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 1o6w_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSIWKEAKDA SGRIYYYNTL TKKSTWEKPK ELISQEELLL RENGWKAAKT DATA SEQUENCE ADGKVYYYNP TTRETSWTIP AFEKK 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 4.473 4.480 -0.011 0.000 0.000 1 M C 0.000 176.286 176.300 -0.023 0.000 0.000 1 M CA 0.000 55.290 55.300 -0.016 0.000 0.000 1 M CB 0.000 32.583 32.600 -0.028 0.000 0.000 2 S N 1.893 117.566 115.700 -0.045 0.000 2.708 2 S HA 0.142 4.590 4.470 -0.037 0.000 0.141 2 S C -0.861 173.666 174.600 -0.123 0.000 1.349 2 S CA 0.656 58.819 58.200 -0.061 0.000 1.206 2 S CB 0.529 63.692 63.200 -0.062 0.000 1.603 2 S HN -0.116 8.161 8.310 -0.056 0.000 0.415 3 I N 1.712 122.196 120.570 -0.143 0.000 3.030 3 I HA 0.051 4.008 4.170 -0.355 0.000 0.270 3 I C -1.351 174.398 176.117 -0.613 0.000 1.211 3 I CA 1.145 62.225 61.300 -0.366 0.000 1.479 3 I CB 0.603 38.377 38.000 -0.377 0.000 1.105 3 I HN 0.295 8.473 8.210 -0.053 0.000 0.447 4 W N -3.005 118.188 121.300 -0.179 0.000 2.719 4 W HA 0.178 4.821 4.660 -0.245 -0.130 0.352 4 W C -1.247 175.132 176.519 -0.235 0.000 1.085 4 W CA -1.288 55.928 57.345 -0.216 0.000 1.187 4 W CB 2.537 31.880 29.460 -0.195 0.000 1.417 4 W HN -0.641 7.564 8.180 0.042 0.000 0.557 5 K N -1.417 119.010 120.400 0.045 0.000 2.509 5 K HA 0.311 4.594 4.320 -0.062 0.000 0.266 5 K C -2.348 174.259 176.600 0.012 0.000 0.987 5 K CA -1.399 54.878 56.287 -0.017 0.000 0.868 5 K CB 3.752 36.250 32.500 -0.003 0.000 1.421 5 K HN 0.060 8.409 8.250 0.164 0.000 0.444 6 E N 2.718 122.905 120.200 -0.022 0.000 2.133 6 E HA 0.249 4.827 4.350 0.164 -0.129 0.274 6 E C -1.323 175.215 176.600 -0.104 0.000 0.930 6 E CA -1.112 55.304 56.400 0.026 0.000 0.770 6 E CB 1.375 31.121 29.700 0.076 0.000 1.104 6 E HN 0.323 8.660 8.360 -0.039 0.000 0.403 7 A N 6.333 128.942 122.820 -0.352 0.000 2.435 7 A HA 0.405 4.605 4.320 -0.200 0.000 0.296 7 A C -2.584 174.764 177.584 -0.394 0.000 1.147 7 A CA -1.398 50.379 52.037 -0.433 0.000 0.775 7 A CB 3.319 21.955 19.000 -0.607 0.000 1.340 7 A HN 0.607 8.459 8.150 -0.498 0.000 0.427 8 K N -1.166 119.173 120.400 -0.101 0.000 2.292 8 K HA 0.362 4.906 4.320 0.090 -0.171 0.257 8 K C -0.924 175.831 176.600 0.258 0.000 0.940 8 K CA -1.393 54.943 56.287 0.082 0.000 0.811 8 K CB 2.205 34.738 32.500 0.054 0.000 1.120 8 K HN 0.119 8.328 8.250 -0.069 0.000 0.428 9 D N 3.605 124.194 120.400 0.316 0.000 2.356 9 D HA -0.082 4.677 4.640 0.200 0.000 0.258 9 D C 2.035 178.412 176.300 0.128 0.000 1.279 9 D CA 1.218 55.344 54.000 0.211 0.000 1.016 9 D CB 1.436 42.355 40.800 0.199 0.000 1.107 9 D HN 0.163 