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 2ct0_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGRET YPDAVKICNI CHSLLIQGQS CETCGIRMHL PCVAKYFQSN DATA SEQUENCE AEPRCPHCND YWPHEIPKSG PSSG 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 G HA2 0.000 nan 3.960 nan 0.000 0.000 1 G HA3 0.000 3.960 3.960 -0.001 0.000 0.000 1 G C 0.000 174.899 174.900 -0.001 0.000 0.000 1 G CA 0.000 45.100 45.100 -0.001 0.000 0.000 2 S N 1.747 117.446 115.700 -0.001 0.000 3.549 2 S HA -0.140 4.329 4.470 -0.002 0.000 0.366 2 S C -0.481 174.118 174.600 -0.002 0.000 1.012 2 S CA -0.039 58.160 58.200 -0.002 0.000 1.141 2 S CB 0.121 63.320 63.200 -0.002 0.000 0.910 2 S HN -0.058 8.251 8.310 -0.001 0.000 0.471 3 S N 0.365 116.064 115.700 -0.001 0.000 2.641 3 S HA 0.097 4.566 4.470 -0.001 0.000 0.261 3 S C -0.050 174.549 174.600 -0.001 0.000 1.257 3 S CA 0.076 58.275 58.200 -0.001 0.000 0.983 3 S CB 1.297 64.497 63.200 -0.000 0.000 0.990 3 S HN -0.352 7.949 8.310 -0.001 0.008 0.572 4 G N -0.741 108.058 108.800 -0.001 0.000 2.632 4 G HA2 0.467 4.426 3.960 -0.002 0.000 0.292 4 G HA3 0.467 4.425 3.960 -0.003 0.000 0.292 4 G C -2.085 172.815 174.900 -0.001 0.000 1.465 4 G CA -0.424 44.675 45.100 -0.002 0.000 0.824 4 G HN 0.577 8.867 8.290 -0.001 0.000 0.509 5 S N -1.148 114.552 115.700 -0.001 0.000 2.685 5 S HA 0.810 5.282 4.470 0.002 0.000 0.282 5 S C -1.527 173.073 174.600 0.000 0.000 1.159 5 S CA -0.779 57.422 58.200 0.001 0.000 0.833 5 S CB 1.283 64.484 63.200 0.003 0.000 1.151 5 S HN 0.501 8.810 8.310 -0.001 0.000 0.485 6 S N 0.037 115.739 115.700 0.004 0.000 2.626 6 S HA 0.455 4.926 4.470 0.002 0.000 0.275 6 S C -1.595 173.012 174.600 0.012 0.000 1.175 6 S CA -0.621 57.581 58.200 0.004 0.000 0.982 6 S CB 2.150 65.347 63.200 -0.004 0.000 1.093 6 S HN 0.282 8.596 8.310 0.006 0.000 0.472 7 G N 3.882 112.690 108.800 0.013 0.000 4.975 7 G HA2 0.206 4.182 3.960 0.026 0.000 0.312 7 G HA3 0.206 4.176 3.960 0.016 0.000 0.312 7 G C -1.566 173.350 174.900 0.025 0.000 1.425 7 G CA 0.358 45.471 45.100 0.020 0.000 1.076 7 G HN 0.209 8.504 8.290 0.009 0.000 0.586 8 R N -0.048 120.472 120.500 0.033 0.000 2.515 8 R HA 0.145 4.508 4.340 0.039 0.000 0.291 8 R C -0.669 175.679 176.300 0.079 0.000 1.046 8 R CA -1.116 55.008 56.100 0.040 0.000 0.914 8 R CB 1.222 31.534 30.300 0.020 0.000 1.191 8 R HN -0.525 7.765 8.270 0.033 0.000 0.435 9 E N 5.154 125.421 120.200 0.113 0.000 1.893 9 E HA 0.090 4.664 4.350 0.373 0.000 0.269 9 E C -0.858 175.889 176.600 0.245 0.000 1.129 9 E CA -0.777 55.763 56.400 0.233 