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 1rzs_1_A DATA FIRST_RESID 1 DATA SEQUENCE MYKKDVIDHF GTQRAVAKAL GISDAAVSQW KEVIPEKDAY RLEIVTAGAL DATA SEQUENCE KYQENAYRQA A 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 4.523 4.480 0.071 0.000 0.227 1 M C 0.000 176.371 176.300 0.118 0.000 1.140 1 M CA 0.000 55.338 55.300 0.063 0.000 0.988 1 M CB 0.000 32.603 32.600 0.005 0.000 1.302 2 Y N 3.782 124.063 120.300 -0.031 0.000 2.304 2 Y HA 0.333 5.119 4.550 -0.015 -0.245 0.328 2 Y C 0.927 176.852 175.900 0.042 0.000 1.123 2 Y CA -0.821 57.278 58.100 -0.003 0.000 1.218 2 Y CB 1.157 39.618 38.460 0.003 0.000 1.207 2 Y HN 0.316 8.888 8.280 0.301 -0.111 0.495 3 K N 5.265 125.720 120.400 0.091 0.000 2.152 3 K HA -0.429 4.016 4.320 0.210 0.000 0.206 3 K C 1.600 178.328 176.600 0.213 0.000 1.048 3 K CA 3.430 59.826 56.287 0.181 0.000 0.933 3 K CB -0.122 32.502 32.500 0.206 0.000 0.721 3 K HN 0.105 8.313 8.250 -0.069 0.000 0.447 4 K N -2.728 117.801 120.400 0.215 0.000 2.147 4 K HA -0.255 4.163 4.320 0.164 0.000 0.205 4 K C 1.958 178.666 176.600 0.180 0.000 1.049 4 K CA 3.037 59.438 56.287 0.191 0.000 0.936 4 K CB -0.460 32.161 32.500 0.202 0.000 0.722 4 K HN 0.147 8.517 8.250 0.239 0.024 0.446 5 D N -0.939 119.577 120.400 0.194 0.000 2.120 5 D HA -0.101 4.623 4.640 0.140 0.000 0.202 5 D C 2.265 178.692 176.300 0.212 0.000 0.972 5 D CA 2.909 57.008 54.000 0.166 0.000 0.837 5 D CB 0.238 41.118 40.800 0.134 0.000 0.989 5 D HN -0.594 7.777 8.370 0.229 0.136 0.469 6 V N 0.810 120.870 119.914 0.244 0.000 2.255 6 V HA -0.606 3.723 4.120 0.348 0.000 0.247 6 V C 1.974 178.345 176.094 0.461 0.000 1.051 6 V CA 4.289 66.805 62.300 0.360 0.000 1.018 6 V CB -0.239 31.796 31.823 0.354 0.000 0.641 6 V HN -0.665 7.657 8.190 0.219 0.000 0.445 7 I N -1.510 119.258 120.570 0.331 0.000 2.423 7 I HA -0.510 3.842 4.170 0.304 0.000 0.254 7 I C 1.797 178.061 176.117 0.244 0.000 1.151 7 I CA 3.986 65.450 61.300 0.273 0.000 1.421 7 I CB -0.797 37.310 38.000 0.178 0.000 1.079 7 I HN -0.072 8.310 8.210 0.286 0.000 0.431 8 D N -3.277 117.251 120.400 0.214 0.000 2.234 8 D HA -0.186 4.524 4.640 0.118 0.000 0.205 8 D C 0.765 177.152 176.300 0.144 0.000 0.962 8 D CA 2.330 56.420 54.000 0.150 0.000 0.855 8 D CB -0.073 40.799 40.800 0.120 0.000 0.951 8 D HN -0.315 8.050 8.370 0.222 0.138 0.500 9 H N -0.658 118.467 119.070 0.091 0.000 2.448 9 H HA -0.089 4.436 4.556 -0.050 0.000 0.292 9 H C 1.020 176.265 175.328 -0.138 0.000 