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 1wff_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGIHH LPPVKAPLQT KKKIMKHCFL CGKKTGLATS FECRCGNNFC DATA SEQUENCE ASHRYAEAHG CNYDYKSAGR RYLEEANPVS GPSSG 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 3.960 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 45.100 45.100 0.001 0.000 0.502 2 S N -0.035 115.665 115.700 0.001 0.000 2.656 2 S HA 0.742 5.213 4.470 0.001 0.000 0.265 2 S C -1.613 172.988 174.600 0.001 0.000 1.132 2 S CA -0.827 57.374 58.200 0.001 0.000 0.819 2 S CB 1.867 65.068 63.200 0.001 0.000 1.119 2 S HN 0.846 9.156 8.310 0.001 0.000 0.476 3 S N -0.657 115.044 115.700 0.001 0.000 2.627 3 S HA 0.589 5.060 4.470 0.002 0.000 0.268 3 S C -2.033 172.568 174.600 0.002 0.000 1.130 3 S CA -0.095 58.106 58.200 0.002 0.000 0.819 3 S CB 1.531 64.732 63.200 0.001 0.000 1.100 3 S HN 0.963 9.274 8.310 0.001 0.000 0.465 4 G N 1.758 110.559 108.800 0.002 0.000 2.340 4 G HA2 0.452 4.414 3.960 0.002 0.000 0.298 4 G HA3 0.452 4.414 3.960 0.002 0.000 0.298 4 G C -2.445 172.457 174.900 0.003 0.000 1.498 4 G CA -0.296 44.806 45.100 0.002 0.000 0.847 4 G HN 0.392 8.683 8.290 0.002 0.000 0.594 5 S N -0.817 114.885 115.700 0.003 0.000 2.636 5 S HA 0.750 5.223 4.470 0.005 0.000 0.268 5 S C -1.483 173.120 174.600 0.005 0.000 1.159 5 S CA -0.346 57.856 58.200 0.004 0.000 0.815 5 S CB 2.185 65.387 63.200 0.004 0.000 1.130 5 S HN 0.393 8.705 8.310 0.003 0.000 0.471 6 S N -0.401 115.303 115.700 0.006 0.000 2.636 6 S HA 0.581 5.054 4.470 0.006 0.000 0.266 6 S C -1.474 173.132 174.600 0.010 0.000 1.147 6 S CA -0.070 58.134 58.200 0.007 0.000 0.815 6 S CB 1.847 65.053 63.200 0.009 0.000 1.119 6 S HN 0.504 8.818 8.310 0.007 0.000 0.470 7 G N 0.015 108.822 108.800 0.012 0.000 2.642 7 G HA2 0.735 4.703 3.960 0.014 0.000 0.293 7 G HA3 0.735 4.700 3.960 0.010 0.000 0.293 7 G C -1.910 173.005 174.900 0.026 0.000 1.341 7 G CA -0.599 44.510 45.100 0.014 0.000 0.916 7 G HN 0.314 8.611 8.290 0.012 0.000 0.474 8 I N -2.825 117.762 120.570 0.029 0.000 3.264 8 I HA 0.871 5.088 4.170 0.077 0.000 0.315 8 I C -0.742 175.404 176.117 0.048 0.000 1.154 8 I CA -1.599 59.730 61.300 0.048 0.000 0.962 8 I CB 2.508 40.524 38.000 0.027 0.000 1.265 8 I HN 0.786 9.008 8.210 0.020 0.000 0.463 9 H N -1.525 117.488 119.070 -0.096 0.000 2.943 9 H HA 0.767 5.081 4.556 -0.403 0.000 0.323 9 H C -1.918 173.311 175.328 -0.165 0.000 1.296 9 H CA -0.591 55.315 56.048 -0.235 0.000 1.155 9 H CB 2.213 31.870 29.762 -0.175 0.000 1.882 9 H HN 0.766 9.063 8.280 0.030 0.000 0.553 10 H N -1.136 117.785 119.070 -0.248 0.000 2.960 10 H HA 0.518 4.776 4.556 -0.497 0.000 0.323 10 H C -2.351 172.944 175.328 -0.055 0.000 1.326 10 H CA -1.395 54.489 56.048 -0.273 0.000 1.124 10 H CB 3.214 32.902 29.762 -0.124 0.000 1.853 10 H HN 0.461 8.451 8.280 -0.483 0.000 0.536 11 L N 1.289 122.601 121.223 0.147 0.000 2.588 11 L HA 0.229 4.678 4.340 0.181 0.000 0.263 11 