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 2k6d_1_B DATA FIRST_RESID 1 DATA SEQUENCE MQIFVKTLTG KTITLEVEPS DTIENVKAKI QDKEGIPPDQ QRLIFAGKQL DATA SEQUENCE EDGRTLSDYN IQKESTLHLV LRLRGC 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 4.460 4.480 -0.034 0.000 0.000 1 M C 0.000 176.248 176.300 -0.086 0.000 0.000 1 M CA 0.000 55.271 55.300 -0.049 0.000 0.000 1 M CB 0.000 32.575 32.600 -0.041 0.000 0.000 2 Q N 0.232 119.969 119.800 -0.104 0.000 2.230 2 Q HA 0.635 5.000 4.340 -0.223 -0.159 0.253 2 Q C -0.224 175.596 176.000 -0.300 0.000 0.919 2 Q CA -1.165 54.501 55.803 -0.228 0.000 0.908 2 Q CB 1.731 30.306 28.738 -0.270 0.000 1.245 2 Q HN 0.030 8.264 8.270 -0.060 0.000 0.437 3 I N -4.296 116.031 120.570 -0.403 0.000 2.797 3 I HA 1.025 5.371 4.170 -0.145 -0.263 0.307 3 I C -1.460 174.315 176.117 -0.570 0.000 1.033 3 I CA -2.501 58.610 61.300 -0.315 0.000 1.071 3 I CB 3.440 41.349 38.000 -0.153 0.000 1.255 3 I HN -0.413 7.570 8.210 -0.377 0.000 0.445 4 F N 0.005 119.958 119.950 0.006 0.000 2.520 4 F HA 0.911 5.751 4.527 -0.004 -0.315 0.322 4 F C -0.507 175.291 175.800 -0.004 0.000 1.103 4 F CA -2.168 55.830 58.000 -0.002 0.000 0.926 4 F CB 3.588 42.582 39.000 -0.011 0.000 1.154 4 F HN -0.416 8.017 8.300 0.222 0.000 0.453 5 V N 2.203 122.210 119.914 0.156 0.000 2.444 5 V HA 0.157 4.333 4.120 0.095 0.000 0.294 5 V C -1.033 175.122 176.094 0.102 0.000 1.022 5 V CA -1.115 61.245 62.300 0.099 0.000 0.850 5 V CB 1.827 33.684 31.823 0.057 0.000 0.992 5 V HN 0.003 8.277 8.190 0.140 0.000 0.426 6 K N 7.550 128.007 120.400 0.096 0.000 2.159 6 K HA 0.730 5.439 4.320 0.089 -0.336 0.266 6 K C 0.259 176.920 176.600 0.102 0.000 0.975 6 K CA -1.751 54.598 56.287 0.103 0.000 0.865 6 K CB 2.282 34.860 32.500 0.130 0.000 1.087 6 K HN -0.053 8.250 8.250 0.090 0.000 0.446 7 T N 1.353 115.952 114.554 0.075 0.000 3.204 7 T HA 0.034 4.417 4.350 0.056 0.000 0.312 7 T C 1.393 176.123 174.700 0.050 0.000 1.254 7 T CA -1.096 61.038 62.100 0.056 0.000 0.913 7 T CB 0.790 69.682 68.868 0.040 0.000 2.143 7 T HN -0.057 8.292 8.240 0.068 -0.067 0.569 8 L N -0.416 120.826 121.223 0.032 0.000 2.017 8 L HA -0.100 4.250 4.340 0.016 0.000 0.208 8 L C 1.349 178.231 176.870 0.020 0.000 1.073 8 L CA 2.734 57.587 54.840 0.020 0.000 0.745 8 L CB 0.015 42.082 42.059 0.013 0.000 0.894 8 L HN 0.187 8.434 8.230 0.028 0.000 0.432 9 T N -5.641 108.927 114.554 0.023 0.000 3.107 9 T HA 0.022 4.382 4.350 0.015 0.000 0.249 9 T C 0.622 175.340 174.700 0.029 0.000 1.096 9 T CA -0.399 61.713 62.100 0.021 0.000 1.012 9 T CB 0.433 69.310 68.868 0.016 0.000 0.977 9 T HN -0.354 7.901 8.240 0.025 0.000 0.527 10 G N 1.124 109.951 