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 1msh_1_B DATA FIRST_RESID 1 DATA SEQUENCE ASVATELRCQ CLQTLQGIHP KNIQSVNVKS PGPHCAQTEV IATLKNGRKA DATA SEQUENCE CLNPASPIVK KIIEKMLNSD KS 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 A HA 0.000 4.320 4.320 -0.000 0.000 0.000 1 A C 0.000 177.583 177.584 -0.001 0.000 0.000 1 A CA 0.000 52.037 52.037 -0.000 0.000 0.000 1 A CB 0.000 19.000 19.000 -0.000 0.000 0.000 2 S N 2.141 117.840 115.700 -0.002 0.000 2.611 2 S HA 0.326 4.794 4.470 -0.003 0.000 0.268 2 S C -1.463 173.134 174.600 -0.004 0.000 1.156 2 S CA -0.521 57.677 58.200 -0.003 0.000 0.817 2 S CB 1.050 64.249 63.200 -0.003 0.000 1.122 2 S HN -0.140 8.169 8.310 -0.001 0.000 0.466 3 V N 1.632 121.542 119.914 -0.007 0.000 2.612 3 V HA 0.173 4.288 4.120 -0.007 0.000 0.301 3 V C -0.344 175.742 176.094 -0.013 0.000 1.046 3 V CA -0.385 61.910 62.300 -0.009 0.000 0.946 3 V CB 1.088 32.904 31.823 -0.011 0.000 1.003 3 V HN 0.083 8.269 8.190 -0.007 0.000 0.459 4 A N 5.517 128.328 122.820 -0.015 0.000 2.305 4 A HA 0.311 4.619 4.320 -0.020 0.000 0.322 4 A C -0.272 177.287 177.584 -0.041 0.000 1.187 4 A CA -0.665 51.359 52.037 -0.021 0.000 0.825 4 A CB 0.731 19.724 19.000 -0.012 0.000 1.164 4 A HN 0.040 8.183 8.150 -0.012 0.000 0.498 5 T N 0.040 114.560 114.554 -0.057 0.000 2.754 5 T HA -0.007 4.297 4.350 -0.076 0.000 0.286 5 T C -0.314 174.284 174.700 -0.171 0.000 0.997 5 T CA -0.564 61.482 62.100 -0.090 0.000 0.982 5 T CB 1.126 69.947 68.868 -0.079 0.000 1.027 5 T HN -0.166 8.047 8.240 -0.046 0.000 0.529 6 E N 0.172 120.226 120.200 -0.243 0.000 2.349 6 E HA 0.214 4.190 4.350 -0.623 0.000 0.201 6 E C -1.297 174.821 176.600 -0.804 0.000 1.087 6 E CA -0.268 55.807 56.400 -0.542 0.000 1.128 6 E CB -0.420 29.084 29.700 -0.326 0.000 1.188 6 E HN 0.378 8.633 8.360 -0.175 0.000 0.445 7 L N -4.564 116.401 121.223 -0.431 0.000 2.769 7 L HA 0.318 4.578 4.340 -0.134 0.000 0.175 7 L C 1.128 177.967 176.870 -0.052 0.000 1.099 7 L CA -0.160 54.568 54.840 -0.187 0.000 0.876 7 L CB 1.053 43.064 42.059 -0.080 0.000 1.498 7 L HN -0.785 7.174 8.230 -0.294 0.095 0.499 8 R N -3.488 116.981 120.500 -0.050 0.000 1.207 8 R HA -0.538 3.794 4.340 -0.013 0.000 0.017 8 R C -0.269 176.042 176.300 0.018 0.000 0.961 8 R CA 2.631 58.730 56.100 -0.002 0.000 1.977 8 R CB -1.227 29.094 30.300 0.035 0.000 0.138 8 R HN -0.357 7.867 8.270 -0.077 0.000 0.729 9 C N -3.080 116.245 119.300 0.043 0.000 0.168 9 C HA -0.267 4.220 4.460 0.045 0.000 0.017 9 C C 0.102 175.106 