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 2dl0_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGGGL TEICRKPVSP GCISSVSDWL ISIGLPMYAG TLSTAGFSTL DATA SEQUENCE SQVPSLSHTC LQEAGITEER HIRKLLSAAR LFKLPPGPEA MSGPSSG 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 3.969 3.960 0.015 0.000 0.244 1 G C 0.000 174.910 174.900 0.017 0.000 0.946 1 G CA 0.000 45.109 45.100 0.015 0.000 0.502 2 S N 2.212 117.921 115.700 0.015 0.000 2.355 2 S HA -0.003 4.478 4.470 0.018 0.000 0.222 2 S C 0.648 175.258 174.600 0.017 0.000 1.031 2 S CA 0.479 58.689 58.200 0.016 0.000 0.993 2 S CB 0.309 63.517 63.200 0.014 0.000 0.859 2 S HN 0.085 8.403 8.310 0.013 0.000 0.453 3 S N 1.081 116.790 115.700 0.015 0.000 3.310 3 S HA -0.121 4.357 4.470 0.013 0.000 0.431 3 S C -0.789 173.820 174.600 0.015 0.000 0.807 3 S CA 0.271 58.480 58.200 0.014 0.000 1.358 3 S CB 0.322 63.532 63.200 0.016 0.000 1.027 3 S HN -0.087 8.232 8.310 0.014 0.000 0.666 4 G N 2.720 111.527 108.800 0.013 0.000 2.529 4 G HA2 0.517 4.485 3.960 0.013 0.000 0.238 4 G HA3 0.517 4.486 3.960 0.014 0.000 0.238 4 G C -1.886 173.020 174.900 0.011 0.000 1.207 4 G CA -0.134 44.973 45.100 0.013 0.000 0.928 4 G HN 0.210 8.507 8.290 0.012 0.000 0.495 5 S N -1.539 114.168 115.700 0.011 0.000 2.636 5 S HA 0.202 4.677 4.470 0.009 0.000 0.268 5 S C -1.560 173.046 174.600 0.009 0.000 1.159 5 S CA -0.290 57.916 58.200 0.009 0.000 0.815 5 S CB 0.941 64.146 63.200 0.008 0.000 1.130 5 S HN -0.160 8.157 8.310 0.012 0.000 0.471 6 S N 2.335 118.040 115.700 0.008 0.000 2.474 6 S HA 0.350 4.826 4.470 0.009 0.000 0.320 6 S C 0.128 174.733 174.600 0.008 0.000 1.067 6 S CA -0.528 57.677 58.200 0.008 0.000 1.127 6 S CB -0.093 63.111 63.200 0.007 0.000 0.971 6 S HN 0.178 8.493 8.310 0.008 0.000 0.472 7 G N 4.263 113.068 108.800 0.008 0.000 2.741 7 G HA2 -0.222 3.743 3.960 0.008 0.000 0.222 7 G HA3 -0.222 3.742 3.960 0.007 0.000 0.222 7 G C -0.370 174.534 174.900 0.007 0.000 1.364 7 G CA -0.701 44.404 45.100 0.007 0.000 0.866 7 G HN -0.311 7.984 8.290 0.009 0.000 0.555 8 G N -1.458 107.345 108.800 0.006 0.000 2.588 8 G HA2 0.643 4.606 3.960 0.005 0.000 0.278 8 G HA3 0.643 4.606 3.960 0.004 0.000 0.278 8 G C 0.299 175.201 174.900 0.004 0.000 1.307 8 G CA 0.677 45.779 45.100 0.005 0.000 1.016 8 G HN 1.929 10.222 8.290 0.006 0.000 0.503 9 G N -1.411 107.391 108.800 0.004 0.000 2.551 9 G HA2 -0.193 3.769 3.960 0.003 0.000 0.604 9 G HA3 -0.193 3.769 3.960 0.004 0.000 0.604 9 G C -1.023 173.879 174.900 0.004 0.000 1.116 9 G CA -0.697 44.405 45.100 0.004 0.000 1.285 9 G HN -0.262 8.030 8.290 0.004 0.000 0.586 10 L N 4.750 125.975 121.223 0.003 0.000 2.257 10 L HA 0.369 4.711 4.340 0.003 0.000 0.290 10 L C -0.160 176.711 176.870 0.003 0.000 1.044 10 L CA -0.472 54.370 54.840 0.003 0.000 0.810 10 L CB 0.595 42.655 42.059 0.002 0.000 1.193 10 L HN -0.032 8.199 8.230 0.003 0.000 0.425 11 T N 3.307 117.863 114.554 0.003 0.000 2.738 11 T HA 0.085 4.436 4.350 0.002 0.000 0.298 11 T C 0.017 174.719 174.700 0.003 0.000 0.962 11 T CA -0.660 61.442 62.100 0.003 0.000 0.972 11 T CB 0.671 69.541 68.868 0.003 0.000 0.928 11 T HN 0.318 8.560 8.240 0.003 0.000 0.474 12 E N 2.340 122.542 120.200 0.002 0.000 9.216 12 E HA -0.319 4.032 4.350 0.002 0.000 0.459 12 E C -0.648 175.953 176.600 0.002 0.000 1.406 12 E CA 0.370 56.771 56.400 0.002 