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 2d9u_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGEQV FAAECILSKR LRKGKLEYLV KWRGWSSKHN SWEPEENILD DATA SEQUENCE PRLLLAFQKK EHEKEVQNSG PSSG 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 0.000 1 G HA3 0.000 3.957 3.960 -0.004 0.000 0.000 1 G C 0.000 174.897 174.900 -0.006 0.000 0.000 1 G CA 0.000 45.097 45.100 -0.005 0.000 0.000 2 S N 1.674 117.370 115.700 -0.006 0.000 2.505 2 S HA 0.045 4.510 4.470 -0.007 0.000 0.276 2 S C 0.587 175.183 174.600 -0.008 0.000 1.274 2 S CA -0.502 57.694 58.200 -0.007 0.000 1.053 2 S CB 0.673 63.868 63.200 -0.009 0.000 0.919 2 S HN -0.257 8.049 8.310 -0.006 0.000 0.490 3 S N 5.994 121.689 115.700 -0.008 0.000 2.737 3 S HA -0.193 4.273 4.470 -0.007 0.000 0.315 3 S C 0.616 175.211 174.600 -0.009 0.000 1.236 3 S CA 0.512 58.708 58.200 -0.008 0.000 1.093 3 S CB 0.339 63.534 63.200 -0.008 0.000 0.832 3 S HN 0.225 8.530 8.310 -0.008 0.000 0.507 4 G N 2.928 111.724 108.800 -0.008 0.000 2.960 4 G HA2 -0.242 3.714 3.960 -0.007 0.000 0.267 4 G HA3 -0.242 3.712 3.960 -0.009 0.000 0.267 4 G C -1.247 173.647 174.900 -0.010 0.000 1.492 4 G CA -0.583 44.511 45.100 -0.009 0.000 0.953 4 G HN -0.003 8.283 8.290 -0.007 0.000 0.555 5 S N 0.727 116.421 115.700 -0.010 0.000 2.481 5 S HA -0.152 4.312 4.470 -0.009 0.000 0.282 5 S C -0.072 174.519 174.600 -0.014 0.000 1.243 5 S CA 1.317 59.511 58.200 -0.011 0.000 1.078 5 S CB 0.478 63.672 63.200 -0.010 0.000 0.916 5 S HN 0.013 8.317 8.310 -0.010 0.000 0.495 6 S N 6.943 122.635 115.700 -0.014 0.000 2.423 6 S HA 0.095 4.554 4.470 -0.018 0.000 0.317 6 S C 0.016 174.605 174.600 -0.018 0.000 1.065 6 S CA -0.110 58.080 58.200 -0.017 0.000 1.111 6 S CB 0.235 63.426 63.200 -0.015 0.000 0.968 6 S HN 0.140 8.443 8.310 -0.012 0.000 0.474 7 G N 5.408 114.195 108.800 -0.022 0.000 2.491 7 G HA2 -0.113 3.829 3.960 -0.029 0.000 0.232 7 G HA3 -0.113 3.834 3.960 -0.021 0.000 0.232 7 G C -0.736 174.149 174.900 -0.024 0.000 1.609 7 G CA -0.239 44.847 45.100 -0.024 0.000 0.880 7 G HN 0.262 8.538 8.290 -0.024 0.000 0.515 8 E N -0.184 119.998 120.200 -0.030 0.000 2.254 8 E HA 0.153 4.489 4.350 -0.023 0.000 0.261 8 E C -0.698 175.879 176.600 -0.038 0.000 1.051 8 E CA -0.620 55.761 56.400 -0.031 0.000 0.902 8 E CB 1.685 31.362 29.700 -0.037 0.000 1.168 8 E HN 0.028 8.369 8.360 -0.033 0.000 0.423 9 Q N 1.224 121.003 119.800 -0.035 0.000 2.263 9 Q HA 0.332 4.643 4.340 -0.049 0.000 0.266 9 Q C -1.444 174.524 176.000 -0.053 0.000 1.002 9 Q CA -0.196 55.587 55.803 -0.033 0.000 0.790 9 Q CB 0.938 29.680 28.738 0.007 0.000 1.272 