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 2dk4_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGTSS NPVLELELAE EKLPMTLSRQ EVIRRLRERG EPIRLFGETD DATA SEQUENCE YDAFQRLRKI EILTPEVNKG SGPSSG 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 0.004 0.000 0.000 1 G C 0.000 174.903 174.900 0.005 0.000 0.000 1 G CA 0.000 45.102 45.100 0.004 0.000 0.000 2 S N 1.016 116.719 115.700 0.005 0.000 2.651 2 S HA 0.311 4.785 4.470 0.006 0.000 0.279 2 S C -0.650 173.954 174.600 0.006 0.000 1.148 2 S CA 0.320 58.523 58.200 0.005 0.000 0.837 2 S CB 1.783 64.986 63.200 0.005 0.000 1.138 2 S HN -0.389 7.923 8.310 0.004 0.000 0.478 3 S N 0.341 116.045 115.700 0.007 0.000 3.916 3 S HA 0.300 4.774 4.470 0.006 0.000 0.231 3 S C -0.304 174.300 174.600 0.007 0.000 1.161 3 S CA 1.044 59.248 58.200 0.007 0.000 0.938 3 S CB 0.865 64.070 63.200 0.008 0.000 1.170 3 S HN 0.478 8.792 8.310 0.007 0.000 0.508 4 G N 1.310 110.115 108.800 0.008 0.000 2.702 4 G HA2 0.181 4.145 3.960 0.007 0.000 0.296 4 G HA3 0.181 4.146 3.960 0.009 0.000 0.296 4 G C -2.205 172.700 174.900 0.009 0.000 1.463 4 G CA 0.377 45.482 45.100 0.008 0.000 0.890 4 G HN -0.561 7.735 8.290 0.009 0.000 0.534 5 S N 1.270 116.974 115.700 0.008 0.000 2.356 5 S HA 0.439 4.915 4.470 0.009 0.000 0.171 5 S C -0.703 173.901 174.600 0.007 0.000 1.399 5 S CA 0.773 58.978 58.200 0.008 0.000 1.225 5 S CB 1.195 64.399 63.200 0.007 0.000 1.271 5 S HN 0.010 8.324 8.310 0.007 0.000 0.427 6 S N 2.187 117.891 115.700 0.007 0.000 4.257 6 S HA 0.186 4.659 4.470 0.005 0.000 0.208 6 S C -0.592 174.012 174.600 0.006 0.000 1.152 6 S CA 0.789 58.992 58.200 0.006 0.000 1.110 6 S CB 0.819 64.022 63.200 0.005 0.000 1.434 6 S HN 0.125 8.440 8.310 0.008 0.000 0.509 7 G N 1.685 110.489 108.800 0.008 0.000 2.674 7 G HA2 -0.006 3.960 3.960 0.010 0.000 0.686 7 G HA3 -0.006 3.958 3.960 0.007 0.000 0.686 7 G C -1.445 173.459 174.900 0.007 0.000 1.195 7 G CA -0.064 45.041 45.100 0.008 0.000 0.776 7 G HN 0.020 8.315 8.290 0.008 0.000 0.654 8 T N 0.971 115.529 114.554 0.007 0.000 3.631 8 T HA 0.074 4.426 4.350 0.004 0.000 0.264 8 T C -0.513 174.189 174.700 0.004 0.000 0.974 8 T CA -0.030 62.073 62.100 0.005 0.000 1.143 8 T CB 0.787 69.659 68.868 0.007 0.000 1.149 8 T HN -0.131 8.114 8.240 0.009 0.000 0.410 9 S N 1.916 117.620 115.700 0.006 0.000 3.488 9 S HA -0.092 4.381 4.470 0.006 0.000 0.492 9 S C -1.640 172.959 174.600 -0.001 0.000 0.779 9 S CA 0.593 58.795 58.200 0.003 0.000 1.378 9 S CB 0.095 63.295 63.200 -0.001 0.000 0.924 9 