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 2k52_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDVEPGKFYK GVVTRIEKYG AFINLNEQVR GLLRPRDMIS LRLENLNVGD DATA SEQUENCE EIIVQAIDVR PEKREIDFKY IPLE 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 4.496 4.480 0.027 0.000 0.000 1 M C 0.000 176.280 176.300 -0.033 0.000 0.000 1 M CA 0.000 55.300 55.300 -0.001 0.000 0.000 1 M CB 0.000 32.595 32.600 -0.009 0.000 0.000 2 D N 4.095 124.490 120.400 -0.009 0.000 2.268 2 D HA 0.314 4.930 4.640 -0.040 0.000 0.249 2 D C -1.155 175.114 176.300 -0.052 0.000 1.008 2 D CA -1.058 52.930 54.000 -0.020 0.000 0.939 2 D CB 2.409 43.221 40.800 0.020 0.000 1.170 2 D HN 0.047 8.435 8.370 0.029 0.000 0.468 3 V N 1.662 121.536 119.914 -0.066 0.000 2.448 3 V HA 0.182 4.250 4.120 -0.087 0.000 0.295 3 V C -0.878 175.272 176.094 0.093 0.000 1.025 3 V CA -0.917 61.344 62.300 -0.066 0.000 0.859 3 V CB 2.020 33.739 31.823 -0.174 0.000 0.988 3 V HN 0.271 8.437 8.190 -0.040 0.000 0.431 4 E N 7.919 128.251 120.200 0.220 0.000 2.204 4 E HA 0.369 4.779 4.350 0.100 0.000 0.276 4 E C -1.815 174.868 176.600 0.140 0.000 0.974 4 E CA -3.534 52.957 56.400 0.152 0.000 0.815 4 E CB 1.182 30.969 29.700 0.144 0.000 1.119 4 E HN 0.131 8.733 8.360 0.403 0.000 0.393 5 P HA -0.157 4.297 4.420 0.056 0.000 0.269 5 P C -0.225 177.096 177.300 0.034 0.000 1.252 5 P CA 0.620 63.750 63.100 0.050 0.000 0.780 5 P CB -0.575 31.140 31.700 0.025 0.000 0.829 6 G N 5.317 114.124 108.800 0.011 0.000 2.192 6 G HA2 -0.320 3.630 3.960 -0.088 0.000 0.193 6 G HA3 -0.320 3.632 3.960 -0.014 0.000 0.193 6 G C -0.698 174.152 174.900 -0.084 0.000 0.999 6 G CA -0.243 44.831 45.100 -0.043 0.000 0.659 6 G HN 0.448 8.650 8.290 0.024 0.101 0.503 7 K N 0.060 120.453 120.400 -0.013 0.000 2.090 7 K HA 0.370 4.743 4.320 0.088 0.000 0.249 7 K C -1.353 175.150 176.600 -0.162 0.000 0.995 7 K CA -2.282 54.000 56.287 -0.008 0.000 0.914 7 K CB 1.553 34.076 32.500 0.038 0.000 1.057 7 K HN -0.556 7.732 8.250 0.064 0.000 0.462 8 F N -0.302 119.477 119.950 -0.285 0.000 2.408 8 F HA 0.194 4.655 4.527 -0.109 0.000 0.344 8 F C 0.649 176.149 175.800 -0.499 0.000 1.112 8 F CA -0.339 57.506 58.000 -0.259 0.000 1.096 8 F CB 0.626 39.506 39.000 -0.201 0.000 1.129 8 F HN 0.156 8.612 8.300 0.261 0.000 0.486 9 Y N 1.995 122.345 120.300 0.082 0.000 2.571 9 Y HA 0.180 4.755 4.550 0.041 0.000 0.341 9 Y C -1.796 174.072 175.900 -0.052 0.000 1.076 9 Y CA -1.330 56.779 58.100 0.014 0.000 1.029 9 Y CB 4.814 43.268 38.460 -0.010 0.000 1.308 9 Y HN 0.748 9.088 8.280 0.099 0.000 0.461 10 K N 1.829 122.307 120.400 