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 1ug2_1_A DATA FIRST_RESID 1 DATA SEQUENCE GPSGSSGAGA LPKASEATVC ANNSKVSSTG EKVVLWTREA DRVILTMCQE DATA SEQUENCE QGAQPHTFSV ISQQLGNKTP VEVSHRFREL MQLFHTACES 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 0.000 0.000 0.244 1 G C 0.000 174.900 174.900 0.000 0.000 0.946 1 G CA 0.000 45.100 45.100 0.000 0.000 0.502 2 P HA 0.306 4.726 4.420 0.000 0.000 0.215 2 P C 0.362 177.662 177.300 0.000 0.000 1.160 2 P CA 0.415 63.515 63.100 0.000 0.000 0.869 2 P CB 0.008 31.708 31.700 0.000 0.000 0.782 3 S N -2.600 113.100 115.700 0.000 0.000 3.799 3 S HA -0.085 4.385 4.470 0.000 0.000 0.726 3 S C -0.216 174.384 174.600 0.000 0.000 1.480 3 S CA 1.279 59.479 58.200 0.000 0.000 1.488 3 S CB -0.581 62.620 63.200 0.000 0.000 0.408 3 S HN 0.249 8.559 8.310 0.000 0.000 0.868 4 G N 0.344 109.144 108.800 0.000 0.000 2.583 4 G HA2 0.651 4.611 3.960 0.000 0.000 0.280 4 G HA3 0.651 4.611 3.960 0.000 0.000 0.280 4 G C -1.735 173.165 174.900 0.000 0.000 1.376 4 G CA -0.022 45.078 45.100 0.000 0.000 1.043 4 G HN 0.449 8.739 8.290 0.000 0.000 0.538 5 S N -2.395 113.306 115.700 0.000 0.000 2.636 5 S HA 0.054 4.525 4.470 0.000 0.000 0.266 5 S C -1.329 173.271 174.600 0.000 0.000 1.147 5 S CA -0.155 58.046 58.200 0.000 0.000 0.815 5 S CB 0.716 63.916 63.200 0.000 0.000 1.119 5 S HN -0.101 8.209 8.310 0.000 0.000 0.470 6 S N 0.199 115.899 115.700 0.000 0.000 3.657 6 S HA -0.156 4.314 4.470 0.000 0.000 0.793 6 S C -1.711 172.889 174.600 0.000 0.000 1.375 6 S CA 0.681 58.881 58.200 0.000 0.000 1.212 6 S CB 0.504 63.704 63.200 0.000 0.000 0.468 6 S HN 0.153 8.463 8.310 0.000 0.000 0.550 7 G N 0.480 109.281 108.800 0.000 0.000 1.980 7 G HA2 0.003 3.963 3.960 0.000 0.000 0.198 7 G HA3 0.003 3.963 3.960 0.000 0.000 0.198 7 G C -2.430 172.470 174.900 0.000 0.000 1.587 7 G CA -0.246 44.855 45.100 0.000 0.000 0.975 7 G HN -0.341 7.950 8.290 0.000 0.000 0.682 8 A N 1.154 123.974 122.820 0.000 0.000 2.597 8 A HA 1.141 5.461 4.320 0.000 0.000 0.292 8 A C -0.110 177.474 177.584 0.000 0.000 1.057 8 A CA -0.049 51.988 52.037 0.000 0.000 0.674 8 A CB 1.735 20.736 19.000 0.000 0.000 1.278 8 A HN 2.267 10.418 8.150 0.000 0.000 0.416 9 G N -1.494 107.306 108.800 0.000 0.000 2.325 9 G HA2 0.833 4.794 3.960 0.000 0.000 0.297 9 G HA3 0.833 4.794 3.960 0.000 0.000 0.297 9 G C -1.212 173.688 174.900 0.000 0.000 1.448 9 G CA 0.540 45.640 45.100 0.000 0.000 0.838 9 G HN 2.108 10.398 8.290 0.000 0.000 0.579 10 A N -0.588 122.232 122.820 0.001 0.000 2.540 10 A HA 0.132 4.452 4.320 0.001 0.000 0.291 10 A C -1.753 175.832 177.584 0.001 0.000 1.083 10 A CA -0.286 51.751 52.037 0.001 0.000 0.650 10 A CB 0.491 19.492 19.000 0.001 0.000 1.292 10 A HN 0.053 8.203 8.150 0.001 0.000 0.435 11 L N -1.498 119.725 121.223 0.001 0.000 0.587 11 L HA -0.223 4.117 4.340 0.001 0.000 0.356 11 L C -1.986 174.884 176.870 0.001 0.000 0.984 11 L CA -0.186 54.655 54.840 0.001 0.000 1.223 11 L CB -0.680 41.379 42.059 0.001 0.000 0.012 11 L HN 0.108 8.338 8.230 0.001 0.000 0.092 12 P HA 0.169 4.589 4.420 0.001 0.000 0.277 12 P C -1.530 175.770 177.300 0.001 0.000 1.276 12 P CA -0.559 62.542 63.100 0.001 0.000 0.788 12 P CB 0.576 32.277 31.700 0.001 0.000 1.114 13 K N -1.550 118.851 120.400 0.001 0.000 2.109 13 K HA 0.030 