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 2l03_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLDcHVcAYN GDNcFNPMRc PAMVAYcMTT RTYYTPTRMK VSKScVPRcF DATA SEQUENCE ETVYDGYSKH ASTTSccQYD LcNG 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 M HA 0.000 4.447 4.480 -0.055 0.000 0.000 1 M C 0.000 176.255 176.300 -0.075 0.000 0.000 1 M CA 0.000 55.266 55.300 -0.057 0.000 0.000 1 M CB 0.000 32.572 32.600 -0.046 0.000 0.000 2 L N 3.482 124.654 121.223 -0.085 0.000 2.506 2 L HA 0.507 4.782 4.340 -0.110 0.000 0.257 2 L C -2.657 174.145 176.870 -0.112 0.000 0.964 2 L CA 0.362 55.137 54.840 -0.108 0.000 0.836 2 L CB 4.673 46.654 42.059 -0.130 0.000 1.384 2 L HN 0.066 8.251 8.230 -0.076 0.000 0.410 3 D N 3.606 123.920 120.400 -0.144 0.000 2.391 3 D HA 0.434 4.994 4.640 -0.133 0.000 0.245 3 D C -0.965 175.216 176.300 -0.199 0.000 1.069 3 D CA -0.379 53.524 54.000 -0.162 0.000 0.831 3 D CB 2.208 42.905 40.800 -0.172 0.000 1.204 3 D HN -0.275 8.246 8.370 -0.164 -0.249 0.503 4 c N 0.222 118.714 118.600 -0.181 0.000 3.154 4 c HA 0.346 4.799 4.570 -0.195 0.000 0.312 4 c C -1.026 172.942 174.090 -0.204 0.000 1.349 4 c CA -1.421 54.808 56.329 -0.167 0.000 1.518 4 c CB 4.798 47.266 42.510 -0.071 0.000 1.934 4 c HN 0.398 8.536 8.230 -0.153 0.000 0.462 5 H N 2.017 121.040 119.070 -0.078 0.000 2.864 5 H HA 0.314 4.944 4.556 -0.058 -0.109 0.281 5 H C -0.290 175.003 175.328 -0.059 0.000 1.093 5 H CA 0.361 56.361 56.048 -0.080 0.000 1.453 5 H CB -0.217 29.453 29.762 -0.152 0.000 1.462 5 H HN 0.377 9.042 8.280 0.045 -0.358 0.480 6 V N 7.030 126.971 119.914 0.045 0.000 2.311 6 V HA -0.012 4.205 4.120 0.030 -0.079 0.275 6 V C -0.586 175.534 176.094 0.043 0.000 1.022 6 V CA -0.466 61.852 62.300 0.031 0.000 0.830 6 V CB -1.074 30.753 31.823 0.007 0.000 1.012 6 V HN 0.668 8.869 8.190 0.018 0.000 0.452 7 c N 3.683 122.309 118.600 0.044 0.000 3.167 7 c HA 0.407 5.005 4.570 0.047 0.000 0.348 7 c C -2.916 171.206 174.090 0.054 0.000 1.394 7 c CA -1.212 55.147 56.329 0.050 0.000 1.204 7 c CB 3.223 45.769 42.510 0.061 0.000 1.467 7 c HN 0.511 8.661 8.230 0.038 0.103 0.446 8 A N -0.047 122.819 122.820 0.077 0.000 2.488 8 A HA 0.596 5.088 4.320 0.081 -0.123 0.295 8 A C -2.464 175.221 177.584 0.169 0.000 1.045 8 A CA -0.067 52.025 52.037 0.091 0.000 0.703 8 A CB 2.049 21.085 19.000 0.059 0.000 1.271 8 A HN 0.234 8.435 8.150 0.083 0.000 0.400 9 Y N 3.290 123.588 120.300 -0.004 0.000 2.571 9 Y HA 0.189 4.734 4.550 -0.008 0.000 0.341 9 Y C -2.256 173.631 175.900 -0.023 0.000 1.076 9 Y CA -1.280 56.815 58.100 -0.008 0.000 1.029 