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 2ptl_1_A DATA FIRST_RESID 1 DATA SEQUENCE ENKEETPETP ETDSEEEVTI KANLIFANGS TQTAEFKGTF EKATSEAYAY DATA SEQUENCE ADTLKKDNGE YTVDVADKGY TLNIKFAG 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 E HA 0.000 4.350 4.350 0.001 0.000 0.000 1 E C 0.000 176.600 176.600 0.001 0.000 0.000 1 E CA 0.000 56.400 56.400 0.001 0.000 0.000 1 E CB 0.000 29.700 29.700 0.001 0.000 0.000 2 N N 2.253 120.953 118.700 0.001 0.000 2.408 2 N HA 0.231 4.971 4.740 0.001 0.000 0.280 2 N C -0.914 174.597 175.510 0.001 0.000 1.002 2 N CA -0.112 52.939 53.050 0.001 0.000 0.907 2 N CB 0.757 39.244 38.487 0.001 0.000 1.161 2 N HN 0.018 8.399 8.380 0.001 0.000 0.488 3 K N 2.335 122.735 120.400 0.001 0.000 2.362 3 K HA 0.161 4.482 4.320 0.001 0.000 0.245 3 K C -0.675 175.926 176.600 0.001 0.000 1.040 3 K CA -0.823 55.465 56.287 0.001 0.000 0.961 3 K CB 0.660 33.160 32.500 0.001 0.000 1.252 3 K HN 0.270 8.520 8.250 0.001 0.000 0.503 4 E N -0.621 119.580 120.200 0.001 0.000 2.405 4 E HA 0.117 4.468 4.350 0.001 0.000 0.249 4 E C -1.509 175.092 176.600 0.001 0.000 1.028 4 E CA -0.478 55.922 56.400 0.001 0.000 0.897 4 E CB 1.388 31.089 29.700 0.001 0.000 1.262 4 E HN 0.073 8.433 8.360 0.001 0.000 0.442 5 E N -0.865 119.336 120.200 0.001 0.000 2.705 5 E HA 0.070 4.421 4.350 0.001 0.000 0.373 5 E C -2.043 174.558 176.600 0.001 0.000 1.071 5 E CA -0.210 56.191 56.400 0.001 0.000 0.790 5 E CB -0.413 29.287 29.700 0.001 0.000 1.478 5 E HN 0.279 8.639 8.360 0.001 0.000 0.391 6 T N -1.350 113.205 114.554 0.001 0.000 0.541 6 T HA -0.247 4.104 4.350 0.001 0.000 0.774 6 T C -2.416 172.285 174.700 0.002 0.000 0.992 6 T CA -0.199 61.902 62.100 0.002 0.000 4.077 6 T CB -0.600 68.269 68.868 0.002 0.000 2.303 6 T HN -0.141 8.099 8.240 0.001 0.000 0.398 7 P HA -0.123 4.298 4.420 0.002 0.000 0.267 7 P C -0.702 176.600 177.300 0.003 0.000 1.205 7 P CA -0.574 62.527 63.100 0.002 0.000 0.765 7 P CB 0.520 32.222 31.700 0.003 0.000 0.828 8 E N 2.652 122.854 120.200 0.003 0.000 2.708 8 E HA -0.284 4.068 4.350 0.003 0.000 0.260 8 E C 0.523 177.126 176.600 0.004 0.000 0.937 8 E CA 0.734 57.136 56.400 0.003 0.000 0.953 8 E CB -0.013 29.689 29.700 0.003 0.000 0.915 8 E HN -0.009 8.352 8.360 0.003 0.000 0.487 9 T N 4.240 118.797 114.554 0.004 0.000 2.609 9 T HA -0.179 4.174 4.350 0.004 0.000 0.257 9 T C -1.173 173.530 174.700 0.005 0.000 1.032 9 T CA -0.698 61.405 62.100 0.005 0.000 1.244 9 T CB 0.400 69.270 68.868 0.005 0.000 1.003 9 T HN -0.004 8.239 8.240 0.004 0.000 0.507 10 P HA -0.064 4.360 4.420 0.006 0.000 0.259 10 P C -1.035 176.269 177.300 0.008 0.000 1.211 10 P CA 0.183 63.286 63.100 0.007 0.000 0.810 10 P CB 0.101 31.805 31.700 0.007 0.000 0.815 11 E N 2.072 