4.351 4.320 0.001 0.000 0.243 13 K C -0.244 176.357 176.600 0.001 0.000 1.006 13 K CA -0.571 55.716 56.287 0.001 0.000 0.917 13 K CB 0.296 32.796 32.500 0.001 0.000 1.081 13 K HN -0.057 8.194 8.250 0.001 0.000 0.468 14 A N 0.746 123.566 122.820 0.001 0.000 2.586 14 A HA -0.069 4.252 4.320 0.001 0.000 0.231 14 A C -0.127 177.458 177.584 0.002 0.000 1.055 14 A CA 0.371 52.408 52.037 0.001 0.000 0.756 14 A CB -0.295 18.706 19.000 0.001 0.000 0.988 14 A HN 0.145 8.296 8.150 0.001 0.000 0.509 15 S N -0.527 115.174 115.700 0.002 0.000 2.739 15 S HA 0.379 4.850 4.470 0.002 0.000 0.306 15 S C -0.425 174.176 174.600 0.002 0.000 1.115 15 S CA -0.210 57.991 58.200 0.002 0.000 0.985 15 S CB 1.124 64.325 63.200 0.002 0.000 1.133 15 S HN 0.289 8.600 8.310 0.002 0.000 0.541 16 E N 0.430 120.631 120.200 0.002 0.000 2.322 16 E HA 0.429 4.781 4.350 0.002 0.000 0.257 16 E C -1.328 175.274 176.600 0.003 0.000 1.155 16 E CA -0.769 55.633 56.400 0.002 0.000 0.936 16 E CB 1.243 30.944 29.700 0.002 0.000 1.130 16 E HN 0.334 8.696 8.360 0.002 0.000 0.465 17 A N 0.505 123.327 122.820 0.003 0.000 2.309 17 A HA 0.407 4.729 4.320 0.004 0.000 0.317 17 A C -0.884 176.702 177.584 0.004 0.000 1.134 17 A CA -0.467 51.572 52.037 0.004 0.000 0.866 17 A CB 1.154 20.156 19.000 0.004 0.000 1.329 17 A HN -0.020 8.132 8.150 0.003 0.000 0.477 18 T N 0.594 115.150 114.554 0.004 0.000 2.863 18 T HA 0.246 4.598 4.350 0.004 0.000 0.285 18 T C -1.261 173.442 174.700 0.005 0.000 1.009 18 T CA -0.245 61.858 62.100 0.004 0.000 0.989 18 T CB 1.202 70.072 68.868 0.004 0.000 1.004 18 T HN -0.102 8.140 8.240 0.005 0.000 0.455 19 V N 2.807 122.724 119.914 0.005 0.000 2.612 19 V HA 0.164 4.288 4.120 0.006 0.000 0.301 19 V C -0.702 175.396 176.094 0.006 0.000 1.046 19 V CA -1.198 61.106 62.300 0.006 0.000 0.946 19 V CB 1.413 33.239 31.823 0.005 0.000 1.003 19 V HN 0.110 8.303 8.190 0.004 0.000 0.459 20 C N 5.529 124.834 119.300 0.008 0.000 2.376 20 C HA 0.177 4.642 4.460 0.008 0.000 0.335 20 C C -0.346 174.649 174.990 0.009 0.000 1.229 20 C CA -0.697 58.327 59.018 0.009 0.000 1.867 20 C CB 1.958 29.704 27.740 0.011 0.000 2.319 20 C HN 0.273 8.508 8.230 0.008 0.000 0.515 21 A N 5.574 128.399 122.820 0.008 0.000 2.292 21 A HA 0.033 4.356 4.320 0.006 0.000 0.265 21 A C -1.401 176.188 177.584 0.009 0.000 1.133 21 A CA 0.322 52.363 52.037 0.007 0.000 0.807 21 A CB 0.472 19.476 19.000 0.006 0.000 1.102 21 A HN 0.414 8.568 8.150 0.008 0.000 0.502 22 N N -0.404 118.299 118.700 0.006 0.000 2.457 22 N HA 0.377 5.123 4.740 0.010 0.000 0.290 22 N C -1.610 173.902 175.510 0.004 0.000 1.232 22 N CA -0.766 52.288 53.050 0.006 0.000 0.852 22 N CB 2.063 40.551 38.487 0.001 0.000 1.313 22 N HN 0.367 8.750 8.380 0.004 0.000 0.522 23 N N -0.942 117.759 118.700 0.002 0.000 2.396 23 N HA 0.161 4.899 4.740 -0.003 0.000 0.275 23 N C -1.607 173.892 175.510 -0.019 0.000 1.218 23 N CA -0.424 52.624 53.050 -0.003 0.000 0.812 23 N CB 2.263 40.756 38.487 0.010 0.000 1.592 23 N HN 0.155 8.536 8.380 0.002 0.000 0.480 24 S N 0.214 115.898 115.700 -0.026 0.000 2.559 24 S HA -0.064 4.380 4.470 -0.043 0.000 0.282 24 S C -0.487 174.066 174.600 -0.079 0.000 1.336 24 S CA 1.194 59.367 58.200 -0.044 0.000 1.037 24 S CB 0.799 63.977 63.200 -0.038 0.000 0.853 24 S HN 0.044 8.344 8.310 -0.018 