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 2fui_1_A DATA FIRST_RESID 1 DATA SEQUENCE GPLGSDTKLY cIcKTPYDES KFYIGcDRcQ NWYHGRcVGI LQSEAELIDE DATA SEQUENCE YVcPQcQSTE DA 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.900 174.900 -0.000 0.000 0.946 1 G CA 0.000 45.100 45.100 0.000 0.000 0.502 2 P HA 0.083 4.503 4.420 -0.001 0.000 0.266 2 P C 0.679 177.978 177.300 -0.001 0.000 1.193 2 P CA -0.559 62.540 63.100 -0.001 0.000 0.770 2 P CB 1.069 32.768 31.700 -0.001 0.000 0.836 3 L N 0.411 121.633 121.223 -0.001 0.000 2.127 3 L HA -0.270 4.069 4.340 -0.001 0.000 0.211 3 L C 1.120 177.989 176.870 -0.002 0.000 1.089 3 L CA 1.044 55.883 54.840 -0.001 0.000 0.757 3 L CB -0.370 41.688 42.059 -0.002 0.000 0.899 3 L HN 0.084 8.313 8.230 -0.002 0.000 0.434 4 G N -1.326 107.473 108.800 -0.002 0.000 2.756 4 G HA2 -0.247 3.711 3.960 -0.003 0.000 0.678 4 G HA3 -0.247 3.712 3.960 -0.002 0.000 0.678 4 G C -1.437 173.461 174.900 -0.004 0.000 1.349 4 G CA -0.342 44.756 45.100 -0.003 0.000 0.847 4 G HN 0.018 8.290 8.290 -0.002 0.017 0.548 5 S N -0.636 115.061 115.700 -0.006 0.000 2.541 5 S HA 0.110 4.576 4.470 -0.007 0.000 0.271 5 S C -1.090 173.504 174.600 -0.010 0.000 1.133 5 S CA -0.981 57.215 58.200 -0.008 0.000 0.876 5 S CB 1.007 64.201 63.200 -0.010 0.000 1.105 5 S HN 0.031 8.338 8.310 -0.006 0.000 0.470 6 D N 3.344 123.737 120.400 -0.011 0.000 2.368 6 D HA 0.194 4.827 4.640 -0.011 0.000 0.240 6 D C 0.324 176.610 176.300 -0.024 0.000 1.169 6 D CA 0.222 54.214 54.000 -0.014 0.000 0.906 6 D CB 0.539 41.332 40.800 -0.012 0.000 1.187 6 D HN -0.050 8.314 8.370 -0.010 0.000 0.435 7 T N -1.634 112.901 114.554 -0.032 0.000 2.788 7 T HA 0.026 4.345 4.350 -0.053 0.000 0.280 7 T C -0.784 173.867 174.700 -0.081 0.000 0.984 7 T CA -0.154 61.912 62.100 -0.057 0.000 0.972 7 T CB 0.996 69.828 68.868 -0.061 0.000 1.039 7 T HN -0.182 8.044 8.240 -0.024 0.000 0.530 8 K N -1.043 119.278 120.400 -0.132 0.000 2.349 8 K HA 0.155 4.412 4.320 -0.106 0.000 0.243 8 K C -0.719 175.698 176.600 -0.305 0.000 1.058 8 K CA -1.019 55.178 56.287 -0.149 0.000 0.871 8 K CB 1.386 33.827 32.500 -0.100 0.000 1.337 8 K HN 0.002 8.163 8.250 -0.149 0.000 0.469 9 L N -3.687 117.394 121.223 -0.237 0.000 2.444 9 L HA 0.091 4.139 4.340 -0.486 0.000 0.251 9 L C -1.140 175.463 176.870 -0.446 0.000 1.247 9 L CA 0.692 55.344 54.840 -0.314 0.000 0.825 9 L CB -0.587 41.470 42.059 -0.003 0.000 1.129 9 L HN 0.001 8.158 8.230 -0.122 0.000 0.527 10 Y