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 1f96_1_A DATA FIRST_RESID 1 DATA SEQUENCE MCDRKAVIKN ADMSEEMQQD SVECATQALE KYNIEKDIAA HIKKEFDKKY DATA SEQUENCE NPTWHCIVGR NFGSYVTHET KHFIYFYLGQ VAILLFKSG 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 4.494 4.480 0.024 0.000 0.227 1 M C 0.000 176.317 176.300 0.028 0.000 1.140 1 M CA 0.000 55.313 55.300 0.022 0.000 0.988 1 M CB 0.000 32.609 32.600 0.015 0.000 1.302 2 C N -2.028 117.292 119.300 0.033 0.000 5.401 2 C HA 0.107 4.595 4.460 0.047 0.000 0.389 2 C C -1.682 173.333 174.990 0.042 0.000 0.789 2 C CA 0.494 59.535 59.018 0.039 0.000 2.399 2 C CB 1.246 29.005 27.740 0.031 0.000 2.525 2 C HN -0.184 8.066 8.230 0.032 0.000 0.351 3 D N 1.140 121.561 120.400 0.035 0.000 2.472 3 D HA -0.157 4.504 4.640 0.035 0.000 0.237 3 D C -0.554 175.773 176.300 0.044 0.000 1.141 3 D CA 1.290 55.311 54.000 0.035 0.000 0.875 3 D CB 0.235 41.051 40.800 0.028 0.000 1.192 3 D HN -0.185 8.203 8.370 0.030 0.000 0.450 4 R N 2.139 122.670 120.500 0.050 0.000 2.764 4 R HA -0.051 4.323 4.340 0.057 0.000 0.250 4 R C -0.588 175.754 176.300 0.070 0.000 1.122 4 R CA -0.500 55.638 56.100 0.064 0.000 1.022 4 R CB 1.549 31.898 30.300 0.082 0.000 1.266 4 R HN -0.175 8.122 8.270 0.046 0.000 0.454 5 K N 4.365 124.807 120.400 0.071 0.000 1.969 5 K HA -0.091 4.264 4.320 0.059 0.000 0.220 5 K C -0.138 176.529 176.600 0.112 0.000 1.040 5 K CA 0.629 56.960 56.287 0.074 0.000 0.981 5 K CB -0.125 32.415 32.500 0.065 0.000 0.746 5 K HN 0.320 8.609 8.250 0.065 0.000 0.444 6 A N -0.768 122.140 122.820 0.147 0.000 2.379 6 A HA -0.259 4.377 4.320 0.228 -0.179 0.665 6 A C -0.587 177.142 177.584 0.243 0.000 0.178 6 A CA 0.332 52.515 52.037 0.244 0.000 0.125 6 A CB -0.281 18.950 19.000 0.384 0.000 3.856 6 A HN -0.135 8.088 8.150 0.121 0.000 0.531 7 V N -2.114 117.958 119.914 0.263 0.000 2.481 7 V HA 0.351 4.564 4.120 0.154 0.000 0.286 7 V C -1.305 174.984 176.094 0.324 0.000 1.042 7 V CA -1.644 60.789 62.300 0.221 0.000 0.928 7 V CB 1.338 33.247 31.823 0.144 0.000 0.986 7 V HN 0.068 8.424 8.190 0.276 0.000 0.462 8 I N 5.959 126.657 120.570 0.214 0.000 2.488 8 I HA 0.108 4.614 4.170 0.349 -0.127 0.299 8 I C -0.080 176.145 176.117 0.180 0.000 0.984 8 I CA -0.588 60.837 61.300 0.209 0.000 1.250 8 I CB 1.213 39.247 38.000 0.057 0.000 1.389 8 I HN 0.362 8.654 8.210 0.136 0.000 0.488 9 K N 4.411 124.929 120.400 0.197 0.000 2.665 9 K HA 0.141 4.510 4.320 0.082 0.000 0.197 9 K C 0.072 176.698 176.600 0.043 0.000 1.463 9 K CA 0.471 56.829 56.287 0.119 0.000 1.107 9 K CB 1.715 34.312 32.500 0.163 0.000 1.584 9 K HN 0.157 8.553 8.250 0.243 0.000 0.558 10 N N 0.937 119.646 118.700 0.016 0.000 2.635 10 N HA 0.164 4.900 4.740 -0.006 0.000 0.307 10 N C -1.913 173.463 175.510 -0.223 0.000 1.433 10 N CA -0.682 52.315 53.050 -0.088 0.000 0.973 10 N CB 0.288 38.691 38.487 -0.140 0.000 1.304 10 N HN -0.584 7.856 8.380 0.100 0.000 0.507 11 A N 0.768 123.529 122.820 -0.098 0.000 2.545 11 A HA -0.192 4.035 4.320 -0.155 0.000 0.253 11 A C -0.208 177.332 177.584 -0.073 0.000 1.074 11 A CA 1.556 53.530 52.037 -0.104 0.000 0.760 11 A CB -0.202 18.769 19.000 -0.048 