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 1x6f_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGLKR DFIILGNGPR LQNSTYQCKH CDSKLQSTAE LTSHLNIHNE DATA SEQUENCE EFQKRAKRQE RRKQLLSKQK YADGAFADFK QESGPSSG 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 3.961 3.960 0.001 0.000 0.244 1 G C 0.000 174.901 174.900 0.001 0.000 0.946 1 G CA 0.000 45.101 45.100 0.001 0.000 0.502 2 S N -1.025 114.676 115.700 0.001 0.000 3.549 2 S HA -0.158 4.313 4.470 0.001 0.000 0.366 2 S C -1.175 173.426 174.600 0.001 0.000 1.012 2 S CA -0.072 58.129 58.200 0.001 0.000 1.141 2 S CB -0.220 62.980 63.200 0.001 0.000 0.910 2 S HN -0.148 8.163 8.310 0.001 0.000 0.471 3 S N -0.116 115.585 115.700 0.002 0.000 2.720 3 S HA 0.254 4.725 4.470 0.002 0.000 0.287 3 S C -1.185 173.416 174.600 0.002 0.000 1.168 3 S CA -0.845 57.356 58.200 0.002 0.000 0.832 3 S CB 2.160 65.362 63.200 0.002 0.000 1.166 3 S HN -0.467 7.835 8.310 0.002 0.009 0.493 4 G N 1.611 110.413 108.800 0.002 0.000 3.919 4 G HA2 0.168 4.129 3.960 0.003 0.000 0.284 4 G HA3 0.168 4.129 3.960 0.002 0.000 0.284 4 G C -1.007 173.895 174.900 0.003 0.000 2.841 4 G CA 0.343 45.444 45.100 0.002 0.000 0.605 4 G HN 0.153 8.445 8.290 0.002 0.000 0.337 5 S N 0.220 115.922 115.700 0.003 0.000 2.618 5 S HA 0.430 4.902 4.470 0.004 0.000 0.277 5 S C -1.047 173.555 174.600 0.004 0.000 1.138 5 S CA -0.612 57.590 58.200 0.004 0.000 0.844 5 S CB 1.363 64.565 63.200 0.004 0.000 1.127 5 S HN -0.097 8.214 8.310 0.003 0.000 0.474 6 S N -0.319 115.384 115.700 0.005 0.000 2.651 6 S HA 0.841 5.314 4.470 0.005 0.000 0.279 6 S C -1.647 172.957 174.600 0.006 0.000 1.148 6 S CA -1.260 56.944 58.200 0.006 0.000 0.837 6 S CB 2.685 65.888 63.200 0.006 0.000 1.138 6 S HN 0.404 8.717 8.310 0.005 0.000 0.478 7 G N 0.337 109.141 108.800 0.007 0.000 4.152 7 G HA2 -0.048 3.917 3.960 0.009 0.000 0.232 7 G HA3 -0.048 3.917 3.960 0.008 0.000 0.232 7 G C -2.075 172.831 174.900 0.010 0.000 3.663 7 G CA -0.109 44.996 45.100 0.008 0.000 0.661 7 G HN -0.003 8.292 8.290 0.008 0.000 0.251 8 L N -0.612 120.617 121.223 0.011 0.000 2.442 8 L HA 0.480 4.828 4.340 0.014 0.000 0.261 8 L C -1.935 174.945 176.870 0.016 0.000 1.000 8 L CA 0.155 55.003 54.840 0.013 0.000 0.882 8 L CB 0.428 42.494 42.059 0.011 0.000 1.207 8 L HN -0.481 7.756 8.230 0.010 0.000 0.443 9 K N 4.791 125.202 120.400 0.019 0.000 2.579 9 K HA 0.170 4.506 4.320 0.026 0.000 0.283 9 K C -1.207 175.410 176.600 0.029 0.000 1.069 9 K CA 0.272 56.573 56.287 0.024 0.000 0.977 9 K CB 1.052 33.565 32.500 0.021 0.000 1.334 9 K HN 0.174 8.435 8.250 0.019 0.000 0.462 10 R N 1.466 121.990 120.500 0.039 0.000 2.846 10 R HA 0.439 4.802 4.340 0.037 0.000 0.263 10 R C -1.685 174.659 176.300 0.074 0.000 1.080 10 R CA -0.870 55.258 56.100 0.047 0.000 0.961 10 R CB 1.771 32.099 30.300 0.046 0.000 1.231 10 R HN 0.490 8.785 8.270 0.042 0.000 0.465 11 D N -0.242 120.207 120.400 0.082 0.000 2.493 11 D HA 0.367 5.123 4.640 0.194 0.000 0.239 11 D C -1.350 175.055 176.300 0.176 0.000 1.049 11 D CA -0.668 53.410 54.000 0.130 0.000 1.008 11 D CB 1.168 41.996 40.800 