N -2.814 117.545 120.300 0.098 0.000 2.269 10 Y HA -0.037 4.630 4.550 -0.006 -0.120 0.279 10 Y C 0.575 176.573 175.900 0.163 0.000 1.118 10 Y CA 0.960 59.092 58.100 0.053 0.000 1.145 10 Y CB 0.070 38.571 38.460 0.068 0.000 1.081 10 Y HN -0.456 8.033 8.280 0.348 0.000 0.501 11 c N 0.990 119.804 118.600 0.357 0.000 2.067 11 c HA -0.170 4.732 4.570 0.554 0.000 0.408 11 c C 1.427 175.685 174.090 0.279 0.000 1.539 11 c CA 0.070 56.581 56.329 0.303 0.000 1.434 11 c CB -1.110 41.319 42.510 -0.135 0.000 2.621 11 c HN -0.022 8.429 8.230 0.368 0.000 0.610 12 I N 1.905 122.621 120.570 0.244 0.000 2.874 12 I HA -0.354 3.859 4.170 0.071 0.000 0.271 12 I C -0.248 175.905 176.117 0.061 0.000 1.263 12 I CA 1.611 62.942 61.300 0.053 0.000 1.443 12 I CB -1.163 36.749 38.000 -0.147 0.000 1.100 12 I HN 0.260 8.681 8.210 0.352 0.000 0.480 13 c N -1.591 117.082 118.600 0.123 0.000 2.305 13 c HA 0.065 4.677 4.570 0.070 0.000 0.361 13 c C -0.116 174.052 174.090 0.130 0.000 1.312 13 c CA -1.719 54.683 56.329 0.122 0.000 1.705 13 c CB -1.614 41.003 42.510 0.179 0.000 1.882 13 c HN -0.607 7.591 8.230 0.175 0.138 0.587 14 K N -3.098 117.368 120.400 0.110 0.000 3.490 14 K HA -0.321 4.046 4.320 0.078 0.000 0.273 14 K C -1.282 175.394 176.600 0.127 0.000 0.916 14 K CA 1.352 57.695 56.287 0.092 0.000 0.718 14 K CB -3.046 29.487 32.500 0.055 0.000 1.477 14 K HN -0.026 8.150 8.250 0.097 0.132 0.452 15 T N -3.750 110.924 114.554 0.200 0.000 3.395 15 T HA 0.310 4.766 4.350 0.176 0.000 0.330 15 T C -2.827 172.068 174.700 0.325 0.000 1.076 15 T CA -2.515 59.736 62.100 0.251 0.000 1.070 15 T CB 1.278 70.331 68.868 0.308 0.000 1.119 15 T HN -0.575 7.792 8.240 0.212 0.000 0.462 16 P HA -0.068 4.623 4.420 0.451 0.000 0.270 16 P C -1.268 176.325 177.300 0.488 0.000 1.227 16 P CA -0.364 62.980 63.100 0.407 0.000 0.788 16 P CB 0.904 32.780 31.700 0.293 0.000 0.926 17 Y N -0.064 120.463 120.300 0.377 0.000 2.578 17 Y HA -0.384 3.993 4.550 -0.287 0.000 0.339 17 Y C -0.761 175.163 175.900 0.040 0.000 1.231 17 Y CA 2.168 60.154 58.100 -0.191 0.000 1.461 17 Y CB 0.911 38.828 38.460 -0.905 0.000 1.323 17 Y HN 0.063 8.945 8.280 1.003 0.000 0.590 18 D N 7.063 127.469 120.400 0.009 0.000 2.602 18 D HA 0.265 5.061 4.640 0.259 0.000 0.245 18 D C -0.333 176.118 176.300 0.252 0.000 1.325 18 D CA -0.706 53.427 54.000 0.222 0.000 0.952 18 D CB 2.102 43.020 40.800 0.195 0.000 1.317 18 D HN 0.259 8.235 8.370 -0.657 0.000 0.577 19 E N 1.970 122.372 120.200 