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 1fj7_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHMLEDPVE GSESTTPFNL FIGNLNPNKS VAELKVAISE LFAKNDLAVV DATA SEQUENCE DVRTGTNRKF GYVDFESAED LEKALELTGL KVFGNEIKLE KPKGRDGTRG DATA SEQUENCE C 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 3.972 3.960 0.021 0.000 0.244 1 G C 0.000 174.933 174.900 0.055 0.000 0.946 1 G CA 0.000 45.114 45.100 0.023 0.000 0.502 2 S N 1.120 116.882 115.700 0.104 0.000 2.486 2 S HA 0.177 4.693 4.470 0.076 0.000 0.144 2 S C -1.712 172.995 174.600 0.179 0.000 1.542 2 S CA -0.292 57.972 58.200 0.108 0.000 1.262 2 S CB 0.823 64.066 63.200 0.071 0.000 1.462 2 S HN -0.136 8.254 8.310 0.134 0.000 0.381 3 H N 3.480 122.550 119.070 0.001 0.000 2.486 3 H HA 0.248 4.803 4.556 -0.001 0.000 0.239 3 H C -0.275 175.053 175.328 -0.000 0.000 1.480 3 H CA -0.620 55.428 56.048 -0.000 0.000 1.324 3 H CB -0.391 29.372 29.762 0.001 0.000 1.486 3 H HN 0.255 8.662 8.280 0.211 0.000 0.544 4 M N 4.244 123.841 119.600 -0.006 0.000 2.113 4 M HA -0.260 4.229 4.480 0.014 0.000 0.255 4 M C -0.266 176.032 176.300 -0.005 0.000 1.073 4 M CA 1.674 56.970 55.300 -0.007 0.000 1.091 4 M CB 0.435 33.014 32.600 -0.035 0.000 1.309 4 M HN 0.433 8.700 8.290 -0.039 0.000 0.407 5 L N -3.461 117.736 121.223 -0.043 0.000 3.548 5 L HA -0.221 4.093 4.340 -0.043 0.000 0.443 5 L C -1.566 175.297 176.870 -0.012 0.000 1.286 5 L CA 0.053 54.881 54.840 -0.019 0.000 0.863 5 L CB -1.351 40.730 42.059 0.037 0.000 1.734 5 L HN -0.070 8.101 8.230 -0.105 -0.004 0.873 6 E N -1.554 118.631 120.200 -0.025 0.000 2.283 6 E HA 0.080 4.425 4.350 -0.008 0.000 0.271 6 E C -0.595 175.995 176.600 -0.017 0.000 1.031 6 E CA -0.933 55.457 56.400 -0.017 0.000 0.868 6 E CB 0.787 30.474 29.700 -0.021 0.000 1.094 6 E HN -0.445 7.890 8.360 -0.041 0.000 0.401 7 D N 1.478 121.872 120.400 -0.011 0.000 2.313 7 D HA 0.186 4.820 4.640 -0.010 0.000 0.247 7 D C -1.284 175.008 176.300 -0.013 0.000 1.094 7 D CA -2.174 51.820 54.000 -0.010 0.000 0.925 7 D CB 0.393 41.190 40.800 -0.005 0.000 1.188 7 D HN 0.140 8.505 8.370 -0.008 0.000 0.430 8 P HA 0.023 4.432 4.420 -0.018 0.000 0.249 8 P C -1.386 175.907 177.300 -0.012 0.000 1.737 8 P CA 0.189 63.280 63.100 -0.015 0.000 1.128 8 P CB -1.185 30.507 31.700 -0.013 0.000 1.942 9 V N 1.811 121.717 119.914 -0.013 0.000 2.950 9 V HA 0.152 4.265 4.120 -0.011 0.000 0.295 9 V C -1.372 174.714 176.094 -0.013 0.000 1.297 9 V CA -1.301 60.992 62.300 -0.012 0.000 0.962 9 V CB 2.687 34.505 31.823 -0.009 0.000 1.081 9 V HN -0.303 7.848 8.190 -0.015 0.030 0.432 10 E N 5.758 125.950 120.200 -0.014 0.000 2.259 10 E HA 0.259 4.598 4.350 -0.018 0.000 0.281 10 E C -0.341 176.251 176.600 -0.014 0.000 1.037 10 E CA -0.209 56.181 56.400 -0.016 0.000 0.854 10 E CB 0.425 30.115 29.700 -0.016 0.000 1.051 10 E HN 0.238 8.590 8.360 -0.013 0.000 0.409 11 G N 2.600 111.391 108.800 -0.015 0.000 4.465 11 G HA2 0.268 4.220 3.960 -0.013 0.000 0.330 11 G HA3 0.268 4.221 3.960 -0.012 0.000 0.330 11 G C -0.659 174.231 174.900 -0.017 0.000 1.475 11 G CA -0.228 44.864 45.100 -0.014 0.000 0.955 11 G HN 0.391 8.671 8.290 -0.017 0.000 0.516 12 S N 1.476 117.165 115.700 -0.019 0.000 3.270 12 S HA -0.474 3.982 4.470 -0.022 0.000 0.293 12 S C -0.410 174.175 174.600 -0.025 0.000 1.278 12 S CA 1.164 59.351 58.200 -0.022 0.000 1.038 12 S CB 0.090 63.277 63.200 -0.022 0.000 1.218 12 S HN 0.451 8.750 8.310 -0.018 0.000 0.659 13 E N -3.597 116.588 120.200 -0.025 0.000 2.604 13 E HA -0.404 3.929 4.350 -0.029 0.000 0.255 13 E C -1.006 175.576 