0.000 0.904 9 E CB -1.110 28.677 29.700 0.146 0.000 1.077 9 E HN 0.352 8.759 8.360 0.080 0.000 0.407 10 T N 1.809 116.476 114.554 0.189 0.000 2.912 10 T HA 0.234 4.662 4.350 0.131 0.000 0.326 10 T C -1.315 173.339 174.700 -0.075 0.000 1.080 10 T CA -0.517 61.624 62.100 0.069 0.000 1.000 10 T CB 0.507 69.352 68.868 -0.037 0.000 1.008 10 T HN -0.114 8.182 8.240 0.093 0.000 0.473 11 Y N 5.833 126.131 120.300 -0.003 0.000 2.512 11 Y HA 0.287 4.837 4.550 -0.001 0.000 0.348 11 Y C -1.485 174.415 175.900 -0.001 0.000 0.990 11 Y CA -2.996 55.103 58.100 -0.002 0.000 1.033 11 Y CB 2.061 40.520 38.460 -0.002 0.000 1.259 11 Y HN -0.229 8.253 8.280 0.337 0.000 0.461 12 P HA -0.060 4.394 4.420 0.056 0.000 0.215 12 P C -1.062 176.288 177.300 0.083 0.000 1.157 12 P CA 1.510 64.656 63.100 0.077 0.000 0.859 12 P CB 0.915 32.645 31.700 0.049 0.000 0.786 13 D N -3.538 116.922 120.400 0.100 0.000 2.740 13 D HA 0.086 4.761 4.640 0.058 0.000 0.301 13 D C -1.803 174.533 176.300 0.060 0.000 1.408 13 D CA -0.136 53.906 54.000 0.070 0.000 0.808 13 D CB 0.690 41.524 40.800 0.056 0.000 1.128 13 D HN -0.343 8.104 8.370 0.129 0.000 0.465 14 A N -0.206 122.661 122.820 0.077 0.000 3.129 14 A HA 0.186 4.473 4.320 -0.055 0.000 0.282 14 A C -0.814 176.693 177.584 -0.128 0.000 0.948 14 A CA -0.306 51.704 52.037 -0.045 0.000 1.027 14 A CB 0.343 19.282 19.000 -0.102 0.000 1.123 14 A HN -0.252 7.985 8.150 0.144 0.000 0.485 15 V N -4.691 115.192 119.914 -0.051 0.000 3.177 15 V HA 0.111 4.171 4.120 -0.100 0.000 0.219 15 V C -0.622 175.439 176.094 -0.055 0.000 1.344 15 V CA 0.201 62.468 62.300 -0.054 0.000 1.324 15 V CB 1.144 32.968 31.823 0.003 0.000 1.165 15 V HN -0.336 7.842 8.190 -0.019 0.000 0.510 16 K N 0.825 121.202 120.400 -0.039 0.000 2.626 16 K HA 0.256 4.539 4.320 -0.062 0.000 0.223 16 K C -2.138 174.434 176.600 -0.047 0.000 0.992 16 K CA -1.312 54.944 56.287 -0.051 0.000 1.024 16 K CB 0.575 33.044 32.500 -0.053 0.000 1.225 16 K HN -0.343 7.894 8.250 -0.021 0.000 0.498 17 I N 2.111 122.657 120.570 -0.041 0.000 2.460 17 I HA 0.125 4.295 4.170 0.000 0.000 0.298 17 I C -0.598 175.509 176.117 -0.016 0.000 0.989 17 I CA -2.920 58.374 61.300 -0.010 0.000 1.173 17 I CB 1.787 39.796 38.000 0.015 0.000 1.338 17 I HN 0.012 8.193 8.210 -0.049 0.000 0.456 18 C N 5.915 125.211 119.300 -0.008 0.000 2.705 18 C HA 0.036 4.648 4.460 -0.106 -0.216 0.365 18 C C 1.394 176.418 174.990 0.056 0.000 1.353 18 C CA 0.315 59.312 59.018 -0.035 0.000 2.339 18 C CB 1.358 29.102 27.740 0.007 0.000 2.576 18 C HN -0.023 8.179 8.230 