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 2eqi_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGRTV KALYDYKAKR SDELTFCRGA LIHNVSKEPG GWWKGDYGTR DATA SEQUENCE IQQYFPSNYV EDISGPSSG 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 3.962 3.960 0.003 0.000 0.000 1 G C 0.000 174.902 174.900 0.003 0.000 0.000 1 G CA 0.000 45.102 45.100 0.003 0.000 0.000 2 S N 1.306 117.008 115.700 0.003 0.000 2.626 2 S HA 0.058 4.530 4.470 0.005 0.000 0.275 2 S C -0.947 173.655 174.600 0.002 0.000 1.175 2 S CA -0.022 58.180 58.200 0.003 0.000 0.982 2 S CB 1.451 64.653 63.200 0.003 0.000 1.093 2 S HN 0.018 8.329 8.310 0.002 0.000 0.472 3 S N 2.682 118.384 115.700 0.003 0.000 2.451 3 S HA 0.339 4.809 4.470 -0.000 0.000 0.301 3 S C -0.305 174.295 174.600 0.001 0.000 1.116 3 S CA -0.424 57.777 58.200 0.001 0.000 1.093 3 S CB 0.605 63.806 63.200 0.002 0.000 1.017 3 S HN 0.244 8.557 8.310 0.005 0.000 0.482 4 G N 3.170 111.969 108.800 -0.002 0.000 2.992 4 G HA2 -0.210 3.746 3.960 -0.008 0.000 0.677 4 G HA3 -0.210 3.748 3.960 -0.004 0.000 0.677 4 G C -1.255 173.642 174.900 -0.006 0.000 1.191 4 G CA -0.598 44.499 45.100 -0.005 0.000 1.178 4 G HN 0.197 8.485 8.290 -0.003 0.000 0.506 5 S N 2.832 118.526 115.700 -0.009 0.000 2.532 5 S HA 0.252 4.719 4.470 -0.005 0.000 0.299 5 S C -0.665 173.926 174.600 -0.014 0.000 1.105 5 S CA -0.389 57.806 58.200 -0.008 0.000 1.018 5 S CB 1.720 64.916 63.200 -0.007 0.000 1.021 5 S HN -0.039 8.265 8.310 -0.010 0.000 0.483 6 S N 5.266 120.958 115.700 -0.014 0.000 2.570 6 S HA 0.211 4.668 4.470 -0.023 0.000 0.286 6 S C -0.797 173.797 174.600 -0.010 0.000 1.099 6 S CA -0.213 57.974 58.200 -0.020 0.000 0.913 6 S CB 2.837 66.014 63.200 -0.038 0.000 1.085 6 S HN 0.178 8.483 8.310 -0.007 0.000 0.480 7 G N 0.694 109.485 108.800 -0.014 0.000 3.959 7 G HA2 0.190 4.150 3.960 0.000 0.000 0.298 7 G HA3 0.190 4.137 3.960 -0.021 0.000 0.298 7 G C -1.235 173.668 174.900 0.005 0.000 1.211 7 G CA -0.570 44.525 45.100 -0.009 0.000 1.001 7 G HN 0.364 8.642 8.290 -0.021 0.000 0.561 8 R N -0.471 120.032 120.500 0.006 0.000 2.582 8 R HA 0.022 4.366 4.340 0.006 0.000 0.271 8 R C -0.981 175.359 176.300 0.066 0.000 1.078 8 R CA -0.288 55.818 56.100 0.010 0.000 1.127 8 R CB 1.173 31.448 30.300 -0.042 0.000 1.038 8 R HN -0.351 7.839 8.270 -0.004 0.078 0.500 9 T N 4.330 118.930 114.554 0.076 0.000 2.909 9 T HA 0.929 5.592 4.350 0.109 -0.248 0.299 9 T C -1.635 173.105 174.700 0.066 0.000 1.073 9 T CA -1.526 60.638 62.100 0.108 0.000 0.999 9 T CB 3.007 71.989 68.868 0.189 0.000 1.098 9 T HN -0.074 8.197 8.240 0.051 0.000 0.477 10 V N -1.498 118.424 119.914 0.014 0.000 2.888 10 V HA 0.775 5.081 4.120 0.058 -0.152 0.309 10 V C -2.804 173.237 176.094 -0.088 0.000 1.114 10 V CA -2.882 59.430 62.300 0.021 0.000 0.940 10 V CB 3.614 35.522 31.823 0.141 0.000 1.021 10 V HN 0.578 8.737 8.190 -0.053 0.000 0.426 11 K N 4.061 124.428 120.400 -0.056 0.000 2.182 11 K HA 0.756 5.208 4.320 -0.127 -0.208 0.262 11 K C -1.201 175.345 176.600 -0.089 0.000 0.957 11 K CA -2.740 53.496 56.287 -0.086 0.000 0.842 11 K CB 4.147 36.620 32.500 -0.044 0.000 1.099 11 K HN 0.710 8.955 8.250 -0.009 0.000 0.438 12 A N 6.144 128.910 122.820 -0.090 0.000 2.404 12 A HA 0.320 4.888 4.320 0.059 -0.213 0.273 12 A C 0.233 177.795 177.584 -0.036 0.000 1.144 12 A CA -0.519 51.541 52.037 0.039 0.000 0.806 12 A CB 0.343 19.521 19.000 0.297 0.000 1.080 12 A HN 0.568 8.546 8.150 -0.108 0.107 0.509 13 L N 2.100 123.214 121.223 -0.182 0.000 2.558 13 L HA 0.064 4.136 4.340 -0.447 0.000 0.225 13 L C -0.367 175.852 176.870 -1.086 0.000 1.128 13 L CA 0.572 55.013 54.840 -0.666 0.000 0.868 13 L CB -0.228 41.287 42.059 -0.907 0.000 1.006 13 L HN -0.013 8.067 8.230 -0.065 0.112 0.454 14 Y N -4.291 116.074 120.300 0.108 0.000 2.592 14 Y HA -0.039 4.553 4.550 0.070 0.000 0.334 14 Y C -1.578 174.468 175.900 0.244 0.000 1.136 14 Y CA -1.776 56.391 58.100 0.112 0.000 1.042 14 Y CB 3.005 41.438 38.460 -0.045 0.000 1.325 14 Y HN -0.759 7.516 8.280 0.099 0.064 0.457 15 D N -0.767 119.823 120.400 0.316 0.000 2.424 15 D HA -0.190 4.589 4.640 0.128 -0.062 0.244 15 D C -1.849 174.550 176.300 0.165 0.000 1.134 15 D CA 0.453 54.558 54.000 0.175 0.000 0.881 15 D CB 0.083 40.941 40.800 0.098 0.000 1.191 15 D HN -0.010 8.534 8.370 0.290 0.000 0.445 16 Y N 2.168 122.295 120.300 -0.289 0.000 2.609 16 Y HA 0.142 4.529 4.550 -0.271 0.000 0.342 16 Y C -2.188 173.442 175.900 -0.449 0.000 1.058 16 Y CA -0.881 56.936 58.100 -0.471 0.000 1.055 16 Y CB 4.631 42.556 38.460 -0.891 0.000 1.292 16 Y HN 0.065 8.217 8.280 -0.214 0.000 0.476 17 K N 2.108 122.048 120.400 -0.766 0.000 2.535 17 K HA 0.195 4.409 4.320 -0.176 0.000 0.251 17 K C -2.173 174.254 176.600 -0.287 0.000 0.942 17 K CA -1.476 54.590 56.287 -0.370 0.000 0.798 17 K CB 2.410 34.734 32.500 -0.293 0.000 1.267 17 K HN 0.303 7.440 8.250 -1.854 0.000 0.434 18 A N 5.458 128.291 122.820 0.021 0.000 2.484 18 A HA -0.014 4.470 4.320 0.274 0.000 0.268 18 A C -0.446 177.151 177.584 0.022 0.000 1.114 18 A CA 1.052 53.163 52.037 0.124 0.000 0.780 18 A CB -0.254 18.838 19.000 0.155 0.000 1.061 18 A HN 0.367 8.540 8.150 0.039 0.000 0.505 19 K N 2.509 122.919 120.400 0.016 0.000 2.618 19 K HA 0.002 4.308 4.320 -0.024 0.000 0.207 19 K C -1.559 175.045 176.600 0.007 0.000 1.058 19 K CA 0.028 56.305 56.287 -0.016 0.000 1.086 19 K CB 0.360 32.826 32.500 -0.057 0.000 0.827 19 K HN 0.428 8.721 8.250 0.071 0.000 0.481 20 R N -1.480 119.035 120.500 0.024 0.000 2.733 20 R HA 0.189 4.528 