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 1d9n_1_A DATA FIRST_RESID 1 DATA SEQUENCE MAEDWLDCPA LGPGWKRREV FRKSGATCGR SDTYYQSPTG DRIRSKVELT DATA SEQUENCE RYLGPACDLT LFDFKQGILC YPAPK 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 4.503 4.480 0.039 0.000 0.000 1 M C 0.000 176.343 176.300 0.071 0.000 0.000 1 M CA 0.000 55.322 55.300 0.037 0.000 0.000 1 M CB 0.000 32.608 32.600 0.013 0.000 0.000 2 A N -0.064 122.828 122.820 0.120 0.000 2.361 2 A HA 0.549 5.083 4.320 0.357 0.000 0.297 2 A C -2.517 175.196 177.584 0.215 0.000 1.036 2 A CA -0.121 52.071 52.037 0.259 0.000 0.589 2 A CB 2.061 21.216 19.000 0.259 0.000 1.418 2 A HN 0.341 8.547 8.150 0.092 0.000 0.539 3 E N -1.263 119.076 120.200 0.232 0.000 3.034 3 E HA 0.011 4.347 4.350 -0.022 0.000 0.237 3 E C -1.591 174.951 176.600 -0.096 0.000 1.117 3 E CA 0.363 56.736 56.400 -0.044 0.000 0.969 3 E CB 1.036 30.596 29.700 -0.234 0.000 2.998 3 E HN 0.275 8.938 8.360 0.504 0.000 0.581 4 D N -1.744 118.482 120.400 -0.289 0.000 2.837 4 D HA 0.151 4.759 4.640 -0.053 0.000 0.340 4 D C -1.609 174.590 176.300 -0.168 0.000 1.451 4 D CA -0.676 53.221 54.000 -0.172 0.000 0.798 4 D CB 0.159 40.851 40.800 -0.181 0.000 1.169 4 D HN -0.140 7.868 8.370 -0.603 0.000 0.449 5 W N -0.545 120.743 121.300 -0.020 0.000 2.883 5 W HA -0.260 4.391 4.660 -0.016 0.000 0.416 5 W C -0.495 176.012 176.519 -0.020 0.000 1.231 5 W CA 0.732 58.064 57.345 -0.021 0.000 1.449 5 W CB -1.446 27.996 29.460 -0.031 0.000 1.564 5 W HN -0.409 7.742 8.180 -0.048 0.000 0.524 6 L N 2.485 123.779 121.223 0.118 0.000 2.332 6 L HA 0.257 4.651 4.340 0.090 0.000 0.269 6 L C 0.118 177.033 176.870 0.075 0.000 1.016 6 L CA -1.905 52.983 54.840 0.079 0.000 0.809 6 L CB 2.624 44.702 42.059 0.032 0.000 1.280 6 L HN -0.530 7.732 8.230 0.054 0.000 0.447 7 D N 0.549 120.985 120.400 0.060 0.000 2.583 7 D HA -0.224 4.453 4.640 0.063 0.000 0.232 7 D C -0.252 176.076 176.300 0.047 0.000 1.128 7 D CA 1.613 55.645 54.000 0.054 0.000 0.859 7 D CB -0.221 40.604 40.800 0.042 0.000 1.169 7 D HN 0.063 8.465 8.370 0.053 0.000 0.481 8 C N 6.407 125.741 119.300 0.057 0.000 2.464 8 C HA 0.275 4.735 4.460 0.001 0.000 0.370 8 C C -0.522 174.484 174.990 0.026 0.000 1.267 8 C CA -3.188 55.852 59.018 0.035 0.000 1.781 8 C CB 1.706 29.512 27.740 0.111 0.000 2.431 8 C HN -0.092 8.185 8.230 0.078 0.000 0.556 9 P HA -0.066 4.367 4.420 0.022 0.000 0.214 9 P C 0.166 177.473 177.300 0.011 0.000 1.167 9 P CA 1.658 64.773 63.100 0.024 0.000 0.882 9 P CB 0.055 31.781 31.700 0.042 0.000 0.777 10 A N -1.927 120.910 122.820 0.029 0.000 1.894 10 A HA -0.252 4.122 4.320 0.091 0.000 0.220 10 A C 1.542 179.068 177.584 -0.096 0.000 1.237 10 A CA 2.390 54.440 52.037 0.021 0.000 0.660 10 A CB -0.813 18.205 19.000 0.030 0.000 0.835 10 A HN 0.084 8.272 8.150 0.063 0.000 0.461 11 L N -5.213 115.900 121.223 -0.184 0.000 2.071 11 L HA -0.110 4.093 4.340 -0.229 0.000 0.201 11 L C 0.823 177.634 176.870 -0.098 0.000 1.076 11 L CA 0.492 55.203 54.840 -0.214 0.000 0.755 11 L CB 1.052 42.883 42.059 -0.379 0.000 0.915 11 L HN -0.733 7.375 8.230 -0.203 0.000 0.445 12 G N -3.547 105.235 108.800 -0.029 0.000 2.288 12 G HA2 0.001 3.959 3.960 0.005 0.000 0.227 12 G HA3 0.001 3.954 3.960 -0.011 0.000 0.227 12 G C -3.320 171.612 174.900 0.054 0.000 1.339 12 G CA -0.540 44.564 45.100 0.005 0.000 1.057 12 G HN -0.590 7.695 8.290 -0.009 0.000 0.470 13 P HA 0.169 4.628 4.420 0.065 0.000 0.276 13 P C 1.193 178.554 177.300 0.102 0.000 1.244 13 P CA -0.705 62.433 63.100 0.063 0.000 0.801 13 P CB 0.419 32.142 31.700 0.038 0.000 1.006 14 G N 1.118 109.981 108.800 0.104 0.000 2.417 14 G HA2 -0.332 3.680 3.960 0.087 0.000 0.233 14 G HA3 -0.332 3.715 3.960 0.145 0.000 0.233 14 G C -0.900 174.129 174.900 0.215 0.000 1.103 14 G CA -0.166 45.015 45.100 0.134 0.000 0.647 14 G HN 0.397 8.734 8.290 0.077 0.000 0.512 15 W N 3.664 124.964 121.300 -0.001 0.000 2.316 15 W HA -0.052 4.640 4.660 0.053 0.000 0.311 15 W C -1.893 174.643 176.519 0.028 0.000 1.217 15 W CA -0.848 56.503 57.345 0.009 0.000 1.199 15 W CB 1.377 30.800 29.460 -0.061 0.000 1.202 15 W HN -0.839 7.423 8.180 0.321 0.111 0.528 16 K N 6.313 126.553 120.400 -0.266 0.000 2.211 16 K HA 0.248 4.603 4.320 0.058 0.000 0.275 16 K C -1.252 175.352 176.600 0.007 0.000 1.024 16 K CA -1.078 55.201 56.287 -0.014 0.000 0.887 16 K CB 1.748 34.328 32.500 0.132 0.000 1.084 16 K HN -0.160 7.715 8.250 -0.625 0.000 0.463 17 R N 5.920 126.451 120.500 0.052 0.000 2.278 17 R HA 0.232 4.630 4.340 0.095 0.000 0.322 17 R C -1.384 174.930 176.300 0.024 0.000 1.058 17 R CA -0.898 55.219 56.100 0.028 0.000 0.991 17 R CB 1.154 31.411 30.300 -0.072 0.000 1.140 17 R HN 0.563 8.875 8.270 0.070 0.000 0.518 18 R N 6.599 127.053 120.500 -0.076 0.000 2.540 18 R HA 0.334 4.603 4.340 -0.408 -0.174 0.287 18 R C -1.857 174.220 176.300 -0.371 0.000 0.980 18 R CA -1.750 54.058 56.100 -0.487 0.000 0.966 18 R CB 3.703 33.147 30.300 -1.427 0.000 1.106 18 R HN -0.211 8.117 8.270 0.097 0.000 0.480 19 E N 2.432 122.414 120.200 -0.363 0.000 2.299 19 E HA 0.673 4.912 4.350 -0.359 -0.104 0.265 19 E C -1.944 174.441 176.600 -0.359 0.000 0.911 19 E CA -1.608 54.602 56.400 -0.317 0.000 0.789 19 E