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 2eej_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGPKL CRLAKGENGY GFHLNAIRGL PGSFIKEVQK GGPADLAGLE DATA SEQUENCE DEDVIIEVNG VNVLDEPYEK VVDRIQSSGK NVTLLVCGKK SGPSSG 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 3.959 3.960 -0.002 0.000 0.244 1 G C 0.000 174.899 174.900 -0.002 0.000 0.946 1 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 2 S N 2.888 118.586 115.700 -0.002 0.000 2.523 2 S HA 0.240 4.709 4.470 -0.002 0.000 0.275 2 S C -0.690 173.909 174.600 -0.003 0.000 1.281 2 S CA 0.036 58.234 58.200 -0.002 0.000 1.050 2 S CB 0.572 63.770 63.200 -0.003 0.000 0.937 2 S HN -0.024 8.285 8.310 -0.002 0.000 0.492 3 S N 2.505 118.203 115.700 -0.003 0.000 2.607 3 S HA 0.260 4.729 4.470 -0.003 0.000 0.303 3 S C -0.501 174.096 174.600 -0.004 0.000 1.086 3 S CA -0.250 57.948 58.200 -0.003 0.000 0.995 3 S CB 1.282 64.481 63.200 -0.003 0.000 1.084 3 S HN 0.247 8.555 8.310 -0.003 0.000 0.507 4 G N 0.952 109.749 108.800 -0.004 0.000 2.344 4 G HA2 -0.182 3.774 3.960 -0.005 0.000 0.252 4 G HA3 -0.182 3.775 3.960 -0.005 0.000 0.252 4 G C -1.095 173.802 174.900 -0.005 0.000 1.415 4 G CA -0.543 44.554 45.100 -0.005 0.000 1.224 4 G HN 0.125 8.413 8.290 -0.004 0.000 0.616 5 S N 1.243 116.940 115.700 -0.006 0.000 2.638 5 S HA 0.321 4.787 4.470 -0.006 0.000 0.298 5 S C -0.090 174.505 174.600 -0.007 0.000 1.111 5 S CA -0.729 57.467 58.200 -0.006 0.000 1.027 5 S CB 1.658 64.855 63.200 -0.005 0.000 1.064 5 S HN -0.182 8.125 8.310 -0.006 0.000 0.525 6 S N 3.058 118.753 115.700 -0.008 0.000 2.610 6 S HA 0.199 4.662 4.470 -0.010 0.000 0.273 6 S C -0.016 174.578 174.600 -0.010 0.000 1.274 6 S CA 0.015 58.209 58.200 -0.010 0.000 1.023 6 S CB 1.047 64.241 63.200 -0.010 0.000 0.962 6 S HN 0.186 8.492 8.310 -0.007 0.000 0.523 7 G N 2.171 110.964 108.800 -0.013 0.000 2.477 7 G HA2 0.332 4.285 3.960 -0.012 0.000 0.197 7 G HA3 0.332 4.283 3.960 -0.014 0.000 0.197 7 G C -1.842 173.047 174.900 -0.017 0.000 1.860 7 G CA 0.092 45.184 45.100 -0.014 0.000 0.714 7 G HN 0.224 8.505 8.290 -0.014 0.000 0.782 8 P HA 0.077 4.481 4.420 -0.027 0.000 0.288 8 P C -1.442 175.842 177.300 -0.028 0.000 1.291 8 P CA -0.352 62.732 63.100 -0.027 0.000 0.766 8 P CB 0.798 32.479 31.700 -0.031 0.000 1.242 9 K N -1.579 118.800 120.400 -0.034 0.000 2.375 9 K HA 0.334 4.636 4.320 -0.029 0.000 0.249 9 K C -1.253 175.322 176.600 -0.042 0.000 0.942 9 K CA -1.026 55.239 56.287 -0.035 0.000 0.806 9 K CB 2.193 34.671 32.500 -0.036 0.000 1.227 9 K HN -0.049 8.177 8.250 -0.040 0.000 0.430 10 L N 3.347 124.547 121.223 -0.038 0.000 2.276 10 L HA 0.325 4.637 4.340 -0.047 0.000 0.286 10 L C -0.273 176.571 176.870 -0.043 0.000 1.024 10 L CA -0.952 53.864 54.840 -0.040 0.000 0.826 10 L CB 0.037 42.078 42.059 -0.031 0.000 1.211 10 L HN 0.243 8.454 8.230 -0.032 0.000 0.422 11 C N 4.695 123.962 119.300 -0.056 0.000 2.507 11 C HA 0.377 4.810 4.460 -0.045 0.000 0.319 11 C C -1.428 173.528 174.990 -0.056 0.000 1.208 11 C CA -1.951 57.031 59.018 -0.059 0.000 1.619 11 C CB 3.221 30.911 27.740 -0.083 0.000 2.230 11 C HN 0.212 8.403 8.230 -0.066 0.000 0.492 12 R N 3.041 123.520 120.500 -0.035 0.000 2.265 12 R HA 0.233 4.558 4.340 -0.025 0.000 0.328 12 R C -0.342 175.959 176.300 0.001 0.000 0.969 12 R CA -0.977 55.113 56.100 -0.017 0.000 0.832 12 R CB 0.421 30.720 30.300 -0.003 0.000 1.139 12 R HN 0.199 8.452 8.270 -0.029 0.000 0.457 13 L N 3.590 124.820 121.223 0.012 0.000 2.418 13 L HA 0.083 4.464 4.340 0.068 0.000 0.265 13 L C -0.321 176.650 176.870 0.169 0.000 1.143 13 L CA -0.577 54.315 54.840 0.085 0.000 0.809 13 L CB 1.455 43.555 42.059 0.069 0.000 1.124 13 L HN -0.204 8.018 8.230 -0.013 0.000 0.456 14 A N 0.346 123.288 122.820 0.204 0.000 2.411 14 A HA 0.083 4.495 4.320 0.154 0.000 0.285 14 A C -1.821 175.835 177.584 0.120 0.000 1.129 14 A CA -1.438 50.690 52.037 0.151 0.000 0.736 14 A CB 0.972 20.019 19.000 0.078 0.000 1.186 14 A HN -0.013 8.263 8.150 0.210 0.000 0.445 15 K N 6.800 127.222 120.400 0.037 0.000 2.453 15 K HA -0.265 3.834 4.320 -0.369 0.000 0.280 15 K C -0.301 176.233 176.600 -0.111 0.000 1.045 15 K CA 0.760 56.918 56.287 -0.215 0.000 1.059 15 K CB 0.374 32.666 32.500 -0.347 0.000 0.901 15 K HN -0.059 8.133 8.250 0.101 0.119 0.475 16 G N 6.139 114.876 108.800 -0.105 0.000 2.621 16 G HA2 0.268 4.202 3.960 -0.043 0.000 0.209 16 G HA3 0.268 4.212 3.960 -0.027 0.000 0.209 16 G C -0.292 174.567 174.900 -0.067 0.000 1.379 16 G CA 0.103 45.170 45.100 -0.056 0.000 0.766 16 G HN 0.288 8.496 8.290 -0.137 0.000 0.599 17 E N 0.635 120.795 120.200 -0.067 0.000 2.317 17 E HA 0.212 4.525 4.350 -0.061 0.000 0.270 17 E C -0.921 175.634 176.600 -0.074 0.000 0.885 17 E CA -0.942 55.423 56.400 -0.058 0.000 0.760 17 E CB 2.723 32.407 29.700 -0.026 0.000 1.227 17 E HN -0.116 8.208 8.360 -0.060 0.000 0.434 18 N N 1.689 120.349 118.700 -0.068 0.000 2.693 18 N HA -0.289 4.416 4.740 -0.059 0.000 0.250 18 N C -0.043 175.398 175.510 -0.116 0.000 1.033 18 N CA 0.851 53.862 53.050 -0.065 0.000 0.747 18 N CB -0.545 37.928 38.487 -0.023 0.000 0.964 18 N HN 0.411 8.757 8.380 -0.057 0.000 0.540 19 G N -4.224 104.457 108.800 -0.199 0.000 2.593 19 G HA2 -0.380 3.266 3.960 -0.524 0.000 0.237 19 G HA3 -0.380 3.398 3.960 -0.303 0.000 0.237 19 G C -1.538 173.135 174.900 -0.378 0.000 1.312 19 G CA -0.399 44.479 45.100 -0.371 0.000 0.896 19 G HN -0.179 7.977 8.290 -0.183 0.023 0.574 20 Y N 0.032 120.236 120.300 -0.159 0.000 2.402 20 Y HA -0.093 4.461 4.550 0.007 0.000 0.333 20 Y C 0.757 176.508 175.900 -0.250 0.000 1.076 20 Y CA 0.064 58.083 58.100 -0.135 0.000 1.299 20 Y CB 0.048 38.401 38.460 -0.178 0.000 1.197 20 Y HN -0.035 7.961 8.280 -0.473 0.000 0.517 21 G N 2.341 111.196 108.800 0.092 0.000 2.529 21 G HA2 -0.417 3.560 3.960 0.028 0.000 0.219 21 G HA3 -0.417 3.631 3.960 0.148 0.000 0.219 21 G C -1.405 173.497 174.900 0.004 0.000 1.177 21 G CA 1.085 46.225 45.100 0.068 0.000 0.773 21 G HN 0.432 8.828 8.290 0.177 0.000 0.573 22 F N -2.394 117.549 119.950 -0.011 0.000 2.485 22 F HA -0.075 4.765 4.527 0.168 -0.212 0.327 22 F C -0.336 175.369 175.800 -0.157 0.000 1.203 22 F CA -1.706 56.314 58.000 0.033 0.000 1.295 22 F CB 0.833 39.859 39.000 0.044 0.000 1.191 22 F HN -0.837 7.805 8.300 0.571 0.000 0.588 23 H N -2.823 116.225 119.070 -0.036 0.000 2.906 23 H HA 0.227 4.570 4.556 -0.355 0.000 0.337 23 H C -1.609 173.770 175.328 0.085 0.000 1.257 23 H CA -1.600 54.376 56.048 -0.119 0.000 1.192 23 H CB 4.180 33.936 29.762 -0.010 0.000 1.912 23 H HN 0.400 8.933 8.280 0.422 0.000 0.573 24 L N -1.258 120.117 121.223 0.254 0.000 2.330 24 L HA 0.801 5.562 4.340 0.337 -0.219 0.271 24 L C -0.341 176.713 176.870 0.307 0.000 1.013 24 L CA -1.157 