4.340 -0.002 0.000 0.272 20 R C -0.900 175.409 176.300 0.015 0.000 1.029 20 R CA -0.590 55.513 56.100 0.007 0.000 0.888 20 R CB 1.548 31.837 30.300 -0.019 0.000 1.251 20 R HN -0.676 7.547 8.270 0.046 0.075 0.464 21 S N -0.967 114.734 115.700 0.003 0.000 2.399 21 S HA -0.137 4.346 4.470 0.021 0.000 0.231 21 S C -0.331 174.286 174.600 0.028 0.000 1.022 21 S CA 2.046 60.254 58.200 0.014 0.000 0.983 21 S CB 0.236 63.438 63.200 0.004 0.000 0.803 21 S HN 0.265 8.568 8.310 -0.010 0.000 0.480 22 D N -0.010 120.399 120.400 0.015 0.000 2.458 22 D HA 0.234 4.926 4.640 0.088 0.000 0.258 22 D C -0.969 175.364 176.300 0.056 0.000 1.134 22 D CA -0.413 53.620 54.000 0.056 0.000 0.915 22 D CB -0.434 40.404 40.800 0.062 0.000 1.028 22 D HN -0.372 7.961 8.370 -0.020 0.025 0.508 23 E N 2.316 122.592 120.200 0.127 0.000 2.396 23 E HA 0.263 4.922 4.350 0.243 -0.163 0.280 23 E C -2.279 174.473 176.600 0.253 0.000 1.065 23 E CA -0.825 55.698 56.400 0.205 0.000 0.831 23 E CB 3.530 33.354 29.700 0.207 0.000 1.272 23 E HN -0.187 8.245 8.360 0.121 0.000 0.443 24 L N 0.950 122.384 121.223 0.351 0.000 2.334 24 L HA 0.347 4.858 4.340 0.286 0.000 0.273 24 L C -1.319 175.792 176.870 0.402 0.000 1.013 24 L CA -1.605 53.452 54.840 0.361 0.000 0.816 24 L CB 3.592 45.865 42.059 0.356 0.000 1.278 24 L HN -0.096 8.383 8.230 0.414 0.000 0.431 25 T N 4.755 119.513 114.554 0.341 0.000 2.824 25 T HA 0.360 4.755 4.350 0.075 0.000 0.280 25 T C -1.205 173.623 174.700 0.214 0.000 0.995 25 T CA -0.568 61.658 62.100 0.210 0.000 1.009 25 T CB 1.410 70.386 68.868 0.181 0.000 0.955 25 T HN 0.007 8.453 8.240 0.343 0.000 0.452 26 F N -0.845 119.060 119.950 -0.076 0.000 2.770 26 F HA 0.416 4.827 4.527 -0.194 0.000 0.313 26 F C -2.737 173.042 175.800 -0.036 0.000 1.154 26 F CA -1.700 56.125 58.000 -0.292 0.000 0.923 26 F CB 1.177 39.685 39.000 -0.820 0.000 1.301 26 F HN -0.358 7.676 8.300 -0.443 0.000 0.449 27 C N -2.966 116.428 119.300 0.158 0.000 2.595 27 C HA 0.387 4.881 4.460 0.058 0.000 0.338 27 C C -0.459 174.640 174.990 0.182 0.000 1.219 27 C CA -2.603 56.490 59.018 0.125 0.000 1.811 27 C CB 3.759 31.567 27.740 0.113 0.000 2.313 27 C HN 0.623 8.984 8.230 0.218 0.000 0.499 28 R N 1.753 122.338 120.500 0.142 0.000 2.488 28 R HA -0.474 4.053 4.340 0.124 -0.112 0.317 28 R C 0.311 176.653 176.300 0.069 0.000 0.941 28 R CA 1.394 57.556 56.100 0.104 0.000 1.076 28 R CB -1.642 28.700 30.300 0.070 0.000 0.917 28 R HN 0.325 8.668 8.270 0.122 0.000 0.407 29 G N 6.342 115.169 108.800 0.046 0.000 2.307 29 G HA2 -0.362 3.597 3.960 -0.002 0.000 0.210 29 G HA3 -0.362 3.620 3.960 0.037 0.000 0.210 29 G C -0.936 173.987 174.900 0.039 0.000 1.005 29 G CA -0.577 44.540 45.100 0.028 0.000 0.634 29 G HN 0.788 8.981 8.290 0.044 0.122 