9 Q HN 0.231 8.483 8.270 -0.030 0.000 0.435 10 V N -0.888 118.963 119.914 -0.105 0.000 2.823 10 V HA 0.454 4.441 4.120 -0.221 0.000 0.312 10 V C -0.602 175.355 176.094 -0.228 0.000 1.072 10 V CA -0.986 61.164 62.300 -0.249 0.000 0.937 10 V CB 1.710 33.301 31.823 -0.386 0.000 1.013 10 V HN 0.128 8.263 8.190 -0.092 0.000 0.430 11 F N 2.726 122.615 119.950 -0.101 0.000 2.608 11 F HA 0.108 4.506 4.527 -0.215 0.000 0.380 11 F C -0.671 175.171 175.800 0.071 0.000 1.083 11 F CA -0.410 57.457 58.000 -0.221 0.000 1.266 11 F CB -0.358 38.259 39.000 -0.639 0.000 1.076 11 F HN -0.062 7.931 8.300 -0.511 0.000 0.574 12 A N 4.613 127.731 122.820 0.497 0.000 2.536 12 A HA 0.110 4.648 4.320 0.362 0.000 0.329 12 A C -1.173 176.827 177.584 0.693 0.000 1.321 12 A CA -1.259 51.067 52.037 0.481 0.000 0.804 12 A CB 0.367 19.515 19.000 0.245 0.000 1.126 12 A HN 0.173 8.653 8.150 0.551 0.000 0.480 13 A N 4.362 127.588 122.820 0.677 0.000 2.752 13 A HA -0.182 3.871 4.320 -0.444 0.000 0.292 13 A C 0.083 177.662 177.584 -0.007 0.000 1.597 13 A CA 0.352 52.456 52.037 0.112 0.000 1.241 13 A CB -1.004 18.052 19.000 0.094 0.000 1.061 13 A HN 0.570 9.170 8.150 0.750 0.000 0.576 14 E N 5.274 125.441 120.200 -0.055 0.000 2.021 14 E HA -0.296 4.060 4.350 0.010 0.000 0.200 14 E C -0.450 176.096 176.600 -0.091 0.000 1.015 14 E CA 2.181 58.554 56.400 -0.045 0.000 0.824 14 E CB 0.770 30.440 29.700 -0.049 0.000 0.762 14 E HN 0.666 8.982 8.360 -0.073 0.000 0.454 15 C N -7.115 112.083 119.300 -0.171 0.000 3.224 15 C HA 0.093 4.464 4.460 -0.147 0.000 0.348 15 C C -1.909 172.938 174.990 -0.238 0.000 1.242 15 C CA -1.343 57.579 59.018 -0.160 0.000 1.180 15 C CB 2.093 29.779 27.740 -0.089 0.000 1.458 15 C HN -0.679 7.405 8.230 -0.243 0.000 0.485 16 I N 3.149 123.575 120.570 -0.240 0.000 2.471 16 I HA -0.060 4.043 4.170 -0.413 -0.182 0.286 16 I C -0.044 175.922 176.117 -0.252 0.000 1.079 16 I CA 1.625 62.714 61.300 -0.353 0.000 1.398 16 I CB 0.011 37.699 38.000 -0.520 0.000 1.403 16 I HN 0.351 8.446 8.210 -0.192 0.000 0.530 17 L N 6.845 127.889 121.223 -0.299 0.000 2.221 17 L HA 0.080 4.421 4.340 0.001 0.000 0.202 17 L C 0.301 177.174 176.870 0.005 0.000 1.074 17 L CA 1.014 55.783 54.840 -0.117 0.000 0.795 17 L CB 0.736 42.698 42.059 -0.162 0.000 0.960 17 L HN 0.878 8.751 8.230 -0.418 0.106 0.458 18 S N -5.142 110.410 115.700 -0.248 0.000 2.776 18 S HA 0.257 4.941 4.470 0.357 0.000 0.292 18 S C -2.655 171.839 174.600 -0.178 0.000 1.187 18 S CA -0.867 57.325 58.200 -0.014 0.000 0.834 18 S CB 2.404 65.746 63.200 0.237 0.000 1.199 18 S HN -0.771 7.268 8.310 -0.452 