176.600 -0.030 0.000 1.164 13 E CA 1.448 57.830 56.400 -0.030 0.000 0.737 13 E CB -0.502 29.177 29.700 -0.034 0.000 1.317 13 E HN 0.268 8.619 8.360 -0.022 -0.004 0.417 14 S N -3.802 111.884 115.700 -0.024 0.000 2.634 14 S HA 0.277 4.733 4.470 -0.023 0.000 0.296 14 S C -0.879 173.713 174.600 -0.012 0.000 1.104 14 S CA -1.618 56.570 58.200 -0.020 0.000 0.920 14 S CB 2.686 65.874 63.200 -0.022 0.000 1.111 14 S HN -0.678 7.568 8.310 -0.022 0.051 0.493 15 T N 0.101 114.652 114.554 -0.005 0.000 2.975 15 T HA 0.292 4.644 4.350 0.003 0.000 0.257 15 T C -0.622 174.090 174.700 0.019 0.000 1.003 15 T CA -0.392 61.711 62.100 0.004 0.000 0.932 15 T CB 1.117 69.987 68.868 0.003 0.000 1.087 15 T HN 0.402 8.639 8.240 -0.005 0.000 0.512 16 T N 0.684 115.251 114.554 0.021 0.000 2.816 16 T HA 0.465 4.848 4.350 0.054 0.000 0.299 16 T C -2.202 172.505 174.700 0.011 0.000 1.230 16 T CA -3.360 58.769 62.100 0.048 0.000 1.007 16 T CB 1.003 69.925 68.868 0.091 0.000 1.289 16 T HN -0.796 7.451 8.240 0.010 0.000 0.508 17 P HA 0.112 4.413 4.420 -0.199 0.000 0.217 17 P C -0.883 176.206 177.300 -0.353 0.000 1.154 17 P CA 1.269 64.228 63.100 -0.235 0.000 0.841 17 P CB 0.763 32.252 31.700 -0.353 0.000 0.790 18 F N -0.678 119.346 119.950 0.122 0.000 2.371 18 F HA 0.088 4.707 4.527 0.153 0.000 0.363 18 F C -1.818 174.074 175.800 0.154 0.000 1.122 18 F CA 0.031 58.139 58.000 0.180 0.000 1.129 18 F CB 0.331 39.501 39.000 0.283 0.000 1.173 18 F HN -0.690 7.798 8.300 0.313 0.000 0.489 19 N N 2.957 121.797 118.700 0.234 0.000 2.284 19 N HA 0.687 5.686 4.740 0.073 -0.216 0.289 19 N C -1.562 174.055 175.510 0.179 0.000 1.179 19 N CA -0.908 52.226 53.050 0.140 0.000 0.774 19 N CB 4.550 43.086 38.487 0.082 0.000 1.548 19 N HN -0.008 8.488 8.380 0.195 0.000 0.473 20 L N -4.862 116.464 121.223 0.171 0.000 2.963 20 L HA 0.422 4.903 4.340 0.234 0.000 0.273 20 L C -2.827 174.222 176.870 0.298 0.000 1.078 20 L CA -0.290 54.684 54.840 0.224 0.000 0.970 20 L CB 2.003 44.188 42.059 0.210 0.000 1.564 20 L HN 0.091 8.390 8.230 0.115 0.000 0.381 21 F N -1.245 118.723 119.950 0.031 0.000 2.492 21 F HA 0.421 4.646 4.527 -0.503 0.000 0.327 21 F C -2.862 172.749 175.800 -0.314 0.000 1.079 21 F CA -1.733 56.075 58.000 -0.321 0.000 0.967 21 F CB 3.591 42.401 39.000 -0.316 0.000 1.169 21 F HN 0.195 8.652 8.300 0.262 0.000 0.472 22 I N 2.084 121.958 120.570 -1.159 0.000 2.934 22 I HA 0.584 4.361 4.170 -0.759 -0.063 0.306 22 I C -1.423 174.069 176.117 -1.041 0.000 1.110 22 I CA -1.990 58.774 61.300 -0.893 0.000 1.019 22 I CB 4.911 42.707 38.000 -0.340 0.000 1.227 22 I HN 0.586 8.149 8.210 -0.914 0.098 0.434 23 G N 0.273 108.722 108.800 -0.586 0.000 3.135 23 G HA2 0.469 4.431 3.960 0.003 0.000 0.278 23 G HA3 0.469 4.303 3.960 -0.210 0.000 0.278 23 G C -1.620 173.240 174.900 -0.066 0.000 1.302 23 G CA -1.283 43.688 45.100 -0.215 0.000 0.880 23 G HN 0.475 8.350 8.290 -0.454 0.142 0.574 24 N N -1.933 116.777 118.700 0.018 0.000 2.643 24 N HA -0.384 4.375 4.740 0.032 0.000 0.267 24 N C -1.783 173.740 175.510 0.022 0.000 1.158 24 N CA 0.755 53.816 53.050 0.018 0.000 0.684 24 N CB -0.524 37.961 38.487 -0.002 0.000 0.879 24 N HN -0.117 8.309 8.380 0.077 0.000 0.553 25 L N -0.258 120.977 121.223 0.020 0.000 2.341 25 L HA 0.195 4.555 4.340 0.034 0.000 0.278 25 L C -1.330 175.530 176.870 -0.017 0.000 1.005 25 L CA -1.600 53.245 54.840 0.008 0.000 0.818 25 L CB 2.728 44.777 42.059 -0.016 0.000 1.259 25 L HN -0.826 7.418 8.230 0.024 0.000 0.418 26 N N 3.678 122.371 118.700 -0.011 0.000 2.394 26 N HA -0.116 4.610 