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_A 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 -0.653 115.038 115.700 -0.015 0.000 2.305 2 S HA 0.405 4.865 4.470 -0.016 0.000 0.208 2 S C -2.560 172.025 174.600 -0.025 0.000 0.797 2 S CA -0.109 58.080 58.200 -0.018 0.000 1.007 2 S CB 0.962 64.151 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 4.179 124.079 119.914 -0.024 0.000 2.766 3 V HA 0.193 4.288 4.120 -0.041 0.000 0.286 3 V C -2.682 173.396 176.094 -0.025 0.000 1.237 3 V CA 1.022 63.304 62.300 -0.031 0.000 0.934 3 V CB 1.716 33.522 31.823 -0.029 0.000 1.068 3 V HN -0.163 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 0.339 19.330 19.000 -0.014 0.000 1.395 4 A HN 0.238 8.366 8.150 -0.036 0.000 0.511 5 T N -1.358 113.184 114.554 -0.021 0.000 3.830 5 T HA -0.219 4.122 4.350 -0.015 0.000 0.351 5 T C -0.597 174.094 174.700 -0.016 0.000 0.758 5 T CA 1.243 63.335 62.100 -0.014 0.000 1.857 5 T CB 0.100 68.966 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 -1.231 118.951 120.200 -0.029 0.000 3.312 6 E HA 0.077 4.420 4.350 -0.012 0.000 0.215 6 E C -1.482 175.092 176.600 -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 8.424 8.360 -0.040 0.026 0.433 7 L N 2.400 123.596 121.223 -0.045 0.000 2.353 7 L HA 0.252 4.536 4.340 -0.092 0.000 0.270 7 L C -1.367 175.533 176.870 0.049 0.000 1.003 7 L CA -0.517 54.273 54.840 -0.083 0.000 0.862 7 L CB 0.900 42.770 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 1.221 121.754 120.500 0.055 0.000 2.598 8 R HA 0.193 4.590 4.340 0.094 0.000 0.279 8 R C -0.707 175.659 176.300 0.110 0.000 0.984 8 R CA -1.751 54.398 56.100 0.081 0.000 0.999 8 R CB 1.927 32.253 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 2.840 121.494 118.600 0.090 0.000 2.292 9 c HA -0.180 4.443 4.570 0.089 0.000 0.414 9 c C 1.296 175.423 174.090 0.061 0.000 1.467 9 c CA 1.998 58.368 56.329 0.069 0.000 1.409 9 c CB -2.059 40.466 42.510 0.026 0.000 2.539 9 c HN 0.692 8.964 8.230 0.070 0.000 0.626 10 Q N 2.260 122.108 119.800 0.080 0.000 2.290 10 Q HA -0.316 4.049 4.340 0.042 0.000 0.211 10 Q C -0.302 175.718 176.000 0.032 0.000 0.991 10 Q CA 2.548 58.381 55.803 0.051 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 -2.145 116.472 118.600 0.028 0.000 3.075 11 c HA 0.238 4.818 4.570 0.016 0.000 0.262 11 c C 0.487 174.584 174.090 0.013 0.000 1.371 11 c CA -1.408 54.931 56.329 0.017 0.000 1.594 11 c CB -1.896 40.622 42.510 0.013 0.000 1.849 11 c HN -0.185 8.018 8.230 0.033 0.047 0.475 12 L N 1.011 122.243 121.223 0.014 0.000 2.103 12 L HA -0.279 4.067 4.340 0.010 0.000 0.215 12 L C 0.503 177.377 176.870 0.007 0.000 1.080 12 L CA 2.614 57.461 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 -4.394 115.410 119.800 0.007 0.000 2.852 13 Q HA 0.158 4.500 4.340 0.004 0.000 0.262 13 Q C -1.503 174.500 176.000 0.005 0.000 1.051 13 Q CA -0.967 54.839 55.803 