CB 2.994 32.583 29.700 -0.186 0.000 1.246 19 E HN 0.145 8.284 8.360 -0.368 0.000 0.427 20 V N -3.081 116.623 119.914 -0.351 0.000 3.130 20 V HA 0.461 4.521 4.120 -0.348 -0.148 0.310 20 V C -0.397 175.597 176.094 -0.166 0.000 1.158 20 V CA -3.116 58.971 62.300 -0.356 0.000 1.029 20 V CB 3.552 35.085 31.823 -0.483 0.000 1.057 20 V HN 0.667 8.656 8.190 -0.335 0.000 0.436 21 F N -3.368 116.510 119.950 -0.120 0.000 3.105 21 F HA -0.412 4.077 4.527 -0.063 0.000 0.280 21 F C -0.280 175.470 175.800 -0.083 0.000 0.894 21 F CA 1.547 59.497 58.000 -0.084 0.000 0.992 21 F CB -1.840 37.115 39.000 -0.075 0.000 1.047 21 F HN 0.774 8.749 8.300 -0.541 0.000 0.607 22 R N -2.633 117.893 120.500 0.043 0.000 2.142 22 R HA -0.018 4.335 4.340 0.023 0.000 0.204 22 R C 0.854 177.157 176.300 0.006 0.000 1.059 22 R CA 0.535 56.639 56.100 0.007 0.000 1.055 22 R CB 0.754 31.027 30.300 -0.046 0.000 0.976 22 R HN 0.210 8.425 8.270 -0.032 0.036 0.483 23 K N -1.163 119.233 120.400 -0.007 0.000 2.005 23 K HA -0.028 4.288 4.320 -0.007 0.000 0.214 23 K C -0.250 176.361 176.600 0.019 0.000 1.030 23 K CA 0.668 56.952 56.287 -0.005 0.000 0.955 23 K CB 0.284 32.771 32.500 -0.022 0.000 0.767 23 K HN -0.126 8.108 8.250 -0.028 0.000 0.446 24 S N 0.410 116.126 115.700 0.028 0.000 2.537 24 S HA -0.086 4.403 4.470 0.032 0.000 0.286 24 S C -1.244 173.407 174.600 0.085 0.000 1.299 24 S CA 1.136 59.365 58.200 0.048 0.000 1.067 24 S CB 0.283 63.513 63.200 0.049 0.000 0.864 24 S HN -0.254 8.062 8.310 0.011 0.000 0.494 25 G N 1.938 110.771 108.800 0.055 0.000 2.312 25 G HA2 -0.134 3.848 3.960 0.036 0.000 0.347 25 G HA3 -0.134 3.860 3.960 0.057 0.000 0.347 25 G C -1.663 173.244 174.900 0.012 0.000 1.564 25 G CA -0.782 44.343 45.100 0.042 0.000 0.981 25 G HN -0.338 7.974 8.290 0.037 0.000 0.678 26 A N -0.044 122.772 122.820 -0.007 0.000 2.482 26 A HA 0.127 4.443 4.320 -0.006 0.000 0.249 26 A C 1.356 178.934 177.584 -0.010 0.000 1.114 26 A CA 0.241 52.271 52.037 -0.011 0.000 0.797 26 A CB 0.639 19.626 19.000 -0.021 0.000 1.067 26 A HN 0.041 8.181 8.150 -0.017 0.000 0.514 27 T N -0.304 114.244 114.554 -0.010 0.000 2.996 27 T HA -0.240 4.106 4.350 -0.006 0.000 0.271 27 T C 0.505 175.197 174.700 -0.013 0.000 1.126 27 T CA 2.310 64.404 62.100 -0.009 0.000 1.103 27 T CB -0.039 68.824 68.868 -0.009 0.000 0.870 27 T HN 0.074 8.308 8.240 -0.010 0.000 0.528 28 C N 1.123 120.412 119.300 -0.019 0.000 2.638 28 C HA 0.212 4.660 4.460 -0.021 0.000 0.282 28 C C -0.378 174.590 174.990 -0.036 0.000 1.473 28 C CA -1.645 57.359 59.018 -0.025 0.000 1.781 28 C CB 1.001 28.725 27.740 -0.026 