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 1fer_1_A DATA FIRST_RESID 1 DATA SEQUENCE AFVVTDNCIK CKYTDCVEVC PVDCFYEGPN FLVIHPDECI DCALCEPECP DATA SEQUENCE AQAIFSEDEV PEDMQEFIQL NAELAEVWPN ITEKKDPLPD AEDWDGVKGK DATA SEQUENCE LQHLER 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 A HA 0.000 4.320 4.320 0.000 0.000 0.244 1 A C 0.000 177.659 177.584 0.125 0.000 1.274 1 A CA 0.000 52.130 52.037 0.156 0.000 0.836 1 A CB 0.000 19.057 19.000 0.095 0.000 0.831 2 F N 0.340 120.303 119.950 0.021 0.000 2.378 2 F HA 0.676 5.196 4.527 -0.012 0.000 0.325 2 F C 0.459 176.289 175.800 0.051 0.000 1.097 2 F CA -0.366 57.662 58.000 0.046 0.000 1.079 2 F CB 2.028 41.047 39.000 0.031 0.000 1.240 2 F HN 0.367 8.667 8.300 0.000 0.000 0.519 3 V N 2.640 122.672 119.914 0.198 0.000 2.709 3 V HA 0.415 4.528 4.120 -0.011 0.000 0.308 3 V C -0.818 175.423 176.094 0.246 0.000 1.062 3 V CA -0.983 61.433 62.300 0.193 0.000 0.901 3 V CB 1.959 33.884 31.823 0.169 0.000 1.003 3 V HN 0.445 8.635 8.190 0.000 0.000 0.425 4 V N 4.187 124.241 119.914 0.234 0.000 2.465 4 V HA 0.580 4.693 4.120 -0.011 0.000 0.279 4 V C 0.683 176.950 176.094 0.288 0.000 1.045 4 V CA 0.003 62.443 62.300 0.233 0.000 0.938 4 V CB 1.391 33.273 31.823 0.099 0.000 0.986 4 V HN 1.100 9.290 8.190 0.000 0.000 0.467 5 T N -0.365 114.258 114.554 0.116 0.000 2.768 5 T HA 0.321 4.665 4.350 -0.011 0.000 0.268 5 T C 0.874 175.230 174.700 -0.573 0.000 0.969 5 T CA -0.033 61.758 62.100 -0.516 0.000 1.008 5 T CB 1.065 69.746 68.868 -0.312 0.000 1.371 5 T HN 0.498 8.738 8.240 0.000 0.000 0.587 6 D N 0.325 120.115 120.400 -1.016 0.000 2.170 6 D HA -0.213 4.420 4.640 -0.011 0.000 0.193 6 D C 1.779 178.069 176.300 -0.016 0.000 1.004 6 D CA 1.703 55.487 54.000 -0.359 0.000 0.860 6 D CB -0.237 40.495 40.800 -0.113 0.000 0.931 6 D HN 0.565 8.935 8.370 0.000 0.000 0.448 7 N N -0.873 117.853 118.700 0.042 0.000 2.494 7 N HA -0.079 4.654 4.740 -0.011 0.000 0.182 7 N C 1.407 177.010 175.510 0.155 0.000 1.076 7 N CA 0.411 53.532 53.050 0.118 0.000 0.908 7 N CB -0.417 38.148 38.487 0.130 0.000 0.967 7 N HN 0.340 8.720 8.380 0.000 0.000 0.449 8 C N 0.125 119.551 119.300 0.210 0.000 2.422 8 C HA 0.129 4.582 4.460 -0.011 0.000 0.279 8 C C 0.978 176.118 174.990 0.251 0.000 1.305 8 C CA -0.327 58.845 59.018 0.256 0.000 1.757 8 C CB -1.166 26.785 27.740 0.352 0.000 1.962 8 C HN 0.330 8.560 8.230 0.000 0.000 0.499 9 I N 2.292 123.018 120.570 0.258 0.000 2.742 9 I HA -0.009 4.154 4.170 -0.011 0.000 0.287 9 I C 1.132 177.215 176.117 -0.056 0.000 1.186 9 I CA 0.878 62.243 61.300 0.108 0.000 1.417 9 I CB 0.125 38.121 38.000 -0.007 0.000 1.377 9 I HN 0.460 8.670 8.210 0.000 0.000 0.556 10 K N 2.230 122.535 120.400 -0.158 0.000 3.500 10 K HA -0.216 4.098 4.320 -0.011 0.000 0.313 10 K C 0.683 177.150 176.600 -0.221 0.000 1.338 10 K CA 0.984 57.063 56.287 -0.345 0.000 0.963 10 K CB -1.680 30.297 32.500 -0.871 0.000 1.267 10 K HN 0.767 9.017 8.250 0.000 0.000 0.448 11 C N 0.111 119.307 119.300 -0.173 0.000 2.508 11 C HA 0.128 4.581 4.460 -0.011 0.000 0.303 11 C C 1.031 175.772 174.990 -0.414 0.000 1.496 11 C CA 0.186 58.979 59.018 -0.375 0.000 2.041 11 C CB 0.045 27.566 27.740 -0.364 0.000 2.011 11 C HN 0.568 8.798 8.230 0.000 0.000 0.655 12 K N 0.297 120.571 120.400 -0.210 0.000 3.689 12 K HA -0.233 4.080 4.320 -0.011 0.000 0.276 12 K C -0.124 176.403 176.600 -0.121 0.000 0.932 12 K CA 0.070 56.288 56.287 -0.114 0.000 0.758 12 K CB -1.145 31.298 32.500 -0.096 0.000 1.500 12 K HN 0.685 8.935 8.250 0.000 0.000 0.448 13 Y N 0.206 120.487 120.300 -0.032 0.000 2.352 13 Y HA -0.170 4.373 4.550 -0.011 0.000 0.292 13 Y C 2.033 177.884 175.900 -0.083 0.000 1.136 13 Y CA 1.766 59.839 58.100 -0.046 0.000 1.227 13 Y CB 0.000 38.438 38.460 -0.037 0.000 0.991 13 Y HN 0.710 8.990 8.280 0.000 0.000 0.545 14 T N -3.387 111.179 114.554 0.019 0.000 4.386 14 T HA -0.316 4.027 4.350 -0.011 0.000 0.320 14 T C 0.583 175.201 174.700 -0.136 0.000 0.916 14 T CA 1.039 63.074 62.100 -0.109 0.000 2.028 14 T CB -1.983 66.818 68.868 -0.111 0.000 1.935 14 T HN 0.369 8.609 8.240 0.000 0.000 0.894 15 D N 0.607 120.954 120.400 -0.089 0.000 2.144 15 D HA 0.006 4.639 4.640 -0.011 0.000 0.200 15 D C 2.607 178.800 176.300 -0.178 0.000 0.978 15 D CA 1.518 55.450 54.000 -0.113 0.000 0.833 15 D CB -0.673 40.069 40.800 -0.097 0.000 0.961 15 D HN 0.964 9.334 8.370 0.000 0.000 0.470 16 C N 0.263 119.410 119.300 -0.254 0.000 2.403 16 C HA -0.115 4.338 4.460 -0.011 0.000 0.277 16 C C 2.780 177.465 174.990 -0.508 0.000 1.248 16 C CA 0.654 59.457 59.018 -0.360 0.000 1.762 16 C CB -1.556 25.895 27.740 -0.481 0.000 2.014 16 C HN 0.282 8.512 8.230 0.000 0.000 0.486 17 V N -0.159 119.385 119.914 -0.617 0.000 2.626 17 V HA -0.076 4.037 4.120 -0.011 0.000 0.252 17 V C 2.479 178.463 176.094 -0.183 0.000 1.067 17 V CA 2.255 64.281 62.300 -0.457 0.000 1.081 17 V CB -0.849 30.761 31.823 -0.356 0.000 0.686 17 V HN 0.468 8.658 8.190 0.000 0.000 0.468 18 E N 1.250 121.358 120.200 -0.153 0.000 2.204 18 E HA -0.079 4.265 4.350 -0.011 0.000 0.194 18 E C 2.240 178.804 176.600 -0.061 0.000 0.989 18 E CA 1.745 58.092 56.400 -0.089 0.000 0.824 18 E CB -0.138 29.515 29.700 -0.079 0.000 0.756 18 E HN 0.824 9.184 8.360 0.000 0.000 0.477 19 V N -1.821 118.058 119.914 -0.060 0.000 3.506 19 V HA 0.158 4.272 4.120 -0.011 0.000 0.263 19 V C 1.300 177.391 176.094 -0.004 0.000 1.203 19 V CA -0.402 61.878 62.300 -0.034 0.000 1.133 19 V CB -0.599 31.199 31.823 -0.043 0.000 0.802 19 V HN 0.082 8.272 8.190 0.000 0.000 0.459 20 C N 4.666 123.992 119.300 0.042 0.000 2.638 20 C HA 0.331 4.784 4.460 -0.011 0.000 0.410 20 C C 0.474 175.487 174.990 0.038 0.000 1.404 20 C CA -0.420 58.653 59.018 0.092 0.000 1.651 20 C CB 0.588 28.480 27.740 0.254 0.000 2.495 20 C HN 0.569 8.799 8.230 0.000 0.000 0.606 21 P HA -0.074 4.346 4.420 0.000 0.000 0.220 21 P C 0.942 178.245 177.300 0.006 0.000 1.152 21 P CA 1.780 64.881 63.100 0.002 0.000 0.812 21 P CB -0.118 31.577 31.700 -0.009 0.000 0.792 22 V N -4.796 115.124 119.914 0.010 0.000 3.578 22 V HA 0.283 4.396 4.120 -0.011 0.000 0.290 22 V C -0.192 175.908 176.094 0.011 0.000 1.376 22 V CA -0.101 62.202 62.300 0.006 0.000 1.083 22 V CB -1.186 30.637 31.823 -0.000 0.000 0.911 22 V HN -0.086 8.104 8.190 0.000 0.000 0.433 23 D N 1.233 121.652 120.400 0.033 0.000 2.746 23 D HA -0.178 4.455 4.640 -0.011 0.000 0.241 23 D C 0.610 176.900 176.300 -0.016 0.000 1.140 23 D CA 1.241 55.260 54.000 0.031 0.000 0.707 23 D CB -1.420 39.374 40.800 -0.010 0.000 1.034 23 D HN 0.940 9.310 8.370 0.000 0.000 0.423 24 C N -0.939 118.360 119.300 -0.001 0.000 2.470 24 C HA 0.569 5.022 4.460 -0.011 0.000 0.311 24 C C 0.482 175.415 174.990 -0.094 0.000 1.387 24 C CA -1.078 57.942 59.018 0.003 0.000 1.783 24 C CB -1.465 26.286 27.740 0.019 0.000 2.416 24 C HN 0.159 8.389 8.230 0.000 0.000 0.558 25 F N 1.034 120.893 119.950 -0.152 0.000 2.421 25 F HA 0.635 5.156 4.527 -0.010 0.000 0.337 25 F C 0.059 175.618 175.800 -0.401 0.000 1.105 25 F CA -0.387 57.554 58.000 -0.100 0.000 1.049 25 F CB 0.966 39.913 39.000 -0.088 0.000 1.139 25 F HN 0.177 8.477 8.300 0.000 0.000 0.479 26 Y N 0.794 121.259 120.300 0.275 0.000 2.485 26 Y HA 0.365 4.913 4.550 -0.004 0.000 0.345 26 Y C -0.309 175.737 175.900 0.244 0.000 0.998 26 Y CA -1.083 57.173 58.100 0.260 0.000 1.059 26 Y