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 1jr5_1_B DATA FIRST_RESID 1 DATA SEQUENCE MNKNIDTVRE IITVASILIK FSREDIVENR ANFIAFLNEI GVTHEGRKLN DATA SEQUENCE QNSFRKIVSE LTQEDKKTLI DEFNEGFEGV YRYLEMYTNK 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 M HA 0.000 4.510 4.480 0.050 0.000 0.227 1 M C 0.000 176.332 176.300 0.054 0.000 1.140 1 M CA 0.000 55.324 55.300 0.040 0.000 0.988 1 M CB 0.000 32.621 32.600 0.036 0.000 1.302 2 N N -0.498 118.225 118.700 0.038 0.000 2.453 2 N HA 0.126 4.792 4.740 -0.122 0.000 0.270 2 N C -0.847 174.776 175.510 0.190 0.000 1.195 2 N CA -0.845 52.212 53.050 0.010 0.000 0.902 2 N CB -0.430 38.023 38.487 -0.058 0.000 1.186 2 N HN -0.126 8.272 8.380 0.030 0.000 0.510 3 K N 0.106 120.665 120.400 0.265 0.000 2.378 3 K HA 0.240 4.655 4.320 0.158 0.000 0.244 3 K C -0.374 176.263 176.600 0.062 0.000 1.039 3 K CA -1.235 55.149 56.287 0.161 0.000 0.863 3 K CB 2.976 35.505 32.500 0.049 0.000 1.326 3 K HN -0.334 8.259 8.250 0.228 -0.206 0.460 4 N N 0.029 118.689 118.700 -0.066 0.000 2.142 4 N HA -0.248 4.298 4.740 -0.323 0.000 0.186 4 N C 1.890 177.324 175.510 -0.127 0.000 1.023 4 N CA 2.738 55.685 53.050 -0.172 0.000 0.852 4 N CB -0.138 38.266 38.487 -0.138 0.000 0.998 4 N HN 0.527 8.887 8.380 -0.033 0.000 0.424 5 I N 0.190 120.701 120.570 -0.098 0.000 2.236 5 I HA -0.427 3.693 4.170 -0.169 -0.052 0.249 5 I C 1.239 177.293 176.117 -0.105 0.000 1.102 5 I CA 3.324 64.547 61.300 -0.129 0.000 1.365 5 I CB -0.058 37.865 38.000 -0.130 0.000 1.051 5 I HN -0.338 7.809 8.210 -0.079 0.016 0.420 6 D N -1.571 118.809 120.400 -0.034 0.000 2.085 6 D HA -0.213 4.433 4.640 0.009 0.000 0.199 6 D C 2.228 178.552 176.300 0.040 0.000 0.981 6 D CA 3.625 57.638 54.000 0.022 0.000 0.834 6 D CB -0.379 40.473 40.800 0.088 0.000 0.992 6 D HN -0.572 7.771 8.370 -0.015 0.018 0.457 7 T N 1.820 116.382 114.554 0.013 0.000 3.007 7 T HA -0.219 4.369 4.350 0.091 -0.183 0.270 7 T C 2.073 176.811 174.700 0.063 0.000 1.107 7 T CA 3.700 65.815 62.100 0.025 0.000 1.118 7 T CB -0.513 68.286 68.868 -0.114 0.000 0.889 7 T HN -0.731 7.489 8.240 -0.033 0.000 0.506 8 V N 2.958 122.879 119.914 0.012 0.000 2.283 8 V HA -0.387 3.809 4.120 0.127 0.000 0.239 8 V C 0.853 177.003 176.094 0.093 0.000 1.035 8 V CA 4.361 66.694 62.300 0.055 0.000 1.018 8 V CB -0.096 31.707 31.823 -0.034 0.000 0.658 8 V HN 0.500 8.515 8.190 -0.041 0.150 0.459 9 R N -1.107 119.367 120.500 -0.044 0.000 2.133 9 R HA -0.392 3.843 4.340 -0.175 0.000 0.247 9 R C 2.018 178.447 176.300 0.215 0.000 1.151 9 R CA 3.160 59.217 56.100 -0.071 0.000 0.971 9 R CB -1.446 28.693 30.300 -0.269 0.000 0.866 9 R HN 0.386 8.468 8.270 -0.112 0.121 0.447 10 E N -0.310 119.995 120.200 0.176 0.000 2.033 10 E HA -0.236 4.242 4.350 0.214 0.000 0.189 10 E C 1.987 178.735 176.600 0.246 0.000 0.979 10 E CA 2.402 58.920 56.400 0.197 0.000 0.802 10 E CB -0.307 29.478 29.700 0.142 0.000 0.763 10 E HN -0.195 8.215 8.360 0.118 0.021 0.449 11 I N 0.531 121.273 120.570 0.287 0.000 2.113 11 I HA -0.556 3.864 4.170 0.416 0.000 0.242 11 I C 2.152 178.565 176.117 0.494 0.000 1.064 11 I CA 4.064 65.630 61.300 0.444 0.000 1.320 11 I CB 0.066 38.400 38.000 0.556 0.000 1.028 11 I HN -0.508 7.726 