0.005 0.000 0.894 13 Q CB 2.828 31.569 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 -3.837 110.720 114.554 0.004 0.000 2.830 14 T HA 0.225 4.697 4.350 0.006 -0.119 0.322 14 T C -1.502 173.201 174.700 0.005 0.000 1.501 14 T CA -1.169 60.934 62.100 0.005 0.000 1.036 14 T CB 2.359 71.229 68.868 0.003 0.000 1.379 14 T HN -0.026 8.216 8.240 0.004 0.000 0.493 15 L N 0.174 121.401 121.223 0.006 0.000 2.346 15 L HA 0.373 4.717 4.340 0.007 0.000 0.274 15 L C 0.961 177.836 176.870 0.008 0.000 1.007 15 L CA -1.809 53.036 54.840 0.008 0.000 0.818 15 L CB 1.611 43.676 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 1.537 121.342 119.800 0.008 0.000 2.242 16 Q HA -0.429 3.914 4.340 0.006 0.000 0.211 16 Q C -0.271 175.735 176.000 0.009 0.000 0.992 16 Q CA 2.673 58.481 55.803 0.008 0.000 0.889 16 Q CB 0.426 29.170 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 -7.321 101.486 108.800 0.013 0.000 2.350 17 G HA2 -0.176 3.791 3.960 0.011 0.000 0.282 17 G HA3 -0.176 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 44.361 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 -6.078 114.511 120.570 0.032 0.000 2.890 18 I HA 0.098 4.312 4.170 0.072 0.000 0.301 18 I C -1.689 174.479 176.117 0.086 0.000 1.579 18 I CA -2.098 59.239 61.300 0.062 0.000 0.959 18 I CB 2.726 40.757 38.000 0.051 0.000 1.368 18 I HN -0.170 8.052 8.210 0.020 0.000 0.536 19 H N 1.819 120.890 119.070 0.001 0.000 2.948 19 H HA 0.040 4.596 4.556 0.001 0.000 0.351 19 H C 0.467 175.795 175.328 0.001 0.000 1.079 19 H CA 0.390 56.438 56.048 0.001 0.000 1.407 19 H CB 0.736 30.499 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 4.420 4.420 -0.048 0.000 0.245 20 P C -0.721 176.575 177.300 -0.007 0.000 1.212 20 P CA 0.745 63.792 63.100 -0.089 0.000 0.774 20 P CB 0.265 31.874 31.700 -0.152 0.000 0.999 21 K N -4.251 116.199 120.400 0.083 0.000 2.323 21 K HA 0.001 4.359 4.320 0.064 0.000 0.197 21 K C 0.428 177.077 176.600 0.082 0.000 1.043 21 K CA 0.913 57.266 56.287 0.110 0.000 0.997 21 K CB 0.052 32.672 32.500 0.201 0.000 0.807 21 K HN -0.595 7.668 8.250 0.152 0.078 0.497 22 N N -2.551 116.203 118.700 0.091 0.000 2.446 22 N HA -0.023 4.745 4.740 0.045 0.000 0.179 22 N C -0.269 175.264 175.510 0.037 0.000 1.054 22 N CA 0.887 53.971 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 -0.727 7.731 8.380 0.129 0.000 0.448 23 I N -1.972 118.617 120.570 0.033 0.000 2.970 23 I HA -0.186 3.995 4.170 0.018 0.000 0.310 23 I C -1.178 174.947 176.117 0.014 0.000 1.010 23 I CA 1.034 62.345 61.300 0.018 0.000 1.228 23 I CB 1.072 39.079 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 -0.565 119.241 119.800 0.010 0.000 2.427 24 Q HA 0.163 4.508 4.340 0.008 0.000 0.249 24 Q C -0.909 175.094 176.000 0.005 0.000 0.783 24 Q CA -0.159 55.648 55.803 0.008 0.000 0.978 24 Q CB 3.823 32.566 28.738 0.008 0.000 1.273 24 Q HN 0.048 8.252 8.270 