0.336 0.000 2.273 19 E HA -0.368 4.275 4.350 0.489 0.000 0.198 19 E C 0.270 176.995 176.600 0.208 0.000 1.002 19 E CA 3.204 59.793 56.400 0.314 0.000 0.828 19 E CB -0.097 29.709 29.700 0.177 0.000 0.747 19 E HN 0.496 9.035 8.360 0.298 0.000 0.491 20 S N -2.559 113.230 115.700 0.149 0.000 2.406 20 S HA -0.121 4.407 4.470 0.097 0.000 0.228 20 S C -0.322 174.328 174.600 0.084 0.000 1.020 20 S CA 1.703 59.962 58.200 0.098 0.000 0.965 20 S CB 0.334 63.571 63.200 0.061 0.000 0.798 20 S HN -0.070 8.275 8.310 0.151 0.055 0.488 21 K N 0.550 120.987 120.400 0.061 0.000 2.123 21 K HA 0.112 4.329 4.320 -0.172 0.000 0.259 21 K C -2.141 174.380 176.600 -0.131 0.000 0.960 21 K CA -0.790 55.415 56.287 -0.136 0.000 0.872 21 K CB 1.857 34.243 32.500 -0.189 0.000 1.079 21 K HN -0.223 7.921 8.250 0.117 0.176 0.440 22 F N -1.296 118.497 119.950 -0.262 0.000 2.470 22 F HA 0.324 4.953 4.527 0.171 0.000 0.329 22 F C -1.936 173.556 175.800 -0.514 0.000 1.072 22 F CA -2.608 55.310 58.000 -0.137 0.000 0.989 22 F CB 1.928 40.897 39.000 -0.051 0.000 1.193 22 F HN -0.132 7.519 8.300 -1.083 0.000 0.481 23 Y N -1.663 118.707 120.300 0.118 0.000 2.633 23 Y HA 0.709 5.411 4.550 -0.100 -0.212 0.339 23 Y C 0.038 176.029 175.900 0.152 0.000 1.045 23 Y CA -1.899 56.228 58.100 0.044 0.000 1.098 23 Y CB 4.152 42.649 38.460 0.062 0.000 1.296 23 Y HN -0.192 8.481 8.280 0.654 0.000 0.494 24 I N -2.035 118.645 120.570 0.183 0.000 2.439 24 I HA 0.414 4.646 4.170 0.102 0.000 0.285 24 I C -1.392 174.861 176.117 0.227 0.000 1.021 24 I CA -2.393 58.895 61.300 -0.020 0.000 1.091 24 I CB 1.563 39.096 38.000 -0.778 0.000 1.242 24 I HN -0.258 8.052 8.210 0.168 0.000 0.439 25 G N 4.210 113.291 108.800 0.467 0.000 2.355 25 G HA2 -0.026 4.564 3.960 0.535 0.000 0.276 25 G HA3 -0.026 4.459 3.960 0.874 0.000 0.276 25 G C -0.622 174.564 174.900 0.476 0.000 1.198 25 G CA -1.150 44.322 45.100 0.620 0.000 0.876 25 G HN 0.058 8.586 8.290 0.398 0.000 0.478 26 c N 7.529 126.261 118.600 0.219 0.000 2.421 26 c HA -0.331 4.500 4.570 0.231 -0.122 0.401 26 c C 0.692 174.845 174.090 0.104 0.000 1.493 26 c CA 1.188 57.618 56.329 0.168 0.000 1.416 26 c CB -2.038 40.494 42.510 0.037 0.000 2.451 26 c HN 0.683 8.731 8.230 -0.103 0.120 0.624 27 D N 6.924 127.380 120.400 0.093 0.000 2.158 27 D HA -0.250 4.472 4.640 0.137 0.000 0.197 27 D C 1.209 177.539 176.300 0.050 0.000 0.995 27 D CA 3.267 57.317 54.000 0.083 0.000 0.846 27 D CB 0.106 40.929 40.800 0.038 0.000 0.941 