0.000 2.442 12 E CB 0.885 30.587 29.700 0.002 0.000 1.033 12 E HN -0.042 8.320 8.360 0.002 0.000 0.376 13 I N -0.695 119.876 120.570 0.002 0.000 2.683 13 I HA -0.088 4.083 4.170 0.001 0.000 0.286 13 I C 0.022 176.140 176.117 0.002 0.000 1.175 13 I CA 0.447 61.748 61.300 0.001 0.000 1.429 13 I CB 0.883 38.884 38.000 0.001 0.000 1.371 13 I HN 0.357 8.568 8.210 0.002 0.000 0.569 14 C N 5.395 124.696 119.300 0.002 0.000 2.576 14 C HA -0.074 4.388 4.460 0.003 0.000 0.281 14 C C -0.009 174.982 174.990 0.003 0.000 1.292 14 C CA 0.594 59.613 59.018 0.003 0.000 1.697 14 C CB 0.240 27.982 27.740 0.003 0.000 2.109 14 C HN 0.318 8.549 8.230 0.002 0.000 0.497 15 R N 0.138 120.640 120.500 0.002 0.000 2.375 15 R HA -0.213 4.128 4.340 0.001 0.000 0.294 15 R C -1.478 174.823 176.300 0.003 0.000 1.050 15 R CA 0.866 56.967 56.100 0.002 0.000 0.957 15 R CB -0.805 29.496 30.300 0.001 0.000 2.594 15 R HN -0.169 8.102 8.270 0.001 0.000 0.518 16 K N 3.927 124.329 120.400 0.003 0.000 2.207 16 K HA 0.390 4.712 4.320 0.004 0.000 0.255 16 K C -1.862 174.740 176.600 0.004 0.000 0.941 16 K CA -2.174 54.115 56.287 0.004 0.000 0.825 16 K CB 1.014 33.517 32.500 0.005 0.000 1.119 16 K HN -0.247 8.004 8.250 0.002 0.000 0.430 17 P HA 0.027 4.449 4.420 0.003 0.000 0.272 17 P C -0.695 176.608 177.300 0.005 0.000 1.230 17 P CA -0.647 62.455 63.100 0.005 0.000 0.788 17 P CB 0.285 31.989 31.700 0.006 0.000 0.949 18 V N -1.743 118.173 119.914 0.004 0.000 2.901 18 V HA -0.126 3.995 4.120 0.002 0.000 0.307 18 V C -0.291 175.808 176.094 0.007 0.000 1.084 18 V CA 0.210 62.512 62.300 0.004 0.000 1.184 18 V CB 0.468 32.292 31.823 0.002 0.000 0.941 18 V HN -0.133 8.058 8.190 0.003 0.000 0.493 19 S N 4.419 120.123 115.700 0.008 0.000 2.554 19 S HA -0.058 4.420 4.470 0.015 0.000 0.290 19 S C -0.690 173.920 174.600 0.016 0.000 1.309 19 S CA -0.000 58.208 58.200 0.013 0.000 1.047 19 S CB 0.549 63.757 63.200 0.013 0.000 0.828 19 S HN 0.051 8.364 8.310 0.005 0.000 0.509 20 P HA 0.023 4.454 4.420 0.018 0.000 0.234 20 P C 0.275 177.591 177.300 0.026 0.000 1.167 20 P CA 0.279 63.392 63.100 0.022 0.000 0.763 20 P CB 0.482 32.197 31.700 0.025 0.000 0.835 21 G N -2.223 106.595 108.800 0.029 0.000 2.241 21 G HA2 -0.318 3.659 3.960 0.028 0.000 0.244 21 G HA3 -0.318 3.660 3.960 0.030 0.000 0.244 21 G C -0.463 174.468 174.900 0.052 0.000 0.998 21 G CA -0.355 44.765 45.100 0.034 0.000 0.621 21 G HN 0.135 8.361 8.290 0.027 0.080 0.519 22 C N 1.516 120.850 119.300 0.056 0.000 2.401 22 C HA 0.148 4.663 4.460 0.092 0.000 0.365 22 C C -0.241 174.804 174.990 0.092 0.000 1.250 22 C CA -0.632 58.433 59.018 0.078 0.000 2.131 22 C CB 1.091 28.871 27.740 0.067 0.000 2.445 22 C HN -0.158 8.006 8.230 0.046 0.094 0.550 23 I N 3.786 124.437 120.570 0.134 0.000 2.474 23 I HA 0.018 4.254 4.170 0.110 0.000 0.287 23 I C -0.148 176.047 176.117 0.130 0.000 1.048 23 I CA 0.646 62.031 61.300 0.141 0.000 1.383 23 I CB 0.856 38.972 38.000 0.194 0.000 1.412 23 I HN 0.232 8.539 8.210 0.162 0.000 0.531 24 S N 4.399 120.157 115.700 0.097 0.000 2.731 24 S HA 0.011 4.537 4.470 0.093 0.000 0.244 24 S C -0.293 174.352 174.600 0.074 0.000 1.084 24 S CA -0.015 58.235 58.200 0.083 0.000 0.877 24 S CB 1.630 64.867 63.200 0.062 0.000 0.798 24 S HN 0.481 8.843 8.310 0.087 0.000 0.496 25 S N -1.093 114.646 115.700 0.065 0.000 2.704 25 S