122.276 120.200 0.008 0.000 2.336 11 E HA 0.046 4.401 4.350 0.009 0.000 0.214 11 E C -0.582 176.024 176.600 0.010 0.000 1.144 11 E CA -0.106 56.299 56.400 0.009 0.000 1.294 11 E CB -0.073 29.632 29.700 0.008 0.000 1.263 11 E HN 0.311 8.675 8.360 0.007 0.000 0.439 12 T N -1.136 113.425 114.554 0.011 0.000 3.221 12 T HA 0.149 4.506 4.350 0.013 0.000 0.250 12 T C -0.682 174.027 174.700 0.015 0.000 0.988 12 T CA 0.567 62.674 62.100 0.012 0.000 1.163 12 T CB 1.340 70.215 68.868 0.011 0.000 1.098 12 T HN -0.244 7.906 8.240 0.010 0.096 0.422 13 D N -0.776 119.632 120.400 0.015 0.000 2.724 13 D HA 0.067 4.718 4.640 0.018 0.000 0.227 13 D C -1.471 174.839 176.300 0.016 0.000 1.004 13 D CA 0.203 54.214 54.000 0.018 0.000 0.838 13 D CB 1.556 42.369 40.800 0.022 0.000 3.251 13 D HN -0.574 7.803 8.370 0.013 0.000 0.464 14 S N 3.222 118.931 115.700 0.016 0.000 4.183 14 S HA -0.019 4.458 4.470 0.012 0.000 0.195 14 S C 0.026 174.636 174.600 0.016 0.000 1.421 14 S CA 0.569 58.777 58.200 0.014 0.000 0.920 14 S CB -1.106 62.101 63.200 0.011 0.000 1.525 14 S HN 0.314 8.634 8.310 0.017 0.000 0.447 15 E N 0.296 120.507 120.200 0.019 0.000 3.801 15 E HA -0.384 3.979 4.350 0.022 0.000 0.319 15 E C -1.658 174.962 176.600 0.033 0.000 0.784 15 E CA 1.526 57.939 56.400 0.023 0.000 1.183 15 E CB -0.157 29.554 29.700 0.019 0.000 1.601 15 E HN 0.051 8.362 8.360 0.017 0.059 0.441 16 E N -5.488 114.732 120.200 0.034 0.000 9.118 16 E HA -0.344 4.031 4.350 0.042 0.000 0.465 16 E C 0.276 176.906 176.600 0.050 0.000 1.357 16 E CA 1.411 57.839 56.400 0.046 0.000 2.356 16 E CB -0.021 29.714 29.700 0.059 0.000 1.026 16 E HN -0.251 8.134 8.360 0.028 -0.008 0.393 17 E N 0.046 120.283 120.200 0.061 0.000 2.028 17 E HA -0.171 4.198 4.350 0.033 0.000 0.191 17 E C -0.019 176.625 176.600 0.073 0.000 0.988 17 E CA 2.103 58.536 56.400 0.056 0.000 0.799 17 E CB 0.810 30.549 29.700 0.066 0.000 0.755 17 E HN 0.251 8.651 8.360 0.066 0.000 0.447 18 V N -4.696 115.298 119.914 0.134 0.000 2.737 18 V HA 0.301 4.498 4.120 0.129 0.000 0.298 18 V C -1.539 174.746 176.094 0.318 0.000 1.163 18 V CA -1.745 60.668 62.300 0.188 0.000 0.925 18 V CB 2.185 34.123 31.823 0.193 0.000 1.037 18 V HN -0.785 7.493 8.190 0.146 0.000 0.433 19 T N 2.188 116.922 114.554 0.300 0.000 2.728 19 T HA 0.101 4.565 4.350 0.190 0.000 0.296 19 T C -1.357 173.533 174.700 0.318 0.000 0.940 19 T CA -1.090 61.154 62.100 0.240 0.000 1.013 19 T CB -0.394 68.541 68.868 0.112 0.000 0.912 19 T HN -0.139 8.239 8.240 0.231 0.000 0.484 20 I N 4.937 125.534 120.570 0.046 0.000 3.062 20 I HA 0.209 3.915 4.170 -0.773 0.000 0.318 20 I C -1.631 174.267 176.117 -0.365 0.000 1.026 20 I CA -1.285 59.671 61.300 -0.573 0.000 1.096 20 I CB 2.090 39.467 38.000 -1.039 