CB 1.845 40.483 38.460 0.297 0.000 1.234 26 Y HN 0.470 8.750 8.280 0.000 0.000 0.461 27 E N 1.343 121.674 120.200 0.219 0.000 2.151 27 E HA 0.609 4.953 4.350 -0.011 0.000 0.275 27 E C -0.598 175.608 176.600 -0.657 0.000 0.936 27 E CA -0.539 55.789 56.400 -0.120 0.000 0.777 27 E CB 1.181 30.809 29.700 -0.119 0.000 1.108 27 E HN 0.900 9.260 8.360 0.000 0.000 0.401 28 G N 3.493 111.625 108.800 -1.113 0.000 2.644 28 G HA2 0.330 4.283 3.960 -0.011 0.000 0.307 28 G HA3 0.330 4.283 3.960 -0.011 0.000 0.307 28 G C -2.064 172.400 174.900 -0.728 0.000 1.250 28 G CA -1.473 42.499 45.100 -1.881 0.000 0.996 28 G HN 0.380 8.670 8.290 0.000 0.000 0.489 29 P HA -0.118 4.302 4.420 0.000 0.000 0.217 29 P C 0.750 177.960 177.300 -0.149 0.000 1.151 29 P CA 1.770 64.745 63.100 -0.209 0.000 0.849 29 P CB 0.254 31.890 31.700 -0.107 0.000 0.787 30 N N -3.868 114.771 118.700 -0.102 0.000 2.381 30 N HA 0.128 4.861 4.740 -0.011 0.000 0.257 30 N C -0.725 174.851 175.510 0.110 0.000 1.409 30 N CA -0.426 52.599 53.050 -0.041 0.000 0.836 30 N CB -0.424 38.021 38.487 -0.070 0.000 1.384 30 N HN 0.044 8.424 8.380 0.000 0.000 0.490 31 F N 0.028 119.926 119.950 -0.086 0.000 2.719 31 F HA 0.675 5.194 4.527 -0.014 0.000 0.309 31 F C -2.253 173.587 175.800 0.067 0.000 1.138 31 F CA -1.064 56.971 58.000 0.057 0.000 0.943 31 F CB 0.888 40.023 39.000 0.226 0.000 1.304 31 F HN -0.131 8.169 8.300 0.000 0.000 0.445 32 L N 3.581 124.550 121.223 -0.423 0.000 2.341 32 L HA 0.882 5.216 4.340 -0.011 0.000 0.267 32 L C -0.876 175.746 176.870 -0.413 0.000 1.009 32 L CA -0.890 53.812 54.840 -0.229 0.000 0.819 32 L CB 2.162 44.212 42.059 -0.015 0.000 1.323 32 L HN 0.584 8.814 8.230 0.000 0.000 0.425 33 V N -0.495 119.452 119.914 0.055 0.000 3.040 33 V HA 0.665 4.779 4.120 -0.011 0.000 0.312 33 V C -0.498 175.670 176.094 0.124 0.000 1.115 33 V CA -0.796 61.545 62.300 0.068 0.000 0.998 33 V CB 2.023 33.946 31.823 0.166 0.000 1.042 33 V HN 0.542 8.732 8.190 0.000 0.000 0.433 34 I N 2.654 123.220 120.570 -0.007 0.000 2.377 34 I HA 0.383 4.547 4.170 -0.011 0.000 0.293 34 I C -0.295 175.849 176.117 0.045 0.000 0.987 34 I CA -0.585 60.625 61.300 -0.150 0.000 1.185 34 I CB 1.288 39.142 38.000 -0.243 0.000 1.341 34 I HN 0.792 9.002 8.210 0.000 0.000 0.455 35 H N 9.018 128.123 119.070 0.059 0.000 2.800 35 H HA 0.188 4.735 4.556 -0.014 0.000 0.291 35 H C -1.835 173.497 175.328 0.008 0.000 1.076 35 H CA -2.181 53.886 56.048 0.031 0.000 1.452 35 H CB 1.451 31.268 29.762 0.092 0.000 1.461 35 H HN 0.366 8.646 8.280 0.000 0.000 0.488 36 P HA -0.124 4.296 4.420 0.000 0.000 0.218 36 P C 0.485 177.887 177.300 0.170 0.000 1.149 36 P CA 0.917 64.092 63.100 0.125 0.000 0.817 36 P CB 0.651 32.373 31.700 0.037 0.000 0.785 37 D N 0.066 120.640 120.400 0.290 0.000 2.317 37 D HA -0.058 4.575 4.640 -0.011 0.000 0.211 37 D C 1.775 178.105 176.300 0.050 0.000 0.966 37 D CA 0.799 54.887 54.000 0.147 0.000 0.876 37 D CB -0.107 40.782 40.800 0.148 0.000 0.927 37 D HN 0.411 8.781 8.370 0.000 0.000 0.519 38 E N -0.166 120.053 120.200 0.033 0.000 2.276 38 E HA 0.031 4.374 4.350 -0.011 0.000 0.193 38 E C 0.761 177.372 176.600 0.019 0.000 0.983 38 E CA -0.171 56.212 56.400 -0.028 0.000 0.861 38 E CB 0.460 30.112 29.700 -0.079 0.000 0.817 38 E HN 0.069 8.429 8.360 0.000 0.000 0.485 39 C N 1.989 121.320 119.300 0.052 0.000 2.653 39 C HA 0.111 4.564 4.460 -0.011 0.000 0.421 39 C C 1.527 176.547 174.990 0.050 0.000 1.334 39 C CA -0.381 58.660 59.018 0.038 0.000 1.885 39 C CB -0.610 27.169 27.740 0.066 0.000 2.645 39 C HN 0.467 8.697 8.230 0.000 0.000 0.601 40 I N 1.590 122.178 120.570 0.030 0.000 3.914 40 I HA 0.312 4.475 4.170 -0.011 0.000 