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 2dnf_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGRKP LQEPCTIFLI ANGDLINPAS RLLIPRKTLN QWDHVLQMVT DATA SEQUENCE EKITLRSGAV HRLYTLEGKL VESGAELENG QFYVAVGRDK FKKLPYGELL DATA SEQUENCE FDSGPSSG 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 3.952 3.960 -0.014 0.000 0.244 1 G C 0.000 174.892 174.900 -0.013 0.000 0.946 1 G CA 0.000 45.092 45.100 -0.013 0.000 0.502 2 S N 3.238 118.931 115.700 -0.011 0.000 2.519 2 S HA 0.018 4.481 4.470 -0.012 0.000 0.320 2 S C 0.147 174.741 174.600 -0.010 0.000 1.179 2 S CA 0.082 58.276 58.200 -0.011 0.000 1.173 2 S CB 0.225 63.420 63.200 -0.009 0.000 1.224 2 S HN -0.110 8.194 8.310 -0.011 0.000 0.542 3 S N 8.377 124.071 115.700 -0.010 0.000 2.701 3 S HA 0.119 4.585 4.470 -0.008 0.000 0.317 3 S C 0.726 175.321 174.600 -0.008 0.000 1.149 3 S CA -0.126 58.068 58.200 -0.009 0.000 1.052 3 S CB -0.053 63.140 63.200 -0.011 0.000 1.257 3 S HN 0.008 8.311 8.310 -0.012 0.000 0.532 4 G N 3.691 112.487 108.800 -0.007 0.000 2.481 4 G HA2 0.075 4.031 3.960 -0.006 0.000 0.251 4 G HA3 0.075 4.032 3.960 -0.005 0.000 0.251 4 G C -0.665 174.232 174.900 -0.005 0.000 1.492 4 G CA -0.415 44.682 45.100 -0.006 0.000 1.060 4 G HN -0.358 7.929 8.290 -0.007 0.000 0.553 5 S N -0.804 114.893 115.700 -0.004 0.000 2.582 5 S HA 0.107 4.575 4.470 -0.004 0.000 0.249 5 S C -0.754 173.844 174.600 -0.003 0.000 1.072 5 S CA 0.137 58.335 58.200 -0.004 0.000 1.115 5 S CB -0.083 63.115 63.200 -0.003 0.000 0.790 5 S HN -0.018 8.289 8.310 -0.004 0.000 0.459 6 S N 0.404 116.102 115.700 -0.004 0.000 2.585 6 S HA 0.173 4.641 4.470 -0.003 0.000 0.277 6 S C 0.825 175.423 174.600 -0.003 0.000 1.241 6 S CA -0.735 57.463 58.200 -0.003 0.000 1.041 6 S CB 1.728 64.926 63.200 -0.004 0.000 0.987 6 S HN -0.697 7.506 8.310 -0.004 0.104 0.512 7 G N 1.466 110.264 108.800 -0.003 0.000 2.752 7 G HA2 -0.179 3.780 3.960 -0.003 0.000 0.209 7 G HA3 -0.179 3.780 3.960 -0.003 0.000 0.209 7 G C -0.801 174.097 174.900 -0.003 0.000 1.392 7 G CA -0.122 44.976 45.100 -0.003 0.000 0.873 7 G HN 0.405 8.694 8.290 -0.003 0.000 0.586 8 R N 0.556 121.054 120.500 -0.003 0.000 2.504 8 R HA -0.143 4.195 4.340 -0.003 0.000 0.291 8 R C -0.296 176.002 176.300 -0.004 0.000 0.974 8 R CA 0.037 56.135 56.100 -0.003 0.000 1.077 8 R CB 0.243 30.541 30.300 -0.003 0.000 0.926 8 R HN -0.147 8.122 8.270 -0.003 0.000 0.407 9 K N 3.722 124.120 120.400 -0.004 0.000 2.098 9 K HA 0.257 4.574 4.320 -0.005 0.000 0.257 9 K C -0.464 176.134 176.600 -0.004 0.000 0.999 9 K CA -1.868 54.416 56.287 -0.004 0.000 0.924 9 K CB 0.010 32.507 32.500 -0.005 0.000 1.028 9 K HN 0.143 8.390 8.250 -0.004 0.000 0.466 10 P HA 0.074 4.492 4.420 -0.004 0.000 0.282 10 P C -0.894 176.403 177.300 -0.004 0.000 1.286 10 P CA -0.760 62.338 63.100 -0.004 0.000 0.777 10 P CB 0.630 32.327 31.700 -0.004 0.000 1.184 11 L N -0.492 120.729 121.223 -0.003 0.000 2.698 11 L HA -0.175 4.164 4.340 -0.003 0.000 0.272 11 L C 0.007 176.875 176.870 -0.004 0.000 1.154 11 L CA 1.074 55.912 54.840 -0.003 0.000 0.964 11 L CB -1.143 40.915 42.059 -0.002 0.000 1.272 11 L HN -0.021 8.207 8.230 -0.003 0.000 0.483 12 Q N 3.608 123.405 119.800 -0.005 0.000 2.907 12 Q HA 0.184 4.521 4.340 -0.005 0.000 0.262 12 Q C -0.798 175.198 176.000 -0.007 0.000 0.997 12 Q CA -1.437 54.362 55.803 -0.006 0.000 0.797 12 Q CB -0.093 28.641 28.738 -0.007 0.000 1.228 12 Q HN 0.152 8.420 8.270 -0.005 0.000 0.466 13 E N 3.551 123.748 120.200 -0.005 0.000 2.384 13 E HA 0.082 4.427 4.350 -0.008 0.000 0.266 13 E C -0.948 175.647 176.600 -0.010 0.000 1.012 13 E CA -2.115 54.281 56.400 -0.006 0.000 0.901 13 E CB 0.390 30.088 29.700 -0.003 0.000 0.967 13 E HN -0.015 8.342 8.360 -0.004 0.000 0.435 14 P HA 0.009 4.416 4.420 -0.021 0.000 0.274 14 P