0.000 1.348 20 I HN 0.078 8.327 8.210 0.065 0.000 0.543 21 K N 1.412 121.568 120.400 -0.406 0.000 2.570 21 K HA 0.216 4.216 4.320 -0.655 -0.074 0.256 21 K C -2.777 173.626 176.600 -0.330 0.000 0.939 21 K CA -0.405 55.629 56.287 -0.421 0.000 0.833 21 K CB 3.624 35.959 32.500 -0.275 0.000 1.318 21 K HN -0.173 7.794 8.250 -0.472 0.000 0.433 22 A N 3.723 126.299 122.820 -0.407 0.000 2.312 22 A HA 0.983 5.386 4.320 -0.145 -0.170 0.310 22 A C -1.946 175.529 177.584 -0.182 0.000 1.139 22 A CA -2.741 49.178 52.037 -0.196 0.000 0.886 22 A CB 3.664 22.655 19.000 -0.014 0.000 1.350 22 A HN 0.215 7.830 8.150 -0.717 0.105 0.479 23 N N -2.722 115.909 118.700 -0.115 0.000 2.324 23 N HA 0.268 4.979 4.740 -0.049 0.000 0.285 23 N C -2.243 173.253 175.510 -0.024 0.000 1.076 23 N CA 0.234 53.244 53.050 -0.065 0.000 0.864 23 N CB 4.731 43.174 38.487 -0.073 0.000 1.632 23 N HN -0.126 8.175 8.380 -0.132 0.000 0.478 24 L N 2.697 123.969 121.223 0.082 0.000 2.426 24 L HA 0.322 4.947 4.340 0.247 -0.136 0.255 24 L C -0.243 176.682 176.870 0.092 0.000 1.080 24 L CA -0.644 54.305 54.840 0.182 0.000 0.960 24 L CB -0.355 41.884 42.059 0.300 0.000 1.326 24 L HN 0.043 8.212 8.230 0.091 0.116 0.441 25 I N 2.323 122.889 120.570 -0.006 0.000 2.472 25 I HA 0.043 4.296 4.170 0.138 0.000 0.290 25 I C -1.594 174.445 176.117 -0.131 0.000 1.016 25 I CA 0.119 61.433 61.300 0.024 0.000 1.348 25 I CB 1.242 39.248 38.000 0.010 0.000 1.417 25 I HN -0.299 7.890 8.210 -0.035 0.000 0.521 26 F N 2.750 122.750 119.950 0.082 0.000 2.598 26 F HA 0.346 4.976 4.527 0.171 0.000 0.327 26 F C 0.169 176.005 175.800 0.060 0.000 1.057 26 F CA -1.197 56.847 58.000 0.074 0.000 0.957 26 F CB 4.037 43.014 39.000 -0.040 0.000 1.278 26 F HN 0.048 8.550 8.300 0.336 0.000 0.484 27 A N 0.301 123.277 122.820 0.260 0.000 2.072 27 A HA -0.174 4.217 4.320 0.118 0.000 0.216 27 A C 0.667 178.328 177.584 0.127 0.000 1.156 27 A CA 1.787 53.915 52.037 0.152 0.000 0.701 27 A CB -0.070 19.005 19.000 0.125 0.000 0.816 27 A HN 0.702 9.046 8.150 0.324 0.000 0.458 28 N N -3.132 115.654 118.700 0.144 0.000 2.364 28 N HA -0.191 4.581 4.740 0.053 0.000 0.183 28 N C 0.820 176.360 175.510 0.050 0.000 1.022 28 N CA 0.418 53.508 53.050 0.068 0.000 0.883 28 N CB -0.794 37.705 38.487 0.019 0.000 0.965 28 N HN -0.282 8.202 8.380 0.220 0.029 0.438 29 G N -2.008 106.839 108.800 0.078 0.000 2.205 29 G HA2 -0.226 3.771 3.960 0.061 0.000 0.180 29 G HA3 -0.226 3.753 3.960 0.031 0.000 0.180 29 G C -0.694 174.234 174.900 0.047 0.000 1.004 29 G CA -0.474 44.657 45.100 0.053 0.000 0.670 29 G HN -0.340 7.991 8.290 0.131 0.038 0.496 30 S N 2.488 118.221 115.700 0.055 0.000 2.665 30 S HA 0.253 4.728 4.470 0.009 0.000 0.230 30 S C -1.041 173.645 174.600 0.144 