L C -2.623 174.290 176.870 0.071 0.000 0.935 11 L CA -1.499 53.422 54.840 0.134 0.000 0.891 11 L CB 1.755 43.889 42.059 0.125 0.000 1.318 11 L HN 0.080 8.363 8.230 0.089 0.000 0.409 12 P HA 0.357 4.779 4.420 0.004 0.000 0.271 12 P C -2.339 174.973 177.300 0.021 0.000 1.218 12 P CA -0.731 62.383 63.100 0.023 0.000 0.780 12 P CB -0.511 31.201 31.700 0.020 0.000 0.901 13 P HA 0.132 4.559 4.420 0.012 0.000 0.272 13 P C -1.631 175.675 177.300 0.009 0.000 1.223 13 P CA -0.184 62.921 63.100 0.008 0.000 0.784 13 P CB 1.106 32.807 31.700 0.001 0.000 0.923 14 V N 0.944 120.864 119.914 0.010 0.000 2.555 14 V HA 0.298 4.423 4.120 0.009 0.000 0.302 14 V C -1.296 174.801 176.094 0.006 0.000 1.038 14 V CA -0.647 61.658 62.300 0.009 0.000 0.887 14 V CB 0.903 32.733 31.823 0.012 0.000 0.991 14 V HN -0.041 8.155 8.190 0.010 0.000 0.434 15 K N 6.507 126.910 120.400 0.005 0.000 2.636 15 K HA 0.168 4.490 4.320 0.003 0.000 0.268 15 K C -2.212 174.389 176.600 0.002 0.000 0.958 15 K CA -0.107 56.182 56.287 0.003 0.000 0.875 15 K CB 1.603 34.104 32.500 0.002 0.000 1.382 15 K HN 0.245 8.498 8.250 0.005 0.000 0.405 16 A N 3.633 126.454 122.820 0.002 0.000 2.398 16 A HA 0.386 4.707 4.320 0.001 0.000 0.301 16 A C -2.613 174.971 177.584 0.001 0.000 1.041 16 A CA -1.294 50.744 52.037 0.001 0.000 0.711 16 A CB 1.190 20.191 19.000 0.002 0.000 1.240 16 A HN 0.355 8.506 8.150 0.002 0.000 0.420 17 P HA 0.029 4.449 4.420 -0.001 0.000 0.264 17 P C -1.339 175.961 177.300 -0.000 0.000 1.537 17 P CA -0.062 63.037 63.100 -0.000 0.000 1.189 17 P CB -1.072 30.628 31.700 -0.001 0.000 1.687 18 L N 4.833 126.056 121.223 -0.000 0.000 2.454 18 L HA 0.008 4.348 4.340 -0.000 0.000 0.284 18 L C -0.163 176.706 176.870 -0.001 0.000 1.139 18 L CA -0.281 54.558 54.840 -0.001 0.000 0.911 18 L CB -1.221 40.837 42.059 -0.000 0.000 1.262 18 L HN -0.078 8.152 8.230 -0.000 0.000 0.453 19 Q N 5.698 125.497 119.800 -0.001 0.000 2.204 19 Q HA 0.274 4.613 4.340 -0.002 0.000 0.254 19 Q C -0.437 175.562 176.000 -0.002 0.000 0.981 19 Q CA -0.470 55.333 55.803 -0.002 0.000 0.897 19 Q CB 1.655 30.392 28.738 -0.001 0.000 1.273 19 Q HN 0.055 8.324 8.270 -0.001 0.000 0.464 20 T N 2.644 117.196 114.554 -0.002 0.000 3.041 20 T HA 0.222 4.571 4.350 -0.002 0.000 0.321 20 T C -1.703 172.995 174.700 -0.003 0.000 1.184 20 T CA -0.622 61.477 62.100 -0.003 0.000 1.050 20 T CB 0.876 69.742 68.868 -0.003 0.000 1.159 20 T HN 0.049 8.288 8.240 -0.003 0.000 0.469 21 K N 2.500 122.899 120.400 -0.003 0.000 2.523 21 K HA 0.433 4.750 4.320 -0.005 0.000 0.257 21 K C -2.452 174.146 176.600 -0.004 0.000 0.932 21 K CA -0.899 55.386 56.287 -0.003 0.000 0.812 21 K CB 3.728 36.227 32.500 -0.002 0.000 1.326 21 K HN 0.511 8.759 8.250 -0.002 0.000 0.433 22 K N 1.506 121.903 120.400 -0.005 0.000 2.575 22 K HA 0.141 4.459 4.320 -0.003 0.000 0.271 22 K C -2.056 174.539 176.600 -0.008 0.000 1.013 22 K CA -0.502 55.782 56.287 -0.006 0.000 0.939 22 K CB 1.365 