C -1.030 176.256 177.300 -0.023 0.000 1.260 14 P CA -0.443 62.643 63.100 -0.022 0.000 0.793 14 P CB 1.016 32.699 31.700 -0.029 0.000 1.048 15 C N 0.084 119.364 119.300 -0.033 0.000 2.396 15 C HA 0.203 4.649 4.460 -0.022 0.000 0.321 15 C C -1.218 173.732 174.990 -0.068 0.000 1.233 15 C CA -0.503 58.494 59.018 -0.034 0.000 1.440 15 C CB 3.403 31.130 27.740 -0.023 0.000 2.110 15 C HN 0.009 8.216 8.230 -0.038 0.000 0.473 16 T N 8.772 123.279 114.554 -0.077 0.000 2.832 16 T HA 0.346 4.726 4.350 -0.188 -0.142 0.313 16 T C -0.785 173.801 174.700 -0.190 0.000 1.035 16 T CA 0.611 62.614 62.100 -0.162 0.000 0.950 16 T CB -0.218 68.546 68.868 -0.173 0.000 0.984 16 T HN 0.632 8.845 8.240 -0.045 0.000 0.486 17 I N 0.882 121.323 120.570 -0.216 0.000 2.648 17 I HA 0.612 4.881 4.170 0.012 -0.092 0.304 17 I C -2.369 173.576 176.117 -0.285 0.000 1.009 17 I CA -2.256 58.972 61.300 -0.119 0.000 1.114 17 I CB 3.462 41.434 38.000 -0.046 0.000 1.293 17 I HN 0.539 8.621 8.210 -0.214 0.000 0.449 18 F N 1.923 121.771 119.950 -0.171 0.000 2.399 18 F HA 0.499 5.138 4.527 -0.149 -0.202 0.334 18 F C -0.517 175.292 175.800 0.015 0.000 1.097 18 F CA -1.436 56.441 58.000 -0.205 0.000 1.076 18 F CB 1.850 40.444 39.000 -0.677 0.000 1.162 18 F HN 0.472 8.917 8.300 0.242 0.000 0.495 19 L N 0.032 121.367 121.223 0.186 0.000 2.322 19 L HA 0.522 5.119 4.340 0.207 -0.133 0.269 19 L C -0.734 176.239 176.870 0.172 0.000 1.012 19 L CA -1.455 53.484 54.840 0.164 0.000 0.815 19 L CB 2.943 45.046 42.059 0.073 0.000 1.295 19 L HN 0.456 8.648 8.230 0.136 0.119 0.438 20 I N -2.668 117.971 120.570 0.115 0.000 2.644 20 I HA 0.152 4.390 4.170 0.112 0.000 0.291 20 I C -1.588 174.559 176.117 0.051 0.000 1.180 20 I CA -0.983 60.360 61.300 0.071 0.000 1.040 20 I CB 4.443 42.427 38.000 -0.028 0.000 1.255 20 I HN -0.496 7.780 8.210 0.109 0.000 0.422 21 A N 5.828 128.699 122.820 0.085 0.000 2.492 21 A HA -0.083 4.286 4.320 0.081 0.000 0.254 21 A C -0.904 176.749 177.584 0.114 0.000 1.091 21 A CA 0.198 52.288 52.037 0.089 0.000 0.768 21 A CB 0.265 19.314 19.000 0.081 0.000 1.028 21 A HN 0.687 8.896 8.150 0.097 0.000 0.498 22 N N 4.647 123.406 118.700 0.099 0.000 2.468 22 N HA -0.357 4.474 4.740 0.152 0.000 0.265 22 N C 1.271 176.825 175.510 0.073 0.000 1.199 22 N CA 0.464 53.574 53.050 0.100 0.000 0.928 22 N CB 0.567 39.096 38.487 0.070 0.000 1.059 22 N HN -0.447 7.989 8.380 0.093 0.000 0.467 23 G N 5.387 114.229 108.800 0.072 0.000 2.159 23 G HA2 -0.469 3.466 3.960 -0.041 0.000 0.256 23 G HA3 -0.469 3.486 3.960 -0.007 0.000 0.256 23 G C -1.093 173.823 174.900 0.026 0.000 0.977 23 G CA 0.361 45.465 45.100 0.007 0.000 0.652 23 G HN 0.134 8.505 8.290 0.135 0.000 0.531 24 D N 1.101 121.554 120.400 0.088 0.000 2.381 24 D HA 0.269 4.931 4.640 0.038 0.000 0.235 24 D C -0.863 175.485 176.300 0.080 0.000 1.068 24 D CA -0.831 53.214 54.000 0.075 0.000 0.832 24 D CB 1.028 41.882 40.800 0.090 0.000 1.101 24 D HN -0.516 7.892 8.370 0.160 0.058 0.515 25 L N 3.884 125.116 121.223 0.016 0.000 3.110 25 L HA 0.301 4.641 4.340 0.001 0.000 0.266 25 L C -0.840 176.030 176.870 -0.000 0.000 1.257 25 L CA -0.899 53.932 54.840 -0.015 0.000 1.038 25 L CB 0.032 42.044 42.059 -0.078 0.000 1.395 25 L HN 0.383 8.615 8.230 0.004 0.000 0.566 26 I N -4.367 116.216 120.570 0.022 0.000 4.197 26 I HA 0.042 4.217 4.170 0.010 0.000 0.307 26 I C -0.064 176.072 176.117 0.032 0.000 1.236 26 I CA -0.210 61.101 61.300 0.019 0.000 1.321 26 I CB 1.583 39.592 38.000 0.015 0.000 1.309 26 I HN -0.450 7.713 8.210 0.037 0.070 0.450 27 N N 0.735 119.463 118.700 0.048 0.000 2.473 27 N HA 0.395 5.163 4.740 0.046 0.000 0.291 27 N C -2.179 173.377 175.510 0.076 0.000 1.083 27 N CA -1.295 51.789 53.050 0.056 0.000 0.951 27 N CB 1.120 39.641 38.487 0.058 0.000 1.164 27 N HN -0.583 