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 1rwu_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKTKLNELLE FPTPFTYKVM GQALPELVDQ VVEVVQRHAP GDYTPTVKPS DATA SEQUENCE SKGNYHSVSI TINATHIEQV ETLYEELGKI DIVRMVL 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 4.471 4.480 -0.016 0.000 0.227 1 M C 0.000 176.276 176.300 -0.041 0.000 1.140 1 M CA 0.000 55.288 55.300 -0.021 0.000 0.988 1 M CB 0.000 32.584 32.600 -0.028 0.000 1.302 2 K N 2.656 123.028 120.400 -0.048 0.000 2.756 2 K HA 0.274 4.633 4.320 -0.082 -0.088 0.218 2 K C -1.114 175.448 176.600 -0.063 0.000 1.057 2 K CA 0.355 56.607 56.287 -0.057 0.000 1.056 2 K CB 0.422 32.909 32.500 -0.022 0.000 1.235 2 K HN 0.279 8.507 8.250 -0.038 0.000 0.547 3 T N -1.194 113.296 114.554 -0.107 0.000 3.004 3 T HA 0.069 4.394 4.350 -0.041 0.000 0.266 3 T C 0.525 175.190 174.700 -0.058 0.000 0.986 3 T CA -0.709 61.348 62.100 -0.072 0.000 0.902 3 T CB 1.355 70.180 68.868 -0.072 0.000 1.118 3 T HN 0.857 8.987 8.240 -0.183 0.000 0.522 4 K N 0.032 120.381 120.400 -0.085 0.000 3.096 4 K HA -0.325 4.064 4.320 0.115 0.000 0.266 4 K C -1.806 174.859 176.600 0.109 0.000 1.043 4 K CA 1.466 57.777 56.287 0.041 0.000 0.758 4 K CB -1.761 30.766 32.500 0.045 0.000 1.260 4 K HN 0.048 8.202 8.250 -0.159 0.000 0.481 5 L N -4.716 116.561 121.223 0.090 0.000 1.492 5 L HA 0.068 4.630 4.340 0.189 -0.108 0.135 5 L C 0.063 177.048 176.870 0.192 0.000 1.363 5 L CA 1.908 56.837 54.840 0.149 0.000 1.164 5 L CB 1.121 43.210 42.059 0.050 0.000 2.427 5 L HN -0.332 7.801 8.230 -0.152 0.007 0.476 6 N N -1.991 116.724 118.700 0.024 0.000 2.332 6 N HA 0.068 4.901 4.740 0.155 0.000 0.190 6 N C -1.451 174.018 175.510 -0.068 0.000 1.117 6 N CA 0.919 54.010 53.050 0.068 0.000 0.883 6 N CB 3.106 41.626 38.487 0.055 0.000 1.089 6 N HN -0.569 7.769 8.380 -0.071 0.000 0.480 7 E N -3.695 116.223 120.200 -0.470 0.000 2.363 7 E HA 0.322 4.512 4.350 -0.268 0.000 0.281 7 E C -2.325 173.903 176.600 -0.620 0.000 0.953 7 E CA -0.742 55.387 56.400 -0.452 0.000 0.778 7 E CB 3.411 33.035 29.700 -0.127 0.000 1.220 7 E HN -0.717 7.354 8.360 -0.482 0.000 0.431 8 L N 2.857 123.866 121.223 -0.358 0.000 1.665 8 L HA 0.307 4.688 4.340 -0.118 -0.112 0.152 8 L C -0.580 176.325 176.870 0.058 0.000 1.320 8 L CA 1.847 56.617 54.840 -0.116 0.000 1.147 8 L CB 1.442 43.478 42.059 -0.038 0.000 2.398 8 L HN 0.501 8.654 8.230 -0.128 0.000 0.483 9 L N -4.601 116.725 121.223 0.172 0.000 2.509 9 L HA 0.186 4.592 4.340 0.109 0.000 0.222 9 L C 0.218 177.197 176.870 0.182 0.000 1.123 9 L CA 0.394 55.328 54.840 0.158 0.000 0.856 9 L CB 0.459 42.622 42.059 0.173 0.000 0.985 9 L HN -0.470 7.945 8.230 0.308 0.000 0.456 10 E N -2.420 117.885 120.200 0.173 0.000 2.271 10 E HA -0.443 4.188 4.350 0.117 -0.210 0.223 10 E C -1.801 174.930 176.600 0.218 0.000 1.223 10 E CA 0.999 57.489 56.400 0.149 0.000 0.704 10 E CB -1.516 28.244 29.700 0.101 0.000 1.194 10 E HN -0.548 8.069 8.360 0.163 -0.159 0.375 11 F N 0.307 120.294 119.950 0.061 0.000 2.612 11 F HA 0.378 4.919 