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 1pfm_1_A DATA FIRST_RESID 3 DATA SEQUENCE MSAKELRcQc VKTTSQVRPR HITSLEVIKA GPHcPTAQLI ATLKNGRKIc DATA SEQUENCE LDLQAPLYKK IIKKLLES 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 3 M HA 0.000 4.482 4.480 0.004 0.000 0.227 3 M C 0.000 176.304 176.300 0.006 0.000 1.140 3 M CA 0.000 55.302 55.300 0.004 0.000 0.988 3 M CB 0.000 32.601 32.600 0.001 0.000 1.302 4 S N 0.719 116.423 115.700 0.005 0.000 2.454 4 S HA 0.318 4.795 4.470 0.012 0.000 0.306 4 S C 0.001 174.606 174.600 0.008 0.000 1.100 4 S CA -0.640 57.565 58.200 0.008 0.000 1.087 4 S CB 1.806 65.008 63.200 0.004 0.000 1.019 4 S HN -0.320 7.992 8.310 0.003 0.000 0.480 5 A N 5.870 128.697 122.820 0.012 0.000 1.822 5 A HA -0.016 4.309 4.320 0.008 0.000 0.214 5 A C -0.904 176.685 177.584 0.009 0.000 1.245 5 A CA 1.677 53.721 52.037 0.010 0.000 0.608 5 A CB 0.371 19.379 19.000 0.013 0.000 0.896 5 A HN 0.502 8.663 8.150 0.017 0.000 0.457 6 K N -1.923 118.483 120.400 0.010 0.000 2.575 6 K HA 0.043 4.366 4.320 0.006 0.000 0.271 6 K C -1.781 174.825 176.600 0.010 0.000 1.013 6 K CA 0.661 56.953 56.287 0.008 0.000 0.939 6 K CB 0.908 33.412 32.500 0.006 0.000 1.328 6 K HN -0.227 8.031 8.250 0.014 0.000 0.450 7 E N 1.795 121.999 120.200 0.008 0.000 3.179 7 E HA -0.281 4.072 4.350 0.005 0.000 0.148 7 E C -0.836 175.773 176.600 0.016 0.000 1.916 7 E CA 0.802 57.208 56.400 0.008 0.000 0.709 7 E CB -0.225 29.479 29.700 0.008 0.000 1.081 7 E HN 0.308 8.671 8.360 0.005 0.000 0.351 8 L N 0.243 121.476 121.223 0.017 0.000 2.464 8 L HA 0.184 4.553 4.340 0.049 0.000 0.264 8 L C -0.276 176.609 176.870 0.025 0.000 1.062 8 L CA -1.487 53.375 54.840 0.035 0.000 0.935 8 L CB 1.275 43.359 42.059 0.041 0.000 1.603 8 L HN -0.270 7.965 8.230 0.008 0.000 0.528 9 R N 0.047 120.569 120.500 0.036 0.000 2.513 9 R HA 0.171 4.501 4.340 -0.015 0.000 0.283 9 R C -1.747 174.466 176.300 -0.144 0.000 1.535 9 R CA -0.620 55.476 56.100 -0.007 0.000 1.315 9 R CB 0.044 30.379 30.300 0.059 0.000 1.163 9 R HN -0.192 8.029 8.270 0.091 0.104 0.573 10 c N 2.413 120.920 118.600 -0.155 0.000 2.605 10 c HA 0.024 4.346 4.570 -0.413 0.000 0.404 10 c C 0.584 174.570 174.090 -0.174 0.000 1.284 10 c CA 0.505 56.694 56.329 -0.234 0.000 2.199 10 c CB 1.195 43.618 42.510 -0.145 0.000 2.647 10 c HN 0.321 8.494 8.230 -0.094 0.000 0.604 11 Q N 2.881 122.570 119.800 -0.186 0.000 2.020 11 Q HA -0.125 4.172 4.340 -0.073 0.000 0.198 11 Q C -0.429 175.532 176.000 -0.065 0.000 0.974 11 Q CA 2.716 58.461 55.803 -0.096 0.000 0.829 11 Q CB 0.614 29.306 28.738 -0.076 0.000 0.894 11 Q HN 0.345 8.464 8.270 -0.250 0.000 0.433 12 c N -1.675 116.884 118.600 -0.067 0.000 2.281 12 c HA 0.158 4.706 