0.009 0.072 0.524 25 S N -3.991 111.712 115.700 0.005 0.000 2.709 25 S HA 0.164 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 2.545 65.748 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 0.689 120.605 119.914 0.002 0.000 2.501 26 V HA 0.385 4.747 4.120 0.003 -0.241 0.277 26 V C -1.301 174.795 176.094 0.004 0.000 1.004 26 V CA -1.237 61.065 62.300 0.002 0.000 0.862 26 V CB 1.695 33.517 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 7.819 126.523 118.700 0.007 0.000 2.420 27 N HA 0.112 4.857 4.740 0.009 0.000 0.249 27 N C -1.704 173.813 175.510 0.012 0.000 1.033 27 N CA -0.974 52.082 53.050 0.009 0.000 0.944 27 N CB 0.798 39.291 38.487 0.011 0.000 1.113 27 N HN -0.093 8.194 8.380 0.007 0.097 0.502 28 V N 4.907 124.828 119.914 0.012 0.000 2.277 28 V HA 0.097 4.375 4.120 0.012 -0.150 0.269 28 V C -0.937 175.169 176.094 0.021 0.000 1.036 28 V CA -1.090 61.217 62.300 0.013 0.000 0.821 28 V CB -0.180 31.648 31.823 0.008 0.000 1.052 28 V HN 0.225 8.422 8.190 0.011 0.000 0.462 29 K N 8.960 129.378 120.400 0.031 0.000 2.267 29 K HA 0.173 4.525 4.320 0.054 0.000 0.282 29 K C -0.500 176.126 176.600 0.044 0.000 1.078 29 K CA -0.755 55.565 56.287 0.054 0.000 0.903 29 K CB 0.532 33.081 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 6.720 122.443 115.700 0.039 0.000 2.587 30 S HA 0.006 4.475 4.470 -0.002 0.000 0.260 30 S C -0.949 173.639 174.600 -0.021 0.000 1.353 30 S CA -0.955 57.251 58.200 0.011 0.000 0.995 30 S CB -0.442 62.767 63.200 0.014 0.000 0.912 30 S HN 0.075 8.412 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 -1.619 175.574 177.300 -0.179 0.000 1.238 31 P CA -0.451 62.547 63.100 -0.169 0.000 0.794 31 P CB 0.985 32.618 31.700 -0.112 0.000 0.955 32 G N 0.823 109.405 108.800 -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 4.323 3.960 0.059 0.000 0.203 32 G C -2.636 172.198 174.900 -0.110 0.000 1.170 32 G CA 0.625 45.646 45.100 -0.131 0.000 0.880 32 G HN -0.165 7.653 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 -0.979 176.436 177.300 0.192 0.000 1.281 33 P CA 0.759 63.942 63.100 0.138 0.000 0.792 33 P CB 0.285 32.074 31.700 0.149 0.000 1.193 34 H N -5.921 113.149 119.070 -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 -0.523 55.526 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 0.605 118.911 118.600 -0.490 0.000 2.599 35 c HA 0.289 4.780 4.570 -0.132 0.000 0.354 35 c C -0.981 172.961 174.090 -0.247 0.000 1.092 35 c CA -0.707 55.462 56.329 -0.265 0.000 1.280 35 c CB 0.248 42.636 42.510 -0.203 0.000 1.829 35 c HN -0.275 7.340 8.230 -1.023 0.000 0.454 36 A N 5.835 128.573 122.820 -0.136 0.000 2.259 36 A HA -0.016 4.234 4.320 -0.116 0.000 0.208 36 A C -1.353 176.185 177.584 -0.078 0.000 1.201 36 A CA 0.919 52.896 52.037 -0.100 0.000 0.824 36 A CB 0.070 19.033 19.000 -0.062 0.000 0.838 36 A HN 0.388 8.477 8.150 -0.101 0.000 0.485 37 Q N -1.298 