9 Y CB 3.997 42.460 38.460 0.005 0.000 1.308 9 Y HN 0.205 8.574 8.280 0.148 0.000 0.461 10 N N 2.790 120.952 118.700 -0.897 0.000 3.324 10 N HA 0.137 4.702 4.740 -0.380 -0.053 0.302 10 N C -1.041 174.012 175.510 -0.762 0.000 1.360 10 N CA -0.617 52.031 53.050 -0.670 0.000 1.190 10 N CB -1.425 36.753 38.487 -0.515 0.000 1.462 10 N HN 0.255 7.836 8.380 -1.332 0.000 0.532 11 G N 0.019 108.551 108.800 -0.446 0.000 2.791 11 G HA2 0.078 3.935 3.960 -0.171 0.000 0.158 11 G HA3 0.078 4.080 3.960 0.070 0.000 0.158 11 G C -1.665 173.248 174.900 0.022 0.000 1.193 11 G CA 0.161 45.187 45.100 -0.124 0.000 1.032 11 G HN -0.740 7.329 8.290 -0.267 0.060 0.557 12 D N 1.006 121.493 120.400 0.143 0.000 2.087 12 D HA -0.098 4.579 4.640 0.061 0.000 0.203 12 D C -0.644 175.729 176.300 0.123 0.000 0.976 12 D CA 1.688 55.756 54.000 0.114 0.000 0.865 12 D CB 0.788 41.669 40.800 0.135 0.000 1.005 12 D HN 0.087 8.593 8.370 0.227 0.000 0.449 13 N N -3.707 115.092 118.700 0.165 0.000 2.718 13 N HA -0.009 4.775 4.740 0.073 0.000 0.260 13 N C -1.678 173.883 175.510 0.085 0.000 1.089 13 N CA -0.759 52.337 53.050 0.077 0.000 1.021 13 N CB 0.920 39.389 38.487 -0.030 0.000 1.618 13 N HN -0.292 8.213 8.380 0.208 0.000 0.554 14 c N -0.437 118.189 118.600 0.043 0.000 2.563 14 c HA 0.274 4.900 4.570 0.094 0.000 0.358 14 c C -0.746 173.289 174.090 -0.093 0.000 1.336 14 c CA -1.496 54.863 56.329 0.049 0.000 2.454 14 c CB 0.164 42.711 42.510 0.062 0.000 2.448 14 c HN 0.312 8.577 8.230 0.058 0.000 0.670 15 F N 0.319 120.228 119.950 -0.067 0.000 2.539 15 F HA 0.128 4.562 4.527 -0.156 0.000 0.328 15 F C -1.249 174.624 175.800 0.121 0.000 1.148 15 F CA 0.043 58.022 58.000 -0.035 0.000 0.940 15 F CB 1.703 40.663 39.000 -0.067 0.000 1.194 15 F HN -0.058 8.380 8.300 0.230 0.000 0.438 16 N N 4.381 123.336 118.700 0.424 0.000 2.976 16 N HA 0.312 5.171 4.740 0.198 0.000 0.220 16 N C -3.294 172.286 175.510 0.118 0.000 1.428 16 N CA -1.488 51.702 53.050 0.233 0.000 0.748 16 N CB 2.106 40.665 38.487 0.120 0.000 1.484 16 N HN 0.060 8.841 8.380 0.668 0.000 0.578 17 P HA 0.102 4.296 4.420 -0.616 -0.144 0.270 17 P C -1.668 175.538 177.300 -0.156 0.000 1.242 17 P CA -0.045 62.852 63.100 -0.339 0.000 0.768 17 P CB -0.277 31.225 31.700 -0.330 0.000 0.820 18 M N 5.271 124.782 119.600 -0.149 0.000 2.326 18 M HA 0.345 4.779 4.480 -0.076 0.000 0.292 18 M C -1.716 174.529 176.300 -0.092 0.000 1.081 18 M CA -1.778 53.469 55.300 -0.088 0.000 0.919 18 M CB 4.499 37.070 32.600 -0.049 0.000 1.634 18 M HN 0.953 9.019 8.290 -0.191 0.110 0.451 19 R N 6.747 127.202 120.500 -0.075 