0.129 0.000 2.156 10 K HA 0.436 4.875 4.320 -0.017 -0.130 0.271 10 K C -1.092 175.487 176.600 -0.034 0.000 0.995 10 K CA -0.759 55.540 56.287 0.020 0.000 0.890 10 K CB 2.226 34.740 32.500 0.024 0.000 1.073 10 K HN 0.512 8.877 8.250 0.192 0.000 0.454 11 G N 2.655 111.391 108.800 -0.107 0.000 2.680 11 G HA2 0.671 4.650 3.960 -0.091 0.000 0.290 11 G HA3 0.671 4.477 3.960 -0.257 0.000 0.290 11 G C -3.294 171.560 174.900 -0.076 0.000 1.355 11 G CA -1.015 44.004 45.100 -0.136 0.000 0.903 11 G HN 0.348 8.575 8.290 -0.105 0.000 0.474 12 V N -0.228 119.661 119.914 -0.042 0.000 2.459 12 V HA 0.786 5.098 4.120 -0.008 -0.197 0.295 12 V C -1.513 174.590 176.094 0.015 0.000 1.029 12 V CA -3.332 58.963 62.300 -0.008 0.000 0.874 12 V CB 3.446 35.272 31.823 0.004 0.000 0.985 12 V HN -0.050 8.117 8.190 -0.039 0.000 0.438 13 V N 8.673 128.600 119.914 0.023 0.000 2.521 13 V HA -0.066 4.208 4.120 0.067 -0.114 0.286 13 V C 0.990 177.117 176.094 0.054 0.000 1.034 13 V CA 0.914 63.242 62.300 0.046 0.000 1.045 13 V CB -0.811 31.031 31.823 0.032 0.000 0.974 13 V HN 0.230 8.428 8.190 0.014 0.000 0.480 14 T N 7.664 122.269 114.554 0.085 0.000 2.953 14 T HA 0.022 4.401 4.350 0.047 0.000 0.247 14 T C -0.611 174.125 174.700 0.059 0.000 1.029 14 T CA 1.173 63.315 62.100 0.070 0.000 1.144 14 T CB 0.849 69.767 68.868 0.084 0.000 0.870 14 T HN 0.945 9.258 8.240 0.122 0.000 0.446 15 R N -1.140 119.414 120.500 0.089 0.000 2.680 15 R HA 0.279 4.642 4.340 0.038 0.000 0.269 15 R C -2.185 174.157 176.300 0.070 0.000 1.026 15 R CA -1.081 55.057 56.100 0.064 0.000 0.889 15 R CB 2.589 32.916 30.300 0.044 0.000 1.241 15 R HN -0.699 7.656 8.270 0.142 0.000 0.463 16 I N 1.738 122.321 120.570 0.021 0.000 2.297 16 I HA 0.140 4.296 4.170 -0.023 0.000 0.291 16 I C -0.326 175.755 176.117 -0.060 0.000 1.033 16 I CA -1.637 59.652 61.300 -0.019 0.000 1.253 16 I CB -0.732 37.254 38.000 -0.024 0.000 1.396 16 I HN 0.499 8.717 8.210 0.014 0.000 0.476 17 E N 8.572 128.681 120.200 -0.151 0.000 2.280 17 E HA 0.241 4.477 4.350 -0.190 0.000 0.264 17 E C 0.138 176.550 176.600 -0.312 0.000 1.064 17 E CA -2.187 54.016 56.400 -0.328 0.000 0.900 17 E CB 1.333 30.547 29.700 -0.809 0.000 1.123 17 E HN 0.252 8.519 8.360 -0.154 0.000 0.418 18 K N 0.860 121.128 120.400 -0.221 0.000 2.551 18 K HA -0.082 4.211 4.320 -0.045 0.000 0.192 18 K C -0.437 176.188 176.600 0.042 0.000 1.027 18 K CA 1.600 57.866 56.287 -0.036 0.000 1.059 18 K CB -0.044 32.498 32.500 0.071 0.000 0.831 18 K HN 0.539 8.679 8.250 -0.184 0.000 0.508 19 Y N -7.390 112.914 120.300 0.008 0.000 2.767 19 Y HA 0.274 