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 1jc6_1_A DATA FIRST_RESID 1 DATA SEQUENCE KNRPTFcNLL PETGRcNALI PAFYYNSHLH KcQKFNYGGc GGNANNFKTI DATA SEQUENCE DEcQRTcAAK YGRSS 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 K HA 0.000 4.324 4.320 0.006 0.000 0.191 1 K C 0.000 176.607 176.600 0.012 0.000 0.988 1 K CA 0.000 56.291 56.287 0.007 0.000 0.838 1 K CB 0.000 32.504 32.500 0.007 0.000 1.064 2 N N 1.818 120.526 118.700 0.013 0.000 4.223 2 N HA -0.204 4.547 4.740 0.018 0.000 0.326 2 N C -1.649 173.879 175.510 0.029 0.000 2.055 2 N CA 0.349 53.411 53.050 0.020 0.000 3.058 2 N CB 0.397 38.896 38.487 0.019 0.000 0.298 2 N HN 0.091 8.477 8.380 0.011 0.000 0.838 3 R N 0.741 121.266 120.500 0.042 0.000 2.652 3 R HA 0.272 4.643 4.340 0.052 0.000 0.271 3 R C -1.007 175.352 176.300 0.098 0.000 1.129 3 R CA -0.896 55.246 56.100 0.070 0.000 1.200 3 R CB 0.338 30.697 30.300 0.098 0.000 1.146 3 R HN 0.154 8.446 8.270 0.037 0.000 0.581 4 P HA 0.178 4.669 4.420 0.119 0.000 0.289 4 P C -0.765 176.687 177.300 0.253 0.000 1.299 4 P CA -0.657 62.557 63.100 0.190 0.000 0.766 4 P CB 0.968 32.789 31.700 0.202 0.000 1.226 5 T N -5.388 109.289 114.554 0.206 0.000 3.228 5 T HA 0.211 4.570 4.350 0.015 0.000 0.278 5 T C 1.050 175.755 174.700 0.009 0.000 1.014 5 T CA -1.138 61.005 62.100 0.072 0.000 0.904 5 T CB -0.202 68.685 68.868 0.032 0.000 1.110 5 T HN -0.039 8.313 8.240 0.186 0.000 0.541 6 F N 1.350 121.304 119.950 0.006 0.000 2.225 6 F HA -0.283 4.214 4.527 -0.050 0.000 0.302 6 F C 1.578 177.357 175.800 -0.035 0.000 1.068 6 F CA 1.578 59.561 58.000 -0.028 0.000 1.327 6 F CB -1.704 37.279 39.000 -0.028 0.000 1.043 6 F HN -0.085 8.565 8.300 0.698 0.069 0.506 7 c N -0.832 117.118 118.600 -1.083 0.000 2.398 7 c HA -0.328 4.037 4.570 -0.639 -0.178 0.279 7 c C 1.813 175.766 174.090 -0.229 0.000 1.250 7 c CA 2.272 58.234 56.329 -0.611 0.000 1.786 7 c CB -1.952 40.375 42.510 -0.305 0.000 2.018 7 c HN 0.027 7.398 8.230 -1.355 0.046 0.494 8 N N -2.737 115.867 118.700 -0.159 0.000 2.376 8 N HA -0.107 4.622 4.740 -0.017 0.000 0.177 8 N C 0.405 175.844 175.510 -0.118 0.000 1.024 8 N CA 0.735 53.745 53.050 -0.066 0.000 0.893 8 N CB 0.203 38.683 38.487 -0.012 0.000 0.980 8 N HN -0.016 8.121 8.380 -0.179 0.136 0.439 9 L N 0.172 121.311 121.223 -0.141 0.000 2.517 9 L HA -0.258 4.026 4.340 -0.093 0.000 0.294 9 L C -0.947 175.767 176.870 -0.260 0.000 1.264 9 L CA 1.193 55.946 54.840 -0.145 0.000 0.839 9 L CB 0.839 42.844 42.059 -0.090 0.000 1.098 9 L HN -0.527 7.494 8.230 -0.129 0.131 0.525 10 L N 3.138 124.233 121.223 -0.212 0.000 2.276 10 L HA 