0.496 30 A N 1.121 123.986 122.820 0.075 0.000 2.552 30 A HA -0.094 4.319 4.320 0.155 0.000 0.241 30 A C -1.582 175.975 177.584 -0.043 0.000 1.103 30 A CA 1.464 53.550 52.037 0.081 0.000 0.789 30 A CB 0.973 20.006 19.000 0.055 0.000 1.050 30 A HN -0.089 8.056 8.150 0.112 0.072 0.515 31 L N -2.608 118.591 121.223 -0.040 0.000 2.422 31 L HA 0.963 5.403 4.340 -0.209 -0.226 0.264 31 L C -0.701 175.984 176.870 -0.308 0.000 0.984 31 L CA -1.786 52.947 54.840 -0.179 0.000 0.819 31 L CB 3.737 45.725 42.059 -0.119 0.000 1.330 31 L HN -0.216 8.095 8.230 0.135 0.000 0.410 32 I N 0.953 121.271 120.570 -0.419 0.000 2.418 32 I HA 0.394 4.464 4.170 -0.382 -0.130 0.287 32 I C -0.913 175.007 176.117 -0.328 0.000 1.008 32 I CA -1.460 59.577 61.300 -0.439 0.000 1.104 32 I CB 2.767 40.396 38.000 -0.619 0.000 1.264 32 I HN 0.834 8.837 8.210 -0.346 0.000 0.438 33 H N 6.251 125.301 119.070 -0.034 0.000 2.508 33 H HA 0.595 5.287 4.556 -0.014 -0.144 0.344 33 H C 0.472 175.800 175.328 -0.000 0.000 1.192 33 H CA -1.902 54.138 56.048 -0.014 0.000 1.290 33 H CB 1.409 31.166 29.762 -0.008 0.000 1.571 33 H HN -0.284 7.909 8.280 -0.350 -0.123 0.555 34 N N -4.669 114.116 118.700 0.142 0.000 2.746 34 N HA -0.425 4.588 4.740 0.052 -0.242 0.250 34 N C -1.170 174.389 175.510 0.082 0.000 1.055 34 N CA 1.283 54.381 53.050 0.080 0.000 0.699 34 N CB -1.990 36.540 38.487 0.073 0.000 0.919 34 N HN 0.188 8.659 8.380 0.152 0.000 0.548 35 V N -0.393 119.565 119.914 0.074 0.000 2.408 35 V HA 0.007 4.475 4.120 0.235 -0.208 0.267 35 V C 0.423 176.485 176.094 -0.054 0.000 1.047 35 V CA 0.226 62.587 62.300 0.101 0.000 0.937 35 V CB 0.708 32.605 31.823 0.124 0.000 0.999 35 V HN -0.721 7.504 8.190 0.058 0.000 0.472 36 S N 9.765 125.442 115.700 -0.039 0.000 2.921 36 S HA 0.112 4.491 4.470 -0.151 0.000 0.244 36 S C -0.976 173.413 174.600 -0.352 0.000 1.291 36 S CA -1.157 56.963 58.200 -0.133 0.000 1.010 36 S CB -0.075 63.113 63.200 -0.019 0.000 1.255 36 S HN 0.370 8.739 8.310 0.098 0.000 0.492 37 K N 6.450 126.440 120.400 -0.684 0.000 2.166 37 K HA -0.286 2.527 4.320 -2.511 0.000 0.258 37 K C -0.282 176.072 176.600 -0.409 0.000 1.207 37 K CA 1.005 56.623 56.287 -1.114 0.000 1.227 37 K CB -0.832 31.172 32.500 -0.826 0.000 0.872 37 K HN -0.070 7.845 8.250 -0.559 0.000 0.426 38 E N 4.218 124.340 120.200 -0.129 0.000 2.390 38 E HA 0.083 4.467 4.350 0.056 0.000 0.261 38 E C -0.082 176.620 176.600 0.170 0.000 1.076 38 E CA -1.700 54.779 56.400 0.132 0.000 0.905 38 E CB 0.288 30.159 29.700 0.284 0.000 0.984 38 E HN -0.398 7.878 8.360 -0.139 0.000 0.427 39 P HA -0.018 4.453 4.420 0.085 0.000 0.221 39 P C 0.024 177.387 177.300 0.104 0.000 1.150 39 P CA 0.886 64.042 63.100 0.093 0.000 0.800 39 P CB 0.263 32.000 31.700 0.061 0.000 