0.000 1.005 11 A HN -0.209 7.854 8.150 -0.036 0.066 0.506 12 D N 2.814 123.160 120.400 -0.089 0.000 3.671 12 D HA 0.180 4.851 4.640 0.052 0.000 0.291 12 D C -2.004 174.325 176.300 0.048 0.000 1.373 12 D CA 0.510 54.527 54.000 0.028 0.000 0.753 12 D CB 1.437 42.341 40.800 0.173 0.000 1.338 12 D HN -0.011 8.272 8.370 -0.146 0.000 0.690 13 M N -1.391 118.227 119.600 0.030 0.000 2.755 13 M HA 0.125 4.798 4.480 0.107 -0.129 0.276 13 M C -2.116 174.220 176.300 0.060 0.000 1.129 13 M CA -0.202 55.138 55.300 0.067 0.000 0.832 13 M CB 4.224 36.860 32.600 0.059 0.000 1.700 13 M HN -0.434 7.859 8.290 0.006 0.000 0.518 14 S N 2.537 118.295 115.700 0.097 0.000 2.571 14 S HA -0.218 4.297 4.470 0.074 0.000 0.298 14 S C 1.050 175.686 174.600 0.060 0.000 1.280 14 S CA 1.670 59.924 58.200 0.090 0.000 1.052 14 S CB 0.543 63.823 63.200 0.133 0.000 0.799 14 S HN 0.663 9.051 8.310 0.129 0.000 0.501 15 E N 5.983 126.207 120.200 0.040 0.000 2.070 15 E HA -0.438 3.908 4.350 -0.006 0.000 0.197 15 E C 2.122 178.735 176.600 0.021 0.000 1.004 15 E CA 3.999 60.408 56.400 0.015 0.000 0.805 15 E CB -0.096 29.612 29.700 0.013 0.000 0.744 15 E HN 0.650 9.036 8.360 0.043 0.000 0.451 16 E N -0.757 119.473 120.200 0.050 0.000 2.085 16 E HA -0.295 4.213 4.350 0.038 -0.135 0.194 16 E C 2.501 179.149 176.600 0.080 0.000 0.994 16 E CA 2.843 59.280 56.400 0.061 0.000 0.801 16 E CB -0.791 28.958 29.700 0.082 0.000 0.743 16 E HN 0.431 8.826 8.360 0.058 0.000 0.453 17 M N -0.408 119.261 119.600 0.115 0.000 2.067 17 M HA -0.388 4.153 4.480 0.101 0.000 0.260 17 M C 2.307 178.664 176.300 0.095 0.000 1.069 17 M CA 3.791 59.168 55.300 0.127 0.000 1.117 17 M CB -0.181 32.524 32.600 0.175 0.000 1.334 17 M HN -0.248 8.043 8.290 0.128 0.075 0.407 18 Q N -2.066 117.738 119.800 0.008 0.000 2.124 18 Q HA -0.375 3.868 4.340 -0.160 0.000 0.202 18 Q C 2.558 178.449 176.000 -0.182 0.000 0.977 18 Q CA 3.141 58.862 55.803 -0.136 0.000 0.850 18 Q CB -0.841 27.788 28.738 -0.181 0.000 0.901 18 Q HN 0.087 8.369 8.270 0.020 0.000 0.429 19 Q N -0.018 119.732 119.800 -0.085 0.000 2.079 19 Q HA -0.396 3.878 4.340 -0.110 0.000 0.200 19 Q C 2.296 178.290 176.000 -0.010 0.000 0.974 19 Q CA 3.541 59.306 55.803 -0.063 0.000 0.840 19 Q CB -0.161 28.562 28.738 -0.024 0.000 0.898 19 Q HN 0.320 8.554 8.270 -0.043 0.010 0.430 20 D N -0.046 120.378 120.400 0.040 0.000 2.144 20 D HA -0.293 4.384 4.640 0.062 0.000 0.200 20 D C 2.041 178.467 176.300 0.210 0.000 0.978 20 D CA 3.458 57.512 54.000 0.090 0.000 0.833 20 D CB -0.099 40.722 40.800 0.036 0.000 0.961 20 D HN 0.361 8.571 8.370 0.041 0.184 0.470 21 S N -0.056 115.776 115.700 0.221 0.000 2.368 21 S HA -0.276 4.337 4.470 0.239 0.000 0.224 21 S C 1.890 176.572 174.600 0.136 0.000 1.029 21 S CA 3.756 62.041 58.200 0.143 0.000 0.988 21 S CB -0.244 62.925 63.200 -0.053 0.000 0.838 21 S HN -0.120 8.195 8.310 0.143 0.080 0.462 22 V N 2.069 121.983 119.914 0.001 0.000 2.295 22 V HA -0.519 3.914 4.120 0.520 0.000 0.246 22 V C 1.760 177.948 176.094 0.157 0.000 1.049 22 V CA 4.889 67.262 62.300 0.121 0.000 1.024 22 V CB -0.203 31.542 31.823 -0.130 0.000 0.648 22 V HN 0.002 8.106 8.190 -0.144 