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 2cur_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGCVK CNKAITSGGI TYQDQPWHAD CFVCVTCSKK LAGQRFTAVE DATA SEQUENCE DQYYCVDCYK NFVSGPSSG 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 0.000 1 G HA3 0.000 3.958 3.960 -0.004 0.000 0.000 1 G C 0.000 174.898 174.900 -0.004 0.000 0.000 1 G CA 0.000 45.098 45.100 -0.004 0.000 0.000 2 S N 4.500 120.198 115.700 -0.004 0.000 2.498 2 S HA 0.050 4.517 4.470 -0.005 0.000 0.314 2 S C -0.067 174.530 174.600 -0.005 0.000 1.141 2 S CA -0.045 58.152 58.200 -0.005 0.000 1.087 2 S CB 0.270 63.467 63.200 -0.005 0.000 1.178 2 S HN 0.046 8.354 8.310 -0.004 0.000 0.533 3 S N 7.842 123.539 115.700 -0.005 0.000 2.577 3 S HA 0.241 4.708 4.470 -0.005 0.000 0.294 3 S C -0.918 173.678 174.600 -0.006 0.000 1.161 3 S CA -0.015 58.181 58.200 -0.005 0.000 1.143 3 S CB -0.138 63.059 63.200 -0.005 0.000 0.991 3 S HN 0.068 8.375 8.310 -0.005 0.000 0.475 4 G N 3.457 112.253 108.800 -0.006 0.000 2.532 4 G HA2 0.213 4.169 3.960 -0.007 0.000 0.300 4 G HA3 0.213 4.167 3.960 -0.009 0.000 0.300 4 G C -0.870 174.024 174.900 -0.009 0.000 1.911 4 G CA 0.211 45.306 45.100 -0.008 0.000 0.948 4 G HN -0.026 8.260 8.290 -0.006 0.000 0.453 5 S N 3.063 118.759 115.700 -0.007 0.000 2.632 5 S HA 0.202 4.667 4.470 -0.008 0.000 0.271 5 S C 1.121 175.714 174.600 -0.013 0.000 1.260 5 S CA -0.798 57.397 58.200 -0.007 0.000 1.010 5 S CB 1.423 64.621 63.200 -0.002 0.000 0.965 5 S HN -0.064 8.244 8.310 -0.005 0.000 0.534 6 S N 2.324 118.014 115.700 -0.017 0.000 2.359 6 S HA -0.270 4.179 4.470 -0.035 0.000 0.223 6 S C 0.100 174.675 174.600 -0.041 0.000 1.039 6 S CA 2.202 60.384 58.200 -0.031 0.000 1.042 6 S CB 0.295 63.478 63.200 -0.029 0.000 0.915 6 S HN 0.317 8.619 8.310 -0.013 0.000 0.439 7 G N -1.824 106.964 108.800 -0.020 0.000 2.645 7 G HA2 -0.336 3.652 3.960 0.046 0.000 0.246 7 G HA3 -0.336 3.689 3.960 0.011 -0.058 0.246 7 G C -0.661 174.192 174.900 -0.078 0.000 1.322 7 G CA -0.636 44.464 45.100 -0.000 0.000 0.898 7 G HN -0.697 7.587 8.290 -0.010 0.000 0.573 8 C N -2.010 117.199 119.300 -0.152 0.000 2.877 8 C HA 0.054 4.415 4.460 -0.305 -0.084 0.302 8 C C 2.165 176.885 174.990 -0.451 0.000 1.416 8 C CA -0.579 58.193 59.018 -0.410 0.000 2.113 8 C CB 1.550 28.771 27.740 -0.865 0.000 2.271 8 C HN -0.141 8.064 8.230 -0.041 0.000 0.729 9 V N -5.804 113.703 119.914 -0.678 0.000 3.644 9 V HA 0.075 3.989 