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 4ait_1_A DATA FIRST_RESID 1 DATA SEQUENCE DTTVSEPAPS cVTLYQSWRY SQADNGcAET VTVKVVYEDD TEGLcYAVAP DATA SEQUENCE GQITTVGDGY IGSHGHARYL ARcL 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 D HA 0.000 4.704 4.640 0.106 0.000 0.000 1 D C 0.000 176.355 176.300 0.091 0.000 0.000 1 D CA 0.000 54.083 54.000 0.139 0.000 0.000 1 D CB 0.000 40.867 40.800 0.111 0.000 0.000 2 T N -3.068 111.516 114.554 0.050 0.000 3.764 2 T HA 0.031 4.384 4.350 0.005 0.000 0.300 2 T C -1.136 173.573 174.700 0.016 0.000 0.943 2 T CA 0.796 62.906 62.100 0.017 0.000 1.151 2 T CB 1.337 70.205 68.868 0.000 0.000 1.116 2 T HN -0.094 8.175 8.240 0.049 0.000 0.483 3 T N 2.868 117.434 114.554 0.020 0.000 2.940 3 T HA -0.096 4.261 4.350 0.012 0.000 0.309 3 T C 0.129 174.841 174.700 0.020 0.000 1.056 3 T CA 0.458 62.568 62.100 0.017 0.000 1.137 3 T CB 0.300 69.179 68.868 0.017 0.000 0.976 3 T HN -0.462 7.792 8.240 0.024 0.000 0.547 4 V N -0.674 119.250 119.914 0.016 0.000 5.176 4 V HA -0.441 3.687 4.120 0.014 0.000 0.252 4 V C -1.393 174.714 176.094 0.022 0.000 0.665 4 V CA 1.173 63.483 62.300 0.017 0.000 0.654 4 V CB -2.491 29.343 31.823 0.018 0.000 0.440 4 V HN 0.118 8.316 8.190 0.013 0.000 0.806 5 S N 0.384 116.096 115.700 0.020 0.000 2.930 5 S HA 0.137 4.622 4.470 0.025 0.000 0.306 5 S C -1.846 172.763 174.600 0.015 0.000 1.238 5 S CA -0.399 57.816 58.200 0.025 0.000 1.000 5 S CB 2.436 65.659 63.200 0.039 0.000 1.342 5 S HN -0.430 7.884 8.310 0.015 0.005 0.575 6 E N -0.060 120.150 120.200 0.018 0.000 2.381 6 E HA 0.448 4.791 4.350 -0.013 0.000 0.286 6 E C -2.919 173.678 176.600 -0.005 0.000 0.960 6 E CA -1.882 54.517 56.400 -0.000 0.000 0.793 6 E CB 3.235 32.935 29.700 0.001 0.000 1.225 6 E HN -0.086 8.294 8.360 0.033 0.000 0.420 7 P HA 0.097 4.458 4.420 -0.098 0.000 0.276 7 P C -1.320 175.944 177.300 -0.059 0.000 1.253 7 P CA -0.669 62.359 63.100 -0.119 0.000 0.766 7 P CB -0.022 31.526 31.700 -0.253 0.000 0.845 8 A N 6.725 129.541 122.820 -0.006 0.000 2.322 8 A HA 0.215 4.541 4.320 0.009 0.000 0.269 8 A C -1.202 176.386 177.584 0.006 0.000 1.094 8 A CA -1.839 50.208 52.037 0.017 0.000 0.807 8 A CB -0.206 18.824 19.000 0.050 0.000 1.047 8 A HN 0.594 8.659 8.150 0.036 0.107 0.487 9 P HA 0.138 4.559 4.420 0.001 0.000 0.289 9 P C -0.251 177.061 177.300 0.020 0.000 1.299 9 P CA -1.093 62.012 63.100 0.007 0.000 0.766 9 P CB 0.624 32.326 31.700 0.004 0.000 1.226 10 S N -1.289 114.422 115.700 0.019 0.000 2.671 10 S HA 0.060 4.551 4.470 0.035 0.000 0.220 10 S C 0.675 175.289 174.600 0.023 0.000 0.951 