0.000 0.523 25 K N 1.512 121.850 120.400 -0.104 0.000 2.639 25 K HA 0.030 4.221 4.320 -0.215 0.000 0.155 25 K C -0.289 176.215 176.600 -0.161 0.000 2.086 25 K CA -0.154 56.029 56.287 -0.173 0.000 1.353 25 K CB -0.087 32.296 32.500 -0.195 0.000 2.331 25 K HN -0.082 8.116 8.250 -0.087 0.000 0.554 26 V N 1.104 120.944 119.914 -0.123 0.000 2.625 26 V HA -0.192 3.835 4.120 -0.155 0.000 0.305 26 V C -1.002 175.005 176.094 -0.145 0.000 1.055 26 V CA 1.109 63.331 62.300 -0.131 0.000 1.209 26 V CB 0.296 32.065 31.823 -0.091 0.000 0.877 26 V HN -0.125 8.007 8.190 -0.097 0.000 0.489 27 S N 6.524 122.098 115.700 -0.211 0.000 2.546 27 S HA 0.041 4.428 4.470 -0.139 0.000 0.303 27 S C -1.512 172.880 174.600 -0.347 0.000 1.067 27 S CA -0.306 57.771 58.200 -0.205 0.000 0.944 27 S CB 0.722 63.838 63.200 -0.140 0.000 1.155 27 S HN -0.026 8.122 8.310 -0.270 0.000 0.449 28 S N 5.438 121.003 115.700 -0.226 0.000 2.269 28 S HA 0.341 4.557 4.470 -0.423 0.000 0.194 28 S C -1.294 173.265 174.600 -0.068 0.000 1.547 28 S CA -0.441 57.626 58.200 -0.222 0.000 1.186 28 S CB -0.013 63.095 63.200 -0.154 0.000 1.069 28 S HN 0.273 8.498 8.310 -0.142 0.000 0.473 29 T N 3.208 117.768 114.554 0.010 0.000 2.868 29 T HA 0.195 4.581 4.350 0.060 0.000 0.306 29 T C -0.830 173.976 174.700 0.176 0.000 1.224 29 T CA -0.854 61.294 62.100 0.079 0.000 1.012 29 T CB 1.202 70.098 68.868 0.046 0.000 1.221 29 T HN -0.065 8.185 8.240 0.017 0.000 0.499 30 G N 2.319 111.191 108.800 0.120 0.000 2.070 30 G HA2 -0.023 3.990 3.960 0.088 0.000 0.076 30 G HA3 -0.023 4.019 3.960 0.138 0.000 0.076 30 G C -1.772 173.171 174.900 0.071 0.000 0.735 30 G CA 0.420 45.584 45.100 0.107 0.000 1.158 30 G HN -0.246 8.094 8.290 0.084 0.000 0.393 31 E N 0.977 121.222 120.200 0.074 0.000 7.423 31 E HA -0.219 4.171 4.350 0.067 0.000 0.390 31 E C -1.887 174.740 176.600 0.045 0.000 0.628 31 E CA 0.808 57.243 56.400 0.059 0.000 1.042 31 E CB -0.006 29.725 29.700 0.051 0.000 0.940 31 E HN 0.144 8.560 8.360 0.092 0.000 0.271 32 K N 4.558 124.986 120.400 0.047 0.000 2.582 32 K HA 0.222 4.561 4.320 0.032 0.000 0.259 32 K C -2.258 174.370 176.600 0.046 0.000 0.973 32 K CA -0.255 56.055 56.287 0.038 0.000 0.880 32 K CB 1.851 34.367 32.500 0.027 0.000 1.310 32 K HN 0.194 8.478 8.250 0.057 0.000 0.443 33 V N 7.377 127.313 119.914 0.038 0.000 2.406 33 V HA 0.135 4.284 4.120 0.048 0.000 0.272 33 V C -1.163 174.952 176.094 0.037 0.000 1.043 33 V CA 0.174 62.497 62.300 0.038 0.000 0.915 33 V CB 0.388 32.228 31.823 0.028 0.000 0.988 33 V HN 0.401 8.610 8.190 0.031 0.000 0.466 34 V N 6.883 126.825 119.914 0.048 0.000 3.742 34 V HA 0.008 4.147 4.120 0.032 0.000 0.178 34 V C -1.230 174.896 176.094 0.054 0.000 1.450 34 V CA 0.846 63.173 62.300 0.045 0.000 1.165 34 V CB 1.097 32.947 31.823 0.046 0.000 1.156 34 V HN 0.415 8.641 8.190 0.060 0.000 0.565 35 L N -1.849 119.428 121.223 0.090 0.000 2.208 35 L HA 0.108 4.466 4.340 0.029 0.000 0.133 35 L C -0.845 176.075 176.870 0.083 0.000 1.385 35 L CA 1.010 55.902 54.840 0.086 0.000 1.030 35 L CB 0.633 42.777 42.059 0.142 0.000 2.075 35 L HN -0.115 8.185 8.230 0.117 0.000 0.482 36 W N 0.894 122.189 121.300 -0.009 0.000 2.303 36 W HA -0.016 4.643 4.660 -0.001 0.000 0.318 36 W C -0.514 176.006 176.519 0.002 0.000 1.362 36 W CA 0.330 57.672 57.345 -0.004 0.000 1.234 36 W CB 0.276 29.730 29.460 -0.010 0.000 1.248 36 W HN -0.489 7.966 8.180 0.457 0.000 0.546 37 T N 4.254 118.885 114.554 0.129 0.000 2.889 37 T HA 0.100 4.505 4.350 0.092 0.000 0.291 37 T C 1.066 175.852 174.700 0.143 0.000 0.995 37 T CA -0.943 61.214 62.100 0.096 0.000 1.092 37 T CB 1.889 70.771 68.868 0.023 0.000 0.954 37 T HN -0.041 8.204 8.240 0.008 0.000 0.506 38 R N 6.157 126.725 120.500 0.114 0.000 2.122 38 R HA -0.453 3.970 4.340 0.138 0.000 0.236 38 R C 1.763 178.136 176.300 0.122 0.000 1.129 38 R CA 3.667 59.838 56.100 0.119 0.000 0.925 38 R CB -0.727 29.626 30.300 0.090 0.000 0.850 38 R HN 0.653 8.977 8.270 0.091 0.000 0.431 39 E N -1.283 118.970 120.200 0.089 0.000 2.095 39 E HA -0.360 4.037 4.350 0.078 0.000 0.212 39 E C 2.117 178.779 176.600 0.103 0.000 1.044 39 E CA 3.991 60.439 56.400 0.079 0.000 0.857 39 E CB -0.793 28.938 29.700 0.051 0.000 0.764 39 E HN 0.525 8.928 8.360 0.072 0.000 0.462 40 A N -2.995 119.888 122.820 0.104 0.000 1.917 40 A HA -0.341 4.034 4.320 0.091 0.000 0.219 40 A C 2.218 179.951 177.584 0.248 0.000 1.182 40 A CA 3.494 55.611 52.037 0.133 0.000 0.633 40 A CB -0.974 18.059 19.000 0.054 0.000 0.819 40 A HN 0.321 8.519 8.150 0.081 0.000 0.448 41 D N -1.414 119.152 120.400 0.277 0.000 2.144 41 D HA -0.264 4.564 4.640 0.313 0.000 0.200 41 D C 2.320 178.742 176.300 0.203 0.000 0.978 41 D CA 3.699 57.855 54.000 0.260 0.000 0.833 41 D CB -0.307 40.617 40.800 0.205 0.000 0.961 41 D HN -0.231 8.193 8.370 0.249 0.096 0.470 42 R N -0.098 120.502 120.500 0.167 0.000 2.061 42 R HA -0.207 4.225 4.340 0.153 0.000 0.230 42 R C 2.378 178.758 176.300 0.133 0.000 1.140 42 R CA 2.209 58.393 56.100 0.140 0.000 0.940 42 R CB -0.583 29.781 30.300 0.106 0.000 0.839 42 R HN 0.428 8.568 8.270 0.156 0.224 0.429 43 V N 0.606 120.592 119.914 0.120 0.000 2.277 43 V HA -0.477 3.695 4.120 0.087 0.000 0.253 43 V C 1.956 178.124 176.094 0.125 0.000 1.067 43 V CA 3.981 66.344 62.300 0.105 0.000 1.047 43 V CB -1.195 30.683 31.823 0.092 0.000 0.649 43 V HN 0.664 8.804 8.190 0.116 0.120 0.447 44 I N -1.213 119.454 120.570 0.162 0.000 2.068 44 I HA -0.551 3.713 4.170 0.158 0.000 0.238 44 I C 2.107 178.329 176.117 0.175 0.000 1.046 44 I CA 4.647 66.054 61.300 0.178 0.000 1.306 44 I CB -0.449 37.684 38.000 0.221 0.000 1.023 44 I HN -0.742 7.580 8.210 0.182 -0.004 0.399 45 L N -2.265 119.082 121.223 0.207 0.000 2.012 45 L HA -0.552 3.950 4.340 0.271 0.000 0.210 45 L C 2.644 179.595 176.870 0.135 0.000 1.073 45 L CA 3.428 58.392 54.840 0.207 0.000 0.748 45 L CB -0.929 41.249 42.059 0.198 0.000 0.891 45 L HN -0.628 7.729 8.230 0.212 0.000 0.431 46 T N 1.234 115.853 114.554 0.109 0.000 2.580 46 T HA -0.396 3.995 4.350 0.069 0.000 0.265 46 T C 2.314 177.053 174.700 0.066 0.000 1.063 46 T CA 4.459 66.606 62.100 0.077 0.000 1.170 46 T CB -0.156 68.753 68.868 0.069 0.000 0.863 46 T HN 0.327 8.476 8.240 0.117 0.161 0.418 47 M N 1.132 120.773 119.600 0.069 0.000 2.067 47 M HA -0.311 4.192 4.480 0.039 0.000 0.260 47 M C 2.493 178.814 176.300 0.034 0.000 1.069 47 M CA 2.944 58.274 55.300 0.051 0.000 1.117 47 M CB -0.899 31.738 32.600 0.062 0.000 1.334 47 M HN 0.809 9.025 8.290 0.082 0.122 0.407 48 C N -2.328 116.998 119.300 0.044 0.000 2.409 48 C HA -0.297 4.309 4.460 -0.053 -0.177 0.288 