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 1mgs_1_B DATA FIRST_RESID 1 DATA SEQUENCE ASVATELRcQ cLQTLQGIHP KNIQSVNVKS PGPHcAQTEV IATLKNGRKA DATA SEQUENCE cLNPASPIVK KIIEKMLNSD KSN 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 4.315 4.320 -0.008 0.000 0.000 1 A C 0.000 177.577 177.584 -0.011 0.000 0.000 1 A CA 0.000 52.031 52.037 -0.009 0.000 0.000 1 A CB 0.000 18.994 19.000 -0.010 0.000 0.000 2 S N -0.655 115.037 115.700 -0.015 0.000 2.305 2 S HA 0.404 4.864 4.470 -0.016 0.000 0.208 2 S C -2.560 172.026 174.600 -0.025 0.000 0.797 2 S CA -0.109 58.080 58.200 -0.018 0.000 1.007 2 S CB 0.958 64.147 63.200 -0.018 0.000 1.334 2 S HN 0.141 8.442 8.310 -0.015 0.000 0.380 3 V N 4.174 124.074 119.914 -0.024 0.000 2.766 3 V HA 0.192 4.288 4.120 -0.041 0.000 0.286 3 V C -2.682 173.397 176.094 -0.025 0.000 1.237 3 V CA 1.024 63.305 62.300 -0.031 0.000 0.934 3 V CB 1.715 33.520 31.823 -0.029 0.000 1.068 3 V HN -0.164 8.015 8.190 -0.020 0.000 0.451 4 A N 8.699 131.503 122.820 -0.028 0.000 2.392 4 A HA 0.050 4.360 4.320 -0.017 0.000 0.289 4 A C -1.277 176.295 177.584 -0.019 0.000 1.309 4 A CA 0.144 52.169 52.037 -0.019 0.000 0.920 4 A CB 0.338 19.329 19.000 -0.014 0.000 1.395 4 A HN 0.238 8.367 8.150 -0.036 0.000 0.511 5 T N -1.359 113.183 114.554 -0.021 0.000 3.830 5 T HA -0.219 4.122 4.350 -0.015 0.000 0.351 5 T C -0.599 174.092 174.700 -0.016 0.000 0.758 5 T CA 1.243 63.334 62.100 -0.014 0.000 1.857 5 T CB 0.100 68.965 68.868 -0.004 0.000 1.864 5 T HN -0.140 8.086 8.240 -0.023 0.000 0.772 6 E N -1.233 118.949 120.200 -0.029 0.000 3.312 6 E HA 0.078 4.421 4.350 -0.012 0.000 0.215 6 E C -1.483 175.092 176.600 -0.043 0.000 1.160 6 E CA -0.744 55.641 56.400 -0.025 0.000 1.267 6 E CB -0.787 28.900 29.700 -0.022 0.000 1.361 6 E HN 0.114 8.423 8.360 -0.040 0.026 0.433 7 L N 2.395 123.591 121.223 -0.045 0.000 2.353 7 L HA 0.251 4.536 4.340 -0.092 0.000 0.270 7 L C -1.366 175.533 176.870 0.049 0.000 1.003 7 L CA -0.516 54.274 54.840 -0.083 0.000 0.862 7 L CB 0.901 42.772 42.059 -0.314 0.000 1.221 7 L HN -0.165 8.053 8.230 -0.021 0.000 0.430 8 R N 1.222 121.755 120.500 0.056 0.000 2.598 8 R HA 0.193 4.589 4.340 0.094 0.000 0.279 8 R C -0.708 175.658 176.300 0.110 0.000 0.984 8 R CA -1.751 54.398 56.100 0.081 0.000 0.999 8 R CB 1.926 32.251 30.300 0.042 0.000 1.114 8 R HN -0.103 8.182 8.270 0.024 0.000 0.493 9 c N 2.846 121.500 118.600 0.090 0.000 2.292 9 c HA -0.180 4.444 4.570 0.089 0.000 0.414 9 c C 1.301 175.427 174.090 0.061 0.000 1.467 9 c CA 1.992 58.363 