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 1wgn_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGAYS ELQMLSPSER QCVETVVNMG YSYECVLRAM KKKGENIEQI DATA SEQUENCE LDYLFAHSGP SSG 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 0.244 1 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 1 G C 0.000 174.900 174.900 0.001 0.000 0.946 1 G CA 0.000 45.101 45.100 0.001 0.000 0.502 2 S N -0.472 115.228 115.700 -0.000 0.000 2.580 2 S HA 0.306 4.776 4.470 0.000 0.000 0.281 2 S C -1.098 173.501 174.600 -0.001 0.000 1.129 2 S CA 0.700 58.900 58.200 -0.001 0.000 0.862 2 S CB 1.624 64.822 63.200 -0.004 0.000 1.090 2 S HN -0.574 7.736 8.310 -0.000 0.000 0.451 3 S N 2.185 117.885 115.700 -0.001 0.000 5.037 3 S HA -0.072 4.396 4.470 -0.002 0.000 0.158 3 S C 0.459 175.058 174.600 -0.001 0.000 1.095 3 S CA 0.809 59.008 58.200 -0.001 0.000 1.338 3 S CB 0.390 63.590 63.200 -0.000 0.000 1.762 3 S HN 0.114 8.423 8.310 -0.001 0.000 0.498 4 G N 3.151 111.951 108.800 0.001 0.000 2.192 4 G HA2 0.158 4.118 3.960 0.001 0.000 0.258 4 G HA3 0.158 4.120 3.960 0.003 0.000 0.258 4 G C -0.064 174.835 174.900 -0.001 0.000 1.185 4 G CA 0.178 45.279 45.100 0.001 0.000 0.976 4 G HN -0.223 8.068 8.290 0.002 0.000 0.446 5 S N 3.775 119.473 115.700 -0.003 0.000 2.338 5 S HA -0.168 4.297 4.470 -0.008 0.000 0.218 5 S C 0.735 175.331 174.600 -0.006 0.000 1.032 5 S CA 0.849 59.045 58.200 -0.006 0.000 0.999 5 S CB 0.431 63.628 63.200 -0.006 0.000 0.905 5 S HN -0.185 8.124 8.310 -0.002 0.000 0.439 6 S N 2.465 118.164 115.700 -0.002 0.000 2.510 6 S HA -0.016 4.452 4.470 -0.004 0.000 0.279 6 S C -0.725 173.878 174.600 0.006 0.000 1.284 6 S CA 0.732 58.932 58.200 0.001 0.000 1.059 6 S CB 0.061 63.264 63.200 0.005 0.000 0.901 6 S HN -0.348 7.962 8.310 -0.000 0.000 0.491 7 G N 4.145 112.949 108.800 0.007 0.000 2.551 7 G HA2 -0.059 3.924 3.960 0.038 0.000 0.604 7 G HA3 -0.059 3.915 3.960 0.023 0.000 0.604 7 G C -1.632 173.273 174.900 0.008 0.000 1.116 7 G CA -0.372 44.740 45.100 0.021 0.000 1.285 7 G HN 0.223 8.513 8.290 -0.001 0.000 0.586 8 A N 4.824 127.638 122.820 -0.009 0.000 1.963 8 A HA 0.163 4.458 4.320 -0.042 0.000 0.211 8 A C 1.435 179.015 177.584 -0.006 0.000 1.380 8 A CA 0.053 52.054 52.037 -0.060 0.000 0.690 8 A CB 0.526 19.426 19.000 -0.167 0.000 1.060 8 A HN -0.035 8.113 8.150 -0.003 0.000 0.498 9 Y N -0.009 120.294 120.300 0.006 0.000 2.384 9 Y HA -0.139 4.417 4.550 0.010 0.000 0.289 9 Y C 2.042 177.947 175.900 0.010 0.000 1.152 9 Y CA 0.578 58.683 58.100 0.008 0.000 1.258 