4.527 0.024 0.000 0.332 11 F C -2.271 173.543 175.800 0.022 0.000 1.167 11 F CA -2.880 55.140 58.000 0.033 0.000 0.970 11 F CB 2.498 41.511 39.000 0.023 0.000 1.234 11 F HN -0.287 8.109 8.300 0.305 0.087 0.453 12 P HA 0.085 4.630 4.420 -0.008 -0.129 0.269 12 P C -1.636 175.587 177.300 -0.128 0.000 1.263 12 P CA -0.155 62.874 63.100 -0.120 0.000 0.813 12 P CB -0.463 31.146 31.700 -0.153 0.000 0.868 13 T N 6.144 120.627 114.554 -0.119 0.000 2.888 13 T HA 0.405 4.696 4.350 -0.097 0.000 0.284 13 T C -1.963 172.450 174.700 -0.478 0.000 1.017 13 T CA -3.280 58.666 62.100 -0.255 0.000 1.022 13 T CB 1.409 70.074 68.868 -0.338 0.000 1.013 13 T HN -0.086 8.102 8.240 -0.087 0.000 0.465 14 P HA 0.130 4.559 4.420 -0.159 -0.104 0.269 14 P C -1.548 175.578 177.300 -0.290 0.000 1.252 14 P CA -0.038 62.931 63.100 -0.218 0.000 0.780 14 P CB -0.505 31.148 31.700 -0.077 0.000 0.829 15 F N 7.487 127.414 119.950 -0.038 0.000 2.313 15 F HA 0.098 4.706 4.527 0.134 0.000 0.369 15 F C -0.707 175.203 175.800 0.184 0.000 1.109 15 F CA -1.837 56.185 58.000 0.035 0.000 1.132 15 F CB 0.490 39.324 39.000 -0.278 0.000 1.291 15 F HN 1.032 9.209 8.300 -0.021 0.110 0.496 16 T N 8.385 123.178 114.554 0.399 0.000 2.978 16 T HA -0.080 4.409 4.350 0.232 0.000 0.278 16 T C -1.098 173.826 174.700 0.373 0.000 0.945 16 T CA 0.817 63.091 62.100 0.290 0.000 1.070 16 T CB -0.864 68.096 68.868 0.153 0.000 0.948 16 T HN 0.313 8.748 8.240 0.325 0.000 0.617 17 Y N 6.425 126.760 120.300 0.058 0.000 2.528 17 Y HA 0.120 4.664 4.550 -0.009 0.000 0.335 17 Y C -1.404 174.498 175.900 0.002 0.000 1.093 17 Y CA -1.514 56.590 58.100 0.007 0.000 1.134 17 Y CB 3.773 42.222 38.460 -0.018 0.000 1.253 17 Y HN -0.190 8.344 8.280 0.423 0.000 0.478 18 K N 1.333 121.756 120.400 0.038 0.000 2.616 18 K HA 0.273 4.777 4.320 0.067 -0.143 0.241 18 K C -1.083 175.522 176.600 0.009 0.000 0.961 18 K CA -0.943 55.361 56.287 0.029 0.000 0.942 18 K CB 2.465 34.960 32.500 -0.007 0.000 1.153 18 K HN 0.153 8.432 8.250 -0.089 -0.082 0.452 19 V N 6.641 126.587 119.914 0.053 0.000 2.364 19 V HA -0.024 4.307 4.120 0.025 -0.197 0.252 19 V C -0.575 175.534 176.094 0.026 0.000 1.075 19 V CA 0.379 62.713 62.300 0.057 0.000 1.033 19 V CB -0.475 31.420 31.823 0.120 0.000 1.116 19 V HN 0.248 8.486 8.190 0.081 0.000 0.488 20 M N 7.140 126.745 119.600 0.008 0.000 2.318 20 M HA 0.222 4.671 4.480 -0.052 0.000 0.347 20 M C -0.344 175.902 176.300 -0.091 0.000 1.175 20 M CA -0.124 55.165 55.300 -0.018 0.000 1.075 20 M CB 2.050 34.696 32.600 0.077 0.000 1.614 20 M HN -0.143 8.145 8.290 -0.003 0.000 0.456 21 G N -0.819 107.711 108.800 -0.450 0.000 2.452 21 G HA2 0.051 3.826 3.960 -0.308 0.000 0.224 21 G HA3 0.051 4.007 3.960 -0.188 -0.109 0.224 21 G C -2.482 171.867 174.900 -0.919 0.000 1.208 21 G CA 0.335 45.122 45.100 -0.522 0.000 0.946 21 G HN -0.040 7.861 8.290 -0.648 0.000 0.481 22 Q N 1.307 120.899 119.800 -0.347 0.000 2.354 22 Q HA -0.019 4.309 4.340 -0.196 -0.106 0.244 22 Q C -0.300 175.627 176.000 -0.122 0.000 0.969 22 Q