1.035 9 H CA 2.201 58.226 56.048 -0.038 0.000 1.349 9 H CB 0.856 30.569 29.762 -0.082 0.000 1.425 9 H HN -0.482 7.851 8.280 0.346 0.154 0.539 10 F N -3.717 116.354 119.950 0.202 0.000 2.530 10 F HA -0.047 4.557 4.527 0.128 0.000 0.292 10 F C 1.008 176.842 175.800 0.056 0.000 1.109 10 F CA 1.530 59.613 58.000 0.138 0.000 1.450 10 F CB 1.990 41.088 39.000 0.165 0.000 1.114 10 F HN -0.145 8.375 8.300 0.512 0.087 0.560 11 G N -1.016 107.916 108.800 0.221 0.000 2.900 11 G HA2 -0.386 3.640 3.960 0.096 0.000 0.223 11 G HA3 -0.386 3.628 3.960 0.089 0.000 0.223 11 G C -0.750 174.221 174.900 0.117 0.000 1.293 11 G CA 0.831 46.006 45.100 0.124 0.000 0.792 11 G HN 0.410 8.733 8.290 0.254 0.119 0.527 12 T N 0.719 115.354 114.554 0.134 0.000 2.861 12 T HA 0.336 4.719 4.350 0.055 0.000 0.287 12 T C 0.681 175.409 174.700 0.046 0.000 1.003 12 T CA -1.891 60.254 62.100 0.074 0.000 0.977 12 T CB 2.520 71.418 68.868 0.051 0.000 0.996 12 T HN -0.575 7.688 8.240 0.188 0.089 0.448 13 Q N 5.618 125.409 119.800 -0.016 0.000 2.077 13 Q HA -0.471 3.794 4.340 -0.125 0.000 0.206 13 Q C 1.581 177.490 176.000 -0.152 0.000 0.989 13 Q CA 3.525 59.261 55.803 -0.111 0.000 0.853 13 Q CB -0.790 27.863 28.738 -0.142 0.000 0.907 13 Q HN 0.691 8.956 8.270 -0.008 0.000 0.418 14 R N -1.570 118.873 120.500 -0.095 0.000 2.154 14 R HA -0.419 3.852 4.340 -0.115 0.000 0.248 14 R C 2.365 178.623 176.300 -0.070 0.000 1.155 14 R CA 3.050 59.099 56.100 -0.084 0.000 0.979 14 R CB -0.518 29.757 30.300 -0.043 0.000 0.869 14 R HN 0.307 8.537 8.270 -0.067 0.000 0.452 15 A N -1.165 121.641 122.820 -0.024 0.000 1.855 15 A HA -0.185 4.184 4.320 0.082 0.000 0.215 15 A C 1.875 179.377 177.584 -0.137 0.000 1.191 15 A CA 3.103 55.177 52.037 0.062 0.000 0.613 15 A CB -0.885 18.280 19.000 0.275 0.000 0.829 15 A HN -0.107 7.893 8.150 -0.003 0.149 0.442 16 V N -0.996 118.585 119.914 -0.555 0.000 2.287 16 V HA -0.539 2.287 4.120 -2.157 0.000 0.248 16 V C 1.996 177.838 176.094 -0.421 0.000 1.053 16 V CA 3.384 65.040 62.300 -1.074 0.000 1.027 16 V CB -1.139 30.177 31.823 -0.844 0.000 0.646 16 V HN -0.661 7.301 8.190 -0.380 0.000 0.447 17 A N -1.773 120.873 122.820 -0.289 0.000 1.978 17 A HA -0.362 3.869 4.320 -0.148 0.000 0.220 17 A C 1.774 179.309 177.584 -0.081 0.000 1.170 17 A CA 3.641 55.574 52.037 -0.173 0.000 0.636 17 A CB -0.694 18.195 19.000 -0.184 0.000 0.810 17 A HN -0.256 7.706 8.150 -0.313 0.000 0.448 18 K N -2.606 117.757 120.400 -0.063 0.000 2.167 