4.570 -0.036 0.000 0.323 12 c C -0.984 173.078 174.090 -0.047 0.000 1.270 12 c CA -1.260 55.041 56.329 -0.046 0.000 1.559 12 c CB -0.697 41.791 42.510 -0.037 0.000 2.239 12 c HN -0.037 8.142 8.230 -0.085 0.000 0.488 13 V N 10.086 129.978 119.914 -0.037 0.000 2.583 13 V HA 0.095 4.191 4.120 -0.041 0.000 0.287 13 V C 0.152 176.231 176.094 -0.026 0.000 1.051 13 V CA -0.041 62.239 62.300 -0.034 0.000 1.010 13 V CB 0.414 32.222 31.823 -0.026 0.000 0.988 13 V HN 0.216 8.387 8.190 -0.032 0.000 0.478 14 K N 1.530 121.915 120.400 -0.026 0.000 0.828 14 K HA -0.236 4.072 4.320 -0.019 0.000 0.748 14 K C -1.351 175.238 176.600 -0.019 0.000 2.472 14 K CA 0.458 56.733 56.287 -0.019 0.000 1.651 14 K CB -0.214 32.279 32.500 -0.013 0.000 2.739 14 K HN 0.143 8.375 8.250 -0.029 0.000 0.233 15 T N 0.605 115.151 114.554 -0.014 0.000 2.817 15 T HA 0.089 4.429 4.350 -0.016 0.000 0.293 15 T C 0.997 175.696 174.700 -0.002 0.000 0.964 15 T CA -0.019 62.075 62.100 -0.010 0.000 1.085 15 T CB 0.743 69.608 68.868 -0.005 0.000 0.921 15 T HN 0.002 8.235 8.240 -0.011 0.000 0.502 16 T N 8.390 122.944 114.554 0.000 0.000 3.591 16 T HA 0.113 4.466 4.350 0.005 0.000 0.232 16 T C -0.116 174.594 174.700 0.016 0.000 1.116 16 T CA -0.007 62.096 62.100 0.007 0.000 1.063 16 T CB -1.726 67.145 68.868 0.006 0.000 1.227 16 T HN 0.500 8.653 8.240 -0.003 0.085 0.685 17 S N 1.863 117.573 115.700 0.017 0.000 2.603 17 S HA -0.243 4.245 4.470 0.030 0.000 0.229 17 S C 0.493 175.106 174.600 0.022 0.000 0.972 17 S CA 1.178 59.392 58.200 0.023 0.000 0.935 17 S CB -0.171 63.043 63.200 0.023 0.000 0.769 17 S HN -0.481 7.762 8.310 0.012 0.075 0.536 18 Q N -0.347 119.464 119.800 0.019 0.000 2.308 18 Q HA -0.192 4.158 4.340 0.016 0.000 0.209 18 Q C 0.119 176.135 176.000 0.027 0.000 0.985 18 Q CA 1.807 57.621 55.803 0.019 0.000 0.881 18 Q CB 0.105 28.852 28.738 0.016 0.000 0.917 18 Q HN 0.115 8.317 8.270 0.016 0.077 0.443 19 V N -0.797 119.138 119.914 0.034 0.000 2.644 19 V HA -0.037 4.119 4.120 0.059 0.000 0.295 19 V C -1.090 175.030 176.094 0.042 0.000 1.053 19 V CA -0.878 61.454 62.300 0.052 0.000 0.987 19 V CB 0.648 32.511 31.823 0.067 0.000 1.006 19 V HN -0.798 7.368 8.190 0.031 0.043 0.472 20 R N 4.695 125.216 120.500 0.035 0.000 2.486 20 R HA 0.341 4.681 4.340 -0.000 0.000 0.286 20 R C -1.716 174.567 176.300 -0.029 0.000 0.999 20 R CA -2.809 53.286 56.100 -0.009 0.000 0.993 20 R CB -0.466 29.809 30.300 -0.043 0.000 1.084 20 R HN -0.081 8.222 8.270 0.056 0.000 0.487 21 P HA 0.203 4.628 4.420 0.008 0.000 0.287 21 P C -1.464 175.780 177.300 -0.093 0.000 1.281 21 P CA -0.062 63.022 63.100 -0.028 0.000 0.781 21 P CB 0.969 32.665 31.700 -0.008 0.000 0.903 22 R N 3.132 123.564 120.500 -0.114 