0.000 1.326 30 S CA -0.814 57.398 58.200 0.020 0.000 1.055 30 S CB -0.279 62.846 63.200 -0.125 0.000 1.178 30 S HN -0.391 8.275 8.310 0.081 -0.307 0.489 31 T N 1.396 116.031 114.554 0.136 0.000 2.882 31 T HA -0.038 4.549 4.350 0.269 -0.075 0.287 31 T C -0.712 174.069 174.700 0.135 0.000 1.014 31 T CA -0.666 61.536 62.100 0.170 0.000 1.049 31 T CB 1.794 70.719 68.868 0.096 0.000 1.001 31 T HN -0.403 7.890 8.240 0.087 0.000 0.525 32 Q N 2.441 122.328 119.800 0.144 0.000 2.707 32 Q HA 0.257 4.637 4.340 0.067 0.000 0.307 32 Q C -2.227 173.817 176.000 0.073 0.000 0.934 32 Q CA -0.528 55.337 55.803 0.104 0.000 0.753 32 Q CB 3.603 32.424 28.738 0.138 0.000 1.478 32 Q HN -0.052 8.210 8.270 0.156 0.102 0.458 33 T N -1.355 113.229 114.554 0.050 0.000 2.754 33 T HA 0.121 4.533 4.350 -0.013 -0.070 0.296 33 T C -1.978 172.699 174.700 -0.040 0.000 1.205 33 T CA -1.836 60.257 62.100 -0.012 0.000 1.009 33 T CB 1.711 70.547 68.868 -0.053 0.000 1.368 33 T HN -0.196 8.078 8.240 0.057 0.000 0.509 34 A N 0.218 122.911 122.820 -0.212 0.000 2.601 34 A HA 0.385 4.506 4.320 -0.332 0.000 0.291 34 A C -2.981 174.122 177.584 -0.801 0.000 1.075 34 A CA -0.328 51.416 52.037 -0.487 0.000 0.671 34 A CB 2.016 20.572 19.000 -0.740 0.000 1.277 34 A HN 0.218 8.227 8.150 -0.234 0.000 0.417 35 E N -1.625 117.923 120.200 -1.087 0.000 2.388 35 E HA 0.134 3.772 4.350 -1.187 0.000 0.289 35 E C -2.252 173.735 176.600 -1.021 0.000 0.944 35 E CA -0.430 55.344 56.400 -1.043 0.000 0.792 35 E CB 2.761 32.179 29.700 -0.470 0.000 1.239 35 E HN 0.026 7.786 8.360 -1.000 0.000 0.412 36 F N 1.292 121.113 119.950 -0.215 0.000 2.949 36 F HA 0.239 4.699 4.527 -0.112 0.000 0.376 36 F C -0.351 175.391 175.800 -0.096 0.000 1.205 36 F CA -1.484 56.427 58.000 -0.149 0.000 1.155 36 F CB 1.034 39.935 39.000 -0.165 0.000 1.495 36 F HN -0.179 7.616 8.300 -0.841 0.000 0.551 37 K N 2.962 123.417 120.400 0.091 0.000 2.140 37 K HA 0.027 4.588 4.320 0.141 -0.156 0.237 37 K C -0.240 176.437 176.600 0.128 0.000 1.045 37 K CA -0.469 55.886 56.287 0.113 0.000 0.896 37 K CB 1.135 33.685 32.500 0.083 0.000 1.122 37 K HN -0.174 8.101 8.250 0.042 0.000 0.503 38 G N -0.061 108.823 108.800 0.139 0.000 2.013 38 G HA2 -0.170 3.986 3.960 0.096 0.000 0.076 38 G HA3 -0.170 3.853 3.960 0.103 0.000 0.076 38 G C -1.018 173.970 174.900 0.146 0.000 1.053 38 G CA -0.210 44.961 45.100 0.117 0.000 1.230 38 G HN -0.102 8.284 8.290 0.161 0.000 0.431 39 T N 3.042 117.682 114.554 0.144 0.000 3.449 39 T HA 0.080 4.522 4.350 0.155 0.000 0.387 39 T C -0.652 174.229 174.700 0.302 0.000 1.222 39 T CA -0.156 62.050 62.100 0.177 0.000 1.008 39 T CB 0.621 69.571 68.868 0.138 0.000 1.688 39 T HN -0.132 8.178 8.240 0.116 0.000 0.542 40 F N -0.733 119.309 119.950 