0.422 4.566 4.340 -0.327 0.000 0.286 10 L C -1.532 175.179 176.870 -0.266 0.000 1.024 10 L CA -2.686 52.005 54.840 -0.248 0.000 0.826 10 L CB 1.048 43.021 42.059 -0.143 0.000 1.211 10 L HN 0.013 8.155 8.230 -0.148 0.000 0.422 11 P HA 0.230 4.489 4.420 -0.268 0.000 0.279 11 P C -2.189 174.984 177.300 -0.212 0.000 1.282 11 P CA -0.931 61.958 63.100 -0.352 0.000 0.788 11 P CB 1.244 32.585 31.700 -0.599 0.000 1.139 12 E N -1.455 118.671 120.200 -0.123 0.000 2.275 12 E HA 0.207 4.550 4.350 -0.011 0.000 0.270 12 E C 0.029 176.702 176.600 0.121 0.000 0.882 12 E CA -0.983 55.413 56.400 -0.007 0.000 0.758 12 E CB 2.947 32.649 29.700 0.003 0.000 1.195 12 E HN -0.169 8.223 8.360 -0.132 -0.110 0.419 13 T N 2.664 117.338 114.554 0.198 0.000 2.904 13 T HA -0.149 4.603 4.350 0.671 0.000 0.267 13 T C 0.801 175.675 174.700 0.289 0.000 1.059 13 T CA 2.526 64.852 62.100 0.376 0.000 1.137 13 T CB 0.357 69.386 68.868 0.268 0.000 0.879 13 T HN 0.461 8.784 8.240 0.137 0.000 0.467 14 G N -2.015 106.879 108.800 0.157 0.000 2.427 14 G HA2 -0.256 3.755 3.960 0.086 0.000 0.193 14 G HA3 -0.256 3.887 3.960 0.129 -0.107 0.193 14 G C -1.178 173.753 174.900 0.051 0.000 1.086 14 G CA -0.299 44.863 45.100 0.104 0.000 0.818 14 G HN -0.217 8.129 8.290 0.123 0.018 0.490 15 R N -4.918 115.607 120.500 0.043 0.000 3.758 15 R HA -0.298 4.055 4.340 0.022 0.000 0.299 15 R C -1.173 175.132 176.300 0.008 0.000 1.182 15 R CA 0.574 56.687 56.100 0.022 0.000 0.809 15 R CB -1.578 28.730 30.300 0.014 0.000 1.249 15 R HN -0.016 8.286 8.270 0.053 0.000 0.497 16 c N -3.284 115.320 118.600 0.007 0.000 3.301 16 c HA 0.313 4.869 4.570 -0.024 0.000 0.367 16 c C -1.656 172.427 174.090 -0.012 0.000 1.980 16 c CA -1.958 54.355 56.329 -0.026 0.000 1.349 16 c CB 3.365 45.825 42.510 -0.083 0.000 2.412 16 c HN -0.430 7.786 8.230 0.032 0.034 0.451 17 N N -0.590 118.085 118.700 -0.042 0.000 4.937 17 N HA -0.021 4.724 4.740 0.007 0.000 0.165 17 N C -2.268 173.217 175.510 -0.042 0.000 1.017 17 N CA 0.947 53.987 53.050 -0.016 0.000 1.167 17 N CB 2.629 41.123 38.487 0.011 0.000 1.558 17 N HN 0.006 8.343 8.380 -0.072 0.000 0.908 18 A N 1.842 124.634 122.820 -0.047 0.000 2.577 18 A HA 0.149 4.448 4.320 -0.035 0.000 0.297 18 A C -2.350 175.214 177.584 -0.034 0.000 1.060 18 A CA -0.489 51.519 52.037 -0.048 0.000 0.697 18 A CB 2.436 21.390 19.000 -0.077 0.000 1.281 18 A HN 0.138 8.269 8.150 -0.032 0.000 0.402 19 L N 3.028 124.236 121.223 -0.024 0.000 2.700 19 L HA 0.107 4.610 4.340 -0.022 -0.176 0.272 19 L C -1.253 175.612 176.870 -0.010 0.000 1.176 19 L CA 1.407 56.237 54.840 -0.017 0.000 0.961 19 L