0.787 40 G N -0.576 108.295 108.800 0.119 0.000 2.629 40 G HA2 -0.093 3.905 3.960 0.064 0.000 0.213 40 G HA3 -0.093 3.926 3.960 0.098 0.000 0.213 40 G C -0.666 174.274 174.900 0.066 0.000 1.425 40 G CA 0.472 45.626 45.100 0.090 0.000 0.929 40 G HN -0.049 8.294 8.290 0.137 0.029 0.527 41 G N -0.178 108.654 108.800 0.053 0.000 2.704 41 G HA2 0.074 3.932 3.960 -0.170 0.000 0.151 41 G HA3 0.074 3.857 3.960 -0.295 0.000 0.151 41 G C -1.861 172.865 174.900 -0.290 0.000 1.372 41 G CA -0.214 44.783 45.100 -0.171 0.000 0.765 41 G HN 0.097 8.466 8.290 0.131 0.000 0.680 42 W N 1.124 122.293 121.300 -0.218 0.000 2.293 42 W HA -0.126 4.389 4.660 -0.472 -0.138 0.342 42 W C -0.209 176.304 176.519 -0.009 0.000 1.274 42 W CA 0.802 57.991 57.345 -0.261 0.000 1.290 42 W CB 0.276 29.602 29.460 -0.223 0.000 1.176 42 W HN -0.232 7.937 8.180 -0.018 0.000 0.570 43 W N 0.035 121.176 121.300 -0.264 0.000 2.578 43 W HA 0.281 4.924 4.660 -0.029 0.000 0.364 43 W C -0.920 175.560 176.519 -0.064 0.000 1.144 43 W CA -2.978 54.208 57.345 -0.266 0.000 1.242 43 W CB 2.447 31.611 29.460 -0.494 0.000 1.382 43 W HN -0.296 7.539 8.180 -0.575 0.000 0.625 44 K N 0.291 120.903 120.400 0.352 0.000 2.307 44 K HA 0.381 4.835 4.320 0.223 0.000 0.263 44 K C -1.237 175.588 176.600 0.376 0.000 0.973 44 K CA -1.473 54.975 56.287 0.269 0.000 0.846 44 K CB 2.031 34.579 32.500 0.080 0.000 1.100 44 K HN 0.082 8.515 8.250 0.305 0.000 0.438 45 G N 3.548 112.574 108.800 0.378 0.000 2.645 45 G HA2 0.642 4.908 3.960 0.150 0.000 0.292 45 G HA3 0.642 4.692 3.960 0.151 0.000 0.292 45 G C -3.124 171.820 174.900 0.075 0.000 1.415 45 G CA -0.393 44.822 45.100 0.191 0.000 0.785 45 G HN -0.514 7.995 8.290 0.367 0.000 0.483 46 D N -2.619 117.796 120.400 0.025 0.000 2.342 46 D HA 0.734 5.462 4.640 0.059 -0.053 0.243 46 D C -2.412 173.919 176.300 0.051 0.000 1.019 46 D CA -2.294 51.731 54.000 0.041 0.000 0.864 46 D CB 3.277 44.106 40.800 0.049 0.000 1.315 46 D HN 0.062 8.440 8.370 0.014 0.000 0.468 47 Y N 2.042 122.297 120.300 -0.075 0.000 2.274 47 Y HA 0.220 4.695 4.550 -0.126 0.000 0.323 47 Y C -1.087 174.802 175.900 -0.018 0.000 1.171 47 Y CA 0.112 58.160 58.100 -0.086 0.000 1.163 47 Y CB 2.068 40.460 38.460 -0.113 0.000 1.183 47 Y HN 0.367 8.591 8.280 0.109 0.122 0.424 48 G N 7.277 115.809 108.800 -0.447 0.000 2.627 48 G HA2 -0.520 3.275 3.960 -0.275 0.000 0.312 48 G HA3 -0.520 3.132 3.960 -0.514 0.000 0.312 48 G C -0.405 174.412 174.900 -0.138 0.000 1.299 48 G CA 1.636 46.523 45.100 -0.356 0.000 0.989 48 G HN 0.193 8.248 8.290 -0.391 0.000 0.547 49 T N 0.704 115.203 114.554 -0.093 0.000 2.869 49 T HA -0.255 4.080 4.350 -0.025 0.000 0.270 49 T C 0.010 174.720 174.700 0.017 0.000 1.082 49 T CA 1.745 63.831 62.100 -0.022 0.000 1.123 49 