S HN -0.195 8.121 8.310 0.009 0.000 0.719 10 S N 0.981 116.682 115.700 0.002 0.000 2.595 10 S HA 0.050 4.518 4.470 -0.003 0.000 0.270 10 S C -1.568 173.034 174.600 0.004 0.000 1.145 10 S CA -0.666 57.534 58.200 0.001 0.000 0.825 10 S CB 0.959 64.159 63.200 0.001 0.000 1.107 10 S HN -0.406 7.907 8.310 0.006 0.000 0.461 11 N N 2.609 121.310 118.700 0.003 0.000 2.219 11 N HA -0.018 4.727 4.740 0.007 0.000 0.263 11 N C -0.520 174.995 175.510 0.009 0.000 1.269 11 N CA 0.283 53.337 53.050 0.006 0.000 0.831 11 N CB -0.195 38.295 38.487 0.005 0.000 1.059 11 N HN 0.098 8.478 8.380 0.000 0.000 0.475 12 P HA 0.008 4.436 4.420 0.013 0.000 0.218 12 P C 0.125 177.432 177.300 0.011 0.000 1.152 12 P CA 0.597 63.706 63.100 0.014 0.000 0.826 12 P CB 0.539 32.251 31.700 0.019 0.000 0.790 13 V N -2.952 116.969 119.914 0.011 0.000 5.043 13 V HA -0.363 3.762 4.120 0.010 0.000 0.267 13 V C -2.042 174.057 176.094 0.009 0.000 0.597 13 V CA 0.449 62.754 62.300 0.009 0.000 0.703 13 V CB -0.112 31.716 31.823 0.007 0.000 0.558 13 V HN -0.168 8.029 8.190 0.013 0.000 1.038 14 L N -0.266 120.963 121.223 0.010 0.000 2.641 14 L HA 0.218 4.562 4.340 0.008 0.000 0.261 14 L C -0.394 176.482 176.870 0.010 0.000 0.926 14 L CA 0.164 55.010 54.840 0.009 0.000 0.917 14 L CB 1.285 43.349 42.059 0.008 0.000 1.361 14 L HN -0.621 7.615 8.230 0.012 0.001 0.417 15 E N 1.656 121.861 120.200 0.008 0.000 8.710 15 E HA -0.251 4.103 4.350 0.006 0.000 0.468 15 E C -1.840 174.765 176.600 0.009 0.000 1.162 15 E CA 0.543 56.948 56.400 0.008 0.000 2.026 15 E CB 0.432 30.137 29.700 0.008 0.000 1.008 15 E HN 0.254 8.618 8.360 0.007 0.000 0.263 16 L N 2.404 123.631 121.223 0.007 0.000 2.555 16 L HA 0.213 4.560 4.340 0.011 0.000 0.264 16 L C -1.199 175.674 176.870 0.005 0.000 0.972 16 L CA 0.029 54.874 54.840 0.008 0.000 0.876 16 L CB 0.761 42.824 42.059 0.007 0.000 1.216 16 L HN 0.138 8.371 8.230 0.005 0.000 0.415 17 E N 0.793 120.996 120.200 0.005 0.000 7.535 17 E HA -0.301 4.049 4.350 -0.001 0.000 0.448 17 E C -1.814 174.785 176.600 -0.002 0.000 0.360 17 E CA 0.887 57.287 56.400 -0.000 0.000 0.661 17 E CB -0.080 29.619 29.700 -0.003 0.000 0.961 17 E HN 0.083 8.449 8.360 0.009 0.000 0.270 18 L N 1.231 122.451 121.223 -0.005 0.000 2.983 18 L HA 0.120 4.456 4.340 -0.007 0.000 0.298 18 L C -0.965 175.899 176.870 -0.010 0.000 0.892 18 L CA -0.024 54.813 54.840 -0.006 0.000 1.067 18 L CB 2.225 44.283 42.059 -0.002 0.000 1.649 18 L HN 0.018 8.243 8.230 -0.008 0.000 0.349 19 A N -0.509 122.306 122.820 -0.008 