53.881 54.840 0.331 0.000 0.816 24 L CB 2.614 44.898 42.059 0.375 0.000 1.287 24 L HN 0.267 8.645 8.230 0.247 0.000 0.435 25 N N 1.163 120.029 118.700 0.277 0.000 2.454 25 N HA 0.099 4.832 4.740 -0.012 0.000 0.291 25 N C -1.835 173.735 175.510 0.100 0.000 1.079 25 N CA -0.254 52.856 53.050 0.100 0.000 0.893 25 N CB 3.533 42.055 38.487 0.058 0.000 1.512 25 N HN -0.091 8.504 8.380 0.358 0.000 0.497 26 A N 5.153 127.906 122.820 -0.112 0.000 2.396 26 A HA 0.022 4.435 4.320 0.155 0.000 0.279 26 A C -0.927 176.620 177.584 -0.061 0.000 1.165 26 A CA -0.282 51.726 52.037 -0.049 0.000 0.824 26 A CB 0.434 19.293 19.000 -0.235 0.000 1.100 26 A HN 0.294 8.266 8.150 -0.296 0.000 0.516 27 I N 3.635 124.187 120.570 -0.029 0.000 2.321 27 I HA 0.028 4.088 4.170 -0.184 0.000 0.291 27 I C -0.244 175.845 176.117 -0.046 0.000 0.998 27 I CA -1.386 59.810 61.300 -0.173 0.000 1.227 27 I CB 0.239 37.892 38.000 -0.578 0.000 1.368 27 I HN 0.152 8.459 8.210 0.162 0.000 0.466 28 R N 8.846 129.312 120.500 -0.056 0.000 2.291 28 R HA -0.115 4.229 4.340 0.007 0.000 0.333 28 R C 0.319 176.613 176.300 -0.011 0.000 1.082 28 R CA 0.522 56.611 56.100 -0.018 0.000 0.948 28 R CB -1.138 29.146 30.300 -0.027 0.000 1.009 28 R HN 0.599 8.818 8.270 -0.084 0.000 0.460 29 G N 4.487 113.301 108.800 0.024 0.000 3.288 29 G HA2 -0.272 3.704 3.960 0.026 0.000 0.195 29 G HA3 -0.272 3.696 3.960 0.013 0.000 0.195 29 G C -1.414 173.527 174.900 0.068 0.000 1.093 29 G CA -0.255 44.863 45.100 0.030 0.000 0.852 29 G HN 0.192 8.508 8.290 0.042 0.000 0.453 30 L N 2.420 123.715 121.223 0.121 0.000 2.334 30 L HA 0.469 4.893 4.340 0.140 0.000 0.276 30 L C -2.275 174.735 176.870 0.234 0.000 1.014 30 L CA -2.602 52.362 54.840 0.206 0.000 0.815 30 L CB 1.347 43.624 42.059 0.364 0.000 1.268 30 L HN -0.483 7.809 8.230 0.103 0.000 0.428 31 P HA -0.078 4.401 4.420 0.098 0.000 0.274 31 P C -0.326 177.000 177.300 0.042 0.000 1.260 31 P CA -0.238 62.915 63.100 0.089 0.000 0.793 31 P CB 0.587 32.311 31.700 0.039 0.000 1.048 32 G N -0.563 108.244 108.800 0.012 0.000 2.740 32 G HA2 -0.420 3.527 3.960 -0.022 0.000 0.250 32 G HA3 -0.420 3.442 3.960 -0.164 0.000 0.250 32 G C -1.489 173.389 174.900 -0.038 0.000 1.358 32 G CA -0.001 45.061 45.100 -0.063 0.000 0.897 32 G HN -0.064 8.247 8.290 0.034 0.000 0.567 33 S N -0.368 115.257 115.700 -0.125 0.000 2.786 33 S HA 0.427 5.138 4.470 0.402 0.000 0.307 33 S C -1.034 173.388 174.600 -0.296 0.000 1.121 33 S CA -0.997 57.253 58.200 0.083 0.000 0.975 33 S CB 2.863 66.198 63.200 0.224 0.000 1.220 33 S HN -0.009 8.203 8.310 -0.162 0.000 0.550 34 F N -2.974 117.049 119.950 0.121 0.000 2.613 34 F HA 0.354 5.029 4.527 0.080 -0.101 0.310 34 F C -1.091 174.796 175.800 0.145 0.000 1.085 34 F CA -1.195 56.866 58.000 0.101 0.000 0.945 34 F CB 3.740 42.782 39.000 0.071 0.000 1.298 34 F HN -0.383 8.248 8.300 0.552 0.000 0.455 35 I N 1.280 122.031 120.570 0.301 0.000 2.416 35 I HA 0.337 4.932 4.170 0.415 -0.176 0.288 35 I C -0.572 175.707 176.117 0.271 0.000 1.051 35 I CA 0.224 61.706 61.300 0.304 0.000 1.375 35 I CB 0.600 38.698 38.000 0.163 0.000 1.407 35 I HN 0.800 9.156 8.210 0.243 0.000 0.516 36 K N 7.128 127.706 120.400 0.297 0.000 2.527 36 K HA 0.248 4.673 4.320 0.174 0.000 0.260 36 K C -1.699 175.046 176.600 0.243 0.000 0.937 36 K CA -1.133 55.281 56.287 0.213 0.000 0.826 36 K CB 3.805 36.394 