CB -0.373 41.681 42.059 -0.009 0.000 1.249 19 L HN 0.185 8.402 8.230 -0.022 0.000 0.487 20 I N 6.217 126.779 120.570 -0.013 0.000 2.710 20 I HA 0.279 4.466 4.170 0.028 0.000 0.290 20 I C -2.224 173.898 176.117 0.007 0.000 1.318 20 I CA -3.129 58.178 61.300 0.013 0.000 1.045 20 I CB 4.266 42.292 38.000 0.043 0.000 1.307 20 I HN -0.242 8.067 8.210 -0.036 -0.120 0.424 21 P HA 0.092 4.756 4.420 0.406 0.000 0.244 21 P C -2.137 175.339 177.300 0.294 0.000 1.723 21 P CA -0.372 62.898 63.100 0.283 0.000 1.110 21 P CB -2.003 29.812 31.700 0.192 0.000 1.972 22 A N 2.096 124.877 122.820 -0.065 0.000 2.274 22 A HA 0.494 5.009 4.320 -0.068 -0.237 0.309 22 A C -1.578 175.903 177.584 -0.170 0.000 1.226 22 A CA -1.827 49.946 52.037 -0.440 0.000 0.853 22 A CB 2.540 20.448 19.000 -1.821 0.000 1.146 22 A HN 0.196 8.162 8.150 -0.244 0.037 0.518 23 F N 3.119 123.114 119.950 0.075 0.000 2.588 23 F HA 1.010 5.816 4.527 0.144 -0.193 0.310 23 F C -1.127 174.962 175.800 0.483 0.000 1.082 23 F CA -1.692 56.460 58.000 0.253 0.000 0.929 23 F CB 4.750 43.886 39.000 0.227 0.000 1.254 23 F HN -0.213 8.348 8.300 0.535 0.060 0.455 24 Y N -2.956 117.650 120.300 0.509 0.000 2.725 24 Y HA 0.467 5.493 4.550 0.794 0.000 0.333 24 Y C -3.313 172.805 175.900 0.363 0.000 1.242 24 Y CA -1.943 56.391 58.100 0.390 0.000 1.059 24 Y CB 1.729 40.148 38.460 -0.068 0.000 1.306 24 Y HN 1.062 9.353 8.280 0.018 0.000 0.454 25 Y N 1.368 122.010 120.300 0.570 0.000 2.308 25 Y HA 0.338 5.151 4.550 0.194 -0.146 0.329 25 Y C -1.248 174.812 175.900 0.268 0.000 1.111 25 Y CA -0.387 57.880 58.100 0.278 0.000 1.179 25 Y CB 1.681 40.226 38.460 0.142 0.000 1.201 25 Y HN 0.358 9.143 8.280 0.841 0.000 0.483 26 N N 5.996 124.388 118.700 -0.513 0.000 2.417 26 N HA 0.242 4.979 4.740 -0.005 0.000 0.274 26 N C -0.275 174.918 175.510 -0.528 0.000 0.987 26 N CA -1.269 51.611 53.050 -0.284 0.000 0.912 26 N CB 1.892 40.279 38.487 -0.167 0.000 1.177 26 N HN 0.381 8.215 8.380 -0.911 0.000 0.490 27 S N 4.961 120.570 115.700 -0.153 0.000 2.368 27 S HA -0.233 4.156 4.470 -0.135 0.000 0.224 27 S C 0.847 175.386 174.600 -0.102 0.000 1.029 27 S CA 2.890 61.018 58.200 -0.120 0.000 0.988 27 S CB 0.295 63.475 63.200 -0.033 0.000 0.838 27 S HN 0.556 8.869 8.310 0.005 0.000 0.462 28 H N -0.864 118.174 119.070 -0.053 0.000 2.387 28 H HA -0.204 4.394 4.556 0.071 0.000 0.299 28 H C 1.776 177.121 175.328 0.028 0.000 1.090 28 H CA 2.975 59.033 56.048 0.017 0.000 1.332 28 H CB -0.105 29.652 29.762 -0.008 0.000 1.386 28 H HN -0.077 8.405 8.280 0.338 0.000 0.516 29 L N -2.530 118.727 121.223 0.057 0.000 2.341 29 L HA -0.108 