4.814 4.550 -0.015 0.000 0.254 19 Y C -1.528 174.341 175.900 -0.052 0.000 1.133 19 Y CA -1.951 56.139 58.100 -0.016 0.000 1.225 19 Y CB 0.309 38.765 38.460 -0.008 0.000 1.312 19 Y HN -0.636 7.112 8.280 -0.717 0.102 0.560 20 G N -1.973 106.670 108.800 -0.263 0.000 2.369 20 G HA2 -0.122 3.806 3.960 -0.126 0.000 0.293 20 G HA3 -0.122 3.727 3.960 -0.207 -0.013 0.293 20 G C -3.196 171.538 174.900 -0.276 0.000 1.301 20 G CA 0.450 45.416 45.100 -0.223 0.000 0.913 20 G HN -0.757 7.235 8.290 -0.329 0.101 0.540 21 A N -1.445 121.255 122.820 -0.200 0.000 2.343 21 A HA 0.811 5.208 4.320 -0.078 -0.124 0.308 21 A C -1.701 175.827 177.584 -0.093 0.000 1.092 21 A CA -1.907 50.068 52.037 -0.103 0.000 0.751 21 A CB 3.106 22.092 19.000 -0.023 0.000 1.203 21 A HN 0.316 8.258 8.150 -0.160 0.112 0.452 22 F N 4.290 124.254 119.950 0.025 0.000 2.472 22 F HA 0.451 5.249 4.527 0.117 -0.201 0.364 22 F C -0.610 175.259 175.800 0.116 0.000 1.090 22 F CA 0.759 58.807 58.000 0.081 0.000 1.188 22 F CB 0.950 39.978 39.000 0.047 0.000 1.105 22 F HN -0.288 8.180 8.300 0.280 0.000 0.536 23 I N 3.455 124.241 120.570 0.360 0.000 2.509 23 I HA 0.449 4.882 4.170 0.158 -0.169 0.293 23 I C -1.247 175.023 176.117 0.255 0.000 1.020 23 I CA -1.548 59.898 61.300 0.243 0.000 1.088 23 I CB 3.524 41.576 38.000 0.086 0.000 1.267 23 I HN 0.751 9.230 8.210 0.449 0.000 0.430 24 N N 5.746 124.521 118.700 0.124 0.000 2.455 24 N HA 0.389 5.345 4.740 0.145 -0.129 0.280 24 N C 0.220 175.743 175.510 0.022 0.000 1.055 24 N CA -0.632 52.474 53.050 0.094 0.000 0.961 24 N CB 0.945 39.469 38.487 0.061 0.000 1.121 24 N HN 0.136 8.568 8.380 0.086 0.000 0.476 25 L N 3.625 124.862 121.223 0.023 0.000 2.388 25 L HA 0.165 4.459 4.340 -0.076 0.000 0.209 25 L C 0.294 177.135 176.870 -0.048 0.000 1.061 25 L CA 0.625 55.432 54.840 -0.055 0.000 0.834 25 L CB 1.168 43.160 42.059 -0.111 0.000 1.029 25 L HN 0.581 8.859 8.230 0.080 0.000 0.473 26 N N -3.432 115.254 118.700 -0.024 0.000 2.825 26 N HA 0.180 4.910 4.740 -0.017 0.000 0.253 26 N C -0.271 175.239 175.510 -0.001 0.000 1.426 26 N CA -1.051 51.986 53.050 -0.021 0.000 0.851 26 N CB 2.172 40.632 38.487 -0.045 0.000 1.470 26 N HN -0.585 7.796 8.380 0.002 0.000 0.517 27 E N 2.225 122.425 120.200 -0.000 0.000 2.108 27 E HA -0.311 4.043 4.350 0.006 0.000 0.203 27 E C -0.069 176.535 176.600 0.007 0.000 1.022 27 E CA 3.273 59.676 56.400 0.004 0.000 0.823 27 E CB -0.086 29.616 29.700 0.003 0.000 0.744 27 E HN 0.568 8.926 8.360 -0.003 0.000 0.456 28 Q N -5.142 114.661 119.800 0.005 0.000 2.172 28 Q HA 0.165 4.511 4.340 0.010 0.000 0.217 28 