CA -0.351 55.339 55.803 -0.187 0.000 0.885 22 Q CB 2.029 30.755 28.738 -0.020 0.000 1.241 22 Q HN -0.253 7.922 8.270 -0.160 0.000 0.461 23 A N 4.860 127.672 122.820 -0.014 0.000 2.444 23 A HA -0.108 4.242 4.320 0.049 0.000 0.287 23 A C -1.317 176.272 177.584 0.008 0.000 1.195 23 A CA 0.433 52.504 52.037 0.057 0.000 0.858 23 A CB -0.169 18.962 19.000 0.218 0.000 1.117 23 A HN 0.629 8.674 8.150 0.020 0.118 0.521 24 L N 4.550 125.762 121.223 -0.018 0.000 2.313 24 L HA 0.425 4.761 4.340 -0.007 0.000 0.283 24 L C 0.255 177.111 176.870 -0.024 0.000 1.013 24 L CA -3.270 51.561 54.840 -0.015 0.000 0.816 24 L CB 1.361 43.412 42.059 -0.014 0.000 1.236 24 L HN -0.093 8.120 8.230 -0.028 0.000 0.419 25 P HA -0.056 4.343 4.420 -0.036 0.000 0.220 25 P C 0.744 178.034 177.300 -0.017 0.000 1.152 25 P CA 1.665 64.751 63.100 -0.023 0.000 0.812 25 P CB 0.380 32.071 31.700 -0.016 0.000 0.792 26 E N -2.644 117.549 120.200 -0.011 0.000 2.502 26 E HA -0.032 4.508 4.350 -0.005 -0.193 0.194 26 E C 1.316 177.914 176.600 -0.003 0.000 1.062 26 E CA -0.015 56.381 56.400 -0.006 0.000 0.867 26 E CB -0.627 29.070 29.700 -0.005 0.000 0.888 26 E HN 0.316 8.650 8.360 -0.010 0.020 0.510 27 L N 0.213 121.433 121.223 -0.006 0.000 1.989 27 L HA -0.298 4.046 4.340 0.007 0.000 0.211 27 L C 1.590 178.467 176.870 0.012 0.000 1.071 27 L CA 3.469 58.311 54.840 0.003 0.000 0.749 27 L CB 0.041 42.099 42.059 -0.003 0.000 0.890 27 L HN -0.690 7.344 8.230 -0.012 0.189 0.431 28 V N -5.967 113.950 119.914 0.005 0.000 2.490 28 V HA -0.518 3.617 4.120 0.026 0.000 0.250 28 V C 1.342 177.447 176.094 0.018 0.000 1.061 28 V CA 3.704 66.012 62.300 0.014 0.000 1.064 28 V CB -0.503 31.321 31.823 0.001 0.000 0.670 28 V HN -0.291 7.895 8.190 -0.007 0.000 0.461 29 D N 0.378 120.785 120.400 0.010 0.000 2.097 29 D HA -0.314 4.333 4.640 0.012 0.000 0.197 29 D C 2.237 178.548 176.300 0.019 0.000 0.984 29 D CA 3.841 57.848 54.000 0.012 0.000 0.826 29 D CB -0.275 40.528 40.800 0.004 0.000 0.973 29 D HN -0.187 8.082 8.370 0.004 0.104 0.460 30 Q N 0.184 119.995 119.800 0.017 0.000 2.172 30 Q HA -0.185 4.167 4.340 0.020 0.000 0.200 30 Q C 2.620 178.642 176.000 0.036 0.000 0.964 30 Q CA 2.667 58.483 55.803 0.021 0.000 0.855 30 Q CB -0.189 28.554 28.738 0.010 0.000 0.918 30 Q HN -0.023 8.275 8.270 0.012 -0.020 0.444 31 V N 1.318 121.257 119.914 0.042 0.000 2.261 31 V HA -0.533 3.622 4.120 0.059 0.000 0.246 31 V C 1.631 177.773 176.094 0.080 0.000 1.047 31 V CA 5.076 67.413 62.300 0.061 0.000 1.015 31 V CB -0.010 31.852 31.823 0.066 0.000 0.642 31 V HN 0.358 8.569 8.190 0.035 0.000 0.446 32 V N -0.832 119.128 119.914 0.076 0.000 2.548 32 V HA -0.333 3.965 4.120 0.137 -0.095 0.249 32 V C 1.888 178.029 176.094 0.079 0.000 1.055 32 V CA 3.020 65.375 62.300 0.092 0.000 1.065 32 V CB -0.559 31.300 31.823 0.060 0.000 0.681 32 V HN -0.503 7.723 8.190 0.059 0.000 0.462 33 E N 0.592 120.825 120.200 0.056 0.000 2.046 33 E HA -0.280 4.092 4.350 0.037 0.000 0.190 33 E C 2.279 178.916 176.600 0.061 0.000 0.982 33 E CA 