0.000 0.447 23 E N -0.635 119.621 120.200 0.094 0.000 2.072 23 E HA -0.273 4.131 4.350 0.090 0.000 0.191 23 E C 2.405 179.077 176.600 0.119 0.000 0.985 23 E CA 2.967 59.422 56.400 0.093 0.000 0.801 23 E CB -0.124 29.615 29.700 0.064 0.000 0.750 23 E HN -0.061 8.334 8.360 0.058 0.000 0.452 24 C N -0.783 118.605 119.300 0.148 0.000 2.422 24 C HA -0.377 4.192 4.460 0.180 0.000 0.279 24 C C 1.408 176.508 174.990 0.183 0.000 1.305 24 C CA 3.210 62.341 59.018 0.189 0.000 1.757 24 C CB -0.964 26.937 27.740 0.268 0.000 1.962 24 C HN 0.416 8.616 8.230 0.152 0.121 0.499 25 A N -0.368 122.537 122.820 0.141 0.000 1.930 25 A HA -0.254 4.099 4.320 0.055 0.000 0.217 25 A C 1.435 179.083 177.584 0.108 0.000 1.175 25 A CA 3.128 55.224 52.037 0.098 0.000 0.627 25 A CB -0.732 18.329 19.000 0.103 0.000 0.815 25 A HN 0.344 8.369 8.150 0.159 0.220 0.443 26 T N 1.491 116.116 114.554 0.118 0.000 2.684 26 T HA -0.512 3.887 4.350 0.082 0.000 0.267 26 T C 2.329 177.088 174.700 0.098 0.000 1.036 26 T CA 4.932 67.090 62.100 0.097 0.000 1.148 26 T CB -0.252 68.671 68.868 0.090 0.000 0.863 26 T HN -0.456 7.773 8.240 0.134 0.092 0.436 27 Q N 0.151 120.019 119.800 0.113 0.000 2.135 27 Q HA -0.306 4.081 4.340 0.078 0.000 0.204 27 Q C 2.482 178.563 176.000 0.136 0.000 0.981 27 Q CA 2.723 58.589 55.803 0.105 0.000 0.856 27 Q CB -0.731 28.067 28.738 0.101 0.000 0.902 27 Q HN -0.459 7.884 8.270 0.122 0.000 0.425 28 A N 0.721 123.664 122.820 0.205 0.000 1.883 28 A HA -0.299 4.139 4.320 0.198 0.000 0.217 28 A C 2.306 180.019 177.584 0.215 0.000 1.186 28 A CA 3.185 55.367 52.037 0.242 0.000 0.624 28 A CB -0.756 18.407 19.000 0.271 0.000 0.822 28 A HN -0.353 7.838 8.150 0.227 0.095 0.444 29 L N -2.200 119.101 121.223 0.131 0.000 2.017 29 L HA -0.436 4.015 4.340 0.097 -0.053 0.208 29 L C 2.503 179.430 176.870 0.094 0.000 1.073 29 L CA 3.008 57.906 54.840 0.097 0.000 0.745 29 L CB -0.210 41.883 42.059 0.057 0.000 0.894 29 L HN -0.289 7.928 8.230 0.112 0.081 0.432 30 E N -2.014 118.234 120.200 0.080 0.000 2.150 30 E HA -0.244 4.126 4.350 0.034 0.000 0.193 30 E C 1.592 178.210 176.600 0.029 0.000 0.985 30 E CA 2.399 58.827 56.400 0.047 0.000 0.814 30 E CB 0.195 29.916 29.700 0.036 0.000 0.752 30 E HN -0.492 7.919 8.360 0.084 0.000 0.466 31 K N -3.337 117.106 120.400 0.071 0.000 2.211 31 K HA -0.098 4.154 4.320 -0.114 0.000 0.201 31 K C 1.256 177.744 176.600 -0.187 0.000 1.052 31 K CA 2.414 58.679 56.287 -0.037 0.000 0.973 31 K CB 1.125 33.647 32.500 0.037 0.000 0.766 31 K HN 0.023 8.144 8.250 0.134 0.209 0.466 32 Y N -4.462 115.820 120.300 -0.030 0.000 2.736 32 Y HA 0.026 4.563 4.550 -0.022 0.000 0.272 32 Y C -0.211 175.684 175.900 -0.008 0.000 1.118 32 Y CA -0.111 57.979 58.100 -0.016 0.000 1.248 32 Y CB 1.307 39.768 38.460 0.001 0.000 1.437 32 Y HN 0.323 8.709 8.280 0.375 0.119 0.481 33 N N -1.213 117.593 118.700 0.177 0.000 2.783 33 N HA -0.355 4.430 4.740 0.071 -0.003 0.247 33 N C -2.094 173.456 175.510 0.068 0.000 1.089 33 N CA 1.470 54.572 53.050 0.086 0.000 0.690 33 N CB -0.861 37.656 38.487 0.051 0.000 0.991 33 N HN -0.241 8.211 8.380 0.219 0.059 0.552 34 I N -2.557 118.058 120.570 0.074 