8.210 0.241 0.121 0.406 12 I N -3.364 117.473 120.570 0.446 0.000 2.090 12 I HA -0.543 3.929 4.170 0.503 0.000 0.236 12 I C 1.825 178.147 176.117 0.342 0.000 1.064 12 I CA 3.843 65.405 61.300 0.437 0.000 1.324 12 I CB -0.903 37.367 38.000 0.450 0.000 1.044 12 I HN 0.367 8.700 8.210 0.387 0.108 0.399 13 T N 3.188 117.943 114.554 0.336 0.000 2.597 13 T HA -0.440 4.036 4.350 0.210 0.000 0.267 13 T C 2.181 176.993 174.700 0.186 0.000 1.053 13 T CA 4.721 66.966 62.100 0.241 0.000 1.165 13 T CB 0.054 69.064 68.868 0.235 0.000 0.863 13 T HN -0.562 7.910 8.240 0.387 0.000 0.427 14 V N -0.772 119.283 119.914 0.234 0.000 2.219 14 V HA -0.531 3.753 4.120 0.274 0.000 0.248 14 V C 1.261 177.545 176.094 0.316 0.000 1.053 14 V CA 4.404 66.902 62.300 0.329 0.000 1.009 14 V CB -0.874 31.128 31.823 0.298 0.000 0.636 14 V HN -0.038 8.298 8.190 0.243 0.000 0.445 15 A N -1.459 121.468 122.820 0.177 0.000 2.032 15 A HA -0.411 3.327 4.320 -0.969 0.000 0.221 15 A C 1.879 179.361 177.584 -0.170 0.000 1.165 15 A CA 2.872 54.693 52.037 -0.359 0.000 0.645 15 A CB -0.753 17.931 19.000 -0.526 0.000 0.807 15 A HN -0.122 8.194 8.150 0.276 0.000 0.453 16 S N -2.021 113.678 115.700 -0.001 0.000 2.395 16 S HA -0.214 4.237 4.470 -0.032 0.000 0.225 16 S C 1.963 176.485 174.600 -0.131 0.000 1.027 16 S CA 3.237 61.418 58.200 -0.032 0.000 0.965 16 S CB 0.011 63.224 63.200 0.021 0.000 0.812 16 S HN -0.029 8.187 8.310 0.087 0.146 0.482 17 I N 2.595 123.093 120.570 -0.121 0.000 2.208 17 I HA -0.543 3.374 4.170 -0.421 0.000 0.245 17 I C 1.717 177.629 176.117 -0.342 0.000 1.097 17 I CA 3.345 64.478 61.300 -0.278 0.000 1.363 17 I CB -0.459 37.496 38.000 -0.075 0.000 1.051 17 I HN -0.161 7.920 8.210 -0.019 0.117 0.413 18 L N -0.794 120.302 121.223 -0.212 0.000 1.970 18 L HA -0.467 3.859 4.340 -0.023 0.000 0.212 18 L C 2.350 179.131 176.870 -0.149 0.000 1.071 18 L CA 3.585 58.289 54.840 -0.225 0.000 0.751 18 L CB -0.174 41.506 42.059 -0.633 0.000 0.889 18 L HN -0.263 7.747 8.230 -0.223 0.086 0.432 19 I N -2.144 118.328 120.570 -0.164 0.000 2.335 19 I HA -0.516 3.699 4.170 -0.064 -0.084 0.251 19 I C 2.267 178.326 176.117 -0.097 0.000 1.129 19 I CA 3.902 65.149 61.300 -0.088 0.000 1.402 19 I CB -0.069 37.911 38.000 -0.032 0.000 1.069 19 I HN -0.200 7.833 8.210 -0.192 0.063 0.424 20 K N 1.062 121.341 120.400 -0.201 0.000 2.155 20 K HA -0.236 3.992 4.320 -0.153 0.000 0.203 20 K C 1.028 177.520 176.600 -0.179 0.000 1.052 20 K CA 2.483 58.617 56.287 -0.256 0.000 0.948 20 K CB -0.013 32.227 32.500 -0.433 0.000 0.728 20 K HN 0.110 7.971 8.250 -0.254 0.237 0.448 21 F N -1.860 118.069 119.950 -0.034 0.000 2.701 21 F HA 0.076 4.592 4.527 -0.019 0.000 0.295 21 F C -1.373 174.405 175.800 -0.038 0.000 1.165 21 F CA -1.870 56.112 58.000 -0.030 0.000 1.399 21 F CB -0.862 38.121 39.000 -0.027 0.000 0.996 21 F HN -0.426 7.630 8.300 -0.176 0.138 0.513 22 S N -2.423 113.336 115.700 0.099 0.000 3.641 22 S HA -0.410 4.219 4.470 0.024 -0.145 0.346 22 S C 0.021 174.634 174.600 0.021 0.000 1.074 22 S CA 0.863 59.092 58.200 0.047 0.000 1.026 22 S CB -0.533 62.697 63.200 0.050 0.000 0.908 22 S HN -0.545 7.684 8.310 0.051 0.112 0.479 23 R N -2.460 118.040 120.500 0.001 0.000 2.609 