4.740 -0.023 0.000 0.277 26 N C -0.461 174.974 175.510 -0.125 0.000 1.346 26 N CA -1.444 51.571 53.050 -0.058 0.000 0.910 26 N CB 0.448 38.893 38.487 -0.069 0.000 1.201 26 N HN 0.470 8.873 8.380 0.038 0.000 0.488 27 P HA 0.053 4.406 4.420 -0.111 0.000 0.237 27 P C -0.617 176.617 177.300 -0.110 0.000 1.178 27 P CA 0.893 63.935 63.100 -0.097 0.000 0.766 27 P CB 0.346 32.008 31.700 -0.064 0.000 0.876 28 N N -2.663 115.965 118.700 -0.119 0.000 2.463 28 N HA -0.057 4.631 4.740 -0.087 0.000 0.181 28 N C 0.043 175.446 175.510 -0.179 0.000 1.078 28 N CA 1.384 54.365 53.050 -0.114 0.000 0.902 28 N CB 0.331 38.771 38.487 -0.079 0.000 0.970 28 N HN 0.021 8.573 8.380 -0.113 -0.240 0.451 29 K N -0.799 119.423 120.400 -0.297 0.000 2.209 29 K HA 0.318 4.452 4.320 -0.310 0.000 0.252 29 K C -1.551 174.848 176.600 -0.336 0.000 1.062 29 K CA -1.897 54.131 56.287 -0.432 0.000 1.003 29 K CB 2.638 34.525 32.500 -1.022 0.000 1.495 29 K HN -0.690 7.229 8.250 -0.296 0.153 0.641 30 S N -0.935 114.555 115.700 -0.350 0.000 2.565 30 S HA 0.213 4.595 4.470 -0.147 0.000 0.290 30 S C 1.478 175.984 174.600 -0.157 0.000 1.150 30 S CA -1.305 56.785 58.200 -0.184 0.000 1.058 30 S CB 1.562 64.700 63.200 -0.103 0.000 1.032 30 S HN -0.020 8.009 8.310 -0.469 0.000 0.510 31 V N 4.145 124.002 119.914 -0.095 0.000 2.515 31 V HA -0.445 3.641 4.120 -0.056 0.000 0.250 31 V C 1.276 177.371 176.094 0.002 0.000 1.058 31 V CA 3.497 65.767 62.300 -0.050 0.000 1.064 31 V CB -0.164 31.629 31.823 -0.049 0.000 0.675 31 V HN 0.624 8.761 8.190 -0.089 0.000 0.461 32 A N -2.203 120.619 122.820 0.003 0.000 1.933 32 A HA -0.355 3.983 4.320 0.030 0.000 0.218 32 A C 1.705 179.335 177.584 0.076 0.000 1.175 32 A CA 3.459 55.515 52.037 0.032 0.000 0.628 32 A CB -1.314 17.699 19.000 0.022 0.000 0.814 32 A HN 0.295 8.415 8.150 -0.018 0.019 0.444 33 E N -2.197 118.070 120.200 0.111 0.000 2.106 33 E HA -0.245 4.239 4.350 0.223 0.000 0.192 33 E C 2.449 179.298 176.600 0.415 0.000 0.984 33 E CA 2.719 59.294 56.400 0.292 0.000 0.806 33 E CB -0.532 29.395 29.700 0.378 0.000 0.750 33 E HN 0.181 8.471 8.360 0.048 0.099 0.458 34 L N -0.686 120.727 121.223 0.316 0.000 2.131 34 L HA -0.370 4.273 4.340 0.505 0.000 0.210 34 L C 2.032 178.981 176.870 0.133 0.000 1.092 34 L CA 3.508 58.525 54.840 0.296 0.000 0.759 34 L CB -0.283 41.865 42.059 0.149 0.000 0.903 34 L HN -0.395 7.825 8.230 0.155 0.102 0.435 35 K N -0.780 119.669 120.400 0.081 0.000 2.001 35 K HA -0.351 3.956 4.320 -0.023 0.000 0.208 35 K C 2.372 178.972 176.600 -0.000 0.000 1.048 35 K CA 3.323 59.617 56.287 0.013 0.000 0.932 35 K CB -0.556 31.953 32.500 0.014 0.000 0.715 35 K HN -0.553 7.630 8.250 0.090 0.122 0.437 36 V N -0.124 119.811 119.914 0.035 0.000 2.392 36 V HA -0.544 3.580 4.120 0.007 0.000 0.249 36 V C 1.649 177.746 176.094 0.005 0.000 1.059 36 V CA 4.354 66.666 62.300 0.020 0.000 1.051 36 V CB -0.360 31.488 31.823 0.041 0.000 0.658 36 V HN -0.534 7.695 8.190 0.066 0.000 0.455 37 A N -0.861 121.963 122.820 0.007 0.000 1.933 37 A HA -0.278 4.004 4.320 -0.065 0.000 0.218 37 A C 1.842 179.440 177.584 0.024 0.000 1.175 37 A CA 3.321 55.340 52.037 -0.030 0.000 0.628 37 A CB -0.776 18.185 19.000 -0.065 0.000 0.814 37 A HN -0.098 7.987 8.150 0.054 0.098 0.444 38 I N -2.962 117.603 120.570 -0.008 0.000 2.716 38 I HA -0.352 3.873 4.170 0.092 0.000 0.259 38 I C 2.006 178.018 176.117 -0.176 0.000 1.172 38 I CA 2.863 64.105 61.300 -0.097 0.000 1.478 38 I CB -0.030 37.817 38.000 -0.255 0.000 1.104 38 I HN -0.673 7.413 8.210 -0.015 0.115 0.439 39 S N -0.009 115.634 