0.000 2.442 19 R HA -0.030 4.380 4.340 -0.088 -0.122 0.291 19 R C -0.309 175.958 176.300 -0.055 0.000 1.069 19 R CA 0.429 56.487 56.100 -0.071 0.000 1.022 19 R CB -0.228 30.036 30.300 -0.059 0.000 0.976 19 R HN 0.111 8.341 8.270 -0.065 0.000 0.443 20 c N 8.371 126.938 118.600 -0.056 0.000 2.595 20 c HA 0.197 4.746 4.570 -0.034 0.000 0.384 20 c C -0.474 173.596 174.090 -0.033 0.000 1.289 20 c CA -1.831 54.473 56.329 -0.041 0.000 2.372 20 c CB -1.923 40.563 42.510 -0.041 0.000 2.593 20 c HN 0.274 8.464 8.230 -0.068 0.000 0.639 21 P HA -0.034 4.375 4.420 -0.019 0.000 0.275 21 P C -0.569 176.719 177.300 -0.019 0.000 1.270 21 P CA -0.534 62.555 63.100 -0.019 0.000 0.791 21 P CB 0.534 32.227 31.700 -0.012 0.000 1.089 22 A N -0.328 122.483 122.820 -0.015 0.000 2.958 22 A HA -0.045 4.264 4.320 -0.018 0.000 0.247 22 A C -0.771 176.807 177.584 -0.009 0.000 1.679 22 A CA 1.021 53.049 52.037 -0.014 0.000 1.345 22 A CB -1.671 17.322 19.000 -0.012 0.000 1.013 22 A HN 0.347 8.489 8.150 -0.013 0.000 0.641 23 M N -5.824 113.771 119.600 -0.009 0.000 1.681 23 M HA 0.142 4.622 4.480 0.001 0.000 0.257 23 M C -0.333 175.969 176.300 0.003 0.000 0.989 23 M CA 0.792 56.091 55.300 -0.001 0.000 0.992 23 M CB 1.813 34.413 32.600 0.001 0.000 1.904 23 M HN -0.040 8.148 8.290 -0.013 0.094 0.692 24 V N 1.905 121.818 119.914 -0.002 0.000 2.732 24 V HA -0.088 4.047 4.120 0.025 0.000 0.297 24 V C -0.846 175.240 176.094 -0.014 0.000 1.060 24 V CA 0.109 62.412 62.300 0.006 0.000 1.038 24 V CB 0.871 32.695 31.823 0.001 0.000 1.003 24 V HN -0.581 7.604 8.190 -0.008 0.000 0.481 25 A N 4.950 127.770 122.820 -0.000 0.000 2.579 25 A HA 0.205 4.440 4.320 -0.142 0.000 0.254 25 A C -1.951 175.444 177.584 -0.314 0.000 0.873 25 A CA -0.006 51.953 52.037 -0.130 0.000 1.106 25 A CB 1.224 20.144 19.000 -0.134 0.000 1.222 25 A HN 0.245 8.439 8.150 0.072 0.000 0.470 26 Y N -3.953 116.324 120.300 -0.039 0.000 2.592 26 Y HA 0.186 4.826 4.550 -0.026 -0.106 0.334 26 Y C -1.785 174.090 175.900 -0.043 0.000 1.136 26 Y CA -0.691 57.385 58.100 -0.040 0.000 1.042 26 Y CB 3.972 42.398 38.460 -0.057 0.000 1.325 26 Y HN -0.796 7.517 8.280 0.055 0.000 0.457 27 c N 0.716 119.408 118.600 0.154 0.000 2.341 27 c HA 0.509 5.106 4.570 0.044 0.000 0.338 27 c C -1.457 172.672 174.090 0.065 0.000 1.257 27 c CA -1.301 55.072 56.329 0.073 0.000 1.883 27 c CB 1.075 43.612 42.510 0.045 0.000 2.334 27 c HN 0.956 9.207 8.230 0.214 0.107 0.524 28 M N 3.349 122.968 119.600 0.031 0.000 2.456 28 M HA 0.830 5.468 4.480 0.010 -0.152 0.324 28 M C -1.912 174.398 176.300 0.018 0.000 1.124 28 