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 1zzf_1_B DATA FIRST_RESID 1 DATA SEQUENCE MTPIVHLKGD ANTLKCLRYR FKKHCTLYTA VSSTWHWTGH NVKHKSAIVT DATA SEQUENCE LTYDSEWQRD QFLSQVKIPK TITVSTGFMS I 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 4.513 4.480 0.055 0.000 0.227 1 M C 0.000 176.338 176.300 0.063 0.000 1.140 1 M CA 0.000 55.333 55.300 0.055 0.000 0.988 1 M CB 0.000 32.637 32.600 0.062 0.000 1.302 2 T N -0.155 114.448 114.554 0.081 0.000 3.237 2 T HA 0.675 5.079 4.350 0.091 0.000 0.319 2 T C -3.095 171.674 174.700 0.114 0.000 1.037 2 T CA -1.625 60.527 62.100 0.087 0.000 1.048 2 T CB 1.188 70.091 68.868 0.058 0.000 1.081 2 T HN 0.214 8.509 8.240 0.090 0.000 0.455 3 P HA 0.380 5.001 4.420 0.165 -0.102 0.278 3 P C -1.455 175.946 177.300 0.167 0.000 1.238 3 P CA -0.496 62.698 63.100 0.156 0.000 0.794 3 P CB 0.864 32.648 31.700 0.139 0.000 0.955 4 I N -4.661 115.958 120.570 0.082 0.000 3.074 4 I HA 0.938 5.334 4.170 0.169 -0.124 0.310 4 I C -2.173 173.897 176.117 -0.079 0.000 1.153 4 I CA -2.298 59.020 61.300 0.030 0.000 0.993 4 I CB 4.413 42.356 38.000 -0.096 0.000 1.237 4 I HN -0.323 7.909 8.210 0.038 0.000 0.443 5 V N -1.845 118.001 119.914 -0.112 0.000 3.001 5 V HA 0.739 4.968 4.120 -0.128 -0.185 0.314 5 V C -1.101 174.822 176.094 -0.286 0.000 1.099 5 V CA -2.757 59.461 62.300 -0.136 0.000 0.989 5 V CB 4.001 35.853 31.823 0.047 0.000 1.040 5 V HN 0.271 8.412 8.190 -0.082 0.000 0.434 6 H N 2.773 121.907 119.070 0.108 0.000 2.658 6 H HA 0.442 5.081 4.556 0.139 0.000 0.337 6 H C -1.313 174.050 175.328 0.059 0.000 1.009 6 H CA -1.680 54.440 56.048 0.120 0.000 1.231 6 H CB 2.501 32.375 29.762 0.186 0.000 1.508 6 H HN 0.145 8.478 8.280 0.089 0.000 0.517 7 L N 5.641 126.938 121.223 0.123 0.000 2.295 7 L HA 0.501 5.111 4.340 0.081 -0.222 0.281 7 L C -1.852 174.985 176.870 -0.056 0.000 1.018 7 L CA -0.922 53.946 54.840 0.047 0.000 0.841 7 L CB 1.663 43.749 42.059 0.045 0.000 1.218 7 L HN -0.145 8.152 8.230 0.113 0.000 0.424 8 K N 4.450 124.834 120.400 -0.027 0.000 2.164 8 K HA 0.580 4.920 4.320 -0.197 -0.137 0.258 8 K C -0.867 175.715 176.600 -0.030 0.000 0.951 8 K CA -1.710 54.529 56.287 -0.080 0.000 0.844 8 K CB 3.126 35.625 32.500 -0.002 0.000 1.099 8 K HN -0.437 7.834 8.250 0.035 0.000 0.435 9 G N 3.589 112.358 108.800 -0.051 0.000 2.399 9 G HA2 0.049 4.005 3.960 -0.008 0.000 0.256 9 G HA3 0.049 4.135 3.960 -0.013 -0.133 0.256 9 G C -2.755 172.120 174.900 -0.042 0.000 1.236 9 G CA 0.390 45.475 45.100 -0.024 0.000 0.914 9 G HN -0.188 8.045 8.290 -0.094 0.000 0.482 10 D N 1.149 121.529 120.400 -0.033 0.000 2.351 10 D HA 0.132 4.740 4.640 -0.054 0.000 0.251 10 D C 0.397 176.669 176.300 -0.047 0.000 1.137 10 D CA 0.172 54.146 54.000 -0.044 0.000 0.879 10 D CB 0.829 41.609 40.800 -0.034 0.000 1.181 10 D HN -0.240 8.117 8.370 -0.021 0.000 0.448 11 A N 4.750 