174.990 0.023 0.000 0.171 9 C CA 1.033 60.073 59.018 0.037 0.000 0.499 9 C CB -1.267 26.492 27.740 0.031 0.000 3.212 9 C HN 0.240 8.464 8.230 0.071 0.049 1.118 10 Q N -0.432 119.378 119.800 0.017 0.000 2.142 10 Q HA 0.078 4.424 4.340 0.011 0.000 0.216 10 Q C 0.735 176.741 176.000 0.010 0.000 0.708 10 Q CA -0.038 55.772 55.803 0.012 0.000 0.879 10 Q CB 2.888 31.633 28.738 0.012 0.000 1.261 10 Q HN 0.249 8.529 8.270 0.018 0.000 0.452 11 C N 0.355 119.661 119.300 0.010 0.000 2.348 11 C HA -0.186 4.279 4.460 0.008 0.000 0.391 11 C C 1.163 176.157 174.990 0.007 0.000 1.463 11 C CA 0.441 59.464 59.018 0.008 0.000 1.550 11 C CB -0.608 27.137 27.740 0.009 0.000 2.539 11 C HN 0.064 8.302 8.230 0.012 0.000 0.588 12 L N 2.945 124.172 121.223 0.006 0.000 1.982 12 L HA -0.101 4.242 4.340 0.005 0.000 0.206 12 L C 1.002 177.875 176.870 0.005 0.000 1.078 12 L CA 1.754 56.598 54.840 0.006 0.000 0.749 12 L CB 0.293 42.356 42.059 0.007 0.000 0.894 12 L HN 0.161 8.395 8.230 0.007 0.000 0.436 13 Q N -6.336 113.467 119.800 0.006 0.000 2.392 13 Q HA 0.141 4.484 4.340 0.005 0.000 0.246 13 Q C -1.825 174.179 176.000 0.006 0.000 0.705 13 Q CA -0.517 55.289 55.803 0.005 0.000 1.040 13 Q CB 1.397 30.138 28.738 0.004 0.000 1.404 13 Q HN -0.108 8.166 8.270 0.006 0.000 0.359 14 T N -5.445 109.113 114.554 0.006 0.000 1.396 14 T HA -0.497 4.040 4.350 0.007 -0.183 0.668 14 T C 0.100 174.804 174.700 0.008 0.000 0.967 14 T CA 1.145 63.249 62.100 0.007 0.000 3.555 14 T CB -0.930 67.942 68.868 0.006 0.000 1.989 14 T HN -0.255 7.989 8.240 0.006 0.000 0.356 15 L N 4.972 126.200 121.223 0.009 0.000 2.475 15 L HA -0.007 4.339 4.340 0.010 0.000 0.253 15 L C 0.207 177.083 176.870 0.011 0.000 1.198 15 L CA 0.035 54.881 54.840 0.011 0.000 0.814 15 L CB 0.985 43.053 42.059 0.014 0.000 1.134 15 L HN 0.825 8.959 8.230 0.009 0.102 0.478 16 Q N 0.161 119.968 119.800 0.012 0.000 2.901 16 Q HA 0.010 4.355 4.340 0.010 0.000 0.265 16 Q C -0.386 175.623 176.000 0.015 0.000 1.263 16 Q CA -0.759 55.050 55.803 0.011 0.000 1.088 16 Q CB -0.435 28.309 28.738 0.010 0.000 1.339 16 Q HN 0.335 8.612 8.270 0.013 0.000 0.546 17 G N 1.461 110.270 108.800 0.014 0.000 2.487 17 G HA2 -0.267 3.700 3.960 0.012 0.000 0.243 17 G HA3 -0.267 3.702 3.960 0.015 0.000 0.243 17 G C -0.645 174.272 174.900 0.029 0.000 0.918 17 G CA 0.254 45.364 45.100 0.017 0.000 1.260 17 G HN -0.373 7.877 8.290 0.012 0.047 0.408 18 I N 0.685 121.276 120.570 0.035 0.000 3.468 18 I HA 0.082 4.291 4.170 0.065 0.000 0.276 18 