0.027 0.044 0.716 19 N N 2.462 121.154 118.700 -0.013 0.000 2.227 19 N HA 0.110 4.993 4.740 0.238 0.000 0.196 19 N C -0.531 174.859 175.510 -0.199 0.000 1.142 19 N CA 1.429 54.495 53.050 0.026 0.000 0.887 19 N CB 0.864 39.345 38.487 -0.009 0.000 1.022 19 N HN 0.352 8.688 8.380 -0.072 0.000 0.500 20 I N -0.102 120.277 120.570 -0.317 0.000 2.729 20 I HA 0.047 3.945 4.170 -0.454 0.000 0.256 20 I C 1.037 176.834 176.117 -0.534 0.000 1.115 20 I CA 1.072 62.123 61.300 -0.416 0.000 1.446 20 I CB 0.050 37.866 38.000 -0.306 0.000 1.176 20 I HN -0.512 7.573 8.210 -0.208 0.000 0.446 21 C N -4.650 114.420 119.300 -0.383 0.000 3.065 21 C HA 0.219 4.475 4.460 -0.339 0.000 0.285 21 C C -0.082 174.764 174.990 -0.240 0.000 1.257 21 C CA -1.086 57.752 59.018 -0.302 0.000 1.691 21 C CB 1.825 29.497 27.740 -0.114 0.000 2.089 21 C HN -0.420 7.681 8.230 -0.215 0.000 0.630 22 H N -0.957 118.124 119.070 0.017 0.000 2.819 22 H HA -0.293 4.432 4.556 0.002 -0.168 0.315 22 H C -1.592 173.758 175.328 0.036 0.000 1.242 22 H CA 0.143 56.199 56.048 0.013 0.000 1.157 22 H CB -2.411 27.351 29.762 -0.001 0.000 1.451 22 H HN 0.094 8.218 8.280 -0.260 0.000 0.430 23 S N -1.566 114.229 115.700 0.158 0.000 2.500 23 S HA 0.143 4.682 4.470 0.116 0.000 0.301 23 S C -0.739 173.959 174.600 0.164 0.000 1.092 23 S CA -1.211 57.084 58.200 0.157 0.000 1.030 23 S CB 2.207 65.494 63.200 0.146 0.000 1.031 23 S HN -0.458 7.950 8.310 0.163 0.000 0.483 24 L N 5.946 127.232 121.223 0.105 0.000 2.640 24 L HA -0.002 4.560 4.340 0.034 -0.201 0.280 24 L C -0.223 176.702 176.870 0.091 0.000 1.229 24 L CA 1.104 55.985 54.840 0.068 0.000 0.919 24 L CB -0.648 41.445 42.059 0.057 0.000 1.168 24 L HN 0.544 8.827 8.230 0.090 0.000 0.496 25 L N 0.230 121.448 121.223 -0.008 0.000 2.257 25 L HA 0.495 4.902 4.340 0.112 0.000 0.257 25 L C -1.586 175.261 176.870 -0.039 0.000 1.033 25 L CA -0.890 53.918 54.840 -0.054 0.000 0.835 25 L CB 1.957 43.742 42.059 -0.457 0.000 1.398 25 L HN 0.414 8.620 8.230 -0.041 0.000 0.429 26 I N -2.672 117.885 120.570 -0.022 0.000 3.746 26 I HA 0.032 4.190 4.170 -0.020 0.000 0.262 26 I C -0.696 175.407 176.117 -0.024 0.000 1.153 26 I CA 0.726 62.018 61.300 -0.013 0.000 1.395 26 I CB 1.736 39.744 38.000 0.013 0.000 1.589 26 I HN 0.186 8.393 8.210 -0.004 0.000 0.441 27 Q N 0.253 120.050 119.800 -0.006 0.000 2.322 27 Q HA 0.248 4.576 4.340 -0.020 0.000 0.265 27 Q C -0.422 175.578 176.000 -0.001 0.000 0.985 27 Q CA -0.590 55.211 55.803 -0.004 0.000 0.849 27 Q CB 1.624 30.371 28.738 0.016 0.000 1.274 27 Q HN -0.206 