HA 0.229 4.726 4.470 0.046 0.000 0.296 25 S C -0.062 174.576 174.600 0.063 0.000 1.138 25 S CA -1.608 56.625 58.200 0.055 0.000 0.875 25 S CB 3.727 66.960 63.200 0.056 0.000 1.151 25 S HN -0.904 7.448 8.310 0.070 0.000 0.500 26 V N 2.560 122.515 119.914 0.068 0.000 2.220 26 V HA -0.604 3.573 4.120 0.095 0.000 0.250 26 V C 1.302 177.517 176.094 0.202 0.000 1.056 26 V CA 5.157 67.538 62.300 0.135 0.000 1.016 26 V CB -0.017 31.898 31.823 0.153 0.000 0.639 26 V HN 0.811 9.036 8.190 0.060 0.000 0.446 27 S N -0.658 115.119 115.700 0.128 0.000 2.380 27 S HA -0.524 3.996 4.470 0.082 0.000 0.229 27 S C 1.774 176.415 174.600 0.068 0.000 1.050 27 S CA 4.783 63.035 58.200 0.086 0.000 1.100 27 S CB -0.671 62.563 63.200 0.057 0.000 0.984 27 S HN 0.407 8.783 8.310 0.109 0.000 0.434 28 D N 0.877 121.321 120.400 0.073 0.000 2.172 28 D HA -0.307 4.352 4.640 0.032 0.000 0.196 28 D C 1.915 178.260 176.300 0.075 0.000 0.999 28 D CA 4.303 58.340 54.000 0.062 0.000 0.856 28 D CB -0.325 40.518 40.800 0.073 0.000 0.934 28 D HN 0.437 8.852 8.370 0.074 0.000 0.453 29 W N -0.234 121.008 121.300 -0.097 0.000 2.453 29 W HA -0.203 4.386 4.660 -0.118 0.000 0.289 29 W C 1.236 177.694 176.519 -0.101 0.000 1.215 29 W CA 3.304 60.563 57.345 -0.143 0.000 1.297 29 W CB 0.263 29.543 29.460 -0.300 0.000 1.113 29 W HN -0.338 7.855 8.180 0.233 0.128 0.551 30 L N -1.108 119.988 121.223 -0.212 0.000 2.131 30 L HA -0.522 3.283 4.340 -0.891 0.000 0.210 30 L C 1.999 178.670 176.870 -0.331 0.000 1.092 30 L CA 3.522 58.109 54.840 -0.422 0.000 0.759 30 L CB -0.186 41.809 42.059 -0.106 0.000 0.903 30 L HN 0.219 8.316 8.230 0.103 0.195 0.435 31 I N -1.869 118.586 120.570 -0.191 0.000 2.406 31 I HA -0.448 3.633 4.170 -0.148 0.000 0.249 31 I C 2.050 178.069 176.117 -0.165 0.000 1.122 31 I CA 3.941 65.153 61.300 -0.146 0.000 1.431 31 I CB -0.248 37.706 38.000 -0.076 0.000 1.087 31 I HN 0.397 8.515 8.210 -0.124 0.018 0.424 32 S N -0.213 115.380 115.700 -0.178 0.000 2.507 32 S HA -0.209 4.204 4.470 -0.094 0.000 0.235 32 S C 1.143 175.619 174.600 -0.207 0.000 0.988 32 S CA 2.836 60.949 58.200 -0.145 0.000 0.944 32 S CB -0.112 63.040 63.200 -0.080 0.000 0.762 32 S HN -0.515 7.603 8.310 -0.177 0.085 0.526 33 I N -9.212 111.155 120.570 -0.340 0.000 3.854 33 I HA 0.314 4.335 4.170 -0.248 0.000 0.312 33 I C -0.375 175.588 176.117 -0.257 0.000 1.273 33 I CA -0.516 60.580 61.300 -0.341 0.000 1.298 33 I CB 0.698 38.359 38.000 -0.565 0.000 1.071 33 I HN -1.020 6.772 8.210 -0.407 0.174 0.428 34 G N -1.128 107.531 108.800 -0.235 0.000 2.140 34 G HA2 -0.278 3.588 3.960 -0.157 0.000 0.211 34 G HA3 -0.278 3.581 3.960 -0.170 0.000 0.211 34 G C -0.474 174.298 174.900 -0.213 0.000 1.013 34 G CA 0.150 45.136 45.100 -0.189 0.000 0.705 34 G HN -0.882 7.129 8.290 -0.248 0.130 0.508 35 L N -0.857 120.228 121.223 -0.230 0.000 3.059 35 L HA 0.462 4.665 4.340 -0.227 0.000 0.298 35 L C -1.681 175.105 176.870 -0.141 0.000 1.304 35 L CA -1.799 52.927 54.840 -0.190 0.000 0.855 35 L CB -0.040 41.950 42.059 -0.116 0.000 1.266 35 L HN 0.194 8.267 8.230 -0.262 0.000 0.572 36 P HA -0.084 4.293 4.420 -0.073 0.000 0.239 36 P C 0.912 178.144 177.300 -0.113 0.000 1.184 36 P CA 1.512 64.550 63.100 -0.102 0.000 0.760 36 P CB -0.067 31.578 31.700 -0.092 0.000 0.884 37 M N -4.330 115.138 119.600 -0.220 0.000 2.659 37 M HA -0.011 4.360 