48 C C 2.021 177.029 174.990 0.030 0.000 1.395 48 C CA 4.265 63.280 59.018 -0.005 0.000 1.792 48 C CB -0.699 26.999 27.740 -0.071 0.000 1.847 48 C HN 0.798 8.946 8.230 0.074 0.126 0.534 49 Q N 0.370 120.205 119.800 0.058 0.000 2.141 49 Q HA -0.189 4.193 4.340 0.069 0.000 0.194 49 Q C 2.234 178.254 176.000 0.033 0.000 0.975 49 Q CA 2.584 58.422 55.803 0.059 0.000 0.834 49 Q CB -0.099 28.680 28.738 0.068 0.000 0.916 49 Q HN 0.095 8.217 8.270 0.065 0.188 0.484 50 E N -0.329 119.889 120.200 0.029 0.000 2.017 50 E HA -0.270 4.090 4.350 0.017 0.000 0.193 50 E C 2.175 178.779 176.600 0.006 0.000 0.997 50 E CA 2.434 58.844 56.400 0.018 0.000 0.804 50 E CB 0.131 29.842 29.700 0.019 0.000 0.757 50 E HN 0.460 8.726 8.360 0.036 0.116 0.448 51 Q N -4.522 115.279 119.800 0.002 0.000 2.172 51 Q HA -0.115 4.216 4.340 -0.014 0.000 0.200 51 Q C 0.467 176.447 176.000 -0.033 0.000 0.964 51 Q CA 0.630 56.423 55.803 -0.015 0.000 0.855 51 Q CB 1.286 30.015 28.738 -0.017 0.000 0.918 51 Q HN -0.152 8.035 8.270 0.009 0.089 0.444 52 G N -2.930 105.851 108.800 -0.031 0.000 2.640 52 G HA2 -0.227 3.811 3.960 -0.014 0.000 0.686 52 G HA3 -0.227 3.701 3.960 -0.052 0.000 0.686 52 G C -1.510 173.325 174.900 -0.110 0.000 1.229 52 G CA -0.521 44.551 45.100 -0.046 0.000 0.796 52 G HN -0.357 7.840 8.290 -0.013 0.084 0.654 53 A N 3.373 126.129 122.820 -0.107 0.000 3.004 53 A HA -0.147 3.993 4.320 -0.300 0.000 0.252 53 A C -0.313 177.069 177.584 -0.336 0.000 1.802 53 A CA -0.577 51.310 52.037 -0.250 0.000 1.424 53 A CB -1.005 17.880 19.000 -0.193 0.000 1.005 53 A HN 0.310 8.441 8.150 -0.031 0.000 0.631 54 Q N 0.392 119.919 119.800 -0.454 0.000 2.318 54 Q HA 0.182 4.322 4.340 -0.333 0.000 0.222 54 Q C -0.964 174.364 176.000 -1.120 0.000 1.003 54 Q CA -1.977 53.520 55.803 -0.510 0.000 0.936 54 Q CB 0.263 28.821 28.738 -0.301 0.000 1.204 54 Q HN -0.144 7.828 8.270 -0.371 0.076 0.524 55 P HA -0.052 3.795 4.420 -0.955 0.000 0.215 55 P C 0.659 177.652 177.300 -0.511 0.000 1.157 55 P CA 2.475 65.191 63.100 -0.641 0.000 0.856 55 P CB 0.214 31.809 31.700 -0.174 0.000 0.786 56 H N -1.469 117.398 119.070 -0.338 0.000 2.389 56 H HA -0.062 4.432 4.556 -0.105 0.000 0.299 56 H C 2.309 177.521 175.328 -0.194 0.000 1.081 56 H CA 3.708 59.645 56.048 -0.185 0.000 1.345 56 H CB -0.178 29.512 29.762 -0.121 0.000 1.393 56 H HN 0.060 8.285 8.280 -0.091 0.000 0.520 57 T N 2.165 116.594 114.554 -0.209 0.000 2.685 57 T HA -0.372 3.948 4.350 -0.050 0.000 0.268 57 T C 1.705 176.391 174.700 -0.023 0.000 1.034 57 T CA 5.276 67.281 62.100 -0.158 0.000 1.149 57 T CB -0.291 68.420 68.868 -0.262 0.000 0.860 57 T HN 0.277 8.336 8.240 -0.303 0.000 0.449 58 F N -0.464 119.453 119.950 -0.054 0.000 2.287 58 F HA -0.215 4.288 4.527 -0.041 0.000 0.301 58 F C 1.856 177.642 175.800 -0.024 0.000 1.069 58 F CA 0.341 58.313 58.000 -0.046 0.000 1.372 58 F CB -1.744 37.222 39.000 -0.058 0.000 1.056 58 F HN -0.574 7.301 8.300 -0.709 -0.001 0.523 59 S N -0.758 115.007 115.700 0.108 0.000 2.481 59 S HA -0.187 4.315 4.470 0.054 0.000 0.231 59 S C 1.868 176.507 174.600 0.065 0.000 0.996 59 S CA 2.555 60.785 58.200 0.050 0.000 0.942 59 S CB -0.164 63.021 63.200 -0.025 0.000 0.768 59 S HN 0.505 8.632 8.310 0.037 0.206 0.520 60 V N 1.819 121.779 119.914 0.076 0.000 2.283 60 V HA -0.243 