10 S CA 1.102 59.318 58.200 0.027 0.000 0.932 10 S CB -0.357 62.859 63.200 0.027 0.000 0.777 10 S HN 0.497 8.815 8.310 0.014 0.000 0.508 11 c N -2.788 115.822 118.600 0.017 0.000 2.446 11 c HA -0.096 4.481 4.570 0.012 0.000 0.279 11 c C -0.516 173.582 174.090 0.013 0.000 1.366 11 c CA -0.518 55.818 56.329 0.013 0.000 1.763 11 c CB -0.777 41.739 42.510 0.009 0.000 1.929 11 c HN 0.098 8.247 8.230 0.016 0.091 0.509 12 V N 2.451 122.376 119.914 0.018 0.000 2.370 12 V HA 0.586 4.859 4.120 0.010 -0.147 0.279 12 V C 0.009 176.122 176.094 0.032 0.000 1.029 12 V CA -1.640 60.672 62.300 0.020 0.000 0.870 12 V CB 0.585 32.421 31.823 0.022 0.000 0.984 12 V HN -0.774 7.435 8.190 0.021 -0.006 0.451 13 T N 7.633 122.207 114.554 0.033 0.000 2.910 13 T HA 0.063 4.452 4.350 0.064 0.000 0.293 13 T C -0.774 173.979 174.700 0.088 0.000 1.015 13 T CA -0.434 61.704 62.100 0.063 0.000 1.094 13 T CB 0.800 69.710 68.868 0.070 0.000 0.968 13 T HN 0.755 8.915 8.240 0.015 0.090 0.521 14 L N 5.153 126.439 121.223 0.105 0.000 2.264 14 L HA 0.353 4.878 4.340 0.103 -0.124 0.287 14 L C -0.904 176.069 176.870 0.171 0.000 1.039 14 L CA -0.477 54.428 54.840 0.108 0.000 0.829 14 L CB 0.781 42.874 42.059 0.058 0.000 1.211 14 L HN 0.319 8.606 8.230 0.095 0.000 0.427 15 Y N 8.970 129.289 120.300 0.033 0.000 2.903 15 Y HA 0.084 4.655 4.550 0.035 0.000 0.387 15 Y C -1.335 174.581 175.900 0.026 0.000 1.189 15 Y CA -1.963 56.173 58.100 0.060 0.000 1.856 15 Y CB -0.956 37.580 38.460 0.126 0.000 1.917 15 Y HN 0.834 9.175 8.280 0.292 0.115 0.448 16 Q N 4.290 124.035 119.800 -0.092 0.000 2.286 16 Q HA -0.089 4.170 4.340 -0.134 0.000 0.267 16 Q C -1.001 174.718 176.000 -0.470 0.000 1.028 16 Q CA 0.604 56.282 55.803 -0.208 0.000 0.901 16 Q CB 0.643 29.294 28.738 -0.145 0.000 1.183 16 Q HN -0.455 7.738 8.270 -0.063 0.040 0.392 17 S N 7.611 122.910 115.700 -0.669 0.000 2.921 17 S HA 0.458 4.531 4.470 -0.662 0.000 0.315 17 S C -0.140 174.126 174.600 -0.556 0.000 1.087 17 S CA -1.474 56.258 58.200 -0.780 0.000 0.877 17 S CB 2.310 64.794 63.200 -1.193 0.000 1.340 17 S HN 0.569 8.478 8.310 -0.669 0.000 0.622 18 W N -1.458 119.583 121.300 -0.431 0.000 2.630 18 W HA 0.195 4.930 4.660 0.125 0.000 0.275 18 W C 0.140 176.626 176.519 -0.055 0.000 1.192 18 W CA 1.823 59.118 57.345 -0.083 0.000 1.410 18 W CB 0.412 29.892 29.460 0.033 0.000 1.075 18 W HN 0.182 8.030 8.180 -0.553 0.000 0.581 19 R N -1.568 118.244 120.500 -1.146 0.000 2.280 19 R HA -0.002 4.011 4.340 -0.545 0.000 0.195 19 R C -0.524 175.555 176.300 -0.368 0.000 0.935 19 R CA 0.991 56.511 56.100 -0.966 0.000 1.033 19 