0.154 0.000 2.393 40 F HA 0.323 5.053 4.527 0.338 0.000 0.205 40 F C 1.601 177.666 175.800 0.441 0.000 1.104 40 F CA 0.127 58.271 58.000 0.240 0.000 1.070 40 F CB 1.222 40.228 39.000 0.011 0.000 1.368 40 F HN -0.320 8.175 8.300 0.324 0.000 0.607 41 E N 0.506 120.757 120.200 0.084 0.000 2.409 41 E HA -0.254 3.951 4.350 -0.242 0.000 0.198 41 E C 1.869 178.473 176.600 0.008 0.000 1.024 41 E CA 2.594 58.972 56.400 -0.037 0.000 0.861 41 E CB -0.613 29.189 29.700 0.171 0.000 0.788 41 E HN 0.216 8.969 8.360 0.655 0.000 0.521 42 K N -1.673 118.769 120.400 0.069 0.000 2.281 42 K HA -0.220 4.112 4.320 0.020 0.000 0.203 42 K C 1.191 177.766 176.600 -0.041 0.000 1.046 42 K CA 2.645 58.949 56.287 0.028 0.000 0.938 42 K CB -0.610 31.925 32.500 0.058 0.000 0.737 42 K HN 0.210 8.482 8.250 0.148 0.066 0.458 43 A N -2.738 120.044 122.820 -0.065 0.000 2.030 43 A HA 0.099 4.289 4.320 -0.217 0.000 0.215 43 A C 0.993 178.442 177.584 -0.225 0.000 1.164 43 A CA 2.545 54.487 52.037 -0.159 0.000 0.697 43 A CB -0.519 18.449 19.000 -0.053 0.000 0.827 43 A HN -0.303 7.679 8.150 -0.027 0.152 0.457 44 T N 1.916 116.358 114.554 -0.188 0.000 2.665 44 T HA -0.454 3.807 4.350 -0.148 0.000 0.268 44 T C 2.048 176.718 174.700 -0.050 0.000 1.035 44 T CA 5.234 67.256 62.100 -0.130 0.000 1.151 44 T CB -0.697 68.114 68.868 -0.094 0.000 0.862 44 T HN -0.744 7.253 8.240 -0.177 0.137 0.438 45 S N 0.890 116.552 115.700 -0.064 0.000 2.345 45 S HA -0.225 4.272 4.470 0.046 0.000 0.219 45 S C 1.548 176.101 174.600 -0.078 0.000 1.031 45 S CA 3.804 61.989 58.200 -0.025 0.000 0.984 45 S CB -0.672 62.503 63.200 -0.042 0.000 0.874 45 S HN -0.634 7.629 8.310 -0.077 0.001 0.451 46 E N 1.782 121.854 120.200 -0.215 0.000 2.233 46 E HA -0.365 3.859 4.350 -0.211 0.000 0.199 46 E C 2.165 178.434 176.600 -0.552 0.000 1.004 46 E CA 2.780 58.956 56.400 -0.373 0.000 0.819 46 E CB -0.077 29.299 29.700 -0.540 0.000 0.738 46 E HN -0.672 7.570 8.360 -0.197 0.000 0.478 47 A N -1.126 121.381 122.820 -0.522 0.000 1.878 47 A HA -0.159 4.019 4.320 -0.237 0.000 0.213 47 A C 1.568 179.203 177.584 0.086 0.000 1.192 47 A CA 2.741 54.662 52.037 -0.193 0.000 0.619 47 A CB -0.844 18.240 19.000 0.140 0.000 0.837 47 A HN -0.040 7.722 8.150 -0.384 0.158 0.446 48 Y N 0.154 120.450 120.300 -0.005 0.000 2.256 48 Y HA -0.499 4.116 4.550 0.108 0.000 0.288 48 Y C 1.936 177.911 175.900 0.124 0.000 1.155 48 Y CA 4.065 62.211 58.100 0.077 0.000 1.203 48 Y CB 0.079 38.568 38.460 0.049 0.000 0.980 48 Y HN -0.254 8.058 8.280 0.176 0.074 0.530 49 A N -1.817 121.138 122.820 0.226 0.000 2.021 49 A HA -0.288 4.158 4.320 0.210 0.000 0.216 49 A C 0.918 178.599 177.584 0.162 0.000 1.163 49 A CA 2.009 54.150 52.037 0.173 0.000 0.676 49 A CB -0.735 18.321 19.000 