3.908 4.120 0.052 0.000 0.239 60 V C 1.460 177.594 176.094 0.068 0.000 1.035 60 V CA 2.795 65.132 62.300 0.062 0.000 1.018 60 V CB 0.102 31.954 31.823 0.050 0.000 0.658 60 V HN 0.319 8.367 8.190 0.084 0.193 0.459 61 I N -0.270 120.356 120.570 0.094 0.000 2.113 61 I HA -0.663 3.553 4.170 0.076 0.000 0.242 61 I C 1.708 177.872 176.117 0.078 0.000 1.064 61 I CA 4.778 66.135 61.300 0.096 0.000 1.320 61 I CB -0.506 37.576 38.000 0.137 0.000 1.028 61 I HN -0.643 7.635 8.210 0.113 0.000 0.406 62 S N -1.130 114.626 115.700 0.093 0.000 2.389 62 S HA -0.576 3.933 4.470 0.065 0.000 0.231 62 S C 1.772 176.387 174.600 0.024 0.000 1.052 62 S CA 3.345 61.583 58.200 0.064 0.000 1.053 62 S CB -0.257 62.986 63.200 0.072 0.000 0.886 62 S HN -0.316 8.069 8.310 0.124 0.000 0.456 63 Q N -0.729 119.088 119.800 0.030 0.000 2.096 63 Q HA -0.277 4.065 4.340 0.004 0.000 0.197 63 Q C 2.492 178.496 176.000 0.007 0.000 0.964 63 Q CA 2.582 58.393 55.803 0.014 0.000 0.838 63 Q CB 0.286 29.036 28.738 0.020 0.000 0.906 63 Q HN -0.246 7.931 8.270 0.044 0.119 0.444 64 Q N -1.066 118.745 119.800 0.019 0.000 2.096 64 Q HA -0.282 4.065 4.340 0.012 0.000 0.204 64 Q C 2.773 178.773 176.000 -0.001 0.000 0.982 64 Q CA 2.204 58.017 55.803 0.016 0.000 0.850 64 Q CB -0.289 28.468 28.738 0.032 0.000 0.901 64 Q HN -0.165 7.930 8.270 0.033 0.195 0.422 65 L N -4.274 116.942 121.223 -0.011 0.000 1.990 65 L HA -0.374 3.941 4.340 -0.042 0.000 0.213 65 L C 1.238 178.065 176.870 -0.071 0.000 1.072 65 L CA 2.147 56.954 54.840 -0.056 0.000 0.755 65 L CB 0.115 42.109 42.059 -0.109 0.000 0.889 65 L HN 0.409 8.527 8.230 0.005 0.115 0.432 66 G N -4.081 104.681 108.800 -0.063 0.000 4.386 66 G HA2 -0.188 3.748 3.960 -0.040 0.000 0.185 66 G HA3 -0.188 3.729 3.960 -0.073 0.000 0.185 66 G C -0.744 174.123 174.900 -0.054 0.000 1.725 66 G CA 0.066 45.130 45.100 -0.058 0.000 0.941 66 G HN -0.615 7.644 8.290 -0.052 0.000 0.315 67 N N 0.832 119.486 118.700 -0.077 0.000 2.217 67 N HA 0.111 4.828 4.740 -0.040 0.000 0.239 67 N C -0.702 174.766 175.510 -0.069 0.000 1.330 67 N CA -0.428 52.586 53.050 -0.061 0.000 0.838 67 N CB 0.759 39.210 38.487 -0.060 0.000 1.287 67 N HN 0.174 8.486 8.380 -0.113 0.000 0.498 68 K N 1.425 121.770 120.400 -0.092 0.000 2.143 68 K HA 0.024 4.280 4.320 -0.106 0.000 0.239 68 K C -1.044 175.556 176.600 0.000 0.000 1.048 68 K CA 0.173 56.409 56.287 -0.084 0.000 0.867 68 K CB 1.165 33.577 32.500 -0.148 0.000 1.088 68 K HN -0.394 7.796 8.250 -0.100 0.000 0.510 69 T N -6.737 107.850 114.554 0.054 0.000 2.916 69 T HA 0.618 4.997 4.350 0.047 0.000 0.292 69 T C -1.465 173.294 174.700 0.098 0.000 1.064 69 T CA -4.130 58.011 62.100 0.069 0.000 1.011 69 T CB 1.685 70.594 68.868 0.068 0.000 1.152 69 T HN -0.333 7.963 8.240 0.093 0.000 0.510 70 P HA 0.100 4.735 4.420 0.153 -0.123 0.229 70 P C 0.208 177.559 177.300 0.085 0.000 1.160 70 P CA 1.363 64.535 63.100 0.119 0.000 0.777 70 P CB 0.176 31.934 31.700 0.096 0.000 0.814 71 V N -2.646 117.308 119.914 0.067 0.000 2.649 71 V HA -0.180 3.945 4.120 0.008 0.000 0.248 71 V C 1.009 177.145 176.094 0.071 0.000 1.054 71 V CA 2.271 64.598 62.300 0.045 0.000 1.073 71 V CB 0.177 32.039 31.823 0.065 0.000 0.699 71 V HN -0.321 7.875 8.190 0.074 0.038 0.463 72 E N 0.333 120.616 120.200 0.138 0.000 2.075 72 E HA -0.190 4.312 4.350 0.252 0.000 0.190 72 E C 2.080 178.784 176.600 0.173 0.000 0.969 72 E CA 2.776 59.314 56.400 0.231 0.000 0.815 72 E CB 0.222 30.134 29.700 0.354 0.000 0.776 72 E HN -0.734 7.604 8.360 0.137 0.104 0.457 73 V N 0.301 120.330 119.914 0.192 0.000 2.317 73 V HA -0.436 3.927 4.120 0.405 0.000 0.251 73 V C 2.206 178.162 176.094 -0.229 0.000 1.065 73 V CA 4.569 66.945 62.300 0.127 0.000 1.049 73 V CB -0.699 31.193 31.823 0.116 0.000 0.651 73 V HN 0.542 8.736 8.190 0.190 0.110 0.450 74 S N -0.936 114.474 115.700 -0.483 0.000 2.368 74 S HA -0.319 3.465 4.470 -1.143 0.000 0.224 74 S C 1.559 176.010 174.600 -0.249 0.000 1.029 74 S CA 3.583 61.337 58.200 -0.743 0.000 0.988 74 S CB -0.314 62.413 63.200 -0.787 0.000 0.838 74 S HN -0.600 7.501 8.310 -0.346 0.001 0.462 75 H N 1.541 120.496 119.070 -0.192 0.000 2.422 75 H HA -0.234 4.244 4.556 -0.130 0.000 0.298 75 H C 2.449 177.621 175.328 -0.261 0.000 1.098 75 H CA 3.213 59.160 56.048 -0.170 0.000 1.315 75 H CB 0.050 29.736 29.762 -0.126 0.000 1.382 75 H HN -0.546 7.610 8.280 -0.078 0.078 0.523 76 R N -0.860 119.500 120.500 -0.234 0.000 2.075 76 R HA -0.210 3.832 4.340 -0.497 0.000 0.226 76 R C 1.891 178.045 176.300 -0.244 0.000 1.114 76 R CA 2.112 57.941 56.100 -0.451 0.000 0.972 76 R CB -0.580 29.165 30.300 -0.925 0.000 0.869 76 R HN 0.139 8.169 8.270 -0.213 0.112 0.437 77 F N 1.462 121.246 119.950 -0.276 0.000 2.102 77 F HA -0.304 4.160 4.527 -0.106 0.000 0.298 77 F C 0.930 176.661 175.800 -0.114 0.000 1.105 77 F CA 3.636 61.536 58.000 -0.167 0.000 1.239 77 F CB 0.090 38.963 39.000 -0.211 0.000 0.991 77 F HN 0.121 8.226 8.300 -0.033 0.175 0.474 78 R N -2.509 117.799 120.500 -0.320 0.000 2.193 78 R HA -0.312 3.622 4.340 -0.677 0.000 0.229 78 R C 2.581 178.707 176.300 -0.290 0.000 1.110 78 R CA 2.736 58.615 56.100 -0.370 0.000 0.988 78 R CB -0.860 29.374 30.300 -0.110 0.000 0.871 78 R HN 0.687 8.819 8.270 -0.036 0.116 0.458 79 E N -0.229 119.821 120.200 -0.250 0.000 2.086 79 E HA -0.131 4.103 4.350 -0.192 0.000 0.190 79 E C 1.877 178.292 176.600 -0.309 0.000 0.975 79 E CA 1.955 58.211 56.400 -0.240 0.000 0.813 79 E CB -0.122 29.432 29.700 -0.244 0.000 0.768 79 E HN -0.693 7.377 8.360 -0.234 0.150 0.457 80 L N 0.617 121.629 121.223 -0.352 0.000 1.957 80 L HA -0.578 3.362 4.340 -0.665 0.000 0.228 80 L C 2.170 178.796 176.870 -0.406 0.000 1.086 80 L CA 3.934 58.497 54.840 -0.461 0.000 0.796 80 L CB -0.448 41.494 42.059 -0.195 0.000 0.900 80 L HN 0.659 8.508 8.230 -0.319 0.189 0.439 81 M N -4.436 115.095 119.600 -0.114 0.000 2.143 81 M HA -0.537 4.205 4.480 0.436 0.000 0.258 81 M C 2.334 178.680 176.300 0.077 0.000 1.071 81 M CA 3.005 58.369 55.300 0.107 0.000 1.088 81 M CB -1.087 31.497 32.600 -0.027 0.000 1.360 81 M HN -0.488 7.665 8.290 -0.229 0.000 0.404 82 Q N -1.121 118.630 119.800 -0.082 0.000 2.084 82 Q HA -0.355 3.970 4.340 -0.025 0.000 0.202 82 Q C 2.733 178.697 176.000 -0.060 0.000 0.978 82 Q CA 3.559 59.321 55.803 -0.068 0.000 0.844 82 Q CB 0.047 28.713 28.738 -0.121 0.000 0.898 82 Q HN -0.515 7.558 8.270 -0.169 0.095 0.426 83 L N -0.279 120.827 121.223 -0.196 0.000 1.961 83 L HA -0.431 3.820 4.340 -0.149 0.000 0.210 83 L C 2.173 178.976 176.870 -0.112 0.000 1.072 83 L CA 3.677 58.376 54.840 -0.234 0.000 0.749 83 L CB -0.262 41.544 