33.861 32.500 -0.007 0.000 1.328 22 K HN 0.187 8.433 8.250 -0.006 0.000 0.450 23 K N 3.271 123.667 120.400 -0.008 0.000 2.371 23 K HA 0.343 4.654 4.320 -0.015 0.000 0.251 23 K C -0.728 175.864 176.600 -0.013 0.000 0.934 23 K CA -0.810 55.470 56.287 -0.011 0.000 0.798 23 K CB 1.507 34.001 32.500 -0.009 0.000 1.204 23 K HN 0.072 8.319 8.250 -0.004 0.000 0.427 24 I N 2.736 123.292 120.570 -0.023 0.000 2.648 24 I HA -0.070 4.081 4.170 -0.031 0.000 0.284 24 I C 0.029 176.129 176.117 -0.029 0.000 1.153 24 I CA 0.050 61.330 61.300 -0.033 0.000 1.426 24 I CB 0.296 38.267 38.000 -0.048 0.000 1.381 24 I HN 0.391 8.586 8.210 -0.025 0.000 0.571 25 M N 7.230 126.812 119.600 -0.031 0.000 2.065 25 M HA 0.241 4.723 4.480 0.002 0.000 0.308 25 M C -1.333 174.912 176.300 -0.091 0.000 0.939 25 M CA -0.921 54.375 55.300 -0.006 0.000 0.890 25 M CB -0.409 32.223 32.600 0.054 0.000 1.383 25 M HN 0.129 8.396 8.290 -0.038 0.000 0.381 26 K N 3.463 123.780 120.400 -0.138 0.000 2.098 26 K HA 0.125 4.126 4.320 -0.532 0.000 0.244 26 K C -1.368 175.092 176.600 -0.234 0.000 1.014 26 K CA -0.676 55.426 56.287 -0.307 0.000 0.917 26 K CB 1.594 33.982 32.500 -0.185 0.000 1.072 26 K HN 0.344 8.547 8.250 -0.079 0.000 0.477 27 H N -5.790 113.286 119.070 0.009 0.000 3.153 27 H HA 0.130 4.897 4.556 0.033 -0.190 0.323 27 H C -1.525 173.829 175.328 0.043 0.000 1.096 27 H CA -0.985 55.081 56.048 0.030 0.000 1.385 27 H CB 0.586 30.366 29.762 0.031 0.000 2.027 27 H HN 0.088 8.082 8.280 -0.477 0.000 0.499 28 C N 3.254 122.678 119.300 0.205 0.000 2.354 28 C HA -0.370 4.370 4.460 0.121 -0.208 0.388 28 C C 0.801 175.925 174.990 0.224 0.000 1.441 28 C CA 1.729 60.869 59.018 0.203 0.000 1.562 28 C CB -0.160 27.750 27.740 0.283 0.000 2.552 28 C HN 0.488 8.835 8.230 0.196 0.000 0.583 29 F N 8.179 128.084 119.950 -0.075 0.000 2.698 29 F HA 0.040 4.585 4.527 0.031 0.000 0.295 29 F C 0.112 176.011 175.800 0.165 0.000 1.124 29 F CA 1.952 59.921 58.000 -0.051 0.000 1.426 29 F CB 1.198 39.997 39.000 -0.334 0.000 1.120 29 F HN 0.473 8.727 8.300 -0.077 0.000 0.583 30 L N 0.647 122.096 121.223 0.377 0.000 2.013 30 L HA -0.102 4.312 4.340 0.124 0.000 0.204 30 L C 1.114 178.040 176.870 0.094 0.000 1.081 30 L CA 2.081 57.072 54.840 0.251 0.000 0.751 30 L CB 0.375 42.623 42.059 0.315 0.000 0.901 30 L HN -0.329 8.237 8.230 0.621 0.037 0.440 31 C N -3.488 115.942 119.300 0.217 0.000 2.538 31 C HA 0.139 4.650 4.460 0.085 0.000 0.281 31 C C 0.555 175.593 174.990 0.079 0.000 1.320 31 C CA 0.114 59.223 59.018 0.152 0.000 1.714 31 C CB 0.931 28.829 27.740 0.262 0.000 2.095 31 C HN -0.170 8.293 8.230 0.388 0.000 0.497 32 G N 0.165 109.033 108.800 0.113 0.000 2.155 32 G HA2 -0.298 3.959 3.960 0.096 0.000 0.135 32 G HA3 -0.298 3.653 3.960 -0.015 0.000 0.135 32 G C -1.217 173.720 174.900 0.062 0.000 1.023 32 G CA -0.490 44.644 45.100 0.056 0.000 0.688 32 G HN -0.188 8.215 8.290 0.187 0.000 0.499 33 K N 1.191 121.657 120.400 0.110 0.000 