0.000 3.105 19 A HA 0.246 4.557 4.320 -0.016 0.000 0.272 19 A C -1.348 176.232 177.584 -0.007 0.000 1.466 19 A CA -0.186 51.845 52.037 -0.010 0.000 1.101 19 A CB -0.956 18.038 19.000 -0.009 0.000 1.065 19 A HN 0.069 8.216 8.150 -0.005 0.000 0.643 20 E N -0.950 119.246 120.200 -0.006 0.000 2.460 20 E HA 0.165 4.516 4.350 0.001 0.000 0.249 20 E C -0.683 175.918 176.600 0.003 0.000 0.962 20 E CA 0.371 56.772 56.400 0.001 0.000 0.787 20 E CB 1.533 31.238 29.700 0.007 0.000 1.341 20 E HN -0.573 7.698 8.360 -0.007 0.085 0.407 21 E N 0.880 121.078 120.200 -0.003 0.000 2.538 21 E HA 0.066 4.417 4.350 0.002 0.000 0.207 21 E C 0.035 176.649 176.600 0.025 0.000 1.002 21 E CA -0.285 56.112 56.400 -0.005 0.000 0.952 21 E CB 0.063 29.735 29.700 -0.048 0.000 1.031 21 E HN 0.237 8.594 8.360 -0.005 0.000 0.476 22 K N -0.561 119.856 120.400 0.028 0.000 2.293 22 K HA -0.174 4.170 4.320 0.040 0.000 0.248 22 K C -0.911 175.727 176.600 0.064 0.000 1.094 22 K CA 0.568 56.880 56.287 0.040 0.000 0.824 22 K CB 0.351 32.868 32.500 0.029 0.000 1.106 22 K HN -0.508 7.697 8.250 0.019 0.056 0.514 23 L N -4.664 116.595 121.223 0.060 0.000 0.592 23 L HA -0.315 4.057 4.340 0.053 0.000 0.356 23 L C -1.933 174.997 176.870 0.100 0.000 0.995 23 L CA 0.360 55.239 54.840 0.065 0.000 1.223 23 L CB -0.898 41.194 42.059 0.055 0.000 0.013 23 L HN 0.110 8.369 8.230 0.048 0.000 0.094 24 P HA 0.141 4.647 4.420 0.144 0.000 0.302 24 P C -1.060 176.284 177.300 0.073 0.000 1.301 24 P CA -0.861 62.294 63.100 0.093 0.000 0.745 24 P CB 0.794 32.519 31.700 0.042 0.000 1.331 25 M N -0.399 119.150 119.600 -0.085 0.000 2.751 25 M HA -0.210 3.732 4.480 -0.897 0.000 0.374 25 M C 0.251 176.418 176.300 -0.223 0.000 1.801 25 M CA 1.839 56.839 55.300 -0.500 0.000 1.188 25 M CB -0.145 32.072 32.600 -0.639 0.000 2.134 25 M HN 0.050 8.304 8.290 -0.059 0.000 0.470 26 T N 3.876 118.417 114.554 -0.022 0.000 3.010 26 T HA -0.023 4.329 4.350 0.002 0.000 0.252 26 T C -0.435 174.289 174.700 0.040 0.000 1.047 26 T CA 0.590 62.716 62.100 0.044 0.000 1.140 26 T CB 0.552 69.489 68.868 0.114 0.000 0.885 26 T HN -0.101 8.258 8.240 0.197 0.000 0.464 27 L N 1.473 122.768 121.223 0.120 0.000 2.280 27 L HA 0.194 4.573 4.340 0.066 0.000 0.287 27 L C -0.720 176.165 176.870 0.025 0.000 1.023 27 L CA -1.380 53.531 54.840 0.120 0.000 0.819 27 L CB 0.999 43.187 42.059 0.216 0.000 1.212 27 L HN -0.614 7.799 8.230 0.306 0.000 0.420 28 S N 1.146 116.840 115.700 -0.011 0.000 2.608 28 S HA 0.055 4.459 4.470 -0.110 0.000 0.261 28 S C 1.464 