7.975 8.380 0.054 -0.146 0.480 28 P HA 0.123 4.587 4.420 0.073 0.000 0.296 28 P C -1.135 176.247 177.300 0.136 0.000 1.295 28 P CA -0.509 62.643 63.100 0.087 0.000 0.754 28 P CB 0.718 32.461 31.700 0.071 0.000 1.311 29 A N -2.264 120.673 122.820 0.195 0.000 2.239 29 A HA 0.286 4.864 4.320 0.239 -0.115 0.303 29 A C -0.152 177.590 177.584 0.264 0.000 1.114 29 A CA -1.224 50.987 52.037 0.291 0.000 0.871 29 A CB 1.803 21.121 19.000 0.530 0.000 1.201 29 A HN 0.068 8.325 8.150 0.177 0.000 0.506 30 S N -0.844 115.010 115.700 0.255 0.000 2.789 30 S HA 0.143 4.690 4.470 0.129 0.000 0.286 30 S C -1.516 173.069 174.600 -0.026 0.000 1.153 30 S CA -0.649 57.624 58.200 0.123 0.000 1.084 30 S CB 1.835 65.069 63.200 0.056 0.000 1.036 30 S HN 0.040 8.595 8.310 0.284 -0.075 0.484 31 R N 8.955 129.343 120.500 -0.186 0.000 2.402 31 R HA -0.155 3.432 4.340 -1.439 -0.110 0.331 31 R C -1.682 174.358 176.300 -0.434 0.000 1.040 31 R CA 0.794 56.425 56.100 -0.782 0.000 0.980 31 R CB -0.094 29.725 30.300 -0.801 0.000 0.967 31 R HN 0.515 8.784 8.270 -0.002 0.000 0.440 32 L N 6.761 127.743 121.223 -0.402 0.000 2.362 32 L HA 0.415 4.634 4.340 -0.201 0.000 0.271 32 L C -2.507 174.226 176.870 -0.228 0.000 1.002 32 L CA -1.420 53.276 54.840 -0.239 0.000 0.818 32 L CB 3.867 45.828 42.059 -0.162 0.000 1.298 32 L HN 0.747 8.578 8.230 -0.492 0.104 0.420 33 L N 4.209 125.334 121.223 -0.165 0.000 2.317 33 L HA 0.667 5.111 4.340 -0.144 -0.190 0.281 33 L C -0.739 176.071 176.870 -0.099 0.000 1.024 33 L CA -1.435 53.327 54.840 -0.131 0.000 0.810 33 L CB 2.263 44.258 42.059 -0.107 0.000 1.240 33 L HN 0.049 8.193 8.230 -0.144 0.000 0.427 34 I N 4.133 124.653 120.570 -0.083 0.000 2.410 34 I HA 0.494 4.626 4.170 -0.064 0.000 0.286 34 I C -2.186 173.906 176.117 -0.040 0.000 1.009 34 I CA -3.426 57.837 61.300 -0.063 0.000 1.111 34 I CB 2.240 40.203 38.000 -0.063 0.000 1.262 34 I HN 0.592 8.751 8.210 -0.084 0.000 0.443 35 P HA 0.303 4.710 4.420 -0.022 0.000 0.272 35 P C 0.284 177.578 177.300 -0.010 0.000 1.223 35 P CA -0.684 62.405 63.100 -0.019 0.000 0.784 35 P CB 1.261 32.952 31.700 -0.014 0.000 0.923 36 R N 4.308 124.803 120.500 -0.009 0.000 2.127 36 R HA -0.481 3.856 4.340 -0.006 0.000 0.238 36 R C 1.678 177.975 176.300 -0.006 0.000 1.134 36 R CA 3.355 59.451 56.100 -0.007 0.000 0.975 36 R CB -0.372 29.923 30.300 -0.008 0.000 0.865 36 R HN 0.756 9.020 8.270 -0.011 0.000 0.447 37 K N -4.631 115.768 120.400 -0.002 0.000 2.209 37 K HA -0.201 4.116 4.320 -0.007 0.000 0.204 37 K C 1.285 177.889 176.600 0.006 0.000 1.048 37 K CA 2.722 59.011 56.287 0.003 0.000 0.940 37 K CB -1.278 31.231 32.500 0.014 0.000 0.729 37 K HN 0.165 8.392 8.250 -0.002 0.022 0.451 38 T N 0.583 115.149 114.554 0.020 0.000 3.039 38 T HA 0.029 4.410 4.350 0.051 0.000 0.250 38 T C 1.252 175.957 174.700 0.008 0.000 1.052 38 T CA 2.609 64.733 62.100 0.039 0.000 1.125 38 T CB 1.200 70.105 68.868 0.062 0.000 0.908 38 T HN -0.583 7.516 8.240 0.013 0.148 0.473 39 L N 1.780 123.011 121.223 0.013 0.000 2.051 39 L HA -0.475 3.905 4.340 0.067 0.000 0.214 39 L C 1.348 178.246 176.870 0.048 0.000 1.076 39 L CA 3.810 58.673 54.840 0.039 0.000 0.758 39 L CB -0.345 41.726 42.059 0.020 0.000 0.890 39 L HN 0.475 8.528 8.230 0.006 0.181 0.433 40 N N -3.010 115.689 118.700 -0.001 0.000 2.104 40 N HA -0.328 4.409 4.740 -0.005 0.000 0.190 40 N C 0.852 176.347 175.510 -0.024 0.000 1.024 40 N CA 2.046 55.085 53.050 -0.018 0.000 0.853 40 N CB -0.090 38.371 38.487 -0.044 0.000 1.008 40 N HN -0.704 7.663 8.380 -0.013 0.005 0.424 41 Q N 0.806 120.548 119.800 -0.097 0.000 2.441 41 Q HA 0.051 4.329 4.340 -0.104 0.000 0.234 41 Q C -0.078 175.931 176.000 0.015 0.000 1.078 41 Q CA -1.791 53.909 55.803 -0.172 0.000 0.907 41 Q CB -1.274 27.035 28.738 -0.715 0.000 1.269 41 Q HN -0.429 7.666 8.270 -0.117 0.104 0.502 42 W N 7.367 128.612 121.300 -0.092 0.000 2.321 42 W HA -0.453 4.172 4.660 -0.057 0.000 0.306 42 W C 0.507 177.019 176.519 -0.012 0.000 1.217 42 W CA 3.684 60.998 57.345 -0.052 0.000 1.257 42 W CB 0.391 29.821 29.460 -0.050 0.000 1.145 42 W HN -0.036 8.293 8.180 0.247 0.000 0.509 43 D N -1.492 118.918 120.400 0.016 0.000 2.123 43 D HA -0.445 4.099 4.640 -0.160 0.000 0.196 43 D C 1.686 177.970 176.300 -0.026 0.000 0.992 43 D CA 3.543 57.517 54.000 -0.044 0.000 0.833 43 D CB -0.336 40.512 40.800 0.081 0.000 0.954 43 D HN 0.510 8.950 8.370 0.129 0.007 0.455 44 H N -1.305 117.679 119.070 -0.143 0.000 2.421 44 H HA -0.220 4.260 4.556 -0.127 0.000 0.298 44 H C 2.747 177.951 175.328 -0.205 0.000 1.087 44 H CA 1.840 57.805 56.048 -0.139 0.000 1.330 44 H CB 0.293 30.006 29.762 -0.082 0.000 1.388 44 H HN -0.457 7.809 8.280 0.156 0.108 0.526 45 V N 0.577 120.391 119.914 -0.168 0.000 2.261 45 V HA -0.459 3.544 4.120 -0.196 0.000 0.246 45 V C 1.742 177.597 176.094 -0.398 0.000 1.047 45 V CA 4.307 66.413 62.300 -0.323 0.000 1.015 45 V CB 0.070 31.573 31.823 -0.535 0.000 0.642 45 V HN -0.672 7.291 8.190 -0.161 0.131 0.446 46 L N -1.812 119.084 121.223 -0.544 0.000 2.079 46 L HA -0.373 3.726 4.340 -0.401 0.000 0.210 46 L C 2.506 179.223 176.870 -0.256 0.000 1.081 46 L CA 2.529 57.119 54.840 -0.417 0.000 0.752 46 L CB -2.126 39.673 42.059 -0.433 0.000 0.896 46 L HN -0.567 7.244 8.230 -0.699 0.000 0.433 47 Q N -1.811 117.856 119.800 -0.223 0.000 2.226 47 Q HA -0.250 3.992 4.340 -0.164 0.000 0.204 47 Q C 1.923 177.835 176.000 -0.147 0.000 0.975 47 Q CA 2.369 58.069 55.803 -0.172 0.000 0.866 47 Q CB -0.427 28.207 28.738 -0.173 0.000 0.915 47 Q HN -0.454 7.578 8.270 -0.233 0.097 0.440 48 M N -2.585 116.923 119.600 -0.152 0.000 2.447 48 M HA -0.125 4.421 4.480 -0.108 -0.131 0.266 48 M C 1.883 178.113 176.300 -0.117 0.000 1.120 48 M CA 3.024 58.250 55.300 -0.124 0.000 1.166 48 M CB 0.871 33.401 32.600 -0.117 0.000 1.349 48 M HN -0.467 7.559 8.290 -0.178 0.158 0.463 49 V N 0.822 120.650 119.914 -0.143 0.000 2.392 49 V HA -0.571 3.489 4.120 -0.100 0.000 0.249 49 V C 1.935 177.985 176.094 -0.074 0.000 1.059 49 V CA 4.934 67.166 62.300 -0.114 0.000 1.051 49 V CB -0.614 31.124 31.823 -0.142 0.000 0.658 49 V HN 0.613 8.585 8.190 -0.185 0.106 0.455 50 T N 1.253 115.758 114.554 -0.081 0.000 2.746 50 T HA -0.228 4.318 4.350 -0.028 -0.213 0.267 50 T C 1.633 176.308 174.700 -0.041 0.000 1.039 50 T CA 3.404 65.473 62.100 -0.051 0.000 1.142 50 T CB -0.417 68.412 68.868 -0.064 0.000 0.866 50 T HN -0.441 7.718 8.240 -0.111 0.014 0.444 51 E N -2.923 117.244 120.200 -0.055 0.000 2.171 51 E HA -0.332 3.994 4.350 -0.040 0.000 0.197 51 E C 0.474 177.055 176.600 -0.033 0.000 0.997 51 E CA 2.361 58.733 56.400 -0.046 0.000 0.810 51 E CB -0.327 29.339 29.700 -0.056 0.000 0.738 51 E HN -0.258 7.971 8.360 -0.072 0.088 0.467 52 K N -5.303 115.078 120.400 -0.033 0.000 2.214 52 K HA 0.013 4.323 4.320 -0.017 0.000 0.201 52 K C 0.570 177.171 176.600 0.001 0.000 1.049 52 K CA 0.064 56.340 56.287 -0.019 0.000 0.978 52 K CB 1.463 33.945 32.500 -0.030 0.000 0.842 52 K HN -0.600 7.485 8.250 -0.043 0.140 0.474 53 I N 0.634 121.206 120.570 0.003 0.000 2.555 53 I HA 0.185 4.373 4.170 0.030 0.000 0.275 53 I C -1.804 174.326 176.117 0.021 0.000 1.082 53 I CA -2.231 59.083 61.300 0.024 0.000 1.167 53 I CB -1.410 36.614 38.000 0.040 0.000 1.312 53 I HN 0.332 8.364 8.210 -0.011 0.171 0.493 54 T N 9.378 123.944 114.554 0.019 0.000 2.782 54 T HA 0.083 4.443 4.350 0.016 0.000 0.298 54 T C -0.533 174.186 174.700 0.032 0.000 0.944 54 T CA 0.155 62.266 62.100 0.019 0.000 1.001 54 T CB -0.291 68.583 68.868 0.010 0.000 0.932 54 T HN 0.166 8.417 8.240 0.018 0.000 0.524 55 L N 5.772 127.022 121.223 0.045 