2.249 33 K HA 0.131 4.486 4.320 0.059 0.000 0.280 33 K C -0.554 176.121 176.600 0.123 0.000 1.033 33 K CA -0.705 55.636 56.287 0.089 0.000 0.946 33 K CB 1.476 34.018 32.500 0.070 0.000 1.005 33 K HN -0.681 7.656 8.250 0.145 0.000 0.469 34 K N 5.896 126.357 120.400 0.102 0.000 2.511 34 K HA -0.219 4.205 4.320 0.173 0.000 0.280 34 K C 0.424 177.082 176.600 0.096 0.000 1.008 34 K CA 1.289 57.645 56.287 0.115 0.000 1.050 34 K CB -0.966 31.580 32.500 0.076 0.000 0.889 34 K HN 0.537 8.829 8.250 0.070 0.000 0.484 35 T N -0.478 114.127 114.554 0.086 0.000 3.177 35 T HA 0.190 4.796 4.350 0.071 -0.214 0.262 35 T C 1.182 175.886 174.700 0.006 0.000 0.959 35 T CA 0.391 62.527 62.100 0.060 0.000 0.996 35 T CB 2.296 71.212 68.868 0.081 0.000 1.185 35 T HN -0.446 7.849 8.240 0.092 0.000 0.486 36 G N 2.913 111.705 108.800 -0.014 0.000 2.875 36 G HA2 -0.369 3.552 3.960 -0.066 0.000 0.220 36 G HA3 -0.369 3.565 3.960 -0.043 0.000 0.220 36 G C 1.325 176.203 174.900 -0.036 0.000 1.293 36 G CA 2.148 47.222 45.100 -0.043 0.000 0.789 36 G HN -0.762 7.408 8.290 -0.006 0.116 0.677 37 L N -0.218 120.995 121.223 -0.016 0.000 2.058 37 L HA -0.364 3.963 4.340 -0.021 0.000 0.226 37 L C -0.237 176.617 176.870 -0.026 0.000 1.089 37 L CA 2.387 57.218 54.840 -0.016 0.000 0.799 37 L CB -0.046 42.013 42.059 0.000 0.000 0.900 37 L HN 0.250 8.478 8.230 -0.004 0.000 0.442 38 A N -5.730 117.078 122.820 -0.019 0.000 2.604 38 A HA 0.127 4.411 4.320 -0.059 0.000 0.295 38 A C -1.710 175.868 177.584 -0.010 0.000 1.067 38 A CA -0.621 51.399 52.037 -0.029 0.000 0.683 38 A CB 2.189 21.181 19.000 -0.012 0.000 1.281 38 A HN -0.412 7.738 8.150 -0.004 -0.003 0.407 39 T N -1.017 113.518 114.554 -0.031 0.000 4.125 39 T HA -0.367 4.040 4.350 0.095 0.000 0.357 39 T C -1.909 172.836 174.700 0.075 0.000 0.756 39 T CA 1.021 63.166 62.100 0.075 0.000 1.980 39 T CB -1.775 67.183 68.868 0.151 0.000 1.834 39 T HN 0.276 8.468 8.240 -0.081 0.000 0.876 40 S N -2.020 113.536 115.700 -0.240 0.000 2.482 40 S HA 0.470 4.997 4.470 0.096 0.000 0.303 40 S C -1.517 172.776 174.600 -0.511 0.000 1.091 40 S CA -1.412 56.690 58.200 -0.163 0.000 1.057 40 S CB 3.093 66.209 63.200 -0.142 0.000 1.031 40 S HN -0.605 7.459 8.310 -0.409 0.000 0.485 41 F N 1.847 121.787 119.950 -0.015 0.000 2.643 41 F HA 0.272 4.784 4.527 -0.026 0.000 0.314 41 F C -1.412 174.389 175.800 0.002 0.000 1.096 41 F CA -1.006 56.986 58.000 -0.014 0.000 0.953 41 F CB 4.150 43.132 39.000 -0.030 0.000 1.345 41 F HN -0.010 8.462 8.300 0.288 0.000 0.468 42 E N 0.034 120.348 120.200 0.190 0.000 2.212 42 E HA 0.281 4.681 4.350 0.083 0.000 0.268 42 E C -1.325 175.373 176.600 0.164 0.000 0.902 42 E CA -1.452 55.015 56.400 0.113 0.000 0.779 42 E CB 2.478 32.197 29.700 0.032 0.000 1.172 42 E HN 0.064 8.547 8.360 0.205 0.000 0.409 43 C N 3.280 122.698 119.300 0.196 0.000 2.401 43 C HA 0.293 4.894 4.460 0.236 0.000 0.356 43 C C 0.303 175.380 174.990 0.144 0.000 1.192 43 C CA -2.149 57.029 59.018 0.267 0.000 2.028 43 C CB 2.651 30.723 27.740 0.553 0.000 2.344 43 C HN 0.104 8.423 8.230 0.148 0.000 0.525 44 R N 0.434 121.030 120.500 0.159 0.000 2.139 44 R HA -0.312 3.980 4.340 -0.081 0.000 0.243 44 R C 0.819 176.948 176.300 -0.285 0.000 1.145 44 R CA 2.617 58.715 56.100 -0.003 0.000 0.976 44 R CB -0.649 29.860 30.300 0.349 0.000 0.866 44 R HN 0.521 8.928 8.270 0.229 0.000 0.449 45 C N -6.627 112.689 119.300 0.027 0.000 2.467 45 C HA 0.249 4.634 4.460 -0.125 0.000 0.279 45 C C 1.092 176.046 174.990 -0.060 0.000 1.347 45 C CA -0.112 58.913 59.018 0.011 0.000 1.748 45 C CB 1.120 29.002 27.740 0.235 0.000 1.977 45 C HN -0.174 8.180 8.230 0.246 0.024 0.501 46 G N 1.231 110.015 108.800 -0.027 0.000 2.436 46 G HA2 -0.291 3.659 3.960 -0.076 0.000 0.204 46 G HA3 -0.291 3.602 3.960 -0.113 0.000 0.204 46 G C -1.011 173.804 174.900 -0.143 0.000 1.026 46 G CA -0.232 44.816 45.100 -0.086 0.000 0.658 46 G HN -0.035 8.172 8.290 0.058 0.117 0.499 47 N N 2.588 121.163 118.700 -0.208 0.000 2.293 47 N HA -0.210 4.220 4.740 -0.516 0.000 0.253 47 N C -0.998 174.128 175.510 -0.639 0.000 1.248 47 N CA 1.157 53.899 53.050 -0.515 0.000 0.845 47 N CB 0.328 38.416 38.487 -0.665 0.000 1.073 47 N HN -0.321 7.924 8.380 -0.115 0.065 0.464 48 N N 1.537 119.876 118.700 -0.602 0.000 2.444 48 N HA 0.185 4.952 4.740 -0.216 -0.157 0.271 48 N C -1.826 173.362 175.510 -0.536 0.000 1.069 48 N CA -0.364 52.450 53.050 -0.393 0.000 0.965 48 N CB 1.031 39.389 38.487 -0.214 0.000 1.092 48 N HN -0.066 7.995 8.380 -0.531 0.000 0.476 49 F N -0.065 119.938 119.950 0.088 0.000 2.639 49 F HA 0.343 4.955 4.527 0.141 0.000 0.339 49 F C -0.421 175.468 175.800 0.148 0.000 1.071 49 F CA -1.373 56.701 58.000 0.122 0.000 0.994 49 F CB 4.391 43.460 39.000 0.114 0.000 1.341 49 F HN -0.497 7.886 8.300 0.138 0.000 0.498 50 C N -3.692 115.809 119.300 0.334 0.000 2.422 50 C HA 0.531 5.128 4.460 0.228 0.000 0.364 50 C C 1.619 176.621 174.990 0.021 0.000 1.251 50 C CA -2.620 56.498 59.018 0.168 0.000 2.441 50 C CB 1.955 29.721 27.740 0.044 0.000 2.393 50 C HN 0.016 8.499 8.230 0.423 0.000 0.606 51 A N 1.808 124.620 122.820 -0.014 0.000 2.084 51 A HA -0.379 3.323 4.320 -1.029 0.000 0.221 51 A C 0.376 177.791 177.584 -0.281 0.000 1.161 51 A CA 2.756 54.583 52.037 -0.350 0.000 0.653 51 A CB -0.709 18.252 19.000 -0.065 0.000 0.802 51 A HN 0.818 9.050 8.150 0.138 0.000 0.457 52 S N -3.213 112.377 115.700 -0.182 0.000 2.425 52 S HA -0.056 4.411 4.470 -0.005 0.000 0.225 52 S C 0.847 175.445 174.600 -0.003 0.000 1.024 52 S CA 1.327 59.438 58.200 -0.149 0.000 0.951 52 S CB 0.396 63.389 63.200 -0.345 0.000 0.796 52 S HN -0.102 8.045 8.310 -0.181 0.054 0.498 53 H N -0.781 118.335 119.070 0.077 0.000 2.512 53 H HA 0.304 4.931 4.556 0.119 0.000 0.276 53 H C 0.376 175.743 175.328 0.066 0.000 1.126 53 H CA -0.997 55.105 56.048 0.090 0.000 1.060 53 H CB 0.413 30.224 29.762 0.082 0.000 1.646 53 H HN -0.318 7.764 