56.329 0.069 0.000 1.409 9 c CB -2.055 40.470 42.510 0.025 0.000 2.539 9 c HN 0.691 8.963 8.230 0.070 0.000 0.626 10 Q N 2.266 122.114 119.800 0.080 0.000 2.290 10 Q HA -0.316 4.050 4.340 0.042 0.000 0.211 10 Q C -0.301 175.719 176.000 0.032 0.000 0.991 10 Q CA 2.545 58.379 55.803 0.050 0.000 0.893 10 Q CB 0.130 28.900 28.738 0.053 0.000 0.913 10 Q HN 0.263 8.609 8.270 0.126 0.000 0.428 11 c N -2.138 116.479 118.600 0.028 0.000 3.075 11 c HA 0.238 4.818 4.570 0.016 0.000 0.262 11 c C 0.488 174.586 174.090 0.013 0.000 1.371 11 c CA -1.407 54.932 56.329 0.017 0.000 1.594 11 c CB -1.895 40.623 42.510 0.013 0.000 1.849 11 c HN -0.184 8.019 8.230 0.033 0.047 0.475 12 L N 1.018 122.250 121.223 0.014 0.000 2.103 12 L HA -0.279 4.067 4.340 0.010 0.000 0.215 12 L C 0.504 177.378 176.870 0.007 0.000 1.080 12 L CA 2.616 57.462 54.840 0.011 0.000 0.764 12 L CB 0.242 42.308 42.059 0.011 0.000 0.890 12 L HN -0.055 8.185 8.230 0.017 0.000 0.435 13 Q N -4.399 115.405 119.800 0.007 0.000 2.852 13 Q HA 0.158 4.501 4.340 0.004 0.000 0.262 13 Q C -1.504 174.499 176.000 0.005 0.000 1.051 13 Q CA -0.968 54.838 55.803 0.005 0.000 0.894 13 Q CB 2.830 31.571 28.738 0.005 0.000 1.381 13 Q HN -0.168 8.095 8.270 0.009 0.012 0.501 14 T N -3.840 110.717 114.554 0.004 0.000 2.830 14 T HA 0.225 4.697 4.350 0.006 -0.119 0.322 14 T C -1.501 173.202 174.700 0.005 0.000 1.501 14 T CA -1.168 60.935 62.100 0.005 0.000 1.036 14 T CB 2.358 71.227 68.868 0.003 0.000 1.379 14 T HN -0.027 8.216 8.240 0.004 0.000 0.493 15 L N 0.173 121.400 121.223 0.006 0.000 2.346 15 L HA 0.373 4.717 4.340 0.007 0.000 0.274 15 L C 0.961 177.835 176.870 0.008 0.000 1.007 15 L CA -1.808 53.036 54.840 0.008 0.000 0.818 15 L CB 1.614 43.678 42.059 0.010 0.000 1.284 15 L HN 0.161 8.297 8.230 0.006 0.098 0.424 16 Q N 1.536 121.341 119.800 0.008 0.000 2.242 16 Q HA -0.429 3.914 4.340 0.006 0.000 0.211 16 Q C -0.272 175.734 176.000 0.009 0.000 0.992 16 Q CA 2.675 58.483 55.803 0.008 0.000 0.889 16 Q CB 0.427 29.171 28.738 0.010 0.000 0.913 16 Q HN 0.765 9.040 8.270 0.008 0.000 0.422 17 G N -7.323 101.485 108.800 0.013 0.000 2.350 17 G HA2 -0.175 3.791 3.960 0.011 0.000 0.282 17 G HA3 -0.175 3.792 3.960 0.012 0.000 0.282 17 G C -2.311 172.604 174.900 0.025 0.000 1.314 17 G CA -0.748 44.360 45.100 0.014 0.000 0.915 17 G HN -0.553 7.721 8.290 0.014 0.024 0.499 18 I N -6.079 114.511 120.570 0.032 0.000 2.890 18 I HA 0.098 4.312 4.170 0.072 0.000 0.301 18 I C -1.690 174.479 176.117 0.086 0.000 1.579 18 I CA -2.098 59.239 61.300 