0.047 0.000 1.398 11 D HN 0.156 8.561 8.370 0.060 0.000 0.513 12 F N -1.351 118.605 119.950 0.009 0.000 2.557 12 F HA 0.399 4.933 4.527 0.010 0.000 0.336 12 F C -1.705 174.101 175.800 0.010 0.000 1.058 12 F CA -1.191 56.815 58.000 0.010 0.000 0.988 12 F CB 1.342 40.349 39.000 0.012 0.000 1.275 12 F HN -0.257 8.286 8.300 0.405 0.000 0.488 13 I N 2.339 122.833 120.570 -0.127 0.000 2.571 13 I HA 0.274 4.152 4.170 -0.486 0.000 0.289 13 I C -1.502 174.596 176.117 -0.032 0.000 1.115 13 I CA -0.203 60.960 61.300 -0.228 0.000 1.045 13 I CB 2.449 40.382 38.000 -0.113 0.000 1.238 13 I HN -0.072 8.238 8.210 0.166 0.000 0.424 14 I N 6.646 127.181 120.570 -0.059 0.000 2.503 14 I HA 0.287 4.502 4.170 0.075 0.000 0.282 14 I C -1.278 174.849 176.117 0.016 0.000 1.059 14 I CA -0.140 61.196 61.300 0.059 0.000 1.081 14 I CB -0.043 38.069 38.000 0.187 0.000 1.210 14 I HN 0.253 8.345 8.210 -0.196 0.000 0.450 15 L N 6.955 128.186 121.223 0.013 0.000 2.703 15 L HA 0.320 4.667 4.340 0.013 0.000 0.257 15 L C -1.452 175.422 176.870 0.007 0.000 0.923 15 L CA 0.702 55.544 54.840 0.005 0.000 0.936 15 L CB 1.909 43.959 42.059 -0.016 0.000 1.482 15 L HN -0.209 8.033 8.230 0.020 0.000 0.432 16 G N 3.663 112.469 108.800 0.010 0.000 2.681 16 G HA2 -0.014 3.949 3.960 0.005 0.000 0.210 16 G HA3 -0.014 3.952 3.960 0.011 0.000 0.210 16 G C -1.109 173.798 174.900 0.011 0.000 3.399 16 G CA 0.158 45.264 45.100 0.009 0.000 0.649 16 G HN 0.529 8.825 8.290 0.011 0.000 0.428 17 N N 2.802 121.507 118.700 0.008 0.000 2.523 17 N HA 0.013 4.760 4.740 0.011 0.000 0.209 17 N C 0.657 176.171 175.510 0.007 0.000 1.039 17 N CA 0.011 53.066 53.050 0.009 0.000 1.002 17 N CB 0.374 38.866 38.487 0.008 0.000 1.270 17 N HN 0.297 8.681 8.380 0.006 0.000 0.481 18 G N 2.055 110.858 108.800 0.005 0.000 2.880 18 G HA2 -0.155 3.807 3.960 0.003 0.000 0.686 18 G HA3 -0.155 3.807 3.960 0.004 0.000 0.686 18 G C -1.750 173.153 174.900 0.004 0.000 1.505 18 G CA -0.792 44.310 45.100 0.004 0.000 1.057 18 G HN -0.100 8.192 8.290 0.004 0.000 0.599 19 P HA -0.017 4.405 4.420 0.003 0.000 0.239 19 P C -0.164 177.138 177.300 0.004 0.000 1.184 19 P CA -0.010 63.092 63.100 0.003 0.000 0.760 19 P CB 0.291 31.992 31.700 0.002 0.000 0.884 20 R N -0.582 119.921 120.500 0.004 0.000 2.973 20 R HA -0.155 4.187 4.340 0.004 0.000 0.277 20 R C -0.526 175.778 176.300 0.005 0.000 1.000 20 R CA 0.867 56.970 56.100 0.005 0.000 1.175 20 R CB 0.400 30.703 30.300 0.005 0.000 1.113 20 R HN -0.069 8.092 8.270 0.004 0.111 0.495 21 L N -1.210 120.016 121.223 0.006 0.000 2.434 21 L HA 0.249 4.593 4.340 0.006 0.000 0.260 21 L C -0.216 176.659 176.870 0.009 0.000 0.983 21 L CA -0.798 54.046 54.840 0.006 0.000 0.820 21 L CB 1.772 43.833 42.059 0.005 0.000 1.361 21 L HN 0.177 8.410 8.230 0.006 0.000 0.410 22 Q N 1.434 121.240 119.800 0.010 0.000 2.395 22 Q HA -0.061 4.289 4.340 0.016 0.000 0.271 22 Q C -1.437 174.572 176.000 0.015 0.000 1.026 22 Q CA 0.905 56.716 55.803 0.014 0.000 0.900 22 Q CB 0.613 29.359 28.738 0.013 0.000 1.266 22 Q HN 0.152 8.427 8.270 0.008 0.000 0.430 23 N N 2.351 121.065 