9 Y CB -0.948 37.517 38.460 0.007 0.000 0.979 9 Y HN 0.148 8.437 8.280 0.015 0.000 0.549 10 S N -1.334 114.465 115.700 0.165 0.000 2.392 10 S HA -0.415 4.110 4.470 0.091 0.000 0.232 10 S C 2.212 176.860 174.600 0.080 0.000 1.041 10 S CA 3.256 61.514 58.200 0.096 0.000 1.026 10 S CB -0.874 62.364 63.200 0.062 0.000 0.845 10 S HN 0.077 8.440 8.310 0.142 0.032 0.465 11 E N 0.534 120.780 120.200 0.076 0.000 2.049 11 E HA -0.300 4.077 4.350 0.045 0.000 0.198 11 E C 1.847 178.493 176.600 0.076 0.000 1.007 11 E CA 2.636 59.072 56.400 0.060 0.000 0.809 11 E CB -0.243 29.484 29.700 0.044 0.000 0.749 11 E HN -0.459 7.833 8.360 0.074 0.113 0.450 12 L N -2.773 118.516 121.223 0.110 0.000 2.010 12 L HA -0.500 3.910 4.340 0.116 0.000 0.219 12 L C 2.394 179.317 176.870 0.088 0.000 1.077 12 L CA 2.766 57.676 54.840 0.117 0.000 0.773 12 L CB -0.491 41.657 42.059 0.149 0.000 0.892 12 L HN -0.567 7.676 8.230 0.143 0.073 0.436 13 Q N -2.488 117.352 119.800 0.066 0.000 2.014 13 Q HA -0.298 4.057 4.340 0.024 0.000 0.207 13 Q C 1.286 177.311 176.000 0.042 0.000 0.993 13 Q CA 2.684 58.511 55.803 0.039 0.000 0.850 13 Q CB 0.007 28.762 28.738 0.028 0.000 0.916 13 Q HN -0.631 7.684 8.270 0.075 0.000 0.417 14 M N -1.650 117.977 119.600 0.044 0.000 2.854 14 M HA 0.131 4.634 4.480 0.039 0.000 0.203 14 M C -0.744 175.580 176.300 0.041 0.000 1.069 14 M CA -1.012 54.312 55.300 0.039 0.000 0.803 14 M CB -0.635 31.982 32.600 0.028 0.000 1.380 14 M HN -0.681 7.579 8.290 0.047 0.059 0.494 15 L N 0.729 121.984 121.223 0.053 0.000 2.371 15 L HA -0.163 4.247 4.340 0.041 -0.046 0.234 15 L C -0.055 176.834 176.870 0.031 0.000 1.230 15 L CA 1.055 55.922 54.840 0.045 0.000 0.825 15 L CB 0.317 42.410 42.059 0.057 0.000 1.157 15 L HN -0.457 7.813 8.230 0.067 0.000 0.565 16 S N -1.340 114.372 115.700 0.020 0.000 2.713 16 S HA 0.263 4.741 4.470 0.014 0.000 0.277 16 S C -0.637 173.969 174.600 0.011 0.000 1.168 16 S CA -1.952 56.256 58.200 0.012 0.000 0.994 16 S CB 0.551 63.753 63.200 0.004 0.000 1.054 16 S HN -0.506 8.022 8.310 0.017 -0.208 0.555 17 P HA 0.177 4.602 4.420 0.009 0.000 0.225 17 P C 0.608 177.907 177.300 -0.003 0.000 1.156 17 P CA 2.000 65.103 63.100 0.005 0.000 0.787 17 P CB -0.162 31.541 31.700 0.004 0.000 0.802 18 S N -0.704 114.991 115.700 -0.007 0.000 2.439 18 S HA -0.087 4.374 4.470 -0.016 0.000 0.224 18 S C 2.039 176.625 174.600 -0.024 0.000 1.029 18 S CA 2.733 60.924 58.200 -0.016 0.000 0.946 18 S CB -0.604 62.586 63.200 -0.017 0.000 0.797 18 S HN 0.132 8.414 8.310 -0.005 0.026 