108.800 0.045 0.000 2.131 10 G HA2 -0.483 3.530 3.960 0.088 0.000 0.223 10 G HA3 -0.483 3.508 3.960 0.052 0.000 0.223 10 G C -0.973 173.957 174.900 0.049 0.000 0.990 10 G CA -0.345 44.791 45.100 0.059 0.000 0.671 10 G HN -0.476 7.723 8.290 0.045 0.118 0.521 11 K N -0.414 120.014 120.400 0.046 0.000 2.580 11 K HA -0.264 4.079 4.320 0.037 0.000 0.278 11 K C -1.065 175.574 176.600 0.065 0.000 0.960 11 K CA 1.097 57.411 56.287 0.046 0.000 0.988 11 K CB 0.779 33.305 32.500 0.043 0.000 0.887 11 K HN -0.650 7.626 8.250 0.043 0.000 0.509 12 T N 4.606 119.204 114.554 0.074 0.000 2.771 12 T HA 0.202 4.642 4.350 0.151 0.000 0.281 12 T C -0.872 173.924 174.700 0.161 0.000 0.982 12 T CA 0.290 62.470 62.100 0.134 0.000 0.978 12 T CB 0.775 69.708 68.868 0.109 0.000 0.930 12 T HN 0.017 8.293 8.240 0.061 0.000 0.447 13 I N 6.761 127.449 120.570 0.197 0.000 2.418 13 I HA 0.179 4.395 4.170 0.077 0.000 0.287 13 I C -1.623 174.499 176.117 0.007 0.000 1.008 13 I CA -0.913 60.444 61.300 0.095 0.000 1.104 13 I CB 2.705 40.733 38.000 0.046 0.000 1.264 13 I HN 0.384 8.750 8.210 0.260 0.000 0.438 14 T N 8.800 123.321 114.554 -0.056 0.000 2.795 14 T HA 0.462 4.614 4.350 -0.582 -0.151 0.282 14 T C -0.827 173.759 174.700 -0.190 0.000 0.980 14 T CA -0.324 61.624 62.100 -0.253 0.000 1.012 14 T CB 0.821 69.608 68.868 -0.134 0.000 0.936 14 T HN 0.224 8.466 8.240 0.003 0.000 0.457 15 L N 6.113 127.187 121.223 -0.248 0.000 2.370 15 L HA 0.358 4.632 4.340 -0.111 0.000 0.266 15 L C -1.989 174.793 176.870 -0.147 0.000 1.002 15 L CA -1.042 53.705 54.840 -0.155 0.000 0.818 15 L CB 3.215 45.195 42.059 -0.133 0.000 1.325 15 L HN -0.148 7.854 8.230 -0.380 0.000 0.418 16 E N 1.964 122.105 120.200 -0.098 0.000 2.134 16 E HA 0.143 4.437 4.350 -0.092 0.000 0.278 16 E C -0.934 175.624 176.600 -0.070 0.000 0.959 16 E CA -0.770 55.581 56.400 -0.080 0.000 0.783 16 E CB 0.571 30.237 29.700 -0.057 0.000 1.095 16 E HN 0.247 8.558 8.360 -0.082 0.000 0.399 17 V N 0.871 120.742 119.914 -0.071 0.000 3.160 17 V HA 0.527 4.716 4.120 -0.051 -0.100 0.310 17 V C -1.188 174.876 176.094 -0.050 0.000 1.181 17 V CA -2.385 59.879 62.300 -0.060 0.000 1.047 17 V CB 3.284 35.065 31.823 -0.070 0.000 1.068 17 V HN 0.068 8.212 8.190 -0.077 0.000 0.441 18 E N 0.330 120.505 120.200 -0.041 0.000 2.227 18 E HA 0.576 4.906 4.350 -0.034 0.000 0.268 18 E C -1.046 175.534 176.600 -0.033 0.000 0.907 18 E CA -3.567 52.813 56.400 -0.033 0.000 0.786 18 E CB 1.729 31.413 29.700 -0.026 0.000 1.191 18 E HN 0.169 8.872 8.360 -0.040 -0.367 0.411 19 P HA -0.179 4.221 4.420 -0.034 0.000 0.221 19 P C -0.430 176.858 177.300 -0.020 0.000 1.145 19 P CA 1.902 64.985 63.100 -0.027 