23 R HA 0.207 4.521 4.340 -0.043 0.000 0.326 23 R C 0.519 176.748 176.300 -0.118 0.000 1.090 23 R CA -2.015 54.052 56.100 -0.055 0.000 1.072 23 R CB -0.895 29.367 30.300 -0.064 0.000 1.330 23 R HN 0.201 8.370 8.270 0.005 0.104 0.572 24 E N -0.318 119.828 120.200 -0.090 0.000 2.273 24 E HA -0.369 3.904 4.350 -0.128 0.000 0.198 24 E C 0.668 177.149 176.600 -0.198 0.000 1.002 24 E CA 3.762 60.086 56.400 -0.127 0.000 0.828 24 E CB -0.780 28.880 29.700 -0.066 0.000 0.747 24 E HN 0.277 8.526 8.360 -0.052 0.080 0.491 25 D N -1.801 118.515 120.400 -0.141 0.000 2.144 25 D HA -0.225 4.326 4.640 -0.149 0.000 0.200 25 D C 1.152 177.369 176.300 -0.138 0.000 0.978 25 D CA 3.448 57.370 54.000 -0.131 0.000 0.833 25 D CB -0.184 40.567 40.800 -0.082 0.000 0.961 25 D HN 0.105 8.360 8.370 -0.105 0.052 0.470 26 I N -2.737 117.741 120.570 -0.153 0.000 2.406 26 I HA -0.226 3.886 4.170 -0.096 0.000 0.249 26 I C 1.983 177.996 176.117 -0.174 0.000 1.122 26 I CA 2.379 63.581 61.300 -0.163 0.000 1.431 26 I CB 0.478 38.335 38.000 -0.238 0.000 1.087 26 I HN -0.229 7.756 8.210 -0.158 0.130 0.424 27 V N -1.114 118.669 119.914 -0.220 0.000 3.041 27 V HA -0.334 3.800 4.120 0.023 0.000 0.260 27 V C 0.900 176.931 176.094 -0.104 0.000 1.105 27 V CA 2.946 65.211 62.300 -0.058 0.000 1.125 27 V CB -0.932 30.873 31.823 -0.030 0.000 0.730 27 V HN -0.374 7.587 8.190 -0.241 0.084 0.479 28 E N -4.560 115.387 120.200 -0.422 0.000 2.479 28 E HA -0.042 3.420 4.350 -1.480 0.000 0.193 28 E C -1.209 175.274 176.600 -0.196 0.000 1.049 28 E CA 0.275 56.258 56.400 -0.695 0.000 0.870 28 E CB 0.679 29.989 29.700 -0.649 0.000 0.944 28 E HN -0.293 7.644 8.360 -0.323 0.230 0.492 29 N N -1.408 117.257 118.700 -0.058 0.000 2.249 29 N HA 0.222 4.953 4.740 -0.015 0.000 0.296 29 N C 0.182 175.716 175.510 0.039 0.000 1.051 29 N CA -0.722 52.323 53.050 -0.008 0.000 0.815 29 N CB 2.740 41.215 38.487 -0.020 0.000 1.487 29 N HN -0.930 7.373 8.380 -0.034 0.056 0.475 30 R N 4.612 125.102 120.500 -0.017 0.000 2.083 30 R HA -0.390 3.852 4.340 -0.163 0.000 0.237 30 R C 1.659 177.973 176.300 0.022 0.000 1.137 30 R CA 4.652 60.713 56.100 -0.065 0.000 0.951 30 R CB -0.178 30.065 30.300 -0.094 0.000 0.851 30 R HN 0.834 9.090 8.270 -0.025 0.000 0.434 31 A N -1.270 121.567 122.820 0.028 0.000 1.865 31 A HA -0.389 3.959 4.320 0.047 0.000 0.217 31 A C 1.422 179.054 177.584 0.080 0.000 1.191 31 A CA 3.758 55.823 52.037 0.047 0.000 0.623 31 A CB -0.733 18.285 19.000 0.029 0.000 0.826 31 A HN -0.348 7.953 8.150 0.011 -0.144 0.444 32 N N -1.155 117.589 118.700 0.074 0.000 2.120 32 N HA -0.328 4.456 4.740 0.073 0.000 0.188 32 N C 1.821 177.419 175.510 0.146 0.000 1.024 32 N CA 2.631 55.727 53.050 0.077 0.000 0.852 32 N CB -0.943 37.555 38.487 0.018 0.000 1.003 32 N HN -0.258 8.153 8.380 0.051 0.000 0.424 33 F N 2.183 122.139 119.950 0.010 0.000 2.102 33 F HA -0.301 4.286 4.527 0.099 0.000 0.298 33 F C 1.678 177.557 175.800 0.132 0.000 1.105 33 F CA 4.005 62.040 58.000 0.058 0.000 1.239 33 F CB 0.176 39.138 39.000 -0.062 0.000 0.991 33 F HN 0.155 8.494 8.300 0.240 0.105 0.474 34 I N -1.106 119.663 120.570 0.332 0.000 2.179 34 I HA -0.672 3.662 4.170 0.274 0.000 0.242 34 I C 1.750 177.969 