022 0.000 2.187 42 E HA -0.555 3.808 4.350 0.021 0.000 0.199 42 E C 2.119 178.752 176.600 0.054 0.000 1.004 42 E CA 4.665 61.080 56.400 0.025 0.000 0.813 42 E CB -0.229 29.473 29.700 0.004 0.000 0.736 42 E HN 0.769 9.132 8.360 0.004 0.000 0.468 43 R N -1.266 119.269 120.500 0.060 0.000 2.064 43 R HA -0.298 4.087 4.340 0.074 0.000 0.228 43 R C 1.684 178.053 176.300 0.115 0.000 1.144 43 R CA 3.219 59.365 56.100 0.077 0.000 0.932 43 R CB -0.519 29.820 30.300 0.064 0.000 0.833 43 R HN 0.159 8.427 8.270 0.048 0.031 0.429 44 Q N -1.217 118.659 119.800 0.127 0.000 2.077 44 Q HA -0.295 4.169 4.340 0.208 0.000 0.206 44 Q C 2.658 178.790 176.000 0.221 0.000 0.989 44 Q CA 3.203 59.120 55.803 0.189 0.000 0.853 44 Q CB -0.147 28.701 28.738 0.185 0.000 0.907 44 Q HN -0.598 7.733 8.270 0.101 0.000 0.418 45 I N -1.127 119.546 120.570 0.172 0.000 2.163 45 I HA -0.541 3.751 4.170 0.202 0.000 0.243 45 I C 1.574 177.879 176.117 0.314 0.000 1.085 45 I CA 4.554 65.980 61.300 0.211 0.000 1.347 45 I CB -0.548 37.532 38.000 0.134 0.000 1.044 45 I HN 0.378 8.666 8.210 0.129 0.000 0.408 46 K N 0.187 120.713 120.400 0.210 0.000 2.032 46 K HA -0.287 4.179 4.320 0.244 0.000 0.209 46 K C 2.417 179.153 176.600 0.227 0.000 1.048 46 K CA 2.640 59.052 56.287 0.208 0.000 0.927 46 K CB -0.755 31.819 32.500 0.125 0.000 0.712 46 K HN -0.513 7.643 8.250 0.149 0.184 0.441 47 I N -0.960 119.724 120.570 0.190 0.000 2.127 47 I HA -0.430 3.804 4.170 0.107 0.000 0.241 47 I C 1.963 178.161 176.117 0.135 0.000 1.075 47 I CA 2.189 63.580 61.300 0.152 0.000 1.334 47 I CB -1.494 36.603 38.000 0.162 0.000 1.040 47 I HN 0.147 8.467 8.210 0.182 0.000 0.405 48 W N 1.173 122.455 121.300 -0.030 0.000 2.333 48 W HA -0.460 4.047 4.660 -0.255 0.000 0.316 48 W C 2.016 178.385 176.519 -0.250 0.000 1.215 48 W CA 4.570 61.774 57.345 -0.236 0.000 1.278 48 W CB -0.115 29.061 29.460 -0.474 0.000 1.154 48 W HN 0.225 8.604 8.180 0.332 0.000 0.486 49 F N -1.071 119.026 119.950 0.244 0.000 2.091 49 F HA -0.684 3.926 4.527 0.139 0.000 0.299 49 F C 2.222 177.908 175.800 -0.188 0.000 1.103 49 F CA 5.280 63.334 58.000 0.091 0.000 1.228 49 F CB -0.207 38.894 39.000 0.168 0.000 0.984 49 F HN 0.493 9.163 8.300 0.617 0.000 0.477 50 Q N -1.779 118.043 119.800 0.036 0.000 2.045 50 Q HA -0.560 3.756 4.340 -0.041 0.000 0.206 50 Q C 2.580 178.462 176.000 -0.196 0.000 0.991 50 Q CA 3.762 59.534 55.803 -0.051 0.000 