0.000 0.514 19 K N -0.968 119.580 120.400 0.246 0.000 2.509 19 K HA 0.887 5.542 4.320 0.269 -0.174 0.266 19 K C -1.316 175.441 176.600 0.262 0.000 0.987 19 K CA -1.462 54.979 56.287 0.257 0.000 0.868 19 K CB 3.918 36.566 32.500 0.246 0.000 1.421 19 K HN 0.026 8.529 8.250 0.422 0.000 0.444 20 R N -2.098 118.437 120.500 0.059 0.000 2.752 20 R HA 0.371 4.688 4.340 -0.038 0.000 0.271 20 R C -3.453 172.768 176.300 -0.132 0.000 1.026 20 R CA -1.104 54.943 56.100 -0.088 0.000 0.901 20 R CB 3.556 33.655 30.300 -0.334 0.000 1.243 20 R HN 0.866 9.015 8.270 -0.043 0.095 0.463 21 L N 0.931 122.080 121.223 -0.124 0.000 2.401 21 L HA 1.091 5.591 4.340 -0.116 -0.230 0.266 21 L C -1.410 175.394 176.870 -0.110 0.000 0.991 21 L CA -1.250 53.527 54.840 -0.105 0.000 0.818 21 L CB 3.762 45.781 42.059 -0.066 0.000 1.321 21 L HN 0.143 8.298 8.230 -0.125 0.000 0.413 22 R N 4.682 125.125 120.500 -0.095 0.000 2.633 22 R HA 0.109 4.401 4.340 -0.080 0.000 0.255 22 R C -1.817 174.445 176.300 -0.064 0.000 1.106 22 R CA -0.629 55.419 56.100 -0.087 0.000 0.959 22 R CB 2.037 32.271 30.300 -0.111 0.000 1.259 22 R HN 0.438 8.655 8.270 -0.087 0.000 0.453 23 K N 4.543 124.911 120.400 -0.052 0.000 3.012 23 K HA -0.349 3.950 4.320 -0.035 0.000 0.259 23 K C -0.761 175.819 176.600 -0.034 0.000 0.989 23 K CA 0.976 57.240 56.287 -0.039 0.000 0.728 23 K CB -1.195 31.282 32.500 -0.038 0.000 1.260 23 K HN 0.819 9.037 8.250 -0.054 0.000 0.480 24 G N -4.662 104.117 108.800 -0.035 0.000 2.221 24 G HA2 -0.382 3.562 3.960 -0.027 0.000 0.265 24 G HA3 -0.382 3.565 3.960 -0.021 0.000 0.265 24 G C -1.235 173.647 174.900 -0.030 0.000 1.041 24 G CA -0.071 45.012 45.100 -0.028 0.000 0.807 24 G HN 0.018 8.269 8.290 -0.039 0.016 0.502 25 K N -0.729 119.644 120.400 -0.044 0.000 2.422 25 K HA 0.443 4.740 4.320 -0.038 0.000 0.251 25 K C -1.755 174.795 176.600 -0.083 0.000 0.933 25 K CA -2.041 54.216 56.287 -0.050 0.000 0.798 25 K CB 2.502 34.975 32.500 -0.045 0.000 1.238 25 K HN -0.161 7.922 8.250 -0.052 0.136 0.428 26 L N 4.699 125.858 121.223 -0.105 0.000 2.275 26 L HA 0.603 4.989 4.340 -0.202 -0.167 0.288 26 L C -0.955 175.738 176.870 -0.295 0.000 1.046 26 L CA -1.332 53.378 54.840 -0.216 0.000 0.805 26 L CB 1.414 43.335 42.059 -0.231 0.000 1.193 26 L HN 0.469 8.654 8.230 -0.074 0.000 0.426 27 E N 5.583 125.598 120.200 -0.308 0.000 2.199 27 E HA 0.418 4.828 4.350 -0.112 -0.127 0.269 27 E C -1.470 175.027 176.600 -0.170 0.000 0.899 27 E CA -2.290 54.027 56.400 -0.139 0.000 0.772 27 E CB 3.850 33.584 29.700 0.058 0.000 1.155 27 E HN 0.740 8.824 8.360 -0.276 0.110 0.408 28 Y N 1.403 