8.659 8.370 0.305 0.058 0.544 10 A N 0.458 123.329 122.820 0.085 0.000 2.070 10 A HA -0.146 4.205 4.320 0.052 0.000 0.220 10 A C 0.411 178.032 177.584 0.061 0.000 1.159 10 A CA 2.263 54.335 52.037 0.059 0.000 0.656 10 A CB -0.385 18.639 19.000 0.039 0.000 0.800 10 A HN 0.289 8.482 8.150 0.073 0.000 0.453 11 S N -3.701 112.048 115.700 0.081 0.000 2.602 11 S HA 0.096 4.597 4.470 0.052 0.000 0.240 11 S C -0.483 174.167 174.600 0.083 0.000 0.992 11 S CA -0.631 57.611 58.200 0.070 0.000 0.971 11 S CB 0.665 63.903 63.200 0.064 0.000 0.855 11 S HN -0.358 7.977 8.310 0.105 0.038 0.481 12 G N 1.129 109.988 108.800 0.098 0.000 2.182 12 G HA2 -0.303 3.702 3.960 0.075 0.000 0.248 12 G HA3 -0.303 3.714 3.960 0.094 0.000 0.248 12 G C -1.381 173.600 174.900 0.135 0.000 1.042 12 G CA 0.536 45.695 45.100 0.099 0.000 0.775 12 G HN -0.243 7.904 8.290 0.101 0.203 0.501 13 R N -1.338 119.285 120.500 0.205 0.000 2.265 13 R HA 0.136 4.617 4.340 0.235 0.000 0.314 13 R C -0.421 176.061 176.300 0.304 0.000 1.053 13 R CA -1.306 54.974 56.100 0.301 0.000 0.931 13 R CB 0.741 31.336 30.300 0.492 0.000 1.024 13 R HN -0.288 8.138 8.270 0.209 -0.031 0.457 14 I N 4.049 124.751 120.570 0.219 0.000 2.436 14 I HA 0.301 4.697 4.170 0.027 -0.210 0.289 14 I C -0.109 176.026 176.117 0.030 0.000 1.083 14 I CA -1.875 59.477 61.300 0.086 0.000 1.372 14 I CB -1.179 36.848 38.000 0.046 0.000 1.408 14 I HN 0.362 8.696 8.210 0.206 0.000 0.516 15 Y N 3.468 123.587 120.300 -0.302 0.000 2.492 15 Y HA 0.384 4.624 4.550 -0.518 0.000 0.346 15 Y C -2.844 172.965 175.900 -0.151 0.000 0.997 15 Y CA -2.796 54.966 58.100 -0.564 0.000 1.025 15 Y CB 2.380 39.952 38.460 -1.480 0.000 1.263 15 Y HN 0.239 8.300 8.280 -0.366 0.000 0.454 16 Y N 2.300 122.546 120.300 -0.091 0.000 2.350 16 Y HA 0.804 5.574 4.550 -0.048 -0.248 0.340 16 Y C -0.727 175.362 175.900 0.315 0.000 1.006 16 Y CA -3.189 54.931 58.100 0.032 0.000 1.166 16 Y CB -0.074 38.378 38.460 -0.014 0.000 1.168 16 Y HN 0.119 8.304 8.280 -0.158 0.000 0.502 17 Y N 5.693 126.184 120.300 0.318 0.000 2.341 17 Y HA 0.248 5.031 4.550 0.389 0.000 0.338 17 Y C -2.116 173.862 175.900 0.130 0.000 0.965 17 Y CA -2.034 56.232 58.100 0.278 0.000 1.108 17 Y CB 2.974 41.520 38.460 0.143 0.000 1.180 17 Y HN 0.728 9.219 8.280 0.351 0.000 0.458 18 N N 8.013 126.369 118.700 -0.574 0.000 2.430 18 N HA 0.268 4.521 4.740 -1.223 -0.247 0.265 18 N C 0.403 175.223 175.510 -1.149 0.000 1.100 18 N CA -0.919 51.423 53.050 -1.180 0.000 0.961 18 N CB 1.172 38.742 38.487 -1.528 0.000 1.075 18 N HN 0.220 8.444 8.380 -0.113 0.088 0.478 19 T N 4.801 118.737 114.554 -1.029 0.000 3.051 19 T HA 