R CB 1.012 30.325 30.300 -1.645 0.000 0.964 19 R HN -0.578 6.566 8.270 -1.877 0.000 0.489 20 Y N -4.555 115.532 120.300 -0.355 0.000 2.558 20 Y HA 0.324 4.802 4.550 -0.121 0.000 0.333 20 Y C -3.011 172.830 175.900 -0.098 0.000 1.125 20 Y CA -1.827 56.168 58.100 -0.175 0.000 1.039 20 Y CB 1.506 39.862 38.460 -0.172 0.000 1.331 20 Y HN -0.676 7.098 8.280 -0.776 0.040 0.456 21 S N 2.201 118.039 115.700 0.230 0.000 2.473 21 S HA 0.397 4.925 4.470 0.096 0.000 0.307 21 S C -1.374 173.400 174.600 0.289 0.000 1.094 21 S CA -0.746 57.572 58.200 0.197 0.000 1.070 21 S CB 2.576 65.834 63.200 0.096 0.000 1.019 21 S HN 0.485 8.829 8.310 0.213 0.094 0.480 22 Q N 4.453 124.454 119.800 0.334 0.000 2.399 22 Q HA 0.293 4.824 4.340 0.162 -0.094 0.276 22 Q C -1.971 174.127 176.000 0.162 0.000 1.098 22 Q CA -1.182 54.769 55.803 0.247 0.000 0.827 22 Q CB 4.597 33.520 28.738 0.309 0.000 1.386 22 Q HN 0.518 8.996 8.270 0.347 0.000 0.443 23 A N 1.748 124.618 122.820 0.083 0.000 2.319 23 A HA 0.773 5.318 4.320 0.069 -0.184 0.310 23 A C -2.378 175.206 177.584 -0.001 0.000 1.152 23 A CA -2.032 50.034 52.037 0.049 0.000 0.783 23 A CB 2.704 21.724 19.000 0.034 0.000 1.184 23 A HN 0.447 8.637 8.150 0.066 0.000 0.474 24 D N 4.245 124.629 120.400 -0.026 0.000 2.233 24 D HA 0.142 4.715 4.640 -0.112 0.000 0.240 24 D C -1.024 175.249 176.300 -0.045 0.000 1.074 24 D CA -1.164 52.782 54.000 -0.091 0.000 0.838 24 D CB 3.000 43.690 40.800 -0.184 0.000 1.124 24 D HN 0.488 8.754 8.370 0.012 0.112 0.475 25 N N 6.161 124.834 118.700 -0.045 0.000 2.602 25 N HA 0.101 4.834 4.740 -0.011 0.000 0.238 25 N C -0.377 175.116 175.510 -0.027 0.000 1.084 25 N CA -1.345 51.690 53.050 -0.024 0.000 0.952 25 N CB 0.465 38.941 38.487 -0.019 0.000 1.244 25 N HN -0.001 8.344 8.380 -0.058 0.000 0.512 26 G N 0.780 109.569 108.800 -0.019 0.000 3.371 26 G HA2 -0.006 3.942 3.960 -0.020 0.000 0.248 26 G HA3 -0.006 3.947 3.960 -0.011 0.000 0.248 26 G C -0.116 174.780 174.900 -0.007 0.000 1.161 26 G CA -0.340 44.751 45.100 -0.014 0.000 0.796 26 G HN -0.133 8.150 8.290 -0.012 0.000 0.539 27 c N -0.985 117.612 118.600 -0.005 0.000 2.562 27 c HA 0.005 4.576 4.570 0.001 0.000 0.266 27 c C 0.232 174.321 174.090 -0.003 0.000 1.382 27 c CA -0.161 56.168 56.329 -0.001 0.000 1.742 27 c CB -1.411 41.100 42.510 0.003 0.000 1.812 27 c HN 0.104 8.601 8.230 -0.007 -0.271 0.559 28 A N -3.326 119.490 122.820 -0.006 0.000 2.887 28 A HA -0.355 3.959 4.320 -0.009 0.000 0.257 28 A C -1.441 176.140 177.584 -0.005 0.000 1.372 28 A CA 1.254 53.288 52.037 -0.007 0.000 0.879 28 A CB -1.922 17.075 19.000 -0.005 