0.000 2.644 34 I HA 0.134 4.311 4.170 0.013 0.000 0.291 34 I C 0.288 176.395 176.117 -0.017 0.000 1.180 34 I CA -2.151 59.168 61.300 0.031 0.000 1.040 34 I CB 2.155 40.189 38.000 0.057 0.000 1.255 34 I HN -0.384 7.886 8.210 0.101 0.000 0.422 35 E N 9.489 129.657 120.200 -0.054 0.000 2.070 35 E HA -0.545 3.735 4.350 -0.117 0.000 0.197 35 E C 1.167 177.698 176.600 -0.115 0.000 1.004 35 E CA 3.731 60.068 56.400 -0.106 0.000 0.805 35 E CB -0.390 29.227 29.700 -0.137 0.000 0.744 35 E HN 0.547 8.880 8.360 -0.046 0.000 0.451 36 K N -0.625 119.722 120.400 -0.089 0.000 2.001 36 K HA -0.329 3.929 4.320 -0.103 0.000 0.208 36 K C 1.704 178.253 176.600 -0.085 0.000 1.048 36 K CA 3.683 59.920 56.287 -0.083 0.000 0.932 36 K CB -0.671 31.797 32.500 -0.054 0.000 0.715 36 K HN 0.081 8.288 8.250 -0.071 0.000 0.437 37 D N -1.120 119.248 120.400 -0.054 0.000 2.104 37 D HA -0.292 4.308 4.640 -0.066 0.000 0.194 37 D C 2.436 178.587 176.300 -0.248 0.000 0.994 37 D CA 3.349 57.297 54.000 -0.087 0.000 0.830 37 D CB -0.385 40.463 40.800 0.080 0.000 0.959 37 D HN -0.135 8.223 8.370 -0.020 0.000 0.452 38 I N -0.174 120.285 120.570 -0.186 0.000 2.151 38 I HA -0.507 3.595 4.170 -0.113 0.000 0.243 38 I C 2.123 178.075 176.117 -0.276 0.000 1.080 38 I CA 4.071 65.268 61.300 -0.171 0.000 1.339 38 I CB -0.167 37.775 38.000 -0.097 0.000 1.039 38 I HN 0.248 8.396 8.210 -0.103 0.000 0.409 39 A N -1.611 121.072 122.820 -0.227 0.000 1.972 39 A HA -0.259 3.896 4.320 -0.275 0.000 0.219 39 A C 1.953 179.396 177.584 -0.236 0.000 1.169 39 A CA 2.654 54.550 52.037 -0.234 0.000 0.635 39 A CB -0.759 18.141 19.000 -0.166 0.000 0.810 39 A HN -0.498 7.544 8.150 -0.181 0.000 0.446 40 A N -0.372 122.332 122.820 -0.193 0.000 1.855 40 A HA -0.390 3.864 4.320 -0.109 0.000 0.215 40 A C 1.246 178.738 177.584 -0.153 0.000 1.191 40 A CA 3.246 55.201 52.037 -0.138 0.000 0.613 40 A CB -0.519 18.431 19.000 -0.083 0.000 0.829 40 A HN -0.202 7.714 8.150 -0.182 0.124 0.442 41 H N -0.963 117.965 119.070 -0.236 0.000 2.321 41 H HA -0.270 4.213 4.556 -0.122 0.000 0.300 41 H C 2.206 177.455 175.328 -0.132 0.000 1.087 41 H CA 3.172 59.100 56.048 -0.201 0.000 1.319 41 H CB -0.509 29.034 29.762 -0.366 0.000 1.379 41 H HN -0.312 7.851 8.280 -0.195 0.000 0.501 42 I N -0.127 119.722 120.570 -1.202 0.000 2.226 42 I HA -0.383 3.603 4.170 -0.621 -0.187 0.245 42 I C 1.967 177.834 176.117 -0.417 0.000 1.100 42 I CA 3.423 64.235 61.300 -0.812 0.000 1.374 42 I CB -0.275 37.254 38.000 -0.785 0.000 1.057 42 I HN -0.236 7.141 8.210 -1.388 0.000 0.413 43 K N 0.158 120.334 120.400 -0.374 0.000 2.009 43 K HA -0.388 3.725 4.320 -0.344 0.000 0.210 43 K C 2.342 178.838 176.600 -0.172 0.000 1.049 43 K CA 3.088 59.219 56.287 -0.259 0.000 0.929 43 K CB -0.531 31.880 32.500 -0.149 0.000 0.714 43 K HN -0.421 7.597 8.250 -0.386 0.000 0.440 44 K N -1.652 118.685 120.400 -0.106 0.000 2.032 44 K HA -0.363 3.939 4.320 -0.030 0.000 0.209 44 K C 2.511 179.086 176.600 -0.042 0.000 1.048 44 K CA 3.513 59.773 56.287 -0.046 0.000 0.927 44 K CB -0.175 32.319 32.500 -0.010 0.000 0.712 44 K HN -0.519 7.660 8.250 -0.118 0.000 0.441 45 E N -0.677 119.512 120.200 -0.018 0.000 2.058 45 E HA -0.345 3.999 4.350 -0.010 0.000 0.194 45 E C 2.690 179.231 176.600 -0.098 0.000 0.997 45 E CA 2.947 59.343 56.400 -0.007 0.000 0.801 45 E CB -0.200 29.539 29.700 0.066 0.000 0.746 45 E HN -0.500 7.848 8.360 -0.021 0.000 0.450 46 F N -1.293 118.350 119.950 -0.512 0.000 2.186 46 F HA -0.300 3.906 4.527 -0.535 0.000 0.299 46 F C 2.361 177.759 175.800 -0.671 0.000 1.090 46 F CA 3.713 61.173 58.000 -0.901 0.000 1.307 46 F CB -0.486 37.295 39.000 -2.032 0.000 1.019 46 F HN -0.273 8.105 8.300 0.130 0.000 0.489 47 D N -0.420 119.792 120.400 -0.313 0.000 2.144 47 D HA -0.331 4.545 4.640 0.287 -0.064 0.199 47 D C 2.048 178.394 176.300 0.075 0.000 0.984 47 D CA 3.861 57.889 54.000 0.047 0.000 0.834 47 D CB -0.581 40.276 40.800 0.095 0.000 0.955 47 D HN -0.249 7.939 8.370 -0.303 0.000 0.465 48 K N -1.620 118.785 120.400 0.009 0.000 2.103 48 K HA -0.188 4.147 4.320 0.026 0.000 0.204 48 K C 1.981 178.582 176.600 0.002 0.000 1.052 48 K CA 2.065 58.358 56.287 0.010 0.000 0.945 48 K CB -0.153 32.342 32.500 -0.009 0.000 0.722 48 K HN -0.287 7.933 8.250 -0.031 0.011 0.443 49 K N -2.728 117.664 120.400 -0.012 0.000 2.029 49 K HA -0.149 4.110 4.320 -0.101 0.000 0.205 49 K C 2.135 178.694 176.600 -0.068 0.000 1.042 49 K CA 2.388 58.634 56.287 -0.068 0.000 0.949 49 K CB 0.759 33.190 32.500 -0.114 0.000 0.740 49 K HN -0.475 7.759 8.250 -0.027 0.000 0.442 50 Y N -5.240 115.039 120.300 -0.035 0.000 2.517 50 Y HA -0.058 4.541 4.550 0.082 0.000 0.281 50 Y C -1.269 174.755 175.900 0.207 0.000 1.125 50 Y CA 0.205 58.389 58.100 0.140 0.000 1.283 50 Y CB 0.456 39.148 38.460 0.386 0.000 1.042 50 Y HN 0.024 8.450 8.280 0.424 0.109 0.547 51 N N -2.753 116.153 118.700 0.343 0.000 4.268 51 N HA -0.188 4.785 4.740 0.172 -0.130 0.332 51 N C -2.770 172.948 175.510 0.346 0.000 2.196 51 N CA -0.082 53.118 53.050 0.250 0.000 2.816 51 N CB -0.155 38.428 38.487 0.160 0.000 0.347 51 N HN -0.953 7.474 8.380 0.292 0.128 0.618 52 P HA -0.130 4.704 4.420 0.365 -0.194 0.271 52 P C -1.100 176.232 177.300 0.053 0.000 1.238 52 P CA 0.221 63.444 63.100 0.206 0.000 0.794 52 P CB 0.678 32.448 31.700 0.117 0.000 0.959 53 T N 1.641 116.145 114.554 -0.083 0.000 2.809 53 T HA 0.406 5.062 4.350 0.094 -0.250 0.284 53 T C -1.036 173.397 174.700 -0.444 0.000 0.992 53 T CA -1.892 60.155 62.100 -0.089 0.000 0.957 53 T CB 1.395 70.240 68.868 -0.038 0.000 0.942 53 T HN -0.137 8.011 8.240 -0.153 0.000 0.439 54 W N 8.224 129.257 121.300 -0.445 0.000 2.351 54 W HA 0.045 4.412 4.660 -0.715 -0.136 0.311 54 W C -0.514 175.613 176.519 -0.654 0.000 1.168 54 W CA -1.140 55.857 57.345 -0.580 0.000 1.200 54 W CB 0.777 30.035 29.460 -0.337 0.000 1.221 54 W HN -0.047 8.814 8.180 0.317 -0.490 0.519 55 H N 2.334 121.169 119.070 -0.392 0.000 2.459 55 H HA 0.284 4.700 4.556 -0.234 0.000 0.332 55 H C -1.713 173.470 175.328 -0.242 0.000 1.094 55 H CA -0.841 54.927 56.048 -0.466 0.000 1.224 55 H CB 2.381 31.566 29.762 -0.962 0.000 1.449 55 H HN 1.019 8.562 8.280 -1.015 0.128 0.484 56 C N 2.997 122.320 119.300 0.038 0.000 2.609 56 C HA 0.462 5.188 4.460 0.131 -0.188 0.313 56 C C -1.808 173.209 174.990 0.045 0.000 