115.700 -0.094 0.000 2.436 39 S HA -0.199 4.227 4.470 -0.074 0.000 0.228 39 S C 1.794 176.448 174.600 0.089 0.000 1.014 39 S CA 3.953 62.136 58.200 -0.028 0.000 0.950 39 S CB -0.064 63.119 63.200 -0.027 0.000 0.784 39 S HN 0.234 8.371 8.310 -0.065 0.134 0.504 40 E N 2.119 122.366 120.200 0.078 0.000 2.122 40 E HA -0.148 4.244 4.350 0.071 0.000 0.190 40 E C 1.964 178.640 176.600 0.128 0.000 0.977 40 E CA 2.368 58.816 56.400 0.080 0.000 0.820 40 E CB 0.228 29.946 29.700 0.030 0.000 0.770 40 E HN 0.116 8.380 8.360 0.047 0.124 0.462 41 L N -0.506 120.833 121.223 0.193 0.000 2.141 41 L HA -0.272 4.131 4.340 0.105 0.000 0.209 41 L C 2.073 179.100 176.870 0.262 0.000 1.094 41 L CA 3.065 58.035 54.840 0.215 0.000 0.763 41 L CB 0.036 42.263 42.059 0.280 0.000 0.908 41 L HN -0.245 8.095 8.230 0.183 0.000 0.437 42 F N -2.455 117.516 119.950 0.036 0.000 2.512 42 F HA -0.155 4.393 4.527 0.036 0.000 0.296 42 F C 1.102 176.922 175.800 0.034 0.000 1.110 42 F CA 2.343 60.373 58.000 0.050 0.000 1.446 42 F CB -0.991 38.073 39.000 0.107 0.000 1.092 42 F HN -0.515 8.182 8.300 0.690 0.017 0.554 43 A N -0.292 122.660 122.820 0.219 0.000 1.968 43 A HA -0.294 4.098 4.320 0.120 0.000 0.217 43 A C 1.316 178.938 177.584 0.064 0.000 1.169 43 A CA 2.905 55.013 52.037 0.119 0.000 0.638 43 A CB -0.771 18.286 19.000 0.094 0.000 0.812 43 A HN -0.260 7.887 8.150 0.243 0.149 0.446 44 K N -3.438 116.992 120.400 0.051 0.000 2.314 44 K HA -0.107 4.220 4.320 0.012 0.000 0.198 44 K C 1.439 178.030 176.600 -0.016 0.000 1.045 44 K CA 1.426 57.721 56.287 0.014 0.000 0.988 44 K CB 0.159 32.666 32.500 0.011 0.000 0.783 44 K HN -0.467 7.814 8.250 0.076 0.015 0.484 45 N N -1.819 116.860 118.700 -0.036 0.000 2.416 45 N HA -0.117 4.567 4.740 -0.094 0.000 0.177 45 N C -0.317 175.139 175.510 -0.089 0.000 1.036 45 N CA 1.468 54.456 53.050 -0.102 0.000 0.901 45 N CB 1.002 39.357 38.487 -0.220 0.000 0.976 45 N HN -0.612 7.632 8.380 -0.007 0.132 0.444 46 D N -3.823 116.551 120.400 -0.043 0.000 3.129 46 D HA -0.317 4.322 4.640 -0.002 0.000 0.212 46 D C -1.452 174.829 176.300 -0.031 0.000 1.080 46 D CA 1.071 55.054 54.000 -0.028 0.000 0.914 46 D CB -1.586 39.186 40.800 -0.047 0.000 1.083 46 D HN -0.391 7.937 8.370 -0.011 0.035 0.439 47 L N -1.476 119.744 121.223 -0.005 0.000 2.699 47 L HA 0.154 4.457 4.340 -0.061 0.000 0.146 47 L C -0.345 176.609 176.870 0.139 0.000 1.639 47 L CA 0.147 55.008 54.840 0.036 0.000 2.637 47 L CB 0.759 42.881 42.059 0.104 0.000 2.909 47 L HN -0.005 8.133 8.230 0.014 0.101 0.694 48 A N -1.384 121.605 122.820 0.282 0.000 2.942 48 A HA 0.075 4.507 4.320 0.186 0.000 0.229 48 A C -1.711 176.069 177.584 0.327 0.000 1.326 48 A CA -0.181 52.002 52.037 0.243 0.000 1.355 48 A CB -0.325 18.775 19.000 0.166 0.000 1.231 48 A HN -0.084 8.338 8.150 0.454 0.000 0.851 49 V N -2.074 118.033 119.914 0.321 0.000 2.458 49 V HA -0.150 4.171 4.120 0.144 -0.115 0.287 49 V C -0.354 175.776 176.094 0.060 0.000 1.009 49 V CA 0.962 63.346 62.300 0.140 0.000 1.091 49 V CB -0.869 30.933 31.823 -0.035 0.000 0.960 49 V HN -0.369 8.024 8.190 0.339 0.000 0.476 50 V N 4.652 124.584 119.914 0.031 0.000 2.949 50 V HA 0.010 4.160 4.120 0.050 0.000 0.245 50 V C -0.133 175.952 176.094 -0.015 0.000 1.086 50 V CA 1.179 63.499 62.300 0.032 0.000 1.097 50 V CB 0.386 32.252 31.823 0.072 0.000 0.762 50 V HN 0.590 8.682 8.190 0.002 0.100 0.470 51 D N -1.187 119.171 120.400 -0.071 0.000 2.661 51 D HA 0.200 4.818 4.640 -0.036 0.000 0.228 51 D C -2.176 174.065 176.300 -0.099 0.000 1.183 51 D CA -0.740 53.224 54.000 -0.061 0.000 0.844 51 D CB 3.216 43.993 40.800 -0.038 0.000 1.555 51 D HN -0.495 7.798 8.370 -0.128 0.000 0.453 52 V N 0.405 120.288 119.914 -0.053 0.000 2.707 52 V HA 0.358 4.688 4.120 -0.048 -0.239 0.271 52 V C -1.732 174.379 176.094 0.028 0.000 1.013 52 V CA -1.176 61.100 62.300 -0.040 0.000 0.908 52 V CB 1.134 32.909 31.823 -0.082 0.000 1.051 52 V HN 0.202 8.375 8.190 -0.028 0.000 0.476 53 R N 5.908 126.466 120.500 0.096 0.000 2.643 53 R HA 0.285 4.664 4.340 0.065 0.000 0.272 53 R C -0.695 175.727 176.300 0.202 0.000 0.995 53 R CA -2.123 54.046 56.100 0.116 0.000 1.032 53 R CB 3.031 33.382 30.300 0.085 0.000 1.126 53 R HN 0.297 8.549 8.270 0.138 0.100 0.505 54 T N -2.272 112.370 114.554 0.147 0.000 2.922 54 T HA 0.043 4.488 4.350 0.158 0.000 0.285 54 T C -0.755 174.084 174.700 0.232 0.000 1.005 54 T CA -0.688 61.501 62.100 0.149 0.000 1.061 54 T CB 1.371 70.268 68.868 0.047 0.000 1.007 54 T HN 0.089 8.383 8.240 0.090 0.000 0.502 55 G N 0.022 108.947 108.800 0.207 0.000 2.609 55 G HA2 0.323 4.507 3.960 0.372 0.000 0.308 55 G HA3 0.323 4.868 3.960 0.862 -0.067 0.308 55 G C -1.970 172.607 174.900 -0.537 0.000 1.369 55 G CA -0.810 44.441 45.100 0.252 0.000 0.958 55 G HN 0.127 8.423 8.290 0.092 0.050 0.499 56 T N 2.918 117.312 114.554 -0.267 0.000 0.541 56 T HA -0.612 3.672 4.350 -0.109 0.000 0.774 56 T C 0.335 174.884 174.700 -0.250 0.000 0.992 56 T CA 1.509 63.422 62.100 -0.311 0.000 4.077 56 T CB 0.617 69.077 68.868 -0.680 0.000 2.303 56 T HN 0.074 8.331 8.240 0.027 0.000 0.398 57 N N 1.274 119.874 118.700 -0.167 0.000 2.111 57 N HA -0.357 4.328 4.740 -0.091 0.000 0.197 57 N C -0.713 174.707 175.510 -0.149 0.000 1.011 57 N CA 2.621 55.597 53.050 -0.123 0.000 0.880 57 N CB 0.052 38.482 38.487 -0.094 0.000 1.031 57 N HN 0.425 8.725 8.380 -0.134 0.000 0.444 58 R N -10.036 110.337 120.500 -0.212 0.000 2.385 58 R HA 0.061 4.292 4.340 -0.183 0.000 0.148 58 R C -1.959 174.212 176.300 -0.214 0.000 1.086 58 R CA -0.409 55.577 56.100 -0.192 0.000 0.827 58 R CB -1.642 28.577 30.300 -0.135 0.000 1.260 58 R HN -0.380 7.721 8.270 -0.264 0.011 0.617 59 K N 0.452 120.621 120.400 -0.385 0.000 2.387 59 K HA 0.194 4.454 4.320 -0.100 0.000 0.197 59 K C -1.815 174.724 176.600 -0.102 0.000 1.127 59 K CA 0.546 56.683 56.287 -0.250 0.000 0.950 59 K CB 3.250 35.593 32.500 -0.261 0.000 1.017 59 K HN -0.544 7.335 8.250 -0.619 0.000 0.519 60 F N -6.561 113.457 119.950 0.114 0.000 2.665 60 F HA 0.481 4.996 4.527 -0.019 0.000 0.308 60 F C -2.139 173.774 175.800 0.188 0.000 1.112 60 F CA -1.723 56.344 58.000 0.111 0.000 0.972 60 F CB 2.194 41.369 39.000 0.291 0.000 1.295 60 F HN -0.535 7.155 8.300 -1.016 0.000 0.440 61 G N -2.301 106.685 108.800 0.309 0.000 2.605 61 G HA2 0.537 4.845 3.960 0.580 0.000 0.296 61 G HA3 0.537 4.643 3.960 0.203 -0.024 0.296 61 G C -2.810 172.186 174.900 0.159 0.000 1.304 61 G CA -1.555 43.744 45.100 0.331 0.000 0.941 61 G HN -0.269 8.004 8.290 0.100 0.077 0.475 62 Y N -2.511 117.942 120.300 0.255 0.000 2.567 62 Y HA 0.266 4.963 4.550 0.246 0.000 0.333 62 Y C -0.456 175.445 175.900 0.003 0.000 1.106 62 Y CA -0.949 57.266 58.100 0.192 0.000 1.157 62 Y CB 3.976 42.553 38.460 0.196 0.000 1.277 62 Y HN 0.605 9.194 8.280 0.713 0.118 0.490 63 V N -1.726 118.218 119.914 0.050 0.000 2.969 63 V HA 0.357 4.497 4.120 -0.148 -0.109 0.304 63 V C -1.654 174.235 176.094 -0.342 0.000 1.192 63 V CA -1.358 60.819 62.300 -0.204 0.000 0.962 63 V CB 4.230 35.831 31.823 -0.369 0.000 1.045 63 V HN 0.073 8.323 8.190 0.100 0.000 0.428 64 D N 2.809 123.000 120.400 -0.349 0.000 2.252 64 D HA 0.746 5.395 4.640 -0.190 -0.123 0.245 64 D C -0.755 175.315 176.300 -0.383 0.000 1.009 64 D CA -1.642 52.199 54.000 -0.265 0.000 0.870 64 D CB 2.820 43.582 40.800 -0.063 0.000 1.251 64 D HN 0.427 8.491 8.370 -0.279 0.139 0.460 65 F N -0.099 119.967 119.950 0.193 0.000 2.525 65 F HA 0.300 5.016 4.527 0.135 -0.109 0.346 65 F C 0.820 176.747 175.800 0.211 0.000 1.072 65 F CA -1.791 56.315 58.000 0.176 0.000 1.033 65 F CB 3.453 42.541 39.000 0.146 0.000 1.324 65 F HN 1.110 9.411 8.300 0.234 0.140 0.491 66 E N -0.807 119.632 120.200 0.399 0.000 2.548 66 E HA 0.151 4.678 4.350 0.295 0.000 0.206 66 E C -1.397 175.361 176.600 0.263 0.000 1.005 66 E CA -0.203 56.369 56.400 0.287 0.000 0.951 66 E CB 0.869 30.683 29.700 0.190 0.000 1.035 66 E HN 0.025 8.755 8.360 0.403 -0.129 0.470 67 S N -4.630 111.159 115.700 0.148 0.000 2.683 67 S HA 0.032 4.711 4.470 0.348 0.000 0.264 67 S C -1.253 172.495 174.600 -1.421 0.000 1.066 67 S CA -0.619 57.481 58.200 -0.166 0.000 0.846 67 S CB 1.350 64.503 63.200 -0.079 0.000 1.114 67 S HN -0.667 7.661 8.310 0.131 0.060 0.476 68 A N -0.796 121.413 122.820 -1.019 0.000 2.067 68 A HA -0.005 3.351 4.320 -1.606 0.000 0.217 68 A C 1.891 179.149 177.584 -0.544 0.000 1.156 68 A CA 2.117 53.592 52.037 -0.936 0.000 0.683 68 A CB -0.405 18.488 19.000 -0.179 0.000 0.808 68 A HN 0.554 8.506 8.150 -0.330 0.000 0.455 69 E N -2.363 117.601 120.200 -0.393 0.000 2.230 69 E HA -0.177 4.032 4.350 -0.236 0.000 0.192 69 E C 1.924 178.321 176.600 -0.339 0.000 0.987 69 E CA 2.998 59.233 56.400 -0.275 0.000 0.841 69 E CB -0.225 29.372 29.700 -0.172 0.000 0.783 69 E HN 0.408 8.518 8.360 -0.353 0.038 0.481 70 D N -0.538 119.616 120.400 -0.409 0.000 2.249 70 D HA -0.045 4.362 4.640 -0.387 0.000 0.205 70 D C 1.886 177.607 176.300 -0.965 0.000 0.962 70 D CA 2.605 56.315 54.000 -0.483 0.000 0.860 70 D CB 0.163 40.855 40.800 -0.179 0.000 0.955 70 D HN -0.491 7.481 8.370 -0.436 0.137 0.505 71 L N -0.134 120.613 121.223 -0.794 0.000 2.209 71 L HA -0.058 3.765 4.340 -0.863 0.000 0.207 71 L C 1.367 177.989 176.870 -0.413 0.000 1.094 71 L CA 2.900 57.365 54.840 -0.625 0.000 0.790 71 L CB -0.277 41.541 42.059 -0.402 0.000 0.932 71 L HN -0.487 7.165 8.230 -0.759 0.123 0.447 72 E N -0.904 119.079 120.200 -0.361 0.000 2.107 72 E HA -0.307 3.947 4.350 -0.161 0.000 0.191 72 E C 2.280 178.735 176.600 -0.241 0.000 0.982 72 E CA 3.366 59.629 56.400 -0.228 0.000 0.809 72 E CB -0.127 29.458 29.700 -0.192 0.000 0.756 72 E HN -0.191 7.818 8.360 -0.419 0.100 0.459 73 K N -2.329 117.879 120.400 -0.320 0.000 2.228 73 K HA -0.072 4.106 4.320 -0.238 0.000 0.202 73 K C 1.772 178.163 176.600 -0.349 0.000 1.051 73 K CA 2.051 58.153 56.287 -0.309 0.000 0.960 73 K CB -0.115 32.186 32.500 -0.332 0.000 0.743 73 K HN -0.525 7.498 8.250 -0.378 0.000 0.458 74 A N -0.515 122.031 122.820 -0.456 0.000 2.015 74 A HA -0.185 4.047 4.320 -0.146 0.000 0.219 74 A C 1.097 178.641 177.584 -0.066 0.000 1.163 74 A CA 2.533 54.403 52.037 -0.277 0.000 0.646 74 A CB -0.817 17.738 19.000 -0.742 0.000 0.806 74 A HN -0.482 7.190 8.150 -0.591 0.123 0.448 75 L N -2.531 118.627 121.223 -0.108 0.000 2.044 75 L HA -0.177 4.168 4.340 0.009 0.000 0.205 75 L C 1.109 177.948 176.870 -0.052 0.000 1.075 75 L CA 2.227 57.043 54.840 -0.040 0.000 0.747 75 L CB -0.218 41.811 42.059 -0.051 0.000 0.903 75 L HN -0.570 7.412 8.230 -0.185 0.137 0.435 76 E N -3.970 116.174 120.200 -0.093 0.000 2.511 76 E HA -0.178 4.134 4.350 -0.063 0.000 0.196 76 E C 2.205 178.746 176.600 -0.097 0.000 1.066 76 