3.509 59.936 56.400 0.045 0.000 0.800 33 E CB 0.136 29.853 29.700 0.029 0.000 0.756 33 E HN -0.477 7.895 8.360 0.049 0.018 0.449 34 V N 0.606 120.567 119.914 0.079 0.000 2.591 34 V HA -0.208 4.007 4.120 0.159 0.000 0.249 34 V C 1.511 177.710 176.094 0.174 0.000 1.053 34 V CA 2.393 64.775 62.300 0.137 0.000 1.068 34 V CB -0.366 31.515 31.823 0.097 0.000 0.689 34 V HN 0.318 8.434 8.190 0.065 0.114 0.462 35 V N 0.263 120.248 119.914 0.117 0.000 2.591 35 V HA -0.323 3.840 4.120 0.071 0.000 0.249 35 V C 1.476 177.657 176.094 0.144 0.000 1.053 35 V CA 3.193 65.556 62.300 0.105 0.000 1.068 35 V CB -0.520 31.362 31.823 0.098 0.000 0.689 35 V HN -0.257 7.994 8.190 0.102 0.000 0.462 36 Q N 0.119 120.002 119.800 0.137 0.000 2.096 36 Q HA -0.084 4.650 4.340 0.152 -0.303 0.197 36 Q C 2.146 178.177 176.000 0.052 0.000 0.964 36 Q CA 2.549 58.419 55.803 0.112 0.000 0.838 36 Q CB 0.061 28.848 28.738 0.081 0.000 0.906 36 Q HN -0.564 7.779 8.270 0.122 0.000 0.444 37 R N -2.640 117.866 120.500 0.011 0.000 2.120 37 R HA -0.264 4.022 4.340 -0.091 0.000 0.234 37 R C 1.932 178.106 176.300 -0.211 0.000 1.123 37 R CA 2.545 58.578 56.100 -0.112 0.000 0.975 37 R CB 0.120 30.321 30.300 -0.164 0.000 0.866 37 R HN -0.574 7.719 8.270 0.038 0.000 0.446 38 H N -4.656 114.421 119.070 0.013 0.000 2.439 38 H HA 0.074 4.635 4.556 0.008 0.000 0.299 38 H C -0.455 174.883 175.328 0.016 0.000 1.033 38 H CA 1.806 57.859 56.048 0.009 0.000 1.348 38 H CB 2.453 32.213 29.762 -0.004 0.000 1.449 38 H HN -0.765 7.573 8.280 0.134 0.023 0.544 39 A N -0.347 122.558 122.820 0.141 0.000 2.374 39 A HA 0.471 4.840 4.320 0.082 0.000 0.317 39 A C -3.129 174.521 177.584 0.110 0.000 1.094 39 A CA -2.877 49.216 52.037 0.093 0.000 0.765 39 A CB 1.341 20.366 19.000 0.040 0.000 1.268 39 A HN -0.191 7.943 8.150 0.154 0.109 0.438 40 P HA -0.020 4.445 4.420 0.075 0.000 0.271 40 P C -0.171 177.238 177.300 0.182 0.000 1.216 40 P CA -0.027 63.132 63.100 0.098 0.000 0.776 40 P CB 0.543 32.275 31.700 0.054 0.000 0.881 41 G N 0.672 109.549 108.800 0.128 0.000 2.712 41 G HA2 -0.263 3.684 3.960 -0.022 0.000 0.686 41 G HA3 -0.263 3.757 3.960 0.101 0.000 0.686 41 G C -2.419 172.521 174.900 0.067 0.000 1.181 41 G CA -0.614 44.528 45.100 0.068 0.000 0.762 41 G HN -0.227 8.110 8.290 0.078 0.000 0.641 42 D N 0.884 121.192 120.400 -0.153 0.000 2.210 42 D HA 0.162 4.854 4.640 0.086 0.000 0.249 42 D C -0.709 175.384 176.300 -0.345 0.000 1.078 42 D CA -0.019 53.927 54.000 -0.090 0.000 0.875 42 D CB 1.668 42.417 40.800 -0.084 0.000 1.175 42 D HN 0.028 8.272 8.370 -0.210 0.000 0.440 43 Y N -0.245 120.066 120.300 0.019 0.000 2.605 43 Y HA 0.173 4.736 4.550 0.021 0.000 0.343 43 Y C -1.707 174.207 175.900 0.023 0.000 1.036 43 Y CA -1.059 57.055 58.100 0.023 0.000 1.065 43 Y CB 4.226 42.704 38.460 0.031 0.000 1.288 43 Y HN 0.064 8.497 8.280 0.254 0.000 0.481 44 T N -2.578 112.084 114.554 0.180 0.000 2.883 44 T HA 0.373 4.782 4.350 0.098 0.000 0.301 44 T C -2.283 172.480 174.700 0.106 0.000 1.158 44 T CA -3.119 59.044 