0.000 2.780 28 C HN -0.462 7.691 8.230 -0.021 0.065 0.531 29 G N 1.028 109.809 108.800 -0.032 0.000 2.494 29 G HA2 -0.122 3.783 3.960 -0.092 0.000 0.297 29 G HA3 -0.122 3.820 3.960 -0.029 0.000 0.297 29 G C -1.511 173.363 174.900 -0.044 0.000 0.971 29 G CA -0.178 44.890 45.100 -0.053 0.000 1.378 29 G HN -0.218 7.917 8.290 -0.019 0.144 0.456 30 R N 4.226 124.680 120.500 -0.076 0.000 2.501 30 R HA -0.237 4.089 4.340 -0.025 0.000 0.319 30 R C -0.983 175.323 176.300 0.009 0.000 0.913 30 R CA 0.232 56.306 56.100 -0.044 0.000 1.104 30 R CB 0.739 31.002 30.300 -0.062 0.000 0.901 30 R HN -0.271 7.938 8.270 -0.102 0.000 0.407 31 S N 6.543 122.262 115.700 0.030 0.000 2.438 31 S HA 0.087 4.765 4.470 0.194 -0.092 0.293 31 S C -0.645 173.947 174.600 -0.013 0.000 1.141 31 S CA -0.354 57.882 58.200 0.060 0.000 1.080 31 S CB 1.567 64.767 63.200 0.001 0.000 0.978 31 S HN -0.050 8.262 8.310 0.004 0.000 0.479 32 D N 5.201 125.586 120.400 -0.026 0.000 2.344 32 D HA 0.095 4.681 4.640 -0.090 0.000 0.244 32 D C -0.717 175.266 176.300 -0.528 0.000 1.134 32 D CA 0.482 54.351 54.000 -0.218 0.000 0.930 32 D CB 2.028 42.690 40.800 -0.229 0.000 1.175 32 D HN 0.106 8.540 8.370 0.107 0.000 0.437 33 T N 0.235 114.384 114.554 -0.676 0.000 2.937 33 T HA 0.499 4.570 4.350 -0.667 -0.121 0.297 33 T C -1.639 172.502 174.700 -0.933 0.000 0.991 33 T CA -0.771 60.861 62.100 -0.781 0.000 0.990 33 T CB 2.118 70.615 68.868 -0.618 0.000 0.991 33 T HN 0.168 8.133 8.240 -0.457 0.000 0.440 34 Y N 3.665 123.675 120.300 -0.483 0.000 2.446 34 Y HA 0.344 4.644 4.550 -0.417 0.000 0.345 34 Y C -1.598 174.159 175.900 -0.237 0.000 0.984 34 Y CA -2.933 54.931 58.100 -0.393 0.000 1.058 34 Y CB 2.537 40.906 38.460 -0.152 0.000 1.220 34 Y HN 0.039 7.959 8.280 -0.599 0.000 0.455 35 Y N -1.714 118.745 120.300 0.266 0.000 2.509 35 Y HA 0.706 5.417 4.550 0.005 -0.158 0.341 35 Y C -1.132 174.720 175.900 -0.080 0.000 1.038 35 Y CA -3.504 54.627 58.100 0.052 0.000 1.089 35 Y CB 3.023 41.617 38.460 0.223 0.000 1.241 35 Y HN 0.201 8.523 8.280 0.070 0.000 0.468 36 Q N 1.165 120.880 119.800 -0.141 0.000 2.325 36 Q HA 0.401 4.636 4.340 -0.174 0.000 0.270 36 Q C -0.495 175.069 176.000 -0.728 0.000 1.020 36 Q CA -1.577 54.059 55.803 -0.278 0.000 0.785 36 Q CB 2.675 31.297 28.738 -0.194 0.000 1.259 36 Q HN 0.107 8.255 8.270 -0.202 0.000 0.452 37 S N 7.751 123.070 115.700 -0.636 0.000 2.596 37 S HA 0.116 4.152 4.470 -0.724 0.000 0.260 37 S C -0.786 173.756 174.600 -0.096 0.000 1.336 37 S CA -1.305 56.686 58.200 -0.348 0.000 0.993 37 S CB -0.363 63.041 63.200 0.341 0.000 0.923 37 S HN -0.083 