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 1wee_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGMER GVDNWKVDCK CGTKDDDGER MLACDGCGVW HHTRCIGINN DATA SEQUENCE ADALPSKFLC FRCIELSGPS SG 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 3.896 3.960 -0.107 0.000 0.000 1 G C 0.000 174.822 174.900 -0.131 0.000 0.000 1 G CA 0.000 45.029 45.100 -0.119 0.000 0.000 2 S N -0.729 114.832 115.700 -0.231 0.000 2.614 2 S HA 0.503 4.904 4.470 -0.114 0.000 0.265 2 S C 0.026 174.597 174.600 -0.047 0.000 1.303 2 S CA -0.174 57.934 58.200 -0.153 0.000 1.000 2 S CB 0.598 63.666 63.200 -0.221 0.000 0.935 2 S HN 0.581 8.636 8.310 -0.424 0.000 0.551 3 S N 1.568 117.258 115.700 -0.017 0.000 2.638 3 S HA 0.232 4.721 4.470 0.031 0.000 0.302 3 S C -1.001 173.616 174.600 0.028 0.000 1.096 3 S CA -1.095 57.114 58.200 0.015 0.000 0.953 3 S CB 2.273 65.477 63.200 0.007 0.000 1.107 3 S HN -0.000 8.293 8.310 -0.029 0.000 0.503 4 G N -0.441 108.381 108.800 0.037 0.000 2.420 4 G HA2 0.266 4.249 3.960 0.039 0.000 0.331 4 G HA3 0.266 4.253 3.960 0.045 0.000 0.331 4 G C -0.509 174.406 174.900 0.026 0.000 1.168 4 G CA -0.329 44.794 45.100 0.038 0.000 0.936 4 G HN 0.221 8.533 8.290 0.036 0.000 0.479 5 S N 0.443 116.157 115.700 0.022 0.000 2.539 5 S HA 0.154 4.633 4.470 0.015 0.000 0.226 5 S C 0.605 175.215 174.600 0.016 0.000 1.054 5 S CA 0.634 58.844 58.200 0.016 0.000 0.910 5 S CB 0.927 64.135 63.200 0.013 0.000 0.818 5 S HN 0.207 8.532 8.310 0.025 0.000 0.490 6 S N 0.535 116.246 115.700 0.018 0.000 2.656 6 S HA 0.212 4.691 4.470 0.016 0.000 0.273 6 S C -1.402 173.210 174.600 0.019 0.000 1.168 6 S CA -0.377 57.833 58.200 0.017 0.000 0.817 6 S CB 1.554 64.762 63.200 0.013 0.000 1.146 6 S HN -0.521 7.802 8.310 0.021 0.000 0.475 7 G N 0.038 108.849 108.800 0.017 0.000 2.368 7 G HA2 0.052 4.022 3.960 0.016 0.000 0.303 7 G HA3 0.052 4.025 3.960 0.022 0.000 0.303 7 G C -2.208 172.702 174.900 0.017 0.000 1.590 7 G CA 0.587 45.697 45.100 0.018 0.000 0.938 7 G HN -0.031 8.268 8.290 0.015 0.000 0.675 8 M N -0.237 119.373 119.600 0.017 0.000 2.660 8 M HA 0.070 4.560 4.480 0.017 0.000 0.281 8 M C -1.408 174.904 176.300 0.019 0.000 1.131 8 M CA -0.469 54.841 55.300 0.017 0.000 0.858 8 M CB 2.488 35.097 32.600 0.015 0.000 1.732 8 M HN -0.143 8.157 8.290 0.016 0.000 0.516 9 E N 3.587 123.799 120.200 0.021 0.000 1.802 9 E HA 0.132 4.500 4.350 0.029 0.000 0.265 9 E C -0.780 175.836 176.600 0.027 0.000 1.168 9 E CA 0.250 56.666 56.400 0.026 0.000 1.033 9 E CB -0.404 29.312 29.700 0.026 