0.000 0.795 19 P CB 0.167 31.853 31.700 -0.023 0.000 0.775 20 S N -6.285 109.405 115.700 -0.018 0.000 2.593 20 S HA -0.090 4.374 4.470 -0.010 0.000 0.217 20 S C 0.064 174.656 174.600 -0.013 0.000 0.966 20 S CA -0.381 57.811 58.200 -0.013 0.000 0.914 20 S CB -0.608 62.585 63.200 -0.012 0.000 0.776 20 S HN -0.014 8.242 8.310 -0.019 0.042 0.523 21 D N 4.666 125.054 120.400 -0.019 0.000 2.382 21 D HA 0.090 4.720 4.640 -0.017 0.000 0.245 21 D C -0.319 175.971 176.300 -0.016 0.000 1.120 21 D CA 1.152 55.140 54.000 -0.020 0.000 0.890 21 D CB 0.733 41.516 40.800 -0.028 0.000 1.201 21 D HN -0.202 7.965 8.370 -0.023 0.189 0.433 22 T N -4.097 110.450 114.554 -0.012 0.000 2.899 22 T HA 0.086 4.435 4.350 -0.001 0.000 0.284 22 T C 1.102 175.795 174.700 -0.012 0.000 1.004 22 T CA -1.592 60.504 62.100 -0.006 0.000 1.043 22 T CB 2.353 71.219 68.868 -0.002 0.000 1.013 22 T HN -0.224 8.009 8.240 -0.012 0.000 0.518 23 I N 1.302 121.867 120.570 -0.009 0.000 2.286 23 I HA -0.413 3.740 4.170 -0.028 0.000 0.248 23 I C 1.544 177.653 176.117 -0.014 0.000 1.115 23 I CA 1.957 63.246 61.300 -0.018 0.000 1.392 23 I CB -1.216 36.774 38.000 -0.015 0.000 1.065 23 I HN 0.746 8.956 8.210 0.001 0.000 0.418 24 E N -0.541 119.654 120.200 -0.007 0.000 2.110 24 E HA -0.470 3.876 4.350 -0.006 0.000 0.193 24 E C 1.684 178.278 176.600 -0.010 0.000 0.988 24 E CA 3.490 59.886 56.400 -0.006 0.000 0.804 24 E CB -0.374 29.325 29.700 -0.002 0.000 0.745 24 E HN 0.310 8.668 8.360 -0.003 0.000 0.458 25 N N -0.315 118.378 118.700 -0.012 0.000 2.142 25 N HA -0.216 4.517 4.740 -0.012 0.000 0.186 25 N C 2.336 177.834 175.510 -0.019 0.000 1.023 25 N CA 2.772 55.814 53.050 -0.014 0.000 0.852 25 N CB -0.146 38.331 38.487 -0.015 0.000 0.998 25 N HN -0.694 7.573 8.380 -0.011 0.106 0.424 26 V N 0.846 120.746 119.914 -0.024 0.000 2.343 26 V HA -0.571 3.528 4.120 -0.035 0.000 0.247 26 V C 1.656 177.736 176.094 -0.024 0.000 1.051 26 V CA 4.418 66.699 62.300 -0.031 0.000 1.036 26 V CB -0.209 31.590 31.823 -0.039 0.000 0.654 26 V HN -0.062 8.030 8.190 -0.024 0.084 0.451 27 K N -1.243 119.146 120.400 -0.018 0.000 2.097 27 K HA -0.374 3.939 4.320 -0.011 0.000 0.206 27 K C 2.313 178.907 176.600 -0.010 0.000 1.049 27 K CA 3.583 59.863 56.287 -0.012 0.000 0.933 27 K CB -0.439 32.057 32.500 -0.008 0.000 0.717 27 K HN 0.059 8.226 8.250 -0.018 0.073 0.442 28 A N -0.368 122.445 122.820 -0.011 0.000 1.933 28 A HA -0.215 4.101 4.320 -0.007 0.000 0.218 28 A C 2.048 179.625 177.584 -0.012 0.000 1.175 28 A CA 3.004 55.036 52.037 -0.010 0.000 0.628 28 A CB -0.649 18.346 19.000 -0.010 0.000 0.814 28 A HN -0.188 7.855 8.150 -0.012 0.100 0.444 29 K N -1.604 118.786 