62.100 0.106 0.000 1.007 44 T CB 1.792 70.691 68.868 0.053 0.000 1.186 44 T HN -0.019 8.350 8.240 0.213 0.000 0.499 45 P HA 0.433 5.078 4.420 0.089 -0.172 0.301 45 P C -1.231 176.099 177.300 0.049 0.000 1.348 45 P CA -1.302 61.841 63.100 0.071 0.000 0.826 45 P CB 0.371 32.107 31.700 0.060 0.000 0.945 46 T N 8.077 122.664 114.554 0.055 0.000 2.855 46 T HA -0.020 4.347 4.350 0.030 0.000 0.290 46 T C -0.223 174.501 174.700 0.040 0.000 0.941 46 T CA 1.090 63.215 62.100 0.042 0.000 1.030 46 T CB 0.100 68.997 68.868 0.049 0.000 0.935 46 T HN 0.642 8.826 8.240 0.069 0.097 0.564 47 V N 8.963 128.887 119.914 0.018 0.000 2.686 47 V HA -0.168 4.120 4.120 0.055 -0.136 0.295 47 V C -0.964 175.179 176.094 0.081 0.000 1.055 47 V CA -0.291 62.024 62.300 0.025 0.000 1.050 47 V CB 1.359 33.128 31.823 -0.089 0.000 0.984 47 V HN 0.170 8.359 8.190 -0.001 0.000 0.482 48 K N 7.550 128.065 120.400 0.191 0.000 2.502 48 K HA 0.502 4.926 4.320 0.172 0.000 0.257 48 K C -2.690 174.085 176.600 0.292 0.000 0.938 48 K CA -3.298 53.112 56.287 0.204 0.000 0.819 48 K CB 3.263 35.833 32.500 0.115 0.000 1.333 48 K HN 0.156 8.440 8.250 0.222 0.099 0.434 49 P HA 0.162 4.366 4.420 -0.361 0.000 0.271 49 P C -0.961 176.327 177.300 -0.020 0.000 1.380 49 P CA 0.379 63.471 63.100 -0.014 0.000 0.992 49 P CB -0.221 31.510 31.700 0.051 0.000 1.230 50 S N 3.473 119.158 115.700 -0.024 0.000 2.371 50 S HA -0.071 4.422 4.470 0.037 0.000 0.219 50 S C 0.729 175.330 174.600 0.001 0.000 1.040 50 S CA 1.605 59.830 58.200 0.041 0.000 0.958 50 S CB 0.911 64.201 63.200 0.150 0.000 0.860 50 S HN 0.384 8.641 8.310 -0.089 0.000 0.487 51 S N -2.412 113.284 115.700 -0.006 0.000 3.186 51 S HA 0.122 4.557 4.470 -0.058 0.000 0.253 51 S C -0.885 173.684 174.600 -0.053 0.000 1.071 51 S CA 0.590 58.757 58.200 -0.055 0.000 0.796 51 S CB 1.481 64.598 63.200 -0.139 0.000 0.818 51 S HN -0.171 8.161 8.310 0.036 0.000 0.498 52 K N -0.911 119.457 120.400 -0.052 0.000 2.507 52 K HA 0.212 4.506 4.320 -0.045 0.000 0.284 52 K C -0.368 176.165 176.600 -0.112 0.000 1.038 52 K CA -0.630 55.626 56.287 -0.051 0.000 0.903 52 K CB 2.654 35.151 32.500 -0.005 0.000 1.531 52 K HN -0.838 7.400 8.250 -0.020 0.000 0.430 53 G N -0.148 108.638 108.800 -0.023 0.000 2.443 53 G HA2 -0.195 3.826 3.960 0.103 0.000 0.219 53 G HA3 -0.195 3.829 3.960 0.106 0.000 0.219 53 G C 0.078 175.050 174.900 0.120 0.000 1.131 53 G CA 1.174 46.315 45.100 0.068 0.000 0.775 53 G HN 0.145 8.439 8.290 0.006 0.000 0.547 54 N N -0.874 117.876 118.700 0.083 0.000 2.270 54 N HA -0.122 4.683 4.740 0.109 0.000 0.181 54 N C -1.210 174.382 175.510 0.136 0.000 1.016 54 N CA 1.446 54.561 53.050 0.109 0.000 0.870 54 N CB 0.671 39.213 38.487 0.092 0.000 0.979 54 N HN -0.021 8.368 8.380 0.057 0.025 0.431 55 Y N -1.252 119.027 120.300 -0.036 0.000 2.328 55 Y HA 0.230 4.898 4.550 0.026 -0.102 0.337 55 Y C -1.748 174.067 175.900 -0.142 0.000 0.966 55 Y CA -0.370 57.708 58.100 -0.038 0.000 1.136 55 Y CB 1.566 39.996 38.460 -0.051 0.000 1.170 55 Y HN -0.467 7.794 8.280 