0.042 4.008 4.350 -0.640 0.000 0.255 19 T C 1.171 175.669 174.700 -0.337 0.000 1.085 19 T CA 1.115 62.819 62.100 -0.660 0.000 1.109 19 T CB 0.508 69.122 68.868 -0.423 0.000 0.921 19 T HN -0.003 7.707 8.240 -0.884 0.000 0.488 20 L N 1.045 122.040 121.223 -0.379 0.000 2.012 20 L HA -0.159 4.068 4.340 -0.188 0.000 0.210 20 L C 1.293 178.048 176.870 -0.191 0.000 1.073 20 L CA 3.247 57.935 54.840 -0.253 0.000 0.748 20 L CB -0.063 41.833 42.059 -0.271 0.000 0.891 20 L HN -0.017 8.090 8.230 -0.513 -0.185 0.431 21 T N -9.297 105.118 114.554 -0.231 0.000 3.054 21 T HA 0.103 4.397 4.350 -0.094 0.000 0.255 21 T C -0.187 174.465 174.700 -0.080 0.000 1.035 21 T CA -0.961 61.058 62.100 -0.135 0.000 0.941 21 T CB 1.389 70.179 68.868 -0.130 0.000 1.026 21 T HN -0.625 7.655 8.240 -0.347 -0.249 0.533 22 K N -3.468 116.877 120.400 -0.092 0.000 3.160 22 K HA -0.451 4.080 4.320 0.231 -0.072 0.280 22 K C -0.682 176.021 176.600 0.171 0.000 1.154 22 K CA 1.469 57.822 56.287 0.110 0.000 0.822 22 K CB -2.563 30.005 32.500 0.113 0.000 1.239 22 K HN 0.004 8.010 8.250 -0.205 0.121 0.489 23 K N -2.438 117.988 120.400 0.043 0.000 2.090 23 K HA 0.153 4.560 4.320 0.146 0.000 0.249 23 K C -1.174 175.592 176.600 0.277 0.000 0.995 23 K CA -1.113 55.246 56.287 0.120 0.000 0.914 23 K CB 2.225 34.759 32.500 0.056 0.000 1.057 23 K HN -0.807 7.334 8.250 -0.135 0.029 0.462 24 S N -0.611 115.274 115.700 0.307 0.000 2.536 24 S HA 0.253 5.036 4.470 0.520 0.000 0.298 24 S C -1.184 173.639 174.600 0.371 0.000 1.083 24 S CA -0.888 57.538 58.200 0.376 0.000 0.995 24 S CB 2.821 66.155 63.200 0.223 0.000 1.058 24 S HN -0.044 8.410 8.310 0.241 0.000 0.488 25 T N 0.301 115.071 114.554 0.359 0.000 2.769 25 T HA 0.216 4.796 4.350 0.383 0.000 0.306 25 T C -1.801 172.947 174.700 0.080 0.000 1.400 25 T CA -1.163 61.118 62.100 0.302 0.000 1.007 25 T CB 1.947 70.988 68.868 0.289 0.000 1.392 25 T HN 0.259 8.732 8.240 0.387 0.000 0.500 26 W N -0.666 120.680 121.300 0.077 0.000 2.835 26 W HA 0.172 4.832 4.660 -0.000 0.000 0.278 26 W C -0.662 175.748 176.519 -0.181 0.000 1.075 26 W CA -0.306 57.022 57.345 -0.027 0.000 1.439 26 W CB 1.778 31.233 29.460 -0.009 0.000 0.927 26 W HN 0.413 8.852 8.180 0.432 0.000 0.604 27 E N -0.306 119.946 120.200 0.087 0.000 2.175 27 E HA 0.132 4.457 4.350 -0.042 0.000 0.278 27 E C -0.525 176.042 176.600 -0.054 0.000 0.969 27 E CA -1.105 55.289 56.400 -0.009 0.000 0.796 27 E CB 1.165 30.880 29.700 0.025 0.000 1.104 27 E HN -0.500 7.954 8.360 0.156 0.000 0.395 28 K N 6.156 126.558 120.400 0.003 0.000 2.402 28 K HA -0.011 4.406 4.320 0.162 0.000 0.279 28 K C -1.777 174.752 176.600 -0.118 