0.000 1.095 9 E HN 0.027 8.399 8.360 0.020 0.000 0.436 10 R N 3.224 123.741 120.500 0.027 0.000 2.808 10 R HA 0.016 4.376 4.340 0.033 0.000 0.254 10 R C -0.983 175.333 176.300 0.026 0.000 1.145 10 R CA 0.021 56.137 56.100 0.028 0.000 1.066 10 R CB 1.243 31.556 30.300 0.021 0.000 1.268 10 R HN -0.152 8.103 8.270 0.026 0.031 0.447 11 G N 6.805 115.626 108.800 0.034 0.000 1.649 11 G HA2 -0.133 3.844 3.960 0.027 0.000 0.099 11 G HA3 -0.133 3.838 3.960 0.019 0.000 0.099 11 G C -1.258 173.673 174.900 0.052 0.000 1.449 11 G CA -0.200 44.918 45.100 0.031 0.000 1.238 11 G HN 0.156 8.471 8.290 0.041 0.000 0.398 12 V N 4.273 124.213 119.914 0.044 0.000 2.715 12 V HA 0.047 4.229 4.120 0.105 0.000 0.299 12 V C -0.467 175.746 176.094 0.199 0.000 1.054 12 V CA -0.173 62.176 62.300 0.082 0.000 1.077 12 V CB 0.878 32.669 31.823 -0.054 0.000 0.972 12 V HN 0.049 8.250 8.190 0.019 0.000 0.484 13 D N 4.835 125.469 120.400 0.390 0.000 2.232 13 D HA -0.119 4.633 4.640 0.187 0.000 0.242 13 D C 0.468 177.023 176.300 0.424 0.000 1.330 13 D CA 0.869 55.071 54.000 0.336 0.000 0.954 13 D CB 1.844 42.761 40.800 0.195 0.000 1.202 13 D HN -0.069 8.614 8.370 0.522 0.000 0.530 14 N N -0.440 118.403 118.700 0.238 0.000 2.096 14 N HA -0.331 4.518 4.740 0.182 0.000 0.198 14 N C -0.168 175.612 175.510 0.450 0.000 1.017 14 N CA 2.375 55.568 53.050 0.238 0.000 0.889 14 N CB -0.056 38.500 38.487 0.116 0.000 1.081 14 N HN 0.210 8.652 8.380 0.103 0.000 0.549 15 W N -2.306 119.077 121.300 0.139 0.000 2.589 15 W HA -0.263 4.687 4.660 0.483 0.000 0.350 15 W C -0.580 176.082 176.519 0.239 0.000 1.201 15 W CA -2.605 54.918 57.345 0.298 0.000 1.225 15 W CB -2.078 27.448 29.460 0.111 0.000 1.226 15 W HN -0.435 7.966 8.180 0.370 0.000 0.578 16 K N 5.339 126.000 120.400 0.436 0.000 2.292 16 K HA 0.026 4.405 4.320 0.099 0.000 0.290 16 K C -1.620 175.074 176.600 0.156 0.000 1.083 16 K CA -0.212 56.192 56.287 0.194 0.000 0.918 16 K CB 0.241 32.824 32.500 0.138 0.000 1.089 16 K HN 0.229 8.771 8.250 0.487 0.000 0.473 17 V N 8.740 128.583 119.914 -0.120 0.000 2.275 17 V HA 0.199 4.401 4.120 -0.099 -0.142 0.272 17 V C -1.863 174.083 176.094 -0.247 0.000 1.028 17 V CA -0.079 62.078 62.300 -0.239 0.000 0.810 17 V CB 0.682 32.176 31.823 -0.548 0.000 1.043 17 V HN 0.162 8.236 8.190 -0.194 0.000 0.453 18 D N 5.718 125.955 120.400 -0.271 0.000 2.671 18 D HA 0.712 5.433 4.640 -0.207 -0.205 0.232 18 D C -1.847 174.189 176.300 -0.439 0.000 1.114 18 D CA -1.345 52.501 54.000 -0.257 0.000 0.858 18 D CB 4.873 45.600 