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_A 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 -0.001 0.000 0.000 2 S N 1.845 117.544 115.700 -0.002 0.000 2.611 2 S HA 0.289 4.757 4.470 -0.004 0.000 0.268 2 S C -1.463 173.134 174.600 -0.004 0.000 1.156 2 S CA -0.440 57.758 58.200 -0.003 0.000 0.817 2 S CB 0.935 64.133 63.200 -0.003 0.000 1.122 2 S HN -0.096 8.213 8.310 -0.001 0.000 0.466 3 V N 1.442 121.352 119.914 -0.007 0.000 2.612 3 V HA 0.193 4.309 4.120 -0.007 0.000 0.301 3 V C -0.256 175.830 176.094 -0.013 0.000 1.046 3 V CA -0.332 61.963 62.300 -0.009 0.000 0.946 3 V CB 1.230 33.047 31.823 -0.011 0.000 1.003 3 V HN 0.077 8.263 8.190 -0.007 0.000 0.459 4 A N 5.419 128.230 122.820 -0.015 0.000 2.305 4 A HA 0.322 4.629 4.320 -0.020 0.000 0.322 4 A C -0.329 177.230 177.584 -0.042 0.000 1.187 4 A CA -0.562 51.462 52.037 -0.022 0.000 0.825 4 A CB 0.815 19.807 19.000 -0.013 0.000 1.164 4 A HN 0.054 8.196 8.150 -0.013 0.000 0.498 5 T N -0.343 114.177 114.554 -0.058 0.000 2.754 5 T HA -0.051 4.253 4.350 -0.077 0.000 0.286 5 T C -0.079 174.517 174.700 -0.173 0.000 0.997 5 T CA -0.621 61.424 62.100 -0.091 0.000 0.982 5 T CB 0.840 69.660 68.868 -0.079 0.000 1.027 5 T HN -0.260 7.952 8.240 -0.047 0.000 0.529 6 E N 0.995 121.049 120.200 -0.244 0.000 2.349 6 E HA 0.135 4.106 4.350 -0.631 0.000 0.201 6 E C -1.587 174.531 176.600 -0.802 0.000 1.087 6 E CA -0.347 55.727 56.400 -0.544 0.000 1.128 6 E CB -0.170 29.336 29.700 -0.324 0.000 1.188 6 E HN 0.509 8.764 8.360 -0.175 0.000 0.445 7 L N -3.236 117.728 121.223 -0.432 0.000 2.769 7 L HA 0.221 4.482 4.340 -0.130 0.000 0.175 7 L C 1.354 178.192 176.870 -0.053 0.000 1.099 7 L CA 0.334 55.062 54.840 -0.186 0.000 0.876 7 L CB 0.849 42.860 42.059 -0.080 0.000 1.498 7 L HN -0.737 7.221 8.230 -0.296 0.095 0.499 8 R N -3.510 116.959 120.500 -0.051 0.000 1.207 8 R HA -0.543 3.789 4.340 -0.013 0.000 0.017 8 R C -0.222 176.089 176.300 0.018 0.000 0.961 8 R CA 2.722 58.820 56.100 -0.002 0.000 1.977 8 R CB -1.226 29.095 30.300 0.034 0.000 0.138 8 R HN -0.418 7.806 8.270 -0.077 0.000 0.729 9 c N -2.954 115.673 118.600 0.044 0.000 0.168 9 c HA -0.272 4.326 4.570 0.046 0.000 0.017 9 c C 0.125 174.229 174.090 0.023 0.000 0.171 9 c CA 1.153 57.504 56.329 0.038 0.000 0.499 9 c CB -1.260 41.270 42.510 0.033 0.000 3.212 9 c HN 0.265 8.486 8.230 0.073 0.052 1.118 10 Q N -0.998 118.812 119.800 0.017 0.000 2.010 10 Q HA 0.060 4.406 4.340 0.011 0.000 0.215 10 Q C 0.463 176.468 176.000 0.010 0.000 0.697 10 Q CA -0.016 55.794 55.803 0.012 0.000 0.855 10 Q CB 2.705 31.451 28.738 0.012 0.000 1.235 10 Q HN 0.216 8.497 8.270 0.018 0.000 0.442 11 c N 0.376 118.982 118.600 0.010 0.000 2.550 11 c HA -0.193 4.382 4.570 0.008 