27 D HN 0.298 8.691 8.370 0.038 0.000 0.456 28 R N -3.536 116.973 120.500 0.016 0.000 2.373 28 R HA 0.061 4.413 4.340 0.019 0.000 0.221 28 R C 0.355 176.653 176.300 -0.004 0.000 0.893 28 R CA 0.502 56.607 56.100 0.007 0.000 1.049 28 R CB 0.553 30.849 30.300 -0.005 0.000 1.119 28 R HN -0.141 8.115 8.270 -0.001 0.013 0.535 29 c N -1.070 117.520 118.600 -0.016 0.000 2.780 29 c HA 0.285 4.836 4.570 -0.031 0.000 0.287 29 c C 0.155 174.161 174.090 -0.140 0.000 1.288 29 c CA -2.043 54.261 56.329 -0.040 0.000 1.713 29 c CB -0.855 41.659 42.510 0.006 0.000 1.955 29 c HN -0.472 7.653 8.230 -0.003 0.103 0.613 30 Q N -1.452 118.262 119.800 -0.144 0.000 2.372 30 Q HA -0.562 3.757 4.340 -0.122 -0.052 0.333 30 Q C -2.158 173.273 176.000 -0.949 0.000 1.285 30 Q CA 1.010 56.657 55.803 -0.261 0.000 0.983 30 Q CB -3.004 25.731 28.738 -0.005 0.000 1.229 30 Q HN -0.133 8.027 8.270 -0.050 0.080 0.442 31 N N -2.474 115.441 118.700 -1.309 0.000 2.509 31 N HA 0.245 3.637 4.740 -2.247 0.000 0.280 31 N C -2.596 171.658 175.510 -2.092 0.000 1.306 31 N CA -1.245 50.726 53.050 -1.799 0.000 0.782 31 N CB 3.771 41.869 38.487 -0.648 0.000 1.493 31 N HN -0.216 7.749 8.380 -0.798 -0.063 0.498 32 W N -2.991 117.998 121.300 -0.518 0.000 2.839 32 W HA 0.520 5.045 4.660 -0.564 -0.203 0.334 32 W C -2.088 174.130 176.519 -0.502 0.000 1.064 32 W CA -2.024 55.004 57.345 -0.527 0.000 1.236 32 W CB 1.655 31.009 29.460 -0.176 0.000 1.405 32 W HN 0.323 7.583 8.180 -1.533 0.000 0.478 33 Y N -3.904 116.643 120.300 0.412 0.000 2.477 33 Y HA 0.402 4.950 4.550 -0.003 0.000 0.347 33 Y C 0.410 176.037 175.900 -0.455 0.000 0.981 33 Y CA -2.278 55.846 58.100 0.041 0.000 1.033 33 Y CB 2.527 40.984 38.460 -0.005 0.000 1.245 33 Y HN -0.367 7.780 8.280 -0.221 0.000 0.455 34 H N 1.963 120.711 119.070 -0.536 0.000 3.038 34 H HA -0.014 3.787 4.556 -1.754 -0.298 0.338 34 H C 1.870 176.849 175.328 -0.581 0.000 1.041 34 H CA 1.202 56.639 56.048 -1.019 0.000 1.394 34 H CB -0.420 28.898 29.762 -0.740 0.000 1.357 34 H HN 0.823 8.170 8.280 -1.554 0.000 0.600 35 G N 1.984 110.389 108.800 -0.659 0.000 2.631 35 G HA2 -0.510 3.459 3.960 0.015 0.000 0.219 35 G HA3 -0.510 3.573 3.960 0.205 0.000 0.219 35 G C 0.821 175.706 174.900 -0.026 0.000 1.214 35 G CA 2.577 47.627 45.100 -0.084 0.000 0.785 35 G HN -0.067 7.288 8.290 -1.560 0.000 0.596 36 R N -1.716 118.750 120.500 -0.056 0.000 2.237 36 R HA -0.147 4.274 4.340 0.018 -0.071 0.219 36 R C 2.186 178.486 176.300 -0.001 