40.800 -0.121 0.000 1.544 18 D HN -0.571 7.623 8.370 -0.293 0.000 0.471 19 C N -0.658 118.500 119.300 -0.237 0.000 3.285 19 C HA 0.331 4.737 4.460 -0.091 0.000 0.325 19 C C 0.173 175.187 174.990 0.039 0.000 1.304 19 C CA -1.744 57.198 59.018 -0.127 0.000 1.319 19 C CB 3.829 31.460 27.740 -0.182 0.000 1.640 19 C HN 0.429 8.572 8.230 -0.145 0.000 0.477 20 K N 1.292 121.770 120.400 0.129 0.000 2.127 20 K HA -0.315 4.062 4.320 0.094 0.000 0.208 20 K C 0.121 176.765 176.600 0.074 0.000 1.047 20 K CA 2.481 58.830 56.287 0.104 0.000 0.927 20 K CB -0.776 31.790 32.500 0.110 0.000 0.716 20 K HN 0.489 8.859 8.250 0.200 0.000 0.450 21 C N -2.540 116.816 119.300 0.093 0.000 2.413 21 C HA -0.139 4.361 4.460 0.065 0.000 0.277 21 C C 1.208 176.228 174.990 0.049 0.000 1.228 21 C CA 1.405 60.472 59.018 0.082 0.000 1.731 21 C CB -0.603 27.221 27.740 0.140 0.000 2.042 21 C HN -0.183 8.104 8.230 0.126 0.019 0.468 22 G N -2.019 106.801 108.800 0.032 0.000 2.165 22 G HA2 -0.173 3.787 3.960 -0.001 0.000 0.144 22 G HA3 -0.173 3.794 3.960 0.012 0.000 0.144 22 G C -1.211 173.680 174.900 -0.014 0.000 1.049 22 G CA -0.514 44.590 45.100 0.006 0.000 0.741 22 G HN -0.187 8.120 8.290 0.029 0.000 0.493 23 T N 1.632 116.166 114.554 -0.033 0.000 2.845 23 T HA 0.236 4.561 4.350 -0.042 0.000 0.288 23 T C -0.208 174.409 174.700 -0.138 0.000 0.980 23 T CA 0.311 62.369 62.100 -0.070 0.000 1.071 23 T CB 0.943 69.775 68.868 -0.062 0.000 0.941 23 T HN -0.460 7.760 8.240 -0.033 0.000 0.487 24 K N 2.924 123.242 120.400 -0.137 0.000 2.402 24 K HA 0.413 4.863 4.320 -0.179 -0.236 0.203 24 K C -1.372 175.073 176.600 -0.259 0.000 1.077 24 K CA -0.562 55.625 56.287 -0.167 0.000 1.051 24 K CB 1.846 34.286 32.500 -0.099 0.000 0.907 24 K HN 0.260 8.445 8.250 -0.108 0.000 0.554 25 D N -3.405 116.837 120.400 -0.263 0.000 2.570 25 D HA -0.042 4.243 4.640 -0.591 0.000 0.244 25 D C -1.931 174.173 176.300 -0.327 0.000 1.178 25 D CA -1.518 52.268 54.000 -0.357 0.000 0.881 25 D CB 2.654 43.343 40.800 -0.184 0.000 1.453 25 D HN -0.741 7.513 8.370 -0.193 0.000 0.447 26 D N -0.512 119.641 120.400 -0.412 0.000 2.383 26 D HA -0.218 4.265 4.640 -0.261 0.000 0.275 26 D C -0.269 175.972 176.300 -0.098 0.000 1.344 26 D CA 1.134 54.983 54.000 -0.253 0.000 0.984 26 D CB -0.207 40.470 40.800 -0.205 0.000 1.104 26 D HN 0.138 8.158 8.370 -0.583 0.000 0.524 27 D N 5.491 125.867 120.400 -0.040 0.000 2.091 27 D HA -0.161 4.468 4.640 -0.018 0.000 0.199 27 D C 0.761 177.061 176.300 0.000 0.000 0.980 27 D CA 1.551 55.550 54.000 -0.002 