Q C -1.466 174.542 176.000 0.013 0.000 0.832 28 Q CA -0.882 54.925 55.803 0.008 0.000 1.010 28 Q CB 0.413 29.153 28.738 0.004 0.000 1.133 28 Q HN 0.094 8.364 8.270 -0.000 0.000 0.489 29 V N 1.405 121.330 119.914 0.018 0.000 2.376 29 V HA 0.213 4.351 4.120 0.030 0.000 0.287 29 V C -2.032 174.112 176.094 0.083 0.000 1.015 29 V CA -0.952 61.367 62.300 0.031 0.000 0.834 29 V CB 0.833 32.653 31.823 -0.005 0.000 1.001 29 V HN -0.065 7.935 8.190 0.015 0.199 0.428 30 R N 7.679 128.247 120.500 0.112 0.000 2.771 30 R HA 0.849 5.491 4.340 0.251 -0.151 0.274 30 R C -1.873 174.536 176.300 0.181 0.000 0.987 30 R CA -1.852 54.364 56.100 0.193 0.000 0.908 30 R CB 4.298 34.697 30.300 0.165 0.000 1.213 30 R HN 0.431 8.749 8.270 0.080 0.000 0.468 31 G N 0.758 109.705 108.800 0.245 0.000 2.827 31 G HA2 0.830 4.722 3.960 -0.115 0.000 0.296 31 G HA3 0.830 4.410 3.960 -0.837 -0.122 0.296 31 G C -3.620 171.197 174.900 -0.139 0.000 1.362 31 G CA -0.754 44.233 45.100 -0.189 0.000 0.809 31 G HN 0.411 8.986 8.290 0.474 0.000 0.522 32 L N -1.085 119.857 121.223 -0.468 0.000 2.341 32 L HA 0.591 4.762 4.340 -0.500 -0.131 0.278 32 L C -2.546 174.197 176.870 -0.212 0.000 1.005 32 L CA -1.311 53.263 54.840 -0.444 0.000 0.818 32 L CB 4.235 45.957 42.059 -0.562 0.000 1.259 32 L HN 0.552 8.397 8.230 -0.641 0.000 0.418 33 L N 7.211 128.419 121.223 -0.025 0.000 2.262 33 L HA 0.480 4.903 4.340 0.138 0.000 0.288 33 L C -1.670 175.190 176.870 -0.017 0.000 1.035 33 L CA -1.428 53.466 54.840 0.090 0.000 0.820 33 L CB 1.862 44.033 42.059 0.187 0.000 1.204 33 L HN 0.840 8.903 8.230 -0.087 0.115 0.424 34 R N 7.625 128.120 120.500 -0.007 0.000 2.486 34 R HA 0.509 4.831 4.340 -0.030 0.000 0.286 34 R C -0.853 175.446 176.300 -0.000 0.000 0.999 34 R CA -2.536 53.556 56.100 -0.013 0.000 0.993 34 R CB 0.001 30.297 30.300 -0.008 0.000 1.084 34 R HN 0.091 8.370 8.270 0.014 0.000 0.487 35 P HA -0.098 4.303 4.420 -0.032 0.000 0.217 35 P C 1.114 178.409 177.300 -0.009 0.000 1.151 35 P CA 2.151 65.241 63.100 -0.017 0.000 0.828 35 P CB 0.315 32.005 31.700 -0.017 0.000 0.788 36 R N -4.902 115.600 120.500 0.003 0.000 2.280 36 R HA -0.113 4.229 4.340 0.003 0.000 0.207 36 R C 0.027 176.339 176.300 0.019 0.000 1.043 36 R CA 1.558 57.662 56.100 0.007 0.000 1.006 36 R CB -0.909 29.395 30.300 0.008 0.000 0.885 36 R HN 0.140 8.413 8.270 0.005 0.000 0.467 37 D N -2.749 117.667 120.400 0.027 0.000 2.339 37 D HA 0.090 4.758 4.640 0.047 0.000 0.217 37 D C -0.699 175.655 176.300 0.090 0.000 1.050 37 D CA 0.393 54.424 54.000 0.052 0.000 0.856 37 D CB 0.248 41.079 40.800 0.053 0.000 