127.535 122.820 -0.058 0.000 1.972 11 A HA -0.431 3.855 4.320 -0.055 0.000 0.219 11 A C 0.450 178.013 177.584 -0.034 0.000 1.169 11 A CA 3.665 55.672 52.037 -0.050 0.000 0.635 11 A CB -0.203 18.767 19.000 -0.050 0.000 0.810 11 A HN 0.684 8.794 8.150 -0.067 0.000 0.446 12 N N -2.672 116.007 118.700 -0.036 0.000 2.120 12 N HA -0.324 4.397 4.740 -0.031 0.000 0.188 12 N C 1.600 177.093 175.510 -0.028 0.000 1.024 12 N CA 3.498 56.529 53.050 -0.033 0.000 0.852 12 N CB -0.226 38.239 38.487 -0.037 0.000 1.003 12 N HN 0.300 8.632 8.380 -0.043 0.022 0.424 13 T N -0.433 114.106 114.554 -0.024 0.000 2.857 13 T HA -0.218 4.118 4.350 -0.023 0.000 0.266 13 T C 1.850 176.550 174.700 0.001 0.000 1.048 13 T CA 3.187 65.278 62.100 -0.015 0.000 1.139 13 T CB -0.100 68.762 68.868 -0.010 0.000 0.874 13 T HN -0.798 7.426 8.240 -0.026 0.000 0.455 14 L N 1.305 122.531 121.223 0.005 0.000 2.046 14 L HA -0.430 3.950 4.340 0.066 0.000 0.208 14 L C 1.852 178.745 176.870 0.039 0.000 1.077 14 L CA 3.316 58.174 54.840 0.030 0.000 0.747 14 L CB -0.635 41.420 42.059 -0.007 0.000 0.896 14 L HN -0.106 8.118 8.230 -0.010 0.000 0.432 15 K N -0.540 119.869 120.400 0.015 0.000 2.057 15 K HA -0.382 3.962 4.320 0.039 0.000 0.207 15 K C 1.999 178.617 176.600 0.030 0.000 1.049 15 K CA 3.359 59.661 56.287 0.024 0.000 0.931 15 K CB -0.450 32.052 32.500 0.003 0.000 0.714 15 K HN 0.032 8.281 8.250 -0.002 0.000 0.440 16 C N -1.305 117.992 119.300 -0.004 0.000 2.450 16 C HA -0.217 4.218 4.460 -0.041 0.000 0.279 16 C C 2.225 177.196 174.990 -0.032 0.000 1.335 16 C CA 3.268 62.269 59.018 -0.029 0.000 1.749 16 C CB -0.609 27.096 27.740 -0.058 0.000 1.963 16 C HN -0.699 7.524 8.230 -0.012 0.000 0.501 17 L N -0.225 120.973 121.223 -0.041 0.000 2.093 17 L HA -0.436 3.693 4.340 -0.352 0.000 0.208 17 L C 2.211 178.964 176.870 -0.195 0.000 1.085 17 L CA 2.987 57.721 54.840 -0.178 0.000 0.755 17 L CB -0.341 41.757 42.059 0.065 0.000 0.904 17 L HN 0.007 8.149 8.230 -0.001 0.088 0.435 18 R N -1.883 118.690 120.500 0.121 0.000 2.081 18 R HA -0.387 4.255 4.340 0.504 0.000 0.235 18 R C 2.349 178.718 176.300 0.116 0.000 1.131 18 R CA 2.560 58.800 56.100 0.234 0.000 0.960 18 R CB -0.767 29.624 30.300 0.151 0.000 0.856 18 R HN -0.069 8.269 8.270 0.113 0.000 0.436 19 Y N -0.521 119.747 120.300 -0.053 0.000 2.181 19 Y HA -0.359 4.177 4.550 -0.024 0.000 0.288 19 Y C 2.604 178.428 175.900 -0.126 0.000 1.146 19 Y CA 3.169 61.229 58.100 -0.066 0.000 1.164 19 Y CB 0.093 38.509 38.460 -0.074 0.000 0.982 19 Y HN -0.694 7.687 8.280 0.181 0.008 0.515 20 R N -0.482 119.946 120.500 -0.120 0.000 2.148 20 R HA -0.305 3.925 4.340 -0.183 0.000 0.227 20 R C 2.561 178.654 176.300 -0.345 0.000 1.103 20 R CA 2.970 58.891 56.100 -0.298 0.000 0.983 20 R CB -0.262 29.769 30.300 -0.448 0.000 0.874 20 R HN -0.707 7.410 8.270 -0.102 0.092 0.451 21 F N -3.488 116.445 