120.400 -0.017 0.000 2.097 29 K HA -0.289 4.020 4.320 -0.018 0.000 0.205 29 K C 2.527 179.116 176.600 -0.017 0.000 1.050 29 K CA 3.394 59.669 56.287 -0.020 0.000 0.938 29 K CB -0.073 32.410 32.500 -0.029 0.000 0.718 29 K HN -0.482 7.686 8.250 -0.019 0.070 0.442 30 I N -0.176 120.385 120.570 -0.015 0.000 2.252 30 I HA -0.539 3.625 4.170 -0.011 0.000 0.245 30 I C 1.406 177.520 176.117 -0.004 0.000 1.102 30 I CA 3.890 65.184 61.300 -0.009 0.000 1.385 30 I CB -0.288 37.708 38.000 -0.006 0.000 1.064 30 I HN -0.202 7.916 8.210 -0.017 0.082 0.414 31 Q N 1.204 121.002 119.800 -0.005 0.000 2.084 31 Q HA -0.414 4.039 4.340 -0.000 -0.113 0.202 31 Q C 2.467 178.466 176.000 -0.003 0.000 0.978 31 Q CA 3.409 59.211 55.803 -0.002 0.000 0.844 31 Q CB -0.275 28.461 28.738 -0.003 0.000 0.898 31 Q HN 0.138 8.325 8.270 -0.006 0.079 0.426 32 D N -0.770 119.626 120.400 -0.005 0.000 2.117 32 D HA -0.208 4.429 4.640 -0.004 0.000 0.197 32 D C 1.744 178.042 176.300 -0.004 0.000 0.987 32 D CA 2.657 56.654 54.000 -0.005 0.000 0.829 32 D CB -0.093 40.702 40.800 -0.008 0.000 0.961 32 D HN -0.410 7.956 8.370 -0.007 0.000 0.460 33 K N -2.738 117.659 120.400 -0.005 0.000 2.098 33 K HA -0.065 4.253 4.320 -0.003 0.000 0.203 33 K C 1.455 178.056 176.600 0.002 0.000 1.051 33 K CA 1.908 58.194 56.287 -0.003 0.000 0.957 33 K CB 1.021 33.519 32.500 -0.005 0.000 0.738 33 K HN -0.580 7.558 8.250 -0.006 0.109 0.447 34 E N -5.768 114.434 120.200 0.003 0.000 2.490 34 E HA 0.108 4.462 4.350 0.008 0.000 0.209 34 E C 0.569 177.172 176.600 0.006 0.000 0.971 34 E CA -0.488 55.916 56.400 0.006 0.000 0.988 34 E CB 2.108 31.814 29.700 0.010 0.000 1.029 34 E HN 0.045 8.297 8.360 0.001 0.109 0.496 35 G N -0.283 108.519 108.800 0.003 0.000 2.143 35 G HA2 -0.428 3.603 3.960 0.002 0.000 0.249 35 G HA3 -0.428 3.534 3.960 0.004 0.000 0.249 35 G C -0.547 174.356 174.900 0.004 0.000 0.981 35 G CA 0.600 45.702 45.100 0.003 0.000 0.665 35 G HN 0.042 8.227 8.290 0.002 0.106 0.528 36 I N 2.096 122.669 120.570 0.005 0.000 2.337 36 I HA 0.135 4.308 4.170 0.006 0.000 0.291 36 I C -1.770 174.349 176.117 0.004 0.000 1.046 36 I CA -3.210 58.093 61.300 0.005 0.000 1.324 36 I CB 0.343 38.348 38.000 0.008 0.000 1.409 36 I HN -0.477 7.683 8.210 0.005 0.053 0.494 37 P HA 0.095 4.516 4.420 0.001 0.000 0.264 37 P C -1.241 176.060 177.300 0.002 0.000 1.193 37 P CA -1.105 61.996 63.100 0.002 0.000 0.763 37 P CB -0.626 31.076 31.700 0.002 0.000 0.810 38 P HA -0.286 4.135 4.420 0.001 0.000 0.217 38 P C 0.990 178.291 177.300 0.002 0.000 1.148 38 P CA 2.445 65.545 63.100 0.001 0.000 0.834 38 P CB 0.030 31.730 31.700 -0.000 0.000 0.783 39 D N -5.442 114.960 120.400 