8.074 8.270 0.016 0.000 0.449 28 G N 0.818 109.608 108.800 -0.017 0.000 2.637 28 G HA2 0.232 4.220 3.960 0.045 0.000 0.112 28 G HA3 0.232 4.317 3.960 -0.019 -0.137 0.112 28 G C -1.934 172.963 174.900 -0.005 0.000 1.181 28 G CA 0.352 45.455 45.100 0.005 0.000 1.150 28 G HN 0.106 8.376 8.290 -0.033 0.000 0.561 29 Q N 1.031 120.853 119.800 0.038 0.000 2.356 29 Q HA 0.414 4.661 4.340 -0.155 0.000 0.270 29 Q C -1.453 174.585 176.000 0.064 0.000 1.058 29 Q CA -1.105 54.731 55.803 0.056 0.000 0.802 29 Q CB 3.692 32.664 28.738 0.390 0.000 1.303 29 Q HN 0.123 8.422 8.270 0.049 0.000 0.444 30 S N 0.957 116.585 115.700 -0.121 0.000 2.634 30 S HA 0.693 5.405 4.470 -0.001 -0.243 0.296 30 S C -1.159 173.248 174.600 -0.321 0.000 1.104 30 S CA -2.017 56.107 58.200 -0.126 0.000 0.920 30 S CB 1.944 65.058 63.200 -0.144 0.000 1.111 30 S HN 0.115 8.253 8.310 -0.287 0.000 0.493 31 C N 3.780 122.944 119.300 -0.228 0.000 2.351 31 C HA 0.262 4.377 4.460 -0.574 0.000 0.326 31 C C -0.149 174.731 174.990 -0.182 0.000 1.272 31 C CA -0.959 57.876 59.018 -0.304 0.000 1.650 31 C CB 1.639 29.333 27.740 -0.076 0.000 2.257 31 C HN 0.260 8.426 8.230 -0.106 0.000 0.505 32 E N 7.010 127.098 120.200 -0.187 0.000 2.442 32 E HA -0.081 4.209 4.350 -0.101 0.000 0.195 32 E C 0.068 176.635 176.600 -0.056 0.000 1.030 32 E CA 1.980 58.315 56.400 -0.109 0.000 0.869 32 E CB -0.487 29.151 29.700 -0.103 0.000 0.857 32 E HN 0.645 8.851 8.360 -0.257 0.000 0.505 33 T N 1.987 116.520 114.554 -0.036 0.000 2.732 33 T HA -0.222 4.139 4.350 0.019 0.000 0.261 33 T C 0.638 175.360 174.700 0.037 0.000 1.040 33 T CA 2.633 64.746 62.100 0.021 0.000 1.145 33 T CB 0.301 69.210 68.868 0.067 0.000 0.866 33 T HN 0.055 8.209 8.240 -0.067 0.046 0.427 34 C N -2.735 116.589 119.300 0.040 0.000 2.378 34 C HA 0.432 4.929 4.460 0.062 0.000 0.389 34 C C -0.377 174.579 174.990 -0.057 0.000 1.394 34 C CA -0.630 58.414 59.018 0.043 0.000 2.275 34 C CB 2.269 30.117 27.740 0.180 0.000 2.567 34 C HN -0.378 7.871 8.230 0.031 0.000 0.556 35 G N 1.777 110.515 108.800 -0.103 0.000 2.978 35 G HA2 -0.221 3.863 3.960 -0.107 0.000 0.193 35 G HA3 -0.221 3.672 3.960 -0.111 0.000 0.193 35 G C -1.410 173.379 174.900 -0.186 0.000 1.038 35 G CA -0.245 44.778 45.100 -0.127 0.000 1.103 35 G HN -0.022 8.222 8.290 -0.076 0.000 0.574 36 I N -5.806 114.677 120.570 -0.144 0.000 2.619 36 I HA 0.374 4.450 4.170 -0.156 0.000 0.292 36 I C -2.361 173.749 176.117 -0.013 0.000 1.100 36 I CA -2.020 59.206 61.300 -0.124 0.000 1.043 36 I CB 2.864 40.764 38.000 -0.167 0.000 1.239 36 I