121.775 120.300 0.121 0.000 2.341 28 Y HA 0.243 4.862 4.550 -0.132 -0.148 0.338 28 Y C -0.569 175.084 175.900 -0.412 0.000 0.965 28 Y CA -1.430 56.586 58.100 -0.141 0.000 1.108 28 Y CB 2.234 40.542 38.460 -0.255 0.000 1.180 28 Y HN 1.136 9.361 8.280 0.095 0.112 0.458 29 L N 4.812 125.554 121.223 -0.802 0.000 2.515 29 L HA 0.065 3.360 4.340 -1.741 0.000 0.281 29 L C -1.704 174.686 176.870 -0.800 0.000 1.131 29 L CA -0.173 53.814 54.840 -1.423 0.000 0.905 29 L CB -0.108 40.844 42.059 -1.845 0.000 1.246 29 L HN 0.734 8.457 8.230 -0.647 0.119 0.463 30 V N 7.469 126.947 119.914 -0.727 0.000 2.546 30 V HA -0.043 3.831 4.120 -0.625 -0.129 0.284 30 V C -1.218 174.299 176.094 -0.963 0.000 1.050 30 V CA 0.093 61.917 62.300 -0.792 0.000 0.981 30 V CB 0.780 32.037 31.823 -0.942 0.000 0.990 30 V HN -0.181 7.595 8.190 -0.690 0.000 0.474 31 K N 5.753 125.701 120.400 -0.753 0.000 2.240 31 K HA 0.285 4.313 4.320 -0.487 0.000 0.271 31 K C -1.455 174.876 176.600 -0.448 0.000 1.018 31 K CA -1.807 54.168 56.287 -0.520 0.000 0.874 31 K CB 0.956 33.305 32.500 -0.253 0.000 1.098 31 K HN -0.221 7.663 8.250 -0.609 0.000 0.458 32 W N 6.088 127.447 121.300 0.098 0.000 2.332 32 W HA 0.328 5.291 4.660 0.155 -0.211 0.306 32 W C 0.493 177.113 176.519 0.169 0.000 1.149 32 W CA -2.264 55.196 57.345 0.192 0.000 1.271 32 W CB 0.606 30.275 29.460 0.349 0.000 1.243 32 W HN 0.416 8.525 8.180 -0.119 0.000 0.459 33 R N 4.239 124.914 120.500 0.290 0.000 2.583 33 R HA -0.408 3.986 4.340 0.090 0.000 0.274 33 R C 1.595 177.907 176.300 0.021 0.000 0.998 33 R CA 2.197 58.369 56.100 0.121 0.000 1.081 33 R CB -0.031 30.311 30.300 0.070 0.000 0.940 33 R HN -0.046 8.409 8.270 0.308 0.000 0.413 34 G N 3.964 112.736 108.800 -0.047 0.000 2.640 34 G HA2 -0.326 3.540 3.960 -0.156 0.000 0.226 34 G HA3 -0.326 3.411 3.960 -0.371 0.000 0.226 34 G C -0.669 174.117 174.900 -0.191 0.000 1.222 34 G CA 0.149 45.125 45.100 -0.207 0.000 0.729 34 G HN 0.446 8.734 8.290 -0.004 0.000 0.516 35 W N 0.084 121.402 121.300 0.029 0.000 1.992 35 W HA -0.175 4.425 4.660 -0.101 0.000 0.360 35 W C -0.273 176.321 176.519 0.124 0.000 1.369 35 W CA -0.384 56.964 57.345 0.004 0.000 1.403 35 W CB 0.513 29.972 29.460 -0.001 0.000 1.215 35 W HN -0.639 7.450 8.180 0.012 0.099 0.643 36 S N -1.611 114.429 115.700 0.566 0.000 2.745 36 S HA 0.205 4.828 4.470 0.255 0.000 0.292 36 S C 1.301 176.081 174.600 0.300 0.000 1.127 36 S CA -2.319 56.096 58.200 0.358 0.000 1.007 36 S CB 1.971 65.363 63.200 0.321 0.000 1.165 36 S HN 0.057 8.866 8.310 0.831 0.000 0.544 37 S N 2.101 117.909 115.700 0.180 0.000 2.351 37 S