0.000 2.456 55 L HA 0.019 4.387 4.340 0.048 0.000 0.272 55 L C 1.983 178.878 176.870 0.042 0.000 1.189 55 L CA 0.002 54.873 54.840 0.051 0.000 0.846 55 L CB 0.280 42.382 42.059 0.071 0.000 1.111 55 L HN -0.021 8.239 8.230 0.049 0.000 0.475 56 R N 3.709 124.229 120.500 0.034 0.000 2.159 56 R HA -0.350 4.004 4.340 0.024 0.000 0.237 56 R C 0.614 176.930 176.300 0.028 0.000 1.131 56 R CA 2.586 58.702 56.100 0.026 0.000 0.982 56 R CB -0.592 29.720 30.300 0.020 0.000 0.868 56 R HN 0.720 9.010 8.270 0.034 0.000 0.453 57 S N -3.215 112.506 115.700 0.034 0.000 2.481 57 S HA -0.105 4.380 4.470 0.025 0.000 0.231 57 S C 0.333 174.967 174.600 0.056 0.000 0.996 57 S CA 0.672 58.893 58.200 0.035 0.000 0.942 57 S CB -0.077 63.137 63.200 0.024 0.000 0.768 57 S HN -0.192 8.108 8.310 0.037 0.032 0.520 58 G N 1.324 110.164 108.800 0.067 0.000 2.011 58 G HA2 -0.167 3.823 3.960 0.050 0.000 0.054 58 G HA3 -0.167 3.854 3.960 0.102 0.000 0.054 58 G C -2.415 172.532 174.900 0.078 0.000 0.853 58 G CA -0.194 44.952 45.100 0.076 0.000 1.135 58 G HN -0.313 7.829 8.290 0.059 0.184 0.372 59 A N 0.367 123.256 122.820 0.114 0.000 2.347 59 A HA 0.338 4.674 4.320 0.027 0.000 0.301 59 A C -1.730 175.934 177.584 0.133 0.000 1.163 59 A CA -1.307 50.755 52.037 0.043 0.000 0.860 59 A CB 2.760 21.712 19.000 -0.080 0.000 1.367 59 A HN -0.132 8.133 8.150 0.192 0.000 0.461 60 V N -2.089 117.847 119.914 0.036 0.000 2.567 60 V HA -0.162 4.130 4.120 0.287 0.000 0.289 60 V C -0.717 175.400 176.094 0.037 0.000 1.049 60 V CA 1.251 63.629 62.300 0.131 0.000 0.969 60 V CB 0.721 32.565 31.823 0.035 0.000 0.995 60 V HN -0.102 8.061 8.190 -0.044 0.000 0.471 61 H N 3.480 122.580 119.070 0.051 0.000 3.205 61 H HA 0.258 4.825 4.556 0.018 0.000 0.252 61 H C -0.130 175.289 175.328 0.151 0.000 1.015 61 H CA 0.249 56.339 56.048 0.070 0.000 1.192 61 H CB 2.935 32.752 29.762 0.092 0.000 1.474 61 H HN -0.081 8.467 8.280 0.447 0.000 0.484 62 R N -3.784 116.920 120.500 0.341 0.000 2.692 62 R HA 0.335 4.966 4.340 0.484 0.000 0.269 62 R C -2.868 173.659 176.300 0.379 0.000 1.030 62 R CA -0.704 55.629 56.100 0.388 0.000 0.882 62 R CB 4.298 34.823 30.300 0.375 0.000 1.250 62 R HN -0.304 8.167 8.270 0.334 0.000 0.465 63 L N -1.319 120.110 121.223 0.344 0.000 2.322 63 L HA 0.968 5.722 4.340 0.380 -0.186 0.269 63 L C -1.101 175.835 176.870 0.111 0.000 1.012 63 L CA -1.655 53.376 54.840 0.318 0.000 0.815 63 L CB 3.552 45.810 42.059 0.332 0.000 1.295 63 L HN 0.241 8.689 8.230 0.364 0.000 0.438 64 Y N -1.193 119.249 120.300 0.237 0.000 2.433 64 Y HA 0.620 5.384 4.550 -0.021 -0.227 0.337 64 Y C 0.202 176.162 175.900 0.100 0.000 1.026 64 Y CA -1.274 56.858 58.100 0.054 0.000 1.037 64 Y CB 4.243 42.619 38.460 -0.141 0.000 1.245 64 Y HN 0.755 9.225 8.280 0.481 0.099 0.443 65 T N -0.155 114.451 114.554 0.086 0.000 2.754 65 T HA 0.200 4.452 4.350 -0.164 0.000 0.286 65 T C 1.108 175.857 174.700 0.081 0.000 0.997 65 T CA -1.070 61.001 62.100 -0.048 0.000 0.982 65 T CB 1.418 70.189 68.868 -0.161 0.000 1.027 65 T HN 0.113 8.350 8.240 -0.006 0.000 0.529 66 L N -0.994 120.271 121.223 0.070 0.000 2.362 66 L HA -0.127 4.469 4.340 0.427 0.000 0.219 66 L C 1.364 178.355 176.870 0.202 0.000 1.134 66 L CA 2.567 57.544 54.840 0.228 0.000 0.807 66 L CB -0.490 41.662 42.059 0.156 0.000 0.927 66 L HN 0.806 9.003 8.230 -0.054 0.000 0.447 67 E N -2.264 117.991 120.200 0.091 0.000 2.385 67 E HA -0.102 4.302 4.350 0.090 0.000 0.194 67 E C 0.693 177.328 176.600 0.057 0.000 1.013 67 E CA 0.817 57.258 56.400 0.068 0.000 0.866 67 E CB 0.139 29.852 29.700 0.021 0.000 0.832 67 E HN -0.578 7.748 8.360 0.032 0.054 0.500 68 G N -1.601 107.187 108.800 -0.021 0.000 2.138 68 G HA2 -0.371 3.158 3.960 -0.719 0.000 0.193 68 G HA3 -0.371 3.560 3.960 -0.049 0.000 0.193 68 G C -0.731 