0.000 1.082 28 K CA -1.328 54.997 56.287 0.063 0.000 1.080 28 K CB 0.005 32.620 32.500 0.192 0.000 0.899 28 K HN 0.206 8.450 8.250 -0.009 0.000 0.469 29 P HA 0.039 4.367 4.420 -0.153 0.000 0.268 29 P C 0.141 177.360 177.300 -0.135 0.000 1.205 29 P CA -0.575 62.372 63.100 -0.255 0.000 0.771 29 P CB 0.845 32.287 31.700 -0.430 0.000 0.858 30 K N 4.078 124.446 120.400 -0.054 0.000 2.127 30 K HA -0.468 3.842 4.320 -0.017 0.000 0.208 30 K C 2.019 178.611 176.600 -0.013 0.000 1.047 30 K CA 4.053 60.329 56.287 -0.019 0.000 0.927 30 K CB -0.421 32.080 32.500 0.003 0.000 0.716 30 K HN 0.414 8.641 8.250 -0.038 0.000 0.450 31 E N -0.804 119.396 120.200 -0.000 0.000 2.265 31 E HA -0.163 4.203 4.350 0.028 0.000 0.196 31 E C 1.923 178.528 176.600 0.009 0.000 0.996 31 E CA 2.638 59.055 56.400 0.029 0.000 0.832 31 E CB -0.618 29.135 29.700 0.089 0.000 0.756 31 E HN 0.191 8.542 8.360 0.005 0.012 0.491 32 L N -2.984 118.204 121.223 -0.057 0.000 2.375 32 L HA -0.103 4.214 4.340 -0.039 0.000 0.215 32 L C 1.303 178.140 176.870 -0.055 0.000 1.108 32 L CA 2.126 56.911 54.840 -0.091 0.000 0.830 32 L CB 0.145 42.044 42.059 -0.267 0.000 0.959 32 L HN 0.151 8.147 8.230 -0.100 0.174 0.457 33 I N -2.852 117.698 120.570 -0.033 0.000 3.228 33 I HA -0.213 3.964 4.170 0.010 0.000 0.279 33 I C 1.180 177.302 176.117 0.009 0.000 1.221 33 I CA 2.157 63.457 61.300 0.000 0.000 1.458 33 I CB 0.425 38.430 38.000 0.009 0.000 1.105 33 I HN -0.882 7.118 8.210 -0.041 0.186 0.445 34 S N -0.394 115.309 115.700 0.005 0.000 2.501 34 S HA -0.190 4.287 4.470 0.011 0.000 0.220 34 S C 1.666 176.271 174.600 0.007 0.000 0.997 34 S CA 2.284 60.489 58.200 0.009 0.000 0.919 34 S CB 0.078 63.284 63.200 0.010 0.000 0.778 34 S HN 0.380 8.599 8.310 -0.001 0.090 0.523 35 Q N 2.784 122.588 119.800 0.006 0.000 2.008 35 Q HA -0.260 4.083 4.340 0.006 0.000 0.196 35 Q C 1.814 177.818 176.000 0.007 0.000 0.973 35 Q CA 2.989 58.797 55.803 0.007 0.000 0.826 35 Q CB -0.061 28.683 28.738 0.010 0.000 0.894 35 Q HN -0.493 7.741 8.270 0.004 0.038 0.439 36 E N -0.649 119.554 120.200 0.005 0.000 2.130 36 E HA -0.433 3.931 4.350 0.023 0.000 0.196 36 E C 2.228 178.831 176.600 0.004 0.000 0.998 36 E CA 3.397 59.799 56.400 0.002 0.000 0.806 36 E CB -0.548 29.138 29.700 -0.023 0.000 0.738 36 E HN 0.152 8.511 8.360 -0.001 0.000 0.459 37 E N -1.332 118.874 120.200 0.010 0.000 2.150 37 E HA -0.223 4.141 4.350 0.023 0.000 0.193 37 E C 2.318 178.914 176.600 -0.006 0.000 0.985 37 E CA 2.668 59.075 56.400 0.013 0.000 0.814 37 E CB 0.011 29.722 29.700 0.018 0.000 0.752 37 E HN -0.559 7.791 8.360 0.012 0.018 0.466 38 L N -0.969 120.246 121.223 -0.013 0.000 2.313 38 L HA -0.090 4.231 4.340 -0.032 0.000 0.214 38 L C 2.127 178.957 176.870 -0.066 0.000 1.119 38 L CA 1.822 56.643 54.840 -0.031 0.000 0.809 38 L CB -0.495 41.551 42.059 -0.021 0.000 0.933 38 L HN -0.134 7.941 8.230 -0.005 0.152 0.449 39 L N -2.056 119.126 121.223 -0.069 0.000 2.249 39 L HA -0.250 3.954 4.340 -0.228 0.000 0.207 39 L C 1.968 178.659 176.870 -0.298 0.000 1.090 39 L CA 2.425 57.151 54.840 -0.190 0.000 0.802 39 L CB -0.479 41.561 42.059 -0.032 0.000 0.947 39 L HN -0.582 7.478 8.230 -0.025 0.154 0.453 40 L N -0.766 120.404 121.223 -0.089 0.000 1.971 40 L HA -0.393 4.012 4.340 0.108 0.000 0.215 40 L C 2.325 179.186 176.870 -0.016 0.000 1.072 40 L CA 3.196 58.048 54.840 0.020 0.000 0.758 40 L CB -1.068 41.028 42.059 0.061 0.000 0.889 40 L HN -0.138 8.071 8.230 -0.034 0.000 0.433 41 R N -1.355 119.116 120.500 -0.049 0.000 2.115 41 R HA -0.461 3.843 4.340 -0.059 0.000 0.239 41 R C 2.370 178.610 176.300 -0.100 0.000 1.133 41 R CA 3.106 59.166 56.100 -0.067 0.000 0.935 41 R CB -0.484 29.781 30.300 -0.058 0.000 0.853 41 R HN -0.640 7.606 8.270 -0.040 0.000 0.433 42 E N -2.800 117.321 120.200 -0.130 0.000 2.136 42 E HA -0.259 4.025 4.350 -0.110 0.000 0.202 42 E C 1.638 178.147 176.600 -0.151 0.000 1.019 42 E CA 2.585 58.898 56.400 -0.145 0.000 0.819 42 E CB -0.279 29.309 29.700 -0.186 0.000 0.739 42 E HN -0.516 7.764 8.360 -0.133 0.000 0.458 43 N N -4.586 114.010 118.700 -0.173 0.000 2.356 43 N HA -0.024 4.648 4.740 -0.113 0.000 0.178 43 N C 0.495 175.899 175.510 -0.177 0.000 1.075 43 N CA 0.208 53.187 53.050 -0.118 0.000 0.889 43 N CB 1.203 39.687 38.487 -0.006 0.000 0.999 43 N HN -0.652 7.592 8.380 -0.210 0.010 0.464 44 G N -0.810 107.890 108.800 -0.167 0.000 2.226 44 G HA2 -0.311 3.469 3.960 -0.300 0.000 0.176 44 G HA3 -0.311 3.542 3.960 -0.179 0.000 0.176 44 G C -1.801 172.882 174.900 -0.361 0.000 1.042 44 G CA -0.268 44.681 45.100 -0.252 0.000 0.732 44 G HN 0.183 8.297 8.290 -0.104 0.113 0.494 45 W N -1.008 120.213 121.300 -0.131 0.000 2.509 45 W HA 0.077 4.643 4.660 -0.157 0.000 0.351 45 W C -1.473 174.951 176.519 -0.158 0.000 1.107 45 W CA -0.920 56.350 57.345 -0.125 0.000 1.264 45 W CB 2.077 31.517 29.460 -0.033 0.000 1.312 45 W HN 0.012 8.124 8.180 0.096 0.125 0.608 46 K N -2.679 117.773 120.400 0.087 0.000 2.435 46 K HA 0.433 4.763 4.320 0.017 0.000 0.251 46 K C -2.056 174.621 176.600 0.129 0.000 0.954 46 K CA -2.018 54.252 56.287 -0.028 0.000 0.820 46 K CB 4.098 36.408 32.500 -0.317 0.000 1.292 46 K HN -0.118 8.235 8.250 0.173 0.000 0.436 47 A N 0.259 123.155 122.820 0.126 0.000 2.342 47 A HA 0.327 4.751 4.320 0.175 0.000 