4.120 -0.342 0.000 0.267 9 V C 0.505 176.267 176.094 -0.554 0.000 1.277 9 V CA 1.771 63.750 62.300 -0.534 0.000 1.096 9 V CB -0.142 31.394 31.823 -0.478 0.000 0.828 9 V HN -0.098 7.487 8.190 -1.008 0.000 0.446 10 K N 1.891 121.840 120.400 -0.753 0.000 1.997 10 K HA -0.169 3.902 4.320 -0.414 0.000 0.212 10 K C 0.965 177.373 176.600 -0.320 0.000 1.033 10 K CA 2.036 58.011 56.287 -0.520 0.000 0.950 10 K CB 0.115 32.301 32.500 -0.523 0.000 0.751 10 K HN -0.402 7.267 8.250 -0.968 0.000 0.444 11 C N -4.583 114.519 119.300 -0.329 0.000 2.594 11 C HA 0.358 4.729 4.460 -0.149 0.000 0.265 11 C C 0.192 175.073 174.990 -0.182 0.000 1.351 11 C CA -0.726 58.171 59.018 -0.203 0.000 1.744 11 C CB -0.071 27.581 27.740 -0.147 0.000 1.890 11 C HN -0.150 7.810 8.230 -0.450 0.000 0.551 12 N N -1.290 117.260 118.700 -0.250 0.000 2.746 12 N HA -0.440 4.449 4.740 -0.206 -0.273 0.250 12 N C -1.783 173.665 175.510 -0.103 0.000 1.055 12 N CA 1.413 54.358 53.050 -0.175 0.000 0.699 12 N CB -1.927 36.486 38.487 -0.123 0.000 0.919 12 N HN -0.084 8.027 8.380 -0.362 0.052 0.548 13 K N -2.126 118.224 120.400 -0.084 0.000 2.378 13 K HA 0.374 4.704 4.320 0.018 0.000 0.252 13 K C -0.773 175.917 176.600 0.151 0.000 0.931 13 K CA -1.973 54.346 56.287 0.052 0.000 0.794 13 K CB 2.943 35.515 32.500 0.121 0.000 1.181 13 K HN -0.985 7.143 8.250 -0.204 0.000 0.425 14 A N 3.984 126.853 122.820 0.081 0.000 2.609 14 A HA -0.139 4.216 4.320 0.058 0.000 0.232 14 A C -0.302 177.325 177.584 0.071 0.000 1.041 14 A CA 0.898 52.974 52.037 0.065 0.000 0.753 14 A CB 0.257 19.268 19.000 0.019 0.000 0.966 14 A HN 0.273 8.450 8.150 0.045 0.000 0.510 15 I N 2.198 122.797 120.570 0.049 0.000 2.365 15 I HA -0.090 3.901 4.170 -0.299 0.000 0.291 15 I C 0.791 176.851 176.117 -0.096 0.000 1.004 15 I CA -0.368 60.889 61.300 -0.071 0.000 1.311 15 I CB 0.518 38.532 38.000 0.023 0.000 1.401 15 I HN -0.032 8.211 8.210 0.055 0.000 0.491 16 T N 6.348 120.807 114.554 -0.159 0.000 2.619 16 T HA -0.059 4.247 4.350 -0.074 0.000 0.330 16 T C 0.718 175.379 174.700 -0.064 0.000 1.037 16 T CA -0.481 61.560 62.100 -0.099 0.000 1.005 16 T CB 1.237 70.040 68.868 -0.107 0.000 1.084 16 T HN 0.081 8.157 8.240 -0.273 0.000 0.521 17 S N 0.174 115.847 115.700 -0.046 0.000 2.871 17 S HA 0.017 4.471 4.470 -0.027 0.000 0.254 17 S C -0.535 174.047 174.600 -0.030 0.000 1.088 17 S CA 0.335 58.516 58.200 -0.031 0.000 1.166 17 S CB -0.906 62.280 63.200 -0.023 0.000 0.826 17 S HN 0.135 8.418 8.310 -0.046 0.000 0.471 18 G N 0.664 109.440 108.800 -0.040 0.000 5.515 18 G HA2 0.019 3.965 3.960 -0.024 0.000 0.198 18 G HA3 0.019 3.961 3.960 -0.030 0.000 0.198 18 G C -0.900 173.976 174.900 -0.039 0.000 0.858 18 G CA -0.090 44.991 45.100 -0.033 0.000 0.634 18 G HN -0.640 7.491 8.290 -0.053 0.127 0.290 19 G N 1.369 110.143 108.800 -0.043 0.000 2.829 19 G HA2 0.507 4.439 3.960 -0.047 0.000 0.173 19 G HA3 0.507 4.439 3.960 -0.047 0.000 0.173 19 G C -1.622 173.274 174.900 -0.007 0.000 1.476 19 G CA -1.076 44.002 45.100 -0.036 0.000 1.072 19 G HN -0.425 7.841 8.290 -0.039 0.000 0.577 20 I N -6.243 114.341 120.570 0.023 0.000 2.918 20 I HA 0.430 4.587 4.170 -0.023 0.000 0.301 20 I C -2.379 173.763 176.117 0.041 0.000 1.312 20 I CA -1.018 60.275 61.300 -0.012 0.000 1.007 20 I CB 3.623 41.560 38.000 -0.105 0.000 1.281 20 I HN -0.221 8.031 8.210 0.069 0.000 0.440 21 T N 4.560 119.121 114.554 0.011 0.000 2.812 21 T HA 0.635 5.249 4.350 0.193 -0.148 0.282 21 T C -1.679 173.044 174.700 0.039 0.000 0.990 21 T CA -0.380 61.770 62.100 0.083 0.000 0.960 21 T CB 1.394 70.299 68.868 0.061 0.000 0.948 21 T HN -0.007 8.214 8.240 -0.032 0.000 0.438 22 Y N 6.107 126.387 120.300 -0.033 0.000 2.393 22 Y HA 0.118 4.584 4.550 -0.141 0.000 0.341 22 Y C -0.658 175.266 175.900 0.040 0.000 0.988 22 Y CA -1.242 56.771 58.100 -0.146 0.000 1.078 22 Y CB 3.300 41.438 38.460 -0.537 0.000 1.203 22 Y HN 0.609 9.126 8.280 0.394 0.000 0.453 23 Q N 7.130 126.657 119.800 -0.455 0.000 2.434 23 Q HA -0.349 3.833 4.340 -0.264 0.000 0.299 23 Q C -1.316 174.706 176.000 0.037 0.000 1.286 23 Q CA 1.037 56.738 55.803 -0.171 0.000 0.872 23 Q CB -1.209 27.581 28.738 0.086 0.000 1.193 23 Q HN 0.750 8.464 8.270 -0.927 0.000 0.466 24 D N -6.180 114.228 120.400 0.013 0.000 2.837 24 D HA -0.280 4.380 4.640 0.033 0.000 0.230 24 D C -0.904 175.465 176.300 0.115 0.000 1.152 24 D CA 1.424 55.455 54.000 0.051 0.000 0.736 24 D CB -1.094 39.726 40.800 0.033 0.000 1.084 24 D HN 0.358 8.692 8.370 -0.051 0.006 0.429 25 Q N -3.064 116.860 119.800 0.207 0.000 2.372 25 Q HA 0.515 4.947 4.340 0.154 0.000 0.273 25 Q C -2.464 173.724 176.000 0.314 0.000 1.078 25 Q CA -2.757 53.203 55.803 0.262 0.000 0.806 25 Q CB 2.700 31.677 28.738 0.398 0.000 1.332 25 Q HN -0.112 8.145 8.270 0.223 0.147 0.435 26 P HA -0.044 4.462 4.420 0.144 0.000 0.271 26 P C -2.195 175.095 177.300 -0.017 0.000 