4.480 -0.182 0.000 0.243 37 M C -0.388 175.703 176.300 -0.349 0.000 1.111 37 M CA 2.115 57.235 55.300 -0.299 0.000 1.070 37 M CB -1.211 31.150 32.600 -0.398 0.000 1.525 37 M HN -0.383 7.665 8.290 -0.254 0.090 0.517 38 Y N -3.394 116.894 120.300 -0.020 0.000 2.430 38 Y HA 0.219 4.769 4.550 0.000 0.000 0.248 38 Y C 0.586 176.483 175.900 -0.005 0.000 1.108 38 Y CA -0.980 57.112 58.100 -0.013 0.000 1.264 38 Y CB -0.316 38.127 38.460 -0.028 0.000 1.172 38 Y HN -0.629 7.520 8.280 -0.063 0.093 0.520 39 A N 1.484 124.371 122.820 0.112 0.000 1.881 39 A HA -0.461 3.923 4.320 0.108 0.000 0.219 39 A C 1.596 179.235 177.584 0.092 0.000 1.215 39 A CA 3.554 55.644 52.037 0.089 0.000 0.648 39 A CB -0.751 18.276 19.000 0.045 0.000 0.832 39 A HN -0.608 7.458 8.150 0.059 0.120 0.455 40 G N -4.643 104.200 108.800 0.070 0.000 2.448 40 G HA2 -0.287 3.713 3.960 0.067 0.000 0.218 40 G HA3 -0.287 3.703 3.960 0.049 0.000 0.218 40 G C 0.910 175.864 174.900 0.089 0.000 1.135 40 G CA 1.636 46.777 45.100 0.067 0.000 0.784 40 G HN 0.643 8.963 8.290 0.050 0.000 0.543 41 T N 3.477 118.101 114.554 0.117 0.000 2.639 41 T HA -0.425 3.992 4.350 0.111 0.000 0.261 41 T C 1.662 176.435 174.700 0.122 0.000 1.053 41 T CA 5.221 67.403 62.100 0.136 0.000 1.158 41 T CB 0.079 69.087 68.868 0.233 0.000 0.863 41 T HN -0.554 7.621 8.240 0.125 0.140 0.413 42 L N -0.204 121.084 121.223 0.108 0.000 2.046 42 L HA -0.469 3.929 4.340 0.096 0.000 0.208 42 L C 1.945 178.955 176.870 0.233 0.000 1.077 42 L CA 3.301 58.203 54.840 0.102 0.000 0.747 42 L CB -0.771 41.241 42.059 -0.079 0.000 0.896 42 L HN 0.277 8.581 8.230 0.124 0.000 0.432 43 S N -2.011 113.793 115.700 0.175 0.000 2.387 43 S HA -0.293 4.424 4.470 0.182 -0.138 0.230 43 S C 1.883 176.559 174.600 0.126 0.000 1.035 43 S CA 3.351 61.643 58.200 0.153 0.000 1.014 43 S CB -0.431 62.834 63.200 0.108 0.000 0.836 43 S HN -0.305 8.091 8.310 0.143 0.000 0.466 44 T N 1.222 115.844 114.554 0.113 0.000 2.857 44 T HA -0.184 4.209 4.350 0.071 0.000 0.266 44 T C 0.478 175.236 174.700 0.097 0.000 1.048 44 T CA 3.067 65.220 62.100 0.088 0.000 1.139 44 T CB 0.276 69.189 68.868 0.075 0.000 0.874 44 T HN -0.559 7.641 8.240 0.116 0.109 0.455 45 A N -1.251 121.654 122.820 0.143 0.000 2.168 45 A HA -0.101 4.284 4.320 0.108 0.000 0.215 45 A C 0.154 177.811 177.584 0.121 0.000 1.152 45 A CA 1.170 53.300 52.037 0.155 0.000 0.716 45 A CB -0.058 19.086 19.000 0.239 0.000 0.794 45 A HN -0.713 7.436 8.150 0.166 0.101 0.465 46 G N -4.562 104.306 108.800 0.114 0.000 2.336 46 G HA2 -0.254 3.714 3.960 0.014 0.000 0.194 46 G HA3 -0.254 3.674 3.960 -0.054 0.000 0.194 46 G C -0.523 174.365 174.900 -0.020 0.000 0.999 46 G CA -0.378 44.728 45.100 0.011 0.000 0.669 46 G HN -0.575 7.625 8.290 0.151 0.181 0.482 47 F N 4.118 124.078 119.950 0.018 0.000 2.604 47 F HA -0.099 4.429 4.527 0.003 0.000 0.337 47 F C -0.103 175.708 175.800 0.019 0.000 1.294 47 F CA 0.999 59.008 58.000 0.015 0.000 1.066 47 F CB -1.348 37.667 39.000 0.025 0.000 1.391 47 F HN -0.182 8.295 8.300 0.393 0.058 0.652 48 S N 1.506 117.261 115.700 0.092 0.000 2.539 48 S HA 0.233 4.764 4.470 0.102 0.000 0.226 48 S C 0.222 174.855 174.600 0.055 0.000 1.054 48 S CA 0.205 58.449 58.200 0.074 0.000 0.910 48 S CB 1.556 64.778 63.200 0.038 0.000 0.818 48 S HN -0.085 8.210 8.310 0.001 0.016 0.490 49 T N -0.412 114.159 