0.323 47 A C -1.841 175.690 177.584 -0.087 0.000 1.125 47 A CA -1.094 51.024 52.037 0.135 0.000 0.785 47 A CB 1.420 20.601 19.000 0.303 0.000 1.221 47 A HN 0.376 8.570 8.150 0.074 0.000 0.463 48 A N 2.712 125.337 122.820 -0.325 0.000 2.568 48 A HA 0.406 4.667 4.320 -0.099 0.000 0.291 48 A C -3.013 174.463 177.584 -0.180 0.000 1.159 48 A CA -0.215 51.658 52.037 -0.274 0.000 0.679 48 A CB 2.913 21.691 19.000 -0.370 0.000 1.285 48 A HN 0.292 8.128 8.150 -0.523 0.000 0.428 49 K N -2.355 118.099 120.400 0.091 0.000 2.443 49 K HA 0.907 5.590 4.320 0.257 -0.209 0.251 49 K C -0.133 176.637 176.600 0.283 0.000 0.972 49 K CA -2.014 54.398 56.287 0.208 0.000 0.833 49 K CB 3.776 36.338 32.500 0.105 0.000 1.317 49 K HN 0.070 8.382 8.250 0.104 0.000 0.441 50 T N -1.152 113.524 114.554 0.202 0.000 2.884 50 T HA 0.262 4.648 4.350 0.060 0.000 0.277 50 T C 1.429 176.170 174.700 0.068 0.000 0.976 50 T CA -1.535 60.617 62.100 0.087 0.000 0.956 50 T CB 1.792 70.683 68.868 0.038 0.000 1.113 50 T HN 0.348 8.666 8.240 0.209 0.048 0.554 51 A N 0.237 123.079 122.820 0.035 0.000 2.019 51 A HA -0.077 4.263 4.320 0.033 0.000 0.219 51 A C 0.803 178.407 177.584 0.033 0.000 1.164 51 A CA 2.169 54.224 52.037 0.030 0.000 0.644 51 A CB -0.471 18.538 19.000 0.015 0.000 0.805 51 A HN 0.468 8.627 8.150 0.014 0.000 0.449 52 D N -2.701 117.722 120.400 0.039 0.000 2.370 52 D HA 0.072 4.728 4.640 0.026 0.000 0.230 52 D C -0.239 176.091 176.300 0.051 0.000 1.143 52 D CA -0.762 53.260 54.000 0.036 0.000 0.834 52 D CB 0.198 41.015 40.800 0.029 0.000 0.944 52 D HN -0.605 7.762 8.370 0.043 0.029 0.504 53 G N -1.165 107.673 108.800 0.063 0.000 2.166 53 G HA2 -0.499 3.495 3.960 0.056 0.000 0.260 53 G HA3 -0.499 3.504 3.960 0.072 0.000 0.260 53 G C -0.145 174.817 174.900 0.102 0.000 0.986 53 G CA 0.803 45.946 45.100 0.072 0.000 0.683 53 G HN -0.346 7.788 8.290 0.060 0.192 0.527 54 K N 0.812 121.297 120.400 0.142 0.000 2.383 54 K HA -0.140 4.294 4.320 0.189 0.000 0.286 54 K C -0.762 176.008 176.600 0.283 0.000 1.051 54 K CA 0.193 56.624 56.287 0.240 0.000 0.974 54 K CB 0.409 33.127 32.500 0.365 0.000 0.968 54 K HN -0.298 7.966 8.250 0.125 0.061 0.475 55 V N 5.857 125.902 119.914 0.218 0.000 2.427 55 V HA 0.120 4.432 4.120 0.042 -0.166 0.268 55 V C -0.629 175.455 176.094 -0.016 0.000 1.046 55 V CA -1.112 61.219 62.300 0.052 0.000 0.970 55 V CB -0.306 31.492 31.823 -0.042 0.000 1.001 55 V HN 0.362 8.675 8.190 0.205 0.000 0.476 56 Y N 5.687 125.759 120.300 -0.380 0.000 2.442 56 Y HA 0.461 4.718 4.550 -0.489 0.000 0.344 56 Y C -2.572 173.048 175.900 -0.466 0.000 0.976 56 Y CA -3.274 54.525 58.100 -0.503 