1.233 26 P CA -0.004 63.148 63.100 0.086 0.000 0.764 26 P CB -0.155 31.550 31.700 0.008 0.000 0.825 27 W N 2.778 124.103 121.300 0.042 0.000 2.975 27 W HA 0.256 4.883 4.660 -0.054 0.000 0.342 27 W C -1.529 175.110 176.519 0.200 0.000 1.168 27 W CA -0.957 56.401 57.345 0.022 0.000 1.141 27 W CB 4.624 34.045 29.460 -0.065 0.000 1.445 27 W HN 0.499 8.869 8.180 0.317 0.000 0.560 28 H N -0.356 118.847 119.070 0.222 0.000 2.651 28 H HA 0.075 4.676 4.556 0.075 0.000 0.353 28 H C 0.258 175.678 175.328 0.154 0.000 1.178 28 H CA -2.071 54.049 56.048 0.120 0.000 1.224 28 H CB 3.230 33.025 29.762 0.055 0.000 1.702 28 H HN 0.090 8.605 8.280 0.392 0.000 0.550 29 A N 0.792 123.735 122.820 0.205 0.000 1.969 29 A HA -0.271 4.144 4.320 0.158 0.000 0.218 29 A C 0.364 178.042 177.584 0.156 0.000 1.169 29 A CA 2.896 55.023 52.037 0.150 0.000 0.635 29 A CB -0.137 18.909 19.000 0.077 0.000 0.810 29 A HN 0.565 8.799 8.150 0.140 0.000 0.445 30 D N -4.030 116.464 120.400 0.157 0.000 2.301 30 D HA -0.131 4.556 4.640 0.077 0.000 0.206 30 D C 1.297 177.665 176.300 0.114 0.000 0.979 30 D CA 2.422 56.488 54.000 0.109 0.000 0.874 30 D CB 0.053 40.906 40.800 0.088 0.000 0.968 30 D HN 0.155 8.613 8.370 0.185 0.023 0.510 31 C N -1.840 117.571 119.300 0.184 0.000 2.495 31 C HA -0.146 4.365 4.460 0.085 0.000 0.275 31 C C 0.302 175.488 174.990 0.326 0.000 1.392 31 C CA 1.406 60.529 59.018 0.175 0.000 1.766 31 C CB -1.249 26.517 27.740 0.043 0.000 1.933 31 C HN 0.203 8.492 8.230 0.254 0.093 0.519 32 F N 0.999 121.010 119.950 0.103 0.000 2.757 32 F HA 0.033 4.328 4.527 -0.386 0.000 0.292 32 F C -1.453 174.151 175.800 -0.327 0.000 1.204 32 F CA -0.902 56.971 58.000 -0.211 0.000 1.417 32 F CB -0.069 38.777 39.000 -0.255 0.000 1.001 32 F HN -0.442 8.049 8.300 0.373 0.033 0.508 33 V N -5.740 114.023 119.914 -0.252 0.000 2.612 33 V HA 0.548 4.600 4.120 -0.341 -0.137 0.301 33 V C -0.319 175.571 176.094 -0.339 0.000 1.046 33 V CA -3.177 58.955 62.300 -0.279 0.000 0.946 33 V CB 2.204 33.960 31.823 -0.111 0.000 1.003 33 V HN -0.837 7.173 8.190 -0.084 0.129 0.459 34 C N 1.033 120.142 119.300 -0.319 0.000 2.641 34 C HA -0.101 4.287 4.460 -0.400 -0.168 0.412 34 C C 1.872 176.707 174.990 -0.258 0.000 1.312 34 C CA -0.852 57.981 59.018 -0.308 0.000 1.838 34 C CB -0.359 27.270 27.740 -0.184 0.000 2.682 34 C HN -0.156 7.909 8.230 -0.275 0.000 0.627 35 V N -1.517 118.185 119.914 -0.354 0.000 3.351 35 V HA 0.173 