0.000 0.831 27 D CB 0.841 41.666 40.800 0.041 0.000 0.987 27 D HN -0.006 8.351 8.370 -0.022 0.000 0.460 28 G N -1.839 106.969 108.800 0.014 0.000 3.990 28 G HA2 -0.136 3.826 3.960 0.003 0.000 0.213 28 G HA3 -0.136 3.821 3.960 -0.004 0.000 0.213 28 G C -0.919 173.987 174.900 0.011 0.000 0.849 28 G CA -0.031 45.072 45.100 0.005 0.000 0.857 28 G HN 0.052 8.367 8.290 0.043 0.000 0.484 29 E N 1.051 121.264 120.200 0.021 0.000 2.289 29 E HA 0.091 4.441 4.350 -0.001 0.000 0.278 29 E C -0.269 176.387 176.600 0.093 0.000 1.032 29 E CA -0.605 55.806 56.400 0.020 0.000 0.854 29 E CB 0.508 30.153 29.700 -0.092 0.000 1.046 29 E HN -0.100 8.281 8.360 0.035 0.000 0.409 30 R N 4.240 124.780 120.500 0.066 0.000 2.678 30 R HA -0.249 4.136 4.340 0.074 0.000 0.264 30 R C -0.422 175.954 176.300 0.128 0.000 0.995 30 R CA 1.190 57.339 56.100 0.082 0.000 1.098 30 R CB 0.581 30.917 30.300 0.060 0.000 0.949 30 R HN 0.303 8.596 8.270 0.038 0.000 0.422 31 M N 0.751 120.438 119.600 0.145 0.000 2.704 31 M HA 0.798 5.513 4.480 0.138 -0.152 0.284 31 M C -0.931 175.522 176.300 0.255 0.000 1.275 31 M CA -1.335 54.076 55.300 0.185 0.000 0.811 31 M CB 4.558 37.268 32.600 0.183 0.000 1.741 31 M HN -0.244 8.134 8.290 0.145 0.000 0.458 32 L N -5.190 116.150 121.223 0.196 0.000 2.482 32 L HA 0.528 4.962 4.340 0.156 0.000 0.263 32 L C -2.172 174.628 176.870 -0.118 0.000 0.957 32 L CA -0.764 54.109 54.840 0.056 0.000 0.836 32 L CB 3.881 45.878 42.059 -0.103 0.000 1.324 32 L HN 0.334 8.729 8.230 0.152 -0.073 0.406 33 A N 1.036 123.564 122.820 -0.487 0.000 2.363 33 A HA 0.071 4.092 4.320 -0.631 -0.080 0.270 33 A C -0.604 176.864 177.584 -0.195 0.000 1.121 33 A CA -1.031 50.606 52.037 -0.666 0.000 0.800 33 A CB 0.404 18.681 19.000 -1.205 0.000 1.052 33 A HN 0.081 7.918 8.150 -0.523 0.000 0.493 34 C N 6.009 125.285 119.300 -0.040 0.000 2.595 34 C HA 0.104 4.917 4.460 0.323 -0.159 0.374 34 C C 1.385 176.352 174.990 -0.039 0.000 1.250 34 C CA -0.079 58.996 59.018 0.094 0.000 1.595 34 C CB -1.652 26.120 27.740 0.053 0.000 2.257 34 C HN 0.234 8.400 8.230 -0.082 0.015 0.568 35 D N 7.214 127.601 120.400 -0.022 0.000 2.218 35 D HA -0.363 4.236 4.640 -0.067 0.000 0.194 35 D C 0.751 177.011 176.300 -0.066 0.000 1.007 35 D CA 3.296 57.266 54.000 -0.051 0.000 0.879 35 D CB 0.059 40.842 40.800 -0.028 0.000 0.918 35 D HN 0.307 8.704 8.370 0.045 0.000 0.449 36 G N -1.156 107.593 108.800 -0.085 0.000 2.604 36 G HA2 -0.321 3.589 3.960 -0.082 0.000 0.216 36 G HA3 -0.321 3.565 3.960 -0.123 0.000 0.216 36 G C 