176.079 174.600 0.024 0.000 1.314 28 S CA 0.273 58.451 58.200 -0.036 0.000 0.992 28 S CB 1.588 64.771 63.200 -0.029 0.000 0.935 28 S HN 0.222 8.533 8.310 0.002 0.000 0.564 29 R N 2.016 122.527 120.500 0.019 0.000 2.162 29 R HA -0.512 3.875 4.340 0.078 0.000 0.245 29 R C 2.433 178.761 176.300 0.047 0.000 1.129 29 R CA 3.800 59.928 56.100 0.047 0.000 0.940 29 R CB -1.321 28.998 30.300 0.033 0.000 0.875 29 R HN 0.696 8.962 8.270 -0.007 0.000 0.437 30 Q N -0.700 119.118 119.800 0.030 0.000 2.061 30 Q HA -0.281 4.076 4.340 0.027 0.000 0.204 30 Q C 2.361 178.382 176.000 0.034 0.000 0.984 30 Q CA 3.604 59.423 55.803 0.027 0.000 0.846 30 Q CB -0.645 28.104 28.738 0.017 0.000 0.902 30 Q HN 0.281 8.562 8.270 0.020 0.000 0.421 31 E N -1.679 118.544 120.200 0.038 0.000 2.265 31 E HA -0.226 4.146 4.350 0.036 0.000 0.196 31 E C 2.238 178.876 176.600 0.064 0.000 0.996 31 E CA 2.788 59.216 56.400 0.047 0.000 0.832 31 E CB -0.905 28.825 29.700 0.050 0.000 0.756 31 E HN 0.351 8.653 8.360 0.032 0.078 0.491 32 V N -1.057 118.906 119.914 0.082 0.000 2.825 32 V HA -0.249 3.919 4.120 0.081 0.000 0.246 32 V C 1.252 177.378 176.094 0.053 0.000 1.068 32 V CA 3.034 65.387 62.300 0.089 0.000 1.088 32 V CB 0.133 32.045 31.823 0.149 0.000 0.733 32 V HN 0.258 8.329 8.190 0.080 0.167 0.468 33 I N 1.393 121.991 120.570 0.047 0.000 2.286 33 I HA -0.546 3.644 4.170 0.033 0.000 0.245 33 I C 1.461 177.593 176.117 0.026 0.000 1.104 33 I CA 4.600 65.920 61.300 0.034 0.000 1.397 33 I CB -0.319 37.700 38.000 0.032 0.000 1.072 33 I HN 0.672 8.696 8.210 0.050 0.217 0.417 34 R N -0.706 119.809 120.500 0.026 0.000 2.122 34 R HA -0.469 3.882 4.340 0.017 0.000 0.236 34 R C 1.782 178.092 176.300 0.016 0.000 1.129 34 R CA 4.260 60.372 56.100 0.020 0.000 0.925 34 R CB -0.505 29.807 30.300 0.020 0.000 0.850 34 R HN 0.541 8.715 8.270 0.029 0.113 0.431 35 R N -1.398 119.113 120.500 0.018 0.000 2.088 35 R HA -0.345 4.000 4.340 0.009 0.000 0.232 35 R C 2.706 179.011 176.300 0.008 0.000 1.136 35 R CA 3.309 59.415 56.100 0.011 0.000 0.926 35 R CB -0.350 29.956 30.300 0.009 0.000 0.837 35 R HN -0.612 7.672 8.270 0.023 0.000 0.429 36 L N -1.425 119.803 121.223 0.010 0.000 2.034 36 L HA -0.545 3.796 4.340 0.001 0.000 0.217 36 L C 2.112 178.987 176.870 0.008 0.000 1.077 36 L CA 3.509 58.353 54.840 0.007 0.000 0.769 36 L CB -0.674 41.392 42.059 0.013 0.000 0.890 36 L HN -0.269 7.970 8.230 0.014 0.000 0.435 37 R N -0.830 119.677 120.500 0.012 0.000 2.088 37 R HA -0.376 3.971 4.340 0.011 0.000 0.232 37 R C 