0.000 0.406 11 c C 1.243 175.337 174.090 0.007 0.000 1.366 11 c CA 1.724 58.058 56.329 0.008 0.000 1.712 11 c CB -0.169 42.346 42.510 0.009 0.000 2.613 11 c HN 0.212 8.449 8.230 0.012 0.000 0.608 12 L N 3.934 125.161 121.223 0.006 0.000 1.982 12 L HA -0.122 4.221 4.340 0.005 0.000 0.206 12 L C 0.893 177.766 176.870 0.005 0.000 1.078 12 L CA 1.843 56.687 54.840 0.006 0.000 0.749 12 L CB 0.277 42.340 42.059 0.007 0.000 0.894 12 L HN 0.305 8.539 8.230 0.007 0.000 0.436 13 Q N -6.390 113.413 119.800 0.006 0.000 2.375 13 Q HA 0.144 4.487 4.340 0.005 0.000 0.261 13 Q C -1.830 174.173 176.000 0.006 0.000 0.741 13 Q CA -0.521 55.285 55.803 0.005 0.000 1.041 13 Q CB 1.415 30.156 28.738 0.004 0.000 1.393 13 Q HN -0.098 8.176 8.270 0.006 0.000 0.369 14 T N -5.495 109.063 114.554 0.006 0.000 1.396 14 T HA -0.505 4.040 4.350 0.007 -0.190 0.668 14 T C 0.102 174.807 174.700 0.008 0.000 0.967 14 T CA 1.146 63.250 62.100 0.007 0.000 3.555 14 T CB -0.945 67.927 68.868 0.006 0.000 1.989 14 T HN -0.250 7.993 8.240 0.006 0.000 0.356 15 L N 4.969 126.197 121.223 0.009 0.000 2.475 15 L HA -0.009 4.337 4.340 0.010 0.000 0.253 15 L C 0.205 177.082 176.870 0.011 0.000 1.198 15 L CA 0.043 54.889 54.840 0.011 0.000 0.814 15 L CB 0.979 43.046 42.059 0.014 0.000 1.134 15 L HN 0.827 8.961 8.230 0.009 0.102 0.478 16 Q N 0.189 119.996 119.800 0.012 0.000 3.008 16 Q HA 0.010 4.356 4.340 0.010 0.000 0.307 16 Q C -0.387 175.621 176.000 0.015 0.000 1.273 16 Q CA -0.763 55.047 55.803 0.011 0.000 1.091 16 Q CB -0.439 28.305 28.738 0.010 0.000 1.393 16 Q HN 0.338 8.616 8.270 0.013 0.000 0.521 17 G N 1.424 110.232 108.800 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 -0.649 174.268 174.900 0.029 0.000 0.918 17 G CA 0.255 45.365 45.100 0.017 0.000 1.260 17 G HN -0.375 7.874 8.290 0.012 0.047 0.408 18 I N 0.678 121.269 120.570 0.035 0.000 3.468 18 I HA 0.085 4.295 4.170 0.065 0.000 0.276 18 I C -1.639 174.536 176.117 0.097 0.000 1.182 18 I CA -1.470 59.870 61.300 0.065 0.000 0.881 18 I CB 0.608 38.648 38.000 0.065 0.000 1.609 18 I HN -0.343 7.882 8.210 0.025 0.000 0.780 19 H N 0.925 119.996 119.070 0.001 0.000 2.487 19 H HA 0.287 4.843 4.556 0.001 0.000 0.333 19 H C -1.156 174.173 175.328 0.001 0.000 1.114 19 H CA -1.876 54.173 56.048 0.001 0.000 1.310 19 H CB 0.338 30.101 29.762 0.001 0.000 1.462 19 H HN 0.064 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 0.398 177.259 177.300 -0.733 0.000 1.421 20 P CA 0.250 63.068 63.100 -0.470 0.000 0.868 20 P CB 0.820 32.368 31.700 -0.253 0.000 2.140 21 K N -3.917 116.240 120.400 -0.404 0.000 6.211 21 K HA -0.436 3.818 4.320 -0.110 0.000 0.464 21 K C 0.865 177.408 176.600 -0.095 0.000 0.365 21 K CA 2.752 58.918 56.287 -0.202 0.000 1.948 