0.333 40 I C 0.387 176.538 176.117 0.057 0.000 1.449 40 I CA 0.008 61.330 61.300 0.037 0.000 1.135 40 I CB -0.536 37.472 38.000 0.014 0.000 1.073 40 I HN 0.612 8.822 8.210 0.000 0.000 0.401 41 D N 1.771 122.233 120.400 0.103 0.000 2.811 41 D HA -0.229 4.404 4.640 -0.011 0.000 0.231 41 D C 1.546 177.855 176.300 0.016 0.000 1.157 41 D CA 1.214 55.334 54.000 0.200 0.000 0.716 41 D CB -1.106 39.873 40.800 0.299 0.000 1.077 41 D HN 0.846 9.216 8.370 0.000 0.000 0.428 42 C N -1.428 117.795 119.300 -0.128 0.000 2.449 42 C HA 0.436 4.889 4.460 -0.011 0.000 0.283 42 C C 2.098 176.940 174.990 -0.246 0.000 1.453 42 C CA 0.886 59.824 59.018 -0.135 0.000 1.779 42 C CB -0.489 27.188 27.740 -0.104 0.000 1.779 42 C HN 0.918 9.148 8.230 0.000 0.000 0.546 43 A N -0.208 122.232 122.820 -0.634 0.000 3.132 43 A HA -0.219 4.095 4.320 -0.011 0.000 0.266 43 A C 1.130 178.499 177.584 -0.358 0.000 1.216 43 A CA 1.351 52.955 52.037 -0.722 0.000 0.985 43 A CB -2.088 16.812 19.000 -0.167 0.000 1.102 43 A HN 0.638 8.788 8.150 0.000 0.000 0.833 44 L N -0.278 120.790 121.223 -0.258 0.000 2.191 44 L HA -0.165 4.168 4.340 -0.011 0.000 0.212 44 L C 2.812 179.619 176.870 -0.105 0.000 1.103 44 L CA 2.348 57.106 54.840 -0.137 0.000 0.769 44 L CB -1.295 40.707 42.059 -0.095 0.000 0.908 44 L HN 1.047 9.277 8.230 0.000 0.000 0.438 45 C N -2.293 116.941 119.300 -0.109 0.000 2.467 45 C HA -0.044 4.410 4.460 -0.011 0.000 0.279 45 C C 2.545 177.527 174.990 -0.014 0.000 1.347 45 C CA 0.196 59.206 59.018 -0.013 0.000 1.748 45 C CB -1.001 26.840 27.740 0.168 0.000 1.977 45 C HN 0.636 8.866 8.230 0.000 0.000 0.501 46 E N 3.028 123.206 120.200 -0.036 0.000 2.058 46 E HA -0.191 4.152 4.350 -0.011 0.000 0.194 46 E C -0.191 176.390 176.600 -0.032 0.000 0.997 46 E CA 2.057 58.462 56.400 0.008 0.000 0.801 46 E CB -0.919 28.839 29.700 0.097 0.000 0.746 46 E HN 0.546 8.906 8.360 0.000 0.000 0.450 47 P HA -0.136 4.284 4.420 0.000 0.000 0.222 47 P C 0.686 177.952 177.300 -0.057 0.000 1.147 47 P CA 1.030 64.103 63.100 -0.045 0.000 0.790 47 P CB 0.101 31.778 31.700 -0.037 0.000 0.780 48 E N -0.393 119.772 120.200 -0.059 0.000 2.216 48 E HA -0.053 4.291 4.350 -0.011 0.000 0.192 48 E C 0.842 177.391 176.600 -0.085 0.000 0.988 48 E CA 0.138 56.494 56.400 -0.074 0.000 0.834 48 E CB -1.064 28.588 29.700 -0.079 0.000 0.772 48 E HN 0.194 8.554 8.360 0.000 0.000 0.479 49 C N 3.734 122.996 119.300 -0.063 0.000 2.662 49 C HA 0.071 4.524 4.460 -0.011 0.000 0.402 49 C C -1.085 173.854 174.990 -0.086 0.000 1.397 49 C CA -1.471 57.518 59.018 -0.048 0.000 1.575 49 C CB -0.143 27.592 27.740 -0.008 0.000 2.406 49 C HN 0.103 8.333 8.230 0.000 0.000 0.609 50 P HA -0.048 4.372 4.420 0.000 0.000 0.219 50 P C 1.001 178.228 177.300 -0.122 0.000 1.146 50 P CA 1.635 64.556 63.100 -0.298 0.000 0.808 50 P CB 0.095 31.315 31.700 -0.800 0.000 0.779 51 A N -0.184 122.670 122.820 0.056 0.000 2.275 51 A HA -0.015 4.298 4.320 -0.011 0.000 0.212 51 A C 0.776 178.404 177.584 0.074 0.000 1.201 51 A CA -0.028 52.105 52.037 0.161 0.000 0.843 51 A CB -0.905 18.262 19.000 0.278 0.000 0.873 51 A HN 0.288 8.438 8.150 0.000 0.000 0.492 52 Q N -1.636 118.165 119.800 0.001 0.000 2.388 52 Q HA -0.293 4.040 4.340 -0.011 0.000 0.346 52 Q C 0.607 176.541 176.000 -0.111 0.000 1.319 52 Q CA 0.767 56.523 55.803 -0.078 0.000 1.023 52 Q CB -2.372 26.315 28.738 -0.086 0.000 1.247 52 Q HN 0.912 9.182 8.270 0.000 0.000 0.411 53 A N 0.140 122.943 122.820 -0.028 0.000 2.238 53 A HA 0.332 4.645 4.320 -0.011 0.000 0.210 53 A C 0.959 178.542 177.584 -0.002 0.000 1.179 53 A CA -0.026 52.039 52.037 0.046 0.000 0.827 53 A CB 0.464 19.540 19.000 0.126 0.000 0.856 53 A HN 