I C -1.637 174.538 176.117 0.097 0.000 1.182 18 I CA -1.457 59.882 61.300 0.065 0.000 0.881 18 I CB 0.605 38.645 38.000 0.065 0.000 1.609 18 I HN -0.342 7.883 8.210 0.025 0.000 0.780 19 H N 0.927 119.998 119.070 0.001 0.000 2.487 19 H HA 0.287 4.843 4.556 0.001 0.000 0.333 19 H C -1.157 174.171 175.328 0.001 0.000 1.114 19 H CA -1.877 54.172 56.048 0.001 0.000 1.310 19 H CB 0.342 30.105 29.762 0.001 0.000 1.462 19 H HN 0.065 8.495 8.280 0.251 0.000 0.516 20 P HA -0.018 4.236 4.420 -0.277 0.000 0.320 20 P C 0.399 177.260 177.300 -0.732 0.000 1.421 20 P CA 0.250 63.068 63.100 -0.471 0.000 0.868 20 P CB 0.824 32.372 31.700 -0.253 0.000 2.140 21 K N -4.038 116.120 120.400 -0.404 0.000 6.211 21 K HA -0.422 3.833 4.320 -0.110 0.000 0.464 21 K C 0.555 177.099 176.600 -0.094 0.000 0.365 21 K CA 2.672 58.837 56.287 -0.202 0.000 1.948 21 K CB -1.489 30.944 32.500 -0.113 0.000 0.668 21 K HN 0.470 8.555 8.250 -0.275 0.000 0.711 22 N N -2.803 115.839 118.700 -0.097 0.000 2.420 22 N HA -0.069 4.664 4.740 -0.012 0.000 0.185 22 N C -0.004 175.478 175.510 -0.046 0.000 1.033 22 N CA 0.905 53.937 53.050 -0.030 0.000 0.879 22 N CB 0.986 39.481 38.487 0.013 0.000 1.071 22 N HN 0.024 8.182 8.380 -0.183 0.111 0.437 23 I N 0.850 121.378 120.570 -0.070 0.000 3.136 23 I HA -0.385 3.884 4.170 -0.034 -0.120 0.298 23 I C -0.225 175.861 176.117 -0.051 0.000 1.232 23 I CA 1.625 62.891 61.300 -0.056 0.000 1.379 23 I CB -1.225 36.730 38.000 -0.075 0.000 1.411 23 I HN -0.344 7.807 8.210 -0.098 0.000 0.532 24 Q N 7.627 127.407 119.800 -0.032 0.000 2.378 24 Q HA 0.089 4.410 4.340 -0.032 0.000 0.216 24 Q C -0.355 175.632 176.000 -0.021 0.000 0.892 24 Q CA 0.510 56.297 55.803 -0.026 0.000 0.931 24 Q CB 2.147 30.874 28.738 -0.018 0.000 1.086 24 Q HN 0.234 8.489 8.270 -0.025 0.000 0.528 25 S N -3.711 111.978 115.700 -0.019 0.000 2.703 25 S HA 0.136 4.596 4.470 -0.015 0.000 0.273 25 S C -2.491 172.102 174.600 -0.012 0.000 1.178 25 S CA -0.650 57.541 58.200 -0.014 0.000 0.838 25 S CB 2.492 65.686 63.200 -0.010 0.000 1.178 25 S HN -0.271 8.027 8.310 -0.019 0.000 0.494 26 V N -0.749 119.160 119.914 -0.009 0.000 3.225 26 V HA 0.427 4.743 4.120 -0.006 -0.199 0.293 26 V C -2.272 173.819 176.094 -0.004 0.000 1.405 26 V CA -1.428 60.868 62.300 -0.006 0.000 1.038 26 V CB 3.815 35.634 31.823 -0.007 0.000 1.123 26 V HN 0.142 8.327 8.190 -0.008 0.000 0.447 27 N N 5.151 123.850 118.700 -0.002 0.000 2.269 27 N HA 0.335 5.074 4.740 -0.002 0.000 0.304 27 N C -2.317 173.193 175.510 -0.000 0.000 1.072 27 N CA -1.121 51.928 53.050 -0.001 0.000 0.802 27 N CB 2.790 41.277 38.487 0.000 0.000 1.348 27 N HN 0.685 8.925 8.380 -0.002 0.138 0.484 28 V N 1.954 121.868 119.914 -0.000 0.000 2.447 28 V HA 0.360 4.631 4.120 0.001 -0.151 0.292 28 V C -1.258 174.837 176.094 0.001 0.000 1.021 28 V CA -2.467 59.834 62.300 0.000 0.000 0.850 28 V CB 1.312 33.135 31.823 -0.000 0.000 1.005 28 V HN 0.195 8.384 8.190 -0.001 0.000 0.426 29 K N 8.427 128.828 120.400 0.002 0.000 2.258 29 K HA 0.370 4.691 4.320 0.000 0.000 0.236 29 K C -2.031 174.571 176.600 0.002 0.000 1.008 29 K CA -1.507 54.781 56.287 0.002 0.000 0.869 29 K CB 3.851 36.352 32.500 0.003 0.000 1.171 29 K HN 0.006 8.128 8.250 0.003 0.129 0.447 30 S N -1.078 114.622 115.700 0.001 0.000 2.766 30 S HA 0.439 4.910 4.470 0.002 0.000 0.307 30 S C -1.730 172.871 174.600 0.002 0.000 1.121 30 S CA -3.075 55.126 58.200 0.001 0.000 0.980 30 S CB 0.191 63.391 63.200 -0.001 0.000 1.159 30 S HN 0.034 8.344 8.310 -0.001 0.000 0.546 31 P HA 0.178 4.799 4.420 0.008 -0.196 0.279 31 P C -1.041 176.256 177.300 -0.005 0.000 1.282 31 P CA -0.448 62.654 63.100 0.003 0.000 0.788 31 P CB 0.783 32.487 31.700 0.006 0.000 1.139 32 G N -2.024 106.770 108.800 -0.010 0.000 3.979 32 G HA2 -0.004 3.943 3.960 -0.021 0.000 0.113 32 G HA3 -0.004 3.938 3.960 -0.030 0.000 0.113 32 G C -2.077 172.795 174.900 -0.046 0.000 1.904 32 G CA 0.405 45.489 45.100 -0.026 0.000 0.982 32 G HN 0.271 8.560 8.290 -0.003 0.000 0.300 33 P HA 0.297 4.608 4.420 -0.180 0.000 0.323 33 P C 0.766 178.000 177.300 -0.109 0.000 1.319 33 P CA -0.951 62.038 63.100 -0.186 0.000 0.741 33 P CB 0.246 31.756 31.700 -0.317 0.000 1.545 34 H N -3.831 115.239 119.070 0.000 0.000 2.489 34 H HA -0.271 4.285 4.556 0.000 0.000 0.293 34 H C 0.598 175.926 175.328 0.000 0.000 1.066 34 H CA 1.769 57.817 56.048 0.000 0.000 1.305 34 H CB -0.956 28.806 29.762 0.000 0.000 1.386 34 H HN 0.422 8.162 8.280 -0.900 0.000 0.551 35 C N -2.398 117.084 119.300 0.304 0.000 2.425 35 C HA -0.091 4.452 4.460 0.138 0.000 0.277 35 C C 1.088 176.128 174.990 0.082 0.000 1.280 35 C CA -0.458 58.657 59.018 0.162 0.000 1.744 35 C CB -0.847 26.970 27.740 0.128 0.000 1.989 35 C HN -0.177 8.185 8.230 0.285 0.038 0.491 36 A N 2.283 125.139 122.820 0.059 0.000 2.624 36 A HA -0.360 4.057 4.320 0.018 -0.085 0.302 36 A C -1.615 175.985 177.584 0.026 0.000 1.504 36 A CA 1.088 53.145 52.037 0.032 0.000 0.804 36 A CB -1.626 17.395 19.000 0.036 0.000 1.020 36 A HN 0.043 8.123 8.150 0.055 