0.504 19 E N 3.024 123.213 120.200 -0.019 0.000 2.086 19 E HA -0.223 4.103 4.350 -0.041 0.000 0.190 19 E C 1.836 178.418 176.600 -0.031 0.000 0.975 19 E CA 3.100 59.484 56.400 -0.027 0.000 0.813 19 E CB -0.377 29.315 29.700 -0.013 0.000 0.768 19 E HN 0.175 8.439 8.360 -0.010 0.090 0.457 20 R N 0.087 120.583 120.500 -0.006 0.000 2.080 20 R HA -0.358 3.993 4.340 0.019 0.000 0.236 20 R C 2.015 178.304 176.300 -0.019 0.000 1.137 20 R CA 3.063 59.167 56.100 0.007 0.000 0.943 20 R CB -0.618 29.701 30.300 0.032 0.000 0.846 20 R HN 0.406 8.561 8.270 0.003 0.117 0.431 21 Q N -1.100 118.690 119.800 -0.018 0.000 2.084 21 Q HA -0.275 4.057 4.340 -0.013 0.000 0.202 21 Q C 2.458 178.427 176.000 -0.050 0.000 0.978 21 Q CA 3.042 58.830 55.803 -0.024 0.000 0.844 21 Q CB -0.834 27.894 28.738 -0.017 0.000 0.898 21 Q HN -0.555 7.708 8.270 -0.012 0.000 0.426 22 C N 0.419 119.681 119.300 -0.063 0.000 2.388 22 C HA -0.391 4.022 4.460 -0.078 0.000 0.277 22 C C 2.097 177.009 174.990 -0.130 0.000 1.210 22 C CA 4.189 63.154 59.018 -0.087 0.000 1.743 22 C CB -0.945 26.744 27.740 -0.085 0.000 2.047 22 C HN -0.540 7.592 8.230 -0.052 0.067 0.458 23 V N -0.274 119.538 119.914 -0.169 0.000 2.214 23 V HA -0.600 3.342 4.120 -0.296 0.000 0.245 23 V C 2.268 178.194 176.094 -0.280 0.000 1.047 23 V CA 5.173 67.289 62.300 -0.307 0.000 0.998 23 V CB -0.890 30.657 31.823 -0.461 0.000 0.633 23 V HN 0.477 8.583 8.190 -0.139 0.000 0.446 24 E N -0.986 119.097 120.200 -0.195 0.000 2.095 24 E HA -0.446 3.879 4.350 -0.042 0.000 0.212 24 E C 2.727 179.305 176.600 -0.038 0.000 1.044 24 E CA 3.347 59.709 56.400 -0.063 0.000 0.857 24 E CB -0.522 29.187 29.700 0.015 0.000 0.764 24 E HN 0.278 8.544 8.360 -0.157 0.000 0.462 25 T N 1.519 116.047 114.554 -0.044 0.000 2.536 25 T HA -0.406 3.942 4.350 -0.003 0.000 0.263 25 T C 2.068 176.758 174.700 -0.016 0.000 1.115 25 T CA 4.646 66.730 62.100 -0.027 0.000 1.180 25 T CB -0.186 68.657 68.868 -0.043 0.000 0.864 25 T HN 0.419 8.495 8.240 -0.054 0.132 0.419 26 V N 1.399 121.273 119.914 -0.068 0.000 2.287 26 V HA -0.450 3.640 4.120 -0.050 0.000 0.248 26 V C 2.153 178.302 176.094 0.091 0.000 1.053 26 V CA 3.808 66.063 62.300 -0.074 0.000 1.027 26 V CB -0.787 30.877 31.823 -0.265 0.000 0.646 26 V HN -0.288 7.838 8.190 -0.108 0.000 0.447 27 V N -1.368 118.555 119.914 0.015 0.000 2.439 27 V HA -0.426 3.945 4.120 0.150 -0.161 0.253 27 V C 3.242 179.414 176.094 0.130 0.000 1.074 27 V CA 3.095 65.443 62.300 0.080 0.000 1.076 27 V CB -1.556 30.257 31.823 -0.017 0.000 0.664 