HA -0.313 4.364 4.470 0.100 -0.147 0.220 37 S C 1.892 176.567 174.600 0.125 0.000 1.035 37 S CA 3.332 61.606 58.200 0.123 0.000 1.031 37 S CB -0.249 63.003 63.200 0.087 0.000 0.928 37 S HN 0.464 8.868 8.310 0.156 0.000 0.433 38 K N 0.943 121.399 120.400 0.094 0.000 2.127 38 K HA -0.298 4.050 4.320 0.045 0.000 0.208 38 K C 1.044 177.643 176.600 -0.003 0.000 1.047 38 K CA 2.801 59.102 56.287 0.024 0.000 0.927 38 K CB -0.617 31.854 32.500 -0.048 0.000 0.716 38 K HN 0.380 8.687 8.250 0.095 0.000 0.450 39 H N -4.524 114.594 119.070 0.081 0.000 2.423 39 H HA -0.100 4.401 4.556 -0.092 0.000 0.297 39 H C 0.097 175.503 175.328 0.129 0.000 1.075 39 H CA 1.404 57.460 56.048 0.013 0.000 1.342 39 H CB -0.070 29.697 29.762 0.009 0.000 1.395 39 H HN -0.214 8.076 8.280 0.212 0.118 0.530 40 N N -2.148 116.733 118.700 0.302 0.000 2.189 40 N HA -0.326 4.581 4.740 0.279 0.000 0.243 40 N C -0.537 175.101 175.510 0.212 0.000 1.235 40 N CA 1.892 55.058 53.050 0.193 0.000 0.843 40 N CB 0.206 38.660 38.487 -0.055 0.000 1.089 40 N HN -0.414 7.993 8.380 0.266 0.133 0.454 41 S N 1.292 117.134 115.700 0.236 0.000 2.538 41 S HA 0.271 4.887 4.470 0.243 0.000 0.288 41 S C -1.226 173.397 174.600 0.039 0.000 1.108 41 S CA -0.506 57.847 58.200 0.255 0.000 0.971 41 S CB 3.220 66.681 63.200 0.435 0.000 1.041 41 S HN -0.292 8.066 8.310 0.079 0.000 0.483 42 W N 4.351 125.678 121.300 0.046 0.000 2.387 42 W HA 0.060 4.847 4.660 -0.030 -0.145 0.310 42 W C 0.026 176.547 176.519 0.003 0.000 1.181 42 W CA -0.384 56.958 57.345 -0.006 0.000 1.333 42 W CB 0.397 29.839 29.460 -0.031 0.000 1.286 42 W HN 0.432 8.881 8.180 0.450 0.000 0.455 43 E N 4.105 124.397 120.200 0.155 0.000 2.195 43 E HA 0.494 4.880 4.350 0.114 0.032 0.271 43 E C -2.258 174.407 176.600 0.109 0.000 0.923 43 E CA -3.160 53.309 56.400 0.116 0.000 0.790 43 E CB 1.715 31.468 29.700 0.088 0.000 1.155 43 E HN -0.026 8.371 8.360 0.062 0.000 0.402 44 P HA 0.395 5.053 4.420 -0.005 -0.241 0.272 44 P C 1.148 178.512 177.300 0.105 0.000 1.230 44 P CA -0.727 62.401 63.100 0.046 0.000 0.788 44 P CB 1.225 32.942 31.700 0.028 0.000 0.949 45 E N 2.204 122.473 120.200 0.115 0.000 2.171 45 E HA -0.448 4.151 4.350 0.415 0.000 0.197 45 E C 2.025 178.709 176.600 0.139 0.000 0.997 45 E CA 3.526 60.072 56.400 0.243 0.000 0.810 45 E CB -0.113 29.741 29.700 0.256 0.000 0.738 45 E HN 0.001 8.370 8.360 0.015 0.000 0.467 46 E N -4.510 115.742 120.200 0.087 0.000 2.268 46 E HA -0.233 4.155 4.350 0.064 0.000 0.195 46 E C 0.657 177.293 176.600 0.060 0.000 0.995 46 E CA 1.964 58.402 56.400 0.063 0.000 0.836 46 E CB -0.622 29.104 