8.002 8.310 -0.376 0.000 0.567 38 P HA 0.062 4.471 4.420 -0.019 0.000 0.249 38 P C -0.799 176.525 177.300 0.041 0.000 1.241 38 P CA 0.877 64.002 63.100 0.042 0.000 0.781 38 P CB 0.129 31.886 31.700 0.094 0.000 1.088 39 T N -3.726 110.872 114.554 0.073 0.000 2.955 39 T HA 0.050 4.424 4.350 0.041 0.000 0.251 39 T C 0.418 175.131 174.700 0.023 0.000 1.002 39 T CA -0.204 61.936 62.100 0.067 0.000 0.970 39 T CB 0.692 69.643 68.868 0.139 0.000 1.091 39 T HN -0.534 7.669 8.240 0.109 0.102 0.495 40 G N 1.186 109.983 108.800 -0.006 0.000 2.151 40 G HA2 -0.199 3.699 3.960 -0.103 0.000 0.140 40 G HA3 -0.199 3.733 3.960 -0.046 0.000 0.140 40 G C -1.816 173.053 174.900 -0.051 0.000 1.020 40 G CA -0.426 44.641 45.100 -0.055 0.000 0.688 40 G HN -0.762 7.531 8.290 0.005 0.000 0.500 41 D N 1.044 121.428 120.400 -0.027 0.000 2.396 41 D HA 0.171 4.744 4.640 -0.111 0.000 0.225 41 D C -0.711 175.534 176.300 -0.091 0.000 1.121 41 D CA -0.465 53.475 54.000 -0.100 0.000 0.853 41 D CB 0.291 40.942 40.800 -0.249 0.000 1.043 41 D HN -0.186 8.203 8.370 0.031 0.000 0.500 42 R N 2.601 123.057 120.500 -0.073 0.000 2.308 42 R HA 0.452 4.961 4.340 0.004 -0.166 0.305 42 R C -0.921 175.384 176.300 0.008 0.000 1.053 42 R CA -1.182 54.911 56.100 -0.012 0.000 0.957 42 R CB 0.401 30.705 30.300 0.006 0.000 1.022 42 R HN -0.036 8.186 8.270 -0.079 0.000 0.461 43 I N 2.879 123.519 120.570 0.118 0.000 2.730 43 I HA 0.239 4.434 4.170 0.041 0.000 0.298 43 I C -1.650 174.591 176.117 0.207 0.000 1.089 43 I CA -0.567 60.822 61.300 0.148 0.000 1.041 43 I CB 4.072 42.242 38.000 0.284 0.000 1.235 43 I HN -0.193 8.124 8.210 0.178 0.000 0.423 44 R N 1.477 122.054 120.500 0.128 0.000 2.519 44 R HA 0.457 5.236 4.340 0.732 0.000 0.375 44 R C -0.105 176.105 176.300 -0.149 0.000 0.926 44 R CA -0.284 55.986 56.100 0.283 0.000 1.166 44 R CB 1.341 31.700 30.300 0.098 0.000 1.626 44 R HN 0.215 8.506 8.270 0.035 0.000 0.529 45 S N -1.020 114.528 115.700 -0.253 0.000 2.597 45 S HA -0.016 4.229 4.470 -0.375 0.000 0.224 45 S C 0.050 174.307 174.600 -0.572 0.000 0.955 45 S CA -0.109 57.870 58.200 -0.368 0.000 0.933 45 S CB 0.379 63.489 63.200 -0.151 0.000 0.788 45 S HN -0.379 7.976 8.310 -0.089 -0.098 0.488 46 K N -0.159 119.659 120.400 -0.970 0.000 9.075 46 K HA -0.517 3.820 4.320 0.029 0.000 0.427 46 K C 0.116 176.703 176.600 -0.022 0.000 0.528 46 K CA 2.850 58.851 56.287 -0.477 0.000 1.510 46 K CB -1.460 30.782 32.500 -0.431 0.000 0.798 46 K HN -0.519 6.973 8.250 -1.113 0.090 1.089 47 V N 0.875 120.772 119.914 -0.027 0.000 2.453 47 V HA -0.390 3.755 4.120 0.043 0.000 0.252 47 V C 1.241 