32.500 0.148 0.000 1.359 36 K HN 0.775 9.142 8.250 0.373 0.107 0.434 37 E N 0.401 120.705 120.200 0.174 0.000 2.442 37 E HA -0.362 4.055 4.350 0.111 0.000 0.256 37 E C -1.606 175.161 176.600 0.278 0.000 1.095 37 E CA 0.654 57.159 56.400 0.176 0.000 0.747 37 E CB -1.583 28.172 29.700 0.092 0.000 1.310 37 E HN 0.379 8.817 8.360 0.130 0.000 0.396 38 V N -0.188 119.867 119.914 0.234 0.000 2.353 38 V HA -0.045 4.268 4.120 0.322 0.000 0.264 38 V C -0.284 175.905 176.094 0.159 0.000 1.049 38 V CA -0.619 61.824 62.300 0.239 0.000 0.896 38 V CB -0.074 31.863 31.823 0.190 0.000 1.025 38 V HN -0.250 8.052 8.190 0.187 0.000 0.475 39 Q N 7.217 127.113 119.800 0.160 0.000 2.421 39 Q HA -0.008 4.389 4.340 0.095 0.000 0.255 39 Q C -0.178 175.874 176.000 0.087 0.000 1.013 39 Q CA 0.070 55.939 55.803 0.111 0.000 0.895 39 Q CB 1.451 30.253 28.738 0.107 0.000 1.271 39 Q HN 0.061 8.450 8.270 0.199 0.000 0.460 40 K N 3.482 123.920 120.400 0.063 0.000 2.285 40 K HA -0.084 4.436 4.320 0.048 -0.171 0.286 40 K C 0.498 177.124 176.600 0.044 0.000 1.072 40 K CA 0.484 56.800 56.287 0.048 0.000 0.913 40 K CB -0.561 31.961 32.500 0.037 0.000 1.067 40 K HN 0.288 8.574 8.250 0.059 0.000 0.479 41 G N 5.310 114.136 108.800 0.042 0.000 2.255 41 G HA2 -0.209 3.769 3.960 0.030 0.000 0.196 41 G HA3 -0.209 3.772 3.960 0.035 0.000 0.196 41 G C -0.817 174.110 174.900 0.045 0.000 0.998 41 G CA -0.491 44.631 45.100 0.037 0.000 0.656 41 G HN 0.448 8.764 8.290 0.042 0.000 0.490 42 G N 0.706 109.544 108.800 0.062 0.000 2.494 42 G HA2 0.351 4.350 3.960 0.065 0.000 0.270 42 G HA3 0.351 4.372 3.960 0.102 0.000 0.270 42 G C -1.305 173.645 174.900 0.082 0.000 1.423 42 G CA -1.324 43.823 45.100 0.078 0.000 1.055 42 G HN -0.763 7.509 8.290 0.068 0.059 0.536 43 P HA -0.121 4.351 4.420 0.087 0.000 0.217 43 P C 1.028 178.381 177.300 0.090 0.000 1.151 43 P CA 2.146 65.320 63.100 0.125 0.000 0.828 43 P CB 0.228 32.055 31.700 0.212 0.000 0.788 44 A N -1.125 121.760 122.820 0.108 0.000 1.832 44 A HA -0.248 3.960 4.320 -0.186 0.000 0.214 44 A C 2.221 179.772 177.584 -0.055 0.000 1.200 44 A CA 3.048 55.047 52.037 -0.063 0.000 0.610 44 A CB -0.485 18.462 19.000 -0.088 0.000 0.842 44 A HN -0.061 8.212 8.150 0.204 0.000 0.444 45 D N -0.679 119.724 120.400 0.005 0.000 2.127 45 D HA -0.327 4.453 4.640 -0.012 -0.147 0.190 45 D C 3.051 179.348 176.300 -0.005 0.000 1.000 45 D CA 3.595 57.597 54.000 0.003 0.000 0.839 45 D CB 0.051 40.868 40.800 0.030 0.000 0.955 45 D HN -0.101 8.298 8.370 0.050 0.000 0.446 46 L N -0.859 120.370 121.223 0.009 0.000 2.051 46 L HA -0.395 3.949 4.340 0.006 0.000 0.214 46 L C 1.649 178.514 176.870 -0.009 0.000 1.076 46 L CA 2.580 57.423 54.840 0.006 0.000 0.758 46 L CB -0.190 41.879 42.059 0.018 0.000 0.890 46 L HN -0.523 7.721 8.230 0.024 0.000 0.433 47 A N -3.772 119.035 122.820 -0.022 0.000 2.015 47 A HA -0.171 4.133 4.320 -0.027 0.000 0.219 47 A C -0.130 177.424 177.584 -0.050 0.000 1.163 47 A CA 1.046 53.059 52.037 -0.040 0.000 0.646 47 A CB 0.744 19.705 19.000 -0.064 0.000 0.806 47 A HN -0.425 7.627 8.150 -0.018 0.087 0.448 48 G N -4.490 104.278 108.800 -0.053 0.000 2.327 48 G HA2 -0.225 3.758 3.960 -0.034 0.000 0.159 48 G HA3 -0.225 3.708 3.960 -0.044 0.000 0.159 48 G C -0.909 173.948 174.900 -0.072 0.000 1.056 48 G CA -0.596 44.475 45.100 -0.050 0.000 0.751 48 G HN -0.283 7.819 8.290 -0.051 