0.103 0.444 37 Q N -3.401 116.414 119.800 0.025 0.000 2.553 37 Q HA 0.319 4.668 4.340 0.015 0.000 0.293 37 Q C -1.034 174.975 176.000 0.014 0.000 1.038 37 Q CA -1.974 53.840 55.803 0.019 0.000 0.777 37 Q CB 2.424 31.174 28.738 0.021 0.000 1.487 37 Q HN -0.335 7.938 8.270 0.029 0.014 0.426 38 T N 1.412 115.972 114.554 0.011 0.000 2.887 38 T HA -0.071 4.352 4.350 0.007 -0.069 0.371 38 T C 0.253 174.959 174.700 0.009 0.000 1.126 38 T CA 0.544 62.649 62.100 0.008 0.000 1.043 38 T CB 0.618 69.490 68.868 0.006 0.000 1.362 38 T HN 0.159 8.405 8.240 0.010 0.000 0.525 39 E N 0.105 120.309 120.200 0.007 0.000 2.347 39 E HA 0.228 4.583 4.350 0.009 0.000 0.285 39 E C -1.884 174.719 176.600 0.005 0.000 0.925 39 E CA -0.617 55.788 56.400 0.007 0.000 0.779 39 E CB 3.613 33.317 29.700 0.007 0.000 1.233 39 E HN -0.102 8.261 8.360 0.005 0.000 0.414 40 V N 1.043 120.960 119.914 0.005 0.000 2.811 40 V HA 0.454 4.747 4.120 0.002 -0.171 0.266 40 V C -2.109 173.987 176.094 0.003 0.000 0.872 40 V CA -1.094 61.208 62.300 0.003 0.000 0.992 40 V CB -0.235 31.590 31.823 0.003 0.000 1.016 40 V HN 0.147 8.341 8.190 0.006 0.000 0.496 41 I N 4.661 125.233 120.570 0.003 0.000 2.304 41 I HA 0.658 5.025 4.170 0.003 -0.195 0.291 41 I C -1.173 174.944 176.117 -0.000 0.000 1.018 41 I CA -1.658 59.644 61.300 0.002 0.000 1.260 41 I CB 1.914 39.916 38.000 0.004 0.000 1.390 41 I HN 0.431 8.643 8.210 0.003 0.000 0.475 42 A N 10.257 133.077 122.820 -0.001 0.000 2.310 42 A HA 0.457 4.895 4.320 -0.006 -0.122 0.300 42 A C -0.500 177.081 177.584 -0.004 0.000 1.269 42 A CA -1.252 50.782 52.037 -0.005 0.000 0.909 42 A CB 1.232 20.228 19.000 -0.007 0.000 1.144 42 A HN 1.157 9.195 8.150 0.001 0.112 0.540 43 T N 8.592 123.143 114.554 -0.005 0.000 2.799 43 T HA -0.032 4.520 4.350 -0.001 -0.202 0.296 43 T C -0.342 174.354 174.700 -0.007 0.000 0.947 43 T CA 0.741 62.838 62.100 -0.004 0.000 1.141 43 T CB -0.161 68.705 68.868 -0.004 0.000 0.891 43 T HN 0.299 8.506 8.240 -0.006 0.029 0.533 44 L N 5.940 127.161 121.223 -0.003 0.000 2.464 44 L HA -0.015 4.319 4.340 -0.009 0.000 0.264 44 L C 1.387 178.255 176.870 -0.005 0.000 1.199 44 L CA 0.137 54.974 54.840 -0.004 0.000 0.818 44 L CB 0.886 42.948 42.059 0.004 0.000 1.102 44 L HN 0.704 8.770 8.230 -0.000 0.164 0.473 45 K N 2.991 123.387 120.400 -0.006 0.000 2.103 45 K HA -0.297 4.018 4.320 -0.008 0.000 0.207 45 K C 0.385 176.986 176.600 0.000 0.000 1.048 45 K CA 3.111 59.395 56.287 -0.005 0.000 0.930 45 K CB -0.154 32.343 32.500 -0.005 