0.003 0.000 2.312 39 D HA -0.161 4.481 4.640 0.004 0.000 0.211 39 D C 0.570 176.872 176.300 0.004 0.000 0.964 39 D CA 1.576 55.578 54.000 0.003 0.000 0.877 39 D CB -1.054 39.748 40.800 0.003 0.000 0.924 39 D HN 0.254 8.607 8.370 0.002 0.018 0.515 40 Q N -3.720 116.083 119.800 0.004 0.000 2.247 40 Q HA 0.165 4.508 4.340 0.005 0.000 0.204 40 Q C -1.087 174.917 176.000 0.007 0.000 0.872 40 Q CA -0.269 55.537 55.803 0.005 0.000 0.951 40 Q CB 1.039 29.780 28.738 0.005 0.000 1.099 40 Q HN -0.428 7.686 8.270 0.004 0.158 0.501 41 Q N -1.259 118.545 119.800 0.007 0.000 2.331 41 Q HA 0.223 4.570 4.340 0.011 0.000 0.267 41 Q C -1.547 174.457 176.000 0.007 0.000 1.006 41 Q CA -0.813 54.995 55.803 0.009 0.000 0.818 41 Q CB 2.626 31.368 28.738 0.008 0.000 1.276 41 Q HN -0.745 7.352 8.270 0.005 0.176 0.450 42 R N 3.830 124.336 120.500 0.010 0.000 2.343 42 R HA 0.269 4.612 4.340 0.005 0.000 0.320 42 R C -1.711 174.596 176.300 0.011 0.000 0.956 42 R CA -0.927 55.178 56.100 0.008 0.000 0.836 42 R CB 1.927 32.233 30.300 0.009 0.000 1.151 42 R HN 0.518 8.796 8.270 0.013 0.000 0.450 43 L N 3.181 124.404 121.223 0.000 0.000 2.289 43 L HA 0.179 4.533 4.340 0.023 0.000 0.285 43 L C -1.064 175.802 176.870 -0.007 0.000 1.049 43 L CA -0.735 54.106 54.840 0.001 0.000 0.804 43 L CB 1.396 43.441 42.059 -0.024 0.000 1.195 43 L HN 0.393 8.618 8.230 -0.007 0.000 0.428 44 I N 0.610 121.199 120.570 0.032 0.000 2.582 44 I HA 0.303 4.469 4.170 -0.007 0.000 0.292 44 I C -1.973 174.207 176.117 0.105 0.000 1.066 44 I CA -0.550 60.771 61.300 0.035 0.000 1.053 44 I CB 3.030 41.052 38.000 0.037 0.000 1.241 44 I HN 0.019 8.266 8.210 0.062 0.000 0.421 45 F N 6.620 126.514 119.950 -0.094 0.000 2.628 45 F HA 0.372 4.894 4.527 -0.007 0.000 0.309 45 F C -1.334 174.467 175.800 0.002 0.000 1.108 45 F CA -0.428 57.538 58.000 -0.056 0.000 0.971 45 F CB 4.414 43.352 39.000 -0.103 0.000 1.279 45 F HN -0.197 8.132 8.300 0.047 0.000 0.441 46 A N 5.151 127.868 122.820 -0.172 0.000 2.832 46 A HA -0.375 3.881 4.320 -0.106 0.000 0.280 46 A C 0.254 177.872 177.584 0.056 0.000 1.464 46 A CA 0.712 52.768 52.037 0.031 0.000 0.804 46 A CB -1.913 17.288 19.000 0.335 0.000 1.020 46 A HN 1.029 8.642 8.150 -0.895 0.000 0.563 47 G N -5.179 103.617 108.800 -0.006 0.000 2.257 47 G HA2 -0.383 3.574 3.960 -0.004 0.000 0.267 47 G HA3 -0.383 3.588 3.960 0.019 0.000 0.267 47 G C -0.530 174.402 174.900 0.054 0.000 0.984 47 G CA 0.126 45.236 45.100 0.017 0.000 0.626 47 G HN 0.345 8.559 8.290 -0.073 0.031 0.540 48 K N 1.899 122.360 120.400 0.102 0.000 2.206 48 K HA 0.191 4.570 4.320 0.097 0.000 0.264 48 K C -0.674 175.977 176.600 0.084 0.000 0.967 48 K CA -1.583 54.782 56.287 0.130 0.000 0.844 48 K CB 0.956 33.604 32.500 0.246 0.000 1.099 48 K HN -0.613 7.599 8.250 0.129 0.116 0.441 49 Q N 3.923 123.761 119.800 0.063 0.000 2.239 49 Q HA -0.284 4.057 4.340 0.001 0.000 0.286 49 Q C -0.119 175.882 176.000 0.000 0.000 1.102 49 Q CA 0.666 56.483 55.803 0.024 0.000 0.936 49 Q CB -0.174 28.584 28.738 0.032 0.000 1.127 49 Q HN 0.357 8.667 8.270 0.067 0.000 0.380 50 L N 6.645 127.788 121.223 -0.133 0.000 2.455 50 L HA -0.198 3.841 4.340 -0.501 0.000 0.272 50 L C 0.283 177.126 176.870 -0.045 0.000 1.174 50 L CA 0.499 55.167 54.840 -0.288 0.000 0.869 50 L CB -0.374 41.437 42.059 -0.413 0.000 1.130 50 L HN -0.221 7.938 8.230 -0.118 0.000 0.474 51 E N 3.758 124.016 120.200 0.097 0.000 2.242 51 E HA 0.137 4.523 4.350 0.060 0.000 0.275 51 E C 0.631 177.280 176.600 0.080 0.000 1.002 51 E CA -0.901 55.560 56.400 0.101 0.000 0.841 51 E CB 1.474 31.258 29.700 0.140 0.000 1.109 51 E HN -0.272 8.243 8.360 0.258 0.000 0.394 52 D N 2.671 123.100 120.400 0.049 0.000 2.264 52 D HA -0.108 4.548 4.640 0.026 0.000 0.208 52 D C 1.124 177.449 176.300 0.042 0.000 0.966 52 D CA 1.951 55.971 54.000 0.035 0.000 0.864 52 D CB -0.178 40.635 40.800 0.021 0.000 0.933 52 D HN 0.348 8.743 8.370 0.043 0.000 0.499 53 G N -3.046 105.785 108.800 0.052 0.000 3.189 53 G HA2 0.020 3.999 3.960 0.032 0.000 0.225 53 G HA3 0.020 4.002 3.960 0.036 0.000 0.225 53 G C -0.494 174.439 174.900 0.054 0.000 1.159 53 G CA -0.286 44.839 45.100 0.043 0.000 0.763 53 G HN 0.116 8.403 8.290 0.060 0.039 0.549 54 R N 0.222 120.780 120.500 0.095 0.000 2.828 54 R HA 0.464 4.838 4.340 0.057 0.000 0.264 54 R C -0.967 175.414 176.300 0.134 0.000 1.022 54 R CA -1.820 54.350 56.100 0.117 0.000 1.021 54 R CB 3.161 33.584 30.300 0.205 0.000 1.163 54 R HN -0.776 7.491 8.270 0.112 0.071 0.494 55 T N -3.556 111.061 114.554 0.105 0.000 2.948 55 T HA 0.377 4.770 4.350 0.071 0.000 0.285 55 T C 0.866 175.657 174.700 0.153 0.000 1.019 55 T CA -2.580 59.573 62.100 0.087 0.000 1.013 55 T CB 3.241 72.127 68.868 0.030 0.000 1.117 55 T HN -0.193 8.377 8.240 0.057 -0.297 0.533 56 L N 0.472 121.741 121.223 0.077 0.000 2.046 56 L HA -0.307 4.081 4.340 0.080 0.000 0.208 56 L C 1.783 178.686 176.870 0.055 0.000 1.077 56 L CA 3.548 58.417 54.840 0.048 0.000 0.747 56 L CB -0.436 41.593 42.059 -0.049 0.000 0.896 56 L HN 0.793 9.043 8.230 0.034 0.000 0.432 57 S N -2.437 113.274 115.700 0.018 0.000 2.399 57 S HA -0.355 4.112 4.470 -0.005 0.000 0.231 57 S C 2.163 176.753 174.600 -0.016 0.000 1.022 57 S CA 2.950 61.150 58.200 -0.001 0.000 0.983 57 S CB -0.517 62.676 63.200 -0.012 0.000 0.803 57 S HN 0.107 8.424 8.310 0.011 0.000 