176.117 0.170 0.000 1.088 34 I CA 4.352 65.786 61.300 0.223 0.000 1.357 34 I CB -0.329 37.743 38.000 0.120 0.000 1.051 34 I HN 0.451 8.701 8.210 0.256 0.114 0.409 35 A N -0.168 122.740 122.820 0.146 0.000 1.902 35 A HA -0.359 4.010 4.320 0.080 0.000 0.217 35 A C 1.610 179.266 177.584 0.121 0.000 1.181 35 A CA 3.062 55.164 52.037 0.109 0.000 0.623 35 A CB -0.604 18.451 19.000 0.092 0.000 0.818 35 A HN 0.406 8.532 8.150 0.146 0.112 0.443 36 F N -0.175 119.772 119.950 -0.005 0.000 2.091 36 F HA -0.403 4.305 4.527 -0.034 -0.201 0.299 36 F C 1.261 177.047 175.800 -0.023 0.000 1.103 36 F CA 2.885 60.857 58.000 -0.047 0.000 1.228 36 F CB 0.003 38.912 39.000 -0.151 0.000 0.984 36 F HN 0.080 8.434 8.300 0.282 0.115 0.477 37 L N -2.334 118.828 121.223 -0.103 0.000 2.131 37 L HA -0.535 3.585 4.340 -0.368 0.000 0.210 37 L C 1.674 178.485 176.870 -0.099 0.000 1.092 37 L CA 3.035 57.786 54.840 -0.149 0.000 0.759 37 L CB -0.731 41.387 42.059 0.100 0.000 0.903 37 L HN -0.021 8.226 8.230 0.154 0.076 0.435 38 N N -3.145 115.540 118.700 -0.025 0.000 2.463 38 N HA -0.139 4.600 4.740 -0.002 0.000 0.181 38 N C 0.939 176.429 175.510 -0.033 0.000 1.078 38 N CA 2.015 55.060 53.050 -0.008 0.000 0.902 38 N CB 0.264 38.769 38.487 0.030 0.000 0.970 38 N HN -0.133 8.130 8.380 0.020 0.128 0.451 39 E N -1.680 118.478 120.200 -0.070 0.000 2.175 39 E HA -0.034 4.298 4.350 -0.031 0.000 0.195 39 E C 1.580 178.120 176.600 -0.100 0.000 0.934 39 E CA 1.322 57.687 56.400 -0.058 0.000 0.870 39 E CB 0.293 29.983 29.700 -0.016 0.000 0.838 39 E HN -0.202 7.920 8.360 -0.103 0.176 0.474 40 I N -3.867 116.576 120.570 -0.211 0.000 2.361 40 I HA -0.074 4.025 4.170 -0.119 0.000 0.251 40 I C 0.742 176.782 176.117 -0.128 0.000 1.133 40 I CA 0.982 62.163 61.300 -0.198 0.000 1.413 40 I CB 0.161 37.951 38.000 -0.350 0.000 1.073 40 I HN -0.050 7.961 8.210 -0.331 0.000 0.424 41 G N 0.508 109.234 108.800 -0.124 0.000 2.468 41 G HA2 -0.276 3.656 3.960 -0.046 0.000 0.143 41 G HA3 -0.276 3.655 3.960 -0.049 0.000 0.143 41 G C -1.581 173.290 174.900 -0.050 0.000 1.065 41 G CA -0.478 44.583 45.100 -0.064 0.000 0.776 41 G HN -0.533 7.641 8.290 -0.160 0.020 0.486 42 V N 2.987 122.866 119.914 -0.058 0.000 2.370 42 V HA 0.341 4.463 4.120 0.003 0.000 0.283 42 V C -1.306 174.811 176.094 0.039 0.000 1.023 42 V CA -1.414 60.880 62.300 -0.010 0.000 0.857 42 V CB 1.704 33.513 31.823 -0.023 0.000 0.985 42 V HN -0.098 8.039 8.190 -0.089 0.000 0.443 43 T N 5.524 120.116 114.554 0.063 0.000 2.864 43 T HA 0.317 4.805 4.350 0.106 -0.074 0.289 43 T C -1.482 173.310 174.700 0.154 0.000 1.082 43 T CA -2.167 59.990 62.100 0.094 0.000 1.009 43 T CB 2.437 71.340 68.868 0.058 0.000 1.234 43 T HN 0.277 8.551 8.240 0.056 0.000 0.526 44 H N -0.189 118.904 119.070 0.038 0.000 3.052 44 H HA 0.207 4.782 4.556 0.032 0.000 0.257 44 H C -1.443 173.900 175.328 0.025 0.000 1.193 44 H CA -0.356 55.713 56.048 0.035 0.000 1.072 44 H CB 1.518 31.305 29.762 0.043 0.000 1.685 44 H HN -0.029 8.356 8.280 0.176 0.000 0.630 45 E N -2.717 117.444 120.200 -0.065 0.000 2.814 45 E HA -0.012 4.256 4.350 -0.137 0.000 0.198 45 E C -0.025 176.555 176.600 -0.033 0.000 1.037 45 E CA -0.364 55.974 56.400 -0.104 0.000 1.262 45 