174.059 174.900 -0.185 0.000 0.998 68 G CA -0.205 44.765 45.100 -0.218 0.000 0.668 68 G HN -0.413 7.704 8.290 -0.013 0.166 0.516 69 K N 0.063 120.380 120.400 -0.138 0.000 2.107 69 K HA 0.137 4.394 4.320 -0.104 0.000 0.251 69 K C -1.776 174.655 176.600 -0.281 0.000 1.012 69 K CA -1.142 55.066 56.287 -0.132 0.000 0.920 69 K CB 1.795 34.248 32.500 -0.078 0.000 1.033 69 K HN -0.347 7.837 8.250 -0.111 0.000 0.478 70 L N 2.261 123.284 121.223 -0.333 0.000 2.325 70 L HA 0.614 4.478 4.340 -1.059 -0.159 0.281 70 L C -0.839 175.804 176.870 -0.378 0.000 1.004 70 L CA -1.183 53.299 54.840 -0.597 0.000 0.823 70 L CB 1.914 43.675 42.059 -0.496 0.000 1.236 70 L HN 0.157 8.258 8.230 -0.214 0.000 0.415 71 V N 7.232 126.931 119.914 -0.359 0.000 2.288 71 V HA 0.112 4.124 4.120 -0.381 -0.121 0.266 71 V C -0.292 175.419 176.094 -0.639 0.000 1.048 71 V CA -0.801 61.266 62.300 -0.389 0.000 0.842 71 V CB -0.657 31.019 31.823 -0.245 0.000 1.064 71 V HN 0.132 8.084 8.190 -0.398 0.000 0.472 72 E N 6.783 126.568 120.200 -0.691 0.000 2.371 72 E HA -0.113 3.927 4.350 -0.518 0.000 0.194 72 E C -0.811 174.778 176.600 -1.685 0.000 1.012 72 E CA 1.712 57.635 56.400 -0.794 0.000 0.860 72 E CB 0.862 30.328 29.700 -0.390 0.000 0.811 72 E HN 0.429 8.475 8.360 -0.524 0.000 0.502 73 S N -3.964 110.802 115.700 -1.558 0.000 2.720 73 S HA 0.105 3.751 4.470 -1.373 0.000 0.287 73 S C -0.325 173.741 174.600 -0.889 0.000 1.168 73 S CA -1.162 56.315 58.200 -1.205 0.000 0.832 73 S CB 3.189 66.099 63.200 -0.484 0.000 1.166 73 S HN -0.944 6.649 8.310 -1.131 0.038 0.493 74 G N -2.184 106.485 108.800 -0.217 0.000 3.332 74 G HA2 0.053 4.030 3.960 0.028 0.000 0.242 74 G HA3 0.053 4.071 3.960 0.096 0.000 0.242 74 G C -1.251 173.593 174.900 -0.094 0.000 1.276 74 G CA 0.066 45.151 45.100 -0.025 0.000 0.988 74 G HN 0.617 8.865 8.290 -0.070 0.000 0.517 75 A N -1.241 121.473 122.820 -0.177 0.000 2.063 75 A HA 0.247 4.519 4.320 -0.079 0.000 0.211 75 A C 1.143 178.665 177.584 -0.104 0.000 1.177 75 A CA 0.618 52.582 52.037 -0.122 0.000 0.759 75 A CB 0.425 19.346 19.000 -0.131 0.000 0.857 75 A HN -0.779 7.068 8.150 -0.290 0.129 0.468 76 E N -2.422 117.689 120.200 -0.148 0.000 2.478 76 E HA -0.067 4.257 4.350 -0.044 0.000 0.194 76 E C 0.253 176.862 176.600 0.015 0.000 1.045 76 E CA 0.195 56.551 56.400 -0.074 0.000 0.868 76 E CB 0.268 29.900 29.700 -0.113 0.000 0.885 76 E HN -0.487 7.728 8.360 -0.242 0.000 0.505 77 L N -0.591 120.603 121.223 -0.049 0.000 2.461 77 L HA -0.153 4.098 4.340 -0.149 0.000 0.259 77 L C 0.473 177.395 176.870 0.086 0.000 1.248 77 L CA 0.867 55.677 54.840 -0.050 0.000 0.823 77 L CB 0.567 42.565 42.059 -0.102 0.000 1.111 77 L HN -0.568 7.547 8.230 -0.098 0.056 0.516 78 E N -2.582 117.702 120.200 0.140 0.000 2.454 78 E HA 0.101 4.508 4.350 0.094 0.000 0.279 78 E C -2.004 174.667 176.600 0.119 0.000 1.029 78 E CA -1.020 55.469 56.400 0.148 0.000 0.831 78 E CB 3.226 33.050 29.700 0.207 0.000 1.405 78 E HN 0.030 8.449 8.360 0.099 0.000 0.463 79 N N 0.859 119.616 118.700 0.095 0.000 2.462 79 N HA -0.063 4.710 4.740 0.054 0.000 0.242 79 N C 0.063 175.633 175.510 0.100 0.000 1.010 79 N CA 0.407 53.501 53.050 0.073 0.000 0.939 79 N CB -0.151 38.365 38.487 0.049 0.000 1.127 79 N HN 0.299 8.733 8.380 0.090 0.000 0.509 80 G N 5.705 114.575 108.800 0.116 0.000 2.248 80 G HA2 -0.399 3.798 3.960 0.228 0.000 0.252 80 G HA3 -0.399 3.652 3.960 0.151 0.000 0.252 80 G C -1.311 173.691 174.900 0.170 0.000 1.085 80 G CA 0.164 45.366 45.100 0.170 0.000 0.845 80 G HN 0.220 8.564 8.290 0.089 0.000 0.494 81 Q N -1.652 118.273 119.800 0.208 0.000 2.378 81 Q HA 0.332 4.765 4.340 0.155 0.000 0.276 81 Q C -1.739 174.336 176.000 0.125 0.000 1.083 81 Q CA -2.469 53.445 55.803 0.186 0.000 0.856 81 Q CB 2.693 31.576 28.738 0.241 0.000 1.383 