4.201 4.120 -0.153 0.000 0.364 35 V C -0.957 175.039 176.094 -0.164 0.000 1.219 35 V CA 0.563 62.719 62.300 -0.241 0.000 1.382 35 V CB -2.373 29.301 31.823 -0.249 0.000 1.203 35 V HN 0.023 7.888 8.190 -0.541 0.000 0.448 36 T N 3.916 118.405 114.554 -0.108 0.000 3.431 36 T HA 0.141 4.508 4.350 0.028 0.000 0.207 36 T C 0.430 175.138 174.700 0.012 0.000 0.979 36 T CA 1.572 63.675 62.100 0.006 0.000 1.141 36 T CB 1.327 70.260 68.868 0.110 0.000 1.278 36 T HN -0.340 7.694 8.240 -0.131 0.127 0.334 37 C N 0.028 119.337 119.300 0.014 0.000 2.791 37 C HA 0.404 4.875 4.460 0.019 0.000 0.270 37 C C 0.095 175.082 174.990 -0.006 0.000 1.257 37 C CA -1.209 57.818 59.018 0.015 0.000 1.699 37 C CB 0.679 28.438 27.740 0.031 0.000 1.904 37 C HN -0.274 7.966 8.230 0.017 0.000 0.603 38 S N 0.341 116.021 115.700 -0.033 0.000 3.797 38 S HA -0.433 4.161 4.470 -0.074 -0.169 0.374 38 S C -1.200 173.379 174.600 -0.035 0.000 0.970 38 S CA 1.442 59.615 58.200 -0.045 0.000 1.177 38 S CB -1.826 61.359 63.200 -0.025 0.000 0.891 38 S HN -0.102 8.121 8.310 -0.048 0.059 0.491 39 K N 0.887 121.260 120.400 -0.045 0.000 2.110 39 K HA -0.011 4.304 4.320 -0.008 0.000 0.263 39 K C -0.629 175.943 176.600 -0.046 0.000 0.975 39 K CA -0.603 55.669 56.287 -0.026 0.000 0.895 39 K CB 2.070 34.567 32.500 -0.004 0.000 1.060 39 K HN -0.807 7.406 8.250 -0.062 0.000 0.448 40 K N 4.812 125.207 120.400 -0.009 0.000 2.245 40 K HA -0.164 4.158 4.320 0.003 0.000 0.281 40 K C 0.201 176.810 176.600 0.015 0.000 1.079 40 K CA 0.772 57.065 56.287 0.010 0.000 1.000 40 K CB -1.573 30.951 32.500 0.039 0.000 1.038 40 K HN 0.399 8.653 8.250 0.006 0.000 0.430 41 L N 2.503 123.689 121.223 -0.061 0.000 2.131 41 L HA -0.126 4.236 4.340 0.036 0.000 0.206 41 L C 0.710 177.715 176.870 0.224 0.000 1.087 41 L CA 1.257 56.060 54.840 -0.060 0.000 0.767 41 L CB 0.108 41.762 42.059 -0.675 0.000 0.917 41 L HN -0.172 7.974 8.230 -0.139 0.000 0.441 42 A N -1.635 121.388 122.820 0.338 0.000 2.580 42 A HA -0.250 4.333 4.320 0.437 0.000 0.244 42 A C 1.146 178.855 177.584 0.208 0.000 1.045 42 A CA 1.723 53.959 52.037 0.332 0.000 0.761 42 A CB -0.554 18.564 19.000 0.196 0.000 0.962 42 A HN -0.197 8.139 8.150 0.310 0.000 0.512 43 G N 3.951 112.872 108.800 0.202 0.000 2.550 43 G HA2 -0.225 3.798 3.960 0.106 0.000 0.233 43 G HA3 -0.225 3.795 3.960 0.100 0.000 0.233 43 G C -0.296 174.684 174.900 0.133 0.000 1.170 43 G CA 0.507 45.686 45.100 0.131 