E CB -0.943 28.679 29.700 -0.130 0.000 1.010 45 E HN -0.393 7.977 8.360 0.016 0.000 0.392 46 G N -1.388 107.405 108.800 -0.011 0.000 2.162 46 G HA2 -0.371 3.590 3.960 0.002 0.000 0.260 46 G HA3 -0.371 3.585 3.960 -0.005 0.000 0.260 46 G C -1.655 173.253 174.900 0.014 0.000 0.976 46 G CA 0.632 45.732 45.100 0.000 0.000 0.655 46 G HN 0.151 8.436 8.290 -0.008 0.000 0.533 47 R N -2.521 117.996 120.500 0.028 0.000 2.548 47 R HA 0.251 4.609 4.340 0.031 0.000 0.280 47 R C -0.990 175.348 176.300 0.063 0.000 1.061 47 R CA -1.790 54.334 56.100 0.040 0.000 0.915 47 R CB 2.084 32.407 30.300 0.039 0.000 1.210 47 R HN -0.611 7.614 8.270 0.032 0.064 0.442 48 K N 4.599 125.033 120.400 0.056 0.000 2.797 48 K HA 0.064 4.631 4.320 0.077 -0.201 0.307 48 K C -0.909 175.748 176.600 0.094 0.000 1.072 48 K CA -0.191 56.138 56.287 0.069 0.000 0.981 48 K CB 0.278 32.805 32.500 0.044 0.000 1.078 48 K HN 0.146 8.421 8.250 0.041 0.000 0.459 49 L N -1.707 119.578 121.223 0.104 0.000 2.341 49 L HA 0.164 4.574 4.340 0.118 0.000 0.278 49 L C -1.106 175.826 176.870 0.102 0.000 1.005 49 L CA -0.910 54.003 54.840 0.122 0.000 0.818 49 L CB 1.559 43.719 42.059 0.169 0.000 1.259 49 L HN 0.077 8.364 8.230 0.096 0.000 0.418 50 N N 1.520 120.274 118.700 0.090 0.000 2.387 50 N HA -0.144 4.636 4.740 0.067 0.000 0.176 50 N C 0.340 175.893 175.510 0.072 0.000 1.022 50 N CA 2.204 55.297 53.050 0.072 0.000 0.883 50 N CB 1.248 39.770 38.487 0.059 0.000 1.019 50 N HN 0.365 8.801 8.380 0.093 0.000 0.435 51 Q N -6.315 113.535 119.800 0.083 0.000 2.321 51 Q HA -0.063 4.319 4.340 0.071 0.000 0.153 51 Q C -0.395 175.665 176.000 0.100 0.000 0.744 51 Q CA 1.445 57.293 55.803 0.076 0.000 0.600 51 Q CB 0.246 29.015 28.738 0.052 0.000 0.999 51 Q HN -0.040 8.286 8.270 0.095 0.000 0.382 52 N N 0.335 119.090 118.700 0.092 0.000 2.290 52 N HA -0.012 4.781 4.740 0.088 0.000 0.179 52 N C 1.675 177.248 175.510 0.105 0.000 1.016 52 N CA 1.536 54.639 53.050 0.089 0.000 0.871 52 N CB -0.318 38.207 38.487 0.064 0.000 0.987 52 N HN 0.147 8.576 8.380 0.081 0.000 0.431 53 S N 0.396 116.166 115.700 0.115 0.000 2.427 53 S HA -0.413 4.108 4.470 0.085 0.000 0.231 53 S C 1.629 176.295 174.600 0.110 0.000 1.045 53 S CA 4.295 62.562 58.200 0.111 0.000 1.154 53 S CB -0.331 62.949 63.200 0.134 0.000 1.093 53 S HN 0.259 8.636 8.310 0.111 0.000 0.422 54 F N 0.722 120.677 119.950 0.009 0.000 2.087 54 F HA -0.384 4.133 4.527 -0.016 0.000 0.299 54 F C 1.496 177.279 175.800 -0.028 0.000 1.100 54 F CA 3.277 61.269 58.000 -0.013 0.000 1.226 54 F CB -0.197 38.791 39.000 -0.020 0.000 0.983 54 F HN -0.105 8.382 8.300 0.312 0.000 0.479 55 R N -1.777 118.870 120.500 0.245 0.000 2.103 55 R HA -0.482 3.938 4.340 0.134 0.000 0.242 55 R C 2.549 178.827 176.300 -0.036 0.000 1.142 55 R CA 3.811 59.977 56.100 0.110 0.000 0.960 55 R CB -0.217 30.160 30.300 0.128 0.000 0.858 55 R HN -0.313 8.159 8.270 0.340 0.002 0.439 56 K N -1.329 119.058 120.400 -0.022 0.000 2.228 56 K HA -0.210 4.089 4.320 -0.035 0.000 0.202 56 K C 2.463 179.006 176.600 -0.095 0.000 1.051 56 K CA 2.601 58.864 56.287 -0.040 0.000 0.960 56 K CB -0.172 32.326 32.500 -0.003 0.000 0.743 56 K HN 0.109 8.288 8.250 0.021 0.084 0.458 57 I N 1.562 