4.258 4.340 0.043 0.000 0.214 29 L C -0.510 176.386 176.870 0.045 0.000 1.115 29 L CA 0.640 55.480 54.840 0.000 0.000 0.820 29 L CB 0.431 42.432 42.059 -0.098 0.000 0.944 29 L HN -0.597 7.539 8.230 0.002 0.095 0.452 30 H N -4.281 114.673 119.070 -0.194 0.000 2.899 30 H HA -0.393 4.229 4.556 0.109 0.000 0.282 30 H C -0.969 174.362 175.328 0.005 0.000 1.198 30 H CA 1.759 57.790 56.048 -0.028 0.000 1.140 30 H CB -2.216 27.576 29.762 0.050 0.000 1.317 30 H HN -0.143 7.867 8.280 -0.205 0.147 0.375 31 K N -4.403 115.810 120.400 -0.312 0.000 2.395 31 K HA 0.214 4.763 4.320 0.381 0.000 0.272 31 K C -2.381 174.106 176.600 -0.189 0.000 0.984 31 K CA -1.204 55.081 56.287 -0.003 0.000 0.816 31 K CB 4.629 37.152 32.500 0.038 0.000 1.504 31 K HN -0.630 7.198 8.250 -0.653 0.030 0.375 32 c N -0.552 118.108 118.600 0.100 0.000 2.382 32 c HA 0.545 5.357 4.570 0.190 -0.129 0.363 32 c C -1.178 172.904 174.090 -0.013 0.000 1.213 32 c CA -1.729 54.690 56.329 0.150 0.000 2.363 32 c CB 0.573 43.262 42.510 0.297 0.000 2.397 32 c HN 0.146 8.460 8.230 0.139 0.000 0.573 33 Q N 3.289 123.012 119.800 -0.128 0.000 2.315 33 Q HA 0.477 4.671 4.340 -0.244 0.000 0.273 33 Q C -2.401 173.273 176.000 -0.543 0.000 1.053 33 Q CA -1.438 54.166 55.803 -0.331 0.000 0.817 33 Q CB 2.815 31.301 28.738 -0.419 0.000 1.326 33 Q HN 1.140 9.257 8.270 -0.077 0.108 0.423 34 K N 1.744 121.697 120.400 -0.745 0.000 2.156 34 K HA 0.759 4.399 4.320 -1.408 -0.165 0.271 34 K C -1.188 175.116 176.600 -0.494 0.000 0.995 34 K CA -0.970 54.604 56.287 -1.190 0.000 0.890 34 K CB 1.628 33.078 32.500 -1.749 0.000 1.073 34 K HN 0.244 8.157 8.250 -0.561 0.000 0.454 35 F N 1.277 120.964 119.950 -0.439 0.000 2.618 35 F HA 0.263 4.673 4.527 -0.196 0.000 0.332 35 F C -2.230 173.535 175.800 -0.059 0.000 1.061 35 F CA -2.533 55.354 58.000 -0.190 0.000 0.974 35 F CB 2.116 41.072 39.000 -0.074 0.000 1.310 35 F HN 0.919 8.770 8.300 -0.523 0.135 0.491 36 N N -1.177 117.548 118.700 0.042 0.000 2.473 36 N HA 0.083 4.749 4.740 -0.123 0.000 0.291 36 N C -1.665 173.928 175.510 0.139 0.000 1.083 36 N CA -0.588 52.455 53.050 -0.012 0.000 0.951 36 N CB 1.954 40.465 38.487 0.041 0.000 1.164 36 N HN -0.018 8.505 8.380 0.237 0.000 0.480 37 Y N 4.539 124.779 120.300 -0.100 0.000 2.615 37 Y HA 0.134 4.747 4.550 0.104 0.000 0.341 37 Y C -1.988 173.912 175.900 -0.000 0.000 1.089 37 Y CA -1.117 56.986 58.100 0.004 0.000 1.049 37 Y CB 3.917 42.357 38.460 -0.034 0.000 1.296 37 Y HN -0.479 7.810 8.280 0.015 0.000 0.470 38 G N 0.550 108.744 108.800 -1.011 0.000 2.714 38 G HA2 0.207 3.961 3.960 -0.343 0.000 0.204 38 G HA3 