118.700 0.023 0.000 2.558 23 N HA 0.124 4.876 4.740 0.020 0.000 0.285 23 N C -1.109 174.428 175.510 0.045 0.000 1.112 23 N CA -0.271 52.794 53.050 0.026 0.000 0.857 23 N CB 1.244 39.743 38.487 0.020 0.000 1.376 23 N HN 0.157 8.553 8.380 0.028 0.000 0.526 24 S N -0.350 115.379 115.700 0.048 0.000 3.425 24 S HA -0.330 4.176 4.470 0.061 0.000 0.377 24 S C -0.867 173.831 174.600 0.163 0.000 0.989 24 S CA 1.160 59.412 58.200 0.086 0.000 1.183 24 S CB -0.631 62.623 63.200 0.089 0.000 0.908 24 S HN 0.382 8.710 8.310 0.031 0.000 0.472 25 T N -5.796 108.836 114.554 0.130 0.000 2.934 25 T HA 0.280 4.902 4.350 0.223 -0.138 0.283 25 T C -0.493 174.362 174.700 0.258 0.000 1.005 25 T CA -1.532 60.680 62.100 0.187 0.000 1.041 25 T CB 1.429 70.351 68.868 0.089 0.000 1.042 25 T HN -0.746 7.527 8.240 0.072 0.009 0.505 26 Y N 1.916 122.205 120.300 -0.018 0.000 2.369 26 Y HA 0.057 4.606 4.550 -0.001 0.000 0.337 26 Y C -0.705 175.189 175.900 -0.009 0.000 0.961 26 Y CA -1.282 56.811 58.100 -0.011 0.000 1.186 26 Y CB 0.828 39.279 38.460 -0.015 0.000 1.139 26 Y HN 0.682 9.129 8.280 0.353 0.045 0.494 27 Q N 6.286 126.133 119.800 0.077 0.000 2.472 27 Q HA 0.215 4.866 4.340 0.067 -0.270 0.227 27 Q C -0.203 175.853 176.000 0.093 0.000 1.156 27 Q CA -1.414 54.428 55.803 0.065 0.000 0.924 27 Q CB -0.995 27.761 28.738 0.031 0.000 1.354 27 Q HN 0.224 8.495 8.270 0.002 0.000 0.525 28 C N 6.581 125.958 119.300 0.128 0.000 2.608 28 C HA -0.112 4.469 4.460 0.202 0.000 0.407 28 C C 1.001 176.112 174.990 0.202 0.000 1.322 28 C CA 0.076 59.212 59.018 0.197 0.000 1.778 28 C CB 1.356 29.257 27.740 0.269 0.000 2.654 28 C HN 0.040 8.332 8.230 0.103 0.000 0.622 29 K N 4.301 124.867 120.400 0.276 0.000 2.681 29 K HA 0.140 4.528 4.320 0.114 0.000 0.211 29 K C -1.501 175.205 176.600 0.176 0.000 1.075 29 K CA 0.342 56.748 56.287 0.199 0.000 1.141 29 K CB -1.471 31.112 32.500 0.140 0.000 0.896 29 K HN 0.477 8.932 8.250 0.343 0.000 0.470 30 H N -1.433 117.670 119.070 0.056 0.000 2.916 30 H HA 0.186 4.662 4.556 -0.132 0.000 0.229 30 H C -0.039 175.257 175.328 -0.053 0.000 0.917 30 H CA 1.223 57.223 56.048 -0.081 0.000 1.048 30 H CB 2.068 31.683 29.762 -0.245 0.000 1.417 30 H HN -0.110 8.315 8.280 0.385 0.086 0.445 31 C N -3.461 115.994 119.300 0.258 0.000 3.642 31 C HA 0.307 4.839 4.460 0.120 0.000 0.305 31 C C -1.122 173.963 174.990 0.157 0.000 1.492 31 C CA -1.433 57.709 59.018 0.207 0.000 1.809 31 C CB 2.505 30.451 27.740 0.344 0.000 2.639 31 C HN -0.538 7.916 8.230 0.373 0.000 0.672 32 D N -0.313 120.178 120.400 0.152 0.000 2.716 32 D HA -0.326 4.547 4.640 0.097 -0.175 0.239 32 D C -0.639 175.712 176.300 0.085 0.000 1.125 32 D CA 1.448 55.508 54.000 0.100 0.000 0.681 32 D CB -1.303 39.537 40.800 0.067 0.000 1.070 32 D HN -0.170 8.314 8.370 0.190 0.000 0.432 33 S N -2.140 113.613 115.700 0.089 0.000 2.719 33 S HA 0.022 4.508 4.470 0.026 0.000 0.285 33 S C -1.749 172.848 174.600 -0.004 0.000 1.137 33 S CA -0.019 58.191 58.200 0.016 0.000 1.012 33 S CB 1.427 64.580 63.200 -0.078 0.000 1.134 33 S HN -0.018 8.374 8.310 0.137 0.000 0.544 34 K N 0.447 