0.922 37 D HN -0.511 7.721 8.370 0.021 0.150 0.518 38 M N -0.923 118.707 119.600 0.050 0.000 2.264 38 M HA 0.162 4.720 4.480 0.130 0.000 0.352 38 M C -0.911 175.389 176.300 -0.001 0.000 1.173 38 M CA -0.925 54.383 55.300 0.012 0.000 1.075 38 M CB 1.083 33.618 32.600 -0.110 0.000 1.621 38 M HN -0.658 7.442 8.290 0.021 0.202 0.457 39 I N 1.307 121.903 120.570 0.044 0.000 3.313 39 I HA -0.127 4.079 4.170 0.060 0.000 0.233 39 I C 1.263 177.345 176.117 -0.058 0.000 1.050 39 I CA 0.845 62.197 61.300 0.086 0.000 1.499 39 I CB 0.572 38.748 38.000 0.293 0.000 1.373 39 I HN 0.314 8.595 8.210 0.119 0.000 0.458 40 S N -1.229 114.411 115.700 -0.102 0.000 2.446 40 S HA -0.117 4.329 4.470 -0.040 0.000 0.225 40 S C -0.555 173.889 174.600 -0.260 0.000 1.016 40 S CA 1.361 59.498 58.200 -0.104 0.000 0.943 40 S CB 0.277 63.521 63.200 0.074 0.000 0.786 40 S HN 0.060 8.400 8.310 0.050 0.000 0.508 41 L N 1.252 122.124 121.223 -0.585 0.000 2.295 41 L HA 0.090 4.280 4.340 -0.249 0.000 0.285 41 L C -1.232 175.457 176.870 -0.301 0.000 1.035 41 L CA -0.568 54.017 54.840 -0.424 0.000 0.806 41 L CB 1.047 42.799 42.059 -0.511 0.000 1.214 41 L HN -0.578 7.003 8.230 -1.081 0.000 0.426 42 R N 0.371 120.769 120.500 -0.171 0.000 2.540 42 R HA 0.231 4.499 4.340 -0.120 0.000 0.287 42 R C 1.187 177.433 176.300 -0.090 0.000 0.980 42 R CA -2.638 53.393 56.100 -0.115 0.000 0.966 42 R CB 1.352 31.606 30.300 -0.077 0.000 1.106 42 R HN 0.296 8.480 8.270 -0.143 0.000 0.480 43 L N 3.847 125.027 121.223 -0.072 0.000 2.081 43 L HA -0.391 3.913 4.340 -0.059 0.000 0.212 43 L C 2.022 178.863 176.870 -0.047 0.000 1.080 43 L CA 3.742 58.547 54.840 -0.058 0.000 0.754 43 L CB -0.603 41.422 42.059 -0.056 0.000 0.893 43 L HN 0.714 8.902 8.230 -0.069 0.000 0.433 44 E N -2.050 118.124 120.200 -0.043 0.000 2.333 44 E HA -0.279 4.054 4.350 -0.028 0.000 0.198 44 E C 0.502 177.084 176.600 -0.031 0.000 1.007 44 E CA 2.002 58.383 56.400 -0.032 0.000 0.845 44 E CB -0.316 29.367 29.700 -0.029 0.000 0.766 44 E HN 0.497 8.802 8.360 -0.046 0.028 0.507 45 N N -4.097 114.579 118.700 -0.039 0.000 2.184 45 N HA 0.117 4.841 4.740 -0.027 0.000 0.206 45 N C -0.834 174.657 175.510 -0.032 0.000 1.151 45 N CA -0.149 52.880 53.050 -0.035 0.000 0.878 45 N CB 1.337 39.797 38.487 -0.043 0.000 1.014 45 N HN -0.224 7.936 8.380 -0.050 0.190 0.512 46 L N -0.165 121.038 121.223 -0.034 0.000 2.350 46 L HA -0.055 4.272 4.340 -0.022 0.000 0.275 46 L C -0.689 176.173 176.870 -0.013 0.000 1.099 46 L CA -0.007 54.818 54.840 -0.025 0.000 0.808 46 L CB 0.820 42.862 42.059 -0.028 0.000 1.149 46 L HN -0.567 