118.454 119.800 -0.080 0.000 2.325 37 Q HA 0.192 4.506 4.340 -0.043 0.000 0.270 37 Q C -0.563 175.406 176.000 -0.051 0.000 1.020 37 Q CA -1.843 53.929 55.803 -0.052 0.000 0.785 37 Q CB 1.796 30.512 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 5.541 120.072 114.554 -0.038 0.000 2.854 38 T HA -0.287 4.044 4.350 -0.031 0.000 0.336 38 T C 0.018 174.708 174.700 -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 -0.034 0.000 0.549 39 E N 2.556 122.753 120.200 -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 -1.312 55.090 56.400 0.004 0.000 0.814 39 E CB 1.918 31.626 29.700 0.014 0.000 1.302 39 E HN -0.117 8.242 8.360 -0.001 0.000 0.408 40 V N 4.173 124.091 119.914 0.006 0.000 2.743 40 V HA 0.215 4.430 4.120 0.007 -0.091 0.301 40 V C -0.500 175.599 176.094 0.008 0.000 1.057 40 V CA -1.276 61.027 62.300 0.006 0.000 1.006 40 V CB 0.792 32.617 31.823 0.002 0.000 1.024 40 V HN -0.200 7.992 8.190 0.003 0.000 0.473 41 I N 3.133 123.708 120.570 0.008 0.000 2.802 41 I HA 0.226 4.524 4.170 0.009 -0.122 0.298 41 I C -1.946 174.176 176.117 0.007 0.000 1.176 41 I CA -1.030 60.276 61.300 0.009 0.000 1.025 41 I CB 4.809 42.816 38.000 0.011 0.000 1.243 41 I HN 0.052 8.267 8.210 0.007 0.000 0.424 42 A N 4.479 127.303 122.820 0.008 0.000 2.375 42 A HA 0.726 5.290 4.320 0.006 -0.240 0.295 42 A C -1.288 176.301 177.584 0.008 0.000 1.066 42 A CA -1.566 50.475 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 8.815 123.373 114.554 0.008 0.000 2.782 43 T HA 0.242 4.728 4.350 0.008 -0.131 0.298 43 T C 0.357 175.062 174.700 0.009 0.000 0.944 43 T CA 0.191 62.296 62.100 0.008 0.000 1.001 43 T CB -0.677 68.195 68.868 0.007 0.000 0.932 43 T HN -0.114 8.014 8.240 0.007 0.116 0.524 44 L N 5.883 127.113 121.223 0.011 0.000 2.453 44 L HA -0.305 4.261 4.340 0.016 -0.216 0.283 44 L C 1.494 178.371 176.870 0.012 0.000 1.284 44 L CA 1.340 56.188 54.840 0.013 0.000 0.822 44 L CB 0.016 42.083 42.059 0.014 0.000 1.081 44 L HN 0.145 8.315 8.230 0.011 0.067 0.562 45 K N -1.917 118.491 120.400 0.013 0.000 2.476 45 K HA -0.015 4.311 4.320 0.010 0.000 0.196 45 K C -0.236 176.369 176.600 0.009 0.000 1.025 45 K CA 1.239 57.532 56.287 0.011 0.000 1.138 45 K CB -0.609 31.899 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 -2.277 116.429 118.700 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 -1.060 51.994 53.050 0.007 0.000 0.873 46 N CB -1.130 37.361 38.487 0.007 0.000 1.125 46 N HN -0.422 7.865 8.380 0.010 0.099 0.513 47 G N -0.048 108.755 108.800 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 -1.357 173.547 174.900 0.006 0.000 0.983 47 G CA 0.744 45.847 45.100 0.005 0.000 0.676 47 G HN -0.428 7.790 8.290 0.007 0.076 0.528 48 R N -2.054 118.450 120.500 0.007 0.000 2.691 48 R HA 0.275 4.618 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 -0.994 55.110 56.100 0.007 0.000 1.086 48 R CB 2.372 32.677 