119.950 -0.027 0.000 2.661 21 F HA 0.082 4.668 4.527 0.099 0.000 0.298 21 F C 1.784 177.590 175.800 0.011 0.000 1.137 21 F CA -0.327 57.696 58.000 0.038 0.000 1.454 21 F CB -0.824 38.222 39.000 0.076 0.000 1.103 21 F HN -0.401 7.578 8.300 -0.326 0.125 0.577 22 K N -0.522 119.898 120.400 0.033 0.000 2.074 22 K HA -0.415 3.957 4.320 0.087 0.000 0.209 22 K C 1.472 178.071 176.600 -0.002 0.000 1.048 22 K CA 3.221 59.501 56.287 -0.012 0.000 0.926 22 K CB -0.337 32.024 32.500 -0.232 0.000 0.713 22 K HN -0.556 7.474 8.250 -0.082 0.171 0.444 23 K N -4.240 116.083 120.400 -0.129 0.000 2.209 23 K HA -0.219 4.053 4.320 -0.079 0.000 0.204 23 K C 2.157 178.759 176.600 0.004 0.000 1.048 23 K CA 1.949 58.155 56.287 -0.134 0.000 0.940 23 K CB -0.315 32.012 32.500 -0.289 0.000 0.729 23 K HN -0.352 7.762 8.250 -0.219 0.006 0.451 24 H N 1.360 120.535 119.070 0.174 0.000 2.672 24 H HA 0.172 4.811 4.556 0.138 0.000 0.262 24 H C -0.086 175.409 175.328 0.279 0.000 1.577 24 H CA -1.725 54.452 56.048 0.215 0.000 1.183 24 H CB -1.756 28.180 29.762 0.290 0.000 1.546 24 H HN -0.218 7.949 8.280 0.056 0.146 0.502 25 C N 0.085 119.544 119.300 0.264 0.000 2.419 25 C HA -0.202 4.424 4.460 0.276 0.000 0.283 25 C C 0.696 175.487 174.990 -0.330 0.000 1.373 25 C CA 1.649 60.699 59.018 0.054 0.000 1.781 25 C CB -0.612 27.149 27.740 0.036 0.000 1.886 25 C HN -0.312 7.949 8.230 0.195 0.086 0.520 26 T N -1.885 112.608 114.554 -0.101 0.000 3.278 26 T HA -0.099 4.119 4.350 -0.220 0.000 0.251 26 T C -0.183 174.475 174.700 -0.070 0.000 1.039 26 T CA 0.171 62.194 62.100 -0.129 0.000 0.935 26 T CB -1.025 67.830 68.868 -0.022 0.000 1.034 26 T HN -0.018 8.211 8.240 0.047 0.039 0.575 27 L N -0.039 121.172 121.223 -0.021 0.000 2.857 27 L HA 0.237 4.673 4.340 0.161 0.000 0.249 27 L C -2.202 174.842 176.870 0.289 0.000 1.172 27 L CA -0.543 54.429 54.840 0.221 0.000 0.980 27 L CB 0.884 43.175 42.059 0.387 0.000 1.299 27 L HN -0.617 7.457 8.230 -0.097 0.097 0.535 28 Y N -8.680 111.610 120.300 -0.017 0.000 2.662 28 Y HA 0.151 4.476 4.550 -0.376 0.000 0.334 28 Y C -1.764 174.027 175.900 -0.181 0.000 1.185 28 Y CA -1.425 56.522 58.100 -0.255 0.000 1.074 28 Y CB 0.837 39.063 38.460 -0.390 0.000 1.330 28 Y HN -0.985 6.892 8.280 -0.573 0.060 0.458 29 T N 1.272 115.757 114.554 -0.114 0.000 2.894 29 T HA -0.147 4.132 4.350 -0.119 0.000 0.258 29 T C -0.060 174.656 174.700 0.027 0.000 1.043 29 T CA 2.044 64.097 62.100 -0.079 0.000 1.141 29 T CB 0.577 69.407 68.868 -0.064 0.000 0.873 29 T HN 0.132 8.240 8.240 -0.220 0.000 0.449 30 A N -1.863 121.029 122.820 0.120 0.000 2.586 30 A HA 0.182 4.646 4.320 0.240 0.000 0.291 30 A C -3.206 174.382 177.584 0.007 0.000 1.062 30 A CA -0.185 51.931 52.037 0.132 0.000 0.666 30 A CB 1.598 20.616 19.000 0.030 0.000 1.281 30 A HN -0.567 7.601 8.150 0.030 0.000 0.421 31 V N -0.753 119.142 119.914 -0.032 0.000 2.588 31 V HA 0.504 4.522 4.120 -0.169 0.000 0.304 31 V C -0.356 175.716 176.094 -0.037 0.000 1.042 31 V CA -0.945 61.281 62.300 -0.123 0.000 0.877 31 V CB 3.035 34.720 31.823 -0.231 0.000 0.996 31 V HN 0.213 8.421 8.190 0.030 0.000 0.425 32 S N 7.889 123.586 115.700 -0.005 0.000 2.686 32 S HA 0.242 4.730 4.470 0.031 0.000 0.270 32 S C -0.742 173.902 174.600 0.072 0.000 1.194 32 S CA 0.146 58.376 58.200 0.050 0.000 0.990 32 S CB 0.913 64.174 63.200 0.101 0.000 1.029 32 S HN 0.128 8.430 8.310 -0.014 0.000 0.560 33 S N 0.069 115.828 115.700 0.099 0.000 2.549 33 S HA -0.022 4.481 4.470 0.056 0.000 0.260 33 S C -0.454 174.221 174.600 0.126 0.000 1.217 33 S CA 0.498 58.753 58.200 0.092 0.000 1.001 33 S CB 0.676 63.926 63.200 0.083 0.000 1.059 33 S HN -0.036 8.331 8.310 0.094 0.000 0.537 34 T N 2.444 117.045 114.554 0.078 0.000 2.794 34 T HA 0.674 5.158 4.350 -0.162 -0.230 0.280 34 T C -0.689 174.032 174.700 0.036 0.000 0.987 34 T CA 0.131 62.213 62.100 -0.031 0.000 0.993 34 T CB 1.055 69.901 68.868 -0.037 0.000 0.939 34 T HN 0.059 8.341 8.240 0.070 0.000 0.449 35 W N 5.679 126.915 121.300 -0.106 0.000 3.029 35 W HA 0.424 4.937 4.660 -0.246 0.000 0.339 35 W C -3.109 173.267 176.519 -0.237 0.000 1.198 35 W CA -1.989 55.218 57.345 -0.230 0.000 1.148 35 W CB 2.026 31.315 29.460 -0.286 0.000 1.451 35 W HN 0.748 8.383 8.180 -0.907 0.000 0.564 36 H N -5.925 113.177 119.070 0.052 0.000 2.985 36 H HA 0.405 4.737 4.556 -0.374 0.000 0.360 36 H C -1.597 173.729 175.328 -0.004 0.000 1.221 36 H CA -2.098 53.880 56.048 -0.117 0.000 1.121 36 H CB 1.658 31.391 29.762 -0.048 0.000 1.854 36 H HN 0.010 7.929 8.280 -0.603 0.000 0.551 37 W N -0.048 121.455 121.300 0.339 0.000 2.137 37 W HA -0.050 4.739 4.660 0.216 0.000 0.344 37 W C -0.352 176.351 176.519 0.307 0.000 1.286 37 W CA 0.158 57.656 57.345 0.255 0.000 1.240 37 W CB 0.677 30.239 29.460 0.169 0.000 1.141 37 W HN 0.165 8.460 8.180 0.191 0.000 0.579 38 T N -0.766 114.093 114.554 0.508 0.000 2.906 38 T HA 0.277 4.836 4.350 0.348 0.000 0.295 38 T C -0.763 174.091 174.700 0.258 0.000 1.061 38 T CA -2.163 60.143 62.100 0.343 0.000 1.000 38 T CB 1.147 70.175 68.868 0.266 0.000 1.103 38 T HN -0.175 8.404 8.240 0.565 0.000 0.486 39 G N 4.365 113.288 108.800 0.204 0.000 3.686 39 G HA2 0.052 4.134 3.960 0.203 0.000 0.132 39 G HA3 0.052 4.187 3.960 0.292 0.000 0.132 39 G C -1.318 173.743 174.900 0.269 0.000 1.319 39 G CA 0.516 45.758 45.100 0.236 0.000 1.060 39 G HN 0.333 8.728 8.290 0.175 0.000 0.487 40 H N -1.730 117.384 119.070 0.074 0.000 2.942 40 H HA 0.109 4.699 4.556 0.056 0.000 0.316 40 H C -1.117 174.246 175.328 0.059 0.000 1.323 40 H CA -1.389 54.693 56.048 0.057 0.000 1.144 40 H CB 1.246 31.031 29.762 0.039 0.000 1.866 40 H HN -0.689 7.559 8.280 -0.053 0.000 0.545 41 N N -0.338 118.372 118.700 0.017 0.000 2.693 41 N HA -0.275 4.484 4.740 0.032 0.000 0.249 41 N C -1.149 174.343 175.510 -0.030 0.000 1.119 41 N CA 0.478 53.507 53.050 -0.035 0.000 0.717 41 N CB -0.536 37.867 38.487 -0.140 0.000 1.071 41 N HN 0.220 8.695 8.380 0.158 0.000 0.555 42 V N -5.533 114.386 119.914 0.008 0.000 4.697 42 V HA -0.361 3.793 4.120 0.057 0.000 0.409 42 V C -1.227 174.933 176.094 0.110 0.000 0.683 42 V CA 1.369 63.701 62.300 0.054 0.000 1.630 42 V CB -1.105 30.742 31.823 0.040 0.000 1.964 42 V HN -0.217 7.948 8.190 0.025 0.041 0.478 43 K N 7.620 128.077 120.400 0.095 0.000 2.404 43 K HA 0.210 4.524 4.320 -0.010 0.000 0.257 43 K C -1.160 175.415 176.600 -0.041 0.000 1.026 43 K CA -0.676 55.632 56.287 0.035 0.000 0.951 43 K CB 0.033 32.537 32.500 0.007 0.000 1.203 43 K HN 0.231 8.542 8.250 0.101 0.000 0.446 44 H N -0.213 118.628 119.070 -0.383 0.000 3.297 44 H HA 0.274 3.483 4.556 -2.245 0.000 0.254 44 H C 0.176 175.186 175.328 -0.529 0.000 1.192 44 H CA -0.531 54.969 56.048 -0.913 0.000 1.058 44 H CB 0.134 29.642 29.762 -0.423 0.000 1.777 44 H HN 0.517 8.655 8.280 -0.237 0.000 0.696 45 K N 0.934 120.935 120.400 -0.665 0.000 2.103 45 K HA -0.221 3.802 4.320 -0.494 0.000 0.204 45 K C 0.264 176.709 176.600 -0.259 0.000 1.052 45 K CA 1.873 57.889 56.287 -0.453 0.000 0.945 45 K CB 0.053 32.347 32.500 -0.343 0.000 0.722 45 K HN 0.057 7.978 8.250 -0.548 0.000 0.443 46 S N -2.482 113.092 115.700 -0.211 0.000 2.600 46 S HA 0.029 4.446 4.470 -0.089 0.000 0.265 46 S C -0.899 173.655 174.600 -0.077 0.000 1.325 46 S CA 0.831 58.972 58.200 -0.099 0.000 1.002 46 S CB 0.874 64.066 63.200 -0.015 0.000 0.921 46 S HN -0.563 7.601 8.310 -0.244 0.000 0.554 47 A N 1.049 123.807 122.820 -0.103 0.000 2.488 47 A HA 0.350 4.696 4.320 -0.106 -0.089 0.298 47 A C -2.578 174.803 177.584 -0.339 0.000 1.044 47 A CA -0.500 51.442 52.037 -0.159 0.000 0.693 47 A CB 3.199 22.136 19.000 -0.106 0.000 1.272 47 A HN 0.044 8.131 8.150 -0.106 0.000 0.402 48 I N 0.426 120.597 120.570 -0.665 0.000 2.934 48 I HA 0.944 5.001 4.170 -0.566 -0.227 0.306 48 I C -1.434 174.116 176.117 -0.945 0.000 1.110 48 I CA -2.157 58.567 61.300 -0.959 0.000 1.019 48 I CB 5.102 42.006 38.000 -1.826 0.000 1.227 48 I HN 0.697 8.388 8.210 -0.702 0.097 0.434 49 V N 2.416 122.030 119.914 -0.500 0.000 2.577 49 V HA 0.588 4.789 4.120 -0.135 -0.162 0.303 49 V C -1.671 174.505 176.094 0.136 0.000 1.042 49 V CA -2.876 59.336 62.300 -0.147 0.000 0.872 49 V CB 3.644 35.414 31.823 -0.088 0.000 0.998 49 V HN -0.090 7.877 8.190 -0.370 0.000 0.423 50 T N 10.541 125.317 114.554 0.371 0.000 2.780 50 T HA 0.318 4.906 4.350 0.396 0.000 0.294 50 T C -1.591 173.126 174.700 0.028 0.000 0.949 50 T CA 1.031 63.324 62.100 0.322 0.000 1.074 50 T CB 0.572 69.668 68.868 0.381 0.000 0.910 50 T HN 0.383 8.892 8.240 0.449 0.000 0.501 51 L N 8.165 129.326 121.223 -0.103 0.000 2.365 51 L HA 0.678 4.844 