0.000 4.102 22 R HA -0.048 4.238 4.340 -0.091 0.000 0.031 22 R C -0.738 175.517 176.300 -0.075 0.000 0.815 22 R CA 1.159 57.164 56.100 -0.160 0.000 2.664 22 R CB 0.474 30.589 30.300 -0.308 0.000 1.047 22 R HN 0.277 8.524 8.270 -0.039 0.000 0.497 23 H N -1.230 117.843 119.070 0.004 0.000 2.536 23 H HA 0.079 4.637 4.556 0.003 0.000 0.276 23 H C -0.105 175.227 175.328 0.006 0.000 1.019 23 H CA -1.270 54.781 56.048 0.004 0.000 1.159 23 H CB -0.208 29.556 29.762 0.004 0.000 1.373 23 H HN 0.112 7.886 8.280 -0.842 0.000 0.584 24 I N -0.584 120.151 120.570 0.275 0.000 3.466 24 I HA -0.379 3.891 4.170 0.166 0.000 0.272 24 I C 0.073 176.243 176.117 0.088 0.000 1.305 24 I CA 1.278 62.674 61.300 0.161 0.000 1.307 24 I CB 0.690 38.756 38.000 0.110 0.000 1.365 24 I HN -0.818 7.498 8.210 0.204 0.016 0.629 25 T N 2.193 116.780 114.554 0.055 0.000 3.250 25 T HA 0.138 4.511 4.350 0.038 0.000 0.265 25 T C -0.509 174.209 174.700 0.031 0.000 0.973 25 T CA -0.093 62.028 62.100 0.036 0.000 1.040 25 T CB 1.436 70.316 68.868 0.020 0.000 1.167 25 T HN 0.113 8.385 8.240 0.053 0.000 0.471 26 S N 0.821 116.539 115.700 0.031 0.000 2.578 26 S HA 0.184 4.673 4.470 0.032 0.000 0.272 26 S C -2.637 171.981 174.600 0.030 0.000 1.145 26 S CA 0.133 58.350 58.200 0.029 0.000 0.835 26 S CB 2.560 65.773 63.200 0.022 0.000 1.104 26 S HN -0.521 7.808 8.310 0.032 0.000 0.458 27 L N -4.061 117.182 121.223 0.033 0.000 2.466 27 L HA 0.597 4.953 4.340 0.026 0.000 0.258 27 L C -1.715 175.171 176.870 0.027 0.000 0.973 27 L CA -0.706 54.153 54.840 0.032 0.000 0.826 27 L CB 4.057 46.142 42.059 0.044 0.000 1.372 27 L HN 0.073 8.324 8.230 0.034 0.000 0.409 28 E N 1.667 121.878 120.200 0.018 0.000 2.283 28 E HA 0.176 4.535 4.350 0.016 0.000 0.271 28 E C -1.352 175.252 176.600 0.005 0.000 1.031 28 E CA -1.172 55.235 56.400 0.013 0.000 0.868 28 E CB 1.427 31.132 29.700 0.008 0.000 1.094 28 E HN -0.077 8.197 8.360 0.016 0.096 0.401 29 V N 1.817 121.733 119.914 0.003 0.000 2.385 29 V HA 0.267 4.368 4.120 -0.032 0.000 0.277 29 V C -1.177 174.908 176.094 -0.015 0.000 1.012 29 V CA -1.145 61.146 62.300 -0.014 0.000 0.832 29 V CB 0.107 31.927 31.823 -0.004 0.000 1.028 29 V HN 0.231 8.425 8.190 0.008 0.000 0.436 30 I N 7.824 128.381 120.570 -0.021 0.000 2.412 30 I HA 0.174 4.345 4.170 0.002 0.000 0.296 30 I C -0.886 175.219 176.117 -0.019 0.000 0.987 30 I CA -1.447 59.848 61.300 -0.007 0.000 1.180 30 I CB 2.367 40.371 38.000 0.007 0.000 1.340 30 I HN 0.083 8.274 8.210 -0.030 0.000 0.455 31 K N 5.917 126.313 120.400 -0.007 0.000 2.273 31 K HA -0.028 4.272 4.320 -0.033 0.000 0.240 31 K C -0.983 175.617 176.600 -0.001 0.000 1.056 31 K CA -0.581 55.698 56.287 -0.013 0.000 0.910 31 K CB 1.349 33.846 