0.851 50 Q CB -0.158 28.588 28.738 0.014 0.000 0.911 50 Q HN 0.486 8.660 8.270 0.148 0.186 0.418 51 N N -0.695 117.833 118.700 -0.286 0.000 2.166 51 N HA -0.297 4.293 4.740 -0.250 0.000 0.186 51 N C 2.345 177.506 175.510 -0.581 0.000 1.019 51 N CA 2.965 55.786 53.050 -0.382 0.000 0.856 51 N CB -0.386 37.859 38.487 -0.402 0.000 0.993 51 N HN 0.141 8.381 8.380 -0.233 0.000 0.426 52 R N 0.158 120.089 120.500 -0.947 0.000 2.082 52 R HA -0.312 3.320 4.340 -1.179 0.000 0.234 52 R C 2.399 178.173 176.300 -0.877 0.000 1.136 52 R CA 2.978 58.307 56.100 -1.285 0.000 0.935 52 R CB -0.347 28.732 30.300 -2.035 0.000 0.842 52 R HN 0.382 7.863 8.270 -1.004 0.187 0.430 53 R N -2.472 117.686 120.500 -0.570 0.000 2.189 53 R HA -0.162 4.279 4.340 0.169 0.000 0.218 53 R C 2.440 178.741 176.300 0.001 0.000 1.074 53 R CA 2.164 58.225 56.100 -0.065 0.000 0.991 53 R CB -0.888 29.448 30.300 0.059 0.000 0.883 53 R HN -0.249 7.683 8.270 -0.563 0.000 0.457 54 M N 1.773 121.302 119.600 -0.118 0.000 2.065 54 M HA -0.446 4.016 4.480 -0.030 0.000 0.259 54 M C 1.558 177.831 176.300 -0.046 0.000 1.069 54 M CA 4.341 59.598 55.300 -0.072 0.000 1.110 54 M CB -0.067 32.466 32.600 -0.111 0.000 1.328 54 M HN 0.274 8.320 8.290 -0.220 0.112 0.405 55 K N -1.314 119.029 120.400 -0.094 0.000 2.026 55 K HA -0.378 3.904 4.320 -0.062 0.000 0.208 55 K C 1.980 178.592 176.600 0.020 0.000 1.048 55 K CA 3.421 59.670 56.287 -0.063 0.000 0.929 55 K CB -0.091 32.339 32.500 -0.116 0.000 0.713 55 K HN -0.295 7.844 8.250 -0.185 0.000 0.439 56 W N -0.600 120.642 121.300 -0.096 0.000 2.289 56 W HA -0.427 4.245 4.660 0.020 0.000 0.331 56 W C 1.991 178.510 176.519 -0.001 0.000 1.283 56 W CA 4.606 61.955 57.345 0.007 0.000 1.252 56 W CB -0.056 29.493 29.460 0.148 0.000 1.153 56 W HN -0.291 7.986 8.180 0.162 0.000 0.467 57 K N -3.868 116.628 120.400 0.160 0.000 2.360 57 K HA -0.211 4.245 4.320 -0.022 -0.150 0.201 57 K C 1.491 178.071 176.600 -0.034 0.000 1.046 57 K CA 1.982 58.294 56.287 0.042 0.000 0.945 57 K CB -0.132 32.423 32.500 0.092 0.000 0.750 57 K HN 0.082 8.378 8.250 0.255 0.107 0.464 58 K N -3.162 117.215 120.400 -0.039 0.000 2.374 58 K HA 0.011 4.300 4.320 -0.053 0.000 0.196 58 K C 0.110 176.658 176.600 -0.087 0.000 1.023 58 K CA 0.792 57.045 56.287 -0.056 0.000 1.103 58 K CB 0.572 33.046 32.500 -0.042 0.000 0.848 58 K HN -0.475 7.594 8.250 -0.017 0.171 0.528 59 E N -3.661 116.457 120.200 -0.138 0.000 2.676 59 E HA 0.160 4.432 4.350 -0.130 0.000 0.225 59 E C -0.270 176.162 176.600 -0.279 0.000 0.944 59 E CA -0.524 55.774 56.400 -0.171 0.000 1.156 59 E CB 1.871 31.492 29.700 -0.132 0.000 1.117 59 E HN -0.066 8.013 8.360 -0.150 0.190 0.523 60 N N 3.722 122.207 118.700 -0.357 0.000 3.103 60 N HA -0.100 4.337 4.740 -0.506 0.000 0.305 60 N C -0.964 174.402 175.510 -0.240 0.000 1.232 60 N CA 0.647 53.443 53.050 -0.424 0.000 1.190 60 N CB -0.826 37.351 38.487 -0.518 0.000 1.461 60 N HN -0.044 8.145 8.380 -0.319 0.000 0.538 61 K N 0.341 120.628 120.400 -0.187 0.000 3.156 61 K HA -0.440 3.817 4.320 -0.105 0.000 0.266 61 K C -1.315 175.228 176.600 -0.096 0.000 0.966 61 K CA 1.682 57.895 56.287 -0.124 0.000 0.719 61 K CB -1.435 30.996 32.500 -0.115 0.000 1.333 61 K HN 0.073 8.127 8.250 -0.203 0.074 0.468 62 T N -4.223 110.276 114.554 -0.092 0.000 3.336 62 T HA 0.011 4.326 4.350 -0.059 0.000 0.273 62 T C -0.448 174.218 174.700 -0.056 0.000 0.932 62 T CA 0.461 62.519 62.100 -0.070 0.000 0.995 62 T CB 0.601 69.424 68.868 -0.076 0.000 1.213 62 T HN -0.094 8.083 8.240 -0.104 0.000 0.502 63 K N 2.427 122.791 120.400 -0.061 0.000 2.234 63 K HA -0.106 4.189 4.320 -0.041 0.000 0.251 63 K C -0.062 176.512 176.600 -0.043 0.000 1.011 63 K CA -0.090 56.168 56.287 -0.049 0.000 0.889 63 K CB -0.583 31.886 32.500 -0.052 0.000 1.011 63 K HN -0.450 7.754 8.250 -0.077 0.000 0.505 64 G N -1.224 107.556 108.800 -0.034 0.000 2.788 64 G HA2 -0.165 3.779 3.960 -0.026 0.000 0.249 64 G HA3 -0.165 3.776 3.960 -0.032 0.000 0.249 64 G C -1.031 173.853 174.900 -0.027 0.000 1.008 64 G CA -0.592 44.490 45.100 -0.030 0.000 1.220 64 G HN -0.233 8.038 8.290 -0.031 0.000 0.506 65 E N 2.822 123.009 120.200 -0.022 0.000 1.986 65 E HA 0.145 4.483 4.350 -0.020 0.000 0.264 65 E C -0.620 175.970 176.600 -0.017 0.000 1.023 65 E CA -2.562 53.827 56.400 -0.019 0.000 0.834 65 E CB 0.447 30.137 29.700 -0.017 0.000 1.111 65 E HN 0.058 8.405 8.360 -0.022 0.000 0.417 66 P HA 0.152 4.564 4.420 -0.013 0.000 0.237 66 P C -0.435 176.858 177.300 -0.012 0.000 1.178 66 P CA 0.421 63.513 63.100 -0.014 0.000 0.766 66 P CB 0.797 32.488 31.700 -0.014 0.000 0.876 67 G N 0.000 108.793 108.800 -0.012 0.000 0.000 67 G HA2 0.000 nan 3.960 nan 0.000 0.000 67 G HA3 0.000 3.954 3.960 -0.010 0.000 0.000 67 G CA 0.000 45.093 45.100 -0.011 0.000 0.000 67 G HN 0.000 8.224 8.290 -0.014 0.057 0.000