HN -0.954 7.202 8.210 -0.091 0.000 0.420 37 R N 4.298 124.776 120.500 -0.036 0.000 2.536 37 R HA 0.832 5.399 4.340 0.013 -0.219 0.279 37 R C -0.459 175.819 176.300 -0.037 0.000 1.001 37 R CA -1.097 54.985 56.100 -0.029 0.000 1.027 37 R CB 2.738 32.986 30.300 -0.086 0.000 1.096 37 R HN 0.469 8.700 8.270 -0.066 0.000 0.502 38 M N -1.374 118.210 119.600 -0.027 0.000 2.470 38 M HA 0.331 4.729 4.480 -0.137 0.000 0.285 38 M C -1.150 175.095 176.300 -0.091 0.000 1.213 38 M CA -0.550 54.706 55.300 -0.073 0.000 0.901 38 M CB 5.183 37.766 32.600 -0.028 0.000 1.718 38 M HN 0.647 8.945 8.290 0.013 0.000 0.469 39 H N 1.074 120.131 119.070 -0.021 0.000 2.730 39 H HA 0.000 4.559 4.556 0.005 0.000 0.376 39 H C 1.531 176.860 175.328 0.002 0.000 1.299 39 H CA 1.220 57.261 56.048 -0.011 0.000 1.447 39 H CB 0.913 30.656 29.762 -0.032 0.000 1.493 39 H HN -0.141 8.120 8.280 -0.032 0.000 0.619 40 L N -0.183 121.141 121.223 0.169 0.000 1.988 40 L HA -0.067 4.343 4.340 0.116 0.000 0.207 40 L C 0.117 177.029 176.870 0.068 0.000 1.071 40 L CA 4.805 59.710 54.840 0.108 0.000 0.744 40 L CB -3.080 39.035 42.059 0.094 0.000 0.893 40 L HN 0.713 9.070 8.230 0.212 0.000 0.433 41 P HA -0.027 4.397 4.420 0.007 0.000 0.234 41 P C 1.121 178.410 177.300 -0.018 0.000 1.167 41 P CA 1.977 65.081 63.100 0.005 0.000 0.763 41 P CB -0.783 30.906 31.700 -0.018 0.000 0.835 42 C N -2.031 117.266 119.300 -0.005 0.000 2.524 42 C HA 0.060 4.472 4.460 -0.079 0.000 0.284 42 C C 2.007 176.908 174.990 -0.150 0.000 1.346 42 C CA 2.989 61.970 59.018 -0.063 0.000 1.739 42 C CB -0.602 27.128 27.740 -0.016 0.000 2.119 42 C HN -0.249 7.813 8.230 0.049 0.197 0.501 43 V N 1.160 120.996 119.914 -0.130 0.000 2.295 43 V HA -0.451 3.374 4.120 -0.491 0.000 0.246 43 V C 1.712 177.659 176.094 -0.245 0.000 1.049 43 V CA 3.683 65.829 62.300 -0.258 0.000 1.024 43 V CB -0.521 31.270 31.823 -0.054 0.000 0.648 43 V HN -0.124 8.044 8.190 -0.037 0.000 0.447 44 A N -1.919 120.866 122.820 -0.059 0.000 1.855 44 A HA -0.276 4.086 4.320 0.071 0.000 0.215 44 A C 2.028 179.584 177.584 -0.048 0.000 1.191 44 A CA 3.133 55.170 52.037 0.000 0.000 0.613 44 A CB -0.604 18.414 19.000 0.031 0.000 0.829 44 A HN -0.432 7.705 8.150 -0.022 0.000 0.442 45 K N -1.380 118.984 120.400 -0.061 0.000 2.286 45 K HA -0.289 4.008 4.320 -0.038 0.000 0.203 45 K C 1.259 177.817 176.600 -0.069 0.000 1.045 45 K CA 2.194 58.449 56.287 -0.053 0.000 0.935 45 K CB -0.182 32.290 32.500 -0.046 0.000 0.737 45 K HN -0.328 7.889 8.250 -0.056 0.000 0.460 46 Y N -4.686 115.398 120.300 -0.360 