177.350 176.094 0.025 0.000 1.068 47 V CA 3.555 65.866 62.300 0.020 0.000 1.070 47 V CB -0.482 31.348 31.823 0.012 0.000 0.664 47 V HN -0.091 8.056 8.190 -0.070 0.000 0.461 48 E N -0.010 120.191 120.200 0.002 0.000 2.070 48 E HA -0.333 4.041 4.350 0.039 0.000 0.197 48 E C 2.354 179.029 176.600 0.125 0.000 1.004 48 E CA 3.339 59.763 56.400 0.040 0.000 0.805 48 E CB -0.163 29.539 29.700 0.003 0.000 0.744 48 E HN -0.592 7.609 8.360 -0.056 0.126 0.451 49 L N -5.805 115.527 121.223 0.181 0.000 2.217 49 L HA -0.142 4.448 4.340 0.416 0.000 0.211 49 L C 1.794 178.733 176.870 0.115 0.000 1.107 49 L CA 3.079 58.106 54.840 0.312 0.000 0.783 49 L CB -0.788 41.611 42.059 0.566 0.000 0.919 49 L HN -0.451 7.784 8.230 0.151 0.086 0.442 50 T N 3.574 118.147 114.554 0.032 0.000 2.588 50 T HA -0.372 3.874 4.350 -0.173 0.000 0.261 50 T C 2.003 176.686 174.700 -0.028 0.000 1.069 50 T CA 5.763 67.825 62.100 -0.063 0.000 1.172 50 T CB -0.056 68.793 68.868 -0.031 0.000 0.863 50 T HN -0.349 7.796 8.240 0.068 0.136 0.408 51 R N -0.781 119.733 120.500 0.024 0.000 2.211 51 R HA -0.370 3.969 4.340 -0.002 0.000 0.240 51 R C 2.459 178.804 176.300 0.075 0.000 1.144 51 R CA 2.777 58.897 56.100 0.033 0.000 0.992 51 R CB -0.961 29.368 30.300 0.048 0.000 0.869 51 R HN 0.049 8.339 8.270 0.034 0.000 0.462 52 Y N 1.253 121.547 120.300 -0.010 0.000 2.109 52 Y HA -0.352 4.215 4.550 0.028 0.000 0.281 52 Y C 0.872 176.767 175.900 -0.008 0.000 1.113 52 Y CA 2.184 60.297 58.100 0.021 0.000 1.098 52 Y CB 0.088 38.602 38.460 0.090 0.000 0.996 52 Y HN -0.771 7.487 8.280 0.212 0.148 0.485 53 L N -4.118 116.911 121.223 -0.323 0.000 2.089 53 L HA -0.409 3.579 4.340 -0.588 0.000 0.213 53 L C 1.118 177.803 176.870 -0.308 0.000 1.079 53 L CA 2.271 56.849 54.840 -0.436 0.000 0.758 53 L CB 0.165 41.977 42.059 -0.413 0.000 0.891 53 L HN -0.151 8.050 8.230 -0.049 0.000 0.433 54 G N -3.828 104.850 108.800 -0.205 0.000 2.384 54 G HA2 -0.138 3.761 3.960 -0.103 0.000 0.204 54 G HA3 -0.138 3.735 3.960 -0.145 0.000 0.204 54 G C -2.395 172.435 174.900 -0.116 0.000 1.237 54 G CA -0.409 44.608 45.100 -0.138 0.000 1.060 54 G HN -0.469 7.702 8.290 -0.168 0.018 0.514 55 P HA 0.039 4.414 4.420 -0.076 0.000 0.249 55 P C -0.511 176.731 177.300 -0.097 0.000 1.241 55 P CA 0.872 63.923 63.100 -0.082 0.000 0.781 55 P CB -0.298 31.366 31.700 -0.061 0.000 1.088 56 A N -1.082 121.667 122.820 -0.120 0.000 2.081 56 A HA -0.047 4.211 4.320 -0.103 0.000 0.214 56 A C -0.050 177.441 177.584 -0.155 0.000 1.158 56 A CA 0.865 52.827 52.037 -0.124 0.000 0.724 56 A CB 0.525 19.451 19.000 -0.124 0.000 0.826 