29.700 0.043 0.000 0.763 46 E HN 0.453 8.836 8.360 0.071 0.020 0.491 47 N N -2.891 115.849 118.700 0.067 0.000 2.415 47 N HA -0.004 4.764 4.740 0.047 0.000 0.176 47 N C -0.338 175.212 175.510 0.067 0.000 1.042 47 N CA 0.590 53.674 53.050 0.057 0.000 0.902 47 N CB 0.778 39.294 38.487 0.048 0.000 0.986 47 N HN -0.123 8.116 8.380 0.079 0.188 0.447 48 I N 1.336 121.953 120.570 0.077 0.000 2.574 48 I HA -0.236 3.963 4.170 0.048 0.000 0.291 48 I C 0.092 176.238 176.117 0.049 0.000 1.131 48 I CA -0.030 61.303 61.300 0.055 0.000 1.352 48 I CB -2.049 35.972 38.000 0.035 0.000 1.431 48 I HN -0.589 7.528 8.210 0.099 0.153 0.543 49 L N 6.661 127.919 121.223 0.060 0.000 2.145 49 L HA -0.076 4.295 4.340 0.052 0.000 0.201 49 L C 0.430 177.326 176.870 0.043 0.000 1.075 49 L CA 0.937 55.812 54.840 0.059 0.000 0.773 49 L CB 0.429 42.537 42.059 0.081 0.000 0.936 49 L HN -0.188 8.087 8.230 0.074 0.000 0.451 50 D N -0.977 119.449 120.400 0.043 0.000 2.383 50 D HA 0.198 4.855 4.640 0.028 0.000 0.252 50 D C -0.832 175.469 176.300 0.001 0.000 1.166 50 D CA -1.526 52.489 54.000 0.026 0.000 0.879 50 D CB 0.298 41.117 40.800 0.032 0.000 1.164 50 D HN -0.431 7.974 8.370 0.058 0.000 0.462 51 P HA -0.179 4.232 4.420 -0.016 0.000 0.216 51 P C 1.404 178.691 177.300 -0.022 0.000 1.153 51 P CA 1.912 65.006 63.100 -0.010 0.000 0.844 51 P CB 0.558 32.258 31.700 -0.000 0.000 0.787 52 R N -1.841 118.650 120.500 -0.014 0.000 2.159 52 R HA -0.341 3.990 4.340 -0.014 0.000 0.249 52 R C 2.345 178.625 176.300 -0.033 0.000 1.136 52 R CA 3.633 59.722 56.100 -0.017 0.000 0.951 52 R CB -0.885 29.409 30.300 -0.011 0.000 0.876 52 R HN 0.382 8.648 8.270 -0.006 0.000 0.440 53 L N -2.188 119.006 121.223 -0.049 0.000 1.971 53 L HA -0.307 3.988 4.340 -0.075 0.000 0.215 53 L C 2.830 179.632 176.870 -0.114 0.000 1.072 53 L CA 2.726 57.514 54.840 -0.087 0.000 0.758 53 L CB -0.837 41.154 42.059 -0.114 0.000 0.889 53 L HN -0.482 7.727 8.230 -0.038 -0.002 0.433 54 L N -2.571 118.571 121.223 -0.136 0.000 1.990 54 L HA -0.481 3.665 4.340 -0.323 0.000 0.213 54 L C 2.351 179.185 176.870 -0.061 0.000 1.072 54 L CA 3.006 57.744 54.840 -0.169 0.000 0.755 54 L CB -0.524 41.460 42.059 -0.125 0.000 0.889 54 L HN -0.895 7.269 8.230 -0.111 0.000 0.432 55 L N -2.380 118.824 121.223 -0.032 0.000 1.990 55 L HA -0.457 4.032 4.340 -0.002 -0.151 0.213 55 L C 2.383 179.256 176.870 0.006 0.000 1.072 55 L CA 2.870 57.705 54.840 -0.008 0.000 0.755 55 L CB -0.997 41.056 42.059 -0.010 0.000 0.889 55 L HN -0.006 8.201 8.230 -0.038 0.000 0.432 56 A N -1.796 121.027 122.820 0.005 0.000 1.954 56 A HA -0.399 