0.127 0.095 0.470 56 H N 7.979 126.862 119.070 -0.312 0.000 2.717 56 H HA 0.451 5.017 4.556 0.017 0.000 0.366 56 H C -1.395 173.811 175.328 -0.204 0.000 1.132 56 H CA -1.040 54.931 56.048 -0.130 0.000 1.180 56 H CB 4.743 34.456 29.762 -0.082 0.000 1.678 56 H HN 0.455 8.472 8.280 -0.439 0.000 0.537 57 S N 3.465 119.219 115.700 0.090 0.000 2.474 57 S HA 0.282 4.749 4.470 -0.005 0.000 0.321 57 S C -1.327 173.321 174.600 0.080 0.000 1.080 57 S CA -0.531 57.706 58.200 0.062 0.000 1.106 57 S CB 0.803 64.072 63.200 0.114 0.000 0.984 57 S HN 0.127 8.535 8.310 0.162 0.000 0.464 58 V N 0.804 120.749 119.914 0.051 0.000 2.769 58 V HA 0.704 5.027 4.120 0.062 -0.166 0.312 58 V C -1.654 174.476 176.094 0.061 0.000 1.058 58 V CA -3.565 58.767 62.300 0.055 0.000 0.952 58 V CB 2.668 34.515 31.823 0.039 0.000 1.019 58 V HN 0.293 8.404 8.190 0.030 0.097 0.445 59 S N 3.372 119.112 115.700 0.067 0.000 2.434 59 S HA 0.247 4.880 4.470 0.079 -0.115 0.318 59 S C -0.928 173.732 174.600 0.100 0.000 1.062 59 S CA -1.002 57.246 58.200 0.080 0.000 1.116 59 S CB 0.262 63.505 63.200 0.071 0.000 0.977 59 S HN 0.210 8.476 8.310 0.062 0.081 0.480 60 I N 7.924 128.568 120.570 0.123 0.000 2.365 60 I HA 0.222 4.655 4.170 0.122 -0.190 0.291 60 I C -1.763 174.441 176.117 0.145 0.000 1.004 60 I CA -1.753 59.626 61.300 0.130 0.000 1.311 60 I CB 2.544 40.618 38.000 0.124 0.000 1.401 60 I HN 0.290 8.502 8.210 0.132 0.077 0.491 61 T N 11.274 125.923 114.554 0.159 0.000 2.799 61 T HA 0.235 4.667 4.350 0.137 0.000 0.286 61 T C -1.145 173.520 174.700 -0.058 0.000 0.973 61 T CA 0.240 62.433 62.100 0.155 0.000 1.035 61 T CB 0.886 69.935 68.868 0.301 0.000 0.932 61 T HN -0.282 8.068 8.240 0.183 0.000 0.469 62 I N 3.720 124.152 120.570 -0.230 0.000 2.656 62 I HA 0.211 3.780 4.170 -1.002 0.000 0.292 62 I C -2.086 173.786 176.117 -0.408 0.000 1.144 62 I CA -1.010 59.975 61.300 -0.525 0.000 1.038 62 I CB 4.721 42.556 38.000 -0.276 0.000 1.244 62 I HN -0.217 7.955 8.210 -0.063 0.000 0.420 63 N N 5.559 123.912 118.700 -0.579 0.000 2.908 63 N HA 0.127 4.995 4.740 -0.175 -0.233 0.316 63 N C -1.198 174.288 175.510 -0.041 0.000 1.619 63 N CA -1.834 51.080 53.050 -0.226 0.000 1.045 63 N CB -0.685 37.705 38.487 -0.162 0.000 1.357 63 N HN 0.364 8.196 8.380 -0.914 0.000 0.501 64 A N 1.312 124.220 122.820 0.147 0.000 2.488 64 A HA -0.063 4.315 4.320 0.098 0.000 0.249 64 A C 1.168 178.898 177.584 0.244 0.000 1.083 64 A CA -0.082 52.071 52.037 0.193 0.000 0.768 64 A CB 0.604 19.708 19.000 0.173 0.000 1.017 64 A HN -0.479 7.809 8.150 0.322 0.055 0.496 65 T N 0.373 115.031 114.554 0.172 0.000 3.113 65 T HA -0.275 4.328 4.350 0.132 -0.174 0.263 65 T C -0.387 174.491 174.700 0.297 0.000 1.143 65 T CA 2.388 64.594 62.100 0.177 0.000 1.090 65 T CB -0.075 68.863 68.868 0.117 0.000 0.922 65 T HN 0.260 8.662 8.240 0.138 -0.080 0.521 66 H N -0.251 118.929 119.070 0.182 0.000 2.797 66 H HA 0.157 4.812 4.556 0.165 0.000 0.372 66 H C -0.497 174.961 175.328 0.216 0.000 1.168 66 H CA -2.186 53.960 56.048 0.163 