0.000 1.082 28 A HN 0.234 8.333 8.150 -0.009 0.046 0.703 29 E N -3.798 116.399 120.200 -0.005 0.000 2.380 29 E HA 0.109 4.456 4.350 -0.005 0.000 0.281 29 E C -2.022 174.576 176.600 -0.003 0.000 0.999 29 E CA -1.339 55.059 56.400 -0.003 0.000 0.800 29 E CB 3.524 33.223 29.700 -0.001 0.000 1.228 29 E HN -0.486 7.831 8.360 -0.005 0.040 0.436 30 T N 3.360 117.912 114.554 -0.003 0.000 2.829 30 T HA -0.068 4.454 4.350 -0.003 -0.173 0.293 30 T C -0.235 174.467 174.700 0.004 0.000 0.970 30 T CA 1.166 63.265 62.100 -0.002 0.000 1.168 30 T CB 0.112 68.977 68.868 -0.004 0.000 0.911 30 T HN 0.120 8.358 8.240 -0.004 0.000 0.535 31 V N 3.089 123.008 119.914 0.008 0.000 3.007 31 V HA 0.540 4.668 4.120 0.014 0.000 0.311 31 V C -1.911 174.198 176.094 0.025 0.000 1.120 31 V CA -2.612 59.698 62.300 0.015 0.000 0.980 31 V CB 3.937 35.769 31.823 0.015 0.000 1.033 31 V HN 0.141 8.335 8.190 0.008 0.000 0.429 32 T N 5.118 119.691 114.554 0.032 0.000 2.824 32 T HA 0.412 4.948 4.350 0.059 -0.151 0.280 32 T C -0.597 174.131 174.700 0.047 0.000 0.995 32 T CA -0.329 61.800 62.100 0.048 0.000 1.009 32 T CB 0.909 69.807 68.868 0.050 0.000 0.955 32 T HN 0.524 8.780 8.240 0.027 0.000 0.452 33 V N 0.597 120.544 119.914 0.054 0.000 3.078 33 V HA 1.079 5.392 4.120 0.038 -0.171 0.311 33 V C -2.349 173.756 176.094 0.019 0.000 1.138 33 V CA -3.048 59.275 62.300 0.038 0.000 1.007 33 V CB 4.175 36.018 31.823 0.034 0.000 1.045 33 V HN -0.104 8.131 8.190 0.075 0.000 0.432 34 K N -1.514 118.887 120.400 0.001 0.000 2.535 34 K HA 0.374 4.646 4.320 -0.080 0.000 0.250 34 K C -1.649 174.900 176.600 -0.086 0.000 0.948 34 K CA -1.645 54.615 56.287 -0.045 0.000 0.796 34 K CB 3.178 35.666 32.500 -0.020 0.000 1.216 34 K HN 0.554 8.816 8.250 0.021 0.000 0.432 35 V N 5.749 125.558 119.914 -0.175 0.000 2.529 35 V HA 0.000 4.104 4.120 -0.291 -0.158 0.292 35 V C -0.858 174.998 176.094 -0.398 0.000 1.028 35 V CA 1.981 64.077 62.300 -0.340 0.000 1.074 35 V CB 0.276 31.808 31.823 -0.486 0.000 0.958 35 V HN 0.767 8.853 8.190 -0.174 0.000 0.481 36 V N 8.122 127.736 119.914 -0.501 0.000 2.384 36 V HA 0.461 4.598 4.120 -0.254 -0.169 0.287 36 V C -0.388 175.363 176.094 -0.572 0.000 1.020 36 V CA -1.510 60.499 62.300 -0.485 0.000 0.850 36 V CB 0.957 32.501 31.823 -0.464 0.000 0.987 36 V HN 0.398 8.250 8.190 -0.563 0.000 0.436 37 Y N 7.071 127.240 120.300 -0.218 0.000 2.344 37 Y HA 0.036 4.693 4.550 -0.116 -0.176 0.330 37 Y C 1.630 177.459 175.900 -0.117 0.000 1.330 37 Y CA 0.088 58.110 58.100 -0.131 0.000 1.479 37 Y CB 1.339 39.756 38.460 -0.072 0.000 1.428 37 Y HN 1.177 9.402 