122.039 120.570 -0.155 0.000 2.090 57 I HA -0.438 3.801 4.170 -0.173 -0.172 0.236 57 I C 2.148 178.120 176.117 -0.243 0.000 1.064 57 I CA 4.012 65.182 61.300 -0.218 0.000 1.324 57 I CB 0.207 38.037 38.000 -0.282 0.000 1.044 57 I HN 0.283 8.186 8.210 -0.137 0.225 0.399 58 V N -2.439 117.238 119.914 -0.396 0.000 2.407 58 V HA -0.405 3.559 4.120 -0.260 0.000 0.248 58 V C 2.709 178.697 176.094 -0.177 0.000 1.055 58 V CA 3.401 65.496 62.300 -0.343 0.000 1.049 58 V CB -1.403 30.101 31.823 -0.532 0.000 0.662 58 V HN 0.392 8.136 8.190 -0.564 0.108 0.455 59 S N 0.716 116.330 115.700 -0.144 0.000 2.399 59 S HA -0.210 4.219 4.470 -0.069 0.000 0.231 59 S C 0.839 175.403 174.600 -0.060 0.000 1.022 59 S CA 2.996 61.149 58.200 -0.078 0.000 0.983 59 S CB -0.129 63.040 63.200 -0.051 0.000 0.803 59 S HN -0.004 8.010 8.310 -0.168 0.195 0.480 60 E N -1.181 118.978 120.200 -0.069 0.000 2.501 60 E HA 0.044 4.373 4.350 -0.035 0.000 0.200 60 E C -1.677 174.892 176.600 -0.051 0.000 1.016 60 E CA -0.971 55.400 56.400 -0.049 0.000 0.921 60 E CB 1.130 30.807 29.700 -0.039 0.000 1.034 60 E HN -0.319 7.757 8.360 -0.094 0.227 0.468 61 L N 0.103 121.289 121.223 -0.061 0.000 2.276 61 L HA 0.082 4.394 4.340 -0.047 0.000 0.286 61 L C -0.756 176.113 176.870 -0.002 0.000 1.061 61 L CA -0.182 54.635 54.840 -0.038 0.000 0.807 61 L CB -0.081 41.958 42.059 -0.035 0.000 1.177 61 L HN -0.650 7.316 8.230 -0.077 0.217 0.429 62 T N 4.206 118.760 114.554 -0.001 0.000 2.949 62 T HA 0.359 4.721 4.350 0.020 0.000 0.287 62 T C 0.782 175.501 174.700 0.030 0.000 1.034 62 T CA -2.146 59.961 62.100 0.012 0.000 1.018 62 T CB 1.779 70.645 68.868 -0.004 0.000 1.135 62 T HN -0.006 8.222 8.240 -0.019 0.000 0.532 63 Q N 1.728 121.552 119.800 0.040 0.000 2.437 63 Q HA -0.197 4.203 4.340 0.099 0.000 0.210 63 Q C 1.221 177.226 176.000 0.009 0.000 0.972 63 Q CA 2.656 58.490 55.803 0.053 0.000 0.903 63 Q CB -0.341 28.429 28.738 0.053 0.000 0.967 63 Q HN 0.565 8.854 8.270 0.032 0.000 0.486 64 E N 0.317 120.509 120.200 -0.013 0.000 2.122 64 E HA -0.159 4.173 4.350 -0.030 0.000 0.190 64 E C 1.697 178.255 176.600 -0.071 0.000 0.977 64 E CA 2.593 58.972 56.400 -0.035 0.000 0.820 64 E CB -0.633 29.050 29.700 -0.028 0.000 0.770 64 E HN -0.407 7.884 8.360 -0.008 0.064 0.462 65 D N 0.056 120.409 120.400 -0.078 0.000 2.149 65 D HA -0.260 4.305 4.640 -0.124 0.000 0.198 65 D C 1.879 178.050 176.300 -0.216 0.000 0.990 65 D CA 3.579 57.502 54.000 -0.129 0.000 0.839 65 D CB 0.003 40.737 40.800 -0.109 0.000 0.948 65 D HN -0.573 7.678 8.370 -0.052 0.088 0.460 66 K N -1.197 119.086 120.400 -0.195 0.000 2.057 66 K HA -0.328 3.715 4.320 -0.460 0.000 0.206 66 K C 2.124 178.588 176.600 -0.227 0.000 1.050 66 K CA 3.025 59.154 56.287 -0.263 0.000 0.935 66 K CB 0.087 32.541 32.500 -0.075 0.000 0.715 66 K HN -0.629 7.454 8.250 -0.108 0.102 0.439 67 K N -0.595 119.730 120.400 -0.125 0.000 1.991 67 K HA -0.253 4.019 4.320 -0.079 0.000 0.212 67 K C 2.601 179.113 176.600 -0.145 0.000 1.049 67 K CA 2.890 59.116 56.287 -0.101 0.000 0.932 67 K CB -0.450 32.018 32.500 -0.054 0.000 0.717 67 K HN -0.400 7.598 8.250 -0.088 0.199 0.441 68 T N 1.202 115.670 114.554 -0.145 0.000 2.720 68 T HA -0.307 3.983 4.350 -0.101 0.000 0.268 68 T C 1.893 176.470 174.700 -0.205 0.000 1.037 68 T CA 5.058 67.075 62.100 -0.140 0.000 1.144 68 T CB -0.114 68.685 68.868 -0.115 0.000 0.864 68 T HN 0.204 8.367 8.240 -0.128 0.000 0.444 69 L N -0.423 120.590 121.223 -0.350 0.000 2.313 69 L HA 0.007 4.081 4.340 -0.442 0.000 0.214 69 L C 0.945 177.453 176.870 -0.604 0.000 1.119 69 L CA 2.357 56.847 54.840 -0.584 0.000 0.809 69 L CB -1.171 40.398 42.059 -0.817 0.000 0.933 69 L HN -0.161 7.860 8.230 -0.348 0.000 0.449 70 I N 1.420 121.676 120.570 -0.524 0.000 2.439 70 I HA -0.425 3.483 4.170 -0.604 -0.100 0.251 70 I C 1.638 177.671 176.117 -0.139 0.000 1.139 70 I CA 3.684 64.731 61.300 -0.421 0.000 1.438 70 I CB -0.411 37.411 38.000 -0.296 0.000 1.085 70 I HN 0.130 7.845 8.210 -0.438 0.232 0.427 71 D N -1.792 118.544 120.400 -0.106 0.000 2.191 71 D HA -0.316 4.303 4.640 -0.036 0.000 0.195 71 D C 0.962 177.265 176.300 0.004 0.000 1.003 71 D CA 3.266 57.241 54.000 -0.040 0.000 0.867 71 D CB -0.022 40.754 40.800 -0.040 0.000 0.926 71 D HN -0.236 7.924 8.370 -0.150 0.120 0.450 72 E N -3.360 116.885 120.200 0.074 0.000 2.244 72 E HA 0.006 4.373 4.350 0.028 0.000 0.196 72 E C 1.352 178.005 176.600 0.088 0.000 0.939 72 E CA 0.725 57.193 56.400 0.112 0.000 0.884 72 E CB 1.868 31.696 29.700 0.213 0.000 0.850 72 E HN -0.721 7.660 8.360 0.079 0.026 0.481 73 F N 0.414 120.232 119.950 -0.220 0.000 2.759 73 F HA 0.204 4.656 4.527 -0.126 0.000 0.322 73 F C -0.071 175.594 175.800 -0.225 0.000 1.199 73 F CA -2.840 55.011 58.000 -0.248 0.000 1.272 73 F CB -2.624 36.096 39.000 -0.467 0.000 1.467 73 F HN 0.246 8.627 8.300 0.414 0.167 0.561 74 N N 1.562 120.278 118.700 0.026 0.000 2.018 74 N HA -0.319 4.515 4.740 0.016 -0.085 0.197 74 N C 0.726 176.305 175.510 0.116 0.000 1.071 74 N CA 3.430 56.503 53.050 0.038 0.000 0.887 74 N CB 0.272 38.773 38.487 0.023 0.000 1.077 74 N HN -0.570 7.740 8.380 0.007 0.075 0.469 75 E N -2.087 118.183 120.200 0.116 0.000 2.624 75 E HA 0.108 4.590 4.350 0.220 0.000 0.210 75 E C 0.119 176.814 176.600 0.159 0.000 0.997 75 E CA 0.148 56.641 56.400 0.154 0.000 0.999 75 E CB -0.584 29.172 29.700 0.092 0.000 1.040 75 E HN 0.088 8.491 8.360 0.072 0.000 0.469 76 G N -0.390 108.512 108.800 0.168 0.000 3.371 76 G HA2 0.047 4.057 3.960 0.084 0.000 0.248 76 G HA3 0.047 4.043 3.960 0.061 0.000 0.248 76 G C -0.414 174.644 174.900 0.264 0.000 1.161 76 G CA -0.359 44.821 45.100 0.133 0.000 0.796 76 G HN 0.355 8.678 8.290 0.159 0.063 0.539 77 F N -4.457 115.560 119.950 0.111 0.000 2.915 77 F HA 0.302 4.912 4.527 0.139 0.000 0.347 77 F C -0.660 175.235 175.800 0.158 0.000 1.104 77 F CA -3.295 54.805 58.000 0.167 0.000 1.126 77 F CB 0.715 39.885 39.000 0.284 0.000 1.145 77 F HN -0.669 7.878 8.300 0.545 0.080 0.541 78 E N 2.147 122.369 120.200 0.036 0.000 2.472 78 E HA -0.174 3.985 4.350 -0.319 0.000 0.200 78 E C 0.545 177.079 176.600 -0.110 0.000 1.046 78 E CA 1.119 57.452 56.400 -0.111 0.000 0.871 78 E CB -0.582 29.147 29.700 0.049 0.000 0.806 78 E HN 0.181 8.671 8.360 0.218 0.000 0.533 79 G N -4.611 104.104 108.800 -0.142 0.000 3.969 79 G HA2 0.130 4.066 3.960 -0.041 0.000 0.291 79 G HA3 0.130 3.830 3.960 -0.434 0.000 0.291 79 G C -1.056 173.540 