114.554 0.028 0.000 2.902 49 T HA 0.250 4.615 4.350 0.026 0.000 0.283 49 T C 0.796 175.510 174.700 0.024 0.000 1.009 49 T CA -1.548 60.563 62.100 0.018 0.000 1.051 49 T CB 2.056 70.918 68.868 -0.009 0.000 0.999 49 T HN -0.501 7.739 8.240 -0.000 0.000 0.474 50 L N 4.103 125.334 121.223 0.014 0.000 2.622 50 L HA -0.065 4.207 4.340 -0.115 0.000 0.233 50 L C 0.448 177.328 176.870 0.015 0.000 1.156 50 L CA 1.489 56.306 54.840 -0.039 0.000 0.866 50 L CB -0.160 41.886 42.059 -0.022 0.000 0.980 50 L HN 0.486 8.733 8.230 0.027 0.000 0.448 51 S N -1.046 114.670 115.700 0.027 0.000 2.414 51 S HA -0.202 4.305 4.470 0.062 0.000 0.227 51 S C 1.154 175.760 174.600 0.010 0.000 1.022 51 S CA 1.965 60.181 58.200 0.027 0.000 0.958 51 S CB 0.295 63.496 63.200 0.001 0.000 0.797 51 S HN -0.481 7.737 8.310 0.016 0.101 0.493 52 Q N -0.196 119.603 119.800 -0.000 0.000 2.389 52 Q HA -0.124 4.218 4.340 0.002 0.000 0.204 52 Q C 2.305 178.431 176.000 0.210 0.000 0.944 52 Q CA 1.701 57.525 55.803 0.034 0.000 0.908 52 Q CB 0.332 28.919 28.738 -0.252 0.000 1.002 52 Q HN -0.559 7.707 8.270 -0.007 0.000 0.493 53 V N 2.574 122.511 119.914 0.038 0.000 2.233 53 V HA -0.281 3.731 4.120 -0.180 0.000 0.247 53 V C -0.854 175.080 176.094 -0.267 0.000 1.050 53 V CA 6.131 68.269 62.300 -0.271 0.000 1.010 53 V CB -1.600 29.744 31.823 -0.799 0.000 0.637 53 V HN -0.480 7.554 8.190 -0.005 0.153 0.444 54 P HA -0.013 4.455 4.420 -0.041 -0.073 0.239 54 P C -0.481 176.828 177.300 0.016 0.000 1.184 54 P CA 1.060 64.152 63.100 -0.012 0.000 0.760 54 P CB -0.868 30.912 31.700 0.134 0.000 0.884 55 S N -3.095 112.624 115.700 0.032 0.000 2.749 55 S HA 0.125 4.619 4.470 0.041 0.000 0.246 55 S C 0.159 174.819 174.600 0.099 0.000 1.023 55 S CA -1.244 56.989 58.200 0.055 0.000 1.012 55 S CB 0.400 63.625 63.200 0.042 0.000 0.942 55 S HN -0.660 7.433 8.310 0.033 0.237 0.531 56 L N 0.706 121.988 121.223 0.099 0.000 2.428 56 L HA -0.168 4.310 4.340 0.230 0.000 0.266 56 L C -0.069 176.857 176.870 0.094 0.000 1.269 56 L CA 1.704 56.612 54.840 0.113 0.000 0.821 56 L CB 0.531 42.599 42.059 0.016 0.000 1.095 56 L HN -0.861 7.332 8.230 0.048 0.065 0.559 57 S N -5.016 110.736 115.700 0.087 0.000 2.556 57 S HA 0.138 4.657 4.470 0.081 0.000 0.280 57 S C -0.684 173.987 174.600 0.118 0.000 1.141 57 S CA -0.507 57.750 58.200 0.094 0.000 0.883 57 S CB 1.498 64.758 63.200 0.100 0.000 1.103 57 S HN -0.278 8.073 8.310 0.069 0.000 0.453 58 H N 5.331 124.409 119.070 0.013 0.000 2.394 58 H HA -0.316 4.234 4.556 -0.009 0.000 0.297 58 H C 1.504 176.833 175.328 0.002 0.000 1.113 58 H CA 3.661 59.710 56.048 0.002 0.000 1.277 58 H CB 0.220 29.986 29.762 0.006 0.000 1.370 58 H HN 0.596 8.987 8.280 0.185 0.000 0.506 59 T N 0.128 114.765 114.554 0.139 0.000 2.896 59 T HA -0.230 4.131 4.350 0.017 0.000 0.263 59 T C 1.781 176.529 174.700 0.079 0.000 1.050 59 T CA 3.804 65.939 62.100 0.059 0.000 1.140 59 T CB -0.229 68.659 68.868 0.033 0.000 0.877 59 T HN 0.199 8.509 8.240 0.142 0.016 0.457 60 C N 2.247 121.611 119.300 0.106 0.000 2.413 60 C HA -0.274 4.283 4.460 0.162 0.000 0.276 60 C C 2.036 177.078 174.990 0.087 0.000 1.236 60 C CA 3.935 63.042 59.018 0.147 0.000 1.735 60 C CB -0.910 26.969 27.740 0.232 0.000 2.031 60 C HN -0.759 7.441 8.230 0.112 0.097 0.474 61 L N -1.794 119.436 121.223 0.012 0.000 2.056 61 L HA -0.442 3.810 