M CA -1.173 54.134 55.300 0.013 0.000 0.959 28 M CB 4.254 36.848 32.600 -0.010 0.000 1.692 28 M HN 0.528 8.833 8.290 0.026 0.000 0.444 29 T N 8.870 123.435 114.554 0.019 0.000 3.170 29 T HA 0.646 5.206 4.350 0.020 -0.198 0.315 29 T C -1.249 173.470 174.700 0.033 0.000 0.967 29 T CA 0.094 62.207 62.100 0.022 0.000 1.024 29 T CB 2.305 71.183 68.868 0.017 0.000 1.018 29 T HN 0.601 8.851 8.240 0.016 0.000 0.449 30 T N 9.701 124.279 114.554 0.041 0.000 2.853 30 T HA 0.421 4.805 4.350 0.057 0.000 0.317 30 T C -1.112 173.635 174.700 0.077 0.000 1.059 30 T CA -0.517 61.617 62.100 0.057 0.000 0.954 30 T CB -0.142 68.761 68.868 0.058 0.000 0.994 30 T HN 1.114 9.274 8.240 0.036 0.101 0.479 31 R N 7.827 128.388 120.500 0.101 0.000 2.230 31 R HA 0.454 4.974 4.340 0.118 -0.108 0.337 31 R C -0.420 176.012 176.300 0.219 0.000 1.063 31 R CA -1.384 54.807 56.100 0.152 0.000 0.935 31 R CB -0.470 29.943 30.300 0.189 0.000 1.121 31 R HN -0.061 8.264 8.270 0.092 0.000 0.486 32 T N 6.613 121.277 114.554 0.183 0.000 2.902 32 T HA 0.383 4.951 4.350 0.184 -0.108 0.280 32 T C -0.794 174.055 174.700 0.249 0.000 0.992 32 T CA 0.032 62.246 62.100 0.190 0.000 1.015 32 T CB 2.052 70.998 68.868 0.130 0.000 1.044 32 T HN 0.426 8.744 8.240 0.131 0.000 0.520 33 Y N 0.918 121.201 120.300 -0.029 0.000 2.333 33 Y HA 0.155 4.753 4.550 0.080 0.000 0.324 33 Y C -1.088 174.773 175.900 -0.065 0.000 1.033 33 Y CA -0.100 58.000 58.100 0.000 0.000 1.224 33 Y CB 1.410 39.853 38.460 -0.028 0.000 1.120 33 Y HN 0.203 8.558 8.280 0.124 0.000 0.457 34 Y N 5.043 125.343 120.300 0.000 0.000 2.186 34 Y HA 0.036 4.588 4.550 0.004 0.000 0.286 34 Y C 0.547 176.448 175.900 0.001 0.000 1.109 34 Y CA 1.476 59.570 58.100 -0.009 0.000 1.099 34 Y CB 0.933 39.367 38.460 -0.043 0.000 1.030 34 Y HN 0.552 9.005 8.280 0.289 0.000 0.495 35 T N -3.598 111.054 114.554 0.165 0.000 2.930 35 T HA 0.490 4.893 4.350 0.087 0.000 0.290 35 T C -1.032 173.714 174.700 0.077 0.000 1.052 35 T CA -3.483 58.673 62.100 0.092 0.000 1.017 35 T CB 1.156 70.059 68.868 0.059 0.000 1.137 35 T HN -0.317 8.021 8.240 0.162 0.000 0.511 36 P HA 0.067 4.563 4.420 0.126 0.000 0.239 36 P C -0.473 176.856 177.300 0.048 0.000 1.184 36 P CA 1.287 64.436 63.100 0.080 0.000 0.760 36 P CB 0.003 31.741 31.700 0.063 0.000 0.884 37 T N -5.955 108.613 114.554 0.022 0.000 3.003 37 T HA 0.064 4.419 4.350 0.010 0.000 0.261 37 T C -0.083 174.600 174.700 -0.028 0.000 1.003 37 T CA -0.666 61.436 62.100 0.002 0.000 0.917 37 T CB 1.766 70.636 68.868 0.002 0.000 1.084 37 T HN -0.315 7.848 8.240 0.024 0.092 0.522 38 R N 