3.923 4.320 0.005 0.000 0.222 56 A C 2.061 179.686 177.584 0.069 0.000 1.199 56 A CA 3.070 55.120 52.037 0.023 0.000 0.657 56 A CB -0.859 18.151 19.000 0.016 0.000 0.823 56 A HN 0.093 8.236 8.150 -0.010 0.000 0.463 57 F N -0.670 119.220 119.950 -0.099 0.000 2.118 57 F HA -0.325 4.171 4.527 -0.051 0.000 0.293 57 F C 1.711 177.488 175.800 -0.039 0.000 1.102 57 F CA 2.690 60.642 58.000 -0.080 0.000 1.247 57 F CB 0.218 39.129 39.000 -0.149 0.000 1.017 57 F HN -0.746 7.543 8.300 0.142 0.097 0.475 58 Q N -1.296 118.543 119.800 0.065 0.000 2.224 58 Q HA -0.595 3.763 4.340 0.030 0.000 0.213 58 Q C 2.639 178.613 176.000 -0.043 0.000 0.998 58 Q CA 3.588 59.397 55.803 0.011 0.000 0.895 58 Q CB -0.409 28.346 28.738 0.028 0.000 0.926 58 Q HN 0.383 8.723 8.270 0.116 0.000 0.417 59 K N -2.503 117.869 120.400 -0.048 0.000 2.025 59 K HA -0.332 3.969 4.320 -0.031 0.000 0.207 59 K C 2.608 179.159 176.600 -0.082 0.000 1.049 59 K CA 3.102 59.358 56.287 -0.053 0.000 0.933 59 K CB -0.227 32.243 32.500 -0.050 0.000 0.714 59 K HN -0.007 8.209 8.250 -0.029 0.016 0.438 60 K N -0.531 119.773 120.400 -0.159 0.000 2.057 60 K HA -0.214 4.258 4.320 -0.119 -0.223 0.207 60 K C 2.593 179.059 176.600 -0.222 0.000 1.049 60 K CA 2.712 58.875 56.287 -0.207 0.000 0.931 60 K CB -0.219 32.092 32.500 -0.315 0.000 0.714 60 K HN -0.216 7.851 8.250 -0.165 0.083 0.440 61 E N -1.742 118.263 120.200 -0.325 0.000 2.136 61 E HA -0.406 3.765 4.350 -0.299 0.000 0.208 61 E C 1.932 178.491 176.600 -0.068 0.000 1.035 61 E CA 3.009 59.275 56.400 -0.224 0.000 0.838 61 E CB -0.683 28.934 29.700 -0.138 0.000 0.748 61 E HN 0.135 8.249 8.360 -0.409 0.000 0.459 62 H N -0.240 118.764 119.070 -0.110 0.000 2.292 62 H HA -0.341 4.184 4.556 -0.051 0.000 0.292 62 H C 2.014 177.305 175.328 -0.063 0.000 1.100 62 H CA 2.840 58.847 56.048 -0.068 0.000 1.238 62 H CB -0.010 29.718 29.762 -0.056 0.000 1.355 62 H HN -0.670 7.643 8.280 0.063 0.005 0.484 63 E N -2.883 117.425 120.200 0.180 0.000 2.108 63 E HA -0.354 4.124 4.350 0.214 0.000 0.203 63 E C 1.277 177.874 176.600 -0.005 0.000 1.022 63 E CA 2.478 58.942 56.400 0.107 0.000 0.823 63 E CB -0.544 29.177 29.700 0.035 0.000 0.744 63 E HN -0.285 8.091 8.360 0.158 0.079 0.456 64 K N -2.986 117.389 120.400 -0.041 0.000 2.032 64 K HA -0.220 4.083 4.320 -0.028 0.000 0.209 64 K C 0.844 177.403 176.600 -0.068 0.000 1.048 64 K CA 1.349 57.609 56.287 -0.046 0.000 0.927 64 K CB 0.199 32.673 32.500 -0.043 0.000 0.712 64 K HN -0.362 7.772 8.250 -0.052 0.085 0.441 65 E N -0.946 119.184 120.200 -0.116 0.000 2.392 65 E HA -0.079 4.213 4.350 -0.097 0.000 