32.500 -0.005 0.000 1.196 31 K HN 0.294 8.547 8.250 0.004 0.000 0.509 32 A N -0.967 121.851 122.820 -0.003 0.000 2.457 32 A HA 0.102 4.640 4.320 -0.006 -0.221 0.298 32 A C 0.140 177.752 177.584 0.046 0.000 1.288 32 A CA 0.181 52.222 52.037 0.007 0.000 0.956 32 A CB -0.262 18.736 19.000 -0.003 0.000 1.135 32 A HN 0.264 8.408 8.150 -0.010 0.000 0.535 33 G N 3.790 112.652 108.800 0.103 0.000 2.485 33 G HA2 0.193 4.206 3.960 0.088 0.000 0.260 33 G HA3 0.193 4.314 3.960 0.268 0.000 0.260 33 G C -1.586 173.411 174.900 0.161 0.000 1.459 33 G CA -0.927 44.269 45.100 0.160 0.000 1.060 33 G HN -0.375 7.973 8.290 0.096 0.000 0.546 34 P HA -0.112 4.348 4.420 0.067 0.000 0.215 34 P C 0.120 177.533 177.300 0.189 0.000 1.157 34 P CA 2.196 65.355 63.100 0.099 0.000 0.869 34 P CB 0.628 32.332 31.700 0.006 0.000 0.781 35 H N -6.609 112.457 119.070 -0.007 0.000 2.561 35 H HA 0.007 4.559 4.556 -0.006 0.000 0.278 35 H C -0.873 174.450 175.328 -0.008 0.000 1.014 35 H CA -0.171 55.873 56.048 -0.007 0.000 1.211 35 H CB -0.316 29.442 29.762 -0.006 0.000 1.365 35 H HN -0.309 8.124 8.280 0.255 0.000 0.594 36 c N 1.036 119.685 118.600 0.082 0.000 3.123 36 c HA 0.481 4.982 4.570 -0.114 0.000 0.284 36 c C -2.073 172.014 174.090 -0.005 0.000 1.076 36 c CA -2.968 53.298 56.329 -0.105 0.000 1.416 36 c CB 0.753 43.074 42.510 -0.315 0.000 1.841 36 c HN 0.027 8.362 8.230 0.361 0.112 0.501 37 P HA 0.151 4.691 4.420 0.019 -0.109 0.229 37 P C -0.459 176.834 177.300 -0.012 0.000 1.160 37 P CA 0.700 63.804 63.100 0.006 0.000 0.777 37 P CB 0.543 32.246 31.700 0.007 0.000 0.814 38 T N 0.545 115.082 114.554 -0.028 0.000 2.922 38 T HA -0.005 4.327 4.350 -0.029 0.000 0.285 38 T C -0.821 173.852 174.700 -0.046 0.000 1.005 38 T CA -1.979 60.099 62.100 -0.036 0.000 1.061 38 T CB 1.143 69.986 68.868 -0.042 0.000 1.007 38 T HN -0.558 7.605 8.240 -0.037 0.054 0.502 39 A N 4.142 126.931 122.820 -0.051 0.000 2.520 39 A HA -0.135 4.153 4.320 -0.054 0.000 0.245 39 A C -1.005 176.535 177.584 -0.073 0.000 1.072 39 A CA 1.101 53.099 52.037 -0.065 0.000 0.761 39 A CB 0.124 19.070 19.000 -0.090 0.000 1.004 39 A HN 0.290 8.411 8.150 -0.049 0.000 0.499 40 Q N 4.475 124.234 119.800 -0.068 0.000 2.456 40 Q HA 0.232 4.527 4.340 -0.074 0.000 0.252 40 Q C -2.273 173.690 176.000 -0.062 0.000 1.042 40 Q CA -0.959 54.802 55.803 -0.071 0.000 0.766 40 Q CB 1.593 30.282 28.738 -0.083 0.000 1.196 40 Q HN -0.029 8.207 8.270 -0.057 0.000 0.504 41 L N 6.194 127.377 121.223 -0.068 0.000 2.296 41 L HA 0.273 4.584 4.340 -0.048 0.000 0.286 41 L C -2.161 174.689 176.870 -0.034 0.000 1.023 41 L CA -0.691 54.114 54.840 -0.058 0.000 0.812 41 L CB 2.462 44.465 42.059 -0.092 0.000 1.223 41 L HN 0.255 8.441 8.230 -0.073 0.000 0.421 42 I N 4.245 124.805 120.570 -0.018 0.000 2.982 42 I HA 0.389 4.645 4.170 -0.009 -0.091 0.312 42 I C -1.250 174.871 176.117 0.007 0.000 1.041 42 I CA -3.102 58.194 61.300 -0.007 0.000 1.053 42 I CB 3.617 41.614 38.000 -0.006 0.000 1.248 42 I HN -0.288 7.913 8.210 -0.015 0.000 0.471 43 A N 0.781 123.608 122.820 0.012 0.000 2.524 43 A HA 0.353 4.688 4.320 0.024 0.000 0.289 43 A C -2.174 175.421 177.584 0.019 0.000 1.248 43 A CA -0.816 51.234 52.037 0.022 0.000 0.712 43 A CB 3.046 22.067 19.000 0.034 0.000 1.312 43 A HN 0.139 8.294 8.150 0.008 0.000 0.441 44 T N -1.560 113.008 114.554 0.023 0.000 2.993 44 T HA 0.660 5.251 4.350 0.008 -0.236 0.312 44 T C -1.211 173.501 174.700 0.019 0.000 1.115 44 T CA -0.855 61.254 62.100 0.015 0.000 1.027 44 T CB 3.007 71.882 68.868 0.011 0.000 1.116 44 T HN 0.045 8.304 8.240 0.031 0.000 0.464 45 L N 2.911 124.134 121.223 -0.000 0.000 2.578 45 L HA 0.228 4.585 4.340 0.030 0.000 0.259 45 L C 0.216 177.062 176.870 -0.040 0.000 1.082 45 L CA -1.587 53.242 54.840 -0.018 0.000 0.843 45 L CB 2.263 44.276 42.059 -0.077 0.000 1.535 45 L HN -0.284 7.940 8.230 -0.010 0.000 0.510 46 K N -0.228 120.119 120.400 -0.088 0.000 2.103 46 K HA -0.247 4.059 4.320 -0.024 0.000 0.204 46 K C -0.084 176.470 176.600 -0.075 0.000 1.052 46 K CA 2.083 58.331 56.287 -0.065 0.000 0.945 46 K CB -0.118 32.339 32.500 -0.071 0.000 0.722 46 K HN 0.396 8.546 8.250 -0.167 0.000 0.443 47 N N -0.109 118.522 118.700 -0.115 0.000 2.482 47 N HA 0.004 4.707 4.740 -0.061 0.000 0.242 47 N C -0.682 174.794 175.510 -0.056 0.000 1.100 47 N CA -0.640 52.362 53.050 -0.081 0.000 0.946 47 N CB -0.580 37.848 38.487 -0.097 0.000 1.227 47 N HN -0.327 7.936 8.380 -0.177 0.011 0.508 48 G N 1.841 110.619 108.800 -0.036 0.000 2.498 48 G HA2 -0.306 3.643 3.960 -0.019 0.000 0.295 48 G HA3 -0.306 3.644 3.960 -0.017 0.000 0.295 48 G C -1.258 173.629 174.900 -0.022 0.000 0.657 48 G CA 1.116 46.202 45.100 -0.023 0.000 1.702 48 G HN 0.085 8.355 8.290 -0.033 0.000 0.369 49 R N -0.122 120.364 120.500 -0.023 0.000 2.987 49 R HA 0.440 4.771 4.340 -0.014 0.000 0.248 49 R C -2.181 174.113 176.300 -0.010 0.000 1.264 49 R CA -1.891 54.198 56.100 -0.018 0.000 1.026 49 R CB 2.561 32.846 30.300 -0.026 0.000 1.286 49 R HN -0.799 7.451 8.270 -0.026 0.004 0.483 50 K N -1.949 118.448 120.400 -0.005 0.000 2.565 50 K HA 0.365 4.829 4.320 0.004 -0.142 0.251 50 K C -1.103 175.499 176.600 0.002 0.000 0.956 50 K CA -0.257 56.031 56.287 0.001 0.000 0.809 50 K CB 2.344 34.845 32.500 0.000 0.000 1.267 50 K HN 0.180 8.427 8.250 -0.006 0.000 0.438 51 I N -1.629 118.946 120.570 0.008 0.000 4.702 51 I HA 0.292 4.464 4.170 0.004 0.000 0.184 51 I C -1.376 174.745 176.117 0.006 