0.513 120.986 120.500 -0.045 0.000 2.548 38 R HA 0.279 4.552 4.340 -0.112 0.000 0.280 38 R C -2.525 173.694 176.300 -0.135 0.000 1.061 38 R CA -0.346 55.696 56.100 -0.096 0.000 0.915 38 R CB 3.882 34.123 30.300 -0.099 0.000 1.210 38 R HN -0.373 7.756 8.270 -0.019 0.130 0.442 39 M N 0.064 119.532 119.600 -0.221 0.000 2.719 39 M HA 0.299 4.641 4.480 -0.230 0.000 0.291 39 M C -2.179 173.986 176.300 -0.225 0.000 1.264 39 M CA -0.938 54.172 55.300 -0.317 0.000 0.811 39 M CB 3.652 35.843 32.600 -0.681 0.000 1.756 39 M HN 0.220 8.383 8.290 -0.213 0.000 0.464 40 K N -2.199 118.117 120.400 -0.141 0.000 2.464 40 K HA 0.566 4.923 4.320 -0.150 -0.127 0.253 40 K C -2.181 174.411 176.600 -0.014 0.000 0.933 40 K CA -1.209 55.034 56.287 -0.073 0.000 0.801 40 K CB 4.367 36.879 32.500 0.019 0.000 1.271 40 K HN -0.013 8.145 8.250 -0.154 0.000 0.430 41 V N 1.986 121.901 119.914 0.002 0.000 3.007 41 V HA 0.640 4.953 4.120 0.055 -0.161 0.311 41 V C -2.489 173.632 176.094 0.046 0.000 1.120 41 V CA -2.872 59.451 62.300 0.040 0.000 0.980 41 V CB 3.462 35.312 31.823 0.045 0.000 1.033 41 V HN 0.747 8.924 8.190 -0.021 0.000 0.429 42 S N 5.108 120.834 115.700 0.044 0.000 2.572 42 S HA 0.614 5.240 4.470 0.042 -0.130 0.274 42 S C -1.681 172.936 174.600 0.029 0.000 1.150 42 S CA -0.842 57.382 58.200 0.040 0.000 0.944 42 S CB 2.435 65.660 63.200 0.043 0.000 1.071 42 S HN 0.166 8.504 8.310 0.046 0.000 0.479 43 K N 4.000 124.415 120.400 0.024 0.000 2.464 43 K HA 0.963 5.480 4.320 0.019 -0.186 0.253 43 K C -0.880 175.734 176.600 0.023 0.000 0.933 43 K CA -0.881 55.418 56.287 0.020 0.000 0.801 43 K CB 4.372 36.878 32.500 0.010 0.000 1.271 43 K HN 0.869 9.137 8.250 0.029 0.000 0.430 44 S N -0.656 115.055 115.700 0.018 0.000 2.655 44 S HA 0.256 4.733 4.470 0.012 0.000 0.266 44 S C -2.259 172.345 174.600 0.007 0.000 1.149 44 S CA -0.860 57.347 58.200 0.012 0.000 0.818 44 S CB 1.767 64.974 63.200 0.011 0.000 1.130 44 S HN 0.243 8.564 8.310 0.018 0.000 0.476 45 c N 1.668 120.269 118.600 0.001 0.000 2.273 45 c HA 0.542 5.228 4.570 0.006 -0.113 0.328 45 c C -0.316 173.776 174.090 0.004 0.000 1.275 45 c CA -0.688 55.641 56.329 0.000 0.000 1.704 45 c CB -0.679 41.823 42.510 -0.012 0.000 2.326 45 c HN 0.253 8.482 8.230 -0.000 0.000 0.517 46 V N 1.182 121.104 119.914 0.013 0.000 3.007 46 V HA 0.672 4.790 4.120 -0.004 0.000 0.311 46 V C -2.276 173.836 176.094 0.029 0.000 1.120 46 V CA -4.110 58.190 62.300 0.000 0.000 0.980 46 V CB 2.440 34.241 31.823 -0.036 0.000 1.033 46 V HN 0.288 8.496 8.190 0.030 0.000 0.429 47 P HA -0.027 4.453 4.420 0.100 0.000 0.216 