0.093 0.000 0.818 49 A HN 0.282 8.503 8.150 0.156 0.023 0.453 50 Y N 0.936 121.250 120.300 0.023 0.000 2.128 50 Y HA -0.509 4.090 4.550 0.083 0.000 0.284 50 Y C 1.420 177.387 175.900 0.112 0.000 1.154 50 Y CA 3.929 62.078 58.100 0.082 0.000 1.149 50 Y CB -0.015 38.557 38.460 0.186 0.000 0.976 50 Y HN -0.642 7.620 8.280 0.211 0.144 0.505 51 A N -4.160 118.768 122.820 0.180 0.000 2.067 51 A HA -0.223 4.271 4.320 0.291 0.000 0.217 51 A C 0.992 178.789 177.584 0.355 0.000 1.156 51 A CA 1.758 53.863 52.037 0.113 0.000 0.683 51 A CB -0.589 17.970 19.000 -0.734 0.000 0.808 51 A HN -0.276 7.973 8.150 0.166 0.000 0.455 52 D N -1.268 119.315 120.400 0.305 0.000 2.117 52 D HA -0.219 4.657 4.640 0.394 0.000 0.197 52 D C 2.311 178.746 176.300 0.226 0.000 0.987 52 D CA 3.093 57.280 54.000 0.312 0.000 0.829 52 D CB 0.312 41.252 40.800 0.234 0.000 0.961 52 D HN -0.552 7.794 8.370 0.227 0.160 0.460 53 T N -0.021 114.612 114.554 0.131 0.000 2.929 53 T HA -0.220 4.168 4.350 0.064 0.000 0.271 53 T C 0.730 175.475 174.700 0.075 0.000 1.085 53 T CA 1.974 64.110 62.100 0.060 0.000 1.125 53 T CB 0.038 68.888 68.868 -0.029 0.000 0.874 53 T HN -0.291 8.011 8.240 0.105 0.000 0.494 54 L N -0.437 120.875 121.223 0.149 0.000 2.645 54 L HA 0.023 4.373 4.340 0.016 0.000 0.234 54 L C -0.576 176.449 176.870 0.259 0.000 1.165 54 L CA -0.772 54.143 54.840 0.125 0.000 0.944 54 L CB -0.228 41.885 42.059 0.091 0.000 1.149 54 L HN -0.970 7.219 8.230 0.208 0.165 0.446 55 K N 1.324 121.908 120.400 0.307 0.000 2.278 55 K HA -0.063 4.549 4.320 0.487 0.000 0.237 55 K C -0.247 176.456 176.600 0.173 0.000 1.229 55 K CA -0.199 56.279 56.287 0.319 0.000 1.155 55 K CB -1.432 31.210 32.500 0.237 0.000 1.590 55 K HN -0.470 7.731 8.250 0.244 0.195 0.290 56 K N 3.684 124.167 120.400 0.138 0.000 2.790 56 K HA -0.006 4.340 4.320 0.042 0.000 0.229 56 K C -0.768 175.878 176.600 0.076 0.000 1.040 56 K CA -0.444 55.879 56.287 0.060 0.000 1.211 56 K CB -1.417 31.076 32.500 -0.011 0.000 1.002 56 K HN -0.212 8.092 8.250 0.165 0.045 0.479 57 D N -2.716 117.748 120.400 0.106 0.000 3.051 57 D HA -0.211 4.478 4.640 0.081 0.000 0.218 57 D C -0.273 176.095 176.300 0.113 0.000 1.129 57 D CA 0.944 54.997 54.000 0.087 0.000 0.868 57 D CB -0.764 40.068 40.800 0.053 0.000 1.100 57 D HN -0.556 7.767 8.370 0.129 0.124 0.429 58 N N -2.009 116.802 118.700 0.185 0.000 2.494 58 N HA -0.135 4.708 4.740 0.171 0.000 0.182 58 N C 0.238 175.857 175.510 0.182 0.000 1.076 58 N CA 1.275 54.459 53.050 0.223 0.000 0.908 58 N CB 0.404 39.124 38.487 0.388 0.000 0.967 58 N HN 0.194 8.688 8.380 0.228 0.023 0.449 59 G N -2.553 106.331 108.800 0.140 0.000 2.154 59 G HA2 -0.199 3.786 3.960 0.042 0.000 0.186 59 G HA3 -0.199 3.801 3.960 0.067 0.000 0.186 