0.000 1.080 36 R CA 1.272 57.363 56.100 -0.014 0.000 0.995 36 R CB -1.963 28.319 30.300 -0.030 0.000 0.875 36 R HN -0.059 8.128 8.270 -0.138 0.000 0.462 37 c N -1.595 117.019 118.600 0.023 0.000 2.403 37 c HA -0.254 4.399 4.570 0.139 0.000 0.279 37 c C 0.409 174.529 174.090 0.049 0.000 1.269 37 c CA 2.504 58.911 56.329 0.131 0.000 1.774 37 c CB -1.696 40.984 42.510 0.283 0.000 1.993 37 c HN -0.242 7.781 8.230 -0.029 0.190 0.496 38 V N -6.155 113.772 119.914 0.021 0.000 3.477 38 V HA 0.350 4.439 4.120 -0.052 0.000 0.297 38 V C -0.202 175.901 176.094 0.015 0.000 1.433 38 V CA -1.514 60.775 62.300 -0.018 0.000 1.052 38 V CB 0.492 32.286 31.823 -0.048 0.000 0.895 38 V HN -0.743 7.441 8.190 0.032 0.026 0.438 39 G N 0.864 109.679 108.800 0.025 0.000 2.303 39 G HA2 -0.387 3.587 3.960 0.024 0.000 0.260 39 G HA3 -0.387 3.587 3.960 0.023 0.000 0.260 39 G C -1.378 173.554 174.900 0.054 0.000 1.106 39 G CA 0.395 45.513 45.100 0.030 0.000 0.900 39 G HN -0.177 7.888 8.290 0.021 0.238 0.495 40 I N -1.391 119.219 120.570 0.068 0.000 3.023 40 I HA 0.292 4.516 4.170 0.090 0.000 0.312 40 I C -0.682 175.490 176.117 0.092 0.000 1.056 40 I CA -2.127 59.227 61.300 0.090 0.000 1.033 40 I CB 2.696 40.759 38.000 0.106 0.000 1.233 40 I HN -0.250 7.891 8.210 0.058 0.104 0.462 41 L N 2.140 123.413 121.223 0.083 0.000 2.476 41 L HA -0.102 4.276 4.340 0.062 0.000 0.264 41 L C 0.754 177.674 176.870 0.085 0.000 1.224 41 L CA 0.456 55.336 54.840 0.066 0.000 0.821 41 L CB 0.064 42.145 42.059 0.037 0.000 1.101 41 L HN -0.016 8.264 8.230 0.083 0.000 0.488 42 Q N -0.341 119.482 119.800 0.037 0.000 2.123 42 Q HA -0.232 4.159 4.340 0.086 0.000 0.196 42 Q C 2.390 178.227 176.000 -0.271 0.000 0.958 42 Q CA 2.662 58.421 55.803 -0.072 0.000 0.841 42 Q CB 0.201 28.903 28.738 -0.061 0.000 0.915 42 Q HN 0.418 8.700 8.270 0.022 0.000 0.455 43 S N 0.410 116.025 115.700 -0.141 0.000 2.368 43 S HA -0.242 4.120 4.470 -0.180 0.000 0.225 43 S C 1.720 176.257 174.600 -0.105 0.000 1.030 43 S CA 2.696 60.817 58.200 -0.131 0.000 0.999 43 S CB -0.260 62.900 63.200 -0.066 0.000 0.844 43 S HN -0.038 8.226 8.310 -0.077 0.000 0.459 44 E N -0.072 120.101 120.200 -0.045 0.000 2.352 44 E HA -0.279 4.084 4.350 0.022 0.000 0.203 44 E C 0.175 176.754 176.600 -0.035 0.000 1.024 44 E CA 2.313 58.714 56.400 0.001 0.000 0.842 44 E CB -0.637 29.092 29.700 0.050 0.000 0.753 44 E HN 0.431 8.696 8.360 -0.025 0.079 0.508 45 A N -2.684 120.058 122.820 -0.130 0.000 1.898 45 