0.000 2.509 46 Y HA -0.086 4.275 4.550 -0.315 0.000 0.270 46 Y C -0.423 175.195 175.900 -0.469 0.000 1.103 46 Y CA 1.143 58.938 58.100 -0.509 0.000 1.278 46 Y CB 1.333 39.301 38.460 -0.820 0.000 1.087 46 Y HN -0.859 7.139 8.280 -0.195 0.165 0.542 47 F N -3.386 116.504 119.950 -0.100 0.000 2.855 47 F HA 0.212 4.622 4.527 -0.195 0.000 0.317 47 F C -1.405 174.335 175.800 -0.100 0.000 1.169 47 F CA -2.174 55.738 58.000 -0.147 0.000 1.299 47 F CB 0.126 39.021 39.000 -0.176 0.000 0.962 47 F HN -0.508 7.521 8.300 -0.209 0.146 0.506 48 Q N -0.885 118.938 119.800 0.037 0.000 2.241 48 Q HA 0.068 4.432 4.340 0.040 0.000 0.254 48 Q C 0.219 176.219 176.000 0.001 0.000 0.917 48 Q CA 0.077 55.891 55.803 0.018 0.000 0.919 48 Q CB 0.249 28.984 28.738 -0.005 0.000 1.237 48 Q HN -0.795 7.385 8.270 -0.030 0.071 0.434 49 S N 2.772 118.477 115.700 0.007 0.000 3.749 49 S HA -0.201 4.270 4.470 0.002 0.000 0.348 49 S C -1.010 173.589 174.600 -0.003 0.000 1.045 49 S CA 0.595 58.794 58.200 -0.001 0.000 1.051 49 S CB -0.658 62.535 63.200 -0.011 0.000 0.898 49 S HN 0.507 8.826 8.310 0.015 0.000 0.472 50 N N -0.721 117.984 118.700 0.009 0.000 2.571 50 N HA 0.154 4.893 4.740 -0.001 0.000 0.273 50 N C -0.708 174.807 175.510 0.008 0.000 1.340 50 N CA -0.552 52.502 53.050 0.006 0.000 0.789 50 N CB 1.104 39.601 38.487 0.016 0.000 1.514 50 N HN -0.450 7.941 8.380 0.018 0.000 0.499 51 A N -0.025 122.799 122.820 0.007 0.000 1.884 51 A HA 0.151 4.479 4.320 0.013 0.000 0.212 51 A C -0.043 177.552 177.584 0.018 0.000 1.265 51 A CA 0.685 52.729 52.037 0.013 0.000 0.626 51 A CB 0.679 19.688 19.000 0.015 0.000 0.943 51 A HN 0.176 8.329 8.150 0.006 0.000 0.466 52 E N -0.376 119.837 120.200 0.023 0.000 2.145 52 E HA 0.354 4.743 4.350 0.065 0.000 0.262 52 E C -2.544 174.038 176.600 -0.029 0.000 0.883 52 E CA -3.289 53.141 56.400 0.050 0.000 0.748 52 E CB 0.945 30.710 29.700 0.109 0.000 1.140 52 E HN -0.087 8.286 8.360 0.020 0.000 0.417 53 P HA 0.105 4.247 4.420 -0.463 0.000 0.271 53 P C -1.447 175.606 177.300 -0.412 0.000 1.216 53 P CA -0.384 62.330 63.100 -0.644 0.000 0.776 53 P CB 0.863 31.740 31.700 -1.373 0.000 0.881 54 R N 0.951 121.344 120.500 -0.177 0.000 2.532 54 R HA 0.262 4.675 4.340 0.122 0.000 0.297 54 R C -1.273 175.268 176.300 0.403 0.000 0.984 54 R CA -1.649 54.539 56.100 0.147 0.000 0.884 54 R CB 2.710 33.125 30.300 0.191 0.000 1.182 54 R HN 0.042 8.314 8.270 0.004 0.000 0.442 55 C N 5.981 125.544 119.300 0.440 0.000 2.437 55 C HA -0.049 4.772 4.460 0.602 0.000 0.399 55 C C 0.090 175.315 174.990 0.392 