47 P C -0.817 176.486 177.300 0.005 0.000 1.153 47 P CA 1.522 64.649 63.100 0.045 0.000 0.844 47 P CB 0.521 32.228 31.700 0.012 0.000 0.787 48 R N -1.992 118.410 120.500 -0.163 0.000 2.532 48 R HA 0.225 4.289 4.340 -0.461 0.000 0.297 48 R C -1.402 174.533 176.300 -0.607 0.000 0.984 48 R CA -0.791 55.061 56.100 -0.414 0.000 0.884 48 R CB 1.795 31.852 30.300 -0.406 0.000 1.182 48 R HN -0.504 7.679 8.270 -0.145 0.000 0.442 49 c N 4.258 122.455 118.600 -0.671 0.000 2.396 49 c HA 0.237 4.481 4.570 -0.544 0.000 0.321 49 c C -1.378 172.380 174.090 -0.554 0.000 1.233 49 c CA -0.443 55.559 56.329 -0.546 0.000 1.440 49 c CB 0.288 42.648 42.510 -0.249 0.000 2.110 49 c HN 0.341 8.160 8.230 -0.686 0.000 0.473 50 F N 5.103 125.003 119.950 -0.083 0.000 2.432 50 F HA 0.183 4.652 4.527 -0.098 0.000 0.329 50 F C -0.545 175.211 175.800 -0.074 0.000 1.076 50 F CA -1.992 55.958 58.000 -0.083 0.000 1.018 50 F CB 1.766 40.723 39.000 -0.073 0.000 1.201 50 F HN 0.125 8.224 8.300 -0.335 0.000 0.489 51 E N 0.974 121.249 120.200 0.125 0.000 2.194 51 E HA 0.140 4.669 4.350 0.018 -0.169 0.284 51 E C 0.153 176.735 176.600 -0.031 0.000 1.035 51 E CA -0.964 55.453 56.400 0.027 0.000 0.836 51 E CB 0.384 30.088 29.700 0.007 0.000 1.070 51 E HN 0.132 8.587 8.360 0.158 0.000 0.401 52 T N 3.706 118.218 114.554 -0.070 0.000 2.739 52 T HA 0.115 4.311 4.350 -0.257 0.000 0.298 52 T C -0.199 174.322 174.700 -0.299 0.000 0.929 52 T CA -0.280 61.694 62.100 -0.210 0.000 1.014 52 T CB -0.132 68.645 68.868 -0.152 0.000 0.914 52 T HN 0.213 8.433 8.240 -0.035 0.000 0.509 53 V N 3.838 123.517 119.914 -0.392 0.000 2.483 53 V HA 0.302 4.324 4.120 -0.164 0.000 0.295 53 V C -1.539 174.308 176.094 -0.411 0.000 1.035 53 V CA -0.991 61.141 62.300 -0.280 0.000 0.896 53 V CB 1.214 32.953 31.823 -0.140 0.000 0.986 53 V HN -0.135 7.818 8.190 -0.394 0.000 0.447 54 Y N 4.870 125.193 120.300 0.039 0.000 2.330 54 Y HA 0.172 4.748 4.550 0.043 0.000 0.324 54 Y C -1.457 174.456 175.900 0.023 0.000 1.093 54 Y CA -0.576 57.557 58.100 0.054 0.000 1.103 54 Y CB 2.225 40.742 38.460 0.094 0.000 1.183 54 Y HN 0.145 8.458 8.280 0.055 0.000 0.433 55 D N 1.295 121.792 120.400 0.162 0.000 2.881 55 D HA 0.087 4.657 4.640 -0.117 0.000 0.238 55 D C -0.935 175.366 176.300 0.002 0.000 1.368 55 D CA -0.022 53.972 54.000 -0.010 0.000 0.871 55 D CB 0.173 40.942 40.800 -0.052 0.000 1.516 55 D HN -0.044 8.456 8.370 0.217 0.000 0.544 56 G N 0.210 109.014 108.800 0.007 0.000 4.339 56 G HA2 -0.116 3.803 3.960 -0.067 0.000 0.163 56 G HA3 -0.116 3.933 3.960 0.149 0.000 0.163 56 G C -1.106 173.723 