T CB -0.007 68.860 68.868 -0.001 0.000 0.856 49 T HN -0.134 8.032 8.240 -0.124 0.000 0.499 50 R N 0.776 121.305 120.500 0.049 0.000 2.459 50 R HA 0.189 4.575 4.340 0.077 0.000 0.281 50 R C -1.470 174.872 176.300 0.071 0.000 1.050 50 R CA -1.562 54.594 56.100 0.094 0.000 1.055 50 R CB 0.919 31.331 30.300 0.188 0.000 1.045 50 R HN -0.010 8.228 8.270 0.034 0.053 0.495 51 I N 1.010 121.615 120.570 0.058 0.000 2.656 51 I HA 0.076 4.274 4.170 0.047 0.000 0.292 51 I C -1.066 175.069 176.117 0.029 0.000 1.144 51 I CA -1.920 59.405 61.300 0.041 0.000 1.038 51 I CB 3.266 41.279 38.000 0.023 0.000 1.244 51 I HN 0.112 8.357 8.210 0.058 0.000 0.420 52 Q N -0.662 119.155 119.800 0.029 0.000 2.406 52 Q HA -0.425 3.944 4.340 0.032 -0.009 0.339 52 Q C -0.958 175.009 176.000 -0.054 0.000 1.337 52 Q CA 1.197 56.999 55.803 -0.002 0.000 0.985 52 Q CB -2.154 26.566 28.738 -0.031 0.000 1.216 52 Q HN 0.295 8.547 8.270 0.041 0.043 0.415 53 Q N -2.776 117.044 119.800 0.034 0.000 2.316 53 Q HA 0.309 4.595 4.340 -0.091 0.000 0.264 53 Q C -0.216 175.903 176.000 0.197 0.000 0.987 53 Q CA -2.469 53.361 55.803 0.044 0.000 0.852 53 Q CB 2.105 30.921 28.738 0.129 0.000 1.287 53 Q HN -0.323 8.007 8.270 0.094 -0.004 0.448 54 Y N 2.790 123.224 120.300 0.224 0.000 2.788 54 Y HA 0.103 5.079 4.550 0.254 -0.274 0.341 54 Y C 0.073 176.235 175.900 0.437 0.000 1.258 54 Y CA 1.650 59.897 58.100 0.244 0.000 1.503 54 Y CB 0.287 38.748 38.460 0.002 0.000 1.325 54 Y HN 0.360 8.574 8.280 -0.110 0.000 0.614 55 F N -5.022 115.242 119.950 0.523 0.000 2.678 55 F HA 0.432 5.178 4.527 0.365 0.000 0.308 55 F C -2.828 173.052 175.800 0.133 0.000 1.118 55 F CA -3.261 54.937 58.000 0.330 0.000 0.959 55 F CB 1.585 40.662 39.000 0.128 0.000 1.305 55 F HN -0.360 8.071 8.300 0.219 0.000 0.443 56 P HA 0.187 4.083 4.420 -0.874 0.000 0.270 56 P C -0.462 176.657 177.300 -0.302 0.000 1.242 56 P CA 0.134 62.956 63.100 -0.463 0.000 0.768 56 P CB 0.557 31.961 31.700 -0.493 0.000 0.820 57 S N 4.896 120.182 115.700 -0.690 0.000 2.481 57 S HA -0.253 3.869 4.470 -0.581 0.000 0.231 57 S C 1.526 175.917 174.600 -0.348 0.000 0.996 57 S CA 2.815 60.542 58.200 -0.789 0.000 0.942 57 S CB -0.227 61.956 63.200 -1.694 0.000 0.768 57 S HN 0.561 8.325 8.310 -0.910 0.000 0.520 58 N N -0.374 118.203 118.700 -0.205 0.000 2.494 58 N HA -0.115 4.573 4.740 -0.086 0.000 0.182 58 N C -0.191 175.398 175.510 0.131 0.000 1.076 58 N CA 1.758 54.785 53.050 -0.037 0.000 0.908 58 N CB -0.112 38.356 38.487 -0.031 0.000 0.967 58 N HN 0.273 8.432 8.380 -0.289 0.047 0.449 59 Y N -3.351 116.978 120.300 0.048 0.000 2.555 59 Y HA 0.098 4.917 4.550 0.448 0.000 0.259 59 Y C -1.423 174.596 175.900 0.199 0.000 1.179 59 Y CA -0.846 57.409 58.100 0.258 0.000 1.230 59 Y CB 0.331 