0.717 175.567 174.900 -0.082 0.000 1.265 36 G CA 1.209 46.252 45.100 -0.095 0.000 0.804 36 G HN 0.196 8.404 8.290 -0.095 0.026 0.579 37 C N -2.106 117.141 119.300 -0.088 0.000 2.568 37 C HA 0.350 4.774 4.460 -0.061 0.000 0.284 37 C C 0.862 175.814 174.990 -0.063 0.000 1.338 37 C CA -0.183 58.793 59.018 -0.070 0.000 1.724 37 C CB 1.811 29.507 27.740 -0.074 0.000 2.131 37 C HN -0.439 7.730 8.230 -0.102 0.000 0.513 38 G N 1.755 110.505 108.800 -0.083 0.000 2.330 38 G HA2 -0.195 3.697 3.960 -0.206 0.000 0.125 38 G HA3 -0.195 3.704 3.960 -0.102 0.000 0.125 38 G C -2.493 172.311 174.900 -0.161 0.000 1.060 38 G CA -0.220 44.796 45.100 -0.140 0.000 0.743 38 G HN -0.264 7.981 8.290 -0.075 0.000 0.480 39 V N -0.737 119.118 119.914 -0.097 0.000 2.417 39 V HA 0.333 4.594 4.120 0.020 -0.129 0.291 39 V C 0.026 176.128 176.094 0.012 0.000 1.024 39 V CA -1.341 60.960 62.300 0.002 0.000 0.861 39 V CB 1.263 33.161 31.823 0.125 0.000 0.985 39 V HN -0.597 7.601 8.190 -0.051 -0.038 0.436 40 W N 8.084 129.391 121.300 0.012 0.000 2.266 40 W HA 0.022 4.825 4.660 0.037 -0.120 0.317 40 W C -0.692 175.729 176.519 -0.164 0.000 1.310 40 W CA -0.117 57.203 57.345 -0.042 0.000 1.207 40 W CB 0.180 29.568 29.460 -0.121 0.000 1.199 40 W HN 0.724 9.088 8.180 0.307 0.000 0.544 41 H N -0.029 119.070 119.070 0.047 0.000 2.834 41 H HA 0.348 4.838 4.556 -0.110 0.000 0.369 41 H C -1.295 173.988 175.328 -0.076 0.000 1.174 41 H CA -0.987 55.026 56.048 -0.058 0.000 1.165 41 H CB 5.157 34.911 29.762 -0.013 0.000 1.820 41 H HN 0.404 8.707 8.280 0.208 0.102 0.558 42 H N 2.105 121.236 119.070 0.102 0.000 3.017 42 H HA 0.099 4.801 4.556 0.022 -0.134 0.276 42 H C 1.929 177.256 175.328 -0.001 0.000 1.062 42 H CA 0.296 56.366 56.048 0.037 0.000 1.486 42 H CB -0.004 29.776 29.762 0.030 0.000 1.507 42 H HN 0.653 8.967 8.280 0.056 0.000 0.508 43 T N 4.434 119.047 114.554 0.097 0.000 2.869 43 T HA -0.557 3.732 4.350 -0.101 0.000 0.270 43 T C 1.119 175.826 174.700 0.012 0.000 1.082 43 T CA 3.874 65.970 62.100 -0.007 0.000 1.123 43 T CB 0.080 68.946 68.868 -0.003 0.000 0.856 43 T HN 0.009 8.327 8.240 0.129 0.000 0.499 44 R N 1.007 121.533 120.500 0.044 0.000 2.057 44 R HA -0.136 4.408 4.340 0.009 -0.199 0.224 44 R C 1.134 177.458 176.300 0.040 0.000 1.136 44 R CA 3.175 59.285 56.100 0.018 0.000 0.968 44 R CB -0.364 29.922 30.300 -0.025 0.000 0.863 44 R HN -0.135 8.131 8.270 0.080 0.052 0.433 45 C N -3.422 115.928 119.300 0.085 0.000 2.398 45 C HA -0.235 4.269 4.460 0.073 0.000 0.276 45 C C 2.171 177.221 174.990 