120.822 120.400 -0.041 0.000 2.640 34 K HA 0.471 5.052 4.320 0.030 -0.244 0.245 34 K C -1.078 175.493 176.600 -0.048 0.000 0.962 34 K CA -1.216 55.065 56.287 -0.010 0.000 0.896 34 K CB 1.664 34.169 32.500 0.008 0.000 1.147 34 K HN 0.091 8.299 8.250 -0.070 0.000 0.445 35 L N 3.091 124.296 121.223 -0.029 0.000 2.334 35 L HA 0.317 4.584 4.340 -0.122 0.000 0.270 35 L C 0.991 177.807 176.870 -0.090 0.000 1.018 35 L CA -1.878 52.900 54.840 -0.103 0.000 0.811 35 L CB 2.586 44.539 42.059 -0.176 0.000 1.271 35 L HN 0.320 8.475 8.230 0.053 0.107 0.443 36 Q N 0.004 119.712 119.800 -0.152 0.000 1.990 36 Q HA -0.206 4.105 4.340 -0.049 0.000 0.200 36 Q C 0.005 175.818 176.000 -0.312 0.000 0.980 36 Q CA 3.171 58.891 55.803 -0.139 0.000 0.832 36 Q CB 0.508 29.177 28.738 -0.116 0.000 0.897 36 Q HN 0.479 8.657 8.270 -0.154 0.000 0.427 37 S N -7.312 108.033 115.700 -0.591 0.000 2.688 37 S HA 0.203 3.424 4.470 -2.081 0.000 0.275 37 S C 0.228 174.250 174.600 -0.964 0.000 1.175 37 S CA -1.113 56.462 58.200 -1.041 0.000 0.818 37 S CB 2.796 65.773 63.200 -0.371 0.000 1.157 37 S HN -0.594 7.454 8.310 -0.436 0.000 0.482 38 T N 5.099 119.231 114.554 -0.704 0.000 2.624 38 T HA -0.499 3.751 4.350 -0.166 0.000 0.268 38 T C 1.057 175.655 174.700 -0.169 0.000 1.041 38 T CA 5.006 66.969 62.100 -0.228 0.000 1.159 38 T CB -0.161 68.714 68.868 0.012 0.000 0.863 38 T HN 0.490 8.397 8.240 -0.555 0.000 0.434 39 A N -0.034 122.699 122.820 -0.146 0.000 2.001 39 A HA -0.367 3.915 4.320 -0.064 0.000 0.224 39 A C 1.978 179.502 177.584 -0.099 0.000 1.203 39 A CA 2.825 54.803 52.037 -0.098 0.000 0.667 39 A CB -0.872 18.075 19.000 -0.088 0.000 0.823 39 A HN 0.325 8.386 8.150 -0.149 0.000 0.473 40 E N -2.662 117.449 120.200 -0.148 0.000 2.122 40 E HA -0.116 4.187 4.350 -0.077 0.000 0.190 40 E C 2.071 178.630 176.600 -0.069 0.000 0.977 40 E CA 1.955 58.286 56.400 -0.114 0.000 0.820 40 E CB -0.158 29.450 29.700 -0.153 0.000 0.770 40 E HN -0.299 7.796 8.360 -0.222 0.132 0.462 41 L N 0.981 122.147 121.223 -0.096 0.000 2.017 41 L HA -0.278 4.100 4.340 0.063 0.000 0.208 41 L C 1.666 178.542 176.870 0.010 0.000 1.073 41 L CA 3.678 58.519 54.840 0.003 0.000 0.745 41 L CB -0.464 41.618 42.059 0.037 0.000 0.894 41 L HN -0.612 7.411 8.230 -0.190 0.094 0.432 42 T N -0.442 114.102 114.554 -0.016 0.000 2.721 42 T HA -0.507 3.834 4.350 -0.015 0.000 0.268 42 T C 2.317 176.998 174.700 -0.032 0.000 1.038 42 T CA 5.672 67.760 62.100 -0.020 0.000 1.145 42 T CB -0.545 68.311 68.868 -0.020 0.000 0.858 42 T HN 0.425 8.536 8.240 -0.034 0.109 0.459 43 S N 0.270 115.954 115.700 -0.027 0.000 2.371 43 S HA -0.146 4.298 4.470 -0.042 0.000 0.219 43 S C 1.706 176.275 174.600 -0.051 0.000 1.040 43 S CA 1.934 60.114 58.200 -0.034 0.000 0.958 43 S CB 0.035 63.221 63.200 -0.023 0.000 0.860 43 S HN -0.764 7.423 8.310 -0.023 0.109 0.487 44 H N 3.644 122.639 119.070 -0.125 0.000 2.321 44 H HA -0.342 4.116 4.556 -0.163 0.000 0.295 44 H C 2.268 177.423 175.328 -0.289 0.000 1.102 44 H CA 3.481 59.422 56.048 -0.179 0.000 1.266 44 H CB 0.057 29.726 29.762 -0.154 0.000 1.363 44 H HN 