38.962 38.460 0.285 0.000 1.146 59 Y HN -0.518 7.751 8.280 0.281 0.179 0.526 60 V N -6.009 114.011 119.914 0.177 0.000 3.147 60 V HA 0.790 5.122 4.120 0.038 -0.189 0.306 60 V C -1.696 174.439 176.094 0.068 0.000 1.209 60 V CA -3.179 59.168 62.300 0.079 0.000 1.023 60 V CB 4.502 36.359 31.823 0.058 0.000 1.059 60 V HN -0.775 7.317 8.190 0.126 0.174 0.435 61 E N 0.496 120.728 120.200 0.054 0.000 2.293 61 E HA 0.413 4.830 4.350 0.111 0.000 0.270 61 E C -1.120 175.540 176.600 0.100 0.000 0.879 61 E CA -2.451 53.994 56.400 0.076 0.000 0.756 61 E CB 3.982 33.695 29.700 0.021 0.000 1.208 61 E HN 0.758 9.018 8.360 0.017 0.111 0.428 62 D N 2.344 122.827 120.400 0.138 0.000 2.417 62 D HA -0.051 4.824 4.640 0.125 -0.160 0.250 62 D C 0.435 176.772 176.300 0.061 0.000 1.166 62 D CA 0.563 54.631 54.000 0.112 0.000 0.881 62 D CB -0.034 40.830 40.800 0.108 0.000 1.164 62 D HN 0.272 8.737 8.370 0.160 0.000 0.467 63 I N -3.764 116.836 120.570 0.049 0.000 4.323 63 I HA 0.226 4.413 4.170 0.028 0.000 0.328 63 I C -0.059 176.077 176.117 0.031 0.000 1.310 63 I CA -0.667 60.653 61.300 0.034 0.000 1.186 63 I CB 0.667 38.685 38.000 0.029 0.000 1.130 63 I HN -0.172 8.072 8.210 0.056 0.000 0.411 64 S N 2.203 117.924 115.700 0.034 0.000 2.528 64 S HA -0.009 4.475 4.470 0.023 0.000 0.277 64 S C -0.140 174.467 174.600 0.013 0.000 1.297 64 S CA 1.426 59.641 58.200 0.024 0.000 1.052 64 S CB 0.347 63.562 63.200 0.025 0.000 0.917 64 S HN -0.666 7.669 8.310 0.042 0.000 0.492 65 G N 3.675 112.480 108.800 0.008 0.000 2.347 65 G HA2 -0.104 3.855 3.960 -0.001 0.000 0.321 65 G HA3 -0.104 3.859 3.960 0.005 0.000 0.321 65 G C -3.186 171.716 174.900 0.004 0.000 1.412 65 G CA -0.773 44.329 45.100 0.004 0.000 0.990 65 G HN -0.129 8.165 8.290 0.008 0.000 0.637 66 P HA 0.266 4.686 4.420 0.001 0.000 0.271 66 P C -1.048 176.254 177.300 0.003 0.000 1.233 66 P CA -0.146 62.955 63.100 0.001 0.000 0.764 66 P CB 0.795 32.495 31.700 -0.000 0.000 0.825 67 S N 3.450 119.152 115.700 0.003 0.000 2.460 67 S HA -0.075 4.398 4.470 0.005 0.000 0.226 67 S C 0.991 175.592 174.600 0.003 0.000 1.057 67 S CA 1.463 59.665 58.200 0.004 0.000 0.948 67 S CB 0.267 63.469 63.200 0.005 0.000 0.822 67 S HN 0.551 8.862 8.310 0.003 0.000 0.512 68 S N -0.199 115.503 115.700 0.002 0.000 2.811 68 S HA 0.207 4.678 4.470 0.002 0.000 0.237 68 S C 0.866 175.467 174.600 0.001 0.000 1.038 68 S CA 0.293 58.494 58.200 0.001 0.000 0.881 68 S CB 0.426 63.627 63.200 0.001 0.000 0.815 68 S HN -0.149 8.162 8.310 0.002 0.000 0.582 69 G N 0.000 108.800 108.800 0.000 0.000 5.446 69 G HA2 0.000 nan 3.960 nan 0.000 0.244 69 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 69 G CA 0.000 45.100 45.100 -0.001 0.000 0.502 69 G HN 0.000 8.290 8.290 -0.000 0.000 0.925