0.158 0.488 49 L N -1.142 120.022 121.223 -0.098 0.000 2.331 49 L HA 0.251 4.668 4.340 -0.119 -0.148 0.275 49 L C -0.943 175.885 176.870 -0.070 0.000 1.022 49 L CA -1.276 53.485 54.840 -0.131 0.000 0.812 49 L CB 2.007 43.899 42.059 -0.279 0.000 1.257 49 L HN -0.689 7.487 8.230 -0.090 0.000 0.435 50 E N 0.425 120.599 120.200 -0.044 0.000 2.370 50 E HA 0.164 4.522 4.350 0.012 0.000 0.259 50 E C -0.401 176.223 176.600 0.039 0.000 0.947 50 E CA -1.265 55.138 56.400 0.005 0.000 0.809 50 E CB 3.135 32.842 29.700 0.011 0.000 1.300 50 E HN 0.154 8.750 8.360 -0.057 -0.270 0.419 51 D N -2.577 117.861 120.400 0.064 0.000 2.328 51 D HA -0.118 4.722 4.640 0.127 -0.124 0.226 51 D C 0.124 176.485 176.300 0.102 0.000 1.066 51 D CA 1.302 55.359 54.000 0.096 0.000 0.861 51 D CB -0.153 40.697 40.800 0.084 0.000 0.912 51 D HN 0.313 8.714 8.370 0.052 0.000 0.521 52 E N -3.111 117.141 120.200 0.088 0.000 2.572 52 E HA 0.136 4.568 4.350 0.136 0.000 0.220 52 E C -1.508 175.166 176.600 0.122 0.000 0.945 52 E CA -0.662 55.803 56.400 0.109 0.000 1.070 52 E CB 1.008 30.751 29.700 0.072 0.000 1.090 52 E HN -0.040 8.259 8.360 0.064 0.099 0.506 53 D N -0.538 119.906 120.400 0.073 0.000 2.399 53 D HA -0.076 4.574 4.640 0.016 0.000 0.241 53 D C -0.771 175.543 176.300 0.024 0.000 1.133 53 D CA 2.063 56.077 54.000 0.024 0.000 0.890 53 D CB 1.074 41.852 40.800 -0.035 0.000 1.201 53 D HN -0.946 7.352 8.370 0.059 0.107 0.432 54 V N -5.677 114.199 119.914 -0.063 0.000 2.815 54 V HA 0.555 4.621 4.120 -0.234 -0.086 0.314 54 V C -1.684 174.302 176.094 -0.180 0.000 1.064 54 V CA -2.750 59.422 62.300 -0.212 0.000 0.952 54 V CB 3.657 35.257 31.823 -0.371 0.000 1.020 54 V HN -0.034 8.121 8.190 -0.059 0.000 0.439 55 I N 1.417 121.864 120.570 -0.206 0.000 2.291 55 I HA 0.046 4.148 4.170 -0.113 0.000 0.290 55 I C 0.090 176.124 176.117 -0.138 0.000 1.050 55 I CA -0.027 61.193 61.300 -0.134 0.000 1.245 55 I CB -0.869 37.083 38.000 -0.080 0.000 1.405 55 I HN -0.435 7.600 8.210 -0.292 0.000 0.478 56 I N 7.077 127.581 120.570 -0.111 0.000 2.400 56 I HA -0.226 3.883 4.170 -0.102 0.000 0.248 56 I C -0.532 175.544 176.117 -0.068 0.000 1.109 56 I CA 2.161 63.407 61.300 -0.090 0.000 1.425 56 I CB 0.688 38.644 38.000 -0.074 0.000 1.094 56 I HN 0.732 8.881 8.210 -0.102 0.000 0.425 57 E N -5.336 114.827 120.200 -0.063 0.000 2.446 57 E HA 0.694 5.190 4.350 -0.047 -0.174 0.269 57 E C -1.882 174.687 176.600 -0.052 0.000 0.977 57 E CA -2.082 54.288 56.400 -0.050 0.000 0.854 57 E CB 4.000 33.675 29.700 -0.042 0.000 1.545 57 E HN -0.802 7.517 8.360 -0.069 0.000 0.448 58 V N 0.437 120.325 119.914 -0.043 0.000 2.716 58 V HA 0.276 4.590 4.120 -0.048 -0.223 0.284 58 V C -2.061 174.014 176.094 -0.033 0.000 1.129 58 V CA -0.497 61.777 62.300 -0.043 0.000 0.926 58 V CB 1.297 33.093 31.823 -0.046 0.000 1.051 58 V HN -0.055 8.112 8.190 -0.038 0.000 0.458 59 N N 6.485 125.168 118.700 -0.029 0.000 2.815 59 N HA -0.201 4.528 4.740 -0.018 0.000 0.248 59 N C 0.262 175.761 175.510 -0.019 0.000 1.110 59 N CA 0.948 53.986 53.050 -0.020 0.000 0.699 59 N CB -1.238 37.239 38.487 -0.015 0.000 1.040 59 N HN 0.078 8.437 8.380 -0.034 0.000 0.555 60 G N -3.931 104.856 108.800 -0.022 0.000 2.368 60 G HA2 -0.428 3.649 3.960 -0.021 0.000 0.290 60 G HA3 -0.428 3.522 3.960 -0.016 0.000 0.290 60 G C -1.811 173.077 174.900 -0.019 0.000 1.098 60 G