81 Q HN -0.260 8.156 8.270 0.243 0.000 0.458 82 F N -1.665 118.285 119.950 -0.001 0.000 2.450 82 F HA 0.127 4.944 4.527 0.287 -0.117 0.332 82 F C -0.231 175.419 175.800 -0.250 0.000 1.093 82 F CA -0.225 57.790 58.000 0.024 0.000 1.003 82 F CB 2.161 41.120 39.000 -0.068 0.000 1.151 82 F HN 0.069 8.469 8.300 0.166 0.000 0.474 83 Y N 0.257 120.693 120.300 0.226 0.000 2.644 83 Y HA 0.191 4.909 4.550 0.141 -0.083 0.338 83 Y C -1.126 174.815 175.900 0.067 0.000 1.119 83 Y CA -0.872 57.311 58.100 0.139 0.000 1.060 83 Y CB 4.670 43.205 38.460 0.126 0.000 1.294 83 Y HN 0.163 8.713 8.280 0.450 0.000 0.472 84 V N -0.894 119.169 119.914 0.247 0.000 2.604 84 V HA 0.190 4.478 4.120 0.018 -0.158 0.305 84 V C -1.372 174.874 176.094 0.253 0.000 1.043 84 V CA -1.491 60.885 62.300 0.126 0.000 0.888 84 V CB 4.154 35.995 31.823 0.030 0.000 0.995 84 V HN 0.856 9.150 8.190 0.361 0.112 0.429 85 A N 6.679 129.606 122.820 0.177 0.000 2.316 85 A HA 0.404 4.854 4.320 0.216 0.000 0.311 85 A C -1.592 176.119 177.584 0.212 0.000 1.339 85 A CA -1.109 51.040 52.037 0.187 0.000 0.960 85 A CB 0.354 19.422 19.000 0.113 0.000 1.152 85 A HN 0.895 9.115 8.150 0.117 0.000 0.547 86 V N 5.856 125.950 119.914 0.301 0.000 2.370 86 V HA 0.186 4.412 4.120 0.176 0.000 0.283 86 V C -0.337 175.895 176.094 0.230 0.000 1.023 86 V CA -0.831 61.626 62.300 0.261 0.000 0.857 86 V CB 2.253 34.275 31.823 0.331 0.000 0.985 86 V HN 0.265 8.677 8.190 0.369 0.000 0.443 87 G N 4.872 113.753 108.800 0.134 0.000 2.873 87 G HA2 0.174 4.300 3.960 0.278 0.000 0.170 87 G HA3 0.174 4.158 3.960 0.041 0.000 0.170 87 G C 0.155 174.935 174.900 -0.200 0.000 1.608 87 G CA -0.543 44.588 45.100 0.053 0.000 1.084 87 G HN 0.228 8.579 8.290 0.101 0.000 0.563 88 R N 0.382 120.648 120.500 -0.391 0.000 3.907 88 R HA -0.070 4.088 4.340 -0.303 0.000 0.241 88 R C -1.362 174.870 176.300 -0.113 0.000 1.784 88 R CA 0.067 55.983 56.100 -0.307 0.000 1.509 88 R CB -1.678 28.433 30.300 -0.315 0.000 1.275 88 R HN 0.370 8.427 8.270 -0.355 0.000 0.642 89 D N -1.709 118.656 120.400 -0.059 0.000 2.614 89 D HA 0.146 4.769 4.640 -0.028 0.000 0.264 89 D C -1.042 175.250 176.300 -0.013 0.000 1.092 89 D CA -1.326 52.657 54.000 -0.029 0.000 1.071 89 D CB 0.866 41.649 40.800 -0.028 0.000 1.443 89 D HN -0.565 7.654 8.370 -0.050 0.121 0.528 90 K N -1.752 118.635 120.400 -0.022 0.000 2.126 90 K HA 0.044 4.359 4.320 -0.009 0.000 0.257 90 K C -0.672 175.884 176.600 -0.073 0.000 1.007 90 K CA -1.296 54.975 56.287 -0.026 0.000 0.928 90 K CB 0.437 32.930 32.500 -0.011 0.000 1.013 90 K HN 0.034 8.269 8.250 -0.025 0.000 0.473 91 F N 2.626 122.389 119.950 -0.311 0.000 2.494 91 F HA -0.123 4.171 4.527 -0.388 0.000 0.369 91 F C 0.115 175.818 175.800 -0.160 0.000 1.098 91 F CA 0.285 58.041 58.000 -0.406 0.000 1.154 91 F CB 0.380 38.897 39.000 -0.805 0.000 1.103 91 F HN 0.179 8.453 8.300 -0.043 0.000 0.549 92 K N 10.312 130.319 120.400 -0.656 0.000 2.307 92 K HA -0.096 4.031 4.320 -0.320 0.000 0.240 92 K C -1.128 175.031 176.600 -0.736 0.000 1.214 92 K CA -1.127 54.860 56.287 -0.500 0.000 1.149 92 K CB -0.756 31.577 32.500 -0.278 0.000 1.668 92 K HN -0.133 7.962 8.250 -0.556 -0.179 0.314 93 K N 2.348 122.287 120.400 -0.768 0.000 2.272 93 K HA -0.316 3.660 4.320 -0.573 0.000 0.259 93 K C -0.786 175.654 176.600 -0.267 0.000 1.280 93 K CA 1.154 57.212 56.287 -0.382 0.000 1.275 93 K CB -0.562 32.016 32.500 0.130 0.000 0.800 93 K HN -0.357 7.541 8.250 -0.517 0.042 0.484 94 L N 6.198 127.195 121.223 -0.377 0.000 2.341 94 L HA 0.470 4.602 4.340 -0.347 0.000 0.267 94 L C -2.136 174.284 176.870 -0.750 0.000 1.009 94 L CA -3.955 50.554 54.840 -0.551 0.000 0.819 94 L CB 3.183 44.848 42.059 -0.657 0.000 1.323 94 L HN -0.707 7.337 8.230 -0.310 0.000 0.425 95 P HA 0.047 4.348 4.420 -0.199 0.000 