27 V HN 0.757 8.769 8.190 -0.095 0.122 0.461 28 N N -0.910 117.849 118.700 0.098 0.000 2.250 28 N HA -0.184 4.611 4.740 0.091 0.000 0.181 28 N C 1.228 176.807 175.510 0.115 0.000 1.017 28 N CA 2.411 55.517 53.050 0.092 0.000 0.866 28 N CB 0.419 38.944 38.487 0.063 0.000 0.985 28 N HN 0.218 8.397 8.380 0.062 0.238 0.429 29 M N -2.758 116.938 119.600 0.161 0.000 2.346 29 M HA -0.185 4.378 4.480 0.140 0.000 0.263 29 M C 0.637 177.061 176.300 0.205 0.000 1.064 29 M CA 1.213 56.640 55.300 0.213 0.000 1.083 29 M CB 0.277 33.057 32.600 0.301 0.000 1.399 29 M HN -0.925 7.345 8.290 0.148 0.109 0.435 30 G N -2.038 106.882 108.800 0.199 0.000 2.629 30 G HA2 -0.272 3.710 3.960 0.036 0.000 0.154 30 G HA3 -0.272 3.653 3.960 -0.059 0.000 0.154 30 G C -2.017 172.792 174.900 -0.152 0.000 1.077 30 G CA -0.448 44.662 45.100 0.018 0.000 0.831 30 G HN -0.383 7.898 8.290 0.245 0.156 0.495 31 Y N -1.939 118.392 120.300 0.051 0.000 2.705 31 Y HA 0.352 4.939 4.550 0.063 0.000 0.332 31 Y C -0.601 175.338 175.900 0.066 0.000 1.157 31 Y CA -1.505 56.629 58.100 0.058 0.000 1.091 31 Y CB 3.165 41.656 38.460 0.052 0.000 1.301 31 Y HN -0.930 7.521 8.280 0.285 0.000 0.488 32 S N -0.145 115.712 115.700 0.261 0.000 2.672 32 S HA 0.167 4.754 4.470 0.196 0.000 0.276 32 S C 0.387 175.103 174.600 0.193 0.000 1.207 32 S CA -0.417 57.905 58.200 0.202 0.000 1.002 32 S CB 1.327 64.623 63.200 0.159 0.000 0.998 32 S HN 0.308 8.810 8.310 0.320 0.000 0.542 33 Y N 3.199 123.546 120.300 0.077 0.000 2.230 33 Y HA -0.189 4.398 4.550 0.061 0.000 0.294 33 Y C 1.764 177.694 175.900 0.050 0.000 1.120 33 Y CA 3.410 61.544 58.100 0.057 0.000 1.129 33 Y CB 0.478 38.961 38.460 0.038 0.000 1.040 33 Y HN 0.529 9.013 8.280 0.340 0.000 0.519 34 E N 0.518 120.857 120.200 0.231 0.000 2.033 34 E HA -0.338 4.103 4.350 0.152 0.000 0.199 34 E C 1.970 178.631 176.600 0.102 0.000 1.011 34 E CA 3.776 60.261 56.400 0.142 0.000 0.815 34 E CB -0.585 29.174 29.700 0.098 0.000 0.755 34 E HN 0.630 9.131 8.360 0.235 0.000 0.451 35 C N -2.246 117.119 119.300 0.109 0.000 2.440 35 C HA -0.331 4.189 4.460 0.100 0.000 0.282 35 C C 1.968 177.025 174.990 0.112 0.000 1.223 35 C CA 4.271 63.363 59.018 0.124 0.000 1.744 35 C CB -1.328 26.509 27.740 0.162 0.000 2.061 35 C HN 0.278 8.581 8.230 0.121 0.000 0.456 36 V N -0.257 119.708 119.914 0.085 0.000 2.277 36 V HA -0.521 3.597 4.120 -0.002 0.000 0.253 36 V C 2.459 178.514 176.094 -0.065 0.000 1.067 36 V CA 4.591 66.881 62.300 -0.016 0.000 1.047 36 V CB -0.713 31.055 31.823 -0.091 0.000 0.649 