0.062 0.000 0.959 18 I CB 2.727 40.758 38.000 0.051 0.000 1.368 18 I HN -0.169 8.053 8.210 0.020 0.000 0.536 19 H N 1.820 120.891 119.070 0.001 0.000 2.948 19 H HA 0.040 4.597 4.556 0.001 0.000 0.351 19 H C 0.469 175.797 175.328 0.001 0.000 1.079 19 H CA 0.383 56.431 56.048 0.001 0.000 1.407 19 H CB 0.737 30.500 29.762 0.001 0.000 1.373 19 H HN 0.115 8.527 8.280 0.220 0.000 0.605 20 P HA 0.028 4.419 4.420 -0.048 0.000 0.245 20 P C -0.720 176.576 177.300 -0.007 0.000 1.212 20 P CA 0.748 63.794 63.100 -0.089 0.000 0.774 20 P CB 0.264 31.872 31.700 -0.152 0.000 0.999 21 K N -4.256 116.194 120.400 0.084 0.000 2.323 21 K HA 0.001 4.360 4.320 0.064 0.000 0.197 21 K C 0.426 177.075 176.600 0.082 0.000 1.043 21 K CA 0.907 57.260 56.287 0.110 0.000 0.997 21 K CB 0.051 32.672 32.500 0.201 0.000 0.807 21 K HN -0.595 7.667 8.250 0.152 0.078 0.497 22 N N -2.549 116.206 118.700 0.091 0.000 2.446 22 N HA -0.022 4.745 4.740 0.045 0.000 0.179 22 N C -0.269 175.263 175.510 0.037 0.000 1.054 22 N CA 0.885 53.969 53.050 0.057 0.000 0.905 22 N CB 1.429 39.952 38.487 0.061 0.000 0.973 22 N HN -0.726 7.731 8.380 0.129 0.000 0.448 23 I N -1.983 118.607 120.570 0.033 0.000 2.970 23 I HA -0.185 3.995 4.170 0.018 0.000 0.310 23 I C -1.180 174.945 176.117 0.014 0.000 1.010 23 I CA 1.032 62.343 61.300 0.019 0.000 1.228 23 I CB 1.075 39.081 38.000 0.011 0.000 1.433 23 I HN -0.872 7.319 8.210 0.039 0.042 0.573 24 Q N -0.574 119.232 119.800 0.010 0.000 2.427 24 Q HA 0.163 4.508 4.340 0.008 0.000 0.249 24 Q C -0.910 175.093 176.000 0.005 0.000 0.783 24 Q CA -0.160 55.647 55.803 0.008 0.000 0.978 24 Q CB 3.826 32.569 28.738 0.008 0.000 1.273 24 Q HN 0.054 8.258 8.270 0.009 0.072 0.524 25 S N -3.988 111.715 115.700 0.005 0.000 2.709 25 S HA 0.165 4.636 4.470 0.002 0.000 0.302 25 S C -2.322 172.280 174.600 0.003 0.000 1.127 25 S CA -1.151 57.051 58.200 0.003 0.000 0.905 25 S CB 2.546 65.749 63.200 0.004 0.000 1.151 25 S HN -0.575 7.812 8.310 0.006 -0.073 0.510 26 V N 0.688 120.603 119.914 0.002 0.000 2.501 26 V HA 0.384 4.746 4.120 0.003 -0.241 0.277 26 V C -1.302 174.794 176.094 0.004 0.000 1.004 26 V CA -1.233 61.068 62.300 0.002 0.000 0.862 26 V CB 1.697 33.520 31.823 -0.001 0.000 1.035 26 V HN 0.181 8.373 8.190 0.002 0.000 0.448 27 N N 7.816 126.520 118.700 0.006 0.000 2.420 27 N HA 0.111 4.856 4.740 0.009 0.000 0.249 27 N C -1.703 173.814 175.510 0.012 0.000 1.033 27 N CA -0.975 52.081 53.050 0.009 0.000 0.944 27 N CB 0.792 39.286 38.487 0.011 0.000 1.113 27 N HN -0.095 8.192 8.380 