4.340 -0.148 0.000 0.207 61 L C 2.388 179.248 176.870 -0.018 0.000 1.078 61 L CA 3.071 57.867 54.840 -0.074 0.000 0.749 61 L CB -0.546 41.439 42.059 -0.123 0.000 0.901 61 L HN -0.082 8.168 8.230 0.035 0.000 0.433 62 Q N -1.649 118.175 119.800 0.039 0.000 2.181 62 Q HA -0.333 4.241 4.340 0.031 -0.215 0.205 62 Q C 2.714 178.731 176.000 0.028 0.000 0.980 62 Q CA 2.793 58.618 55.803 0.035 0.000 0.862 62 Q CB -0.368 28.387 28.738 0.029 0.000 0.905 62 Q HN -0.606 7.708 8.270 0.073 0.000 0.429 63 E N -2.261 117.964 120.200 0.041 0.000 2.152 63 E HA -0.185 4.187 4.350 0.037 0.000 0.192 63 E C 1.132 177.765 176.600 0.054 0.000 0.983 63 E CA 1.916 58.346 56.400 0.049 0.000 0.818 63 E CB -0.268 29.474 29.700 0.069 0.000 0.758 63 E HN -0.329 7.940 8.360 0.051 0.121 0.467 64 A N -3.361 119.491 122.820 0.052 0.000 1.968 64 A HA -0.131 4.235 4.320 0.077 0.000 0.217 64 A C 0.229 177.841 177.584 0.047 0.000 1.169 64 A CA 1.134 53.203 52.037 0.054 0.000 0.638 64 A CB 0.536 19.551 19.000 0.025 0.000 0.812 64 A HN -0.640 7.416 8.150 0.042 0.120 0.446 65 G N -3.993 104.826 108.800 0.032 0.000 2.425 65 G HA2 -0.148 3.833 3.960 0.035 0.000 0.177 65 G HA3 -0.148 3.846 3.960 0.056 0.000 0.177 65 G C -0.622 174.303 174.900 0.041 0.000 0.999 65 G CA -0.592 44.533 45.100 0.042 0.000 0.723 65 G HN -0.531 7.659 8.290 0.018 0.111 0.491 66 I N 3.163 123.735 120.570 0.003 0.000 2.452 66 I HA -0.002 4.358 4.170 0.061 -0.153 0.287 66 I C -0.334 175.780 176.117 -0.004 0.000 1.079 66 I CA 0.558 61.843 61.300 -0.026 0.000 1.387 66 I CB -0.406 37.441 38.000 -0.255 0.000 1.404 66 I HN -0.430 7.765 8.210 -0.026 0.000 0.522 67 T N 2.560 117.121 114.554 0.012 0.000 2.989 67 T HA 0.064 4.445 4.350 0.051 0.000 0.250 67 T C -0.154 174.556 174.700 0.016 0.000 0.981 67 T CA -0.055 62.060 62.100 0.025 0.000 0.980 67 T CB 1.528 70.406 68.868 0.018 0.000 1.133 67 T HN 0.252 8.502 8.240 0.016 0.000 0.489 68 E N 1.828 122.010 120.200 -0.031 0.000 2.786 68 E HA -0.321 3.997 4.350 -0.053 0.000 0.229 68 E C 0.663 177.264 176.600 0.002 0.000 1.181 68 E CA 0.526 56.886 56.400 -0.067 0.000 0.945 68 E CB -1.899 27.630 29.700 -0.284 0.000 1.004 68 E HN -0.038 8.297 8.360 -0.041 0.000 0.515 69 E N 4.966 125.179 120.200 0.020 0.000 2.339 69 E HA -0.448 3.900 4.350 -0.003 0.000 0.201 69 E C 2.206 178.819 176.600 0.022 0.000 1.015 69 E CA 3.632 60.042 56.400 0.018 0.000 0.841 69 E CB -0.274 29.446 29.700 0.034 0.000 0.754 69 E HN 0.197 8.569 8.360 0.021 0.000 0.508 70 R N -2.122 118.420 120.500 0.069 0.000 2.093 70 R HA -0.144 4.237 4.340 0.068 0.000 0.224 70 R C 2.411 178.830 176.300 0.198 0.000 1.101 70 R CA 2.636 58.810 56.100 0.124 0.000 0.979 70 R CB -0.374 30.026 30.300 0.166 0.000 0.877 70 R HN 0.318 8.552 8.270 0.052 0.068 0.441 71 H N 0.023 119.103 119.070 0.015 0.000 2.384 71 H HA -0.096 4.485 4.556 0.041 0.000 0.300 71 H C 2.470 177.761 175.328 -0.061 0.000 1.057 71 H CA 2.551 58.620 56.048 0.035 0.000 1.370 71 H CB 0.750 30.625 29.762 0.189 0.000 1.417 71 H HN -0.062 8.284 8.280 0.289 0.107 0.527 72 I N -0.392 120.197 120.570 0.031 0.000 2.208 72 I HA -0.573 3.515 4.170 -0.137 0.000 0.245 72 I C 1.653 177.704 176.117 -0.110 0.000 1.097 72 I CA 4.733 65.973 61.300 -0.100 0.000 1.363 72 I CB -0.358 37.550 38.000 -0.154 0.000 1.051 72 I HN 0.452 8.701 8.210 0.066 0.000 0.413 73 R N -2.019 