0.108 8.325 8.280 0.072 0.106 0.492 45 L N -2.961 118.066 121.223 -0.327 0.000 1.971 45 L HA -0.482 3.476 4.340 -0.637 0.000 0.215 45 L C 2.173 178.846 176.870 -0.327 0.000 1.072 45 L CA 3.190 57.790 54.840 -0.400 0.000 0.758 45 L CB -0.245 41.704 42.059 -0.184 0.000 0.889 45 L HN 0.421 8.485 8.230 -0.095 0.109 0.433 46 N N -1.868 116.720 118.700 -0.186 0.000 2.111 46 N HA -0.399 4.296 4.740 -0.075 0.000 0.197 46 N C 2.028 177.463 175.510 -0.125 0.000 1.011 46 N CA 3.427 56.409 53.050 -0.114 0.000 0.880 46 N CB -0.112 38.329 38.487 -0.076 0.000 1.031 46 N HN -0.692 7.599 8.380 -0.149 0.000 0.444 47 I N 0.344 120.781 120.570 -0.222 0.000 2.151 47 I HA -0.467 3.855 4.170 -0.100 -0.212 0.243 47 I C 2.229 178.287 176.117 -0.100 0.000 1.080 47 I CA 3.903 65.087 61.300 -0.192 0.000 1.339 47 I CB -0.288 37.533 38.000 -0.298 0.000 1.039 47 I HN -0.554 7.371 8.210 -0.287 0.113 0.409 48 H N -0.702 118.274 119.070 -0.156 0.000 2.319 48 H HA -0.392 4.139 4.556 -0.042 0.000 0.297 48 H C 2.790 178.123 175.328 0.009 0.000 1.097 48 H CA 2.607 58.605 56.048 -0.083 0.000 1.285 48 H CB -1.062 28.614 29.762 -0.143 0.000 1.368 48 H HN 0.220 8.101 8.280 -0.502 0.098 0.495 49 N N -0.367 118.402 118.700 0.116 0.000 2.036 49 N HA -0.448 4.383 4.740 0.151 0.000 0.195 49 N C 2.334 177.931 175.510 0.145 0.000 1.037 49 N CA 3.675 56.797 53.050 0.120 0.000 0.855 49 N CB -0.204 38.318 38.487 0.057 0.000 1.033 49 N HN -0.587 7.825 8.380 0.054 0.000 0.423 50 E N 0.153 120.403 120.200 0.084 0.000 2.051 50 E HA -0.317 4.070 4.350 0.062 0.000 0.192 50 E C 2.644 179.299 176.600 0.091 0.000 0.991 50 E CA 3.130 59.571 56.400 0.067 0.000 0.799 50 E CB -0.377 29.341 29.700 0.030 0.000 0.748 50 E HN -0.569 7.821 8.360 0.049 0.000 0.449 51 E N -0.796 119.472 120.200 0.115 0.000 2.160 51 E HA -0.278 4.123 4.350 0.084 0.000 0.195 51 E C 2.496 179.202 176.600 0.177 0.000 0.991 51 E CA 2.451 58.929 56.400 0.129 0.000 0.810 51 E CB -0.433 29.360 29.700 0.155 0.000 0.742 51 E HN -0.024 8.399 8.360 0.105 0.000 0.466 52 F N 0.980 120.951 119.950 0.035 0.000 2.163 52 F HA -0.230 4.306 4.527 0.015 0.000 0.297 52 F C 1.873 177.681 175.800 0.014 0.000 1.094 52 F CA 2.560 60.573 58.000 0.022 0.000 1.290 52 F CB 0.277 39.294 39.000 0.029 0.000 1.017 52 F HN 0.369 8.649 8.300 0.327 0.215 0.483 53 Q N -0.041 119.808 119.800 0.081 0.000 2.077 53 Q HA -0.421 3.893 4.340 -0.044 0.000 0.206 53 Q C 1.514 177.469 176.000 -0.075 0.000 0.989 53 Q CA 3.261 59.055 55.803 -0.014 0.000 0.853 53 Q CB -0.233 28.524 28.738 0.031 0.000 0.907 53 Q HN -0.083 8.216 8.270 0.176 0.077 0.418 54 K N -3.292 117.084 120.400 -0.041 0.000 2.044 54 K HA -0.132 4.158 4.320 -0.051 0.000 0.204 54 K C 1.336 177.888 176.600 -0.081 0.000 1.045 54 K CA 1.075 57.333 56.287 -0.048 0.000 0.951 54 K CB 0.247 32.738 32.500 -0.016 0.000 0.738 54 K HN -0.649 7.601 8.250 -0.000 0.000 0.443 55 R N -2.249 118.209 120.500 -0.070 0.000 2.154 55 R HA -0.268 4.042 4.340 -0.051 0.000 0.248 55 R C 1.353 177.542 176.300 -0.185 0.000 1.155 55 R CA 1.539 57.589 56.100 -0.083 0.000 0.979 55 R CB 0.027 30.321 