8.280 0.097 0.113 0.544 38 E N -0.018 120.289 120.200 0.178 0.000 2.187 38 E HA -0.433 3.953 4.350 0.060 0.000 0.199 38 E C 0.257 176.889 176.600 0.054 0.000 1.004 38 E CA 3.053 59.509 56.400 0.095 0.000 0.813 38 E CB -0.061 29.701 29.700 0.103 0.000 0.736 38 E HN 0.192 8.732 8.360 0.312 0.008 0.468 39 D N -5.603 114.828 120.400 0.051 0.000 2.339 39 D HA -0.001 4.641 4.640 0.002 0.000 0.217 39 D C 0.061 176.358 176.300 -0.004 0.000 1.050 39 D CA 0.087 54.086 54.000 -0.002 0.000 0.856 39 D CB -0.264 40.498 40.800 -0.063 0.000 0.922 39 D HN -0.433 7.958 8.370 0.094 0.036 0.518 40 D N -2.417 117.992 120.400 0.015 0.000 3.041 40 D HA -0.370 4.272 4.640 0.005 0.000 0.220 40 D C -1.150 175.156 176.300 0.008 0.000 1.157 40 D CA 1.743 55.752 54.000 0.015 0.000 0.876 40 D CB -1.070 39.748 40.800 0.030 0.000 1.107 40 D HN 0.175 8.360 8.370 0.024 0.199 0.422 41 T N -3.934 110.617 114.554 -0.004 0.000 2.913 41 T HA 0.037 4.377 4.350 -0.016 0.000 0.297 41 T C -0.853 173.941 174.700 0.157 0.000 1.029 41 T CA -0.711 61.382 62.100 -0.013 0.000 1.104 41 T CB 1.118 69.782 68.868 -0.339 0.000 0.964 41 T HN -0.295 7.877 8.240 -0.011 0.062 0.532 42 E N 3.064 123.366 120.200 0.169 0.000 2.207 42 E HA 0.325 4.849 4.350 0.083 -0.125 0.270 42 E C -0.307 176.426 176.600 0.222 0.000 0.927 42 E CA -1.320 55.165 56.400 0.143 0.000 0.799 42 E CB 2.652 32.395 29.700 0.072 0.000 1.172 42 E HN 0.116 8.565 8.360 0.148 0.000 0.404 43 G N 2.459 111.326 108.800 0.111 0.000 3.197 43 G HA2 0.297 4.372 3.960 0.192 0.000 0.167 43 G HA3 0.297 4.363 3.960 -0.029 -0.123 0.167 43 G C -1.175 173.683 174.900 -0.071 0.000 1.914 43 G CA 0.044 45.180 45.100 0.060 0.000 0.956 43 G HN 0.738 9.025 8.290 -0.004 0.000 0.480 44 L N -2.504 118.577 121.223 -0.235 0.000 2.482 44 L HA 0.273 4.539 4.340 -0.123 0.000 0.263 44 L C -0.905 175.795 176.870 -0.283 0.000 0.957 44 L CA -1.143 53.506 54.840 -0.318 0.000 0.836 44 L CB 4.304 46.014 42.059 -0.581 0.000 1.324 44 L HN -0.334 7.724 8.230 -0.287 0.000 0.406 45 c N 2.561 121.162 118.600 0.001 0.000 2.311 45 c HA 0.128 4.938 4.570 0.045 -0.213 0.357 45 c C -0.413 173.871 174.090 0.323 0.000 1.086 45 c CA -0.617 55.775 56.329 0.104 0.000 1.486 45 c CB -2.343 40.220 42.510 0.088 0.000 1.974 45 c HN 0.269 8.529 8.230 0.051 0.000 0.508 46 Y N 5.094 125.397 120.300 0.005 0.000 2.335 46 Y HA 0.083 4.632 4.550 -0.002 0.000 0.338 46 Y C -1.149 174.748 175.900 -0.005 0.000 0.977 46 Y CA -2.396 55.703 58.100 -0.002 0.000 1.114 46 Y CB 2.545 41.002 38.460 -0.004 0.000 1.182 46 Y HN -0.267 8.136 8.280 0.205 0.000 0.463 47 A N 4.474 127.348 