0.000 1.040 56 Y CB 2.325 40.422 38.460 -0.605 0.000 1.228 56 Y HN 0.471 8.598 8.280 -0.077 0.107 0.451 57 Y N 1.864 122.114 120.300 -0.083 0.000 2.360 57 Y HA 0.822 5.487 4.550 -0.101 -0.176 0.337 57 Y C -1.008 175.044 175.900 0.252 0.000 1.039 57 Y CA -2.374 55.713 58.100 -0.021 0.000 1.109 57 Y CB 1.972 40.396 38.460 -0.059 0.000 1.201 57 Y HN 0.499 8.694 8.280 -0.142 0.000 0.458 58 Y N -1.128 119.382 120.300 0.349 0.000 2.534 58 Y HA 0.626 5.685 4.550 0.649 -0.120 0.345 58 Y C -2.320 173.723 175.900 0.239 0.000 1.031 58 Y CA -2.620 55.718 58.100 0.396 0.000 1.022 58 Y CB 3.392 41.960 38.460 0.180 0.000 1.292 58 Y HN 0.329 8.779 8.280 0.283 0.000 0.459 59 N N 2.893 121.463 118.700 -0.216 0.000 2.439 59 N HA 0.536 4.978 4.740 -0.720 -0.133 0.249 59 N C -1.638 173.685 175.510 -0.311 0.000 1.003 59 N CA -3.573 49.074 53.050 -0.672 0.000 0.942 59 N CB 1.766 39.505 38.487 -1.246 0.000 1.115 59 N HN -0.091 8.209 8.380 0.048 0.108 0.505 60 P HA 0.014 4.540 4.420 0.178 0.000 0.242 60 P C -0.323 176.930 177.300 -0.079 0.000 1.197 60 P CA 0.985 64.047 63.100 -0.063 0.000 0.765 60 P CB 0.147 31.790 31.700 -0.095 0.000 0.936 61 T N -2.783 111.670 114.554 -0.169 0.000 3.039 61 T HA 0.000 4.294 4.350 -0.094 0.000 0.250 61 T C 0.684 175.317 174.700 -0.113 0.000 1.052 61 T CA 2.245 64.262 62.100 -0.137 0.000 1.125 61 T CB 0.751 69.514 68.868 -0.175 0.000 0.908 61 T HN -0.633 7.548 8.240 -0.269 -0.103 0.473 62 T N -0.882 113.584 114.554 -0.146 0.000 3.040 62 T HA 0.038 4.350 4.350 -0.064 0.000 0.266 62 T C -0.169 174.507 174.700 -0.039 0.000 1.005 62 T CA -0.550 61.493 62.100 -0.094 0.000 0.906 62 T CB 0.937 69.733 68.868 -0.120 0.000 1.082 62 T HN -0.775 7.333 8.240 -0.220 0.000 0.531 63 R N -1.292 119.200 120.500 -0.013 0.000 3.336 63 R HA -0.404 4.072 4.340 0.145 -0.048 0.260 63 R C -1.563 174.791 176.300 0.089 0.000 1.032 63 R CA 1.330 57.472 56.100 0.069 0.000 0.693 63 R CB -2.803 27.525 30.300 0.046 0.000 1.134 63 R HN -0.148 8.043 8.270 -0.042 0.054 0.433 64 E N -1.585 118.665 120.200 0.083 0.000 2.242 64 E HA 0.176 4.622 4.350 0.160 0.000 0.275 64 E C -0.375 176.437 176.600 0.353 0.000 1.002 64 E CA -2.007 54.500 56.400 0.180 0.000 0.841 64 E CB 2.070 31.869 29.700 0.164 0.000 1.109 64 E HN -0.677 7.677 8.360 -0.010 0.000 0.394 65 T N -0.014 114.728 114.554 0.313 0.000 2.840 65 T HA 0.511 5.213 4.350 0.380 -0.124 0.287 65 T C -0.930 173.861 174.700 0.153 0.000 0.991 65 T CA -1.186 61.063 62.100 0.248 0.000 0.964 65 T CB 1.399 70.306 68.868 0.065 0.000 0.954 65 T HN 0.100 8.490 8.240 0.249 0.000 0.438 66 S N 4.491 120.260 115.700 0.114 0.000 2.536 66 S HA 0.335 