0.000 1.478 55 C CA -1.112 58.230 59.018 0.539 0.000 1.538 55 C CB 0.178 28.254 27.740 0.559 0.000 2.506 55 C HN 0.513 8.974 8.230 0.386 0.000 0.603 56 P HA -0.088 4.490 4.420 0.263 0.000 0.239 56 P C -1.238 176.149 177.300 0.145 0.000 1.184 56 P CA 1.468 64.650 63.100 0.137 0.000 0.760 56 P CB -0.459 31.041 31.700 -0.334 0.000 0.884 57 H N -0.862 118.280 119.070 0.119 0.000 2.334 57 H HA 0.045 4.639 4.556 0.064 0.000 0.307 57 H C 1.122 176.513 175.328 0.104 0.000 1.092 57 H CA 1.694 57.799 56.048 0.095 0.000 1.567 57 H CB 1.619 31.440 29.762 0.099 0.000 1.505 57 H HN -0.318 8.063 8.280 0.344 0.105 0.637 58 C N -2.918 116.547 119.300 0.275 0.000 2.467 58 C HA 0.073 4.594 4.460 0.102 0.000 0.279 58 C C 0.506 175.583 174.990 0.146 0.000 1.347 58 C CA 0.015 59.140 59.018 0.178 0.000 1.748 58 C CB 1.048 28.914 27.740 0.210 0.000 1.977 58 C HN 0.028 8.494 8.230 0.393 0.000 0.501 59 N N 1.789 120.607 118.700 0.197 0.000 2.771 59 N HA -0.366 4.662 4.740 0.228 -0.151 0.249 59 N C -1.604 174.008 175.510 0.171 0.000 1.069 59 N CA 1.207 54.368 53.050 0.185 0.000 0.688 59 N CB -1.394 37.172 38.487 0.133 0.000 0.928 59 N HN -0.050 8.403 8.380 0.252 0.078 0.551 60 D N -2.095 118.428 120.400 0.205 0.000 3.234 60 D HA 0.142 4.875 4.640 0.156 0.000 0.281 60 D C -1.148 175.325 176.300 0.288 0.000 1.405 60 D CA 0.969 55.087 54.000 0.197 0.000 1.115 60 D CB 2.745 43.648 40.800 0.172 0.000 1.198 60 D HN 0.100 8.614 8.370 0.240 0.000 0.388 61 Y N -2.204 118.177 120.300 0.135 0.000 2.598 61 Y HA 0.047 4.809 4.550 0.107 -0.148 0.333 61 Y C -2.363 173.655 175.900 0.197 0.000 1.196 61 Y CA -0.897 57.277 58.100 0.122 0.000 1.145 61 Y CB 1.475 39.971 38.460 0.060 0.000 1.349 61 Y HN -0.311 8.144 8.280 0.291 0.000 0.469 62 W N 7.744 128.506 121.300 -0.895 0.000 2.416 62 W HA 0.400 4.881 4.660 -0.298 0.000 0.318 62 W C -1.771 174.329 176.519 -0.699 0.000 1.150 62 W CA -2.581 54.375 57.345 -0.649 0.000 1.392 62 W CB 2.011 31.075 29.460 -0.660 0.000 1.311 62 W HN -0.130 7.511 8.180 -0.898 0.000 0.436 63 P HA -0.094 4.279 4.420 -0.078 0.000 0.219 63 P C -0.727 176.409 177.300 -0.274 0.000 1.150 63 P CA 1.031 63.959 63.100 -0.287 0.000 0.814 63 P CB 0.392 31.957 31.700 -0.224 0.000 0.787 64 H N -1.115 117.566 119.070 -0.648 0.000 2.490 64 H HA 0.067 4.500 4.556 -0.205 0.000 0.354 64 H C -0.758 174.548 175.328 -0.035 0.000 1.365 64 H CA -1.321 54.521 56.048 -0.344 0.000 1.413 64 H CB 1.419 30.959 29.762 -0.371 0.000 1.631 64 H HN -0.273 7.373 8.280 -1.020 0.021 0.607 65 E N -0.672 119.362 120.200 -0.276 