174.900 -0.118 0.000 1.118 56 G CA 1.395 46.502 45.100 0.012 0.000 1.022 56 G HN 0.251 8.548 8.290 0.012 0.000 0.337 57 Y N 0.483 120.785 120.300 0.002 0.000 2.640 57 Y HA 0.316 4.860 4.550 -0.009 0.000 0.274 57 Y C -0.224 175.648 175.900 -0.047 0.000 1.164 57 Y CA -0.763 57.328 58.100 -0.015 0.000 1.189 57 Y CB 1.342 39.792 38.460 -0.016 0.000 1.333 57 Y HN -0.023 8.400 8.280 0.238 0.000 0.494 58 S N 1.938 117.674 115.700 0.060 0.000 2.608 58 S HA 0.065 4.451 4.470 -0.139 0.000 0.261 58 S C -0.537 173.941 174.600 -0.203 0.000 1.314 58 S CA -0.117 57.974 58.200 -0.182 0.000 0.992 58 S CB 0.570 63.476 63.200 -0.490 0.000 0.935 58 S HN -0.421 7.962 8.310 0.123 0.000 0.564 59 K N 0.001 120.201 120.400 -0.333 0.000 2.379 59 K HA -0.077 4.181 4.320 -0.104 0.000 0.284 59 K C -0.514 176.003 176.600 -0.137 0.000 1.044 59 K CA 0.766 56.925 56.287 -0.214 0.000 0.974 59 K CB 0.078 32.444 32.500 -0.224 0.000 0.962 59 K HN 0.197 8.194 8.250 -0.422 0.000 0.474 60 H N 1.651 120.701 119.070 -0.032 0.000 2.488 60 H HA 0.085 4.799 4.556 0.264 0.000 0.294 60 H C -1.082 174.270 175.328 0.040 0.000 1.088 60 H CA -0.517 55.588 56.048 0.096 0.000 1.086 60 H CB -0.898 28.912 29.762 0.080 0.000 1.569 60 H HN 0.339 8.559 8.280 -0.101 0.000 0.548 61 A N 0.351 123.035 122.820 -0.226 0.000 2.327 61 A HA 0.156 4.322 4.320 -0.258 0.000 0.228 61 A C -1.655 175.921 177.584 -0.014 0.000 1.275 61 A CA 0.505 52.430 52.037 -0.187 0.000 0.875 61 A CB 0.472 19.354 19.000 -0.196 0.000 0.925 61 A HN -0.031 7.915 8.150 -0.196 0.087 0.493 62 S N -2.699 113.035 115.700 0.057 0.000 2.541 62 S HA 0.630 5.352 4.470 0.122 -0.179 0.280 62 S C -1.467 173.197 174.600 0.107 0.000 1.112 62 S CA -0.941 57.323 58.200 0.106 0.000 0.925 62 S CB 3.565 66.835 63.200 0.116 0.000 1.067 62 S HN -0.669 7.592 8.310 0.096 0.106 0.479 63 T N 1.430 116.034 114.554 0.083 0.000 3.050 63 T HA 0.474 4.842 4.350 0.031 0.000 0.310 63 T C -0.751 173.977 174.700 0.047 0.000 0.978 63 T CA -1.122 61.007 62.100 0.048 0.000 1.013 63 T CB 1.338 70.224 68.868 0.030 0.000 1.000 63 T HN 0.248 8.550 8.240 0.104 0.000 0.447 64 T N 10.390 124.961 114.554 0.028 0.000 2.771 64 T HA 0.538 5.131 4.350 0.038 -0.221 0.291 64 T C -0.441 174.270 174.700 0.019 0.000 0.954 64 T CA 0.359 62.475 62.100 0.027 0.000 1.045 64 T CB 0.953 69.835 68.868 0.023 0.000 0.917 64 T HN 0.819 9.065 8.240 0.009 0.000 0.484 65 S N 6.901 122.615 115.700 0.023 0.000 2.549 65 S HA 0.599 5.409 4.470 0.020 -0.328 0.297 65 S C -1.353 173.260 174.600 0.022 0.000 1.115 65 S CA -1.185 57.030 58.200 0.024 0.000 1.059 65 S