36 V HN -0.721 7.537 8.190 0.114 0.000 0.447 37 L N -0.782 120.417 121.223 -0.039 0.000 1.963 37 L HA -0.588 3.717 4.340 -0.058 0.000 0.220 37 L C 2.160 179.007 176.870 -0.037 0.000 1.076 37 L CA 3.787 58.614 54.840 -0.022 0.000 0.772 37 L CB -0.646 41.451 42.059 0.064 0.000 0.892 37 L HN 0.707 8.811 8.230 -0.006 0.123 0.435 38 R N -1.598 118.895 120.500 -0.013 0.000 2.094 38 R HA -0.478 3.848 4.340 -0.024 0.000 0.239 38 R C 2.313 178.494 176.300 -0.198 0.000 1.137 38 R CA 3.339 59.412 56.100 -0.046 0.000 0.943 38 R CB -0.106 30.203 30.300 0.015 0.000 0.850 38 R HN 0.223 8.509 8.270 0.027 0.000 0.433 39 A N -0.134 122.504 122.820 -0.302 0.000 1.903 39 A HA -0.441 2.977 4.320 -1.503 0.000 0.219 39 A C 1.898 179.231 177.584 -0.418 0.000 1.191 39 A CA 3.359 54.954 52.037 -0.735 0.000 0.638 39 A CB -0.776 17.958 19.000 -0.442 0.000 0.823 39 A HN 0.555 8.523 8.150 -0.119 0.111 0.451 40 M N -1.303 118.161 119.600 -0.228 0.000 2.108 40 M HA -0.373 4.079 4.480 -0.159 -0.068 0.261 40 M C 2.438 178.656 176.300 -0.137 0.000 1.066 40 M CA 3.567 58.773 55.300 -0.158 0.000 1.107 40 M CB -0.044 32.487 32.600 -0.115 0.000 1.356 40 M HN 0.573 8.563 8.290 -0.179 0.193 0.406 41 K N -2.967 117.358 120.400 -0.126 0.000 2.432 41 K HA -0.204 4.071 4.320 -0.075 0.000 0.196 41 K C 1.520 178.054 176.600 -0.110 0.000 1.038 41 K CA 1.911 58.143 56.287 -0.092 0.000 0.986 41 K CB -0.091 32.374 32.500 -0.058 0.000 0.782 41 K HN -0.235 7.846 8.250 -0.125 0.094 0.485 42 K N -0.891 119.397 120.400 -0.187 0.000 2.056 42 K HA -0.068 4.189 4.320 -0.106 0.000 0.205 42 K C 1.838 178.348 176.600 -0.151 0.000 1.035 42 K CA 1.817 57.990 56.287 -0.190 0.000 0.955 42 K CB 0.501 32.790 32.500 -0.353 0.000 0.769 42 K HN -0.252 7.714 8.250 -0.259 0.129 0.447 43 K N -3.938 116.338 120.400 -0.206 0.000 2.155 43 K HA -0.076 4.203 4.320 -0.068 0.000 0.203 43 K C 0.888 177.437 176.600 -0.085 0.000 1.052 43 K CA 0.698 56.916 56.287 -0.115 0.000 0.948 43 K CB 0.678 33.113 32.500 -0.109 0.000 0.728 43 K HN 0.388 8.325 8.250 -0.324 0.118 0.448 44 G N -1.193 107.547 108.800 -0.100 0.000 2.826 44 G HA2 -0.374 3.582 3.960 -0.070 0.000 0.233 44 G HA3 -0.374 3.552 3.960 -0.057 0.000 0.233 44 G C -2.072 172.786 174.900 -0.070 0.000 1.296 44 G CA -0.222 44.835 45.100 -0.072 0.000 1.001 44 G HN -0.038 8.040 8.290 -0.132 0.132 0.576 45 E N 3.320 123.487 120.200 -0.054 0.000 2.121 45 E HA 0.084 4.399 4.350 -0.059 0.000 0.255 45 E C -1.277 175.295 176.600 -0.047 0.000 0.906 45 E CA -0.844 55.526 56.400 -0.051 0.000 