59 G C -1.376 173.532 174.900 0.013 0.000 1.000 59 G CA -0.288 44.853 45.100 0.068 0.000 0.664 59 G HN -0.248 8.081 8.290 0.147 0.050 0.513 60 E N -5.020 115.197 120.200 0.029 0.000 8.435 60 E HA -0.366 3.811 4.350 -0.288 0.000 0.217 60 E C -2.318 174.095 176.600 -0.311 0.000 1.449 60 E CA 1.260 57.506 56.400 -0.256 0.000 2.520 60 E CB -0.459 29.035 29.700 -0.345 0.000 1.364 60 E HN -0.216 8.236 8.360 0.152 0.000 0.460 61 Y N -6.108 113.978 120.300 -0.356 0.000 2.715 61 Y HA 0.943 5.385 4.550 -0.333 -0.092 0.331 61 Y C -1.029 174.693 175.900 -0.297 0.000 1.197 61 Y CA -2.357 55.465 58.100 -0.464 0.000 1.079 61 Y CB 2.233 40.094 38.460 -0.999 0.000 1.298 61 Y HN -0.112 7.261 8.280 -1.513 0.000 0.477 62 T N 1.456 116.014 114.554 0.007 0.000 2.779 62 T HA 0.239 4.594 4.350 0.009 0.000 0.280 62 T C -0.504 174.216 174.700 0.033 0.000 0.987 62 T CA -1.896 60.212 62.100 0.012 0.000 0.966 62 T CB 1.763 70.626 68.868 -0.008 0.000 0.933 62 T HN -0.094 8.136 8.240 -0.016 0.000 0.442 63 V N 8.194 128.156 119.914 0.079 0.000 2.439 63 V HA -0.018 4.075 4.120 -0.046 0.000 0.271 63 V C -0.905 175.208 176.094 0.032 0.000 1.040 63 V CA -0.483 61.847 62.300 0.052 0.000 1.002 63 V CB 1.062 33.015 31.823 0.217 0.000 1.000 63 V HN 0.432 8.695 8.190 0.122 0.000 0.477 64 D N 9.206 129.600 120.400 -0.011 0.000 2.411 64 D HA 0.057 4.702 4.640 0.008 0.000 0.251 64 D C -1.006 175.305 176.300 0.017 0.000 1.201 64 D CA -0.503 53.496 54.000 -0.001 0.000 0.996 64 D CB 1.646 42.432 40.800 -0.022 0.000 1.101 64 D HN -0.170 8.169 8.370 -0.051 0.000 0.504 65 V N -0.479 119.450 119.914 0.024 0.000 2.614 65 V HA 0.269 4.556 4.120 0.043 -0.141 0.281 65 V C -1.546 174.575 176.094 0.044 0.000 1.031 65 V CA -1.154 61.171 62.300 0.042 0.000 0.899 65 V CB 0.719 32.574 31.823 0.054 0.000 1.037 65 V HN 0.117 8.318 8.190 0.019 0.000 0.456 66 A N 6.753 129.601 122.820 0.048 0.000 2.569 66 A HA 0.382 4.733 4.320 0.051 0.000 0.290 66 A C -2.608 175.024 177.584 0.079 0.000 1.136 66 A CA -0.689 51.379 52.037 0.051 0.000 0.710 66 A CB 3.713 22.731 19.000 0.030 0.000 1.303 66 A HN 0.501 8.677 8.150 0.043 0.000 0.413 67 D N -2.105 118.342 120.400 0.078 0.000 2.914 67 D HA -0.280 4.408 4.640 0.081 0.000 0.226 67 D C -0.534 175.851 176.300 0.142 0.000 1.112 67 D CA 1.201 55.264 54.000 0.105 0.000 0.778 67 D CB -1.126 39.750 40.800 0.128 0.000 1.095 67 D HN 0.409 8.816 8.370 0.060 0.000 0.436 68 K N -5.022 115.447 120.400 0.115 0.000 3.533 68 K HA -0.226 4.146 4.320 0.087 0.000 0.289 68 K C -0.506 176.203 176.600 0.181 0.000 1.317 68 K CA 1.049 57.411 56.287 0.125 0.000 0.967 68 K CB -1.375 31.193 32.500 0.113 0.000 1.323 68 K HN 0.129 8.433 8.250 0.089 0.000 0.477 69 G N -4.520 104.393 108.800 0.187 0.000 2.154 