18 K HA -0.216 4.103 4.320 -0.001 0.000 0.203 18 K C 1.932 178.558 176.600 0.043 0.000 1.052 18 K CA 2.303 58.590 56.287 0.001 0.000 0.956 18 K CB -0.307 32.208 32.500 0.025 0.000 0.735 18 K HN -0.664 7.405 8.250 -0.092 0.126 0.451 19 A N -0.862 121.992 122.820 0.057 0.000 1.872 19 A HA -0.103 4.316 4.320 0.165 0.000 0.214 19 A C 1.688 179.333 177.584 0.103 0.000 1.187 19 A CA 2.391 54.516 52.037 0.146 0.000 0.614 19 A CB -0.217 18.976 19.000 0.322 0.000 0.826 19 A HN -0.419 7.590 8.150 -0.016 0.132 0.442 20 L N -5.231 116.034 121.223 0.070 0.000 2.209 20 L HA -0.181 4.217 4.340 0.096 0.000 0.207 20 L C 0.575 177.483 176.870 0.064 0.000 1.094 20 L CA 0.527 55.418 54.840 0.085 0.000 0.790 20 L CB 0.685 42.815 42.059 0.118 0.000 0.932 20 L HN -0.467 7.777 8.230 0.024 0.000 0.447 21 G N -3.095 105.729 108.800 0.039 0.000 2.151 21 G HA2 -0.227 3.745 3.960 0.020 0.000 0.156 21 G HA3 -0.227 3.753 3.960 0.035 0.000 0.156 21 G C -0.769 174.140 174.900 0.016 0.000 1.017 21 G CA -0.427 44.689 45.100 0.027 0.000 0.686 21 G HN -0.350 7.849 8.290 0.025 0.106 0.503 22 I N -5.598 114.974 120.570 0.003 0.000 3.436 22 I HA 0.601 4.769 4.170 -0.003 0.000 0.296 22 I C -1.562 174.520 176.117 -0.058 0.000 1.143 22 I CA -2.635 58.656 61.300 -0.014 0.000 1.009 22 I CB 1.985 39.990 38.000 0.008 0.000 1.301 22 I HN -0.005 8.108 8.210 -0.003 0.095 0.503 23 S N -0.442 115.213 115.700 -0.075 0.000 2.652 23 S HA 0.244 4.666 4.470 -0.080 0.000 0.270 23 S C 0.501 175.004 174.600 -0.162 0.000 1.243 23 S CA -0.664 57.479 58.200 -0.096 0.000 0.999 23 S CB 1.211 64.367 63.200 -0.075 0.000 0.973 23 S HN -0.033 8.241 8.310 -0.061 0.000 0.544 24 D N 0.760 121.069 120.400 -0.151 0.000 2.178 24 D HA -0.246 4.248 4.640 -0.244 0.000 0.201 24 D C 1.716 177.878 176.300 -0.230 0.000 0.980 24 D CA 3.071 56.955 54.000 -0.194 0.000 0.842 24 D CB -0.885 39.835 40.800 -0.134 0.000 0.948 24 D HN 0.373 8.676 8.370 -0.112 0.000 0.472 25 A N -0.377 122.339 122.820 -0.173 0.000 1.902 25 A HA -0.202 4.029 4.320 -0.148 0.000 0.217 25 A C 2.275 179.723 177.584 -0.226 0.000 1.181 25 A CA 2.870 54.811 52.037 -0.160 0.000 0.623 25 A CB -0.737 18.203 19.000 -0.101 0.000 0.818 25 A HN 0.156 8.204 8.150 -0.136 0.021 0.443 26 A N -1.802 120.869 122.820 -0.249 0.000 1.940 26 A HA -0.275 3.943 4.320 -0.171 0.000 0.219 26 A C 2.309 179.413 177.584 -0.801 0.000 1.176 26 A CA 2.760 54.617 52.037 -0.300 0.000 0.631 26 A CB -0.981 17.924 19.000 -0.158 0.000 