0.207 3.907 3.960 -0.432 0.000 0.204 38 G C -0.853 173.580 174.900 -0.779 0.000 1.197 38 G CA 0.015 44.740 45.100 -0.625 0.000 0.642 38 G HN 0.350 7.516 8.290 -1.873 0.000 0.849 39 G N -1.490 106.677 108.800 -1.054 0.000 2.761 39 G HA2 -0.142 3.723 3.960 -0.159 0.000 0.230 39 G HA3 -0.142 3.706 3.960 -0.188 0.000 0.230 39 G C -0.975 173.847 174.900 -0.130 0.000 1.659 39 G CA 0.423 45.289 45.100 -0.390 0.000 0.998 39 G HN -0.455 7.121 8.290 -1.190 0.000 0.506 40 c N -1.761 116.784 118.600 -0.092 0.000 2.485 40 c HA 0.590 5.173 4.570 0.022 0.000 0.445 40 c C 0.318 174.497 174.090 0.148 0.000 1.404 40 c CA 0.496 56.845 56.329 0.033 0.000 2.577 40 c CB 2.519 45.025 42.510 -0.007 0.000 2.780 40 c HN 0.165 8.246 8.230 -0.248 0.000 0.574 41 G N -0.463 108.504 108.800 0.279 0.000 3.247 41 G HA2 0.479 4.526 3.960 0.146 0.000 0.163 41 G HA3 0.479 4.550 3.960 0.186 0.000 0.163 41 G C -1.971 173.083 174.900 0.256 0.000 1.206 41 G CA -1.058 44.179 45.100 0.228 0.000 0.918 41 G HN -0.178 8.338 8.290 0.376 0.000 0.625 42 G N 0.592 109.455 108.800 0.105 0.000 2.952 42 G HA2 -0.148 3.706 3.960 -0.176 0.000 0.431 42 G HA3 -0.148 3.733 3.960 -0.130 0.000 0.431 42 G C -1.422 173.433 174.900 -0.075 0.000 1.325 42 G CA -0.549 44.501 45.100 -0.083 0.000 1.146 42 G HN -0.444 7.902 8.290 0.095 0.000 0.581 43 N N 1.355 119.985 118.700 -0.117 0.000 2.643 43 N HA 0.091 4.784 4.740 -0.080 0.000 0.305 43 N C 0.631 176.065 175.510 -0.126 0.000 1.283 43 N CA -0.788 52.193 53.050 -0.115 0.000 0.946 43 N CB 0.782 39.181 38.487 -0.147 0.000 1.149 43 N HN -0.271 8.018 8.380 -0.152 0.000 0.600 44 A N -1.527 121.230 122.820 -0.105 0.000 1.902 44 A HA -0.195 4.059 4.320 -0.109 0.000 0.217 44 A C -0.194 177.345 177.584 -0.075 0.000 1.181 44 A CA 2.513 54.493 52.037 -0.095 0.000 0.623 44 A CB 0.030 18.976 19.000 -0.090 0.000 0.818 44 A HN 0.132 8.228 8.150 -0.091 0.000 0.443 45 N N -1.199 117.441 118.700 -0.100 0.000 2.406 45 N HA -0.176 4.499 4.740 -0.108 0.000 0.269 45 N C -1.636 173.600 175.510 -0.456 0.000 1.210 45 N CA 0.419 53.290 53.050 -0.298 0.000 0.966 45 N CB -0.853 37.260 38.487 -0.624 0.000 1.293 45 N HN -0.006 8.301 8.380 -0.121 0.000 0.491 46 N N 0.308 118.663 118.700 -0.575 0.000 3.392 46 N HA -0.002 4.948 4.740 0.350 0.000 0.223 46 N C -2.974 172.341 175.510 -0.324 0.000 1.137 46 N CA 0.036 52.998 53.050 -0.147 0.000 0.991 46 N CB 0.507 39.033 38.487 0.064 0.000 1.602 46 N HN -0.477 7.315 8.380 -0.980 0.000 0.702 47 F N 1.559 121.761 119.950 0.420 0.000 2.846 47 F HA 0.397 5.033 4.527 0.181 0.000 0.388 47 F C 0.979 176.889 175.800 0.184 0.000 1.259 