E CA 1.252 57.599 56.400 -0.088 0.000 0.871 76 E CB -0.059 29.576 29.700 -0.109 0.000 0.863 76 E HN -0.649 7.635 8.360 -0.127 0.000 0.520 77 L N -1.406 119.753 121.223 -0.107 0.000 2.675 77 L HA 0.055 4.295 4.340 -0.166 0.000 0.239 77 L C 0.328 177.196 176.870 -0.003 0.000 1.151 77 L CA -0.428 54.348 54.840 -0.107 0.000 0.905 77 L CB -1.468 40.509 42.059 -0.136 0.000 1.057 77 L HN -0.411 7.620 8.230 -0.104 0.137 0.435 78 T N -0.927 113.624 114.554 -0.004 0.000 3.077 78 T HA -0.213 4.156 4.350 0.032 0.000 0.269 78 T C 1.160 175.865 174.700 0.007 0.000 1.146 78 T CA 2.935 65.042 62.100 0.012 0.000 1.091 78 T CB -0.316 68.551 68.868 -0.001 0.000 0.892 78 T HN -0.686 7.426 8.240 -0.024 0.114 0.533 79 G N 0.625 109.420 108.800 -0.009 0.000 3.424 79 G HA2 0.106 4.063 3.960 -0.004 0.000 0.263 79 G HA3 0.106 4.052 3.960 -0.023 0.000 0.263 79 G C -0.781 174.122 174.900 0.006 0.000 1.310 79 G CA -0.549 44.546 45.100 -0.009 0.000 1.089 79 G HN -0.645 7.545 8.290 -0.026 0.085 0.534 80 L N -0.848 120.395 121.223 0.034 0.000 2.642 80 L HA 0.070 4.446 4.340 0.059 0.000 0.229 80 L C -0.789 176.111 176.870 0.050 0.000 1.179 80 L CA 0.224 55.102 54.840 0.065 0.000 0.834 80 L CB 1.378 43.514 42.059 0.128 0.000 1.515 80 L HN -0.871 7.264 8.230 0.039 0.118 0.512 81 K N -3.089 117.346 120.400 0.059 0.000 3.564 81 K HA 0.003 4.470 4.320 0.051 -0.116 0.154 81 K C -1.412 175.223 176.600 0.058 0.000 1.056 81 K CA -0.535 55.781 56.287 0.049 0.000 0.786 81 K CB 0.300 32.818 32.500 0.030 0.000 0.802 81 K HN 0.044 8.340 8.250 0.077 0.000 0.451 82 V N 1.817 121.779 119.914 0.080 0.000 2.678 82 V HA -0.313 3.833 4.120 0.042 0.000 0.304 82 V C 0.546 176.756 176.094 0.195 0.000 1.086 82 V CA 2.607 64.972 62.300 0.107 0.000 1.246 82 V CB 0.002 31.913 31.823 0.146 0.000 0.861 82 V HN -0.431 7.809 8.190 0.084 0.000 0.491 83 F N 5.000 124.960 119.950 0.015 0.000 3.099 83 F HA -0.446 4.087 4.527 0.010 0.000 0.276 83 F C 0.685 176.490 175.800 0.009 0.000 0.914 83 F CA 0.974 58.980 58.000 0.010 0.000 0.948 83 F CB -1.307 37.696 39.000 0.005 0.000 0.983 83 F HN 0.492 8.660 8.300 -0.219 0.000 0.638 84 G N -3.286 105.583 108.800 0.116 0.000 2.130 84 G HA2 -0.449 3.533 3.960 0.049 0.000 0.216 84 G HA3 -0.449 3.563 3.960 0.088 0.000 0.216 84 G C -1.576 173.372 174.900 0.080 0.000 0.999 84 G CA -0.199 44.950 45.100 0.082 0.000 0.686 84 G HN 0.449 8.642 8.290 0.065 0.136 0.515 85 N N 0.682 119.438 118.700 0.092 0.000 2.576 85 N HA 0.201 4.973 4.740 0.054 0.000 0.269 85 N C -1.513 174.032 175.510 0.059 0.000 1.058 85 N CA -1.293 51.799 53.050 0.070 0.000 0.860 85 N CB 1.291 39.826 38.487 0.079 0.000 1.249 85 N HN 0.204 8.435 8.380 0.112 0.216 0.525 86 E N 1.884 122.110 120.200 0.043 0.000 2.351 86 E HA -0.186 4.309 4.350 0.048 -0.116 0.241 86 E C -0.430 176.190 176.600 0.033 0.000 1.243 86 E CA 0.090 56.514 56.400 0.039 0.000 0.963 86 E CB -1.492 28.223 29.700 0.026 0.000 1.042 86 E HN 0.164 8.546 8.360 0.037 0.000 0.468 87 I N 0.137 120.734 120.570 0.044 0.000 2.948 87 I HA -0.293 4.202 4.170 0.003 -0.323 0.303 87 I C -0.812 175.300 176.117 -0.009 0.000 1.224 87 I CA 0.886 62.196 61.300 0.017 0.000 1.442 87 I CB 0.213 38.234 38.000 0.034 0.000 1.328 87 I HN -0.166 8.082 8.210 0.064 0.000 0.578 88 K N 2.726 123.085 120.400 -0.068 0.000 2.185 88 K HA 0.305 4.597 4.320 -0.047 0.000 0.240 88 K C -0.742 175.750 176.600 -0.180 0.000 0.983 88 K CA -1.883 54.346 56.287 -0.096 0.000 0.873 88 K CB 2.513 34.949 32.500 -0.107 0.000 1.118 88 K HN 0.231 8.299 8.250 -0.091 0.128 0.441 89 L N -0.571 