30.300 -0.010 0.000 0.869 55 R HN -0.352 7.902 8.270 -0.027 0.000 0.452 56 A N -0.823 121.790 122.820 -0.344 0.000 3.017 56 A HA -0.103 3.931 4.320 -0.476 0.000 0.283 56 A C -0.379 177.072 177.584 -0.221 0.000 1.892 56 A CA 0.618 52.397 52.037 -0.429 0.000 1.469 56 A CB -1.419 17.219 19.000 -0.603 0.000 0.999 56 A HN -0.140 7.670 8.150 -0.352 0.130 0.605 57 K N 1.136 121.444 120.400 -0.154 0.000 2.419 57 K HA 0.130 4.395 4.320 -0.091 0.000 0.246 57 K C 1.772 178.324 176.600 -0.080 0.000 1.037 57 K CA -1.251 54.979 56.287 -0.096 0.000 0.982 57 K CB 1.220 33.680 32.500 -0.068 0.000 1.283 57 K HN -0.046 8.089 8.250 -0.154 0.024 0.500 58 R N 0.033 120.500 120.500 -0.056 0.000 4.624 58 R HA -0.017 4.295 4.340 -0.046 0.000 0.214 58 R C -0.234 176.045 176.300 -0.035 0.000 2.026 58 R CA -0.057 56.017 56.100 -0.043 0.000 1.676 58 R CB -1.713 28.567 30.300 -0.033 0.000 1.291 58 R HN 0.361 8.601 8.270 -0.050 0.000 0.739 59 Q N 0.740 120.516 119.800 -0.040 0.000 2.616 59 Q HA -0.220 4.104 4.340 -0.026 0.000 0.269 59 Q C 0.118 176.106 176.000 -0.020 0.000 1.148 59 Q CA 1.391 57.177 55.803 -0.028 0.000 1.003 59 Q CB 0.812 29.533 28.738 -0.028 0.000 1.322 59 Q HN -0.240 7.878 8.270 -0.054 0.119 0.518 60 E N -0.499 119.693 120.200 -0.014 0.000 2.182 60 E HA 0.046 4.390 4.350 -0.011 0.000 0.195 60 E C 0.664 177.261 176.600 -0.006 0.000 0.933 60 E CA 0.680 57.074 56.400 -0.010 0.000 0.940 60 E CB 0.446 30.140 29.700 -0.008 0.000 0.945 60 E HN 0.143 8.495 8.360 -0.013 0.000 0.477 61 R N 1.049 121.547 120.500 -0.004 0.000 2.234 61 R HA 0.078 4.418 4.340 -0.001 0.000 0.324 61 R C -0.246 176.055 176.300 0.002 0.000 1.054 61 R CA -0.058 56.041 56.100 -0.001 0.000 0.912 61 R CB 0.223 30.522 30.300 -0.001 0.000 1.030 61 R HN 0.110 8.377 8.270 -0.005 0.000 0.455 62 R N 3.475 123.978 120.500 0.004 0.000 2.472 62 R HA 0.224 4.573 4.340 0.014 0.000 0.294 62 R C -0.873 175.433 176.300 0.010 0.000 1.243 62 R CA -0.189 55.917 56.100 0.011 0.000 1.023 62 R CB 0.141 30.448 30.300 0.013 0.000 1.157 62 R HN 0.375 8.647 8.270 0.003 0.000 0.530 63 K N 1.796 122.202 120.400 0.009 0.000 2.522 63 K HA 0.260 4.584 4.320 0.006 0.000 0.275 63 K C -1.723 174.879 176.600 0.003 0.000 1.006 63 K CA -0.654 55.637 56.287 0.005 0.000 0.890 63 K CB 2.717 35.218 32.500 0.003 0.000 1.475 63 K HN 0.107 8.363 8.250 0.010 0.000 0.441 64 Q N -0.257 119.542 119.800 -0.002 0.000 2.284 64 Q HA 0.332 4.666 4.340 -0.009 0.000 0.269 64 Q C -0.944 175.050 176.000 -0.009 0.000 1.026 64 Q CA -0.542 55.256 55.803 -0.009 0.000 0.831 64 Q CB 1.040 29.769 28.738 -0.016 0.000 1.322 64 Q HN 0.156 8.425 8.270 -0.002 0.000 0.419 65 L N -0.663 120.554 121.223 -0.010 0.000 2.476 65 L HA 0.280 4.617 4.340 -0.005 0.000 0.264 65 L C -0.528 176.337 176.870 -0.009 0.000 1.224 65 L CA -0.359 54.476 54.840 -0.008 0.000 0.821 65 L CB 0.345 42.400 42.059 -0.006 0.000 1.101 65 L HN 0.384 8.608 8.230 -0.011 0.000 0.488 66 L N -0.180 121.039 121.223 -0.005 0.000 2.332 66 L HA 0.286 4.621 4.340 -0.009 0.000 0.269 66 L C 0.222 177.090 176.870 -0.002 0.000 1.016 66 L CA -0.497 54.340 