0.259 65 E C -0.854 175.632 176.600 -0.191 0.000 1.108 65 E CA -0.332 55.979 56.400 -0.149 0.000 0.916 65 E CB 0.922 30.513 29.700 -0.182 0.000 0.989 65 E HN -0.738 7.473 8.360 -0.123 0.075 0.432 66 V N 1.313 121.141 119.914 -0.143 0.000 3.279 66 V HA 0.021 4.058 4.120 -0.139 0.000 0.213 66 V C -0.567 175.466 176.094 -0.102 0.000 1.335 66 V CA 0.736 62.967 62.300 -0.116 0.000 1.317 66 V CB 1.217 33.003 31.823 -0.061 0.000 1.209 66 V HN 0.235 8.358 8.190 -0.112 0.000 0.525 67 Q N 1.976 121.731 119.800 -0.075 0.000 2.315 67 Q HA -0.066 4.250 4.340 -0.040 0.000 0.289 67 Q C -0.020 175.943 176.000 -0.062 0.000 1.044 67 Q CA 0.636 56.407 55.803 -0.053 0.000 0.920 67 Q CB 0.145 28.860 28.738 -0.039 0.000 1.214 67 Q HN -0.162 8.067 8.270 -0.068 0.000 0.392 68 N N 4.328 123.005 118.700 -0.039 0.000 3.091 68 N HA -0.041 4.675 4.740 -0.040 0.000 0.301 68 N C -1.210 174.290 175.510 -0.017 0.000 1.325 68 N CA -0.041 52.993 53.050 -0.027 0.000 1.143 68 N CB -1.398 37.086 38.487 -0.006 0.000 1.450 68 N HN 0.385 8.748 8.380 -0.028 0.000 0.542 69 S N -0.267 115.419 115.700 -0.023 0.000 2.718 69 S HA 0.268 4.733 4.470 -0.008 0.000 0.294 69 S C -0.425 174.167 174.600 -0.013 0.000 1.157 69 S CA -0.433 57.759 58.200 -0.014 0.000 1.121 69 S CB 1.091 64.284 63.200 -0.013 0.000 1.015 69 S HN -0.571 7.624 8.310 -0.035 0.094 0.479 70 G N 3.462 112.259 108.800 -0.006 0.000 2.448 70 G HA2 0.348 4.305 3.960 -0.005 0.000 0.324 70 G HA3 0.348 4.309 3.960 0.002 0.000 0.324 70 G C -2.516 172.387 174.900 0.004 0.000 1.203 70 G CA -1.948 43.151 45.100 -0.001 0.000 0.954 70 G HN 0.127 8.416 8.290 -0.002 0.000 0.480 71 P HA 0.275 4.698 4.420 0.006 0.000 0.269 71 P C -1.283 176.023 177.300 0.010 0.000 1.252 71 P CA 0.069 63.174 63.100 0.008 0.000 0.780 71 P CB 0.066 31.771 31.700 0.009 0.000 0.829 72 S N 2.428 118.134 115.700 0.009 0.000 2.588 72 S HA 0.148 4.625 4.470 0.011 0.000 0.269 72 S C -1.056 173.549 174.600 0.008 0.000 1.157 72 S CA -0.256 57.950 58.200 0.010 0.000 0.824 72 S CB 1.990 65.196 63.200 0.011 0.000 1.126 72 S HN 0.119 8.433 8.310 0.007 0.000 0.464 73 S N 2.959 118.664 115.700 0.008 0.000 2.567 73 S HA 0.301 4.775 4.470 0.007 0.000 0.262 73 S C -0.246 174.358 174.600 0.007 0.000 1.237 73 S CA -0.079 58.125 58.200 0.007 0.000 1.093 73 S CB -0.561 62.643 63.200 0.007 0.000 1.095 73 S HN 0.220 8.536 8.310 0.009 0.000 0.489 74 G N 0.000 108.804 108.800 0.006 0.000 0.000 74 G HA2 0.000 nan 3.960 nan 0.000 0.000 74 G HA3 0.000 3.964 3.960 0.006 0.000 0.000 74 G CA 0.000 45.103 45.100 0.006 0.000 0.000 74 G HN 0.000 8.294 8.290 0.006 0.000 0.000