21 K CB -1.419 31.012 32.500 -0.114 0.000 0.668 21 K HN 0.484 8.569 8.250 -0.275 0.000 0.711 22 N N -2.657 115.984 118.700 -0.097 0.000 2.420 22 N HA -0.085 4.647 4.740 -0.012 0.000 0.185 22 N C -0.021 175.461 175.510 -0.046 0.000 1.033 22 N CA 1.015 54.047 53.050 -0.030 0.000 0.879 22 N CB 0.966 39.460 38.487 0.013 0.000 1.071 22 N HN 0.021 8.178 8.380 -0.184 0.112 0.437 23 I N 0.834 121.362 120.570 -0.070 0.000 3.136 23 I HA -0.386 3.884 4.170 -0.034 -0.121 0.298 23 I C -0.222 175.864 176.117 -0.051 0.000 1.232 23 I CA 1.637 62.904 61.300 -0.056 0.000 1.379 23 I CB -1.209 36.746 38.000 -0.075 0.000 1.411 23 I HN -0.341 7.810 8.210 -0.098 0.000 0.532 24 Q N 7.408 127.188 119.800 -0.032 0.000 2.378 24 Q HA 0.061 4.383 4.340 -0.031 0.000 0.216 24 Q C -0.412 175.576 176.000 -0.021 0.000 0.892 24 Q CA 0.463 56.250 55.803 -0.026 0.000 0.931 24 Q CB 2.160 30.888 28.738 -0.018 0.000 1.086 24 Q HN 0.283 8.539 8.270 -0.024 0.000 0.528 25 S N -4.280 111.408 115.700 -0.018 0.000 2.703 25 S HA 0.094 4.555 4.470 -0.015 0.000 0.273 25 S C -2.425 172.168 174.600 -0.012 0.000 1.178 25 S CA -0.352 57.840 58.200 -0.014 0.000 0.838 25 S CB 2.176 65.370 63.200 -0.010 0.000 1.178 25 S HN -0.408 7.890 8.310 -0.019 0.000 0.494 26 V N -0.615 119.293 119.914 -0.009 0.000 3.225 26 V HA 0.432 4.747 4.120 -0.005 -0.198 0.293 26 V C -2.217 173.875 176.094 -0.004 0.000 1.405 26 V CA -1.387 60.909 62.300 -0.006 0.000 1.038 26 V CB 3.940 35.758 31.823 -0.007 0.000 1.123 26 V HN 0.070 8.255 8.190 -0.008 0.000 0.447 27 N N 4.934 123.633 118.700 -0.002 0.000 2.269 27 N HA 0.339 5.078 4.740 -0.002 0.000 0.304 27 N C -2.321 173.189 175.510 -0.000 0.000 1.072 27 N CA -1.155 51.895 53.050 -0.001 0.000 0.802 27 N CB 2.816 41.303 38.487 0.000 0.000 1.348 27 N HN 0.688 8.929 8.380 -0.002 0.138 0.484 28 V N 1.756 121.670 119.914 -0.000 0.000 2.488 28 V HA 0.325 4.602 4.120 0.001 -0.156 0.293 28 V C -1.452 174.642 176.094 0.001 0.000 1.027 28 V CA -2.460 59.840 62.300 0.001 0.000 0.862 28 V CB 1.193 33.016 31.823 -0.000 0.000 1.008 28 V HN 0.194 8.384 8.190 -0.001 0.000 0.428 29 K N 8.187 128.589 120.400 0.002 0.000 2.313 29 K HA 0.338 4.658 4.320 0.000 0.000 0.235 29 K C -1.935 174.666 176.600 0.002 0.000 1.035 29 K CA -2.349 53.939 56.287 0.001 0.000 0.868 29 K CB 3.288 35.790 32.500 0.002 0.000 1.232 29 K HN -0.280 7.849 8.250 0.003 0.123 0.459 30 S N -0.974 114.726 115.700 0.001 0.000 2.766 30 S HA 0.429 4.901 4.470 0.002 0.000 0.307 30 S C -1.855 172.746 174.600 0.002 0.000 1.121 30 S CA -2.871 55.329 58.200 0.001 0.000 0.980 30 S CB 0.138 63.338 63.200 -0.001 0.000 1.159 30 S HN -0.008 8.302 8.310 -0.001 0.000 0.546 31 P HA 0.180 4.802 4.420 0.008 -0.197 0.279 31 P C -1.166 176.131 