174.900 -0.508 0.000 1.016 79 G CA -0.445 44.470 45.100 -0.308 0.000 0.819 79 G HN -0.556 7.599 8.290 -0.107 0.071 0.493 80 V N -0.559 119.265 119.914 -0.151 0.000 3.103 80 V HA 0.086 4.224 4.120 0.030 0.000 0.229 80 V C -0.533 175.644 176.094 0.139 0.000 1.304 80 V CA 0.948 63.265 62.300 0.028 0.000 1.298 80 V CB 2.219 34.108 31.823 0.110 0.000 1.093 80 V HN -0.671 7.270 8.190 -0.147 0.160 0.489 81 Y N 0.933 121.129 120.300 -0.174 0.000 2.373 81 Y HA -0.255 4.303 4.550 0.013 0.000 0.293 81 Y C 0.826 176.630 175.900 -0.160 0.000 1.129 81 Y CA 3.014 60.990 58.100 -0.206 0.000 1.226 81 Y CB 0.407 38.447 38.460 -0.699 0.000 1.000 81 Y HN -0.138 8.057 8.280 -0.142 0.000 0.549 82 R N -3.634 116.695 120.500 -0.285 0.000 2.140 82 R HA -0.176 3.876 4.340 -0.481 0.000 0.213 82 R C 1.501 177.695 176.300 -0.176 0.000 1.059 82 R CA 1.080 57.008 56.100 -0.287 0.000 1.000 82 R CB -0.909 29.296 30.300 -0.158 0.000 0.910 82 R HN -0.274 7.859 8.270 -0.187 0.025 0.455 83 Y N -0.595 119.528 120.300 -0.294 0.000 2.200 83 Y HA -0.224 3.898 4.550 -0.713 0.000 0.290 83 Y C 2.018 177.606 175.900 -0.520 0.000 1.137 83 Y CA 2.732 60.550 58.100 -0.470 0.000 1.163 83 Y CB -0.689 37.700 38.460 -0.117 0.000 0.988 83 Y HN -0.417 7.909 8.280 0.222 0.087 0.518 84 L N -3.832 117.419 121.223 0.045 0.000 2.187 84 L HA -0.221 4.199 4.340 0.134 0.000 0.213 84 L C 1.849 178.671 176.870 -0.080 0.000 1.100 84 L CA 3.221 58.086 54.840 0.042 0.000 0.765 84 L CB -0.942 41.217 42.059 0.165 0.000 0.904 84 L HN 0.130 8.442 8.230 0.137 0.000 0.437 85 E N -0.164 119.940 120.200 -0.160 0.000 2.016 85 E HA -0.246 4.229 4.350 -0.034 -0.146 0.190 85 E C 1.690 178.163 176.600 -0.211 0.000 0.985 85 E CA 2.502 58.807 56.400 -0.159 0.000 0.802 85 E CB -0.069 29.485 29.700 -0.242 0.000 0.762 85 E HN -0.804 7.293 8.360 -0.205 0.139 0.448 86 M N -3.336 116.036 119.600 -0.380 0.000 2.195 86 M HA -0.308 4.138 4.480 -0.242 -0.111 0.260 86 M C 2.091 178.264 176.300 -0.211 0.000 1.066 86 M CA 3.652 58.723 55.300 -0.382 0.000 1.089 86 M CB 0.546 32.779 32.600 -0.611 0.000 1.377 86 M HN -0.620 7.397 8.290 -0.455 0.000 0.411 87 Y N -7.442 112.792 120.300 -0.109 0.000 2.397 87 Y HA 0.019 4.516 4.550 -0.088 0.000 0.292 87 Y C 1.271 177.089 175.900 -0.137 0.000 1.115 87 Y CA -0.575 57.465 58.100 -0.100 0.000 1.208 87 Y CB 0.902 39.329 38.460 -0.055 0.000 1.046 87 Y HN -0.508 7.440 8.280 -0.510 0.026 0.552 88 T N -2.833 111.692 114.554 -0.049 0.000 3.160 88 T HA 0.187 4.496 4.350 -0.068 0.000 0.346 88 T C -1.821 172.905 174.700 0.043 0.000 1.027 88 T CA -1.265 60.770 62.100 -0.108 0.000 1.287 88 T CB 0.340 68.923 68.868 -0.475 0.000 0.997 88 T HN -0.274 7.712 8.240 -0.074 0.210 0.518 89 N N 1.940 120.650 118.700 0.017 0.000 2.446 89 N HA 0.169 4.929 4.740 0.033 0.000 0.265 89 N C -1.496 174.028 175.510 0.022 0.000 0.975 89 N CA -1.065 51.991 53.050 0.010 0.000 0.928 89 N CB 1.294 39.747 38.487 -0.057 0.000 1.160 89 N HN 0.077 8.451 8.380 -0.010 0.000 0.495 90 K N 0.000 120.419 120.400 0.032 0.000 2.780 90 K HA 0.000 4.326 4.320 0.010 0.000 0.191 90 K CA 0.000 56.297 56.287 0.016 0.000 0.838 90 K CB 0.000 32.533 32.500 0.055 0.000 1.064 90 K HN 0.000 8.268 8.250 0.029 0.000 0.543