0.518 8.668 8.150 0.000 0.000 0.488 54 I N 0.020 120.512 120.570 -0.130 0.000 2.385 54 I HA 0.460 4.623 4.170 -0.011 0.000 0.294 54 I C -1.018 174.920 176.117 -0.298 0.000 0.988 54 I CA -0.374 60.920 61.300 -0.010 0.000 1.265 54 I CB 1.254 39.331 38.000 0.130 0.000 1.388 54 I HN 0.098 8.308 8.210 0.000 0.000 0.480 55 F N 2.858 122.887 119.950 0.130 0.000 2.588 55 F HA 0.305 4.825 4.527 -0.012 0.000 0.310 55 F C 0.502 176.174 175.800 -0.214 0.000 1.082 55 F CA -0.766 57.244 58.000 0.017 0.000 0.929 55 F CB 1.942 40.926 39.000 -0.027 0.000 1.254 55 F HN 0.277 8.577 8.300 0.000 0.000 0.455 56 S N 1.184 116.696 115.700 -0.313 0.000 2.560 56 S HA -0.018 4.445 4.470 -0.011 0.000 0.284 56 S C 1.384 175.784 174.600 -0.333 0.000 1.327 56 S CA -0.094 57.554 58.200 -0.920 0.000 1.055 56 S CB 0.621 63.411 63.200 -0.682 0.000 0.868 56 S HN 0.869 9.179 8.310 0.000 0.000 0.506 57 E N 2.375 122.390 120.200 -0.310 0.000 2.147 57 E HA -0.249 4.094 4.350 -0.011 0.000 0.199 57 E C 0.509 177.056 176.600 -0.088 0.000 1.005 57 E CA 1.863 58.189 56.400 -0.122 0.000 0.810 57 E CB -0.052 29.591 29.700 -0.095 0.000 0.736 57 E HN 0.727 9.087 8.360 0.000 0.000 0.460 58 D N -0.309 120.028 120.400 -0.105 0.000 2.349 58 D HA -0.027 4.607 4.640 -0.011 0.000 0.224 58 D C 0.591 176.858 176.300 -0.055 0.000 1.029 58 D CA 0.579 54.539 54.000 -0.066 0.000 0.879 58 D CB 0.238 41.005 40.800 -0.056 0.000 0.906 58 D HN 0.355 8.725 8.370 0.000 0.000 0.528 59 E N -0.298 119.869 120.200 -0.054 0.000 2.601 59 E HA 0.106 4.449 4.350 -0.011 0.000 0.219 59 E C -0.072 176.441 176.600 -0.144 0.000 0.964 59 E CA -0.122 56.261 56.400 -0.028 0.000 1.050 59 E CB 1.589 31.338 29.700 0.081 0.000 1.068 59 E HN -0.092 8.268 8.360 0.000 0.000 0.496 60 V N 3.890 123.695 119.914 -0.182 0.000 2.557 60 V HA -0.008 4.105 4.120 -0.011 0.000 0.301 60 V C -2.015 173.861 176.094 -0.364 0.000 1.026 60 V CA -0.860 61.221 62.300 -0.365 0.000 1.137 60 V CB 0.035 31.776 31.823 -0.137 0.000 0.917 60 V HN 0.053 8.243 8.190 0.000 0.000 0.484 61 P HA -0.005 4.415 4.420 0.000 0.000 0.268 61 P C 0.933 178.142 177.300 -0.151 0.000 1.208 61 P CA -0.039 62.886 63.100 -0.292 0.000 0.777 61 P CB 0.552 32.073 31.700 -0.299 0.000 0.875 62 E N 2.260 122.404 120.200 -0.093 0.000 2.085 62 E HA -0.234 4.110 4.350 -0.011 0.000 0.194 62 E C 0.831 177.415 176.600 -0.028 0.000 0.994 62 E CA 1.735 58.105 56.400 -0.050 0.000 0.801 62 E CB -0.370 29.309 29.700 -0.036 0.000 0.743 62 E HN 0.513 8.873 8.360 0.000 0.000 0.453 63 D N -0.897 119.491 120.400 -0.021 0.000 2.352 63 D HA -0.102 4.531 4.640 -0.011 0.000 0.232 63 D C 1.298 177.631 176.300 0.055 0.000 1.055 63 D CA 0.238 54.245 54.000 0.012 0.000 0.891 63 D CB -0.247 40.562 40.800 0.016 0.000 0.897 63 D HN 0.244 8.614 8.370 0.000 0.000 0.529 64 M N -0.248 119.382 119.600 0.051 0.000 2.502 64 M HA 0.105 4.578 4.480 -0.011 0.000 0.351 64 M C 1.026 177.455 176.300 0.214 0.000 1.118 64 M CA -0.306 55.105 55.300 0.184 0.000 0.952 64 M CB 0.927 33.552 32.600 0.041 0.000 1.424 64 M HN -0.199 8.091 8.290 0.000 0.000 0.529 65 Q N 0.838 120.690 119.800 0.087 0.000 2.234 65 Q HA -0.176 4.158 4.340 -0.011 0.000 0.206 65 Q C 1.665 177.702 176.000 0.061 0.000 0.980 65 Q CA 1.304 57.139 55.803 0.055 0.000 0.869 65 Q CB -0.048 28.695 28.738 0.009 0.000 0.912 65 Q HN 0.428 8.698 8.270 0.000 0.000 0.436 66 E N 0.237 120.452 120.200 0.025 0.000 2.160 66 E HA -0.133 4.210 4.350 -0.011 0.000 0.195 66 E C 1.603 178.145 176.600 -0.097 0.000 0.991 66 E CA 0.711 57.056 56.400 -0.091 0.000 0.810 66 E CB -0.254 29.310 29.700 -0.225 0.000 0.742 66 E HN 0.330 8.690 8.360 0.000 0.000 0.466 67 F N 0.209 120.170 119.950 0.020 