177.300 -0.005 0.000 1.282 31 P CA -0.600 62.502 63.100 0.003 0.000 0.788 31 P CB 1.008 32.711 31.700 0.006 0.000 1.139 32 G N -2.778 106.016 108.800 -0.010 0.000 3.979 32 G HA2 -0.050 3.897 3.960 -0.021 0.000 0.113 32 G HA3 -0.050 3.891 3.960 -0.031 0.000 0.113 32 G C -1.987 172.885 174.900 -0.047 0.000 1.904 32 G CA 0.284 45.368 45.100 -0.026 0.000 0.982 32 G HN 0.267 8.555 8.290 -0.003 0.000 0.300 33 P HA 0.297 4.606 4.420 -0.185 0.000 0.323 33 P C 0.778 178.011 177.300 -0.112 0.000 1.319 33 P CA -0.948 62.039 63.100 -0.189 0.000 0.741 33 P CB 0.242 31.751 31.700 -0.319 0.000 1.545 34 H N -4.056 115.014 119.070 0.000 0.000 2.489 34 H HA -0.258 4.298 4.556 0.000 0.000 0.293 34 H C 0.578 175.906 175.328 0.000 0.000 1.066 34 H CA 1.732 57.780 56.048 0.000 0.000 1.305 34 H CB -0.815 28.947 29.762 0.000 0.000 1.386 34 H HN 0.277 8.005 8.280 -0.921 0.000 0.551 35 c N 0.898 119.682 118.600 0.306 0.000 2.425 35 c HA -0.220 4.434 4.570 0.139 0.000 0.277 35 c C 0.939 175.078 174.090 0.083 0.000 1.280 35 c CA 0.493 56.920 56.329 0.163 0.000 1.744 35 c CB -1.180 41.407 42.510 0.129 0.000 1.989 35 c HN -0.008 8.354 8.230 0.285 0.039 0.491 36 A N 0.102 122.958 122.820 0.059 0.000 2.624 36 A HA -0.372 4.045 4.320 0.018 -0.086 0.302 36 A C -1.808 175.791 177.584 0.026 0.000 1.504 36 A CA 1.072 53.128 52.037 0.032 0.000 0.804 36 A CB -1.354 17.668 19.000 0.036 0.000 1.020 36 A HN -0.245 7.835 8.150 0.055 0.103 0.444 37 Q N -3.930 115.885 119.800 0.025 0.000 2.553 37 Q HA 0.321 4.670 4.340 0.015 0.000 0.293 37 Q C -1.040 174.968 176.000 0.014 0.000 1.038 37 Q CA -1.993 53.821 55.803 0.019 0.000 0.777 37 Q CB 2.278 31.029 28.738 0.021 0.000 1.487 37 Q HN -0.357 7.916 8.270 0.028 0.015 0.426 38 T N 1.665 116.225 114.554 0.011 0.000 2.887 38 T HA -0.065 4.361 4.350 0.007 -0.072 0.371 38 T C 0.227 174.933 174.700 0.009 0.000 1.126 38 T CA 0.521 62.626 62.100 0.008 0.000 1.043 38 T CB 0.662 69.534 68.868 0.006 0.000 1.362 38 T HN 0.195 8.441 8.240 0.010 0.000 0.525 39 E N 0.015 120.219 120.200 0.007 0.000 2.347 39 E HA 0.284 4.640 4.350 0.009 0.000 0.285 39 E C -1.826 174.777 176.600 0.005 0.000 0.925 39 E CA -0.695 55.709 56.400 0.007 0.000 0.779 39 E CB 3.720 33.424 29.700 0.007 0.000 1.233 39 E HN -0.137 8.226 8.360 0.005 0.000 0.414 40 V N 1.167 121.084 119.914 0.005 0.000 2.811 40 V HA 0.459 4.756 4.120 0.002 -0.175 0.266 40 V C -2.106 173.990 176.094 0.003 0.000 0.872 40 V CA -1.124 61.178 62.300 0.003 0.000 0.992 40 V CB -0.229 31.596 31.823 0.003 0.000 1.016 40 V HN 0.148 8.342 8.190 0.006 0.000 0.496 41 I N 4.654 125.226 120.570 0.003 0.000 2.304 41 I HA 0.663 5.034 4.170 0.003 -0.199 0.291 41 I C -1.169 174.948 176.117 -0.000 0.000 1.018 41 I CA -1.662 59.640 