0.000 0.693 43 G HN 0.621 9.057 8.290 0.244 0.000 0.512 44 Q N 1.127 121.024 119.800 0.161 0.000 2.414 44 Q HA 0.052 4.446 4.340 0.090 0.000 0.206 44 Q C -0.700 175.394 176.000 0.156 0.000 1.058 44 Q CA -0.783 55.100 55.803 0.133 0.000 1.025 44 Q CB 1.024 29.833 28.738 0.118 0.000 1.196 44 Q HN -0.333 7.933 8.270 0.182 0.114 0.586 45 R N -1.586 118.966 120.500 0.087 0.000 2.202 45 R HA 0.330 4.633 4.340 -0.060 0.000 0.334 45 R C -1.323 175.009 176.300 0.053 0.000 1.036 45 R CA -0.254 55.850 56.100 0.007 0.000 0.878 45 R CB -0.245 30.037 30.300 -0.030 0.000 1.067 45 R HN 0.271 8.584 8.270 0.072 0.000 0.457 46 F N 2.435 122.358 119.950 -0.044 0.000 2.664 46 F HA 0.427 4.901 4.527 -0.089 0.000 0.329 46 F C -1.516 174.198 175.800 -0.144 0.000 1.090 46 F CA -2.277 55.670 58.000 -0.089 0.000 0.978 46 F CB 2.276 41.211 39.000 -0.108 0.000 1.378 46 F HN -0.031 8.013 8.300 -0.427 0.000 0.495 47 T N 3.208 117.813 114.554 0.085 0.000 2.840 47 T HA 0.255 4.435 4.350 -0.284 0.000 0.287 47 T C -1.689 173.108 174.700 0.162 0.000 0.991 47 T CA -0.516 61.489 62.100 -0.158 0.000 0.964 47 T CB 1.879 70.249 68.868 -0.829 0.000 0.954 47 T HN 0.199 8.595 8.240 0.261 0.000 0.438 48 A N 7.182 130.090 122.820 0.147 0.000 2.310 48 A HA 0.123 4.375 4.320 -0.114 0.000 0.300 48 A C -1.088 176.435 177.584 -0.102 0.000 1.269 48 A CA -0.502 51.544 52.037 0.015 0.000 0.909 48 A CB 0.130 19.225 19.000 0.158 0.000 1.144 48 A HN 0.394 8.571 8.150 0.044 0.000 0.540 49 V N 5.580 125.402 119.914 -0.155 0.000 2.472 49 V HA 0.012 4.101 4.120 -0.052 0.000 0.290 49 V C -0.044 175.966 176.094 -0.142 0.000 1.037 49 V CA -0.917 61.330 62.300 -0.089 0.000 0.908 49 V CB 2.281 34.077 31.823 -0.045 0.000 0.985 49 V HN -0.099 7.961 8.190 -0.217 0.000 0.454 50 E N 2.975 123.128 120.200 -0.079 0.000 2.200 50 E HA -0.395 3.921 4.350 -0.057 0.000 0.211 50 E C 0.418 176.984 176.600 -0.056 0.000 1.048 50 E CA 2.821 59.188 56.400 -0.055 0.000 0.851 50 E CB -0.158 29.532 29.700 -0.017 0.000 0.747 50 E HN 0.432 8.761 8.360 -0.052 0.000 0.462 51 D N -1.269 119.110 120.400 -0.035 0.000 2.092 51 D HA -0.013 4.635 4.640 0.013 0.000 0.203 51 D C 0.511 176.797 176.300 -0.024 0.000 0.978 51 D CA 1.589 55.593 54.000 0.006 0.000 0.861 51 D CB 0.219 41.053 40.800 0.057 0.000 1.005 51 D HN -0.026 8.308 8.370 -0.036 0.015 0.450 52 Q N -4.580 115.212 119.800 -0.013 0.000 2.831 52 Q HA 0.144 4.368 4.340 -0.193 0.000 0.322 52 