0.745 45 E CB 0.397 30.073 29.700 -0.040 0.000 1.155 45 E HN 0.138 8.471 8.360 -0.046 0.000 0.424 46 N N 3.534 122.201 118.700 -0.055 0.000 4.036 46 N HA 0.028 4.742 4.740 -0.044 0.000 0.178 46 N C -0.581 174.893 175.510 -0.059 0.000 1.378 46 N CA 0.418 53.438 53.050 -0.049 0.000 0.851 46 N CB 1.490 39.953 38.487 -0.040 0.000 1.714 46 N HN 0.238 8.578 8.380 -0.066 0.000 0.771 47 I N 4.353 124.884 120.570 -0.064 0.000 2.091 47 I HA -0.661 3.449 4.170 -0.101 0.000 0.240 47 I C 1.517 177.589 176.117 -0.074 0.000 1.046 47 I CA 4.466 65.717 61.300 -0.081 0.000 1.306 47 I CB 0.178 38.133 38.000 -0.075 0.000 1.018 47 I HN 0.585 8.760 8.210 -0.058 0.000 0.404 48 E N -2.467 117.698 120.200 -0.058 0.000 2.068 48 E HA -0.615 3.699 4.350 -0.061 0.000 0.207 48 E C 2.317 178.894 176.600 -0.039 0.000 1.032 48 E CA 3.595 59.964 56.400 -0.052 0.000 0.839 48 E CB -0.820 28.854 29.700 -0.043 0.000 0.758 48 E HN 0.403 8.732 8.360 -0.052 0.000 0.457 49 Q N -1.807 117.975 119.800 -0.030 0.000 2.030 49 Q HA -0.303 4.040 4.340 0.005 0.000 0.204 49 Q C 2.663 178.673 176.000 0.017 0.000 0.986 49 Q CA 2.773 58.572 55.803 -0.007 0.000 0.843 49 Q CB -0.198 28.529 28.738 -0.017 0.000 0.904 49 Q HN -0.595 7.595 8.270 -0.035 0.060 0.420 50 I N -0.038 120.515 120.570 -0.029 0.000 2.315 50 I HA -0.497 3.652 4.170 -0.035 0.000 0.251 50 I C 2.529 178.665 176.117 0.031 0.000 1.125 50 I CA 4.210 65.491 61.300 -0.032 0.000 1.392 50 I CB -0.307 37.629 38.000 -0.107 0.000 1.065 50 I HN 0.362 8.432 8.210 -0.055 0.107 0.424 51 L N -0.417 120.789 121.223 -0.029 0.000 2.044 51 L HA -0.496 3.794 4.340 -0.083 0.000 0.205 51 L C 1.634 178.549 176.870 0.075 0.000 1.075 51 L CA 3.840 58.663 54.840 -0.028 0.000 0.747 51 L CB -0.553 41.458 42.059 -0.080 0.000 0.903 51 L HN 0.619 8.588 8.230 -0.052 0.230 0.435 52 D N -0.403 120.024 120.400 0.046 0.000 2.104 52 D HA -0.370 4.269 4.640 -0.002 0.000 0.194 52 D C 2.174 178.555 176.300 0.136 0.000 0.994 52 D CA 3.559 57.593 54.000 0.057 0.000 0.830 52 D CB 0.062 40.883 40.800 0.035 0.000 0.959 52 D HN 0.245 8.442 8.370 0.017 0.184 0.452 53 Y N -0.268 120.047 120.300 0.025 0.000 2.200 53 Y HA -0.302 4.232 4.550 -0.028 0.000 0.290 53 Y C 1.489 177.424 175.900 0.058 0.000 1.137 53 Y CA 3.237 61.349 58.100 0.021 0.000 1.163 53 Y CB 0.308 38.799 38.460 0.053 0.000 0.988 53 Y HN -0.086 8.357 8.280 0.272 0.000 0.518 54 L N -0.722 120.746 121.223 0.407 0.000 1.956 54 L HA -0.574 4.069 4.340 0.504 0.000 0.216 54 L C 2.328 179.360 176.870 0.269 0.000 1.073 54 L CA 3.511 