54.840 -0.005 0.000 0.809 66 L CB 1.154 43.212 42.059 -0.001 0.000 1.280 66 L HN 0.013 8.241 8.230 -0.003 0.000 0.447 67 S N 1.616 117.316 115.700 -0.001 0.000 2.406 67 S HA 0.191 4.663 4.470 0.004 0.000 0.224 67 S C -0.944 173.663 174.600 0.011 0.000 1.426 67 S CA -0.483 57.719 58.200 0.003 0.000 1.179 67 S CB -0.507 62.694 63.200 0.000 0.000 1.042 67 S HN 0.094 8.402 8.310 -0.002 0.000 0.479 68 K N 4.868 125.277 120.400 0.014 0.000 2.591 68 K HA -0.227 4.107 4.320 0.023 0.000 0.280 68 K C -1.382 175.237 176.600 0.031 0.000 0.964 68 K CA 1.241 57.541 56.287 0.023 0.000 1.014 68 K CB 0.536 33.050 32.500 0.022 0.000 0.877 68 K HN 0.334 8.591 8.250 0.011 0.000 0.502 69 Q N 1.478 121.305 119.800 0.045 0.000 2.268 69 Q HA 0.085 4.460 4.340 0.058 0.000 0.266 69 Q C -0.998 175.064 176.000 0.104 0.000 1.006 69 Q CA -0.305 55.536 55.803 0.064 0.000 0.824 69 Q CB 0.980 29.752 28.738 0.056 0.000 1.306 69 Q HN 0.311 8.609 8.270 0.047 0.000 0.424 70 K N 4.221 124.692 120.400 0.119 0.000 2.245 70 K HA 0.415 4.852 4.320 0.195 0.000 0.234 70 K C -1.111 175.647 176.600 0.263 0.000 1.021 70 K CA -0.581 55.803 56.287 0.160 0.000 0.898 70 K CB 1.510 34.057 32.500 0.078 0.000 1.163 70 K HN 0.267 8.573 8.250 0.094 0.000 0.459 71 Y N -3.755 116.581 120.300 0.061 0.000 2.677 71 Y HA 0.280 4.890 4.550 0.099 0.000 0.334 71 Y C -1.965 173.987 175.900 0.085 0.000 1.196 71 Y CA -0.590 57.568 58.100 0.097 0.000 1.059 71 Y CB 1.099 39.643 38.460 0.139 0.000 1.315 71 Y HN -0.225 8.121 8.280 0.110 0.000 0.455 72 A N 1.298 124.077 122.820 -0.069 0.000 2.312 72 A HA 0.419 4.549 4.320 -0.317 0.000 0.328 72 A C -0.615 176.902 177.584 -0.112 0.000 1.158 72 A CA -0.962 50.969 52.037 -0.177 0.000 0.821 72 A CB 1.753 20.742 19.000 -0.018 0.000 1.170 72 A HN 0.462 8.759 8.150 0.243 0.000 0.490 73 D N 1.684 121.998 120.400 -0.144 0.000 2.414 73 D HA -0.121 4.622 4.640 0.173 0.000 0.237 73 D C 0.442 176.797 176.300 0.091 0.000 0.975 73 D CA 0.014 54.028 54.000 0.023 0.000 0.917 73 D CB 0.538 41.320 40.800 -0.031 0.000 1.061 73 D HN 0.210 8.472 8.370 -0.180 0.000 0.480 74 G N 0.744 109.574 108.800 0.050 0.000 3.284 74 G HA2 -0.231 3.764 3.960 0.059 0.000 0.665 74 G HA3 -0.231 3.792 3.960 0.105 0.000 0.665 74 G C -0.124 174.835 174.900 0.098 0.000 0.894 74 G CA -0.668 44.481 45.100 0.080 0.000 0.838 74 G HN -0.281 8.012 8.290 0.006 0.000 0.501 75 A N 4.249 127.124 122.820 0.092 0.000 1.851 75 A HA -0.213 4.139 4.320 0.053 0.000 0.216 75 A C 0.427 178.077 177.584 0.109 0.000 1.195 75 A CA 1.203 53.289 52.037 0.083 0.000 0.622 75 A CB 0.129 19.174 19.000 0.076 0.000 0.831 75 A HN -0.039 8.160 8.150 0.081 0.000 0.444 76 F N 0.658 120.623 119.950 0.024 0.000 2.543 76 F HA -0.161 4.380 4.527 0.023 0.000 0.375 76 F C -0.802 175.022 175.800 0.039 0.000 1.075 76 F CA -1.407 56.608 58.000 0.026 0.000 1.225 76 F CB 0.931 39.943 39.000 0.021 0.000 1.099 76 F HN -0.510 7.962 8.300 0.287 0.000 0.561 77 A N 7.467 130.300 122.820 0.023 0.000 2.519 77 A HA -0.299 4.077 4.320 0.095 0.000 0.275 77 A C -1.218 176.556 177.584 0.316 0.000 1.082 77 A CA 1.196 53.305 