4.340 -0.290 0.000 0.273 51 L C -1.656 175.018 176.870 -0.326 0.000 1.000 51 L CA -1.750 52.914 54.840 -0.294 0.000 0.819 51 L CB 3.990 45.795 42.059 -0.423 0.000 1.284 51 L HN 0.089 8.257 8.230 -0.104 0.000 0.418 52 T N 2.015 116.330 114.554 -0.399 0.000 2.885 52 T HA 0.565 4.980 4.350 -0.101 -0.125 0.285 52 T C -1.116 173.281 174.700 -0.506 0.000 1.019 52 T CA -2.193 59.745 62.100 -0.269 0.000 1.010 52 T CB 2.506 71.301 68.868 -0.122 0.000 1.022 52 T HN -0.077 7.931 8.240 -0.387 0.000 0.466 53 Y N 0.736 120.998 120.300 -0.063 0.000 2.524 53 Y HA 0.109 4.634 4.550 -0.041 0.000 0.344 53 Y C -1.061 174.837 175.900 -0.004 0.000 1.012 53 Y CA -0.435 57.641 58.100 -0.041 0.000 1.068 53 Y CB 3.380 41.808 38.460 -0.054 0.000 1.249 53 Y HN -0.044 8.349 8.280 0.189 0.000 0.468 54 D N 0.143 120.630 120.400 0.145 0.000 2.323 54 D HA -0.105 4.575 4.640 0.067 0.000 0.209 54 D C -0.657 175.714 176.300 0.118 0.000 0.973 54 D CA 0.991 55.048 54.000 0.096 0.000 0.874 54 D CB 0.729 41.569 40.800 0.066 0.000 0.930 54 D HN 0.361 8.823 8.370 0.153 0.000 0.521 55 S N -3.683 112.115 115.700 0.163 0.000 2.595 55 S HA 0.118 4.656 4.470 0.112 0.000 0.270 55 S C -0.994 173.695 174.600 0.148 0.000 1.145 55 S CA -0.719 57.568 58.200 0.145 0.000 0.825 55 S CB 2.389 65.683 63.200 0.156 0.000 1.107 55 S HN -0.969 7.429 8.310 0.214 0.040 0.461 56 E N 3.293 123.566 120.200 0.122 0.000 2.209 56 E HA -0.352 4.008 4.350 0.018 0.000 0.196 56 E C 1.184 177.863 176.600 0.132 0.000 0.993 56 E CA 3.506 59.956 56.400 0.083 0.000 0.819 56 E CB 0.135 29.882 29.700 0.079 0.000 0.745 56 E HN 0.568 8.994 8.360 0.109 0.000 0.477 57 W N -0.949 120.344 121.300 -0.012 0.000 2.381 57 W HA -0.244 4.409 4.660 -0.012 0.000 0.301 57 W C 1.601 178.127 176.519 0.012 0.000 1.205 57 W CA 2.608 59.951 57.345 -0.003 0.000 1.285 57 W CB -0.106 29.358 29.460 0.006 0.000 1.133 57 W HN 0.002 8.363 8.180 0.355 0.032 0.521 58 Q N -0.036 119.828 119.800 0.106 0.000 2.084 58 Q HA -0.415 3.924 4.340 -0.001 0.000 0.202 58 Q C 2.319 178.306 176.000 -0.021 0.000 0.978 58 Q CA 3.319 59.167 55.803 0.074 0.000 0.844 58 Q CB -0.207 28.681 28.738 0.250 0.000 0.898 58 Q HN -0.568 7.847 8.270 0.242 0.000 0.426 59 R N -0.618 119.725 120.500 -0.261 0.000 2.081 59 R HA -0.390 2.973 4.340 -1.629 0.000 0.235 59 R C 2.114 178.196 176.300 -0.364 0.000 1.131 59 R CA 3.920 59.528 56.100 -0.821 0.000 0.960 59 R CB -0.220 29.586 30.300 -0.823 0.000 0.856 59 R HN -0.611 7.579 8.270 -0.133 0.000 0.436 60 D N -1.295 118.940 120.400 -0.274 0.000 2.117 60 D HA -0.260 4.273 4.640 -0.179 0.000 0.197 60 D C 2.469 178.611 176.300 -0.264 0.000 0.987 60 D CA 3.180 57.033 54.000 -0.246 0.000 0.829 60 D CB -0.452 40.176 40.800 -0.287 0.000 0.961 60 D HN -0.331 7.892 8.370 -0.245 0.000 0.460 61 Q N -0.816 118.774 119.800 -0.349 0.000 2.079 61 Q HA -0.256 3.895 4.340 -0.315 