0.480 58 D N 1.840 122.214 120.400 -0.043 0.000 2.218 58 D HA -0.208 4.343 4.640 -0.149 0.000 0.204 58 D C 0.978 177.094 176.300 -0.306 0.000 0.976 58 D CA 2.690 56.575 54.000 -0.191 0.000 0.853 58 D CB -0.230 40.398 40.800 -0.288 0.000 0.939 58 D HN -0.436 7.803 8.370 -0.000 0.131 0.481 59 Y N -3.992 116.303 120.300 -0.008 0.000 2.493 59 Y HA -0.114 4.469 4.550 0.054 0.000 0.275 59 Y C -1.002 174.916 175.900 0.031 0.000 1.183 59 Y CA -0.396 57.719 58.100 0.026 0.000 1.258 59 Y CB -0.714 37.761 38.460 0.025 0.000 1.108 59 Y HN -0.767 7.466 8.280 0.157 0.141 0.521 60 N N -3.265 115.489 118.700 0.091 0.000 2.721 60 N HA -0.463 4.298 4.740 0.035 0.000 0.249 60 N C -1.146 174.401 175.510 0.062 0.000 1.072 60 N CA 1.279 54.371 53.050 0.070 0.000 0.710 60 N CB -1.795 36.745 38.487 0.088 0.000 0.993 60 N HN -0.302 7.895 8.380 0.041 0.208 0.547 61 I N -0.618 119.924 120.570 -0.047 0.000 2.396 61 I HA -0.249 3.798 4.170 -0.204 0.000 0.289 61 I C -0.459 175.595 176.117 -0.104 0.000 1.056 61 I CA 0.937 62.095 61.300 -0.237 0.000 1.365 61 I CB -0.232 37.423 38.000 -0.575 0.000 1.407 61 I HN -0.725 7.447 8.210 -0.027 0.022 0.509 62 Q N 7.127 126.911 119.800 -0.027 0.000 2.240 62 Q HA 0.339 4.675 4.340 -0.008 0.000 0.260 62 Q C -0.645 175.363 176.000 0.013 0.000 1.018 62 Q CA -2.333 53.475 55.803 0.008 0.000 0.898 62 Q CB 2.542 31.308 28.738 0.046 0.000 1.301 62 Q HN -0.124 8.160 8.270 0.023 0.000 0.469 63 K N -0.944 119.468 120.400 0.019 0.000 2.527 63 K HA -0.280 4.044 4.320 0.007 0.000 0.278 63 K C 0.386 177.032 176.600 0.076 0.000 0.981 63 K CA 1.980 58.284 56.287 0.029 0.000 1.009 63 K CB -0.387 32.129 32.500 0.026 0.000 0.895 63 K HN 0.328 8.587 8.250 0.016 0.000 0.493 64 E N -2.421 117.844 120.200 0.108 0.000 3.070 64 E HA -0.437 4.223 4.350 0.341 -0.105 0.285 64 E C -1.044 175.722 176.600 0.276 0.000 0.972 64 E CA 1.092 57.636 56.400 0.239 0.000 0.915 64 E CB -1.576 28.245 29.700 0.200 0.000 1.466 64 E HN 0.305 8.702 8.360 0.063 0.000 0.432 65 S N -1.287 114.538 115.700 0.209 0.000 2.580 65 S HA 0.070 4.728 4.470 0.314 0.000 0.274 65 S C -0.900 173.934 174.600 0.390 0.000 1.329 65 S CA 1.434 59.808 58.200 0.290 0.000 1.036 65 S CB 1.306 64.598 63.200 0.153 0.000 0.919 65 S HN -0.611 7.725 8.310 0.118 0.045 0.515 66 T N 4.491 119.312 114.554 0.444 0.000 2.824 66 T HA 0.231 5.011 4.350 0.412 -0.183 0.282 66 T C -0.778 174.086 174.700 0.273 0.000 0.993 66 T CA -0.567 61.738 62.100 0.340 0.000 0.967 66 T CB 2.012 70.951 68.868 0.117 0.000 0.960 66 T HN -0.064 8.422 8.240 0.410 0.000 0.441 67 L N 4.157 125.518 121.223 0.230 0.000 2.416 67 L HA 0.315 4.780 4.340 0.209 0.000 0.263 67 L C -1.085 