0.814 26 A HN -0.455 7.573 8.150 -0.203 0.000 0.446 27 V N -1.974 117.335 119.914 -1.009 0.000 2.261 27 V HA -0.586 1.416 4.120 -3.530 0.000 0.246 27 V C 2.589 178.120 176.094 -0.939 0.000 1.047 27 V CA 3.742 65.041 62.300 -1.668 0.000 1.015 27 V CB -0.092 31.107 31.823 -1.039 0.000 0.642 27 V HN -0.733 6.959 8.190 -0.666 0.099 0.446 28 S N 0.029 115.444 115.700 -0.474 0.000 2.399 28 S HA -0.408 3.965 4.470 -0.162 0.000 0.231 28 S C 2.154 176.675 174.600 -0.133 0.000 1.022 28 S CA 2.626 60.694 58.200 -0.220 0.000 0.983 28 S CB -0.363 62.746 63.200 -0.151 0.000 0.803 28 S HN -0.339 7.706 8.310 -0.441 0.000 0.480 29 Q N 0.118 119.817 119.800 -0.168 0.000 2.291 29 Q HA -0.175 4.156 4.340 -0.015 0.000 0.206 29 Q C -0.004 176.064 176.000 0.113 0.000 0.976 29 Q CA 1.734 57.517 55.803 -0.034 0.000 0.875 29 Q CB 0.188 28.907 28.738 -0.031 0.000 0.927 29 Q HN -0.351 7.655 8.270 -0.275 0.099 0.450 30 W N -2.764 118.521 121.300 -0.026 0.000 2.131 30 W HA -0.286 4.358 4.660 -0.026 0.000 0.357 30 W C 0.349 176.844 176.519 -0.040 0.000 1.312 30 W CA 0.358 57.685 57.345 -0.030 0.000 1.334 30 W CB -0.126 29.315 29.460 -0.031 0.000 1.238 30 W HN -0.616 7.330 8.180 -0.109 0.169 0.626 31 K N -1.544 118.958 120.400 0.169 0.000 2.158 31 K HA 0.258 4.605 4.320 0.046 0.000 0.243 31 K C 1.127 177.678 176.600 -0.083 0.000 1.079 31 K CA -1.661 54.644 56.287 0.030 0.000 0.920 31 K CB 1.677 34.173 32.500 -0.007 0.000 1.400 31 K HN -0.133 8.200 8.250 0.139 0.000 0.561 32 E N -0.970 119.114 120.200 -0.193 0.000 2.233 32 E HA -0.265 3.830 4.350 -0.425 0.000 0.199 32 E C -0.754 175.387 176.600 -0.764 0.000 1.004 32 E CA 2.769 58.871 56.400 -0.497 0.000 0.819 32 E CB 0.234 29.648 29.700 -0.476 0.000 0.738 32 E HN 0.079 8.358 8.360 -0.134 0.000 0.478 33 V N -3.853 115.814 119.914 -0.411 0.000 2.443 33 V HA 0.330 4.426 4.120 -0.351 -0.186 0.293 33 V C 0.500 176.481 176.094 -0.189 0.000 1.021 33 V CA -2.863 59.255 62.300 -0.304 0.000 0.848 33 V CB 0.702 32.380 31.823 -0.241 0.000 0.998 33 V HN -0.670 7.321 8.190 -0.269 0.037 0.424 34 I N 4.455 124.870 120.570 -0.258 0.000 3.045 34 I HA 0.012 3.723 4.170 -0.766 0.000 0.288 34 I C -2.039 173.831 176.117 -0.411 0.000 1.238 34 I CA -1.400 59.544 61.300 -0.593 0.000 1.396 34 I CB -1.282 36.190 38.000 -0.881 0.000 1.355 34 I HN -0.045 8.037 8.210 -0.213 0.000 0.601 35 P HA -0.078 4.259 4.420 -0.138 0.000 0.269 35 P C 0.313 177.432 177.300 -0.301 0.000 1.211 35 P CA -0.153 62.782 63.100 -0.275 0.000 0.781 35 P CB 0.909 32.481 31.700 -0.214 0.000 0.877 36 E N 1.661 121.721 120.200 -0.233 0.000 2.106 36 E HA -0.359 3.455 4.350 -0.893 0.000 0.192 36 E C 1.962 178.463 176.600 -0.166 0.000 0.984 36 E CA 3.459 59.648 56.400 -0.352 0.000 0.806 36 E CB 0.143 29.757 29.700 -0.143 0.000 0.750 36 E HN 0.437 8.728 8.360 -0.116 0.000 0.458 37 K N -2.733 117.599 120.400 -0.113 0.000 2.305 37 K HA -0.103 4.169 4.320 -0.080 0.000 0.199 37 K C 1.720 178.330 176.600 0.016 0.000 1.047 37 K CA 2.433 58.688 56.287 -0.053 0.000 0.976 37 K CB -0.482 31.990 32.500 -0.047 0.000 0.765 37 K HN 0.040 8.209 8.250 -0.110 0.015 0.474 38 D N -0.717 119.644 120.400 -0.066 0.000 2.137 38 D HA -0.078 4.585 4.640 0.038 0.000 0.202 38 D C 1.639 177.887 176.300 -0.087 0.000 0.970 38 D CA 3.078 57.028 54.000 -0.084 0.000 0.837 38 D CB -0.661 39.954 40.800 -0.309 0.000 0.981 38 D HN -0.281 7.873 8.370 -0.140 0.132 0.475 39 A N -0.749 121.987 122.820 -0.140 0.000 2.019 39 A HA -0.216 4.037 4.320 -0.111 0.000 0.219 39 A C 0.996 178.755 177.584 0.290 0.000 1.164 39 A CA 2.369 54.370 52.037 -0.060 0.000 0.644 39 A CB -0.393 18.381 19.000 -0.377 0.000 0.805 39 A HN -0.088 7.921 8.150 -0.234 0.000 0.449 40 Y N 0.134 120.563 120.300 0.214 0.000 2.084 40 Y HA -0.406 4.187 4.550 0.071 0.000 0.279 40 Y C 2.220 178.139 175.900 0.031 0.000 1.119 40 Y CA 3.628 61.746 58.100 0.030 0.000 1.101 40 Y CB 0.052 38.384 38.460 -0.213 0.000 0.989 40 Y HN -0.789 7.659 8.280 0.330 0.030 0.484 41 R N -1.506 119.043 120.500 0.082 0.000 2.159 41 R HA -0.387 3.871 4.340 -0.137 0.000 0.237 41 R C 2.359 178.661 176.300 0.003 0.000 1.131 41 R CA 3.166 59.266 56.100 -0.000 0.000 0.982 41 R CB -0.604 29.764 30.300 0.114 0.000 0.868 41 R HN -0.646 7.793 8.270 0.281 0.000 0.453 42 L N -1.152 120.102 121.223 0.052 0.000 2.127 42 L HA -0.399 4.051 4.340 0.183 0.000 0.211 42 L C 1.390 178.275 176.870 0.025 0.000 1.089 42 L CA 3.288 58.187 54.840 0.098 0.000 0.757 42 L CB -0.369 41.745 42.059 0.091 0.000 0.899 42 L HN -0.092 8.147 8.230 0.067 0.031 0.434 43 E N -0.902 119.279 120.200 -0.033 0.000 2.268 43 E HA -0.244 4.072 4.350 -0.057 0.000 0.195 43 E C 1.812 178.358 176.600 -0.090 0.000 0.995 43 E CA 2.436 58.796 56.400 -0.066 0.000 0.836 43 E CB -0.149 29.512 29.700 -0.066 0.000 0.763 43 E HN -0.192 8.015 8.360 -0.035 0.132 0.491 44 I N -1.989 118.521 120.570 -0.100 0.000 2.385 44 I HA -0.249 3.874 4.170 -0.079 0.000 0.244 44 I C 2.348 178.460 