A HA -0.112 4.184 4.320 -0.039 0.000 0.214 45 A C 1.268 178.774 177.584 -0.130 0.000 1.183 45 A CA 2.090 54.025 52.037 -0.170 0.000 0.622 45 A CB 0.270 18.869 19.000 -0.667 0.000 0.824 45 A HN -0.320 7.475 8.150 -0.194 0.238 0.444 46 E N -2.830 117.275 120.200 -0.159 0.000 2.057 46 E HA -0.091 4.211 4.350 -0.080 0.000 0.190 46 E C 1.659 178.234 176.600 -0.042 0.000 0.969 46 E CA 1.372 57.714 56.400 -0.097 0.000 0.812 46 E CB 0.643 30.273 29.700 -0.117 0.000 0.777 46 E HN -0.082 8.046 8.360 -0.208 0.107 0.455 47 L N -3.624 117.578 121.223 -0.035 0.000 2.713 47 L HA 0.051 4.388 4.340 -0.004 0.000 0.245 47 L C -0.145 176.738 176.870 0.022 0.000 1.169 47 L CA 0.347 55.184 54.840 -0.006 0.000 0.962 47 L CB -1.508 40.548 42.059 -0.006 0.000 1.161 47 L HN -0.552 7.644 8.230 -0.055 0.000 0.427 48 I N -0.496 120.092 120.570 0.030 0.000 2.493 48 I HA -0.046 4.176 4.170 0.087 0.000 0.298 48 I C -1.581 174.587 176.117 0.084 0.000 0.998 48 I CA -0.681 60.664 61.300 0.075 0.000 1.137 48 I CB 2.069 40.121 38.000 0.087 0.000 1.310 48 I HN -0.518 7.529 8.210 0.008 0.167 0.445 49 D N 5.075 125.539 120.400 0.107 0.000 3.048 49 D HA 0.100 4.804 4.640 0.108 0.000 0.290 49 D C -1.146 175.218 176.300 0.107 0.000 1.667 49 D CA 0.778 54.837 54.000 0.098 0.000 0.835 49 D CB 0.117 40.955 40.800 0.063 0.000 1.438 49 D HN 0.310 8.752 8.370 0.119 0.000 0.463 50 E N -5.814 114.471 120.200 0.141 0.000 2.597 50 E HA -0.043 4.437 4.350 0.100 -0.069 0.150 50 E C -1.623 175.056 176.600 0.132 0.000 0.871 50 E CA -0.076 56.392 56.400 0.113 0.000 1.364 50 E CB 0.250 29.994 29.700 0.074 0.000 1.061 50 E HN -0.217 8.253 8.360 0.183 0.000 0.514 51 Y N 2.010 122.360 120.300 0.084 0.000 2.480 51 Y HA -0.061 4.538 4.550 0.082 0.000 0.338 51 Y C -2.248 173.719 175.900 0.111 0.000 1.220 51 Y CA 1.546 59.705 58.100 0.098 0.000 1.430 51 Y CB 0.609 39.143 38.460 0.124 0.000 1.311 51 Y HN -0.663 7.814 8.280 0.328 0.000 0.575 52 V N 3.881 123.072 119.914 -1.205 0.000 3.001 52 V HA 0.110 4.052 4.120 -0.449 -0.091 0.314 52 V C -0.549 174.777 176.094 -1.281 0.000 1.099 52 V CA -2.157 59.614 62.300 -0.883 0.000 0.989 52 V CB 3.831 35.433 31.823 -0.369 0.000 1.040 52 V HN -0.114 7.336 8.190 -1.234 0.000 0.434 53 c N 0.743 119.144 118.600 -0.331 0.000 2.595 53 c HA 0.443 5.246 4.570 0.389 0.000 0.384 53 c C 0.292 174.326 174.090 -0.092 0.000 1.289 53 c CA -3.501 52.875 56.329 0.078 0.000 2.372 53 c CB -0.555 42.195 42.510 0.401 0.000 2.593 53 c HN 