0.000 1.163 66 H CB 4.385 34.198 29.762 0.085 0.000 1.778 66 H HN -1.098 7.400 8.280 0.328 -0.021 0.551 67 I N 3.239 123.558 120.570 -0.418 0.000 2.163 67 I HA -0.307 4.002 4.170 0.231 0.000 0.240 67 I C 1.317 177.187 176.117 -0.412 0.000 1.081 67 I CA 3.137 64.307 61.300 -0.217 0.000 1.353 67 I CB -0.510 37.363 38.000 -0.211 0.000 1.054 67 I HN 0.474 8.220 8.210 -0.772 0.000 0.407 68 E N -2.105 117.760 120.200 -0.559 0.000 2.418 68 E HA -0.179 4.268 4.350 -0.181 -0.205 0.197 68 E C 2.223 178.750 176.600 -0.122 0.000 1.026 68 E CA 2.566 58.840 56.400 -0.210 0.000 0.862 68 E CB -0.534 29.149 29.700 -0.028 0.000 0.799 68 E HN 0.119 7.780 8.360 -1.165 0.000 0.518 69 Q N 0.327 120.086 119.800 -0.068 0.000 2.050 69 Q HA -0.300 3.997 4.340 -0.073 0.000 0.202 69 Q C 1.918 177.750 176.000 -0.280 0.000 0.980 69 Q CA 3.217 58.966 55.803 -0.090 0.000 0.840 69 Q CB 0.026 28.790 28.738 0.044 0.000 0.898 69 Q HN -0.383 7.683 8.270 -0.085 0.153 0.424 70 V N -1.116 118.513 119.914 -0.474 0.000 2.594 70 V HA -0.425 3.378 4.120 -0.530 0.000 0.253 70 V C 1.465 177.310 176.094 -0.414 0.000 1.069 70 V CA 3.659 65.555 62.300 -0.673 0.000 1.082 70 V CB -0.054 30.864 31.823 -1.509 0.000 0.680 70 V HN -0.383 7.480 8.190 -0.546 0.000 0.469 71 E N -1.464 118.578 120.200 -0.264 0.000 2.028 71 E HA -0.278 4.129 4.350 0.094 0.000 0.191 71 E C 2.078 178.677 176.600 -0.003 0.000 0.988 71 E CA 3.915 60.297 56.400 -0.029 0.000 0.799 71 E CB -0.405 29.276 29.700 -0.031 0.000 0.755 71 E HN -0.542 7.495 8.360 -0.310 0.136 0.447 72 T N 0.730 115.219 114.554 -0.108 0.000 2.788 72 T HA -0.290 3.998 4.350 -0.104 0.000 0.268 72 T C 1.707 176.295 174.700 -0.186 0.000 1.044 72 T CA 3.842 65.854 62.100 -0.146 0.000 1.139 72 T CB -0.327 68.424 68.868 -0.195 0.000 0.867 72 T HN -0.538 7.619 8.240 -0.138 0.000 0.454 73 L N 2.071 123.156 121.223 -0.231 0.000 2.083 73 L HA -0.254 4.095 4.340 -0.171 -0.112 0.209 73 L C 1.839 178.675 176.870 -0.057 0.000 1.083 73 L CA 3.974 58.712 54.840 -0.170 0.000 0.752 73 L CB -0.859 41.084 42.059 -0.194 0.000 0.899 73 L HN -0.275 7.784 8.230 -0.268 0.010 0.433 74 Y N -0.450 119.778 120.300 -0.120 0.000 2.145 74 Y HA -0.514 4.020 4.550 -0.027 0.000 0.286 74 Y C 1.455 177.338 175.900 -0.028 0.000 1.145 74 Y CA 3.054 61.128 58.100 -0.043 0.000 1.148 74 Y CB -0.433 38.028 38.460 0.002 0.000 0.981 74 Y HN -0.387 7.836 8.280 0.060 0.092 0.507 75 E N -0.341 119.489 120.200 -0.617 0.000 2.110 75 E HA -0.408 3.360 4.350 -0.969 0.000 0.193 75 E C 1.562 177.966 176.600 -0.326 0.000 0.988 75 E CA 2.961 58.986 56.400 -0.624 0.000 0.804 75 E CB -0.362 29.140 29.700 -0.330 0.000 0.745 75 E HN -0.640 7.552 8.360 -0.279 0.000 0.458 76 E N -2.411 117.673 120.200 -0.193 0.000 2.077 76 E HA -0.231 4.071 4.350 -0.081 0.000 0.193 76 E C 2.171 178.723 176.600 -0.080 0.000 0.989 76 E CA 2.981 59.324 56.400 -0.095 0.000 0.800 76 E CB 0.314 29.993 29.700 -0.035 0.000 0.746 76 E HN -0.321 7.835 8.360 -0.182 0.094 0.452 77 L N -5.367 115.811 121.223 -0.076 0.000 2.270 77 