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 -2.040 118.364 120.400 0.008 0.000 2.477 49 K HA 0.705 5.223 4.320 0.009 -0.193 0.255 49 K C -1.043 175.562 176.600 0.009 0.000 0.952 49 K CA -1.448 54.844 56.287 0.009 0.000 0.826 49 K CB 3.163 35.668 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 2.361 125.187 122.820 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 -0.494 51.549 52.037 0.010 0.000 0.738 50 A CB 2.512 21.519 19.000 0.012 0.000 1.266 50 A HN 0.328 8.484 8.150 0.010 0.000 0.407 51 c N 3.394 121.999 118.600 0.009 0.000 2.601 51 c HA 0.300 5.022 4.570 0.009 -0.147 0.409 51 c C -0.004 174.091 174.090 0.008 0.000 1.293 51 c CA 0.412 56.746 56.329 0.009 0.000 2.101 51 c CB -0.845 41.671 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 1.515 122.742 121.223 0.006 0.000 2.279 52 L HA 0.443 5.020 4.340 0.006 -0.233 0.262 52 L C -1.274 175.598 176.870 0.003 0.000 1.019 52 L CA -1.909 52.934 54.840 0.005 0.000 0.823 52 L CB 3.212 45.273 42.059 0.004 0.000 1.358 52 L HN 0.114 8.235 8.230 0.006 0.113 0.432 53 N N -0.286 118.415 118.700 0.002 0.000 2.426 53 N HA 0.361 5.101 4.740 -0.001 0.000 0.257 53 N C -0.890 174.618 175.510 -0.002 0.000 1.002 53 N CA -2.685 50.365 53.050 -0.000 0.000 0.942 53 N CB 1.952 40.438 38.487 -0.000 0.000 1.112 53 N HN -0.486 7.895 8.380 0.003 0.000 0.499 54 P HA 0.114 4.531 4.420 -0.004 0.000 0.242 54 P C -1.527 175.770 177.300 -0.005 0.000 1.197 54 P CA 1.167 64.265 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 -3.911 118.906 122.820 -0.005 0.000 2.195 55 A HA 0.099 4.416 4.320 -0.005 0.000 0.210 55 A C -0.014 177.568 177.584 -0.003 0.000 1.165 55 A CA -0.143 51.891 52.037 -0.005 0.000 0.806 55 A CB 0.189 19.186 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 -1.013 114.686 115.700 -0.003 0.000 2.672 56 S HA 0.326 4.795 4.470 -0.001 0.000 0.276 56 S C -1.023 173.576 174.600 -0.003 0.000 1.207 56 S CA -2.485 55.714 58.200 -0.002 0.000 1.002 56 S CB 0.541 63.741 63.200 0.000 0.000 0.998 56 S HN -0.690 7.466 8.310 -0.003 0.153 0.542 57 P HA 0.015 4.432 4.420 -0.005 0.000 0.219 57 P C 0.976 178.273 177.300 -0.005 0.000 1.154 57 P CA 1.716 64.814 63.100 -0.004 0.000 0.826 57 P CB 0.273 31.972 31.700 -0.002 0.000 0.795 58 I N -1.807 118.761 120.570 -0.003 0.000 2.315 58 I HA -0.390 3.775 4.170 -0.009 0.000 0.248 58 I C 1.882 177.994 176.117 -0.009 0.000 1.117 58 I CA 3.490 64.787 61.300 -0.005 0.000 1.404 58 I CB -0.357 37.645 38.000 0.004 0.000 1.071 58 I HN -0.318 7.892 8.210 -0.000 0.000 0.419 59 V N 0.420 120.331 119.914 -0.005 0.000 2.270 59 V HA -0.561 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 4.379 66.675 62.300 -0.006 0.000 1.014 59 V CB -0.785 31.036 31.823 -0.003 0.000 0.645 59 V HN -0.009 8.168 8.190 -0.003 0.011 0.447 60 K N -1.466 118.929 120.400 -0.009 0.000 2.160 60 K HA -0.395 3.920 4.320 -0.009 0.000 0.206 60 K C 2.559 