0.268 95 P C -1.492 175.557 177.300 -0.418 0.000 1.282 95 P CA -0.054 62.844 63.100 -0.336 0.000 0.880 95 P CB -0.040 31.544 31.700 -0.194 0.000 0.971 96 Y N 3.879 124.154 120.300 -0.042 0.000 2.522 96 Y HA -0.071 4.441 4.550 -0.064 0.000 0.277 96 Y C 1.938 177.740 175.900 -0.163 0.000 1.104 96 Y CA 1.932 59.986 58.100 -0.076 0.000 1.260 96 Y CB 0.480 38.919 38.460 -0.036 0.000 1.151 96 Y HN -0.532 7.730 8.280 -0.030 0.000 0.539 97 G N -0.967 107.826 108.800 -0.011 0.000 2.516 97 G HA2 -0.387 3.425 3.960 -0.246 0.000 0.221 97 G HA3 -0.387 3.544 3.960 -0.048 0.000 0.221 97 G C 0.967 175.831 174.900 -0.061 0.000 1.107 97 G CA 2.183 47.224 45.100 -0.100 0.000 0.747 97 G HN 0.559 8.875 8.290 0.043 0.000 0.567 98 E N -0.677 119.497 120.200 -0.044 0.000 2.140 98 E HA -0.125 4.239 4.350 0.024 0.000 0.191 98 E C 1.048 177.632 176.600 -0.026 0.000 0.973 98 E CA 1.459 57.850 56.400 -0.016 0.000 0.829 98 E CB 0.018 29.700 29.700 -0.031 0.000 0.781 98 E HN 0.145 8.412 8.360 -0.052 0.063 0.466 99 L N -2.369 118.825 121.223 -0.049 0.000 2.191 99 L HA -0.311 4.017 4.340 -0.020 0.000 0.212 99 L C 1.746 178.552 176.870 -0.107 0.000 1.103 99 L CA 1.720 56.536 54.840 -0.040 0.000 0.769 99 L CB -0.191 41.878 42.059 0.016 0.000 0.908 99 L HN -0.539 7.564 8.230 -0.047 0.099 0.438 100 L N -3.788 117.284 121.223 -0.251 0.000 1.955 100 L HA -0.256 3.841 4.340 -0.405 0.000 0.213 100 L C 1.122 177.710 176.870 -0.471 0.000 1.072 100 L CA 2.441 56.980 54.840 -0.503 0.000 0.755 100 L CB -0.135 41.366 42.059 -0.930 0.000 0.888 100 L HN -0.927 7.125 8.230 -0.246 0.030 0.432 101 F N -0.853 119.034 119.950 -0.105 0.000 2.335 101 F HA -0.027 4.479 4.527 -0.036 0.000 0.365 101 F C -0.743 175.034 175.800 -0.039 0.000 1.122 101 F CA -0.959 57.007 58.000 -0.056 0.000 1.151 101 F CB -0.511 38.455 39.000 -0.057 0.000 1.282 101 F HN -0.658 7.612 8.300 -0.049 0.000 0.513 102 D N 3.462 123.921 120.400 0.099 0.000 2.622 102 D HA -0.281 4.383 4.640 0.039 0.000 0.227 102 D C -0.048 176.294 176.300 0.070 0.000 1.159 102 D CA 0.801 54.839 54.000 0.064 0.000 0.865 102 D CB 0.538 41.368 40.800 0.050 0.000 1.207 102 D HN -0.012 8.397 8.370 0.066 0.000 0.492 103 S N -0.267 115.457 115.700 0.041 0.000 2.614 103 S HA 0.046 4.535 4.470 0.031 0.000 0.275 103 S C 0.233 174.842 174.600 0.016 0.000 1.161 103 S CA -0.420 57.797 58.200 0.028 0.000 0.969 103 S CB 1.745 64.959 63.200 0.022 0.000 1.059 103 S HN -0.079 8.249 8.310 0.030 0.000 0.482 104 G N 5.606 114.414 108.800 0.012 0.000 2.115 104 G HA2 -0.134 3.832 3.960 0.009 0.000 0.244 104 G HA3 -0.134 3.829 3.960 0.005 0.000 0.244 104 G C -1.549 173.353 174.900 0.003 0.000 1.105 104 G CA -0.638 44.466 45.100 0.007 0.000 0.893 104 G HN 0.114 8.412 8.290 0.013 0.000 0.443 105 P HA 0.087 4.506 4.420 -0.003 0.000 0.272 105 P C -0.531 176.767 177.300 -0.003 0.000 1.230 105 P CA -0.942 62.157 63.100 -0.001 0.000 0.788 105 P CB 1.623 33.323 31.700 0.000 0.000 0.949 106 S N -1.004 114.692 115.700 -0.006 0.000 2.355 106 S HA -0.094 4.372 4.470 -0.006 0.000 0.216 106 S C 0.603 175.200 174.600 -0.005 0.000 1.037 106 S CA 0.802 58.998 58.200 -0.006 0.000 0.955 106 S CB 0.260 63.455 63.200 -0.009 0.000 0.877 106 S HN 0.061 8.367 8.310 -0.007 0.000 0.488 107 S N 2.540 118.236 115.700 -0.006 0.000 2.457 107 S HA -0.039 4.428 4.470 -0.005 0.000 0.294 107 S C -0.621 173.977 174.600 -0.003 0.000 1.201 107 S CA 0.336 58.532 58.200 -0.005 0.000 1.112 107 S CB -0.616 62.580 63.200 -0.006 0.000 1.018 107 S HN -0.333 7.973 8.310 -0.007 0.000 0.511 108 G N 0.000 108.798 108.800 -0.003 0.000 5.446 108 G HA2 0.000 nan 3.960 nan 0.000 0.244 108 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 108 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 108 G HN 0.000 8.288 8.290 -0.003 0.000 0.925