0.000 0.200 61 Q C 2.890 178.821 176.000 -0.115 0.000 0.974 61 Q CA 2.588 58.219 55.803 -0.285 0.000 0.840 61 Q CB 0.177 28.709 28.738 -0.342 0.000 0.898 61 Q HN -0.560 7.449 8.270 -0.434 0.000 0.430 62 F N 1.616 121.472 119.950 -0.157 0.000 2.202 62 F HA -0.304 4.272 4.527 -0.049 -0.078 0.301 62 F C 1.557 177.306 175.800 -0.086 0.000 1.082 62 F CA 3.030 60.992 58.000 -0.063 0.000 1.313 62 F CB 0.207 39.265 39.000 0.097 0.000 1.024 62 F HN 0.001 8.361 8.300 0.100 0.000 0.495 63 L N -3.810 117.437 121.223 0.040 0.000 2.056 63 L HA -0.287 4.085 4.340 0.054 0.000 0.207 63 L C 0.589 177.403 176.870 -0.093 0.000 1.078 63 L CA 2.777 57.610 54.840 -0.012 0.000 0.749 63 L CB -0.069 41.971 42.059 -0.031 0.000 0.901 63 L HN -0.510 7.607 8.230 0.025 0.128 0.433 64 S N -3.757 111.872 115.700 -0.120 0.000 2.575 64 S HA 0.091 4.508 4.470 -0.088 0.000 0.237 64 S C -0.342 174.175 174.600 -0.139 0.000 0.975 64 S CA 0.359 58.492 58.200 -0.113 0.000 0.960 64 S CB 0.142 63.279 63.200 -0.104 0.000 0.822 64 S HN -0.572 7.569 8.310 -0.128 0.092 0.472 65 Q N -0.099 119.577 119.800 -0.206 0.000 2.471 65 Q HA 0.059 4.300 4.340 -0.164 0.000 0.241 65 Q C -0.349 175.517 176.000 -0.223 0.000 0.886 65 Q CA 0.627 56.295 55.803 -0.224 0.000 0.953 65 Q CB 2.592 31.166 28.738 -0.272 0.000 1.108 65 Q HN -0.561 7.362 8.270 -0.253 0.195 0.575 66 V N -2.697 117.001 119.914 -0.361 0.000 2.539 66 V HA 0.217 4.390 4.120 0.089 0.000 0.292 66 V C -1.483 174.586 176.094 -0.041 0.000 1.045 66 V CA -1.348 60.853 62.300 -0.165 0.000 0.945 66 V CB 0.891 32.321 31.823 -0.655 0.000 0.993 66 V HN -0.710 7.160 8.190 -0.533 0.000 0.464 67 K N 5.422 125.873 120.400 0.085 0.000 2.156 67 K HA 0.164 4.495 4.320 0.019 0.000 0.271 67 K C -0.737 175.923 176.600 0.100 0.000 0.995 67 K CA -0.352 55.968 56.287 0.054 0.000 0.890 67 K CB 0.793 33.312 32.500 0.032 0.000 1.073 67 K HN -0.061 8.281 8.250 0.154 0.000 0.454 68 I N 2.725 123.337 120.570 0.071 0.000 2.498 68 I HA 0.340 4.582 4.170 0.121 0.000 0.290 68 I C -1.297 174.851 176.117 0.052 0.000 1.032 68 I CA -2.979 58.374 61.300 0.088 0.000 1.073 68 I CB 1.748 39.803 38.000 0.091 0.000 1.251 68 I HN 0.212 8.449 8.210 0.044 0.000 0.426 69 P HA 0.181 4.612 4.420 0.020 0.000 0.277 69 P C -0.399 176.917 177.300 0.027 0.000 1.276 69 P CA -0.940 62.175 63.100 0.026 0.000 0.788 69 P CB 0.795 32.505 31.700 0.017 0.000 1.114 70 K N -3.639 116.772 120.400 0.018 0.000 2.525 70 K HA -0.081 4.252 4.320 0.022 0.000 0.192 70 K C -0.143 176.467 176.600 0.018 0.000 1.029 70 K CA 1.669 57.967 56.287 0.018 0.000 1.029 70 K CB -0.422 32.085 32.500 0.012 0.000 0.814 70 K HN 0.127 8.385 8.250 0.013 0.000 0.503 71 T N -4.486 110.078 114.554 0.016 0.000 3.235 71 T HA 0.070 4.426 4.350 0.011 0.000 0.251 71 T C -1.789 172.922 174.700 0.018 0.000 1.060 71 T CA -0.133 61.974 62.100 0.012 0.000 0.949 71 