122.820 0.091 0.000 2.362 47 A HA 0.232 4.731 4.320 0.054 -0.146 0.276 47 A C -1.432 176.163 177.584 0.018 0.000 1.153 47 A CA -0.589 51.472 52.037 0.040 0.000 0.813 47 A CB 0.729 19.733 19.000 0.007 0.000 1.081 47 A HN 0.319 8.484 8.150 0.025 0.000 0.507 48 V N 3.731 123.658 119.914 0.021 0.000 2.680 48 V HA 0.242 4.358 4.120 -0.008 0.000 0.309 48 V C -1.618 174.472 176.094 -0.006 0.000 1.052 48 V CA -1.305 60.997 62.300 0.004 0.000 0.908 48 V CB 3.825 35.656 31.823 0.013 0.000 1.001 48 V HN 0.328 8.535 8.190 0.028 0.000 0.431 49 A N 5.320 128.130 122.820 -0.018 0.000 2.269 49 A HA 0.458 4.770 4.320 -0.013 0.000 0.319 49 A C -2.747 174.823 177.584 -0.022 0.000 1.110 49 A CA -3.544 48.482 52.037 -0.019 0.000 0.847 49 A CB 0.072 19.058 19.000 -0.023 0.000 1.161 49 A HN 0.219 8.355 8.150 -0.024 0.000 0.497 50 P HA -0.140 4.425 4.420 -0.021 -0.158 0.282 50 P C 0.391 177.675 177.300 -0.027 0.000 1.274 50 P CA -0.442 62.646 63.100 -0.021 0.000 0.770 50 P CB -0.308 31.383 31.700 -0.015 0.000 0.867 51 G N 5.504 114.284 108.800 -0.034 0.000 2.182 51 G HA2 -0.473 3.459 3.960 -0.048 0.000 0.248 51 G HA3 -0.473 3.466 3.960 -0.035 0.000 0.248 51 G C -1.348 173.521 174.900 -0.051 0.000 1.042 51 G CA -0.004 45.071 45.100 -0.042 0.000 0.775 51 G HN 0.650 8.919 8.290 -0.035 0.000 0.501 52 Q N -1.454 118.313 119.800 -0.056 0.000 2.421 52 Q HA 0.431 4.730 4.340 -0.068 0.000 0.280 52 Q C -1.793 174.161 176.000 -0.077 0.000 1.085 52 Q CA -2.013 53.753 55.803 -0.062 0.000 0.807 52 Q CB 3.458 32.168 28.738 -0.047 0.000 1.405 52 Q HN -0.492 7.747 8.270 -0.052 0.000 0.419 53 I N -0.469 120.047 120.570 -0.090 0.000 2.957 53 I HA 0.949 5.216 4.170 -0.091 -0.151 0.310 53 I C 0.001 176.082 176.117 -0.061 0.000 1.063 53 I CA -2.544 58.695 61.300 -0.102 0.000 1.033 53 I CB 2.018 39.911 38.000 -0.178 0.000 1.230 53 I HN 0.211 8.369 8.210 -0.087 0.000 0.447 54 T N 2.616 117.154 114.554 -0.028 0.000 2.977 54 T HA 0.190 4.527 4.350 -0.022 0.000 0.345 54 T C -2.355 172.389 174.700 0.073 0.000 1.562 54 T CA 0.113 62.224 62.100 0.017 0.000 1.090 54 T CB 3.534 72.427 68.868 0.043 0.000 1.383 54 T HN 0.074 8.301 8.240 -0.022 0.000 0.484 55 T N 7.681 122.288 114.554 0.088 0.000 2.749 55 T HA 0.216 4.733 4.350 0.086 -0.116 0.295 55 T C -0.190 174.584 174.700 0.124 0.000 0.936 55 T CA 0.068 62.223 62.100 0.092 0.000 1.060 55 T CB 0.235 69.124 68.868 0.035 0.000 0.904 55 T HN 0.381 8.665 8.240 0.074 0.000 0.500 56 V N 0.830 120.754 119.914 0.017 0.000 3.477 56 V HA 0.474 4.317 4.120 -0.461 0.000 0.297 56 V C -1.603 174.380 176.094 -0.186 0.000 1.433 56 V CA -1.973 60.212 62.300 -0.192 0.000 1.052 56 V CB 0.598 32.349 31.823 -0.121 0.000 0.895 56 V HN 0.133 8.351 8.190 0.046 0.000 0.438 57 G N -0.522 108.262 108.800 -0.027 0.000 2.356 57 G HA2 0.094 4.078 3.960 0.040 0.000 0.294 57 G HA3 0.094 4.170 3.960 0.194 0.000 0.294 57 G C -3.015 171.975 174.900 0.151 0.000 1.423 57 G CA 0.568 45.726 45.100 0.095 0.000 0.806 57 G HN -0.780 7.479 8.290 0.029 0.048 0.527 58 D N -0.253 120.251 120.400 0.173 0.000 2.411 58 D HA 0.171 4.850 4.640 0.064 0.000 0.251 58 D C 0.552 176.945 176.300 0.155 0.000 1.201 58 D CA 0.368 54.423 54.000 0.091 0.000 0.996 58 D CB 1.671 42.462 40.800 -0.015 0.000 1.101 58 D HN -0.379 8.098 8.370 0.179 0.000 0.504 59 G N -1.909 106.926 108.800 0.058 0.000 2.537 59 G HA2 0.314 4.316 3.960 0.044 0.000 0.297 59 G HA3 0.314 4.355 3.960 -0.045 -0.108 0.297 59 G C -0.466 174.520 174.900 0.144 0.000 1.310 59 G CA -0.506 44.625 45.100 0.052 0.000 1.027 59 G HN 0.144 8.439 8.290 0.009 0.000 0.505 60 Y N -2.258 117.973 120.300 -0.115 0.000 2.645 60 Y HA 0.469 5.009 4.550 -0.402 -0.231 0.307 60 Y C -0.054 175.583 175.900 -0.438 0.000 1.151 60 Y CA -4.001 53.880 58.100 -0.366 0.000 1.291 60 Y CB -0.985 37.311 38.460 -0.273 0.000 1.135 60 Y HN -0.355 8.181 8.280 0.427 0.000 0.523 61 I N -5.841 114.712 120.570 -0.029 0.000 2.916 61 I HA -0.141 3.881 4.170 -0.248 0.000 0.267 61 I C 0.753 176.761 176.117 -0.182 0.000 1.263 61 I CA 0.747 61.979 61.300 -0.113 0.000 1.471 61 I CB -0.408 37.656 38.000 0.107 0.000 1.089 61 I HN -0.555 7.665 8.210 0.158 0.085 0.468 62 G N -0.920 107.733 108.800 -0.245 0.000 2.175 62 G HA2 -0.278 3.605 3.960 -0.129 0.000 0.182 62 G HA3 -0.278 3.661 3.960 -0.036 0.000 0.182 62 G C 0.189 175.039 174.900 -0.083 0.000 1.003 62 G CA -0.050 44.974 45.100 -0.126 0.000 0.666 62 G HN -0.283 7.797 8.290 -0.274 0.046 0.506 63 S N 1.222 116.869 115.700 -0.088 0.000 2.335 63 S HA -0.259 4.191 4.470 -0.034 0.000 0.216 63 S C 0.606 175.162 174.600 -0.073 0.000 1.032 63 S CA 2.216 60.382 58.200 -0.056 0.000 1.000 63 S CB 0.629 63.808 63.200 -0.035 0.000 0.928 63 S HN -0.099 8.157 8.310 -0.090 0.000 0.434 64 H N 1.422 120.268 119.070 -0.374 0.000 2.520 64 H HA 0.098 4.416 4.556 -0.397 0.000 0.284 64 H C -0.719 174.124 175.328 -0.809 0.000 1.037 64 H CA -0.096 55.571 56.048 -0.635 0.000 1.168 64 H CB 0.719 29.958 29.762 -0.872 0.000 1.497 64 H HN 0.030 8.196 8.280 -0.191 0.000 0.547 65 G N -1.940 106.659 108.800 -0.335 0.000 2.548 65 G HA2 -0.346 3.684 3.960 0.117 0.000 0.208 65 G HA3 -0.346 3.907 3.960 0.018 -0.282 0.208 65 G C -2.447 172.558 174.900 0.176 