8.280 -0.142 0.113 0.571 54 R N -0.038 120.424 120.500 -0.063 0.000 2.148 54 R HA -0.241 4.208 4.340 0.180 0.000 0.227 54 R C -1.042 175.158 176.300 -0.167 0.000 1.103 54 R CA 1.869 57.853 56.100 -0.194 0.000 0.983 54 R CB -0.198 29.591 30.300 -0.853 0.000 0.874 54 R HN -0.391 7.678 8.270 -0.215 0.072 0.451 55 Y N -2.948 117.353 120.300 0.002 0.000 2.336 55 Y HA -0.030 4.505 4.550 -0.024 0.000 0.331 55 Y C 0.801 176.601 175.900 -0.168 0.000 1.211 55 Y CA -1.442 56.628 58.100 -0.051 0.000 1.346 55 Y CB 0.030 38.436 38.460 -0.090 0.000 1.271 55 Y HN -0.713 7.419 8.280 -0.199 0.028 0.538 56 A N 2.434 125.226 122.820 -0.047 0.000 1.859 56 A HA -0.364 3.577 4.320 -0.632 0.000 0.217 56 A C 2.097 179.388 177.584 -0.487 0.000 1.198 56 A CA 3.027 54.872 52.037 -0.321 0.000 0.629 56 A CB -0.347 18.665 19.000 0.021 0.000 0.830 56 A HN 0.426 8.603 8.150 0.045 0.000 0.446 57 E N -0.792 119.308 120.200 -0.166 0.000 2.097 57 E HA -0.389 3.914 4.350 -0.078 0.000 0.196 57 E C 2.247 178.747 176.600 -0.165 0.000 1.000 57 E CA 2.586 58.917 56.400 -0.115 0.000 0.804 57 E CB -1.045 28.626 29.700 -0.049 0.000 0.740 57 E HN 0.434 8.745 8.360 -0.083 0.000 0.454 58 A N 0.783 123.529 122.820 -0.124 0.000 1.971 58 A HA -0.220 4.093 4.320 -0.012 0.000 0.222 58 A C 0.568 178.058 177.584 -0.157 0.000 1.182 58 A CA 2.222 54.232 52.037 -0.044 0.000 0.649 58 A CB -0.539 18.567 19.000 0.178 0.000 0.818 58 A HN 0.439 8.470 8.150 -0.057 0.085 0.458 59 H N -5.687 113.240 119.070 -0.237 0.000 2.528 59 H HA 0.121 4.515 4.556 -0.271 0.000 0.256 59 H C 0.097 175.349 175.328 -0.127 0.000 1.204 59 H CA -1.858 54.007 56.048 -0.305 0.000 0.955 59 H CB -0.587 28.752 29.762 -0.704 0.000 1.817 59 H HN -0.506 7.197 8.280 -0.747 0.129 0.579 60 G N 1.106 109.812 108.800 -0.158 0.000 2.385 60 G HA2 -0.567 3.362 3.960 -0.053 0.000 0.284 60 G HA3 -0.567 3.389 3.960 -0.008 0.000 0.284 60 G C -0.010 174.893 174.900 0.004 0.000 0.899 60 G CA 1.208 46.275 45.100 -0.056 0.000 1.204 60 G HN 0.001 8.040 8.290 -0.170 0.149 0.486 61 C N -0.112 119.130 119.300 -0.098 0.000 2.652 61 C HA -0.296 4.372 4.460 0.346 0.000 0.401 61 C C 0.391 175.456 174.990 0.125 0.000 1.292 61 C CA 1.401 60.500 59.018 0.134 0.000 1.785 61 C CB 0.093 27.984 27.740 0.251 0.000 2.659 61 C HN -0.107 7.806 8.230 -0.335 0.116 0.634 62 N N 2.676 121.474 118.700 0.163 0.000 2.545 62 N HA -0.008 4.732 4.740 -0.001 0.000 0.190 62 N C -0.290 175.201 175.510 -0.032 0.000 1.043 62 N CA 0.658 53.742 53.050 0.056 0.000 0.879 62 N CB 1.188 39.736 38.487 0.102 0.000 1.210 62 N HN 0.325 8.868 8.380 0.271 0.000 0.437 63 Y N 3.275 123.543 120.300 -0.054 0.000 3.032 63 Y HA -0.335 4.183 4.550 -0.054 0.000 0.344 63 Y C -1.061 174.626 175.900 -0.356 0.000 1.273 63 Y CA 0.084 58.127 58.100 -0.095 0.000 1.588 63 Y CB 0.684 39.177 38.460 0.056 0.000 1.209 63 Y HN -0.410 8.040 8.280 0.283 0.000 0.597 64 D N 6.762 126.624 120.400 -0.896 0.000 2.435 64 D HA -0.118 4.102 