42.059 -0.421 0.000 0.889 83 L HN 0.767 8.611 8.230 -0.293 0.210 0.432 84 F N -4.403 115.536 119.950 -0.018 0.000 2.063 84 F HA -0.441 4.068 4.527 -0.031 0.000 0.298 84 F C 1.880 177.669 175.800 -0.018 0.000 1.109 84 F CA 2.896 60.880 58.000 -0.028 0.000 1.212 84 F CB -0.934 38.038 39.000 -0.048 0.000 0.973 84 F HN -0.066 7.859 8.300 -0.626 0.000 0.480 85 H N -2.431 116.725 119.070 0.144 0.000 2.257 85 H HA -0.347 4.250 4.556 0.069 0.000 0.292 85 H C 2.166 177.515 175.328 0.035 0.000 1.075 85 H CA 3.333 59.419 56.048 0.063 0.000 1.212 85 H CB 0.386 30.162 29.762 0.024 0.000 1.354 85 H HN -0.169 8.306 8.280 0.324 0.000 0.497 86 T N -1.509 113.140 114.554 0.159 0.000 2.607 86 T HA -0.447 3.952 4.350 0.081 0.000 0.267 86 T C 0.420 175.152 174.700 0.055 0.000 1.049 86 T CA 3.516 65.661 62.100 0.076 0.000 1.162 86 T CB 0.807 69.689 68.868 0.025 0.000 0.863 86 T HN -0.629 7.699 8.240 0.147 0.000 0.424 87 A N -0.135 122.713 122.820 0.048 0.000 1.315 87 A HA -0.426 3.927 4.320 0.054 0.000 0.333 87 A C -0.894 176.703 177.584 0.021 0.000 1.730 87 A CA 2.043 54.107 52.037 0.045 0.000 1.091 87 A CB -1.614 17.418 19.000 0.053 0.000 1.471 87 A HN 0.670 8.737 8.150 0.039 0.106 0.722 88 C N 1.036 120.348 119.300 0.020 0.000 3.547 88 C HA -0.239 4.227 4.460 0.011 0.000 0.299 88 C C -0.964 174.032 174.990 0.009 0.000 1.148 88 C CA 0.565 59.589 59.018 0.010 0.000 2.364 88 C CB -2.788 24.953 27.740 0.002 0.000 1.453 88 C HN 0.160 8.379 8.230 0.025 0.026 0.549 89 E N 0.762 120.969 120.200 0.012 0.000 2.811 89 E HA -0.339 4.018 4.350 0.011 0.000 0.150 89 E C -1.787 174.821 176.600 0.014 0.000 1.823 89 E CA 0.566 56.972 56.400 0.011 0.000 0.661 89 E CB 0.245 29.949 29.700 0.007 0.000 1.086 89 E HN 0.098 8.466 8.360 0.013 0.000 0.354 90 S N 1.734 117.447 115.700 0.022 0.000 2.455 90 S HA -0.106 4.381 4.470 0.028 0.000 0.278 90 S C 0.684 175.298 174.600 0.024 0.000 1.216 90 S CA 0.837 59.054 58.200 0.030 0.000 1.055 90 S CB -0.202 63.027 63.200 0.048 0.000 0.939 90 S HN 0.156 8.479 8.310 0.022 0.000 0.494 91 G N 6.421 115.234 108.800 0.021 0.000 2.788 91 G HA2 -0.148 3.823 3.960 0.019 0.000 0.301 91 G HA3 -0.148 3.822 3.960 0.018 0.000 0.301 91 G C -2.032 172.875 174.900 0.012 0.000 1.000 91 G CA -0.789 44.322 45.100 0.018 0.000 1.267 91 G HN 0.126 8.428 8.290 0.020 0.000 0.578 92 P HA 0.034 4.458 4.420 0.006 0.000 0.215 92 P C -0.306 176.998 177.300 0.007 0.000 1.157 92 P CA 0.400 63.504 63.100 0.007 0.000 0.856 92 P CB 1.164 32.867 31.700 0.005 0.000 0.786 93 S N -5.383 110.322 115.700 0.008 0.000 2.686 93 S HA 0.116 4.591 4.470 0.008 0.000 0.273 93 S C -0.902 173.704 174.600 0.009 0.000 1.060 93 S CA -0.711 57.493 58.200 0.008 0.000 0.845 93 S CB 0.783 63.987 63.200 0.006 0.000 1.086 93 S HN -0.700 7.616 8.310 0.009 0.000 0.461 94 S N 1.256 116.961 115.700 0.009 0.000 2.438 94 S HA 0.091 4.567 4.470 0.012 0.000 0.220 94 S C 1.135 175.740 174.600 0.009 0.000 1.045 94 S CA 0.346 58.552 58.200 0.010 0.000 0.940 94 S CB 0.169 63.375 63.200 0.010 0.000 0.863 94 S HN 0.229 8.544 8.310 0.008 0.000 0.539 95 G N 0.000 108.804 108.800 0.007 0.000 5.446 95 G HA2 0.000 nan 3.960 nan 0.000 0.244 95 G HA3 0.000 3.964 3.960 0.006 0.000 0.244 95 G CA 0.000 45.104 45.100 0.006 0.000 0.502 95 G HN 0.000 8.294 8.290 0.007 0.000 0.925