175.766 176.870 -0.031 0.000 1.065 67 L CA -0.999 53.952 54.840 0.184 0.000 0.798 67 L CB 1.403 43.604 42.059 0.238 0.000 1.267 67 L HN 0.568 8.928 8.230 0.216 0.000 0.467 68 H N -1.177 117.924 119.070 0.053 0.000 2.495 68 H HA 0.403 4.976 4.556 0.029 0.000 0.348 68 H C -2.029 173.312 175.328 0.022 0.000 1.113 68 H CA -0.569 55.491 56.048 0.020 0.000 1.195 68 H CB 3.560 33.310 29.762 -0.020 0.000 1.521 68 H HN -0.324 8.045 8.280 0.149 0.000 0.509 69 L N 3.693 125.034 121.223 0.195 0.000 2.376 69 L HA 0.402 4.791 4.340 0.081 0.000 0.258 69 L C -2.459 174.453 176.870 0.071 0.000 1.013 69 L CA -1.077 53.824 54.840 0.101 0.000 0.822 69 L CB 3.783 45.888 42.059 0.077 0.000 1.388 69 L HN -0.365 8.018 8.230 0.255 0.000 0.413 70 V N 0.159 120.096 119.914 0.038 0.000 2.994 70 V HA 0.179 4.311 4.120 0.018 0.000 0.318 70 V C -0.022 176.084 176.094 0.020 0.000 1.085 70 V CA -1.144 61.168 62.300 0.020 0.000 0.998 70 V CB 1.236 33.062 31.823 0.004 0.000 1.063 70 V HN 0.139 8.349 8.190 0.035 0.000 0.447 71 L N 2.102 123.333 121.223 0.014 0.000 1.946 71 L HA -0.028 4.322 4.340 0.017 0.000 0.213 71 L C -0.319 176.557 176.870 0.009 0.000 1.149 71 L CA 2.738 57.586 54.840 0.013 0.000 0.910 71 L CB 0.402 42.467 42.059 0.011 0.000 0.939 71 L HN 0.122 8.358 8.230 0.010 0.000 0.501 72 R N -2.708 117.796 120.500 0.006 0.000 2.100 72 R HA 0.034 4.463 4.340 0.003 -0.087 0.166 72 R C -0.253 176.049 176.300 0.003 0.000 1.102 72 R CA 0.454 56.557 56.100 0.004 0.000 0.697 72 R CB -1.070 29.233 30.300 0.005 0.000 1.383 72 R HN -0.001 8.272 8.270 0.005 0.000 0.312 73 L N -0.372 120.851 121.223 0.001 0.000 2.408 73 L HA 0.097 4.438 4.340 0.001 0.000 0.215 73 L C 1.277 178.147 176.870 -0.000 0.000 1.081 73 L CA 1.481 56.321 54.840 0.001 0.000 0.840 73 L CB 0.097 42.156 42.059 -0.000 0.000 1.002 73 L HN -0.096 8.134 8.230 0.001 0.000 0.468 74 R N -1.381 119.118 120.500 -0.001 0.000 3.275 74 R HA 0.154 4.493 4.340 -0.001 0.000 0.154 74 R C 0.848 177.147 176.300 -0.001 0.000 0.843 74 R CA 0.749 56.848 56.100 -0.001 0.000 1.027 74 R CB 1.305 31.604 30.300 -0.003 0.000 1.423 74 R HN -0.057 8.212 8.270 -0.001 0.000 0.530 75 G N 0.217 109.016 108.800 -0.001 0.000 5.253 75 G HA2 0.105 4.066 3.960 0.001 0.000 0.238 75 G HA3 0.105 4.065 3.960 -0.001 0.000 0.238 75 G C -1.183 173.717 174.900 -0.000 0.000 0.867 75 G CA -0.126 44.974 45.100 -0.000 0.000 0.717 75 G HN 0.056 8.344 8.290 -0.002 0.000 0.405 76 C N 0.000 119.300 119.300 0.000 0.000 2.653 76 C HA 0.000 4.462 4.460 0.003 0.000 0.325 76 C CA 0.000 59.019 59.018 0.002 0.000 1.963 76 C CB 0.000 27.742 27.740 0.004 0.000 2.134 76 C HN 0.000 8.230 8.230 0.001 0.000 0.568