CB 2.307 65.527 63.200 0.033 0.000 1.046 65 S HN 0.798 9.015 8.310 0.028 0.110 0.506 66 c N 0.609 119.224 118.600 0.027 0.000 2.698 66 c HA 1.009 5.845 4.570 0.044 -0.239 0.309 66 c C -0.121 174.027 174.090 0.097 0.000 1.186 66 c CA -1.447 54.903 56.329 0.035 0.000 1.474 66 c CB 2.837 45.321 42.510 -0.043 0.000 2.020 66 c HN -0.113 8.268 8.230 0.029 -0.134 0.474 67 c N 0.075 118.780 118.600 0.174 0.000 3.320 67 c HA 0.521 5.224 4.570 0.223 0.000 0.335 67 c C -1.683 172.564 174.090 0.261 0.000 1.430 67 c CA -0.833 55.626 56.329 0.216 0.000 1.271 67 c CB 2.926 45.534 42.510 0.164 0.000 1.609 67 c HN 0.740 9.078 8.230 0.181 0.000 0.457 68 Q N -1.346 118.547 119.800 0.154 0.000 2.118 68 Q HA 0.080 4.319 4.340 -0.170 0.000 0.219 68 Q C -2.051 173.955 176.000 0.009 0.000 0.794 68 Q CA -0.352 55.405 55.803 -0.075 0.000 1.035 68 Q CB 1.299 29.857 28.738 -0.299 0.000 1.177 68 Q HN 0.377 8.753 8.270 0.177 0.000 0.478 69 Y N -0.099 120.185 120.300 -0.027 0.000 2.352 69 Y HA 0.035 4.563 4.550 -0.036 0.000 0.326 69 Y C -1.423 174.466 175.900 -0.017 0.000 1.166 69 Y CA -1.399 56.689 58.100 -0.020 0.000 1.182 69 Y CB 1.365 39.828 38.460 0.005 0.000 1.216 69 Y HN -0.919 7.487 8.280 0.211 0.000 0.474 70 D N 5.412 125.315 120.400 -0.829 0.000 2.493 70 D HA -0.064 4.524 4.640 -0.422 -0.201 0.240 70 D C 0.196 175.945 176.300 -0.918 0.000 1.142 70 D CA 2.231 55.785 54.000 -0.744 0.000 0.872 70 D CB -0.034 40.456 40.800 -0.517 0.000 1.173 70 D HN 0.113 8.161 8.370 -0.536 0.000 0.467 71 L N -3.577 117.386 121.223 -0.433 0.000 3.839 71 L HA -0.509 3.735 4.340 -0.160 0.000 0.416 71 L C 1.571 178.414 176.870 -0.044 0.000 1.195 71 L CA 0.690 55.410 54.840 -0.199 0.000 0.946 71 L CB -3.193 38.797 42.059 -0.115 0.000 1.891 71 L HN 0.857 8.760 8.230 -0.351 0.116 0.963 72 c N -2.376 116.178 118.600 -0.076 0.000 2.432 72 c HA -0.167 4.657 4.570 0.424 0.000 0.280 72 c C 0.975 175.153 174.090 0.147 0.000 1.353 72 c CA 1.435 57.881 56.329 0.195 0.000 1.766 72 c CB -0.912 41.745 42.510 0.245 0.000 1.924 72 c HN 0.070 8.166 8.230 -0.183 0.024 0.509 73 N N 0.519 119.284 118.700 0.107 0.000 2.346 73 N HA 0.046 4.801 4.740 0.025 0.000 0.225 73 N C 0.127 175.577 175.510 -0.100 0.000 1.144 73 N CA -1.354 51.718 53.050 0.037 0.000 0.837 73 N CB -1.423 37.084 38.487 0.033 0.000 1.069 73 N HN 0.100 8.520 8.380 0.107 0.025 0.487 74 G N 0.000 108.771 108.800 -0.048 0.000 0.000 74 G HA2 0.000 nan 3.960 nan 0.000 0.000 74 G HA3 0.000 3.936 3.960 -0.039 0.000 0.000 74 G CA 0.000 44.842 45.100 -0.430 0.000 0.000 74 G HN 0.000 8.171 8.290 0.106 0.183 0.000