0.007 0.097 0.502 28 V N 4.908 124.829 119.914 0.012 0.000 2.277 28 V HA 0.096 4.374 4.120 0.012 -0.150 0.269 28 V C -0.934 175.172 176.094 0.021 0.000 1.036 28 V CA -1.088 61.220 62.300 0.013 0.000 0.821 28 V CB -0.183 31.645 31.823 0.008 0.000 1.052 28 V HN 0.226 8.422 8.190 0.011 0.000 0.462 29 K N 8.965 129.383 120.400 0.030 0.000 2.267 29 K HA 0.174 4.526 4.320 0.054 0.000 0.282 29 K C -0.500 176.127 176.600 0.044 0.000 1.078 29 K CA -0.758 55.561 56.287 0.054 0.000 0.903 29 K CB 0.539 33.088 32.500 0.081 0.000 1.111 29 K HN 0.165 8.432 8.250 0.027 0.000 0.475 30 S N 6.717 122.441 115.700 0.039 0.000 2.587 30 S HA 0.006 4.474 4.470 -0.002 0.000 0.260 30 S C -0.948 173.639 174.600 -0.021 0.000 1.353 30 S CA -0.952 57.254 58.200 0.011 0.000 0.995 30 S CB -0.442 62.766 63.200 0.014 0.000 0.912 30 S HN 0.076 8.413 8.310 0.045 0.000 0.568 31 P HA 0.297 4.672 4.420 -0.265 -0.114 0.278 31 P C -1.620 175.572 177.300 -0.179 0.000 1.238 31 P CA -0.452 62.547 63.100 -0.169 0.000 0.794 31 P CB 0.986 32.619 31.700 -0.112 0.000 0.955 32 G N 0.829 109.412 108.800 -0.362 0.000 2.933 32 G HA2 0.327 4.260 3.960 -0.045 0.000 0.203 32 G HA3 0.327 4.322 3.960 0.058 0.000 0.203 32 G C -2.635 172.199 174.900 -0.110 0.000 1.170 32 G CA 0.624 45.645 45.100 -0.131 0.000 0.880 32 G HN -0.165 7.652 8.290 -0.638 0.090 0.573 33 P HA 0.233 4.685 4.420 0.053 0.000 0.253 33 P C -0.980 176.436 177.300 0.192 0.000 1.281 33 P CA 0.758 63.941 63.100 0.138 0.000 0.792 33 P CB 0.284 32.074 31.700 0.149 0.000 1.193 34 H N -5.922 113.148 119.070 -0.000 0.000 3.067 34 H HA 0.167 4.723 4.556 0.000 0.000 0.241 34 H C -1.567 173.761 175.328 0.000 0.000 0.961 34 H CA -0.527 55.521 56.048 0.000 0.000 1.123 34 H CB 0.376 30.138 29.762 0.000 0.000 1.448 34 H HN -0.310 7.642 8.280 -0.363 0.110 0.457 35 c N 0.604 118.911 118.600 -0.489 0.000 2.599 35 c HA 0.289 4.780 4.570 -0.132 0.000 0.354 35 c C -0.985 172.957 174.090 -0.247 0.000 1.092 35 c CA -0.704 55.466 56.329 -0.265 0.000 1.280 35 c CB 0.249 42.638 42.510 -0.203 0.000 1.829 35 c HN -0.275 7.341 8.230 -1.023 0.000 0.454 36 A N 5.833 128.571 122.820 -0.136 0.000 2.259 36 A HA -0.015 4.235 4.320 -0.116 0.000 0.208 36 A C -1.358 176.179 177.584 -0.078 0.000 1.201 36 A CA 0.914 52.892 52.037 -0.100 0.000 0.824 36 A CB 0.071 19.034 19.000 -0.062 0.000 0.838 36 A HN 0.387 8.477 8.150 -0.101 0.000 0.485 37 Q N -1.299 118.453 119.800 -0.080 0.000 2.325 37 Q HA 0.192 4.506 4.340 -0.043 0.000 0.270 37 Q C -0.564 175.406 176.000 -0.051 0.000 1.020 37 Q CA -1.842 53.930 55.803 -0.052 0.000 0.785 37 Q CB 1.801 30.518 28.738 -0.036 0.000 1.259 37 Q HN -0.793 7.317 8.270 -0.099 0.100 0.452 38 T N 5.547 120.079 114.554 -0.038 0.000 2.854 38 T HA -0.287 4.044 4.350 -0.031 0.000 0.336 38 T C 0.017 174.707 174.700 -0.017 0.000 1.095 38 T CA 1.629 63.713 62.100 -0.026 0.000 1.118 38 T CB 0.480 69.338 68.868 -0.016 0.000 1.025 38 T HN 0.288 8.508 8.240 -0.033 0.000 0.549 39 E N 2.555 122.752 120.200 -0.005 0.000 2.343 39 E HA 0.257 4.607 4.350 0.001 0.000 0.260 39 E C -1.971 174.634 176.600 0.009 0.000 0.908 39 E CA -1.313 55.089 56.400 0.004 0.000 0.814 39 E CB 1.922 31.630 29.700 0.014 0.000 1.302 39 E HN -0.117 8.243 8.360 -0.001 0.000 0.408 40 V N 4.172 124.090 119.914 0.006 0.000 2.743 40 V HA 0.215 4.430 4.120 0.007 -0.090 0.301 40 V C -0.500 175.599 176.094 0.008 0.000 1.057 40 V CA -1.277 61.027 62.300 0.006 0.000 1.006 40 V CB 0.795 32.620 31.823 0.002 0.000 1.024 40 V HN -0.199 7.993 8.190 0.003 0.000 0.473 41 I N 3.116 123.691 120.570 0.008 0.000 2.802 41 I HA 0.226 4.524 4.170 0.009 -0.123 0.298 41 I C -1.945 174.176 176.117 0.007 0.000 1.176 41 I CA -1.032 60.274 61.300 0.009 0.000 1.025 41 I CB 4.811 42.818 38.000 0.011 0.000 1.243 41 I HN 0.051 8.266 8.210 0.007 0.000 0.424 42 A N 4.468 127.293 122.820 0.008 0.000 2.375 42 A HA 0.726 5.290 4.320 0.006 -0.240 0.295 42 A C -1.289 176.300 177.584 0.008 0.000 1.066 42 A CA -1.563 50.478 52.037 0.007 0.000 0.722 42 A CB 3.183 22.188 19.000 0.007 0.000 1.206 42 A HN 0.396 8.552 8.150 0.009 0.000 0.435 43 T N 8.819 123.377 114.554 0.008 0.000 2.782 43 T HA 0.242 4.729 4.350 0.008 -0.131 0.298 43 T C 0.358 175.064 174.700 0.009 0.000 0.944 43 T CA 0.189 62.294 62.100 0.008 0.000 1.001 43 T CB -0.682 68.189 68.868 0.007 0.000 0.932 43 T HN -0.113 8.014 8.240 0.007 0.117 0.524 44 L N 5.881 127.111 121.223 0.011 0.000 2.453 44 L HA -0.306 4.261 4.340 0.016 -0.217 0.283 44 L C 1.493 178.370 176.870 0.012 0.000 1.284 44 L CA 1.342 56.190 54.840 0.013 0.000 0.822 44 L CB 0.015 42.082 42.059 0.014 0.000 1.081 44 L HN 0.144 8.313 8.230 0.011 0.067 0.562 45 K N -1.909 118.499 120.400 0.013 0.000 2.476 45 K HA -0.015 4.311 4.320 0.010 0.000 0.196 45 K C -0.239 176.366 176.600 0.009 0.000 1.025 45 K CA 1.235 57.528 56.287 0.011 0.000 1.138 45 K CB -0.613 31.895 32.500 0.013 0.000 0.860 45 K HN -0.104 8.156 8.250 0.016 0.000 0.515 46 N N -2.274 116.431 118.700 0.009 0.000 2.328 46 N HA 0.071 4.814 4.740 0.006 0.000 0.247 46 N C 0.266 175.780 175.510 0.006 0.000 1.165 46 N