0.000 2.333 67 F HA -0.100 4.421 4.527 -0.010 0.000 0.300 67 F C 2.211 178.055 175.800 0.073 0.000 1.083 67 F CA 0.569 58.615 58.000 0.076 0.000 1.395 67 F CB -0.231 38.846 39.000 0.127 0.000 1.056 67 F HN 0.032 8.332 8.300 0.000 0.000 0.529 68 I N 0.094 120.773 120.570 0.181 0.000 2.113 68 I HA -0.336 3.827 4.170 -0.011 0.000 0.238 68 I C 2.610 178.756 176.117 0.048 0.000 1.070 68 I CA 1.901 63.262 61.300 0.102 0.000 1.332 68 I CB -0.720 37.311 38.000 0.052 0.000 1.044 68 I HN 0.204 8.414 8.210 0.000 0.000 0.402 69 Q N 0.842 120.644 119.800 0.004 0.000 2.245 69 Q HA -0.115 4.218 4.340 -0.011 0.000 0.201 69 Q C 2.260 178.229 176.000 -0.053 0.000 0.955 69 Q CA 1.100 56.882 55.803 -0.035 0.000 0.870 69 Q CB -0.302 28.404 28.738 -0.054 0.000 0.945 69 Q HN 0.514 8.784 8.270 0.000 0.000 0.461 70 L N 1.007 122.203 121.223 -0.045 0.000 2.046 70 L HA -0.157 4.176 4.340 -0.011 0.000 0.208 70 L C 2.048 178.923 176.870 0.007 0.000 1.077 70 L CA 1.327 56.131 54.840 -0.061 0.000 0.747 70 L CB -0.451 41.543 42.059 -0.108 0.000 0.896 70 L HN 0.482 8.712 8.230 0.000 0.000 0.432 71 N N -0.255 118.508 118.700 0.104 0.000 2.120 71 N HA -0.190 4.544 4.740 -0.011 0.000 0.188 71 N C 1.784 177.257 175.510 -0.062 0.000 1.024 71 N CA 1.391 54.495 53.050 0.090 0.000 0.852 71 N CB 0.010 38.573 38.487 0.126 0.000 1.003 71 N HN 0.355 8.735 8.380 0.000 0.000 0.424 72 A N 1.582 124.346 122.820 -0.093 0.000 1.902 72 A HA -0.159 4.154 4.320 -0.011 0.000 0.217 72 A C 2.011 179.450 177.584 -0.243 0.000 1.181 72 A CA 1.323 53.245 52.037 -0.192 0.000 0.623 72 A CB -0.357 18.562 19.000 -0.135 0.000 0.818 72 A HN 0.338 8.488 8.150 0.000 0.000 0.443 73 E N -0.277 119.806 120.200 -0.195 0.000 2.072 73 E HA -0.041 4.303 4.350 -0.011 0.000 0.190 73 E C 1.915 178.339 176.600 -0.293 0.000 0.982 73 E CA 0.892 57.162 56.400 -0.217 0.000 0.803 73 E CB -0.235 29.355 29.700 -0.183 0.000 0.755 73 E HN 0.593 8.953 8.360 0.000 0.000 0.453 74 L N 0.620 121.634 121.223 -0.348 0.000 2.217 74 L HA -0.046 4.287 4.340 -0.011 0.000 0.211 74 L C 2.466 179.082 176.870 -0.423 0.000 1.107 74 L CA 0.509 54.996 54.840 -0.589 0.000 0.783 74 L CB -0.331 41.212 42.059 -0.860 0.000 0.919 74 L HN 0.120 8.350 8.230 0.000 0.000 0.442 75 A N -0.507 122.130 122.820 -0.305 0.000 2.067 75 A HA -0.135 4.178 4.320 -0.011 0.000 0.219 75 A C 2.014 179.298 177.584 -0.500 0.000 1.158 75 A CA 1.109 52.916 52.037 -0.383 0.000 0.661 75 A CB -0.186 18.514 19.000 -0.499 0.000 0.801 75 A HN 0.287 8.437 8.150 0.000 0.000 0.452 76 E N -0.515 119.469 120.200 -0.359 0.000 2.481 76 E HA -0.005 4.338 4.350 -0.011 0.000 0.195 76 E C 1.632 178.146 176.600 -0.143 0.000 1.047 76 E CA 1.220 57.482 56.400 -0.230 0.000 0.867 76 E CB 0.325 29.918 29.700 -0.177 0.000 0.858 76 E HN 0.674 9.034 8.360 0.000 0.000 0.513 77 V N -4.620 115.205 119.914 -0.149 0.000 3.562 77 V HA 0.287 4.400 4.120 -0.011 0.000 0.270 77 V C 0.500 176.685 176.094 0.151 0.000 1.418 77 V CA -0.506 61.765 62.300 -0.048 0.000 1.033 77 V CB 0.134 31.881 31.823 -0.127 0.000 0.820 77 V HN -0.069 8.121 8.190 0.000 0.000 0.441 78 W N 2.437 123.766 121.300 0.048 0.000 2.359 78 W HA 0.669 5.326 4.660 -0.005 0.000 0.344 78 W C -2.330 174.328 176.519 0.233 0.000 1.170 78 W CA -2.632 54.792 57.345 0.130 0.000 1.296 78 W CB 0.338 29.895 29.460 0.161 0.000 1.197 78 W HN 0.042 8.222 8.180 0.000 0.000 0.618 79 P HA 0.013 4.433 4.420 0.000 0.000 0.274 79 P C -0.377 177.116 177.300 0.323 0.000 1.231 79 P CA -0.255 63.034 63.100 0.315 0.000 0.790 79 P CB 0.968 32.758 31.700 0.150 0.000 0.951 80 N N 1.400 120.204 118.700 0.173 0.000 2.513 80 N HA 0.197 4.931 4.740 -0.011 0.000 0.268 80 N C -0.528 