179.151 176.600 -0.014 0.000 1.047 60 K CA 3.452 59.733 56.287 -0.010 0.000 0.930 60 K CB -0.637 31.858 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 -1.635 118.754 120.400 -0.018 0.000 2.243 61 K HA -0.096 4.210 4.320 -0.024 0.000 0.201 61 K C 2.478 179.057 176.600 -0.035 0.000 1.051 61 K CA 0.934 57.205 56.287 -0.027 0.000 0.970 61 K CB -0.631 31.852 32.500 -0.030 0.000 0.755 61 K HN -0.628 7.485 8.250 -0.016 0.127 0.465 62 I N 0.840 121.390 120.570 -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 4.357 65.636 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 -0.178 7.895 8.210 -0.024 0.122 0.418 63 I N -0.007 120.551 120.570 -0.020 0.000 2.188 63 I HA -0.540 3.622 4.170 -0.014 0.000 0.237 63 I C 1.367 177.473 176.117 -0.018 0.000 1.073 63 I CA 3.334 64.624 61.300 -0.015 0.000 1.359 63 I CB -0.416 37.578 38.000 -0.010 0.000 1.083 63 I HN -0.465 7.724 8.210 -0.018 0.010 0.412 64 E N -0.618 119.571 120.200 -0.018 0.000 2.253 64 E HA -0.505 3.836 4.350 -0.014 0.000 0.202 64 E C 2.650 179.236 176.600 -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 -0.601 7.749 8.360 -0.017 0.000 0.478 65 K N -1.401 118.981 120.400 -0.031 0.000 1.980 65 K HA -0.218 4.080 4.320 -0.037 0.000 0.208 65 K C 2.550 179.132 176.600 -0.029 0.000 1.043 65 K CA 2.766 59.029 56.287 -0.039 0.000 0.938 65 K CB -0.014 32.450 32.500 -0.062 0.000 0.724 65 K HN -0.381 7.811 8.250 -0.033 0.039 0.438 66 M N 0.260 119.844 119.600 -0.026 0.000 2.103 66 M HA -0.421 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 2.780 58.069 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 7.509 8.290 -0.029 0.000 0.403 67 L N -3.139 118.076 121.223 -0.012 0.000 2.010 67 L HA -0.442 3.893 4.340 -0.007 0.000 0.219 67 L C 2.713 179.577 176.870 -0.009 0.000 1.077 67 L CA 3.444 58.278 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 8.162 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 1.368 176.873 175.510 -0.009 0.000 1.016 68 N CA 2.367 55.411 53.050 -0.011 0.000 0.866 68 N CB 0.003 38.482 38.487 -0.013 0.000 0.980 68 N HN -0.322 7.975 8.380 -0.015 0.074 0.430 69 S N -2.166 113.528 115.700 -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 -0.296 7.890 8.310 -0.014 0.116 0.486 70 D N -0.228 120.169 120.400 -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 -0.888 53.110 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 0.152 0.510 71 K N 1.881 122.279 120.400 -0.003 0.000 2.562 71 K HA 0.193 4.512 4.320 -0.003 0.000 0.206 71 K C -0.735 175.864 176.600 -0.002 0.000 1.033 71 K CA -1.364 54.921 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 1.632 117.331 115.700 -0.001 0.000 3.795 72 S HA -0.370 4.100 4.470 -0.000 0.000 0.682 72 S C -1.414 173.185 174.600 -0.000 0.000 1.792 72 S CA 0.762 58.961 58.200 -0.001 0.000 1.892 72 S CB 0.301 63.501 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