52.037 0.121 0.000 0.841 77 A CB -0.569 18.422 19.000 -0.015 0.000 0.984 77 A HN 0.313 8.221 8.150 -0.404 0.000 0.531 78 D N 2.821 123.376 120.400 0.259 0.000 2.685 78 D HA 0.005 4.783 4.640 0.229 0.000 0.236 78 D C -1.792 174.675 176.300 0.279 0.000 1.233 78 D CA -0.024 54.121 54.000 0.242 0.000 0.760 78 D CB 3.447 44.366 40.800 0.198 0.000 1.410 78 D HN -0.101 8.401 8.370 0.221 0.000 0.439 79 F N 3.006 123.007 119.950 0.086 0.000 2.617 79 F HA 0.335 4.926 4.527 0.108 0.000 0.325 79 F C -1.982 173.857 175.800 0.065 0.000 1.179 79 F CA -0.142 57.909 58.000 0.086 0.000 0.965 79 F CB 2.036 41.082 39.000 0.076 0.000 1.232 79 F HN 0.090 8.530 8.300 0.233 0.000 0.461 80 K N 6.736 126.844 120.400 -0.486 0.000 2.464 80 K HA 0.318 4.188 4.320 -0.749 0.000 0.253 80 K C 0.431 176.777 176.600 -0.423 0.000 0.933 80 K CA -0.915 55.049 56.287 -0.538 0.000 0.801 80 K CB 2.735 35.101 32.500 -0.224 0.000 1.271 80 K HN 0.041 8.211 8.250 -0.133 0.000 0.430 81 Q N 2.028 121.602 119.800 -0.377 0.000 2.062 81 Q HA -0.375 3.903 4.340 -0.103 0.000 0.209 81 Q C 0.629 176.592 176.000 -0.061 0.000 0.996 81 Q CA 2.231 57.940 55.803 -0.156 0.000 0.859 81 Q CB 0.203 28.877 28.738 -0.107 0.000 0.920 81 Q HN 0.459 8.480 8.270 -0.415 0.000 0.415 82 E N -1.410 118.747 120.200 -0.073 0.000 2.238 82 E HA -0.206 4.118 4.350 -0.043 0.000 0.219 82 E C -1.003 175.589 176.600 -0.014 0.000 1.275 82 E CA 0.065 56.441 56.400 -0.039 0.000 0.714 82 E CB -1.487 28.194 29.700 -0.031 0.000 1.154 82 E HN 0.099 8.397 8.360 -0.103 0.000 0.363 83 S N -2.934 112.759 115.700 -0.012 0.000 3.116 83 S HA -0.254 4.225 4.470 0.017 0.000 0.367 83 S C 0.817 175.418 174.600 0.001 0.000 1.202 83 S CA 0.990 59.192 58.200 0.002 0.000 1.018 83 S CB 0.342 63.541 63.200 -0.002 0.000 0.726 83 S HN -0.284 8.007 8.310 -0.024 0.005 0.506 84 G N 3.726 112.531 108.800 0.008 0.000 2.527 84 G HA2 0.012 3.970 3.960 -0.003 0.000 0.279 84 G HA3 0.012 3.975 3.960 0.005 0.000 0.279 84 G C -1.821 173.080 174.900 0.000 0.000 1.374 84 G CA -1.074 44.027 45.100 0.003 0.000 1.053 84 G HN 0.216 8.517 8.290 0.019 0.000 0.539 85 P HA 0.043 4.461 4.420 -0.003 0.000 0.271 85 P C -0.350 176.951 177.300 0.001 0.000 1.216 85 P CA -0.124 62.975 63.100 -0.002 0.000 0.771 85 P CB 0.670 32.368 31.700 -0.003 0.000 0.864 86 S N 4.107 119.808 115.700 0.000 0.000 2.962 86 S HA -0.044 4.428 4.470 0.003 0.000 0.320 86 S C 0.896 175.498 174.600 0.002 0.000 1.186 86 S CA -0.175 58.026 58.200 0.002 0.000 1.180 86 S CB -0.596 62.604 63.200 0.001 0.000 1.491 86 S HN 0.082 8.391 8.310 -0.001 0.000 0.556 87 S N 5.069 120.772 115.700 0.004 0.000 2.399 87 S HA -0.306 4.165 4.470 0.003 0.000 0.235 87 S C 0.403 175.005 174.600 0.003 0.000 1.063 87 S CA 1.629 59.831 58.200 0.004 0.000 1.070 87 S CB 0.404 63.607 63.200 0.005 0.000 0.904 87 S HN 0.164 8.477 8.310 0.005 0.000 0.456 88 G N 0.000 108.802 108.800 0.004 0.000 5.446 88 G HA2 0.000 nan 3.960 nan 0.000 0.244 88 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 88 G CA 0.000 45.102 45.100 0.003 0.000 0.502 88 G HN 0.000 8.283 8.290 0.004 0.010 0.925