118.427 120.500 -0.089 0.000 2.081 73 R HA -0.340 3.933 4.340 -0.112 0.000 0.235 73 R C 2.194 178.472 176.300 -0.036 0.000 1.131 73 R CA 3.475 59.530 56.100 -0.076 0.000 0.960 73 R CB -0.453 29.816 30.300 -0.052 0.000 0.856 73 R HN -0.538 7.696 8.270 -0.061 0.000 0.436 74 K N 0.613 120.997 120.400 -0.028 0.000 2.026 74 K HA -0.221 4.083 4.320 -0.026 0.000 0.208 74 K C 2.406 178.992 176.600 -0.023 0.000 1.048 74 K CA 3.147 59.412 56.287 -0.037 0.000 0.929 74 K CB -0.310 32.143 32.500 -0.078 0.000 0.713 74 K HN -0.765 7.396 8.250 -0.016 0.079 0.439 75 L N -0.709 120.497 121.223 -0.028 0.000 1.994 75 L HA -0.393 3.957 4.340 0.016 0.000 0.208 75 L C 2.287 179.253 176.870 0.160 0.000 1.071 75 L CA 3.297 58.165 54.840 0.047 0.000 0.745 75 L CB -0.087 41.956 42.059 -0.027 0.000 0.892 75 L HN 0.137 8.340 8.230 -0.046 0.000 0.431 76 L N -2.307 118.948 121.223 0.053 0.000 2.079 76 L HA -0.450 3.929 4.340 0.064 0.000 0.210 76 L C 2.689 179.607 176.870 0.080 0.000 1.081 76 L CA 3.473 58.342 54.840 0.049 0.000 0.752 76 L CB -0.492 41.557 42.059 -0.018 0.000 0.896 76 L HN 0.289 8.514 8.230 -0.008 0.000 0.433 77 S N -0.933 114.808 115.700 0.069 0.000 2.371 77 S HA -0.228 4.281 4.470 0.064 0.000 0.224 77 S C 1.995 176.677 174.600 0.137 0.000 1.029 77 S CA 2.987 61.232 58.200 0.075 0.000 0.978 77 S CB -0.220 63.003 63.200 0.040 0.000 0.833 77 S HN -0.148 8.094 8.310 0.042 0.093 0.466 78 A N 0.202 123.138 122.820 0.193 0.000 1.969 78 A HA -0.159 4.304 4.320 0.238 0.000 0.218 78 A C 2.264 180.169 177.584 0.535 0.000 1.169 78 A CA 2.646 54.880 52.037 0.327 0.000 0.635 78 A CB -0.654 18.473 19.000 0.212 0.000 0.810 78 A HN 0.248 8.307 8.150 0.151 0.182 0.445 79 A N -1.326 121.773 122.820 0.466 0.000 1.898 79 A HA -0.224 4.013 4.320 -0.140 0.000 0.216 79 A C 2.390 180.049 177.584 0.124 0.000 1.181 79 A CA 2.539 54.650 52.037 0.124 0.000 0.620 79 A CB -0.591 18.397 19.000 -0.021 0.000 0.819 79 A HN 0.280 8.667 8.150 0.421 0.016 0.442 80 R N -2.942 117.634 120.500 0.126 0.000 2.148 80 R HA -0.244 4.137 4.340 0.069 0.000 0.227 80 R C 1.328 177.691 176.300 0.105 0.000 1.103 80 R CA 2.457 58.612 56.100 0.091 0.000 0.983 80 R CB -0.049 30.293 30.300 0.069 0.000 0.874 80 R HN -0.657 7.696 8.270 0.137 0.000 0.451 81 L N -4.296 117.020 121.223 0.156 0.000 2.492 81 L HA -0.093 4.306 4.340 0.098 0.000 0.223 81 L C -0.067 176.921 176.870 0.197 0.000 1.132 81 L CA -0.007 54.925 54.840 0.152 0.000 0.850 81 L CB 0.350 42.507 42.059 0.163 0.000 0.966 81 L HN -0.761 7.443 8.230 0.192 0.140 0.454 82 F N 2.110 122.082 119.950 0.037 0.000 2.512 82 F HA -0.149 4.401 4.527 0.038 0.000 0.350 82 F C -0.830 174.950 175.800 -0.034 0.000 1.212 82 F CA -0.940 57.049 58.000 -0.018 0.000 1.099 82 F CB -0.680 38.207 39.000 -0.189 0.000 1.238 82 F HN -0.668 7.617 8.300 0.300 0.195 0.600 83 K N 9.317 129.533 120.400 -0.307 0.000 2.250 83 K HA 0.086 4.239 4.320 -0.278 0.000 0.280 83 K C -0.662 175.611 176.600 -0.545 0.000 1.098 83 K CA -0.761 55.326 56.287 -0.334 0.000 0.916 83 K CB -0.227 32.183 32.500 -0.150 0.000 1.209 83 K HN -0.055 8.119 8.250 -0.127 0.000 0.461 84 L N 6.970 127.823 121.223 -0.618 0.000 2.439 84 L HA 0.139 4.077 4.340 -0.670 0.000 0.269 84 L C -1.039 175.676 176.870 -0.257 0.000 1.179 84 L CA -1.451 53.076 54.840 -0.522 0.000 0.828 84 L CB -0.348 41.475 42.059 -0.393 0.000 