0.000 2.312 65 E HA 0.053 4.411 4.350 0.014 0.000 0.259 65 E C -1.858 174.887 176.600 0.241 0.000 1.122 65 E CA -0.886 55.494 56.400 -0.034 0.000 0.922 65 E CB 1.952 31.551 29.700 -0.168 0.000 1.109 65 E HN 0.117 7.799 8.360 -1.129 0.000 0.442 66 I N 0.251 120.919 120.570 0.164 0.000 2.315 66 I HA 0.218 4.549 4.170 0.268 0.000 0.291 66 I C -1.260 174.943 176.117 0.143 0.000 1.006 66 I CA -3.785 57.624 61.300 0.182 0.000 1.265 66 I CB -1.201 36.869 38.000 0.116 0.000 1.387 66 I HN 0.398 8.661 8.210 0.089 0.000 0.475 67 P HA 0.229 4.715 4.420 0.111 0.000 0.274 67 P C -1.946 175.403 177.300 0.082 0.000 1.260 67 P CA -0.754 62.419 63.100 0.121 0.000 0.793 67 P CB 0.849 32.629 31.700 0.134 0.000 1.048 68 K N -0.775 119.662 120.400 0.062 0.000 2.118 68 K HA 0.214 4.559 4.320 0.042 0.000 0.254 68 K C -0.055 176.565 176.600 0.034 0.000 0.961 68 K CA -0.689 55.624 56.287 0.043 0.000 0.876 68 K CB 1.332 33.853 32.500 0.035 0.000 1.077 68 K HN 0.000 8.289 8.250 0.065 0.000 0.440 69 S N 1.861 117.574 115.700 0.023 0.000 2.693 69 S HA 0.246 4.724 4.470 0.013 0.000 0.276 69 S C -0.269 174.336 174.600 0.009 0.000 1.192 69 S CA -0.746 57.461 58.200 0.013 0.000 0.994 69 S CB 0.891 64.094 63.200 0.005 0.000 1.012 69 S HN 0.201 8.525 8.310 0.022 0.000 0.550 70 G N 0.288 109.089 108.800 0.003 0.000 2.705 70 G HA2 0.437 4.400 3.960 0.005 0.000 0.299 70 G HA3 0.437 4.397 3.960 -0.001 0.000 0.299 70 G C -1.943 172.955 174.900 -0.002 0.000 1.315 70 G CA -1.865 43.235 45.100 0.001 0.000 1.045 70 G HN 0.215 8.504 8.290 -0.001 0.000 0.517 71 P HA 0.089 4.507 4.420 -0.003 0.000 0.239 71 P C -0.815 176.480 177.300 -0.007 0.000 1.184 71 P CA 0.234 63.332 63.100 -0.004 0.000 0.760 71 P CB 0.255 31.954 31.700 -0.003 0.000 0.884 72 S N 0.027 115.721 115.700 -0.010 0.000 2.610 72 S HA -0.028 4.435 4.470 -0.013 0.000 0.273 72 S C 0.455 175.046 174.600 -0.015 0.000 1.274 72 S CA 0.378 58.569 58.200 -0.014 0.000 1.023 72 S CB 0.924 64.113 63.200 -0.018 0.000 0.962 72 S HN -0.521 7.665 8.310 -0.009 0.119 0.523 73 S N 2.968 118.659 115.700 -0.016 0.000 3.867 73 S HA -0.153 4.307 4.470 -0.017 0.000 0.334 73 S C -0.860 173.732 174.600 -0.013 0.000 1.069 73 S CA 0.777 58.967 58.200 -0.017 0.000 0.977 73 S CB -0.602 62.586 63.200 -0.021 0.000 0.889 73 S HN 0.514 8.814 8.310 -0.016 0.000 0.484 74 G N 0.000 108.793 108.800 -0.011 0.000 0.000 74 G HA2 0.000 nan 3.960 nan 0.000 0.000 74 G HA3 0.000 3.955 3.960 -0.009 0.000 0.000 74 G CA 0.000 45.095 45.100 -0.009 0.000 0.000 74 G HN 0.000 8.283 8.290 -0.011 0.000 0.000