61.300 0.002 0.000 1.260 41 I CB 1.942 39.944 38.000 0.004 0.000 1.390 41 I HN 0.359 8.571 8.210 0.003 0.000 0.475 42 A N 10.248 133.067 122.820 -0.001 0.000 2.279 42 A HA 0.458 4.895 4.320 -0.006 -0.121 0.306 42 A C -0.502 177.079 177.584 -0.004 0.000 1.300 42 A CA -1.263 50.772 52.037 -0.005 0.000 0.925 42 A CB 1.234 20.230 19.000 -0.007 0.000 1.152 42 A HN 1.135 9.174 8.150 0.001 0.111 0.544 43 T N 8.614 123.165 114.554 -0.005 0.000 2.799 43 T HA -0.030 4.524 4.350 -0.001 -0.204 0.296 43 T C -0.338 174.357 174.700 -0.007 0.000 0.947 43 T CA 0.754 62.852 62.100 -0.004 0.000 1.141 43 T CB -0.151 68.714 68.868 -0.004 0.000 0.891 43 T HN 0.298 8.431 8.240 -0.006 0.104 0.533 44 L N 5.956 127.177 121.223 -0.003 0.000 2.464 44 L HA -0.010 4.324 4.340 -0.009 0.000 0.264 44 L C 1.384 178.252 176.870 -0.005 0.000 1.199 44 L CA 0.116 54.954 54.840 -0.004 0.000 0.818 44 L CB 0.903 42.965 42.059 0.004 0.000 1.102 44 L HN 0.697 8.762 8.230 -0.000 0.164 0.473 45 K N 2.854 123.250 120.400 -0.006 0.000 2.103 45 K HA -0.287 4.028 4.320 -0.008 0.000 0.207 45 K C 0.325 176.926 176.600 0.000 0.000 1.048 45 K CA 3.003 59.287 56.287 -0.005 0.000 0.930 45 K CB -0.143 32.354 32.500 -0.005 0.000 0.716 45 K HN 0.455 8.582 8.250 -0.008 0.118 0.444 46 N N -4.889 113.813 118.700 0.004 0.000 2.571 46 N HA -0.126 4.617 4.740 0.005 0.000 0.189 46 N C -0.622 174.890 175.510 0.004 0.000 1.154 46 N CA 0.278 53.331 53.050 0.005 0.000 0.907 46 N CB -0.268 38.223 38.487 0.008 0.000 0.977 46 N HN -0.267 8.107 8.380 0.006 0.009 0.449 47 G N -2.167 106.634 108.800 0.002 0.000 2.203 47 G HA2 -0.427 3.556 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 -1.191 173.710 174.900 0.003 0.000 1.058 47 G CA -0.118 44.983 45.100 0.001 0.000 0.781 47 G HN 0.216 8.277 8.290 0.001 0.229 0.496 48 R N -1.410 119.092 120.500 0.003 0.000 2.893 48 R HA 0.322 4.665 4.340 0.004 0.000 0.223 48 R C -1.545 174.757 176.300 0.003 0.000 1.433 48 R CA -1.360 54.742 56.100 0.004 0.000 1.063 48 R CB 2.524 32.828 30.300 0.007 0.000 1.758 48 R HN -0.589 7.580 8.270 0.003 0.103 0.524 49 K N -3.659 116.744 120.400 0.005 0.000 2.551 49 K HA 0.681 5.232 4.320 0.002 -0.230 0.269 49 K C -1.579 175.024 176.600 0.006 0.000 0.949 49 K CA -1.189 55.100 56.287 0.004 0.000 0.849 49 K CB 3.033 35.535 32.500 0.004 0.000 1.411 49 K HN 0.144 8.397 8.250 0.006 0.000 0.432 50 A N -1.842 120.981 122.820 0.005 0.000 2.556 50 A HA 0.301 4.626 4.320 0.007 0.000 0.294 50 A C -2.992 174.595 177.584 0.006 0.000 1.091 50 A CA -1.371 50.670 52.037 0.007 0.000 0.704 50 A CB 2.346 21.352 19.000 0.009 0.000 1.300 50 A HN 0.068 8.190 8.150 0.003 0.029 0.406 51 c N 0.248 118.852 118.600 0.007 0.000 2.454 51 c HA 1.183 6.065 4.570 0.005 -0.309 