1.106 84 L HN 0.080 7.998 8.230 -0.521 0.000 0.467 85 P HA 0.219 4.581 4.420 -0.096 0.000 0.271 85 P C -2.172 175.081 177.300 -0.079 0.000 1.218 85 P CA -1.484 61.555 63.100 -0.103 0.000 0.780 85 P CB -0.463 31.197 31.700 -0.068 0.000 0.901 86 P HA 0.056 4.447 4.420 -0.049 0.000 0.273 86 P C -0.724 176.556 177.300 -0.034 0.000 1.250 86 P CA -0.193 62.880 63.100 -0.045 0.000 0.793 86 P CB 0.771 32.449 31.700 -0.037 0.000 1.011 87 G N 0.604 109.388 108.800 -0.028 0.000 3.247 87 G HA2 0.212 4.161 3.960 -0.019 0.000 0.163 87 G HA3 0.212 4.161 3.960 -0.019 0.000 0.163 87 G C -1.333 173.557 174.900 -0.016 0.000 1.206 87 G CA -0.130 44.958 45.100 -0.020 0.000 0.918 87 G HN 0.123 8.396 8.290 -0.028 0.000 0.625 88 P HA 0.077 4.491 4.420 -0.010 0.000 0.239 88 P C -0.900 176.393 177.300 -0.011 0.000 1.184 88 P CA 0.235 63.329 63.100 -0.011 0.000 0.760 88 P CB 0.366 32.061 31.700 -0.009 0.000 0.884 89 E N -1.621 118.571 120.200 -0.014 0.000 2.055 89 E HA -0.343 3.998 4.350 -0.015 0.000 0.251 89 E C -1.239 175.355 176.600 -0.011 0.000 1.718 89 E CA 0.495 56.887 56.400 -0.014 0.000 0.881 89 E CB -0.398 29.294 29.700 -0.014 0.000 0.890 89 E HN -0.021 8.235 8.360 -0.016 0.094 0.319 90 A N 3.264 126.078 122.820 -0.011 0.000 3.445 90 A HA -0.087 4.227 4.320 -0.009 0.000 0.184 90 A C -1.355 176.224 177.584 -0.009 0.000 1.331 90 A CA 0.186 52.218 52.037 -0.009 0.000 1.364 90 A CB -0.311 18.684 19.000 -0.008 0.000 1.117 90 A HN -0.232 7.910 8.150 -0.012 0.000 0.502 91 M N 0.847 120.442 119.600 -0.009 0.000 2.248 91 M HA -0.056 4.420 4.480 -0.008 0.000 0.337 91 M C -0.593 175.701 176.300 -0.010 0.000 1.121 91 M CA 0.252 55.547 55.300 -0.009 0.000 1.155 91 M CB 0.885 33.480 32.600 -0.008 0.000 1.514 91 M HN -0.103 8.182 8.290 -0.009 0.000 0.452 92 S N 2.423 118.118 115.700 -0.009 0.000 5.037 92 S HA 0.091 4.555 4.470 -0.011 0.000 0.158 92 S C -0.605 173.990 174.600 -0.009 0.000 1.095 92 S CA -0.097 58.097 58.200 -0.010 0.000 1.338 92 S CB 0.723 63.917 63.200 -0.010 0.000 1.762 92 S HN 0.256 8.561 8.310 -0.008 0.000 0.498 93 G N 2.511 111.307 108.800 -0.008 0.000 2.368 93 G HA2 0.065 4.021 3.960 -0.007 0.000 0.269 93 G HA3 0.065 4.021 3.960 -0.007 0.000 0.269 93 G C -2.733 172.163 174.900 -0.006 0.000 1.291 93 G CA 0.423 45.519 45.100 -0.007 0.000 0.903 93 G HN -0.299 7.986 8.290 -0.007 0.000 0.483 94 P HA 0.089 4.506 4.420 -0.005 0.000 0.219 94 P C -0.567 176.730 177.300 -0.005 0.000 1.150 94 P CA 0.716 63.813 63.100 -0.005 0.000 0.814 94 P CB 0.485 32.182 31.700 -0.005 0.000 0.787 95 S N 0.340 116.037 115.700 -0.005 0.000 2.442 95 S HA 0.065 4.532 4.470 -0.005 0.000 0.297 95 S C -0.197 174.400 174.600 -0.006 0.000 1.131 95 S CA -0.740 57.457 58.200 -0.005 0.000 1.092 95 S CB 1.048 64.245 63.200 -0.005 0.000 0.998 95 S HN -0.538 7.748 8.310 -0.006 0.021 0.478 96 S N 4.311 120.007 115.700 -0.006 0.000 2.584 96 S HA 0.072 4.538 4.470 -0.007 0.000 0.270 96 S C 0.775 175.371 174.600 -0.007 0.000 1.346 96 S CA 0.691 58.887 58.200 -0.006 0.000 1.018 96 S CB 0.756 63.952 63.200 -0.006 0.000 0.899 96 S HN 0.166 8.473 8.310 -0.005 0.000 0.542 97 G N 0.000 108.795 108.800 -0.008 0.000 5.446 97 G HA2 0.000 nan 3.960 nan 0.000 0.244 97 G HA3 0.000 3.954 3.960 -0.009 0.000 0.244 97 G CA 0.000 45.095 45.100 -0.009 0.000 0.502 97 G HN 0.000 8.285 8.290 -0.008 0.000 0.925