Q C -1.926 173.897 176.000 -0.295 0.000 0.923 52 Q CA -1.410 54.301 55.803 -0.152 0.000 0.767 52 Q CB 2.538 31.184 28.738 -0.153 0.000 1.469 52 Q HN -0.335 8.005 8.270 0.118 0.000 0.496 53 Y N -1.805 118.281 120.300 -0.358 0.000 2.323 53 Y HA 0.293 4.920 4.550 -0.091 -0.132 0.331 53 Y C -0.302 175.288 175.900 -0.516 0.000 1.092 53 Y CA -0.812 57.072 58.100 -0.360 0.000 1.150 53 Y CB 1.168 39.227 38.460 -0.668 0.000 1.200 53 Y HN 0.235 8.530 8.280 0.024 0.000 0.472 54 Y N 0.200 120.510 120.300 0.018 0.000 2.406 54 Y HA 0.359 4.908 4.550 -0.001 0.000 0.340 54 Y C -1.015 174.934 175.900 0.081 0.000 0.975 54 Y CA -1.438 56.686 58.100 0.040 0.000 1.056 54 Y CB 3.203 41.709 38.460 0.076 0.000 1.210 54 Y HN 0.281 8.748 8.280 0.312 0.000 0.448 55 C N 1.943 121.342 119.300 0.164 0.000 2.652 55 C HA 0.045 4.599 4.460 0.156 0.000 0.412 55 C C 0.833 175.938 174.990 0.192 0.000 1.294 55 C CA -1.144 57.958 59.018 0.141 0.000 2.127 55 C CB 0.904 28.685 27.740 0.068 0.000 2.691 55 C HN 0.890 9.183 8.230 0.104 0.000 0.615 56 V N 2.134 122.135 119.914 0.146 0.000 2.511 56 V HA -0.516 3.697 4.120 0.155 0.000 0.257 56 V C 0.766 176.961 176.094 0.167 0.000 1.088 56 V CA 4.283 66.667 62.300 0.141 0.000 1.098 56 V CB 0.177 32.049 31.823 0.081 0.000 0.674 56 V HN -0.114 8.153 8.190 0.129 0.000 0.470 57 D N -0.971 119.511 120.400 0.138 0.000 2.084 57 D HA -0.205 4.497 4.640 0.103 0.000 0.196 57 D C 1.648 178.034 176.300 0.145 0.000 0.985 57 D CA 2.989 57.060 54.000 0.119 0.000 0.826 57 D CB -0.149 40.705 40.800 0.090 0.000 0.978 57 D HN -0.024 8.378 8.370 0.124 0.043 0.456 58 C N 0.238 119.648 119.300 0.183 0.000 2.476 58 C HA -0.128 4.432 4.460 0.166 0.000 0.278 58 C C 1.842 176.967 174.990 0.225 0.000 1.274 58 C CA 3.511 62.657 59.018 0.213 0.000 1.713 58 C CB -1.373 26.543 27.740 0.293 0.000 2.039 58 C HN -0.733 7.606 8.230 0.182 0.000 0.484 59 Y N 1.697 122.074 120.300 0.127 0.000 2.002 59 Y HA -0.653 3.871 4.550 -0.044 0.000 0.268 59 Y C 1.608 177.564 175.900 0.095 0.000 1.177 59 Y CA 4.398 62.534 58.100 0.060 0.000 1.111 59 Y CB -0.354 38.139 38.460 0.054 0.000 0.952 59 Y HN 0.642 9.051 8.280 0.386 0.102 0.491 60 K N -1.847 118.696 120.400 0.238 0.000 2.089 60 K HA -0.541 3.855 4.320 0.127 0.000 0.210 60 K C 2.308 178.932 176.600 0.041 0.000 1.048 60 K CA 3.981 60.344 56.287 0.127 0.000 0.926 60 K CB -0.399 32.180 32.500 0.132 0.000 0.714 60 K HN -0.457 7.991 8.250 0.331 0.000 