176.117 -0.010 0.000 1.089 44 I CA 3.032 64.288 61.300 -0.073 0.000 1.410 44 I CB 0.446 38.390 38.000 -0.094 0.000 1.117 44 I HN -0.329 7.643 8.210 -0.110 0.173 0.429 45 V N -2.141 117.797 119.914 0.040 0.000 2.392 45 V HA -0.341 3.830 4.120 0.085 0.000 0.249 45 V C 1.296 177.427 176.094 0.061 0.000 1.059 45 V CA 3.565 65.925 62.300 0.101 0.000 1.051 45 V CB -0.519 31.447 31.823 0.239 0.000 0.658 45 V HN -0.270 7.946 8.190 0.043 0.000 0.455 46 T N -5.563 108.983 114.554 -0.014 0.000 3.194 46 T HA -0.200 4.184 4.350 0.057 0.000 0.251 46 T C 0.283 174.982 174.700 -0.003 0.000 1.132 46 T CA -0.168 61.875 62.100 -0.095 0.000 1.028 46 T CB 0.398 68.953 68.868 -0.521 0.000 0.976 46 T HN -0.534 7.685 8.240 -0.012 0.014 0.535 47 A N 0.448 123.267 122.820 -0.003 0.000 2.925 47 A HA -0.358 4.012 4.320 -0.004 -0.053 0.265 47 A C -0.047 177.531 177.584 -0.011 0.000 1.419 47 A CA 0.560 52.597 52.037 0.001 0.000 0.807 47 A CB -2.097 16.913 19.000 0.016 0.000 1.043 47 A HN -0.142 7.785 8.150 -0.003 0.221 0.600 48 G N -5.184 103.597 108.800 -0.032 0.000 2.160 48 G HA2 -0.378 3.668 3.960 -0.041 0.000 0.244 48 G HA3 -0.378 3.569 3.960 -0.022 0.000 0.244 48 G C -0.036 174.850 174.900 -0.024 0.000 1.022 48 G CA 0.334 45.416 45.100 -0.031 0.000 0.741 48 G HN 0.144 8.306 8.290 -0.044 0.102 0.508 49 A N 0.703 123.498 122.820 -0.042 0.000 1.841 49 A HA -0.251 4.077 4.320 0.014 0.000 0.216 49 A C -0.022 177.542 177.584 -0.032 0.000 1.199 49 A CA 2.245 54.265 52.037 -0.029 0.000 0.621 49 A CB 0.535 19.493 19.000 -0.070 0.000 0.835 49 A HN -0.451 7.528 8.150 -0.067 0.131 0.445 50 L N -0.993 120.191 121.223 -0.065 0.000 2.264 50 L HA 0.071 4.404 4.340 -0.011 0.000 0.289 50 L C -1.111 175.762 176.870 0.005 0.000 1.044 50 L CA -1.320 53.504 54.840 -0.027 0.000 0.807 50 L CB 0.485 42.523 42.059 -0.035 0.000 1.192 50 L HN -0.685 7.473 8.230 -0.119 0.000 0.425 51 K N 2.609 123.023 120.400 0.023 0.000 2.349 51 K HA -0.087 4.441 4.320 0.061 -0.171 0.289 51 K C -0.917 175.747 176.600 0.106 0.000 1.064 51 K CA -0.571 55.751 56.287 0.059 0.000 0.947 51 K CB 0.413 32.942 32.500 0.047 0.000 1.007 51 K HN 0.011 8.270 8.250 0.015 0.000 0.478 52 Y N 5.879 126.200 120.300 0.035 0.000 2.526 52 Y HA -0.209 4.424 4.550 0.139 0.000 0.330 52 Y C -0.654 175.318 175.900 0.122 0.000 1.156 52 Y CA 1.524 59.681 58.100 0.096 0.000 1.419 52 Y CB 0.838 39.340 38.460 0.071 0.000 1.250 52 Y HN 0.082 8.684 8.280 0.228 -0.185 0.540 53 Q N 4.238 124.200 