0.000 0.991 51 I CA -2.739 58.566 61.300 0.009 0.000 1.697 51 I CB 2.182 40.193 38.000 0.018 0.000 1.272 51 I HN -0.009 8.208 8.210 0.012 0.000 0.408 52 c N -2.533 116.072 118.600 0.008 0.000 3.268 52 c HA 0.225 4.829 4.570 0.004 -0.033 0.374 52 c C -2.522 171.571 174.090 0.005 0.000 1.126 52 c CA -0.349 55.981 56.329 0.001 0.000 1.162 52 c CB 1.971 44.473 42.510 -0.013 0.000 1.503 52 c HN 0.009 8.247 8.230 0.013 0.000 0.538 53 L N 0.050 121.274 121.223 0.001 0.000 2.170 53 L HA 0.364 4.712 4.340 0.014 0.000 0.247 53 L C -2.128 174.726 176.870 -0.026 0.000 1.078 53 L CA -1.263 53.583 54.840 0.010 0.000 0.936 53 L CB 3.744 45.832 42.059 0.048 0.000 1.528 53 L HN -0.297 7.929 8.230 -0.007 0.000 0.455 54 D N -3.627 116.760 120.400 -0.021 0.000 2.487 54 D HA 0.091 4.672 4.640 -0.098 0.000 0.262 54 D C -0.878 175.269 176.300 -0.256 0.000 1.130 54 D CA -1.216 52.733 54.000 -0.084 0.000 1.038 54 D CB 0.705 41.488 40.800 -0.027 0.000 1.142 54 D HN -0.036 8.350 8.370 0.026 0.000 0.575 55 L N -2.623 118.373 121.223 -0.378 0.000 3.429 55 L HA 0.176 3.252 4.340 -2.106 0.000 0.311 55 L C -0.645 175.964 176.870 -0.436 0.000 1.274 55 L CA 0.596 54.869 54.840 -0.946 0.000 1.037 55 L CB 0.689 42.318 42.059 -0.717 0.000 1.433 55 L HN -0.260 7.834 8.230 -0.226 0.000 0.614 56 Q N -1.455 118.285 119.800 -0.099 0.000 2.135 56 Q HA 0.090 4.469 4.340 0.066 0.000 0.231 56 Q C -1.393 174.682 176.000 0.125 0.000 0.817 56 Q CA -0.461 55.366 55.803 0.040 0.000 1.073 56 Q CB 0.841 29.578 28.738 -0.002 0.000 1.176 56 Q HN 0.009 8.230 8.270 -0.082 0.000 0.478 57 A N -0.784 122.176 122.820 0.234 0.000 2.552 57 A HA 0.566 4.955 4.320 0.115 0.000 0.288 57 A C -2.507 175.186 177.584 0.182 0.000 1.193 57 A CA -1.830 50.310 52.037 0.172 0.000 0.713 57 A CB 0.697 19.766 19.000 0.115 0.000 1.305 57 A HN -0.666 7.636 8.150 0.356 0.062 0.424 58 P HA 0.118 4.477 4.420 -0.101 0.000 0.245 58 P C 0.146 177.426 177.300 -0.035 0.000 1.212 58 P CA 0.805 63.888 63.100 -0.030 0.000 0.774 58 P CB 0.345 32.031 31.700 -0.022 0.000 0.999 59 L N -0.122 121.134 121.223 0.054 0.000 2.007 59 L HA -0.196 4.155 4.340 0.019 0.000 0.205 59 L C 1.530 178.438 176.870 0.062 0.000 1.073 59 L CA 2.687 57.562 54.840 0.058 0.000 0.744 59 L CB -0.282 41.833 42.059 0.092 0.000 0.898 59 L HN -0.436 7.775 8.230 0.110 0.086 0.435 60 Y N -2.752 117.548 120.300 -0.001 0.000 2.509 60 Y HA -0.321 4.230 4.550 0.001 0.000 0.293 60 Y C 0.814 176.714 175.900 0.000 0.000 1.133 60 Y CA 1.387 59.487 58.100 0.001 0.000 1.283 60 Y CB -1.313 37.148 38.460 0.002 0.000 1.001 60 Y HN -0.411 8.137 8.280 0.446 0.000 0.555 61 K N -0.107 119.802 120.400 -0.818 0.000 2.283 61 K HA -0.330 3.464 4.320 -0.877 0.000 0.202 61 K