0.100 0.000 1.222 45 C CA 2.940 62.022 59.018 0.107 0.000 1.746 45 C CB -1.396 26.460 27.740 0.193 0.000 2.039 45 C HN -0.097 8.207 8.230 0.124 0.000 0.470 46 I N -4.278 116.350 120.570 0.097 0.000 2.423 46 I HA -0.208 4.046 4.170 0.141 0.000 0.254 46 I C 0.470 176.634 176.117 0.078 0.000 1.151 46 I CA 1.551 62.908 61.300 0.095 0.000 1.421 46 I CB 0.152 38.154 38.000 0.002 0.000 1.079 46 I HN -0.354 7.914 8.210 0.097 0.000 0.431 47 G N 0.307 109.135 108.800 0.046 0.000 2.798 47 G HA2 -0.270 3.760 3.960 0.032 0.000 0.167 47 G HA3 -0.270 3.719 3.960 0.048 0.000 0.167 47 G C -1.395 173.519 174.900 0.024 0.000 1.082 47 G CA -0.373 44.750 45.100 0.038 0.000 0.905 47 G HN -0.519 7.643 8.290 0.038 0.150 0.514 48 I N -2.329 118.247 120.570 0.010 0.000 2.775 48 I HA 0.156 4.332 4.170 0.010 0.000 0.295 48 I C -2.523 173.595 176.117 0.002 0.000 1.287 48 I CA -0.883 60.418 61.300 0.003 0.000 1.029 48 I CB 4.240 42.232 38.000 -0.014 0.000 1.282 48 I HN -0.285 7.931 8.210 0.011 0.000 0.426 49 N N 3.257 121.959 118.700 0.004 0.000 2.292 49 N HA 0.323 5.064 4.740 0.002 0.000 0.303 49 N C 0.260 175.773 175.510 0.005 0.000 1.140 49 N CA -1.589 51.463 53.050 0.003 0.000 0.788 49 N CB 2.952 41.441 38.487 0.003 0.000 1.361 49 N HN 0.013 8.397 8.380 0.006 0.000 0.489 50 N N 1.352 120.056 118.700 0.006 0.000 2.096 50 N HA -0.484 4.263 4.740 0.012 0.000 0.195 50 N C 0.939 176.455 175.510 0.009 0.000 1.017 50 N CA 2.563 55.618 53.050 0.009 0.000 0.870 50 N CB -0.969 37.523 38.487 0.009 0.000 1.024 50 N HN 0.339 8.722 8.380 0.005 0.000 0.434 51 A N -0.080 122.744 122.820 0.007 0.000 1.906 51 A HA -0.250 4.074 4.320 0.007 0.000 0.222 51 A C 0.996 178.585 177.584 0.009 0.000 1.282 51 A CA 1.942 53.983 52.037 0.007 0.000 0.675 51 A CB -0.667 18.337 19.000 0.006 0.000 0.838 51 A HN -0.059 8.086 8.150 0.006 0.008 0.469 52 D N -1.700 118.706 120.400 0.009 0.000 2.354 52 D HA 0.029 4.675 4.640 0.011 0.000 0.247 52 D C -0.924 175.383 176.300 0.012 0.000 1.138 52 D CA -1.075 52.932 54.000 0.011 0.000 0.958 52 D CB 2.144 42.952 40.800 0.012 0.000 1.144 52 D HN -0.490 7.885 8.370 0.009 0.000 0.458 53 A N -0.198 122.630 122.820 0.014 0.000 2.259 53 A HA 0.016 4.345 4.320 0.015 0.000 0.278 53 A C -0.402 177.191 177.584 0.015 0.000 1.107 53 A CA -0.018 52.028 52.037 0.015 0.000 0.828 53 A CB 1.013 20.023 19.000 0.016 0.000 1.111 53 A HN -0.040 8.118 8.150 0.014 0.000 0.498 54 L N 0.228 121.461 121.223 0.016 0.000 2.334 54 L HA 0.258 4.602 4.340 0.006 0.000 0.277 54 L C -1.231 175.654 