7.513 8.230 -0.039 0.127 0.442 47 N N 1.106 119.802 118.700 -0.005 0.000 2.312 47 N HA 0.202 4.940 4.740 -0.002 0.000 0.296 47 N C -0.978 174.535 175.510 0.007 0.000 1.193 47 N CA -1.614 51.435 53.050 -0.000 0.000 0.773 47 N CB 3.438 41.925 38.487 -0.000 0.000 1.435 47 N HN 0.276 8.919 8.380 -0.003 -0.265 0.484 48 V N 1.092 121.011 119.914 0.009 0.000 2.458 48 V HA -0.459 3.806 4.120 0.020 -0.132 0.287 48 V C 1.673 177.774 176.094 0.012 0.000 1.009 48 V CA 2.001 64.310 62.300 0.014 0.000 1.091 48 V CB -1.946 29.885 31.823 0.013 0.000 0.960 48 V HN 0.402 8.596 8.190 0.006 0.000 0.476 49 G N 8.618 117.427 108.800 0.015 0.000 2.201 49 G HA2 -0.303 3.664 3.960 0.013 0.000 0.212 49 G HA3 -0.303 3.663 3.960 0.010 0.000 0.212 49 G C -0.731 174.176 174.900 0.011 0.000 0.994 49 G CA -0.510 44.597 45.100 0.012 0.000 0.644 49 G HN 0.635 8.936 8.290 0.019 0.000 0.508 50 D N 2.934 123.341 120.400 0.012 0.000 2.390 50 D HA -0.009 4.638 4.640 0.012 0.000 0.249 50 D C -0.660 175.647 176.300 0.012 0.000 1.144 50 D CA 0.793 54.800 54.000 0.012 0.000 0.880 50 D CB 0.511 41.319 40.800 0.013 0.000 1.182 50 D HN -0.459 7.862 8.370 0.012 0.057 0.451 51 E N 2.996 123.204 120.200 0.013 0.000 2.129 51 E HA 0.365 4.903 4.350 -0.001 -0.188 0.283 51 E C -0.480 176.132 176.600 0.020 0.000 1.080 51 E CA -0.132 56.273 56.400 0.009 0.000 0.867 51 E CB 0.217 29.922 29.700 0.009 0.000 1.056 51 E HN 0.315 8.683 8.360 0.014 0.000 0.404 52 I N 5.788 126.365 120.570 0.012 0.000 2.404 52 I HA 0.241 4.462 4.170 0.084 0.000 0.293 52 I C -1.140 174.977 176.117 -0.001 0.000 0.992 52 I CA -1.064 60.263 61.300 0.046 0.000 1.149 52 I CB 3.001 41.048 38.000 0.079 0.000 1.315 52 I HN 0.697 8.899 8.210 -0.012 0.000 0.446 53 I N 8.164 128.734 120.570 -0.001 0.000 2.337 53 I HA 0.075 4.224 4.170 -0.036 0.000 0.291 53 I C -0.689 175.365 176.117 -0.105 0.000 1.046 53 I CA 0.271 61.540 61.300 -0.051 0.000 1.324 53 I CB -0.684 37.283 38.000 -0.056 0.000 1.409 53 I HN 0.589 8.819 8.210 0.033 0.000 0.494 54 V N 2.659 122.520 119.914 -0.088 0.000 3.130 54 V HA 0.777 4.912 4.120 -0.112 -0.083 0.310 54 V C -2.756 173.295 176.094 -0.072 0.000 1.158 54 V CA -3.474 58.774 62.300 -0.087 0.000 1.029 54 V CB 3.447 35.220 31.823 -0.083 0.000 1.057 54 V HN 0.711 8.857 8.190 -0.073 0.000 0.436 55 Q N 0.721 120.459 119.800 -0.104 0.000 2.282 55 Q HA 0.502 4.825 4.340 -0.240 -0.127 0.260 55 Q C -1.114 174.890 176.000 0.006 0.000 0.964 55 Q CA -2.374 53.301 55.803 -0.213 0.000 0.880 55 Q CB 3.802 32.227 28.738 -0.521 0.000 1.286 55 Q HN 0.491 8.715 8.270 -0.076 0.000 0.445 56 A