C 2.132 178.552 176.600 -0.299 0.000 1.048 61 K CA 2.893 58.767 56.287 -0.688 0.000 0.948 61 K CB -0.552 31.655 32.500 -0.488 0.000 0.742 61 K HN -0.121 7.653 8.250 -0.559 0.140 0.458 62 K N -1.344 118.945 120.400 -0.186 0.000 2.228 62 K HA -0.198 4.065 4.320 -0.096 0.000 0.202 62 K C 2.159 178.716 176.600 -0.072 0.000 1.051 62 K CA 2.741 58.969 56.287 -0.099 0.000 0.960 62 K CB 0.005 32.469 32.500 -0.060 0.000 0.743 62 K HN -0.520 7.470 8.250 -0.175 0.156 0.458 63 I N 0.688 121.221 120.570 -0.062 0.000 2.141 63 I HA -0.446 3.723 4.170 -0.002 0.000 0.236 63 I C 1.691 177.795 176.117 -0.021 0.000 1.071 63 I CA 3.523 64.817 61.300 -0.010 0.000 1.345 63 I CB 0.134 38.165 38.000 0.052 0.000 1.066 63 I HN -0.889 7.106 8.210 -0.085 0.165 0.406 64 I N -1.022 119.521 120.570 -0.044 0.000 2.264 64 I HA -0.646 3.527 4.170 0.006 0.000 0.248 64 I C 1.854 177.941 176.117 -0.049 0.000 1.111 64 I CA 4.589 65.869 61.300 -0.033 0.000 1.382 64 I CB -0.419 37.548 38.000 -0.054 0.000 1.060 64 I HN -0.206 7.958 8.210 -0.077 0.000 0.418 65 K N -1.617 118.735 120.400 -0.080 0.000 2.148 65 K HA -0.360 3.928 4.320 -0.054 0.000 0.204 65 K C 1.966 178.542 176.600 -0.039 0.000 1.050 65 K CA 3.385 59.635 56.287 -0.062 0.000 0.942 65 K CB -0.387 32.067 32.500 -0.077 0.000 0.724 65 K HN -0.284 7.888 8.250 -0.119 0.007 0.446 66 K N -1.703 118.676 120.400 -0.035 0.000 2.288 66 K HA -0.194 4.392 4.320 -0.022 -0.279 0.201 66 K C 1.223 177.818 176.600 -0.010 0.000 1.048 66 K CA 2.313 58.587 56.287 -0.021 0.000 0.956 66 K CB -0.165 32.325 32.500 -0.017 0.000 0.746 66 K HN -0.477 7.526 8.250 -0.043 0.221 0.461 67 L N -3.225 117.994 121.223 -0.008 0.000 2.307 67 L HA -0.063 4.280 4.340 0.005 0.000 0.211 67 L C 1.524 178.393 176.870 -0.002 0.000 1.099 67 L CA 1.287 56.128 54.840 0.001 0.000 0.816 67 L CB -0.322 41.743 42.059 0.009 0.000 0.952 67 L HN -0.715 7.328 8.230 -0.013 0.178 0.455 68 L N -1.509 119.709 121.223 -0.009 0.000 2.095 68 L HA -0.248 4.089 4.340 -0.005 0.000 0.204 68 L C 1.509 178.374 176.870 -0.009 0.000 1.080 68 L CA 2.557 57.392 54.840 -0.009 0.000 0.759 68 L CB 0.220 42.270 42.059 -0.015 0.000 0.914 68 L HN -0.304 7.783 8.230 -0.015 0.135 0.439 69 E N -1.295 118.898 120.200 -0.011 0.000 2.233 69 E HA -0.285 4.058 4.350 -0.011 0.000 0.199 69 E C 0.465 177.061 176.600 -0.006 0.000 1.004 69 E CA 1.999 58.393 56.400 -0.010 0.000 0.819 69 E CB 0.006 29.698 29.700 -0.012 0.000 0.738 69 E HN -0.447 7.904 8.360 -0.015 0.000 0.478 70 S N 0.000 115.698 115.700 -0.003 0.000 0.000 70 S HA 0.000 4.469 4.470 -0.001 0.000 0.000 70 S CA 0.000 58.200 58.200 -0.000 0.000 0.000 70 S CB 0.000 63.201 63.200 0.002 0.000 0.000 70 S HN 0.000 8.267 8.310 -0.004 0.041 0.000