56 A HN 0.335 8.304 8.150 -0.131 0.103 0.463 57 C N -3.867 115.321 119.300 -0.187 0.000 3.080 57 C HA 0.126 4.462 4.460 -0.207 0.000 0.307 57 C C -2.522 172.356 174.990 -0.186 0.000 1.311 57 C CA -0.807 58.074 59.018 -0.229 0.000 1.533 57 C CB 3.841 31.363 27.740 -0.364 0.000 1.970 57 C HN -0.739 7.353 8.230 -0.180 0.030 0.467 58 D N -0.409 119.888 120.400 -0.173 0.000 2.655 58 D HA 0.084 4.673 4.640 -0.086 0.000 0.229 58 D C -2.288 173.978 176.300 -0.056 0.000 1.229 58 D CA -0.544 53.398 54.000 -0.096 0.000 0.807 58 D CB 1.834 42.595 40.800 -0.064 0.000 1.514 58 D HN -0.051 8.199 8.370 -0.200 0.000 0.444 59 L N -1.433 119.807 121.223 0.028 0.000 3.521 59 L HA 0.343 4.836 4.340 0.255 0.000 0.323 59 L C 0.858 177.864 176.870 0.227 0.000 1.268 59 L CA 0.552 55.500 54.840 0.180 0.000 1.064 59 L CB 1.765 43.923 42.059 0.167 0.000 1.455 59 L HN 0.212 8.456 8.230 0.024 0.000 0.622 60 T N 2.300 116.933 114.554 0.131 0.000 2.653 60 T HA -0.411 3.997 4.350 0.095 0.000 0.268 60 T C 0.611 175.393 174.700 0.138 0.000 1.035 60 T CA 4.557 66.724 62.100 0.111 0.000 1.154 60 T CB -0.178 68.736 68.868 0.077 0.000 0.862 60 T HN -0.228 8.064 8.240 0.087 0.000 0.441 61 L N -4.615 116.705 121.223 0.162 0.000 2.640 61 L HA 0.114 4.520 4.340 0.111 0.000 0.230 61 L C -0.624 176.356 176.870 0.183 0.000 1.123 61 L CA -0.862 54.066 54.840 0.147 0.000 0.900 61 L CB -1.204 40.939 42.059 0.139 0.000 1.146 61 L HN -0.304 8.024 8.230 0.165 0.001 0.484 62 F N 3.275 123.292 119.950 0.112 0.000 2.529 62 F HA -0.159 4.562 4.527 0.123 -0.120 0.365 62 F C -1.011 174.902 175.800 0.190 0.000 1.102 62 F CA -0.191 57.898 58.000 0.148 0.000 1.271 62 F CB 1.415 40.522 39.000 0.180 0.000 1.120 62 F HN -0.332 7.958 8.300 0.372 0.233 0.579 63 D N 7.487 127.354 120.400 -0.888 0.000 2.339 63 D HA 0.079 4.595 4.640 -0.206 0.000 0.241 63 D C -0.622 175.243 176.300 -0.725 0.000 1.183 63 D CA -0.775 52.889 54.000 -0.560 0.000 0.859 63 D CB 1.085 41.665 40.800 -0.366 0.000 1.067 63 D HN 0.953 8.595 8.370 -1.019 0.116 0.484 64 F N 7.929 127.732 119.950 -0.245 0.000 2.625 64 F HA -0.112 4.739 4.527 0.540 0.000 0.373 64 F C -1.035 174.782 175.800 0.028 0.000 1.158 64 F CA 0.474 58.551 58.000 0.128 0.000 1.354 64 F CB -1.589 37.531 39.000 0.200 0.000 1.692 64 F HN 0.613 9.040 8.300 0.211 0.000 0.634 65 K N -2.451 117.887 120.400 -0.104 0.000 2.432 65 K HA 0.104 4.363 4.320 -0.102 0.000 0.143 65 K C 0.500 177.044 176.600 -0.094 0.000 2.184 65 K CA 0.483 56.719 56.287 -0.085 0.000 1.300 65 K CB 1.288 33.766 32.500 -0.036 0.000 2.435 65 K HN 0.271 8.286 8.250 -0.257 0.081 0.512 