L HA 0.142 4.472 4.340 -0.016 0.000 0.210 77 L C 1.063 177.902 176.870 -0.051 0.000 1.104 77 L CA 1.743 56.565 54.840 -0.029 0.000 0.804 77 L CB 0.581 42.654 42.059 0.025 0.000 0.937 77 L HN -0.591 7.586 8.230 -0.088 0.000 0.450 78 G N -0.531 108.184 108.800 -0.143 0.000 4.464 78 G HA2 0.251 4.187 3.960 -0.041 0.000 0.297 78 G HA3 0.251 4.123 3.960 -0.146 0.000 0.297 78 G C -2.056 172.731 174.900 -0.189 0.000 1.342 78 G CA -0.212 44.806 45.100 -0.136 0.000 1.335 78 G HN 0.381 8.339 8.290 -0.247 0.184 0.609 79 K N -0.864 119.462 120.400 -0.122 0.000 2.358 79 K HA 0.016 4.261 4.320 -0.125 0.000 0.200 79 K C 0.412 176.980 176.600 -0.054 0.000 1.030 79 K CA -1.370 54.856 56.287 -0.100 0.000 1.097 79 K CB -0.551 31.897 32.500 -0.087 0.000 0.862 79 K HN -0.687 7.452 8.250 -0.090 0.057 0.534 80 I N 1.492 122.040 120.570 -0.038 0.000 2.892 80 I HA -0.244 3.916 4.170 -0.016 0.000 0.287 80 I C 0.785 176.896 176.117 -0.010 0.000 1.205 80 I CA 0.743 62.032 61.300 -0.018 0.000 1.409 80 I CB 0.680 38.674 38.000 -0.010 0.000 1.367 80 I HN -0.669 7.456 8.210 -0.042 0.060 0.597 81 D N 1.714 122.112 120.400 -0.003 0.000 2.350 81 D HA -0.168 4.472 4.640 0.001 0.000 0.216 81 D C -0.593 175.715 176.300 0.014 0.000 0.968 81 D CA 1.695 55.698 54.000 0.004 0.000 0.894 81 D CB -0.051 40.752 40.800 0.005 0.000 0.909 81 D HN 0.113 8.481 8.370 -0.003 0.000 0.520 82 I N -1.213 119.368 120.570 0.017 0.000 3.276 82 I HA -0.076 4.115 4.170 0.035 0.000 0.306 82 I C -0.074 176.068 176.117 0.042 0.000 1.060 82 I CA -1.991 59.328 61.300 0.031 0.000 1.133 82 I CB 0.476 38.493 38.000 0.028 0.000 1.473 82 I HN -0.788 7.370 8.210 0.011 0.059 0.649 83 V N 4.198 124.151 119.914 0.066 0.000 2.434 83 V HA -0.156 4.013 4.120 0.083 0.000 0.281 83 V C -0.975 175.166 176.094 0.077 0.000 1.005 83 V CA 1.053 63.407 62.300 0.091 0.000 1.089 83 V CB -1.132 30.781 31.823 0.149 0.000 0.978 83 V HN 0.166 8.400 8.190 0.074 0.000 0.474 84 R N 5.519 126.071 120.500 0.087 0.000 2.599 84 R HA 0.373 4.757 4.340 0.073 0.000 0.295 84 R C -1.929 174.495 176.300 0.207 0.000 0.963 84 R CA -1.296 54.871 56.100 0.113 0.000 0.883 84 R CB 2.597 32.946 30.300 0.081 0.000 1.171 84 R HN -0.026 8.297 8.270 0.089 0.000 0.450 85 M N 2.328 122.052 119.600 0.207 0.000 2.644 85 M HA 0.235 4.836 4.480 0.201 0.000 0.273 85 M C -2.394 173.869 176.300 -0.061 0.000 1.253 85 M CA -0.338 55.036 55.300 0.124 0.000 0.852 85 M CB 4.879 37.522 32.600 0.070 0.000 1.708 85 M HN 0.098 8.479 8.290 0.153 0.000 0.471 86 V N -0.210 119.455 119.914 -0.414 0.000 3.049 86 V HA 0.471 4.598 4.120 -0.201 -0.127 0.309 86 V C -1.904 173.960 176.094 -0.383 0.000 1.148 86 V CA -2.056 59.982 62.300 -0.438 0.000 0.990 86 V CB 3.262 34.548 31.823 -0.895 0.000 1.039 86 V HN -0.098 7.813 8.190 -0.465 0.000 0.430 87 L N 0.000 121.028 121.223 -0.325 0.000 2.949 87 L HA 0.000 4.160 4.340 -0.301 0.000 0.249 87 L CA 0.000 54.614 54.840 -0.377 0.000 0.813 87 L CB 0.000 41.919 42.059 -0.234 0.000 0.961 87 L HN 0.000 8.056 8.230 -0.230 0.036 0.502