58.585 54.840 0.389 0.000 0.762 54 L CB -0.298 41.949 42.059 0.313 0.000 0.889 54 L HN 0.289 8.587 8.230 0.421 0.184 0.433 55 F N -1.430 118.588 119.950 0.115 0.000 2.063 55 F HA -0.541 4.061 4.527 0.125 0.000 0.297 55 F C 0.981 176.745 175.800 -0.060 0.000 1.099 55 F CA 3.201 61.238 58.000 0.061 0.000 1.220 55 F CB -0.205 38.818 39.000 0.038 0.000 0.972 55 F HN 0.089 8.671 8.300 0.470 0.000 0.487 56 A N -2.699 120.091 122.820 -0.050 0.000 1.881 56 A HA -0.361 3.860 4.320 -0.164 0.000 0.219 56 A C 1.719 179.098 177.584 -0.341 0.000 1.215 56 A CA 2.541 54.401 52.037 -0.295 0.000 0.648 56 A CB -0.703 17.962 19.000 -0.558 0.000 0.832 56 A HN -0.624 7.540 8.150 0.011 -0.007 0.455 57 H N -1.750 117.221 119.070 -0.164 0.000 2.299 57 H HA -0.072 4.409 4.556 -0.125 0.000 0.302 57 H C 1.209 176.482 175.328 -0.093 0.000 1.078 57 H CA 1.670 57.642 56.048 -0.126 0.000 1.323 57 H CB 0.136 29.826 29.762 -0.120 0.000 1.381 57 H HN -0.320 7.569 8.280 -0.652 0.000 0.498 58 S N -0.814 114.920 115.700 0.057 0.000 2.592 58 S HA -0.246 4.220 4.470 -0.006 0.000 0.256 58 S C 0.446 174.923 174.600 -0.205 0.000 1.369 58 S CA 0.701 58.880 58.200 -0.035 0.000 0.984 58 S CB 0.673 63.894 63.200 0.034 0.000 0.919 58 S HN -0.082 8.192 8.310 0.129 0.113 0.576 59 G N -0.384 108.280 108.800 -0.226 0.000 2.437 59 G HA2 0.178 3.980 3.960 -0.264 0.000 0.319 59 G HA3 0.178 4.028 3.960 -0.185 0.000 0.319 59 G C -2.384 172.260 174.900 -0.427 0.000 1.158 59 G CA -1.994 42.943 45.100 -0.271 0.000 0.899 59 G HN -0.084 8.101 8.290 -0.175 0.000 0.502 60 P HA 0.097 4.154 4.420 -0.605 0.000 0.274 60 P C -1.394 175.829 177.300 -0.128 0.000 1.291 60 P CA -0.016 62.874 63.100 -0.350 0.000 0.815 60 P CB 0.056 31.640 31.700 -0.194 0.000 0.897 61 S N 3.339 119.009 115.700 -0.050 0.000 2.385 61 S HA 0.138 4.613 4.470 0.009 0.000 0.191 61 S C -1.108 173.544 174.600 0.086 0.000 1.196 61 S CA -0.130 58.075 58.200 0.009 0.000 1.178 61 S CB 1.055 64.233 63.200 -0.035 0.000 1.258 61 S HN 0.082 8.377 8.310 -0.025 0.000 0.430 62 S N 4.004 119.770 115.700 0.111 0.000 2.414 62 S HA 0.283 4.844 4.470 0.152 0.000 0.290 62 S C 0.433 175.071 174.600 0.064 0.000 1.160 62 S CA -0.128 58.140 58.200 0.113 0.000 1.069 62 S CB -0.143 63.120 63.200 0.105 0.000 1.012 62 S HN 0.087 8.455 8.310 0.097 0.000 0.510 63 G N 0.000 108.835 108.800 0.058 0.000 5.446 63 G HA2 0.000 nan 3.960 nan 0.000 0.244 63 G HA3 0.000 3.979 3.960 0.032 0.000 0.244 63 G CA 0.000 45.122 45.100 0.037 0.000 0.502 63 G HN 0.000 8.335 8.290 0.074 0.000 0.925