1.175 56 C CA -1.645 57.400 59.018 0.045 0.000 1.434 56 C CB 2.024 29.712 27.740 -0.086 0.000 2.005 56 C HN 0.454 8.708 8.230 0.039 0.000 0.471 57 I N 7.336 127.932 120.570 0.043 0.000 2.686 57 I HA 0.385 4.494 4.170 -0.101 0.000 0.295 57 I C -2.366 173.641 176.117 -0.184 0.000 1.114 57 I CA -1.026 60.247 61.300 -0.045 0.000 1.038 57 I CB 4.201 42.275 38.000 0.124 0.000 1.238 57 I HN 0.255 8.501 8.210 0.060 0.000 0.420 58 V N 4.195 123.909 119.914 -0.334 0.000 2.891 58 V HA 0.912 5.089 4.120 -0.315 -0.246 0.304 58 V C -0.838 175.007 176.094 -0.416 0.000 1.171 58 V CA -1.676 60.421 62.300 -0.339 0.000 0.943 58 V CB 3.913 35.584 31.823 -0.254 0.000 1.037 58 V HN 0.162 8.132 8.190 -0.368 0.000 0.427 59 G N 5.382 113.990 108.800 -0.319 0.000 2.593 59 G HA2 0.125 4.136 3.960 -0.174 0.000 0.103 59 G HA3 0.125 3.844 3.960 -0.370 0.019 0.103 59 G C -3.163 171.725 174.900 -0.019 0.000 1.103 59 G CA 1.047 46.011 45.100 -0.227 0.000 1.109 59 G HN 0.108 8.260 8.290 -0.229 0.000 0.516 60 R N -2.563 118.002 120.500 0.109 0.000 2.486 60 R HA 0.087 4.569 4.340 0.237 0.000 0.200 60 R C -2.051 174.384 176.300 0.224 0.000 0.729 60 R CA 0.372 56.584 56.100 0.188 0.000 0.920 60 R CB -0.613 29.753 30.300 0.110 0.000 1.234 60 R HN 0.111 8.433 8.270 0.086 0.000 0.628 61 N N -0.300 118.620 118.700 0.366 0.000 4.007 61 N HA -0.051 4.816 4.740 0.213 0.000 0.141 61 N C -1.736 174.019 175.510 0.408 0.000 1.418 61 N CA 0.560 53.779 53.050 0.281 0.000 1.130 61 N CB -0.124 38.458 38.487 0.159 0.000 1.740 61 N HN -0.277 8.477 8.380 0.623 0.000 0.731 62 F N 0.769 120.748 119.950 0.049 0.000 2.652 62 F HA 0.254 4.808 4.527 0.045 0.000 0.320 62 F C -1.274 174.567 175.800 0.067 0.000 1.115 62 F CA -1.975 56.055 58.000 0.051 0.000 1.053 62 F CB -0.070 38.956 39.000 0.043 0.000 1.297 62 F HN -0.306 8.105 8.300 0.185 0.000 0.471 63 G N 2.035 110.827 108.800 -0.013 0.000 2.367 63 G HA2 0.235 4.078 3.960 -0.195 0.000 0.314 63 G HA3 0.235 4.200 3.960 0.008 0.000 0.314 63 G C -1.173 173.751 174.900 0.040 0.000 1.130 63 G CA -0.059 45.003 45.100 -0.063 0.000 0.864 63 G HN 0.096 8.453 8.290 0.112 0.000 0.486 64 S N 0.535 116.267 115.700 0.054 0.000 2.552 64 S HA 0.157 4.754 4.470 0.211 0.000 0.272 64 S C -1.420 173.311 174.600 0.219 0.000 1.150 64 S CA -0.099 58.203 58.200 0.169 0.000 0.849 64 S CB 2.566 65.876 63.200 0.183 0.000 1.113 64 S HN 0.059 8.360 8.310 -0.015 0.000 0.458 65 Y N 1.110 121.406 120.300 -0.007 0.000 2.457 65 Y HA 0.248 4.752 4.550 -0.076 0.000 0.343 65 Y C -1.162 174.733 175.900 -0.008 0.000 0.994 65 Y CA 0.121 58.197 58.100 -0.039 0.000 1.031 65 Y CB 1.542 39.975 38.460 -0.045 0.000 1.246 65 Y HN 0.186 8.634 8.280 0.280 0.000 0.449 66 V N 3.175 123.107 119.914 0.031 0.000 3.204 66 V HA 0.242 4.429 4.120 0.113 0.000 0.298 66 V C -1.236 174.877 176.094 0.032 0.000 1.328 66 V CA -1.147 61.212 62.300 0.098 0.000 1.035 66 V CB 3.340 35.332 31.823 0.282 0.000 1.095 66 V HN -0.090 8.021 8.190 -0.131 0.000 0.442 67 T N 3.968 118.573 114.554 0.084 0.000 2.945 67 T HA 0.512 4.697 4.350 -0.275 0.000 0.286 67 T C -1.840 172.939 174.700 0.131 0.000 1.025 67 T CA -0.736 61.332 62.100 -0.053 0.000 1.039 67 T CB 0.946 69.786 68.868 -0.047 0.000 1.068 67 T HN 0.122 8.436 8.240 0.123 0.000 0.497 68 H N -1.874 117.255 119.070 0.098 0.000 3.094 68 H HA 0.220 4.898 4.556 0.203 0.000 0.335 68 H C -1.660 173.704 175.328 0.060 0.000 1.254 68 H CA -1.046 55.108 56.048 0.176 0.000 1.240 68 H CB 1.279 31.272 29.762 0.386 0.000 1.936 68 H HN -0.063 7.882 8.280 -0.559 0.000 0.536 69 E N 0.444 120.750 120.200 0.177 0.000 2.418 69 E HA 0.006 4.323 4.350 -0.056 0.000 0.261 69 E C 0.481 177.023 176.600 -0.098 0.000 1.070 69 E CA -0.298 56.078 56.400 -0.040 0.000 0.931 69 E CB 1.042 30.656 29.700 -0.144 0.000 0.954 69 E HN 0.346 8.854 8.360 0.246 0.000 0.439 70 T N 1.847 116.299 114.554 -0.170 0.000 2.937 70 T HA -0.212 4.155 4.350 0.029 0.000 0.316 70 T C 0.095 174.681 174.700 -0.191 0.000 1.079 70 T CA 1.655 63.695 62.100 -0.100 0.000 1.131 70 T CB 0.233 69.052 68.868 -0.081 0.000 1.000 70 T HN 0.243 8.384 8.240 -0.165 0.000 0.549 71 K N -1.565 118.847 120.400 0.020 0.000 3.349 71 K HA -0.427 4.057 4.320 0.121 -0.092 0.310 71 K C -1.228 175.537 176.600 0.276 0.000 1.267 71 K CA 2.225 58.576 56.287 0.107 0.000 0.920 71 K CB -2.162 30.390 32.500 0.087 0.000 1.240 71 K HN 0.428 8.727 8.250 0.081 0.000 0.453 72 H N -2.162 116.953 119.070 0.076 0.000 2.429 72 H HA 0.096 4.577 4.556 -0.125 0.000 0.237 72 H C -2.117 173.228 175.328 0.028 0.000 1.378 72 H CA -1.435 54.594 56.048 -0.031 0.000 1.170 72 H CB 0.065 29.777 29.762 -0.082 0.000 1.671 72 H HN -0.656 7.681 8.280 0.199 0.062 0.541 73 F N 1.049 120.958 119.950 -0.067 0.000 2.635 73 F HA 0.213 4.654 4.527 -0.143 0.000 0.314 73 F C -3.234 172.535 175.800 -0.053 0.000 1.119 73 F CA -1.028 56.844 58.000 -0.213 0.000 1.000 73 F CB 3.986 42.620 39.000 -0.610 0.000 1.278 73 F HN -0.266 8.131 8.300 0.161 0.000 0.446 74 I N 3.194 123.363 120.570 -0.668 0.000 2.743 74 I HA 0.355 4.300 4.170 -0.652 -0.166 0.292 74 I C -3.290 172.621 176.117 -0.343 0.000 1.343 74 I CA -1.009 59.975 61.300 -0.526 0.000 1.038 74 I CB 3.924 41.830 38.000 -0.156 0.000 1.311 74 I HN 0.315 8.298 8.210 -0.380 0.000 0.426 75 Y N 7.305 127.419 120.300 -0.309 0.000 2.470 75 Y HA 0.880 5.604 4.550 0.047 -0.146 0.341 75 Y C -2.664 173.388 175.900 0.253 0.000 1.021 75 Y CA -1.889 56.187 58.100 -0.039 0.000 1.025 75 Y CB 3.660 42.013 38.460 -0.178 0.000 1.266 75 Y HN 0.004 8.186 8.280 -0.163 0.000 0.448 76 F N 1.572 121.485 119.950 -0.062 0.000 2.669 76 F HA 0.609 5.422 4.527 0.365 -0.066 0.315 76 F C -2.771 173.027 175.800 -0.003 0.000 1.109 76 F CA -1.907 56.163 58.000 0.117 0.000 1.028 76 F CB 1.743 40.769 39.000 0.044 0.000 1.287 76 F HN 0.416 8.354 8.300 -0.604 0.000 0.452 77 Y N 0.325 120.658 120.300 0.054 0.000 2.304 77 Y HA 0.072 4.532 4.550 -0.150 0.000 0.327 77 Y C -1.215 174.650 175.900 -0.058 0.000 1.209 77 Y CA 0.561 58.636 58.100 -0.041 0.000 1.299 77 Y CB 0.836 39.337 38.460 0.069 0.000 1.249 77 Y HN 0.255 8.991 8.280 0.760 0.000 0.519 78 L N 0.340 121.571 121.223 0.013 0.000 2.731 78 L HA 0.104 4.499 4.340 0.092 0.000 0.256 78 L C -0.432 176.436 176.870 -0.002 0.000 0.947 78 L CA 0.187 55.040 54.840 0.021 0.000 0.914 78 L CB 