4.834 4.470 0.048 0.000 0.287 66 S C -0.459 174.138 174.600 -0.004 0.000 1.101 66 S CA -1.228 56.983 58.200 0.019 0.000 0.950 66 S CB 2.447 65.571 63.200 -0.127 0.000 1.056 66 S HN 0.693 9.132 8.310 0.214 0.000 0.481 67 W N 3.141 124.517 121.300 0.127 0.000 3.256 67 W HA 0.065 4.798 4.660 0.122 0.000 0.269 67 W C -1.024 175.589 176.519 0.156 0.000 1.310 67 W CA 0.065 57.480 57.345 0.116 0.000 1.673 67 W CB 0.795 30.297 29.460 0.069 0.000 1.115 67 W HN 0.428 8.789 8.180 0.301 0.000 0.686 68 T N -6.719 108.056 114.554 0.367 0.000 2.957 68 T HA 0.160 4.872 4.350 0.604 0.000 0.336 68 T C -1.470 173.195 174.700 -0.060 0.000 1.462 68 T CA -2.131 60.153 62.100 0.307 0.000 1.073 68 T CB 2.767 71.719 68.868 0.139 0.000 1.319 68 T HN -0.782 7.529 8.240 0.251 0.080 0.485 69 I N 2.494 122.829 120.570 -0.391 0.000 2.872 69 I HA -0.175 3.400 4.170 -0.993 0.000 0.287 69 I C -0.556 175.147 176.117 -0.691 0.000 1.197 69 I CA -1.101 59.755 61.300 -0.739 0.000 1.390 69 I CB -0.924 36.702 38.000 -0.625 0.000 1.400 69 I HN 0.153 8.243 8.210 -0.201 0.000 0.544 70 P HA -0.072 4.014 4.420 -0.556 0.000 0.265 70 P C -1.594 174.912 177.300 -1.323 0.000 1.187 70 P CA 0.043 62.620 63.100 -0.871 0.000 0.766 70 P CB 0.321 31.593 31.700 -0.713 0.000 0.820 71 A N 2.738 125.114 122.820 -0.739 0.000 2.522 71 A HA -0.125 3.836 4.320 -0.599 0.000 0.256 71 A C -0.489 176.778 177.584 -0.528 0.000 1.086 71 A CA 0.694 52.382 52.037 -0.581 0.000 0.763 71 A CB 0.183 19.024 19.000 -0.264 0.000 1.024 71 A HN 0.081 7.947 8.150 -0.474 0.000 0.502 72 F N 3.261 123.172 119.950 -0.065 0.000 2.359 72 F HA 0.110 4.622 4.527 -0.024 0.000 0.369 72 F C -0.192 175.590 175.800 -0.030 0.000 1.084 72 F CA -1.996 55.980 58.000 -0.040 0.000 1.096 72 F CB 0.453 39.428 39.000 -0.043 0.000 1.335 72 F HN 0.104 8.178 8.300 -0.378 0.000 0.457 73 E N 3.913 124.191 120.200 0.130 0.000 2.428 73 E HA -0.120 4.255 4.350 0.042 0.000 0.257 73 E C -0.357 176.285 176.600 0.069 0.000 1.197 73 E CA -0.003 56.438 56.400 0.068 0.000 0.974 73 E CB 0.696 30.423 29.700 0.046 0.000 0.976 73 E HN 0.122 8.562 8.360 0.133 0.000 0.463 74 K N 2.405 122.828 120.400 0.040 0.000 2.366 74 K HA -0.206 4.133 4.320 0.031 0.000 0.279 74 K C 0.513 177.129 176.600 0.025 0.000 1.098 74 K CA 0.676 56.980 56.287 0.029 0.000 1.087 74 K CB -1.389 31.120 32.500 0.015 0.000 0.901 74 K HN 0.206 8.473 8.250 0.029 0.000 0.463 75 K N 0.000 120.414 120.400 0.023 0.000 2.780 75 K HA 0.000 4.331 4.320 0.018 0.000 0.191 75 K CA 0.000 56.294 56.287 0.013 0.000 0.838 75 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 75 K HN 0.000 8.266 8.250 0.026 0.000 0.543