4.640 -0.699 0.000 0.230 64 D C -0.920 174.870 176.300 -0.849 0.000 1.215 64 D CA -0.328 53.205 54.000 -0.779 0.000 0.947 64 D CB -0.417 40.104 40.800 -0.465 0.000 1.048 64 D HN 0.152 8.040 8.370 -0.803 0.000 0.512 65 Y N 1.890 122.009 120.300 -0.301 0.000 2.833 65 Y HA 0.275 4.750 4.550 -0.124 0.000 0.339 65 Y C -1.040 174.848 175.900 -0.019 0.000 1.032 65 Y CA -3.423 54.629 58.100 -0.079 0.000 1.450 65 Y CB -1.788 36.779 38.460 0.178 0.000 1.296 65 Y HN -0.505 6.998 8.280 -1.293 0.000 0.535 66 K N 0.606 121.060 120.400 0.090 0.000 2.098 66 K HA -0.094 4.338 4.320 0.187 0.000 0.203 66 K C 1.485 178.131 176.600 0.076 0.000 1.051 66 K CA 1.247 57.595 56.287 0.103 0.000 0.957 66 K CB 0.174 32.686 32.500 0.021 0.000 0.738 66 K HN -0.699 7.568 8.250 -0.083 -0.067 0.447 67 S N -0.731 114.992 115.700 0.038 0.000 2.338 67 S HA -0.169 4.321 4.470 0.033 0.000 0.218 67 S C 0.317 174.955 174.600 0.064 0.000 1.032 67 S CA 2.163 60.386 58.200 0.039 0.000 0.999 67 S CB -0.305 62.907 63.200 0.019 0.000 0.905 67 S HN 0.130 8.440 8.310 -0.000 0.000 0.439 68 A N 0.825 123.701 122.820 0.093 0.000 2.910 68 A HA 0.129 4.496 4.320 0.079 0.000 0.316 68 A C -1.182 176.475 177.584 0.122 0.000 1.493 68 A CA -0.524 51.576 52.037 0.105 0.000 1.150 68 A CB -0.932 18.144 19.000 0.127 0.000 1.159 68 A HN -0.121 8.087 8.150 0.097 0.000 0.526 69 G N 1.501 110.353 108.800 0.087 0.000 3.014 69 G HA2 -0.227 3.756 3.960 0.038 0.000 0.683 69 G HA3 -0.227 3.770 3.960 0.061 0.000 0.683 69 G C -2.812 172.131 174.900 0.072 0.000 1.271 69 G CA -0.690 44.448 45.100 0.063 0.000 0.843 69 G HN -0.390 7.944 8.290 0.073 0.000 0.612 70 R N -1.463 119.058 120.500 0.035 0.000 2.747 70 R HA 0.374 4.767 4.340 0.089 0.000 0.272 70 R C -1.341 174.949 176.300 -0.017 0.000 1.032 70 R CA -1.104 55.026 56.100 0.050 0.000 0.896 70 R CB 1.913 32.257 30.300 0.073 0.000 1.253 70 R HN -0.143 8.135 8.270 0.012 0.000 0.461 71 R N -1.373 119.104 120.500 -0.038 0.000 2.977 71 R HA 0.164 4.400 4.340 -0.173 0.000 0.161 71 R C -0.706 175.452 176.300 -0.237 0.000 0.805 71 R CA -0.131 55.835 56.100 -0.224 0.000 1.044 71 R CB 1.092 31.113 30.300 -0.465 0.000 1.433 71 R HN 0.286 8.597 8.270 0.068 0.000 0.570 72 Y N 0.783 121.085 120.300 0.004 0.000 2.402 72 Y HA -0.069 4.481 4.550 -0.001 0.000 0.333 72 Y C -0.534 175.369 175.900 0.005 0.000 1.076 72 Y CA -0.167 57.935 58.100 0.003 0.000 1.299 72 Y CB 0.065 38.528 38.460 0.005 0.000 1.197 72 Y HN -0.354 7.966 8.280 0.068 0.000 0.517 73 L N 0.629 121.925 121.223 0.122 0.000 2.354 73 L HA 0.489 4.877 4.340 0.081 0.000 0.264 73 L C -1.034 175.874 176.870 0.064 0.000 1.008 73 L CA -0.591 54.294 54.840 0.075 0.000 0.819 73 L CB 2.148 44.230 42.059 0.038 0.000 1.339 73 L HN 0.037 8.329 8.230 0.104 0.000 0.420 74 E N 1.280 121.508 120.200 0.046 0.000 2.367 74 E HA 0.089 4.459 4.350 0.034 0.000 0.273 74 E C -1.341 175.273 176.600 0.023 0.000 0.903 74 E CA -1.028 55.392 56.400 0.034 0.000 0.764 