2.970 45.023 42.059 -0.009 0.000 1.470 78 L HN 0.070 8.279 8.230 -0.035 0.000 0.421 79 G N 2.764 111.583 108.800 0.031 0.000 2.323 79 G HA2 -0.302 3.678 3.960 0.032 0.000 0.292 79 G HA3 -0.302 3.663 3.960 0.008 0.000 0.292 79 G C -0.805 174.110 174.900 0.025 0.000 1.040 79 G CA 0.945 46.058 45.100 0.022 0.000 0.942 79 G HN 0.631 8.952 8.290 0.052 0.000 0.506 80 Q N -6.258 113.573 119.800 0.051 0.000 2.457 80 Q HA -0.398 3.997 4.340 0.092 0.000 0.283 80 Q C -1.811 174.226 176.000 0.061 0.000 1.234 80 Q CA 0.730 56.572 55.803 0.066 0.000 0.877 80 Q CB -1.850 26.916 28.738 0.047 0.000 1.250 80 Q HN 0.469 8.768 8.270 0.064 0.009 0.481 81 V N -9.632 110.307 119.914 0.042 0.000 2.852 81 V HA 0.558 4.787 4.120 0.037 -0.087 0.300 81 V C -1.867 174.156 176.094 -0.120 0.000 1.205 81 V CA -2.016 60.277 62.300 -0.012 0.000 0.940 81 V CB 3.502 35.289 31.823 -0.060 0.000 1.047 81 V HN -0.687 7.408 8.190 0.044 0.121 0.429 82 A N 5.139 127.860 122.820 -0.166 0.000 2.488 82 A HA 0.107 3.967 4.320 -0.767 0.000 0.249 82 A C -1.218 176.041 177.584 -0.542 0.000 1.083 82 A CA -0.077 51.666 52.037 -0.489 0.000 0.768 82 A CB 0.472 19.282 19.000 -0.316 0.000 1.017 82 A HN 0.105 8.237 8.150 -0.029 0.000 0.496 83 I N 2.606 122.639 120.570 -0.896 0.000 2.441 83 I HA 0.478 4.417 4.170 -0.573 -0.112 0.295 83 I C -1.517 174.015 176.117 -0.974 0.000 0.994 83 I CA -0.879 59.899 61.300 -0.870 0.000 1.144 83 I CB 2.925 40.254 38.000 -1.117 0.000 1.314 83 I HN -0.068 7.503 8.210 -1.065 0.000 0.445 84 L N 6.390 127.318 121.223 -0.492 0.000 2.408 84 L HA 0.763 5.035 4.340 -0.317 -0.123 0.268 84 L C -2.488 174.431 176.870 0.082 0.000 0.986 84 L CA -1.352 53.365 54.840 -0.205 0.000 0.820 84 L CB 4.540 46.620 42.059 0.034 0.000 1.303 84 L HN 0.481 8.501 8.230 -0.350 0.000 0.411 85 L N 6.711 128.088 121.223 0.257 0.000 2.513 85 L HA 0.980 5.729 4.340 0.290 -0.235 0.261 85 L C -2.647 174.534 176.870 0.520 0.000 0.945 85 L CA -0.377 54.650 54.840 0.311 0.000 0.848 85 L CB 4.571 46.681 42.059 0.085 0.000 1.334 85 L HN 0.534 8.898 8.230 0.222 0.000 0.407 86 F N -1.260 118.727 119.950 0.062 0.000 2.655 86 F HA 0.493 4.909 4.527 -0.185 0.000 0.324 86 F C -2.819 172.792 175.800 -0.314 0.000 1.081 86 F CA -1.658 56.293 58.000 -0.082 0.000 1.088 86 F CB 1.490 40.536 39.000 0.077 0.000 1.327 86 F HN 0.291 8.641 8.300 0.084 0.000 0.522 87 K N 3.004 122.927 120.400 -0.796 0.000 2.177 87 K HA 0.730 4.509 4.320 -1.129 -0.137 0.238 87 K C -0.966 175.382 176.600 -0.419 0.000 1.015 87 K CA -1.429 54.215 56.287 -1.071 0.000 0.922 87 K CB 2.313 33.614 32.500 -1.999 0.000 1.127 87 K HN 0.224 7.979 8.250 -0.825 0.000 0.469 88 S N -0.042 115.470 115.700 -0.313 0.000 2.543 88 S HA 0.258 4.854 4.470 0.211 0.000 0.271 88 S C -1.712 172.910 174.600 0.036 0.000 1.148 88 S CA -0.563 57.665 58.200 0.045 0.000 0.914 88 S CB 2.024 65.337 63.200 0.189 0.000 1.096 88 S HN 0.172 8.097 8.310 -0.479 0.097 0.471 89 G N 0.000 108.868 108.800 0.113 0.000 5.446 89 G HA2 0.000 nan 3.960 nan 0.000 0.244 89 G HA3 0.000 4.002 3.960 0.070 0.000 0.244 89 G CA 0.000 45.151 45.100 0.084 0.000 0.502 89 G HN 0.000 8.392 8.290 0.169 0.000 0.925