CA 0.408 45.496 45.100 -0.020 0.000 1.073 60 G HN -0.061 8.290 8.290 -0.026 -0.077 0.511 61 V N -0.410 119.490 119.914 -0.023 0.000 2.903 61 V HA 0.098 4.207 4.120 -0.019 0.000 0.289 61 V C -2.094 173.984 176.094 -0.026 0.000 1.355 61 V CA -1.652 60.635 62.300 -0.022 0.000 0.953 61 V CB 3.270 35.080 31.823 -0.020 0.000 1.102 61 V HN -0.610 7.718 8.190 -0.027 -0.154 0.435 62 N N 7.902 126.588 118.700 -0.024 0.000 2.402 62 N HA -0.037 4.813 4.740 -0.033 -0.130 0.259 62 N C 0.105 175.600 175.510 -0.026 0.000 1.167 62 N CA 0.465 53.499 53.050 -0.027 0.000 0.949 62 N CB -0.023 38.450 38.487 -0.022 0.000 1.212 62 N HN 0.197 8.565 8.380 -0.020 0.000 0.493 63 V N 1.581 121.475 119.914 -0.033 0.000 3.110 63 V HA 0.229 4.335 4.120 -0.023 0.000 0.368 63 V C -0.441 175.633 176.094 -0.032 0.000 1.332 63 V CA -1.016 61.265 62.300 -0.031 0.000 1.287 63 V CB -0.782 31.019 31.823 -0.036 0.000 1.277 63 V HN -0.130 8.036 8.190 -0.040 0.000 0.502 64 L N 1.725 122.929 121.223 -0.033 0.000 1.973 64 L HA -0.352 3.956 4.340 -0.055 0.000 0.208 64 L C 1.655 178.517 176.870 -0.013 0.000 1.073 64 L CA 3.229 58.048 54.840 -0.035 0.000 0.746 64 L CB -0.156 41.883 42.059 -0.032 0.000 0.891 64 L HN -0.957 7.296 8.230 -0.030 -0.041 0.433 65 D N -3.555 116.842 120.400 -0.004 0.000 2.178 65 D HA -0.285 4.364 4.640 0.014 0.000 0.201 65 D C -0.233 176.076 176.300 0.015 0.000 0.980 65 D CA 1.657 55.662 54.000 0.008 0.000 0.842 65 D CB 0.022 40.826 40.800 0.006 0.000 0.948 65 D HN 0.105 8.470 8.370 -0.008 0.000 0.472 66 E N -1.097 119.107 120.200 0.007 0.000 2.481 66 E HA -0.026 4.332 4.350 0.013 0.000 0.263 66 E C -1.207 175.411 176.600 0.030 0.000 0.992 66 E CA -1.308 55.098 56.400 0.011 0.000 0.938 66 E CB -0.621 29.076 29.700 -0.005 0.000 0.933 66 E HN 0.097 8.435 8.360 -0.002 0.021 0.453 67 P HA 0.003 4.484 4.420 0.100 0.000 0.288 67 P C -0.093 177.273 177.300 0.110 0.000 1.291 67 P CA -0.419 62.732 63.100 0.085 0.000 0.766 67 P CB 0.870 32.618 31.700 0.080 0.000 1.242 68 Y N 0.052 120.375 120.300 0.038 0.000 2.420 68 Y HA -0.105 4.472 4.550 0.046 0.000 0.292 68 Y C 1.827 177.746 175.900 0.032 0.000 1.119 68 Y CA 2.871 60.998 58.100 0.044 0.000 1.229 68 Y CB 0.320 38.816 38.460 0.060 0.000 1.026 68 Y HN 0.278 8.724 8.280 0.277 0.000 0.554 69 E N -0.697 119.507 120.200 0.007 0.000 2.158 69 E HA -0.201 4.024 4.350 -0.209 0.000 0.191 69 E C 2.270 178.802 176.600 -0.113 0.000 0.982 69 E CA 3.149 59.501 56.400 -0.080 0.000 0.823 69 E CB -0.566 29.165 29.700 0.052 0.000 0.766 69 E HN 0.448 8.875 8.360 0.154 0.026 0.468 70 K N -1.565 118.795 120.400 -0.065 0.000 2.021 70 K HA -0.124 4.167 4.320 -0.048 0.000 0.205 70 K C 2.434 178.983 176.600 -0.084 0.000 1.047 70 K CA 2.654 58.908 56.287 -0.055 0.000 0.943 70 K CB -0.298 32.189 32.500 -0.022 0.000 0.725 70 K HN -0.125 8.110 8.250 -0.026 0.000 0.439 71 V N -2.254 117.602 119.914 -0.097 0.000 2.287 71 V HA -0.383 3.694 4.120 -0.071 0.000 0.248 71 V C 1.710 177.716 176.094 -0.147 0.000 1.053 71 V CA 3.902 66.142 62.300 -0.100 0.000 1.027 71 V CB -0.328 31.449 31.823 -0.077 0.000 0.646 71 V HN -0.587 7.555 8.190 -0.079 0.000 0.447 72 V N 0.323 120.077 119.914 -0.268 0.000 2.255 72 V HA -0.499 3.483 4.120 -0.230 0.000 0.247 72 V C 1.237 177.234 176.094 -0.161 0.000 1.051 72 V CA 3.432 65.559 62.300 -0.289 0.000 1.018 72 V CB -0.745 30.751 31.823 -0.546 0.000 0.641 72 V HN -0.513 7.463 8.190 -0.357 0.000 0.445 73 D N -0.925 119.391 120.400 -0.140 0.000 2.158 73 D HA -0.381 4.221 4.640 -0.063 0.000 0.197 73 D C 2.253 178.524 176.300 -0.050 0.000 0.995 73 D CA 3.862 57.817 54.000 -0.075 0.000 0.846 73 D CB 0.010 40.775 40.800 -0.058 0.000 0.941 73 D HN -0.575 7.691 8.370 -0.173 0.000 0.456 74 R N -1.545 118.921 120.500 -0.056 0.000 2.081 74 R HA -0.285 4.039 4.340 -0.026 0.000 0.235 74 R C 2.758 179.041 176.300 -0.028 0.000 1.131 74 R CA 3.542 59.620 56.100 -0.037 0.000 0.960 74 R CB 0.005 30.280 30.300 -0.042 0.000 0.856 74 R HN -0.523 7.608 8.270 -0.074 0.095 0.436 75 I N -0.959 119.585 120.570 -0.044 0.000 2.315 75 I HA -0.449 3.698 4.170 -0.037 0.000 0.248 75 I C 1.920 178.061 176.117 0.041 0.000 1.117 75 I CA 3.530 64.808 61.300 -0.037 0.000 1.404 75 I CB -0.250 37.693 38.000 -0.096 0.000 1.071 75 I HN -0.533 7.556 8.210 -0.067 0.081 0.419 76 Q N -1.400 118.415 119.800 0.025 0.000 2.046 76 Q HA -0.351 4.060 4.340 0.119 0.000 0.200 76 Q C 2.812 178.840 176.000 0.047 0.000 0.975 76 Q CA 2.968 58.804 55.803 0.055 0.000 0.836 76 Q CB 0.077 28.820 28.738 0.008 0.000 0.896 76 Q HN 0.239 8.420 8.270 -0.020 0.077 0.428 77 S N -0.389 115.324 115.700 0.020 0.000 2.368 77 S HA -0.303 4.175 4.470 0.013 0.000 0.225 77 S C 1.607 176.224 174.600 0.029 0.000 1.030 77 S CA 3.009 61.218 58.200 0.016 0.000 0.999 77 S CB 0.110 63.312 63.200 0.003 0.000 0.844 77 S HN 0.257 8.459 8.310 0.005 0.111 0.459 78 S N -0.542 115.181 115.700 0.038 0.000 2.408 78 S HA -0.299 4.189 4.470 0.030 0.000 0.241 78 S C 1.171 175.808 174.600 0.061 0.000 1.080 78 S CA 2.242 60.471 58.200 0.048 0.000 1.109 78 S CB 0.418 63.655 63.200 0.061 0.000 0.966 78 S HN -0.435 7.893 8.310 0.030 0.000 0.449 79 G N 0.654 109.502 108.800 0.081 0.000 2.713 79 G HA2 -0.334 3.644 3.960 0.030 0.000 0.215 79 G HA3 -0.334 3.650 3.960 0.040 0.000 0.215 79 G C -0.304 174.635 174.900 0.066 0.000 1.265 79 G CA 0.055 45.188 45.100 0.055 0.000 1.204 79 G HN -0.688 7.657 8.290 0.103 0.007 0.545 80 K N 4.431 124.861 120.400 0.050 0.000 2.121 80 K HA -0.042 4.234 4.320 -0.074 0.000 0.203 80 K C -0.637 176.056 176.600 0.154 0.000 1.041 80 K CA 1.657 57.958 56.287 0.024 0.000 0.969 80 K CB 0.662 33.161 32.500 -0.002 0.000 0.799 80 K HN 0.357 8.633 8.250 0.044 0.000 0.456 81 N N -1.594 117.188 118.700 0.137 0.000 2.509 81 N HA 0.165 5.206 4.740 0.210 -0.175 0.287 81 N C -1.242 174.351 175.510 0.139 0.000 1.121 81 N CA -1.177 51.965 53.050 0.152 0.000 0.977 81 N CB 1.182 39.717 38.487 0.080 0.000 1.167 81 N HN -0.398 8.036 8.380 0.089 0.000 0.476 82 V N 0.844 120.818 119.914 0.101 0.000 2.924 82 V HA 0.254 4.388 4.120 0.023 0.000 0.300 82 V C -2.119 173.957 176.094 -0.029 0.000 1.227 82 V CA -0.715 61.596 62.300 0.017 0.000 0.954 82 V CB 3.712 35.511 31.823 -0.040 0.000 1.055 82 V HN -0.294 7.962 8.190 0.110 0.000 0.429 83 T N 10.039 124.572 114.554 -0.034 0.000 2.867 83 T HA 0.501 4.820 4.350 -0.052 0.000 0.282 83 T C -1.241 173.420 174.700 -0.065 0.000 1.000 83 T CA -0.266 61.806 62.100 -0.047 0.000 1.042 83 T CB 1.384 70.233 68.868 -0.032 0.000 0.973 83 T HN -0.306 8.104 8.240 -0.023 -0.184 0.465 84 L N 3.228 124.403 121.223 -0.080 0.000 2.493 84 L HA 0.442 4.913 4.340 -0.072 -0.175 0.265 84 L C -2.114 174.704 176.870 -0.086 0.000 0.954 84 L CA -0.857 53.931 54.840 -0.087 0.000 0.844 84 L CB 3.987 45.978 42.059 -0.113 0.000 1.302 84 L HN -0.077 8.104 8.230 -0.082 0.000 0.405 85 L N 4.470 125.649 121.223 -0.074 0.000 2.261 85 L HA 0.447 4.747 4.340 -0.066 0.000 0.289 85 L C -1.483 175.340 176.870 -0.078 0.000 1.059 85 L CA -1.091 53.708 54.840 -0.068 0.000 0.816 85 L CB 1.940 43.966 42.059 -0.055 0.000 1.191 85 L HN -0.167 8.021 8.230 -0.070 0.000 0.431 86 V N 2.812 122.678 119.914 -0.078 0.000 2.483 86 V HA 1.001 5.309 4.120 -0.089 -0.241 0.295 86 V C -1.448 174.610 176.094 -0.059 0.000 1.035 86 V CA -2.886 59.366 62.300 -0.079 0.000 0.896 86 V CB 1.677 33.447 31.823 -0.087 0.000 0.986 86 V HN -0.186 7.959 8.190 -0.075 0.000 0.447 87 C N 5.842 125.109 119.300 -0.055 0.000 2.871 87 C HA 0.175 4.616 4.460 -0.031 0.000 0.378 87 C C -0.293 174.681 174.990 -0.027 0.000 1.052 87 C CA 0.331 59.327 59.018 -0.038 0.000 1.250 87 C CB 1.943 29.661 27.740 -0.036 0.000 1.689 87 C HN 0.351 8.541 8.230 -0.067 0.000 0.506 88 G N 6.914 115.707 108.800 -0.012 0.000 2.286 88 G HA2 -0.104 3.860 3.960 0.006 0.000 0.118 88 G HA3 -0.104 3.863 3.960 0.011 0.000 0.118 88 G C -1.258 173.651 174.900 0.015 0.000 1.267 88 G CA -0.042 45.061 45.100 0.006 0.000 1.171 88 G HN -0.104 8.179 8.290 -0.012 0.000 0.465 89 K N 2.866 123.286 120.400 0.034 0.000 2.542 89 K HA -0.174 4.163 4.320 0.029 0.000 0.276 89 K C 0.410 177.024 176.600 0.023 0.000 0.963 89 K CA 0.806 57.115 56.287 0.035 0.000 0.975 89 K CB 0.163 32.697 32.500 0.057 0.000 0.901 89 K HN 0.189 8.469 8.250 0.049 0.000 0.506 90 K N 0.653 121.064 120.400 0.018 0.000 2.625 90 K HA 0.099 4.525 4.320 0.008 -0.101 0.202 90 K C -0.730 175.877 176.600 0.013 0.000 1.412 90 K CA 0.116 56.410 56.287 0.011 0.000 0.989 90 K CB 2.387 34.890 32.500 0.005 0.000 1.682 90 K HN 0.219 8.481 8.250 0.020 0.000 0.496 91 S N -2.503 113.205 115.700 0.014 0.000 2.558 91 S HA 0.131 4.610 4.470 0.016 0.000 0.277 91 S C 0.192 174.799 174.600 0.012 0.000 1.143 91 S CA -0.530 57.678 58.200 0.013 0.000 0.865 91 S CB 1.290 64.496 63.200 0.010 0.000 1.102 91 S HN -0.587 7.731 8.310 0.013 0.000 0.454 92 G N 1.456 110.263 108.800 0.012 0.000 2.653 92 G HA2 0.201 4.167 3.960 0.011 0.000 0.265 92 G HA3 0.201 4.167 3.960 0.010 0.000 0.265 92 G C -1.741 173.163 174.900 0.008 0.000 1.237 92 G CA -1.172 43.934 45.100 0.010 0.000 0.946 92 G HN 0.137 8.435 8.290 0.013 0.000 0.522 93 P HA -0.029 4.394 4.420 0.005 0.000 0.270 93 P C -1.240 176.063 177.300 0.005 0.000 1.242 93 P CA 0.108 63.211 63.100 0.005 0.000 0.768 93 P CB 0.058 31.760 31.700 0.005 0.000 0.820 94 S N 2.884 118.587 115.700 0.005 0.000 2.536 94 S HA 0.194 4.667 4.470 0.004 0.000 0.298 94 S C 0.133 174.735 174.600 0.004 0.000 1.083 94 S CA -0.674 57.529 58.200 0.004 0.000 0.995 94 S CB 1.971 65.174 63.200 0.005 0.000 1.058 94 S HN 0.177 8.490 8.310 0.005 0.000 0.488 95 S N 3.242 118.944 115.700 0.003 0.000 2.355 95 S HA 0.113 4.585 4.470 0.003 0.000 0.216 95 S C 0.385 174.987 174.600 0.003 0.000 1.037 95 S CA 0.473 58.674 58.200 0.003 0.000 0.955 95 S CB 0.411 63.613 63.200 0.003 0.000 0.877 95 S HN 0.498 8.810 8.310 0.004 0.000 0.488 96 G N 0.000 108.802 108.800 0.003 0.000 5.446 96 G HA2 0.000 nan 3.960 nan 0.000 0.244 96 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 96 G CA 0.000 45.102 45.100 0.003 0.000 0.502 96 G HN 0.000 8.292 8.290 0.003 0.000 0.925