0.000 0.716 45 K HN 0.514 8.641 8.250 -0.008 0.119 0.444 46 N N -4.884 113.818 118.700 0.004 0.000 2.571 46 N HA -0.127 4.616 4.740 0.005 0.000 0.189 46 N C -0.618 174.894 175.510 0.004 0.000 1.154 46 N CA 0.283 53.336 53.050 0.005 0.000 0.907 46 N CB -0.269 38.223 38.487 0.008 0.000 0.977 46 N HN -0.266 8.108 8.380 0.006 0.009 0.449 47 G N -2.171 106.630 108.800 0.002 0.000 2.203 47 G HA2 -0.427 3.555 3.960 0.000 0.000 0.231 47 G HA3 -0.427 3.534 3.960 0.002 0.000 0.231 47 G C -1.194 173.707 174.900 0.003 0.000 1.058 47 G CA -0.121 44.980 45.100 0.001 0.000 0.781 47 G HN 0.214 8.276 8.290 0.001 0.229 0.496 48 R N -1.414 119.088 120.500 0.003 0.000 2.893 48 R HA 0.321 4.664 4.340 0.004 0.000 0.223 48 R C -1.549 174.753 176.300 0.003 0.000 1.433 48 R CA -1.370 54.733 56.100 0.004 0.000 1.063 48 R CB 2.537 32.841 30.300 0.007 0.000 1.758 48 R HN -0.585 7.584 8.270 0.003 0.103 0.524 49 K N -3.617 116.785 120.400 0.005 0.000 2.551 49 K HA 0.685 5.234 4.320 0.002 -0.228 0.269 49 K C -1.573 175.030 176.600 0.006 0.000 0.949 49 K CA -1.201 55.088 56.287 0.004 0.000 0.849 49 K CB 3.049 35.551 32.500 0.004 0.000 1.411 49 K HN 0.146 8.399 8.250 0.006 0.000 0.432 50 A N -1.893 120.930 122.820 0.005 0.000 2.556 50 A HA 0.302 4.626 4.320 0.007 0.000 0.294 50 A C -3.026 174.562 177.584 0.006 0.000 1.091 50 A CA -1.363 50.678 52.037 0.007 0.000 0.704 50 A CB 2.321 21.326 19.000 0.009 0.000 1.300 50 A HN 0.061 8.183 8.150 0.003 0.030 0.406 51 C N 0.223 119.527 119.300 0.007 0.000 2.454 51 C HA 1.188 5.962 4.460 0.005 -0.311 0.336 51 C C -1.337 173.656 174.990 0.007 0.000 1.189 51 C CA -1.934 57.087 59.018 0.006 0.000 1.877 51 C CB 2.414 30.158 27.740 0.007 0.000 2.348 51 C HN 0.179 8.413 8.230 0.007 0.000 0.508 52 L N -1.521 119.706 121.223 0.006 0.000 2.341 52 L HA 0.709 5.178 4.340 0.007 -0.124 0.254 52 L C -1.490 175.383 176.870 0.005 0.000 1.040 52 L CA -2.525 52.319 54.840 0.006 0.000 0.837 52 L CB 1.730 43.792 42.059 0.006 0.000 1.425 52 L HN 0.007 8.240 8.230 0.005 0.000 0.414 53 N N 0.881 119.584 118.700 0.006 0.000 2.521 53 N HA 0.391 5.134 4.740 0.005 0.000 0.236 53 N C -0.303 175.210 175.510 0.004 0.000 1.067 53 N CA -2.543 50.510 53.050 0.005 0.000 0.939 53 N CB 0.501 38.991 38.487 0.005 0.000 1.201 53 N HN -0.260 8.124 8.380 0.006 0.000 0.511 54 P HA -0.133 4.289 4.420 0.003 0.000 0.220 54 P C -0.235 177.067 177.300 0.003 0.000 1.148 54 P CA 1.648 64.750 63.100 0.003 0.000 0.803 54 P CB 0.286 31.988 31.700 0.002 0.000 0.782 55 A N -3.082 119.740 122.820 0.003 0.000 1.972 55 A HA -0.127 4.194 4.320 0.003 0.000 0.219 55 A C 0.509 178.095 177.584 0.003 0.000 1.169 55 A CA 0.782 52.821 52.037 0.003 0.000 0.635 55 A CB -0.750 18.252 19.000 0.003 0.000 0.810 55 A HN -0.013 8.114 8.150 0.004 0.026 0.446 56 S N -1.211 114.491 115.700 0.004 0.000 2.573 56 S HA 0.054 4.526 4.470 0.004 0.000 0.277 56 S C -0.351 174.251 174.600 0.004 0.000 1.346 56 S CA -1.806 56.396 58.200 0.004 0.000 1.034 56 S CB 0.598 63.801 63.200 0.005 0.000 0.879 56 S HN -0.611 7.545 8.310 0.004 0.157 0.528 57 P HA -0.045 4.377 4.420 0.003 0.000 0.213 57 P C 0.939 178.242 177.300 0.004 0.000 1.169 57 P CA 2.099 65.202 63.100 0.004 0.000 0.885 57 P CB 0.297 32.000 31.700 0.004 0.000 0.779 58 I N -1.226 119.347 120.570 0.006 0.000 2.194 58 I HA -0.437 3.737 4.170 0.007 0.000 0.246 58 I C 1.928 178.048 176.117 0.007 0.000 1.093 58 I CA 3.052 64.356 61.300 0.007 0.000 1.355 58 I CB -0.344 37.661 38.000 0.009 0.000 1.046 58 I HN 0.049 8.262 8.210 0.006 0.000 0.413 59 V N -0.832 119.086 119.914 0.006 0.000 2.358 59 V HA -0.506 3.617 4.120 0.006 0.000 0.246 59 V C 1.606 177.702 176.094 0.003 0.000 1.047 59 V CA 3.871 66.174 62.300 0.005 0.000 1.035 59 V CB -0.602 31.224 31.823 0.005 0.000 0.658 59 V HN -0.185 8.006 8.190 0.006 0.002 0.452 60 K N -1.749 118.652 120.400 0.003 0.000 2.281 60 K HA -0.372 3.949 4.320 0.001 0.000 0.203 60 K C 1.924 178.524 176.600 0.001 0.000 1.046 60 K CA 3.081 59.369 56.287 0.002 0.000 0.938 60 K CB -0.438 32.063 32.500 0.002 0.000 0.737 60 K HN -0.244 7.818 8.250 0.003 0.190 0.458 61 K N -0.237 120.164 120.400 0.001 0.000 2.007 61 K HA -0.222 4.098 4.320 0.000 0.000 0.206 61 K C 1.937 178.536 176.600 -0.002 0.000 1.047 61 K CA 3.220 59.507 56.287 0.001 0.000 0.937 61 K CB -0.214 32.288 32.500 0.003 0.000 0.718 61 K HN -0.543 7.514 8.250 0.003 0.195 0.438 62 I N -0.059 120.511 120.570 -0.001 0.000 2.229 62 I HA -0.440 3.725 4.170 -0.008 0.000 0.250 62 I C 2.110 178.223 176.117 -0.007 0.000 1.096 62 I CA 3.685 64.982 61.300 -0.005 0.000 1.358 62 I CB -0.326 37.673 38.000 -0.002 0.000 1.047 62 I HN -0.459 7.674 8.210 0.001 0.078 0.422 63 I N -1.138 119.429 120.570 -0.005 0.000 2.193 63 I HA -0.567 3.600 4.170 -0.006 0.000 0.240 63 I C 1.891 178.005 176.117 -0.006 0.000 1.084 63 I CA 4.427 65.724 61.300 -0.005 0.000 1.365 63 I CB -0.273 37.725 38.000 -0.003 0.000 1.064 63 I HN -0.534 7.566 8.210 -0.003 0.109 0.410 64 E N -0.526 119.671 120.200 -0.004 0.000 2.051 64 E HA -0.477 3.870 4.350 -0.004 0.000 0.192 64 E C 2.192 178.788 176.600 -0.006 0.000 0.991 64 E CA 3.491 59.888 56.400 -0.004 0.000 0.799 64 E CB -0.084 29.614 29.700 -0.003 0.000 0.748 64 E HN -0.586 7.720 8.360 -0.003 0.052 0.449 65 K N -0.801 119.594 120.400 -0.008 0.000 2.057 65 K HA -0.254 4.060 4.320 -0.009 0.000 0.206 65 K C 2.068 178.659 176.600 -0.015 0.000 1.050 65 K CA 2.851 59.132 56.287 -0.011 0.000 0.935 65 K CB -0.011 32.482 32.500 -0.012 0.000 0.715 65 K HN 0.406 8.523 8.250 -0.006 0.129 0.439 66 M N -3.509 116.081 119.600 -0.017 0.000 2.149 66 M HA -0.238 4.227 4.480 -0.025 0.000 0.261 66 M C 1.766 178.057 176.300 -0.015 0.000 1.064 66 M CA 1.969 57.258 55.300 -0.019 0.000 1.102 66 M CB -0.150 32.440 32.600 -0.017 0.000 1.369 66 M HN -0.402 7.772 8.290 -0.014 0.108 0.408 67 L N -2.967 118.249 121.223 -0.011 0.000 2.093 67 L HA -0.243 4.092 4.340 -0.008 0.000 0.208 67 L C 0.645 177.510 176.870 -0.009 0.000 1.085 67 L CA 1.792 56.626 54.840 -0.009 0.000 0.755 67 L CB 0.262 42.317 42.059 -0.006 0.000 0.904 67 L HN -0.226 7.891 8.230 -0.010 0.107 0.435 68 N N -1.845 116.849 118.700 -0.009 0.000 2.263 68 N HA -0.051 4.685 4.740 -0.007 0.000 0.239 68 N C -1.211 174.293 175.510 -0.011 0.000 1.317 68 N CA 0.591 53.635 53.050 -0.009 0.000 0.909 68 N CB 0.313 38.795 38.487 -0.008 0.000 1.171 68 N HN -0.397 7.847 8.380 -0.010 0.131 0.492 69 S N -0.604 115.091 115.700 -0.009 0.000 4.082 69 S HA -0.250 4.214 4.470 -0.009 0.000 0.509 69 S C -1.683 172.912 174.600 -0.009 0.000 0.790 69 S CA 0.627 58.821 58.200 -0.010 0.000 1.296 69 S CB -0.288 62.903 63.200 -0.015 0.000 0.793 69 S HN 0.187 8.492 8.310 -0.008 0.000 0.660 70 D N 0.561 120.957 120.400 -0.006 0.000 2.838 70 D HA 0.139 4.776 4.640 -0.006 0.000 0.334 70 D C -0.952 175.346 176.300 -0.004 0.000 1.315 70 D CA -0.293 53.703 54.000 -0.005 0.000 0.917 70 D CB 1.357 42.154 40.800 -0.005 0.000 1.435 70 D HN -0.312 8.054 8.370 -0.006 0.000 0.517 71 K N 0.869 121.267 120.400 -0.004 0.000 3.239 71 K HA -0.150 4.169 4.320 -0.003 0.000 0.270 71 K C -0.872 175.727 176.600 -0.003 0.000 1.049 71 K CA 0.404 56.689 56.287 -0.003 0.000 0.769 71 K CB -1.316 31.182 32.500 -0.002 0.000 1.305 71 K HN 0.153 8.401 8.250 -0.004 0.000 0.469 72 S N 0.000 115.698 115.700 -0.003 0.000 2.498 72 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 72 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 72 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 72 S HN 0.000 8.308 8.310 -0.003 0.000 0.517