176.870 0.024 0.000 1.075 54 L CA -2.082 52.767 54.840 0.014 0.000 0.804 54 L CB 0.028 42.095 42.059 0.013 0.000 1.174 54 L HN -0.072 8.169 8.230 0.019 0.000 0.438 55 P HA 0.122 4.568 4.420 0.043 0.000 0.271 55 P C -0.264 177.067 177.300 0.051 0.000 1.220 55 P CA -0.484 62.648 63.100 0.053 0.000 0.768 55 P CB 0.798 32.554 31.700 0.093 0.000 0.848 56 S N 1.157 116.880 115.700 0.038 0.000 2.389 56 S HA -0.287 4.198 4.470 0.025 0.000 0.231 56 S C 0.072 174.693 174.600 0.035 0.000 1.052 56 S CA 2.302 60.520 58.200 0.029 0.000 1.053 56 S CB 0.400 63.612 63.200 0.020 0.000 0.886 56 S HN 0.247 8.578 8.310 0.034 0.000 0.456 57 K N -1.261 119.168 120.400 0.049 0.000 2.498 57 K HA 0.102 4.454 4.320 0.053 0.000 0.254 57 K C -1.822 174.846 176.600 0.114 0.000 0.933 57 K CA -0.745 55.575 56.287 0.054 0.000 0.806 57 K CB 1.747 34.254 32.500 0.011 0.000 1.301 57 K HN -0.702 7.570 8.250 0.051 0.009 0.432 58 F N 2.897 122.814 119.950 -0.054 0.000 2.539 58 F HA 0.166 4.665 4.527 -0.047 0.000 0.328 58 F C -2.367 173.385 175.800 -0.080 0.000 1.148 58 F CA -0.841 57.124 58.000 -0.058 0.000 0.940 58 F CB 2.179 41.147 39.000 -0.054 0.000 1.194 58 F HN 0.255 8.647 8.300 0.152 0.000 0.438 59 L N 6.660 127.429 121.223 -0.757 0.000 2.322 59 L HA 0.479 4.538 4.340 -0.467 0.000 0.279 59 L C 0.150 176.450 176.870 -0.949 0.000 1.036 59 L CA -1.502 52.949 54.840 -0.649 0.000 0.807 59 L CB 2.531 44.381 42.059 -0.348 0.000 1.226 59 L HN -0.013 7.836 8.230 -0.635 0.000 0.433 60 C N 1.113 120.035 119.300 -0.629 0.000 2.365 60 C HA 0.369 4.479 4.460 -0.584 0.000 0.374 60 C C 1.764 176.561 174.990 -0.321 0.000 1.318 60 C CA -2.928 55.790 59.018 -0.499 0.000 2.239 60 C CB 0.968 28.467 27.740 -0.402 0.000 2.144 60 C HN 0.073 8.030 8.230 -0.455 0.000 0.581 61 F N 0.302 120.147 119.950 -0.175 0.000 2.171 61 F HA -0.280 4.176 4.527 -0.118 0.000 0.300 61 F C 0.832 176.585 175.800 -0.079 0.000 1.090 61 F CA 2.058 59.993 58.000 -0.107 0.000 1.293 61 F CB -0.174 38.789 39.000 -0.062 0.000 1.013 61 F HN -0.027 8.261 8.300 -0.020 0.000 0.486 62 R N -0.612 119.180 120.500 -1.179 0.000 2.120 62 R HA -0.271 3.778 4.340 -0.484 0.000 0.234 62 R C 1.727 177.839 176.300 -0.314 0.000 1.123 62 R CA 2.666 58.316 56.100 -0.749 0.000 0.975 62 R CB -0.637 29.173 30.300 -0.818 0.000 0.866 62 R HN -0.232 7.016 8.270 -1.680 0.014 0.446 63 C N -0.088 119.034 119.300 -0.296 0.000 2.446 63 C HA -0.180 4.183 4.460 -0.162 0.000 0.277 63 C C 1.953 176.866 174.990 -0.128 0.000 1.275 63 C CA 3.905 62.809 59.018 -0.190 0.000 