47 F CA -1.955 56.196 58.000 0.251 0.000 1.118 47 F CB 1.711 40.861 39.000 0.249 0.000 1.512 47 F HN 0.567 8.983 8.300 0.265 0.043 0.502 48 K N -1.484 119.104 120.400 0.314 0.000 2.399 48 K HA 0.172 4.720 4.320 0.133 -0.149 0.196 48 K C -0.987 175.527 176.600 -0.143 0.000 1.103 48 K CA 0.572 56.923 56.287 0.106 0.000 0.986 48 K CB 1.540 34.070 32.500 0.051 0.000 0.952 48 K HN 0.357 8.810 8.250 0.338 0.000 0.541 49 T N -5.829 108.556 114.554 -0.281 0.000 2.661 49 T HA 0.098 3.077 4.350 -2.285 0.000 0.305 49 T C -0.347 174.035 174.700 -0.530 0.000 1.441 49 T CA -1.644 59.886 62.100 -0.949 0.000 0.999 49 T CB 1.664 70.198 68.868 -0.557 0.000 1.650 49 T HN -0.919 7.317 8.240 -0.007 0.000 0.489 50 I N -5.987 114.288 120.570 -0.491 0.000 2.676 50 I HA -0.000 4.255 4.170 0.142 0.000 0.259 50 I C 0.316 176.375 176.117 -0.097 0.000 1.194 50 I CA 1.913 63.173 61.300 -0.066 0.000 1.473 50 I CB -0.147 37.851 38.000 -0.003 0.000 1.096 50 I HN 0.237 8.033 8.210 -0.691 0.000 0.443 51 D N 0.726 121.034 120.400 -0.153 0.000 2.088 51 D HA -0.300 4.264 4.640 -0.127 0.000 0.196 51 D C 2.388 178.599 176.300 -0.149 0.000 0.983 51 D CA 4.072 57.993 54.000 -0.132 0.000 0.846 51 D CB -0.865 39.865 40.800 -0.116 0.000 0.992 51 D HN -0.049 8.165 8.370 -0.205 0.032 0.448 52 E N -0.704 119.398 120.200 -0.164 0.000 2.209 52 E HA -0.235 3.993 4.350 -0.204 0.000 0.196 52 E C 2.237 178.529 176.600 -0.512 0.000 0.993 52 E CA 2.770 59.019 56.400 -0.250 0.000 0.819 52 E CB -0.021 29.576 29.700 -0.172 0.000 0.745 52 E HN 0.203 8.480 8.360 -0.139 0.000 0.477 53 c N -1.659 116.705 118.600 -0.394 0.000 2.446 53 c HA -0.196 3.646 4.570 -1.212 0.000 0.279 53 c C 1.633 175.629 174.090 -0.156 0.000 1.366 53 c CA 2.443 58.555 56.329 -0.362 0.000 1.763 53 c CB -1.638 41.045 42.510 0.289 0.000 1.929 53 c HN -0.492 7.517 8.230 -0.190 0.107 0.509 54 Q N -0.121 119.601 119.800 -0.129 0.000 2.212 54 Q HA -0.149 4.151 4.340 -0.066 0.000 0.199 54 Q C 1.844 177.766 176.000 -0.130 0.000 0.950 54 Q CA 2.493 58.230 55.803 -0.110 0.000 0.863 54 Q CB 0.212 28.862 28.738 -0.147 0.000 0.944 54 Q HN -0.196 7.834 8.270 -0.143 0.154 0.465 55 R N -4.180 116.236 120.500 -0.139 0.000 2.200 55 R HA -0.001 4.501 4.340 -0.045 -0.189 0.208 55 R C 1.209 177.448 176.300 -0.102 0.000 1.033 55 R CA 2.402 58.447 56.100 -0.091 0.000 1.000 55 R CB 0.588 30.842 30.300 -0.077 0.000 0.906 55 R HN -0.412 7.756 8.270 -0.169 0.000 0.462 56 T N -1.496 112.956 114.554 -0.171 0.000 2.953 56 T HA 0.067 4.407 4.350 -0.017 0.000 0.247 56 T C 0.585 175.304 174.700 0.031 0.000 1.029 56 T CA 2.814 64.871 62.100 -0.072 0.000 1.144 56 T CB 0.909 69.670 68.868 -0.178 0.000 0.870 56 T HN -0.604 7.445 8.240 -0.269 0.030 0.446 57 c N -1.202 117.361 118.600 -0.062 0.000 2.525 57 c HA 0.219 4.716 4.570 -0.122 0.000 0.291 57 c C 0.412 174.227 174.090 -0.459 0.000 1.351 57 c CA -0.111 56.096 56.329 -0.203 0.000 1.771 57 c CB 0.021 42.441 42.510 -0.149 0.000 2.177 57 c HN -0.694 7.457 8.230 -0.131 0.000 0.510 58 A N -0.418 122.165 122.820 -0.394 0.000 2.450 58 A HA 0.234 4.245 4.320 -0.515 0.000 0.281 58 A C -1.241 176.254 177.584 -0.148 0.000 1.372 58 A CA -0.438 51.388 52.037 -0.352 0.000 0.886 58 A CB 1.193 20.064 19.000 -0.215 0.000 1.462 58 A HN -0.709 7.208 8.150 -0.264 0.076 0.514 59 A N -1.935 120.854 122.820 -0.050 0.000 2.256 59 A HA -0.028 4.292 4.320 -0.000 0.000 0.276 59 A C -0.780 176.855 177.584 0.086 0.000 1.259 59 A CA 0.255 52.312 52.037 0.034 0.000 0.813 59 A CB 0.467 19.526 19.000 0.099 0.000 1.200 59 A HN 0.014 8.141 8.150 -0.038 0.000 0.506 60 K N -1.349 119.117 120.400 0.110 0.000 2.138 60 K HA 0.142 4.525 4.320 0.106 0.000 0.263 60 K C -0.840 175.899 176.600 0.233 0.000 0.965 60 K CA -0.726 55.635 56.287 0.123 0.000 0.868 60 K CB 0.855 33.383 32.500 0.046 0.000 1.083 60 K HN 0.135 8.432 8.250 0.078 0.000 0.443 61 Y N 1.056 121.341 120.300 -0.026 0.000 2.650 61 Y HA 0.105 4.647 4.550 -0.014 0.000 0.331 61 Y C 0.642 176.531 175.900 -0.018 0.000 1.082 61 Y CA -1.132 56.957 58.100 -0.018 0.000 1.171 61 Y CB 1.713 40.163 38.460 -0.016 0.000 1.326 61 Y HN 0.049 8.474 8.280 0.241 0.000 0.513 62 G N 0.729 109.561 108.800 0.052 0.000 2.367 62 G HA2 -0.050 3.910 3.960 0.001 0.000 0.280 62 G HA3 -0.050 3.907 3.960 -0.004 0.000 0.280 62 G C -0.712 174.223 174.900 0.057 0.000 1.175 62 G CA 0.354 45.468 45.100 0.023 0.000 1.001 62 G HN 0.126 8.400 8.290 -0.026 0.000 0.437 63 R N 4.614 125.136 120.500 0.038 0.000 2.810 63 R HA 0.228 4.585 4.340 0.027 0.000 0.280 63 R C -1.163 175.144 176.300 0.012 0.000 1.517 63 R CA 0.595 56.712 56.100 0.028 0.000 1.063 63 R CB 0.690 31.009 30.300 0.030 0.000 1.275 63 R HN 0.121 8.407 8.270 0.026 0.000 0.464 64 S N 1.796 117.501 115.700 0.007 0.000 4.471 64 S HA 0.125 4.595 4.470 0.001 0.000 0.191 64 S C -0.704 173.897 174.600 0.001 0.000 1.128 64 S CA -0.336 57.866 58.200 0.002 0.000 1.153 64 S CB 0.496 63.696 63.200 -0.000 0.000 1.583 64 S HN 0.243 8.559 8.310 0.009 0.000 0.590 65 S N 0.000 115.701 115.700 0.001 0.000 0.000 65 S HA 0.000 4.470 4.470 -0.000 0.000 0.000 65 S CA 0.000 58.200 58.200 0.000 0.000 0.000 65 S CB 0.000 63.200 63.200 0.000 0.000 0.000 65 S HN 0.000 8.311 8.310 0.001 0.000 0.000