69 G HA2 -0.333 3.706 3.960 0.133 0.000 0.186 69 G HA3 -0.333 3.746 3.960 0.198 0.000 0.186 69 G C -1.158 173.895 174.900 0.254 0.000 1.000 69 G CA -0.285 44.930 45.100 0.191 0.000 0.664 69 G HN -0.569 7.613 8.290 0.161 0.204 0.513 70 Y N -0.586 119.757 120.300 0.072 0.000 2.343 70 Y HA 0.125 4.563 4.550 -0.187 0.000 0.294 70 Y C 0.130 176.003 175.900 -0.046 0.000 1.122 70 Y CA 0.753 58.827 58.100 -0.043 0.000 1.173 70 Y CB 1.076 39.560 38.460 0.039 0.000 1.077 70 Y HN -0.864 7.577 8.280 0.339 0.042 0.542 71 T N 2.665 117.254 114.554 0.058 0.000 2.884 71 T HA 0.153 4.584 4.350 -0.126 -0.157 0.298 71 T C -1.332 173.342 174.700 -0.042 0.000 0.998 71 T CA 1.900 63.975 62.100 -0.042 0.000 1.124 71 T CB 0.581 69.448 68.868 -0.001 0.000 0.931 71 T HN -0.392 7.940 8.240 0.152 0.000 0.531 72 L N 2.781 123.957 121.223 -0.079 0.000 2.457 72 L HA 0.574 4.951 4.340 -0.031 -0.055 0.266 72 L C -1.821 174.993 176.870 -0.093 0.000 0.979 72 L CA -0.975 53.829 54.840 -0.060 0.000 0.857 72 L CB 1.468 43.502 42.059 -0.043 0.000 1.213 72 L HN -0.046 8.115 8.230 -0.114 0.000 0.418 73 N N 3.197 121.848 118.700 -0.081 0.000 2.421 73 N HA -0.041 4.634 4.740 -0.107 0.000 0.260 73 N C -0.932 174.481 175.510 -0.162 0.000 1.173 73 N CA -0.028 52.961 53.050 -0.102 0.000 0.960 73 N CB 0.658 39.106 38.487 -0.066 0.000 1.273 73 N HN 0.245 8.593 8.380 -0.053 0.000 0.497 74 I N 6.174 126.586 120.570 -0.264 0.000 2.389 74 I HA -0.253 3.809 4.170 -0.431 -0.151 0.295 74 I C -1.112 174.708 176.117 -0.495 0.000 1.117 74 I CA 0.512 61.498 61.300 -0.524 0.000 1.317 74 I CB -0.389 37.066 38.000 -0.907 0.000 1.431 74 I HN -0.251 7.901 8.210 -0.229 -0.080 0.521 75 K N 7.746 127.947 120.400 -0.332 0.000 2.263 75 K HA 0.327 4.675 4.320 -0.165 -0.127 0.272 75 K C -0.968 175.498 176.600 -0.223 0.000 1.033 75 K CA -1.725 54.437 56.287 -0.208 0.000 0.884 75 K CB 1.363 33.809 32.500 -0.089 0.000 1.107 75 K HN -0.555 7.553 8.250 -0.236 0.000 0.460 76 F N 3.293 123.061 119.950 -0.303 0.000 2.412 76 F HA 0.139 4.908 4.527 0.049 -0.213 0.348 76 F C 0.485 176.243 175.800 -0.070 0.000 1.102 76 F CA 0.622 58.519 58.000 -0.172 0.000 1.196 76 F CB 0.404 39.116 39.000 -0.480 0.000 1.144 76 F HN 0.207 8.533 8.300 0.042 0.000 0.541 77 A N 3.277 126.184 122.820 0.144 0.000 2.478 77 A HA 0.434 4.802 4.320 0.081 0.000 0.210 77 A C -0.310 177.362 177.584 0.145 0.000 1.728 77 A CA 0.574 52.673 52.037 0.104 0.000 0.622 77 A CB 0.507 19.542 19.000 0.058 0.000 1.231 77 A HN 0.391 8.617 8.150 0.127 0.000 0.497 78 G N 0.000 108.877 108.800 0.128 0.000 5.446 78 G HA2 0.000 nan 3.960 nan 0.000 0.244 78 G HA3 0.000 3.993 3.960 0.166 0.066 0.244 78 G CA 0.000 45.176 45.100 0.126 0.000 0.502 78 G HN 0.000 8.352 8.290 0.104 0.000 0.925