T CB -0.111 68.760 68.868 0.004 0.000 1.020 71 T HN -0.356 7.825 8.240 0.016 0.069 0.564 72 I N 1.425 122.013 120.570 0.029 0.000 2.582 72 I HA 0.704 5.114 4.170 0.027 -0.223 0.292 72 I C -0.668 175.479 176.117 0.049 0.000 1.066 72 I CA -2.837 58.486 61.300 0.038 0.000 1.053 72 I CB 2.515 40.546 38.000 0.053 0.000 1.241 72 I HN -0.815 7.325 8.210 0.032 0.089 0.421 73 T N 8.035 122.622 114.554 0.054 0.000 2.767 73 T HA 0.226 4.613 4.350 0.062 0.000 0.284 73 T C -1.334 173.419 174.700 0.087 0.000 0.973 73 T CA -0.392 61.749 62.100 0.069 0.000 0.996 73 T CB 0.904 69.818 68.868 0.078 0.000 0.927 73 T HN 0.670 8.830 8.240 0.046 0.107 0.456 74 V N 6.991 126.957 119.914 0.087 0.000 2.370 74 V HA 0.284 4.581 4.120 0.114 -0.108 0.279 74 V C -0.714 175.439 176.094 0.099 0.000 1.029 74 V CA -1.178 61.182 62.300 0.100 0.000 0.870 74 V CB 0.239 32.116 31.823 0.090 0.000 0.984 74 V HN 0.448 8.683 8.190 0.074 0.000 0.451 75 S N 8.552 124.323 115.700 0.119 0.000 2.526 75 S HA 0.371 4.894 4.470 0.088 0.000 0.293 75 S C -1.869 172.772 174.600 0.068 0.000 1.092 75 S CA -0.882 57.386 58.200 0.112 0.000 0.980 75 S CB 2.708 66.021 63.200 0.187 0.000 1.048 75 S HN -0.015 8.376 8.310 0.136 0.000 0.483 76 T N 2.624 117.199 114.554 0.035 0.000 2.906 76 T HA 0.580 5.059 4.350 -0.030 -0.147 0.295 76 T C -0.897 173.782 174.700 -0.036 0.000 1.061 76 T CA -2.361 59.735 62.100 -0.007 0.000 1.000 76 T CB 1.338 70.203 68.868 -0.005 0.000 1.103 76 T HN 0.185 8.449 8.240 0.041 0.000 0.486 77 G N 2.139 110.901 108.800 -0.063 0.000 2.488 77 G HA2 0.262 3.995 3.960 -0.377 0.000 0.301 77 G HA3 0.262 4.021 3.960 -0.335 0.000 0.301 77 G C -3.154 171.668 174.900 -0.131 0.000 1.339 77 G CA 0.616 45.556 45.100 -0.267 0.000 0.803 77 G HN -0.367 7.904 8.290 -0.032 0.000 0.482 78 F N -3.071 116.891 119.950 0.020 0.000 2.556 78 F HA 0.401 4.938 4.527 0.017 0.000 0.314 78 F C -1.582 174.233 175.800 0.025 0.000 1.106 78 F CA -1.874 56.137 58.000 0.019 0.000 0.911 78 F CB 2.482 41.492 39.000 0.016 0.000 1.190 78 F HN -0.121 7.261 8.300 -1.530 0.000 0.448 79 M N 1.917 121.607 119.600 0.150 0.000 2.436 79 M HA 0.328 4.846 4.480 0.063 0.000 0.331 79 M C -0.438 175.926 176.300 0.107 0.000 1.135 79 M CA -1.059 54.294 55.300 0.089 0.000 0.987 79 M CB 3.497 36.126 32.600 0.047 0.000 1.687 79 M HN -0.195 8.190 8.290 0.160 0.000 0.445 80 S N 4.066 119.819 115.700 0.088 0.000 2.430 80 S HA 0.231 4.748 4.470 0.079 0.000 0.289 80 S C -1.489 173.138 174.600 0.046 0.000 1.143 80 S CA -0.029 58.215 58.200 0.072 0.000 1.067 80 S CB 0.346 63.588 63.200 0.070 0.000 0.964 80 S HN 0.236 8.592 8.310 0.077 0.000 0.485 81 I N 0.000 120.594 120.570 0.039 0.000 0.000 81 I HA 0.000 4.183 4.170 0.021 0.000 0.000 81 I CA 0.000 61.315 61.300 0.025 0.000 0.000 81 I CB 0.000 38.014 38.000 0.024 0.000 0.000 81 I HN 0.000 8.237 8.210 0.045 0.000 0.000