66 Q N -1.192 118.517 119.800 -0.152 0.000 2.339 66 Q HA -0.006 4.295 4.340 -0.065 0.000 0.205 66 Q C 1.201 177.151 176.000 -0.083 0.000 0.925 66 Q CA 1.227 56.964 55.803 -0.110 0.000 0.898 66 Q CB 1.269 29.936 28.738 -0.119 0.000 1.013 66 Q HN -0.354 7.780 8.270 -0.227 0.000 0.504 67 G N 0.032 108.729 108.800 -0.173 0.000 2.165 67 G HA2 -0.355 3.985 3.960 0.634 0.000 0.226 67 G HA3 -0.355 3.725 3.960 0.200 0.000 0.226 67 G C -1.656 173.376 174.900 0.220 0.000 1.035 67 G CA 0.151 45.364 45.100 0.188 0.000 0.744 67 G HN -0.180 7.838 8.290 -0.453 0.000 0.501 68 I N -6.475 114.032 120.570 -0.105 0.000 2.994 68 I HA 0.622 4.926 4.170 0.223 0.000 0.306 68 I C -2.782 173.386 176.117 0.085 0.000 1.195 68 I CA -2.269 59.080 61.300 0.081 0.000 1.001 68 I CB 3.323 41.334 38.000 0.018 0.000 1.244 68 I HN -0.848 7.035 8.210 -0.546 0.000 0.437 69 L N -3.829 117.525 121.223 0.218 0.000 2.434 69 L HA 0.703 5.282 4.340 0.159 -0.143 0.260 69 L C -1.170 175.826 176.870 0.209 0.000 0.983 69 L CA -1.173 53.805 54.840 0.229 0.000 0.820 69 L CB 3.511 45.778 42.059 0.346 0.000 1.361 69 L HN 0.058 8.415 8.230 0.212 0.000 0.410 70 C N 2.904 122.322 119.300 0.196 0.000 2.667 70 C HA 0.406 5.048 4.460 0.305 0.000 0.323 70 C C -1.702 173.470 174.990 0.303 0.000 1.214 70 C CA -1.424 57.729 59.018 0.224 0.000 1.721 70 C CB 3.410 31.202 27.740 0.086 0.000 2.275 70 C HN 0.272 8.599 8.230 0.162 0.000 0.491 71 Y N -1.180 119.139 120.300 0.031 0.000 2.359 71 Y HA 0.268 4.834 4.550 0.027 0.000 0.336 71 Y C -2.183 173.728 175.900 0.018 0.000 1.098 71 Y CA -4.627 53.488 58.100 0.026 0.000 1.272 71 Y CB -0.186 38.289 38.460 0.024 0.000 1.112 71 Y HN -0.193 8.103 8.280 0.025 0.000 0.481 72 P HA -0.010 4.261 4.420 -0.249 0.000 0.268 72 P C -0.849 176.406 177.300 -0.076 0.000 1.541 72 P CA -0.641 62.371 63.100 -0.148 0.000 1.093 72 P CB -1.306 30.353 31.700 -0.068 0.000 1.551 73 A N 4.192 126.950 122.820 -0.102 0.000 1.679 73 A HA -0.197 4.140 4.320 0.028 0.000 0.221 73 A C -1.808 175.814 177.584 0.063 0.000 1.286 73 A CA -0.060 51.979 52.037 0.002 0.000 0.693 73 A CB -0.523 18.469 19.000 -0.013 0.000 1.179 73 A HN -0.134 7.868 8.150 -0.247 0.000 0.226 74 P HA 0.076 4.559 4.420 0.105 0.000 0.230 74 P C -1.196 176.146 177.300 0.071 0.000 1.791 74 P CA -0.550 62.622 63.100 0.121 0.000 1.020 74 P CB -1.110 30.689 31.700 0.165 0.000 1.977 75 K N 0.000 120.429 120.400 0.049 0.000 2.780 75 K HA 0.000 4.340 4.320 0.033 0.000 0.191 75 K CA 0.000 56.307 56.287 0.033 0.000 0.838 75 K CB 0.000 32.515 32.500 0.025 0.000 1.064 75 K HN 0.000 8.231 8.250 0.046 0.047 0.543