0.000 1.308 65 G CA -0.458 44.631 45.100 -0.017 0.000 0.924 65 G HN -0.082 7.972 8.290 -0.230 0.098 0.540 66 H N 1.272 120.507 119.070 0.275 0.000 2.551 66 H HA 0.160 4.953 4.556 0.396 0.000 0.321 66 H C -0.707 174.779 175.328 0.264 0.000 1.028 66 H CA -1.886 54.352 56.048 0.317 0.000 1.215 66 H CB 1.363 31.242 29.762 0.194 0.000 1.414 66 H HN 0.243 8.847 8.280 0.539 0.000 0.480 67 A N 6.389 129.346 122.820 0.229 0.000 2.540 67 A HA -0.296 3.681 4.320 -0.572 0.000 0.268 67 A C -0.994 176.545 177.584 -0.075 0.000 1.061 67 A CA 1.200 53.114 52.037 -0.204 0.000 0.821 67 A CB -0.456 18.399 19.000 -0.243 0.000 0.970 67 A HN 0.817 9.148 8.150 0.300 0.000 0.524 68 R N 5.853 126.247 120.500 -0.177 0.000 2.127 68 R HA -0.113 4.259 4.340 0.053 0.000 0.217 68 R C -0.033 176.292 176.300 0.043 0.000 1.074 68 R CA 1.509 57.571 56.100 -0.063 0.000 0.991 68 R CB 1.303 31.552 30.300 -0.086 0.000 0.895 68 R HN 0.231 8.194 8.270 -0.336 0.105 0.450 69 Y N -9.226 111.054 120.300 -0.033 0.000 2.774 69 Y HA 0.122 4.660 4.550 -0.019 0.000 0.346 69 Y C -2.903 172.964 175.900 -0.055 0.000 1.222 69 Y CA -2.296 55.786 58.100 -0.030 0.000 1.088 69 Y CB 0.551 39.004 38.460 -0.013 0.000 1.354 69 Y HN -0.701 7.203 8.280 -0.628 0.000 0.455 70 L N 0.322 121.689 121.223 0.241 0.000 2.334 70 L HA 0.591 5.144 4.340 0.053 -0.182 0.277 70 L C -0.085 176.949 176.870 0.274 0.000 1.075 70 L CA -0.898 54.037 54.840 0.157 0.000 0.804 70 L CB 1.873 43.977 42.059 0.075 0.000 1.174 70 L HN 0.398 8.763 8.230 0.224 0.000 0.438 71 A N 1.839 124.774 122.820 0.192 0.000 2.354 71 A HA 0.879 5.450 4.320 0.119 -0.180 0.321 71 A C -1.503 176.125 177.584 0.073 0.000 1.125 71 A CA -2.079 50.044 52.037 0.142 0.000 0.799 71 A CB 3.514 22.622 19.000 0.179 0.000 1.293 71 A HN 1.074 9.186 8.150 0.117 0.108 0.452 72 R N -0.589 119.942 120.500 0.052 0.000 2.441 72 R HA 0.348 4.857 4.340 0.038 -0.146 0.284 72 R C -0.488 175.836 176.300 0.039 0.000 1.070 72 R CA -0.576 55.547 56.100 0.038 0.000 1.047 72 R CB 1.270 31.586 30.300 0.026 0.000 1.016 72 R HN 0.482 8.669 8.270 0.044 0.109 0.477 73 c N 2.890 121.513 118.600 0.038 0.000 2.330 73 c HA 0.186 4.778 4.570 0.037 0.000 0.344 73 c C -1.389 172.719 174.090 0.031 0.000 1.273 73 c CA 0.663 57.014 56.329 0.037 0.000 1.879 73 c CB -0.847 41.689 42.510 0.044 0.000 2.376 73 c HN 0.158 8.289 8.230 0.039 0.122 0.534 74 L N 0.000 121.239 121.223 0.027 0.000 0.000 74 L HA 0.000 4.352 4.340 0.021 0.000 0.000 74 L CA 0.000 54.853 54.840 0.021 0.000 0.000 74 L CB 0.000 42.069 42.059 0.018 0.000 0.000 74 L HN 0.000 8.247 8.230 0.028 0.000 0.000