CA -1.061 51.993 53.050 0.007 0.000 0.873 46 N CB -1.128 37.363 38.487 0.007 0.000 1.125 46 N HN -0.421 7.866 8.380 0.010 0.099 0.513 47 G N -0.046 108.758 108.800 0.006 0.000 2.155 47 G HA2 -0.436 3.527 3.960 0.005 0.000 0.257 47 G HA3 -0.436 3.527 3.960 0.005 0.000 0.257 47 G C -1.356 173.547 174.900 0.006 0.000 0.983 47 G CA 0.745 45.848 45.100 0.005 0.000 0.676 47 G HN -0.428 7.791 8.290 0.007 0.075 0.528 48 R N -2.058 118.446 120.500 0.007 0.000 2.691 48 R HA 0.275 4.619 4.340 0.006 0.000 0.259 48 R C -1.726 174.579 176.300 0.008 0.000 1.048 48 R CA -0.996 55.109 56.100 0.007 0.000 1.086 48 R CB 2.375 32.680 30.300 0.008 0.000 1.166 48 R HN -0.197 8.013 8.270 0.007 0.064 0.526 49 K N -2.041 118.363 120.400 0.008 0.000 2.477 49 K HA 0.705 5.223 4.320 0.009 -0.193 0.255 49 K C -1.044 175.562 176.600 0.009 0.000 0.952 49 K CA -1.447 54.845 56.287 0.009 0.000 0.826 49 K CB 3.162 35.667 32.500 0.008 0.000 1.331 49 K HN 0.010 8.264 8.250 0.008 0.000 0.437 50 A N 2.360 125.186 122.820 0.010 0.000 2.456 50 A HA 0.342 4.668 4.320 0.010 0.000 0.288 50 A C -1.499 176.091 177.584 0.010 0.000 1.042 50 A CA -0.492 51.551 52.037 0.010 0.000 0.738 50 A CB 2.510 21.517 19.000 0.012 0.000 1.266 50 A HN 0.329 8.485 8.150 0.010 0.000 0.407 51 c N 3.402 122.007 118.600 0.009 0.000 2.601 51 c HA 0.299 5.022 4.570 0.009 -0.147 0.409 51 c C -0.003 174.092 174.090 0.008 0.000 1.293 51 c CA 0.411 56.745 56.329 0.009 0.000 2.101 51 c CB -0.849 41.666 42.510 0.009 0.000 2.639 51 c HN 0.544 8.780 8.230 0.009 0.000 0.592 52 L N 1.533 122.759 121.223 0.006 0.000 2.279 52 L HA 0.443 5.020 4.340 0.006 -0.233 0.262 52 L C -1.271 175.601 176.870 0.003 0.000 1.019 52 L CA -1.909 52.934 54.840 0.005 0.000 0.823 52 L CB 3.205 45.266 42.059 0.004 0.000 1.358 52 L HN 0.113 8.234 8.230 0.006 0.113 0.432 53 N N -0.282 118.419 118.700 0.002 0.000 2.426 53 N HA 0.360 5.100 4.740 -0.001 0.000 0.257 53 N C -0.891 174.618 175.510 -0.002 0.000 1.002 53 N CA -2.680 50.370 53.050 -0.000 0.000 0.942 53 N CB 1.947 40.434 38.487 -0.000 0.000 1.112 53 N HN -0.486 7.896 8.380 0.003 0.000 0.499 54 P HA 0.115 4.532 4.420 -0.004 0.000 0.242 54 P C -1.529 175.768 177.300 -0.005 0.000 1.197 54 P CA 1.164 64.261 63.100 -0.004 0.000 0.765 54 P CB 0.047 31.744 31.700 -0.005 0.000 0.936 55 A N -3.903 118.914 122.820 -0.005 0.000 2.195 55 A HA 0.099 4.416 4.320 -0.005 0.000 0.210 55 A C -0.013 177.569 177.584 -0.003 0.000 1.165 55 A CA -0.143 51.892 52.037 -0.005 0.000 0.806 55 A CB 0.190 19.187 19.000 -0.005 0.000 