119.800 0.269 0.000 2.372 53 Q HA 0.187 4.704 4.340 0.295 0.000 0.273 53 Q C -1.090 175.106 176.000 0.325 0.000 1.078 53 Q CA -1.583 54.373 55.803 0.256 0.000 0.806 53 Q CB 2.690 31.474 28.738 0.077 0.000 1.332 53 Q HN -0.171 8.065 8.270 -0.057 0.000 0.435 54 E N 4.004 124.385 120.200 0.301 0.000 2.422 54 E HA -0.079 4.560 4.350 0.483 0.000 0.267 54 E C -1.064 175.595 176.600 0.099 0.000 1.466 54 E CA -0.038 56.533 56.400 0.284 0.000 1.767 54 E CB -1.667 28.164 29.700 0.217 0.000 1.471 54 E HN 0.430 8.933 8.360 0.239 0.000 0.446 55 N N 0.119 118.804 118.700 -0.025 0.000 2.319 55 N HA -0.074 4.644 4.740 -0.036 0.000 0.189 55 N C 0.489 175.894 175.510 -0.174 0.000 1.042 55 N CA 2.689 55.684 53.050 -0.091 0.000 0.879 55 N CB 0.135 38.558 38.487 -0.106 0.000 1.052 55 N HN -0.375 7.868 8.380 -0.053 0.105 0.446 56 A N -2.301 120.274 122.820 -0.408 0.000 2.218 56 A HA 0.041 4.218 4.320 -0.238 0.000 0.209 56 A C -0.054 177.282 177.584 -0.413 0.000 1.168 56 A CA 1.618 53.386 52.037 -0.449 0.000 0.804 56 A CB -0.299 18.362 19.000 -0.564 0.000 0.834 56 A HN 0.136 7.952 8.150 -0.556 0.000 0.482 57 Y N -4.251 116.050 120.300 0.001 0.000 2.756 57 Y HA 0.107 4.664 4.550 0.012 0.000 0.300 57 Y C -1.273 174.655 175.900 0.046 0.000 1.113 57 Y CA -1.803 56.318 58.100 0.036 0.000 1.291 57 Y CB -0.483 38.046 38.460 0.116 0.000 1.175 57 Y HN -0.493 7.521 8.280 -0.344 0.060 0.534 58 R N 1.286 121.845 120.500 0.098 0.000 2.407 58 R HA 0.275 4.669 4.340 0.090 0.000 0.298 58 R C -0.856 175.467 176.300 0.038 0.000 1.166 58 R CA -0.730 55.413 56.100 0.072 0.000 1.006 58 R CB -0.360 29.973 30.300 0.055 0.000 1.145 58 R HN -0.365 7.834 8.270 0.025 0.086 0.538 59 Q N 4.518 124.342 119.800 0.040 0.000 3.090 59 Q HA 0.165 4.515 4.340 0.017 0.000 0.241 59 Q C -1.176 174.837 176.000 0.021 0.000 0.958 59 Q CA 0.339 56.157 55.803 0.024 0.000 0.715 59 Q CB 0.950 29.702 28.738 0.024 0.000 1.298 59 Q HN 0.391 8.693 8.270 0.052 0.000 0.468 60 A N 0.253 123.084 122.820 0.017 0.000 3.464 60 A HA 0.212 4.539 4.320 0.012 0.000 0.243 60 A C -1.704 175.886 177.584 0.010 0.000 1.100 60 A CA 0.533 52.578 52.037 0.013 0.000 0.957 60 A CB 0.350 19.359 19.000 0.014 0.000 1.340 60 A HN 0.163 8.323 8.150 0.017 0.000 0.645 61 A N 0.000 122.825 122.820 0.008 0.000 2.254 61 A HA 0.000 4.324 4.320 0.006 0.000 0.244 61 A CA 0.000 52.041 52.037 0.006 0.000 0.836 61 A CB 0.000 19.003 19.000 0.006 0.000 0.831 61 A HN 0.000 8.155 8.150 0.008 0.000 0.486