120.563 121.223 -0.148 0.000 2.267 89 L HA 0.725 5.025 4.340 -0.263 -0.118 0.264 89 L C -0.178 176.566 176.870 -0.210 0.000 1.021 89 L CA -1.277 53.458 54.840 -0.175 0.000 0.861 89 L CB 2.900 44.951 42.059 -0.014 0.000 1.443 89 L HN 0.137 8.312 8.230 -0.092 0.000 0.475 90 E N -2.984 117.137 120.200 -0.131 0.000 2.389 90 E HA 0.140 4.493 4.350 0.004 0.000 0.281 90 E C -2.354 174.317 176.600 0.120 0.000 1.072 90 E CA -0.668 55.729 56.400 -0.005 0.000 0.845 90 E CB 4.065 33.762 29.700 -0.006 0.000 1.239 90 E HN 0.256 8.569 8.360 -0.078 0.000 0.434 91 K N 2.883 123.359 120.400 0.127 0.000 2.300 91 K HA 0.324 4.733 4.320 0.149 0.000 0.264 91 K C -1.504 175.180 176.600 0.140 0.000 1.083 91 K CA -2.242 54.124 56.287 0.133 0.000 0.958 91 K CB -0.119 32.438 32.500 0.094 0.000 1.318 91 K HN 0.208 8.519 8.250 0.102 0.000 0.448 92 P HA 0.104 4.587 4.420 0.104 0.000 0.293 92 P C -1.170 176.174 177.300 0.073 0.000 1.298 92 P CA -0.756 62.424 63.100 0.133 0.000 0.757 92 P CB 0.851 32.669 31.700 0.197 0.000 1.262 93 K N -0.973 119.448 120.400 0.034 0.000 2.219 93 K HA -0.135 4.197 4.320 0.019 0.000 0.258 93 K C 1.078 177.689 176.600 0.018 0.000 1.008 93 K CA 0.844 57.141 56.287 0.016 0.000 0.928 93 K CB -0.278 32.217 32.500 -0.008 0.000 0.983 93 K HN -0.049 8.211 8.250 0.017 0.000 0.484 94 G N 1.633 110.440 108.800 0.012 0.000 2.142 94 G HA2 -0.320 3.640 3.960 -0.001 0.000 0.225 94 G HA3 -0.320 3.641 3.960 0.002 0.000 0.225 94 G C 0.163 175.073 174.900 0.016 0.000 1.015 94 G CA -0.049 45.055 45.100 0.007 0.000 0.716 94 G HN 0.438 8.734 8.290 0.010 0.000 0.508 95 R N -0.627 119.889 120.500 0.028 0.000 2.134 95 R HA -0.318 4.056 4.340 0.057 0.000 0.248 95 R C 0.082 176.394 176.300 0.019 0.000 1.143 95 R CA 2.091 58.214 56.100 0.038 0.000 0.957 95 R CB -0.155 30.169 30.300 0.040 0.000 0.867 95 R HN 0.379 8.665 8.270 0.027 0.000 0.441 96 D N -5.391 115.012 120.400 0.005 0.000 2.425 96 D HA -0.055 4.577 4.640 -0.012 0.000 0.274 96 D C -0.166 176.116 176.300 -0.030 0.000 1.242 96 D CA -0.491 53.502 54.000 -0.011 0.000 1.060 96 D CB 0.573 41.369 40.800 -0.007 0.000 1.112 96 D HN -0.625 7.747 8.370 0.008 0.003 0.561 97 G N -3.219 105.556 108.800 -0.041 0.000 2.977 97 G HA2 -0.098 3.839 3.960 -0.039 0.000 0.211 97 G HA3 -0.098 3.826 3.960 -0.061 0.000 0.211 97 G C 0.448 175.309 174.900 -0.065 0.000 0.994 97 G CA 0.251 45.320 45.100 -0.052 0.000 0.795 97 G HN 0.258 8.527 8.290 -0.035 0.000 0.518 98 T N -2.146 112.364 114.554 -0.073 0.000 3.014 98 T HA 0.047 4.347 4.350 -0.083 0.000 0.263 98 T C 0.888 175.565 174.700 -0.039 0.000 1.078 98 T CA 1.187 63.244 62.100 -0.072 0.000 1.135 98 T CB 0.079 68.897 68.868 -0.083 0.000 0.895 98 T HN -0.028 8.170 8.240 -0.069 0.000 0.480 99 R N -0.093 120.390 120.500 -0.029 0.000 3.901 99 R HA 0.211 4.541 4.340 -0.016 0.000 0.145 99 R C -0.149 176.142 176.300 -0.015 0.000 1.166 99 R CA 0.012 56.101 56.100 -0.017 0.000 1.031 99 R CB 1.425 31.719 30.300 -0.011 0.000 1.380 99 R HN -0.239 8.013 8.270 -0.031 0.000 0.464 100 G N -0.880 107.913 108.800 -0.012 0.000 2.362 100 G HA2 -0.108 3.845 3.960 -0.011 0.000 0.656 100 G HA3 -0.108 3.845 3.960 -0.011 0.000 0.656 100 G C -1.143 173.753 174.900 -0.006 0.000 1.376 100 G CA -0.778 44.316 45.100 -0.010 0.000 0.971 100 G HN -0.093 8.190 8.290 -0.011 0.000 0.636 101 C N 0.000 119.297 119.300 -0.005 0.000 2.653 101 C HA 0.000 4.459 4.460 -0.002 0.000 0.325 101 C CA 0.000 59.017 59.018 -0.003 0.000 1.963 101 C CB 0.000 27.739 27.740 -0.002 0.000 2.134 101 C HN 0.000 8.226 8.230 -0.006 0.000 0.568