0.184 8.325 8.230 -0.149 0.000 0.639 54 P HA -0.109 4.252 4.420 -0.099 0.000 0.221 54 P C 1.117 178.354 177.300 -0.106 0.000 1.155 54 P CA 1.970 64.997 63.100 -0.120 0.000 0.812 54 P CB 0.562 32.174 31.700 -0.147 0.000 0.801 55 Q N -2.367 117.363 119.800 -0.116 0.000 2.230 55 Q HA -0.171 4.127 4.340 -0.070 0.000 0.202 55 Q C 1.865 177.842 176.000 -0.038 0.000 0.963 55 Q CA 2.690 58.452 55.803 -0.068 0.000 0.866 55 Q CB -0.827 27.883 28.738 -0.047 0.000 0.931 55 Q HN 0.328 8.477 8.270 -0.163 0.023 0.452 56 c N -0.262 118.320 118.600 -0.029 0.000 2.432 56 c HA -0.185 4.373 4.570 -0.019 0.000 0.277 56 c C 2.428 176.494 174.090 -0.042 0.000 1.249 56 c CA 2.122 58.433 56.329 -0.029 0.000 1.725 56 c CB -1.700 40.789 42.510 -0.035 0.000 2.028 56 c HN -0.076 8.016 8.230 -0.024 0.124 0.477 57 Q N -0.380 119.386 119.800 -0.057 0.000 2.152 57 Q HA -0.471 3.839 4.340 -0.050 0.000 0.206 57 Q C 2.209 178.186 176.000 -0.038 0.000 0.985 57 Q CA 3.385 59.157 55.803 -0.051 0.000 0.863 57 Q CB -0.487 28.216 28.738 -0.058 0.000 0.904 57 Q HN -0.291 7.937 8.270 -0.070 0.000 0.422 58 S N -4.356 111.322 115.700 -0.037 0.000 2.382 58 S HA -0.304 4.150 4.470 -0.027 0.000 0.228 58 S C 1.015 175.601 174.600 -0.023 0.000 1.027 58 S CA 2.631 60.813 58.200 -0.029 0.000 0.991 58 S CB -0.027 63.155 63.200 -0.030 0.000 0.823 58 S HN -0.435 7.742 8.310 -0.042 0.108 0.469 59 T N -2.914 111.626 114.554 -0.023 0.000 2.978 59 T HA -0.051 4.289 4.350 -0.016 0.000 0.262 59 T C 2.117 176.807 174.700 -0.017 0.000 1.063 59 T CA 1.423 63.512 62.100 -0.018 0.000 1.140 59 T CB 0.691 69.549 68.868 -0.016 0.000 0.886 59 T HN -0.424 7.673 8.240 -0.026 0.127 0.470 60 E N 2.227 122.414 120.200 -0.022 0.000 2.072 60 E HA -0.343 3.996 4.350 -0.018 0.000 0.218 60 E C 0.600 177.191 176.600 -0.016 0.000 1.051 60 E CA 2.439 58.827 56.400 -0.020 0.000 0.880 60 E CB 0.245 29.928 29.700 -0.027 0.000 0.783 60 E HN 0.310 8.459 8.360 -0.026 0.195 0.473 61 D N -5.443 114.947 120.400 -0.016 0.000 2.643 61 D HA 0.094 4.727 4.640 -0.011 0.000 0.283 61 D C -1.819 174.473 176.300 -0.013 0.000 1.242 61 D CA -1.015 52.978 54.000 -0.013 0.000 0.863 61 D CB 1.311 42.104 40.800 -0.012 0.000 1.382 61 D HN -0.648 7.710 8.370 -0.019 0.000 0.444 62 A N 0.000 122.814 122.820 -0.011 0.000 0.000 62 A HA 0.000 4.313 4.320 -0.012 0.000 0.000 62 A CA 0.000 52.031 52.037 -0.010 0.000 0.000 62 A CB 0.000 18.995 19.000 -0.009 0.000 0.000 62 A HN 0.000 8.144 8.150 -0.009 0.000 0.000