N 6.858 129.728 122.820 0.082 0.000 2.454 56 A HA 0.131 4.764 4.320 0.320 -0.122 0.260 56 A C -0.410 177.202 177.584 0.047 0.000 1.106 56 A CA 0.134 52.278 52.037 0.178 0.000 0.780 56 A CB 0.522 19.660 19.000 0.231 0.000 1.044 56 A HN 0.522 8.699 8.150 0.046 0.000 0.498 57 I N 4.073 124.660 120.570 0.028 0.000 2.405 57 I HA -0.225 3.933 4.170 -0.021 0.000 0.236 57 I C 0.198 176.304 176.117 -0.019 0.000 1.071 57 I CA 2.693 63.985 61.300 -0.013 0.000 1.398 57 I CB 0.620 38.606 38.000 -0.023 0.000 1.162 57 I HN 0.612 8.849 8.210 0.045 0.000 0.432 58 D N -0.889 119.487 120.400 -0.040 0.000 2.629 58 D HA 0.218 4.846 4.640 -0.019 0.000 0.250 58 D C -1.884 174.387 176.300 -0.048 0.000 1.126 58 D CA -0.549 53.429 54.000 -0.037 0.000 0.852 58 D CB 2.574 43.348 40.800 -0.043 0.000 1.335 58 D HN -0.421 7.910 8.370 -0.066 0.000 0.518 59 V N 2.122 122.023 119.914 -0.021 0.000 2.311 59 V HA 0.027 4.122 4.120 -0.042 0.000 0.275 59 V C -0.483 175.601 176.094 -0.018 0.000 1.022 59 V CA -0.687 61.601 62.300 -0.020 0.000 0.830 59 V CB 0.391 32.219 31.823 0.008 0.000 1.012 59 V HN 0.439 8.624 8.190 -0.007 0.000 0.452 60 R N 8.446 128.929 120.500 -0.028 0.000 2.247 60 R HA 0.462 4.794 4.340 -0.014 0.000 0.329 60 R C -1.329 174.964 176.300 -0.013 0.000 1.014 60 R CA -2.699 53.389 56.100 -0.019 0.000 0.907 60 R CB -0.050 30.235 30.300 -0.025 0.000 1.146 60 R HN -0.469 7.777 8.270 -0.042 0.000 0.499 61 P HA -0.257 4.162 4.420 -0.003 0.000 0.215 61 P C -0.143 177.155 177.300 -0.003 0.000 1.153 61 P CA 2.306 65.404 63.100 -0.003 0.000 0.853 61 P CB -0.025 31.674 31.700 -0.000 0.000 0.788 62 E N -3.938 116.259 120.200 -0.004 0.000 2.204 62 E HA -0.194 4.154 4.350 -0.002 0.000 0.195 62 E C 0.855 177.453 176.600 -0.004 0.000 0.990 62 E CA 2.004 58.401 56.400 -0.004 0.000 0.821 62 E CB -1.053 28.644 29.700 -0.005 0.000 0.750 62 E HN 0.323 8.680 8.360 -0.005 0.000 0.477 63 K N -2.624 117.773 120.400 -0.005 0.000 2.354 63 K HA 0.107 4.426 4.320 -0.000 0.000 0.194 63 K C 0.443 177.043 176.600 0.001 0.000 1.045 63 K CA -0.582 55.703 56.287 -0.003 0.000 1.026 63 K CB 1.421 33.916 32.500 -0.008 0.000 0.866 63 K HN -0.563 7.522 8.250 -0.008 0.160 0.530 64 R N -5.800 114.699 120.500 -0.002 0.000 3.977 64 R HA -0.494 3.846 4.340 -0.001 0.000 0.428 64 R C -1.546 174.756 176.300 0.003 0.000 1.079 64 R CA 2.408 58.508 56.100 0.002 0.000 1.269 64 R CB -1.863 28.441 30.300 0.007 0.000 1.856 64 R HN 0.340 8.495 8.270 -0.005 0.111 0.551 65 E N -4.168 116.027 120.200 -0.008 0.000 2.249 65 E HA 0.924 5.481 4.350 -0.009 -0.213 0.263 65 E C -1.036 175.504 