74 E CB 1.530 31.248 29.700 0.031 0.000 1.252 74 E HN 0.134 8.520 8.360 0.044 0.000 0.446 75 E N 1.587 121.798 120.200 0.018 0.000 2.259 75 E HA 0.140 4.498 4.350 0.013 0.000 0.281 75 E C -0.373 176.234 176.600 0.011 0.000 1.037 75 E CA -0.434 55.974 56.400 0.013 0.000 0.854 75 E CB 0.545 30.251 29.700 0.011 0.000 1.051 75 E HN 0.175 8.546 8.360 0.018 0.000 0.409 76 A N 4.478 127.304 122.820 0.010 0.000 2.425 76 A HA 0.054 4.378 4.320 0.008 0.000 0.249 76 A C -0.153 177.435 177.584 0.006 0.000 1.084 76 A CA -0.389 51.653 52.037 0.008 0.000 0.781 76 A CB 0.768 19.773 19.000 0.008 0.000 1.019 76 A HN 0.132 8.289 8.150 0.011 0.000 0.490 77 N N 0.683 119.386 118.700 0.005 0.000 2.226 77 N HA -0.133 4.609 4.740 0.004 0.000 0.232 77 N C -1.457 174.055 175.510 0.004 0.000 1.255 77 N CA -0.951 52.101 53.050 0.004 0.000 0.855 77 N CB 0.197 38.685 38.487 0.003 0.000 1.095 77 N HN 0.048 8.431 8.380 0.005 0.000 0.444 78 P HA -0.006 4.416 4.420 0.003 0.000 0.269 78 P C -1.362 175.940 177.300 0.003 0.000 1.252 78 P CA 0.022 63.123 63.100 0.003 0.000 0.780 78 P CB -0.371 31.330 31.700 0.003 0.000 0.829 79 V N 2.562 122.477 119.914 0.003 0.000 2.715 79 V HA 0.328 4.449 4.120 0.002 0.000 0.310 79 V C 0.092 176.187 176.094 0.003 0.000 1.054 79 V CA -1.377 60.924 62.300 0.003 0.000 0.928 79 V CB 1.958 33.783 31.823 0.003 0.000 1.007 79 V HN -0.154 8.038 8.190 0.003 0.000 0.437 80 S N 4.607 120.309 115.700 0.002 0.000 2.362 80 S HA -0.099 4.372 4.470 0.002 0.000 0.221 80 S C 0.817 175.418 174.600 0.002 0.000 1.032 80 S CA 0.895 59.096 58.200 0.002 0.000 0.973 80 S CB 0.259 63.460 63.200 0.002 0.000 0.849 80 S HN 0.280 8.591 8.310 0.002 0.000 0.465 81 G N 4.431 113.232 108.800 0.002 0.000 2.261 81 G HA2 -0.137 3.825 3.960 0.003 0.000 0.220 81 G HA3 -0.137 3.825 3.960 0.003 0.000 0.220 81 G C -0.762 174.139 174.900 0.002 0.000 0.572 81 G CA -0.460 44.641 45.100 0.003 0.000 1.011 81 G HN 0.002 8.293 8.290 0.002 0.000 0.328 82 P HA 0.011 4.432 4.420 0.002 0.000 0.234 82 P C -0.020 177.281 177.300 0.002 0.000 1.167 82 P CA 0.383 63.484 63.100 0.002 0.000 0.763 82 P CB 0.539 32.240 31.700 0.002 0.000 0.835 83 S N -2.015 113.686 115.700 0.002 0.000 2.381 83 S HA -0.252 4.220 4.470 0.003 0.000 0.230 83 S C 0.587 175.189 174.600 0.003 0.000 1.052 83 S CA 1.555 59.757 58.200 0.003 0.000 1.068 83 S CB -0.025 63.176 63.200 0.003 0.000 0.918 83 S HN -0.244 7.988 8.310 0.003 0.080 0.448 84 S N 1.534 117.235 115.700 0.003 0.000 2.592 84 S HA 0.065 4.537 4.470 0.003 0.000 0.271 84 S C -0.570 174.031 174.600 0.002 0.000 1.326 84 S CA 0.891 59.093 58.200 0.003 0.000 1.024 84 S CB 1.089 64.291 63.200 0.003 0.000 0.921 84 S HN -0.465 7.846 8.310 0.003 0.000 0.527 85 G N 0.000 108.801 108.800 0.002 0.000 5.446 85 G HA2 0.000 nan 3.960 nan 0.000 0.244 85 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 85 G CA 0.000 45.101 45.100 0.002 0.000 0.502 85 G HN 0.000 8.291 8.290 0.002 0.000 0.925