0.847 55 A HN 0.002 8.057 8.150 -0.004 0.093 0.482 56 S N -1.013 114.685 115.700 -0.003 0.000 2.672 56 S HA 0.326 4.795 4.470 -0.001 0.000 0.276 56 S C -1.025 173.574 174.600 -0.003 0.000 1.207 56 S CA -2.482 55.717 58.200 -0.002 0.000 1.002 56 S CB 0.539 63.739 63.200 0.000 0.000 0.998 56 S HN -0.689 7.466 8.310 -0.003 0.153 0.542 57 P HA 0.016 4.434 4.420 -0.005 0.000 0.219 57 P C 0.977 178.274 177.300 -0.005 0.000 1.154 57 P CA 1.711 64.809 63.100 -0.004 0.000 0.826 57 P CB 0.274 31.973 31.700 -0.002 0.000 0.795 58 I N -1.799 118.769 120.570 -0.003 0.000 2.315 58 I HA -0.390 3.775 4.170 -0.009 0.000 0.248 58 I C 1.884 177.995 176.117 -0.009 0.000 1.117 58 I CA 3.492 64.789 61.300 -0.005 0.000 1.404 58 I CB -0.358 37.644 38.000 0.004 0.000 1.071 58 I HN -0.319 7.891 8.210 -0.000 0.000 0.419 59 V N 0.419 120.330 119.914 -0.005 0.000 2.270 59 V HA -0.562 3.555 4.120 -0.006 0.000 0.245 59 V C 1.559 177.647 176.094 -0.010 0.000 1.043 59 V CA 4.381 66.677 62.300 -0.006 0.000 1.014 59 V CB -0.785 31.037 31.823 -0.003 0.000 0.645 59 V HN -0.008 8.169 8.190 -0.003 0.011 0.447 60 K N -1.469 118.926 120.400 -0.009 0.000 2.160 60 K HA -0.394 3.920 4.320 -0.009 0.000 0.206 60 K C 2.559 179.150 176.600 -0.014 0.000 1.047 60 K CA 3.452 59.733 56.287 -0.010 0.000 0.930 60 K CB -0.636 31.859 32.500 -0.008 0.000 0.720 60 K HN -0.754 7.492 8.250 -0.007 0.000 0.450 61 K N -1.634 118.756 120.400 -0.018 0.000 2.243 61 K HA -0.096 4.210 4.320 -0.024 0.000 0.201 61 K C 2.477 179.055 176.600 -0.035 0.000 1.051 61 K CA 0.934 57.206 56.287 -0.027 0.000 0.970 61 K CB -0.630 31.852 32.500 -0.030 0.000 0.755 61 K HN -0.628 7.485 8.250 -0.016 0.128 0.465 62 I N 0.841 121.392 120.570 -0.032 0.000 2.264 62 I HA -0.460 3.678 4.170 -0.054 0.000 0.248 62 I C 1.960 178.060 176.117 -0.028 0.000 1.111 62 I CA 4.359 65.638 61.300 -0.036 0.000 1.382 62 I CB -0.106 37.881 38.000 -0.022 0.000 1.060 62 I HN -0.179 7.894 8.210 -0.024 0.122 0.418 63 I N -0.010 120.547 120.570 -0.020 0.000 2.188 63 I HA -0.540 3.622 4.170 -0.014 0.000 0.237 63 I C 1.368 177.474 176.117 -0.018 0.000 1.073 63 I CA 3.332 64.623 61.300 -0.015 0.000 1.359 63 I CB -0.417 37.577 38.000 -0.010 0.000 1.083 63 I HN -0.465 7.725 8.210 -0.018 0.009 0.412 64 E N -0.615 119.574 120.200 -0.018 0.000 2.253 64 E HA -0.505 3.836 4.350 -0.014 0.000 0.202 64 E C 2.649 179.236 176.600 -0.023 0.000 1.014 64 E CA 3.472 59.861 56.400 -0.018 0.000 0.823 64 E CB -0.349 29.340 29.700 -0.018 0.000 0.736 64 E HN -0.602 7.748 8.360 -0.017 0.000 