0.336 51 c C -1.330 172.764 174.090 0.007 0.000 1.189 51 c CA -1.896 54.436 56.329 0.006 0.000 1.877 51 c CB 2.364 44.878 42.510 0.007 0.000 2.348 51 c HN 0.179 8.414 8.230 0.007 0.000 0.508 52 L N -1.413 119.814 121.223 0.006 0.000 2.341 52 L HA 0.702 5.166 4.340 0.007 -0.120 0.254 52 L C -1.496 175.377 176.870 0.006 0.000 1.040 52 L CA -2.538 52.305 54.840 0.006 0.000 0.837 52 L CB 1.728 43.791 42.059 0.006 0.000 1.425 52 L HN 0.010 8.243 8.230 0.005 0.000 0.414 53 N N 0.862 119.566 118.700 0.006 0.000 2.521 53 N HA 0.392 5.135 4.740 0.005 0.000 0.236 53 N C -0.315 175.197 175.510 0.004 0.000 1.067 53 N CA -2.540 50.513 53.050 0.005 0.000 0.939 53 N CB 0.504 38.995 38.487 0.005 0.000 1.201 53 N HN -0.261 8.123 8.380 0.006 0.000 0.511 54 P HA -0.128 4.294 4.420 0.003 0.000 0.220 54 P C -0.245 177.057 177.300 0.003 0.000 1.148 54 P CA 1.625 64.727 63.100 0.003 0.000 0.803 54 P CB 0.293 31.994 31.700 0.002 0.000 0.782 55 A N -3.583 119.239 122.820 0.003 0.000 1.972 55 A HA -0.111 4.210 4.320 0.003 0.000 0.219 55 A C 0.611 178.197 177.584 0.003 0.000 1.169 55 A CA 0.730 52.769 52.037 0.003 0.000 0.635 55 A CB -0.815 18.187 19.000 0.003 0.000 0.810 55 A HN -0.084 8.042 8.150 0.004 0.027 0.446 56 S N -1.119 114.583 115.700 0.004 0.000 2.568 56 S HA 0.086 4.559 4.470 0.004 0.000 0.282 56 S C -0.218 174.385 174.600 0.004 0.000 1.338 56 S CA -1.505 56.697 58.200 0.004 0.000 1.045 56 S CB 0.506 63.709 63.200 0.005 0.000 0.873 56 S HN -0.520 7.635 8.310 0.004 0.157 0.516 57 P HA 0.018 4.440 4.420 0.003 0.000 0.213 57 P C 1.084 178.387 177.300 0.004 0.000 1.169 57 P CA 2.166 65.268 63.100 0.004 0.000 0.885 57 P CB 0.307 32.009 31.700 0.004 0.000 0.779 58 I N -1.244 119.330 120.570 0.006 0.000 2.194 58 I HA -0.433 3.741 4.170 0.007 0.000 0.246 58 I C 1.927 178.048 176.117 0.007 0.000 1.093 58 I CA 3.034 64.338 61.300 0.007 0.000 1.355 58 I CB -0.349 37.656 38.000 0.009 0.000 1.046 58 I HN 0.047 8.261 8.210 0.006 0.000 0.413 59 V N -0.825 119.093 119.914 0.006 0.000 2.358 59 V HA -0.506 3.617 4.120 0.006 0.000 0.246 59 V C 1.611 177.707 176.094 0.003 0.000 1.047 59 V CA 3.863 66.166 62.300 0.005 0.000 1.035 59 V CB -0.606 31.220 31.823 0.005 0.000 0.658 59 V HN -0.188 8.004 8.190 0.006 0.002 0.452 60 K N -1.746 118.655 120.400 0.003 0.000 2.281 60 K HA -0.372 3.949 4.320 0.001 0.000 0.203 60 K C 1.927 178.528 176.600 0.001 0.000 1.046 60 K CA 3.084 59.371 56.287 0.002 0.000 0.938 60 K CB -0.437 32.064 32.500 0.002 0.000 0.737 60 K HN -0.238 7.824 8.250 0.003 0.190 0.458 61 K N -0.241 120.160 120.400 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 3.217 59.505 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 -0.544 7.513 8.250 0.003 0.195 0.438 62 