174.898 175.510 -0.139 0.000 1.180 80 N CA -0.394 52.514 53.050 -0.238 0.000 0.948 80 N CB 0.301 38.675 38.487 -0.189 0.000 1.083 80 N HN 0.403 8.783 8.380 0.000 0.000 0.455 81 I N 2.847 123.314 120.570 -0.171 0.000 2.433 81 I HA 0.228 4.392 4.170 -0.011 0.000 0.292 81 I C 0.577 176.639 176.117 -0.092 0.000 1.001 81 I CA -0.345 60.897 61.300 -0.097 0.000 1.119 81 I CB 1.654 39.605 38.000 -0.082 0.000 1.289 81 I HN 0.675 8.885 8.210 0.000 0.000 0.438 82 T N 1.497 116.007 114.554 -0.073 0.000 3.004 82 T HA 0.390 4.733 4.350 -0.011 0.000 0.266 82 T C 0.259 174.922 174.700 -0.062 0.000 0.986 82 T CA -0.228 61.836 62.100 -0.060 0.000 0.902 82 T CB 0.184 69.024 68.868 -0.047 0.000 1.118 82 T HN 0.452 8.692 8.240 0.000 0.000 0.522 83 E N 1.896 122.054 120.200 -0.069 0.000 2.248 83 E HA 0.437 4.781 4.350 -0.011 0.000 0.267 83 E C -0.876 175.676 176.600 -0.079 0.000 0.877 83 E CA -0.782 55.579 56.400 -0.066 0.000 0.759 83 E CB 2.653 32.324 29.700 -0.049 0.000 1.182 83 E HN 0.260 8.620 8.360 0.000 0.000 0.418 84 K N 2.947 123.298 120.400 -0.080 0.000 2.484 84 K HA -0.032 4.281 4.320 -0.011 0.000 0.280 84 K C 0.035 176.600 176.600 -0.058 0.000 1.013 84 K CA 0.393 56.633 56.287 -0.078 0.000 1.029 84 K CB 0.448 32.907 32.500 -0.069 0.000 0.902 84 K HN 0.449 8.699 8.250 0.000 0.000 0.481 85 K N 2.252 122.620 120.400 -0.054 0.000 2.261 85 K HA 0.371 4.684 4.320 -0.011 0.000 0.242 85 K C -0.912 175.673 176.600 -0.025 0.000 1.083 85 K CA -1.026 55.236 56.287 -0.040 0.000 0.880 85 K CB 0.611 33.082 32.500 -0.048 0.000 1.353 85 K HN 0.399 8.649 8.250 0.000 0.000 0.486 86 D N 2.109 122.498 120.400 -0.018 0.000 2.399 86 D HA 0.188 4.821 4.640 -0.011 0.000 0.241 86 D C -2.081 174.217 176.300 -0.003 0.000 1.133 86 D CA -0.866 53.133 54.000 -0.002 0.000 0.890 86 D CB 0.621 41.419 40.800 -0.004 0.000 1.201 86 D HN 0.249 8.619 8.370 0.000 0.000 0.432 87 P HA -0.048 4.372 4.420 0.000 0.000 0.270 87 P C 0.070 177.327 177.300 -0.072 0.000 1.221 87 P CA -0.540 62.546 63.100 -0.023 0.000 0.788 87 P CB 0.475 32.201 31.700 0.043 0.000 0.904 88 L N 4.375 125.517 121.223 -0.136 0.000 2.514 88 L HA 0.019 4.352 4.340 -0.011 0.000 0.280 88 L C -0.918 175.916 176.870 -0.060 0.000 1.223 88 L CA -1.170 53.608 54.840 -0.102 0.000 0.864 88 L CB -0.778 41.200 42.059 -0.136 0.000 1.118 88 L HN 0.439 8.669 8.230 0.000 0.000 0.494 89 P HA -0.202 4.218 4.420 0.000 0.000 0.218 89 P C 0.139 177.456 177.300 0.027 0.000 1.152 89 P CA 1.615 64.717 63.100 0.002 0.000 0.857 89 P CB 0.095 31.798 31.700 0.004 0.000 0.787 90 D N -1.995 118.438 120.400 0.054 0.000 2.772 90 D HA 0.312 4.945 4.640 -0.011 0.000 0.272 90 D C 1.286 177.675 176.300 0.149 0.000 1.314 90 D CA -0.434 53.628 54.000 0.103 0.000 0.835 90 D CB -0.428 40.458 40.800 0.144 0.000 1.080 90 D HN 0.020 8.390 8.370 0.000 0.000 0.482 91 A N 1.000 123.842 122.820 0.037 0.000 1.958 91 A HA -0.281 4.032 4.320 -0.011 0.000 0.221 91 A C 1.894 179.510 177.584 0.052 0.000 1.178 91 A CA 1.576 53.573 52.037 -0.067 0.000 0.642 91 A CB -0.331 18.434 19.000 -0.391 0.000 0.816 91 A HN 0.214 8.364 8.150 0.000 0.000 0.453 92 E N 0.248 120.515 120.200 0.111 0.000 2.274 92 E HA -0.085 4.258 4.350 -0.011 0.000 0.194 92 E C 1.389 178.036 176.600 0.077 0.000 0.996 92 E CA 1.022 57.508 56.400 0.145 0.000 0.840 92 E CB -0.184 29.590 29.700 0.123 0.000 0.772 92 E HN 0.575 8.935 8.360 0.000 0.000 0.491 93 D N -0.903 119.514 120.400 0.027 0.000 2.183 93 D HA -0.108 4.526 4.640 -0.011 0.000 0.203 93 D C 1.125 177.294 176.300 -0.219 0.000 0.969 93 D CA 0.772 54.693 54.000 -0.132 0.000 0.842 93 D CB -0.152 40.495 40.800 -0.254 0.000 0.957 93 D HN 0.333 8.703 8.370 0.000 