0.448 61 N N -1.885 116.851 118.700 0.061 0.000 2.188 61 N HA -0.272 4.581 4.740 0.009 -0.108 0.184 61 N C 1.346 176.851 175.510 -0.008 0.000 1.018 61 N CA 2.674 55.741 53.050 0.029 0.000 0.858 61 N CB -0.457 38.063 38.487 0.054 0.000 0.989 61 N HN -0.817 7.534 8.380 0.101 0.090 0.426 62 F N 0.293 120.138 119.950 -0.176 0.000 2.060 62 F HA -0.397 4.015 4.527 -0.191 0.000 0.295 62 F C 2.013 177.638 175.800 -0.291 0.000 1.120 62 F CA 3.070 60.913 58.000 -0.261 0.000 1.205 62 F CB 0.354 39.108 39.000 -0.411 0.000 0.986 62 F HN -0.119 8.051 8.300 0.113 0.198 0.470 63 V N -3.225 116.685 119.914 -0.007 0.000 2.720 63 V HA -0.300 3.797 4.120 -0.040 0.000 0.256 63 V C 0.056 176.074 176.094 -0.126 0.000 1.082 63 V CA 2.259 64.494 62.300 -0.109 0.000 1.101 63 V CB 0.219 31.884 31.823 -0.264 0.000 0.693 63 V HN 0.079 8.201 8.190 -0.113 0.000 0.479 64 S N -0.182 115.454 115.700 -0.107 0.000 2.158 64 S HA 0.212 4.630 4.470 -0.087 0.000 0.160 64 S C -1.595 172.953 174.600 -0.087 0.000 1.693 64 S CA -0.641 57.511 58.200 -0.080 0.000 1.251 64 S CB 0.505 63.685 63.200 -0.034 0.000 1.153 64 S HN -0.565 7.562 8.310 -0.093 0.128 0.439 65 G N 2.202 110.923 108.800 -0.132 0.000 2.574 65 G HA2 0.394 4.305 3.960 -0.082 0.000 0.299 65 G HA3 0.394 4.311 3.960 -0.154 -0.049 0.299 65 G C -1.518 173.315 174.900 -0.111 0.000 1.298 65 G CA -1.841 43.187 45.100 -0.121 0.000 0.952 65 G HN -0.396 7.793 8.290 -0.168 0.000 0.477 66 P HA 0.063 4.446 4.420 -0.063 0.000 0.215 66 P C -0.538 176.713 177.300 -0.081 0.000 1.157 66 P CA 0.211 63.270 63.100 -0.069 0.000 0.859 66 P CB 0.634 32.305 31.700 -0.049 0.000 0.786 67 S N -1.687 113.959 115.700 -0.089 0.000 2.566 67 S HA 0.117 4.526 4.470 -0.101 0.000 0.273 67 S C -0.279 174.253 174.600 -0.114 0.000 1.157 67 S CA -0.368 57.776 58.200 -0.093 0.000 0.938 67 S CB 1.066 64.228 63.200 -0.063 0.000 1.087 67 S HN -0.215 8.043 8.310 -0.087 0.000 0.474 68 S N 5.181 120.795 115.700 -0.143 0.000 2.387 68 S HA 0.149 4.512 4.470 -0.178 0.000 0.221 68 S C 0.068 174.614 174.600 -0.091 0.000 1.041 68 S CA 0.968 59.071 58.200 -0.163 0.000 0.959 68 S CB 0.510 63.567 63.200 -0.238 0.000 0.843 68 S HN 0.331 8.556 8.310 -0.140 0.000 0.488 69 G N 0.000 108.757 108.800 -0.072 0.000 5.446 69 G HA2 0.000 nan 3.960 nan 0.000 0.244 69 G HA3 0.000 3.939 3.960 -0.035 0.000 0.244 69 G CA 0.000 45.075 45.100 -0.042 0.000 0.502 69 G HN 0.000 8.240 8.290 -0.083 0.000 0.925