I N -0.060 120.509 120.570 -0.001 0.000 2.229 62 I HA -0.440 3.725 4.170 -0.008 0.000 0.250 62 I C 2.112 178.225 176.117 -0.007 0.000 1.096 62 I CA 3.688 64.985 61.300 -0.005 0.000 1.358 62 I CB -0.325 37.674 38.000 -0.002 0.000 1.047 62 I HN -0.456 7.677 8.210 0.001 0.078 0.422 63 I N -1.146 119.421 120.570 -0.005 0.000 2.193 63 I HA -0.566 3.601 4.170 -0.006 0.000 0.240 63 I C 1.889 178.003 176.117 -0.006 0.000 1.084 63 I CA 4.421 65.718 61.300 -0.005 0.000 1.365 63 I CB -0.271 37.727 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 -0.512 119.685 120.200 -0.004 0.000 2.051 64 E HA -0.478 3.870 4.350 -0.004 0.000 0.192 64 E C 2.191 178.787 176.600 -0.006 0.000 0.991 64 E CA 3.492 59.889 56.400 -0.004 0.000 0.799 64 E CB -0.086 29.613 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 -0.811 119.584 120.400 -0.008 0.000 2.057 65 K HA -0.254 4.060 4.320 -0.009 0.000 0.206 65 K C 2.066 178.657 176.600 -0.015 0.000 1.050 65 K CA 2.851 59.131 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 8.524 8.250 -0.006 0.129 0.439 66 M N -3.504 116.087 119.600 -0.017 0.000 2.149 66 M HA -0.238 4.227 4.480 -0.025 0.000 0.261 66 M C 1.768 178.060 176.300 -0.015 0.000 1.064 66 M CA 1.978 57.266 55.300 -0.019 0.000 1.102 66 M CB -0.150 32.439 32.600 -0.017 0.000 1.369 66 M HN -0.405 7.769 8.290 -0.014 0.107 0.408 67 L N -2.966 118.251 121.223 -0.011 0.000 2.093 67 L HA -0.243 4.092 4.340 -0.008 0.000 0.208 67 L C 0.641 177.506 176.870 -0.009 0.000 1.085 67 L CA 1.788 56.623 54.840 -0.009 0.000 0.755 67 L CB 0.261 42.316 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 -1.840 116.854 118.700 -0.009 0.000 2.263 68 N HA -0.051 4.684 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 0.588 53.633 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 -0.399 7.844 8.380 -0.010 0.131 0.492 69 S N -0.592 115.102 115.700 -0.009 0.000 4.082 69 S HA -0.250 4.214 4.470 -0.009 0.000 0.509 69 S C -1.682 172.913 174.600 -0.009 0.000 0.790 69 S CA 0.631 58.825 58.200 -0.010 0.000 1.296 69 S CB -0.289 62.903 63.200 -0.015 0.000 0.793 69 S HN 0.186 8.491 8.310 -0.008 0.000 0.660 70 D N 0.575 120.971 120.400 -0.006 0.000 2.838 70 D HA 0.139 4.776 4.640 -0.006 0.000 0.334 70 D C -0.954 175.344 176.300 -0.004 0.000 1.315 70 D CA -0.288 53.709 54.000 -0.005 0.000 0.917 70 D CB 1.358 42.155 40.800 -0.005 0.000 1.435 70 D HN -0.311 8.055 8.370 -0.006 0.000 0.517 71 K N 0.872 121.270 120.400 -0.004 0.000 3.239 71 K HA -0.149 4.169 4.320 -0.003 0.000 0.270 71 K C -0.870 175.729 176.600 -0.003 0.000 1.049 71 K CA 0.402 56.687 56.287 -0.003 0.000 0.769 71 K CB -1.310 31.188 32.500 -0.002 0.000 1.305 71 K HN 0.154 8.402 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