0.000 0.484 94 W N 1.090 122.376 121.300 -0.024 0.000 2.942 94 W HA 0.045 4.700 4.660 -0.009 0.000 0.263 94 W C 0.618 177.141 176.519 0.007 0.000 1.296 94 W CA -0.570 56.759 57.345 -0.027 0.000 1.504 94 W CB 0.278 29.698 29.460 -0.067 0.000 1.096 94 W HN -0.237 7.943 8.180 0.000 0.000 0.639 95 D N 0.307 120.839 120.400 0.219 0.000 2.368 95 D HA 0.187 4.820 4.640 -0.011 0.000 0.268 95 D C 1.205 177.593 176.300 0.148 0.000 1.298 95 D CA 1.829 55.948 54.000 0.199 0.000 0.938 95 D CB 0.516 41.465 40.800 0.248 0.000 1.101 95 D HN 0.323 8.693 8.370 0.000 0.000 0.509 96 G N 2.554 111.440 108.800 0.145 0.000 2.253 96 G HA2 -0.218 3.735 3.960 -0.011 0.000 0.209 96 G HA3 -0.218 3.735 3.960 -0.011 0.000 0.209 96 G C 0.326 175.289 174.900 0.105 0.000 0.997 96 G CA 0.020 45.184 45.100 0.107 0.000 0.640 96 G HN 0.556 8.846 8.290 0.000 0.000 0.496 97 V N 2.756 122.753 119.914 0.139 0.000 2.614 97 V HA 0.414 4.527 4.120 -0.011 0.000 0.291 97 V C 0.748 176.947 176.094 0.175 0.000 1.049 97 V CA -0.132 62.258 62.300 0.149 0.000 1.038 97 V CB 1.563 33.514 31.823 0.213 0.000 0.980 97 V HN 0.226 8.416 8.190 0.000 0.000 0.481 98 K N 2.513 122.999 120.400 0.143 0.000 2.098 98 K HA 0.464 4.777 4.320 -0.011 0.000 0.261 98 K C 0.961 177.653 176.600 0.152 0.000 0.987 98 K CA 0.499 56.865 56.287 0.131 0.000 0.916 98 K CB 1.293 33.850 32.500 0.095 0.000 1.039 98 K HN 1.059 9.309 8.250 0.000 0.000 0.455 99 G N 2.335 111.220 108.800 0.141 0.000 2.246 99 G HA2 -0.295 3.658 3.960 -0.011 0.000 0.273 99 G HA3 -0.295 3.658 3.960 -0.011 0.000 0.273 99 G C 0.550 175.550 174.900 0.167 0.000 1.055 99 G CA 0.529 45.710 45.100 0.135 0.000 0.851 99 G HN 0.666 8.956 8.290 0.000 0.000 0.500 100 K N -0.908 119.612 120.400 0.200 0.000 2.486 100 K HA 0.185 4.498 4.320 -0.011 0.000 0.194 100 K C 2.401 179.084 176.600 0.139 0.000 1.033 100 K CA 0.576 57.004 56.287 0.234 0.000 1.004 100 K CB 0.037 32.646 32.500 0.182 0.000 0.798 100 K HN 0.403 8.653 8.250 0.000 0.000 0.495 101 L N 2.273 123.564 121.223 0.114 0.000 2.127 101 L HA -0.223 4.110 4.340 -0.011 0.000 0.211 101 L C 2.244 179.081 176.870 -0.056 0.000 1.089 101 L CA 1.723 56.576 54.840 0.023 0.000 0.757 101 L CB -0.447 41.610 42.059 -0.004 0.000 0.899 101 L HN 0.226 8.456 8.230 0.000 0.000 0.434 102 Q N -2.329 117.423 119.800 -0.080 0.000 2.439 102 Q HA -0.193 4.141 4.340 -0.011 0.000 0.211 102 Q C 0.874 176.726 176.000 -0.246 0.000 0.978 102 Q CA 1.534 57.231 55.803 -0.176 0.000 0.897 102 Q CB -0.507 28.092 28.738 -0.231 0.000 0.956 102 Q HN 0.615 8.885 8.270 0.000 0.000 0.483 103 H N -0.167 118.863 119.070 -0.066 0.000 2.594 103 H HA 0.196 4.745 4.556 -0.011 0.000 0.279 103 H C -0.074 175.192 175.328 -0.104 0.000 1.042 103 H CA -0.525 55.458 56.048 -0.108 0.000 1.177 103 H CB 0.548 30.180 29.762 -0.216 0.000 1.524 103 H HN 0.195 8.475 8.280 0.000 0.000 0.537 104 L N 2.522 123.749 121.223 0.006 0.000 2.455 104 L HA 0.088 4.422 4.340 -0.011 0.000 0.272 104 L C 0.064 176.971 176.870 0.062 0.000 1.174 104 L CA 0.146 54.990 54.840 0.008 0.000 0.869 104 L CB 0.484 42.509 42.059 -0.057 0.000 1.130 104 L HN 0.044 8.274 8.230 0.000 0.000 0.474 105 E N 3.546 123.817 120.200 0.118 0.000 2.183 105 E HA 0.446 4.789 4.350 -0.011 0.000 0.271 105 E C -0.789 175.980 176.600 0.282 0.000 0.919 105 E CA -0.914 55.566 56.400 0.133 0.000 0.781 105 E CB 1.740 31.482 29.700 0.070 0.000 1.140 105 E HN 0.503 8.863 8.360 0.000 0.000 0.402 106 R N 0.000 120.659 120.500 0.265 0.000 2.786 106 R HA 0.000 4.333 4.340 -0.011 0.000 0.208 106 R CA 0.000 56.343 56.100 0.404 0.000 0.921 106 R CB 0.000 30.419 30.300 0.198 0.000 0.687 106 R HN 0.000 8.270 8.270 0.000 0.000 0.535