0.478 65 K N -1.398 118.984 120.400 -0.031 0.000 1.980 65 K HA -0.219 4.079 4.320 -0.037 0.000 0.208 65 K C 2.549 179.131 176.600 -0.029 0.000 1.043 65 K CA 2.766 59.030 56.287 -0.039 0.000 0.938 65 K CB -0.014 32.449 32.500 -0.062 0.000 0.724 65 K HN -0.379 7.813 8.250 -0.033 0.039 0.438 66 M N 0.261 119.845 119.600 -0.026 0.000 2.103 66 M HA -0.422 4.048 4.480 -0.018 0.000 0.255 66 M C 1.896 178.188 176.300 -0.013 0.000 1.074 66 M CA 2.782 58.071 55.300 -0.018 0.000 1.090 66 M CB -0.569 32.023 32.600 -0.013 0.000 1.325 66 M HN -0.764 7.508 8.290 -0.029 0.000 0.403 67 L N -3.147 118.069 121.223 -0.012 0.000 2.010 67 L HA -0.442 3.894 4.340 -0.007 0.000 0.219 67 L C 2.716 179.581 176.870 -0.009 0.000 1.077 67 L CA 3.443 58.277 54.840 -0.009 0.000 0.773 67 L CB -0.489 41.564 42.059 -0.009 0.000 0.892 67 L HN -0.060 8.163 8.230 -0.014 -0.001 0.436 68 N N -2.728 115.965 118.700 -0.012 0.000 2.244 68 N HA -0.276 4.459 4.740 -0.008 0.000 0.183 68 N C 1.368 176.872 175.510 -0.009 0.000 1.016 68 N CA 2.365 55.409 53.050 -0.011 0.000 0.866 68 N CB 0.004 38.483 38.487 -0.013 0.000 0.980 68 N HN -0.321 7.976 8.380 -0.015 0.074 0.430 69 S N -2.160 113.534 115.700 -0.011 0.000 2.428 69 S HA -0.262 4.203 4.470 -0.007 0.000 0.240 69 S C 0.778 175.375 174.600 -0.005 0.000 1.036 69 S CA 2.556 60.751 58.200 -0.008 0.000 1.009 69 S CB 0.160 63.355 63.200 -0.008 0.000 0.803 69 S HN -0.294 7.892 8.310 -0.014 0.116 0.486 70 D N -0.221 120.176 120.400 -0.005 0.000 2.736 70 D HA 0.045 4.684 4.640 -0.002 0.000 0.293 70 D C -0.804 175.494 176.300 -0.003 0.000 1.241 70 D CA -0.885 53.113 54.000 -0.003 0.000 0.965 70 D CB -0.458 40.340 40.800 -0.002 0.000 0.992 70 D HN -0.511 7.704 8.370 -0.006 0.151 0.510 71 K N 1.888 122.286 120.400 -0.003 0.000 2.562 71 K HA 0.193 4.512 4.320 -0.003 0.000 0.206 71 K C -0.738 175.861 176.600 -0.002 0.000 1.033 71 K CA -1.365 54.920 56.287 -0.003 0.000 1.029 71 K CB -1.312 31.186 32.500 -0.003 0.000 1.393 71 K HN -0.253 7.996 8.250 -0.003 0.000 0.539 72 S N 1.626 117.325 115.700 -0.001 0.000 3.795 72 S HA -0.370 4.100 4.470 -0.000 0.000 0.682 72 S C -1.415 173.184 174.600 -0.000 0.000 1.792 72 S CA 0.762 58.962 58.200 -0.001 0.000 1.892 72 S CB 0.300 63.500 63.200 -0.001 0.000 0.343 72 S HN 0.450 8.759 8.310 -0.001 0.000 1.341 73 N N 0.000 118.700 118.700 0.000 0.000 1.763 73 N HA 0.000 4.740 4.740 0.001 0.000 0.220 73 N CA 0.000 53.050 53.050 0.001 0.000 0.885 73 N CB 0.000 38.487 38.487 0.001 0.000 1.341 73 N HN 0.000 8.380 8.380 0.000 0.000 0.667