1.727 63 C CB -1.531 26.085 27.740 -0.207 0.000 2.010 63 C HN -0.579 7.303 8.230 -0.380 0.120 0.486 64 I N -0.521 119.980 120.570 -0.115 0.000 2.191 64 I HA -0.650 3.476 4.170 -0.074 0.000 0.248 64 I C 1.610 177.703 176.117 -0.040 0.000 1.061 64 I CA 3.969 65.231 61.300 -0.063 0.000 1.329 64 I CB -0.236 37.753 38.000 -0.018 0.000 1.024 64 I HN -0.327 7.796 8.210 -0.146 0.000 0.423 65 E N -2.633 117.548 120.200 -0.031 0.000 2.216 65 E HA -0.161 4.181 4.350 -0.014 0.000 0.192 65 E C 1.193 177.773 176.600 -0.033 0.000 0.973 65 E CA 1.121 57.510 56.400 -0.018 0.000 0.851 65 E CB 0.759 30.464 29.700 0.007 0.000 0.804 65 E HN -0.440 7.888 8.360 -0.037 0.011 0.477 66 L N -0.871 120.318 121.223 -0.056 0.000 2.042 66 L HA -0.235 4.078 4.340 -0.045 0.000 0.210 66 L C 0.557 177.398 176.870 -0.049 0.000 1.076 66 L CA 1.727 56.533 54.840 -0.058 0.000 0.749 66 L CB 0.589 42.597 42.059 -0.085 0.000 0.893 66 L HN -0.698 7.394 8.230 -0.074 0.094 0.432 67 S N -0.730 114.936 115.700 -0.056 0.000 2.506 67 S HA -0.115 4.327 4.470 -0.047 0.000 0.291 67 S C -0.494 174.085 174.600 -0.034 0.000 1.230 67 S CA 1.982 60.153 58.200 -0.048 0.000 1.107 67 S CB -0.351 62.817 63.200 -0.054 0.000 0.942 67 S HN -0.147 8.017 8.310 -0.067 0.105 0.502 68 G N 3.875 112.658 108.800 -0.029 0.000 2.368 68 G HA2 0.116 4.064 3.960 -0.021 0.000 0.293 68 G HA3 0.116 4.065 3.960 -0.020 0.000 0.293 68 G C -2.944 171.945 174.900 -0.019 0.000 1.467 68 G CA -0.559 44.528 45.100 -0.022 0.000 0.804 68 G HN -0.779 7.493 8.290 -0.030 0.000 0.535 69 P HA 0.014 4.427 4.420 -0.013 0.000 0.234 69 P C -0.414 176.879 177.300 -0.011 0.000 1.167 69 P CA 0.178 63.271 63.100 -0.013 0.000 0.763 69 P CB 0.458 32.151 31.700 -0.010 0.000 0.835 70 S N 0.482 116.174 115.700 -0.012 0.000 3.184 70 S HA -0.124 4.341 4.470 -0.008 0.000 0.376 70 S C 0.977 175.571 174.600 -0.010 0.000 1.163 70 S CA 1.383 59.577 58.200 -0.010 0.000 1.314 70 S CB 0.021 63.214 63.200 -0.011 0.000 0.962 70 S HN -0.243 7.977 8.310 -0.013 0.082 0.543 71 S N 7.049 122.744 115.700 -0.008 0.000 2.345 71 S HA -0.097 4.368 4.470 -0.008 0.000 0.220 71 S C 1.044 175.640 174.600 -0.007 0.000 1.031 71 S CA 1.234 59.429 58.200 -0.007 0.000 0.996 71 S CB 0.187 63.384 63.200 -0.006 0.000 0.882 71 S HN -0.026 8.279 8.310 -0.007 0.000 0.445 72 G N 0.000 108.797 108.800 -0.005 0.000 5.446 72 G HA2 0.000 nan 3.960 nan 0.000 0.244 72 G HA3 0.000 3.958 3.960 -0.004 0.000 0.244 72 G CA 0.000 45.097 45.100 -0.004 0.000 0.502 72 G HN 0.000 8.287 8.290 -0.005 0.000 0.925