176.600 -0.101 0.000 0.950 65 E CA -2.176 54.208 56.400 -0.026 0.000 0.827 65 E CB 4.007 33.716 29.700 0.014 0.000 1.220 65 E HN -0.644 7.604 8.360 -0.011 0.106 0.411 66 I N -0.235 120.199 120.570 -0.226 0.000 2.647 66 I HA 0.564 4.788 4.170 -0.218 -0.185 0.295 66 I C -1.483 174.251 176.117 -0.638 0.000 1.078 66 I CA -1.752 59.335 61.300 -0.356 0.000 1.048 66 I CB 4.056 41.867 38.000 -0.316 0.000 1.239 66 I HN -0.208 7.854 8.210 -0.247 0.000 0.421 67 D N 4.637 124.780 120.400 -0.427 0.000 2.308 67 D HA 0.434 4.967 4.640 -0.442 -0.158 0.251 67 D C -0.525 175.567 176.300 -0.346 0.000 1.127 67 D CA 0.437 54.208 54.000 -0.383 0.000 0.876 67 D CB 1.553 42.252 40.800 -0.167 0.000 1.176 67 D HN -0.198 8.013 8.370 -0.266 0.000 0.446 68 F N 2.507 122.443 119.950 -0.023 0.000 2.458 68 F HA 0.442 5.086 4.527 -0.011 -0.123 0.330 68 F C -0.910 174.888 175.800 -0.004 0.000 1.082 68 F CA -2.016 55.978 58.000 -0.010 0.000 0.995 68 F CB 2.821 41.822 39.000 0.002 0.000 1.170 68 F HN 0.276 8.440 8.300 -0.226 0.000 0.478 69 K N 0.146 120.668 120.400 0.203 0.000 2.397 69 K HA 0.325 4.722 4.320 0.128 0.000 0.253 69 K C -2.246 174.424 176.600 0.116 0.000 0.932 69 K CA -1.594 54.763 56.287 0.117 0.000 0.795 69 K CB 4.248 36.772 32.500 0.040 0.000 1.159 69 K HN 0.353 8.733 8.250 0.215 0.000 0.424 70 Y N 8.057 128.371 120.300 0.024 0.000 2.316 70 Y HA -0.017 4.540 4.550 0.012 0.000 0.331 70 Y C -1.248 174.660 175.900 0.014 0.000 1.083 70 Y CA 0.676 58.785 58.100 0.015 0.000 1.206 70 Y CB 1.614 40.082 38.460 0.014 0.000 1.195 70 Y HN 0.018 8.443 8.280 0.241 0.000 0.497 71 I N 1.649 121.947 120.570 -0.453 0.000 2.646 71 I HA 0.443 4.575 4.170 -0.063 0.000 0.299 71 I C -2.117 173.792 176.117 -0.347 0.000 1.036 71 I CA -3.971 57.184 61.300 -0.242 0.000 1.074 71 I CB 1.963 39.897 38.000 -0.110 0.000 1.258 71 I HN -0.195 7.552 8.210 -0.771 0.000 0.430 72 P HA -0.131 4.292 4.420 0.004 0.000 0.230 72 P C -0.336 176.935 177.300 -0.050 0.000 1.158 72 P CA 0.559 63.642 63.100 -0.028 0.000 0.769 72 P CB 0.477 32.199 31.700 0.037 0.000 0.807 73 L N -0.829 120.367 121.223 -0.046 0.000 2.384 73 L HA -0.045 4.279 4.340 -0.026 0.000 0.258 73 L C -0.719 176.122 176.870 -0.048 0.000 1.266 73 L CA -0.347 54.480 54.840 -0.021 0.000 1.162 73 L CB -0.803 41.281 42.059 0.043 0.000 1.375 73 L HN -0.442 7.707 8.230 -0.041 0.057 0.420 74 E N 0.000 120.159 120.200 -0.068 0.000 0.000 74 E HA 0.000 4.298 4.350 -0.087 0.000 0.000 74 E CA 0.000 56.358 56.400 -0.071 0.000 0.000 74 E CB 0.000 29.662 29.700 -0.063 0.000 0.000 74 E HN 0.000 8.300 8.360 -0.053 0.028 0.000