3.496 179.801 176.300 0.007 0.000 1.136 37 R CA 3.690 59.797 56.100 0.011 0.000 0.926 37 R CB -0.149 30.158 30.300 0.012 0.000 0.837 37 R HN 0.608 8.766 8.270 0.015 0.120 0.429 38 E N -1.104 119.100 120.200 0.007 0.000 2.331 38 E HA -0.262 4.091 4.350 0.005 0.000 0.199 38 E C 1.948 178.550 176.600 0.002 0.000 1.008 38 E CA 2.433 58.835 56.400 0.005 0.000 0.843 38 E CB -0.475 29.227 29.700 0.005 0.000 0.761 38 E HN -0.229 8.136 8.360 0.008 0.000 0.507 39 R N -4.538 115.963 120.500 0.002 0.000 2.280 39 R HA 0.051 4.390 4.340 -0.002 0.000 0.195 39 R C 0.702 177.002 176.300 -0.000 0.000 0.935 39 R CA 0.083 56.182 56.100 -0.001 0.000 1.033 39 R CB 0.488 30.785 30.300 -0.003 0.000 0.964 39 R HN 0.058 8.213 8.270 0.004 0.116 0.489 40 G N -1.139 107.662 108.800 0.002 0.000 2.159 40 G HA2 -0.418 3.577 3.960 0.004 0.000 0.256 40 G HA3 -0.418 3.543 3.960 0.002 0.000 0.256 40 G C -0.259 174.643 174.900 0.004 0.000 0.977 40 G CA 0.103 45.204 45.100 0.003 0.000 0.652 40 G HN 0.116 8.207 8.290 0.004 0.201 0.531 41 E N 0.708 120.911 120.200 0.004 0.000 2.374 41 E HA 0.231 4.584 4.350 0.005 0.000 0.260 41 E C -1.928 174.679 176.600 0.012 0.000 1.101 41 E CA -2.558 53.845 56.400 0.006 0.000 0.907 41 E CB 0.250 29.951 29.700 0.002 0.000 1.014 41 E HN 0.143 8.367 8.360 0.004 0.137 0.427 42 P HA 0.117 4.551 4.420 0.023 0.000 0.276 42 P C -0.653 176.664 177.300 0.028 0.000 1.264 42 P CA -0.340 62.775 63.100 0.024 0.000 0.769 42 P CB 0.166 31.885 31.700 0.031 0.000 0.840 43 I N -1.829 118.758 120.570 0.029 0.000 2.530 43 I HA -0.346 3.842 4.170 0.031 0.000 0.257 43 I C -1.133 175.007 176.117 0.039 0.000 1.179 43 I CA 1.414 62.733 61.300 0.032 0.000 1.440 43 I CB 0.010 38.028 38.000 0.029 0.000 1.087 43 I HN -0.167 8.059 8.210 0.026 0.000 0.440 44 R N -0.934 119.592 120.500 0.042 0.000 2.549 44 R HA 0.152 4.521 4.340 0.048 0.000 0.291 44 R C -0.927 175.413 176.300 0.065 0.000 1.164 44 R CA -1.101 55.028 56.100 0.049 0.000 0.973 44 R CB 0.878 31.206 30.300 0.046 0.000 1.210 44 R HN -0.717 7.545 8.270 0.042 0.033 0.422 45 L N 4.291 125.555 121.223 0.069 0.000 2.475 45 L HA 0.119 4.521 4.340 0.102 0.000 0.212 45 L C 1.191 178.154 176.870 0.154 0.000 1.204 45 L CA -0.023 54.878 54.840 0.102 0.000 0.843 45 L CB 1.032 43.142 42.059 0.085 0.000 1.360 45 L HN -0.073 8.397 8.230 0.057 -0.206 0.527 46 F N 2.240 122.197 119.950 0.012 0.000 2.640 46 F HA -0.011 4.523 4.527 0.012 0.000 0.354 46 F C -0.437 175.371 175.800 0.014 0.000 1.213 46 F CA -0.717 57.290 58.000 0.012 0.000 1.314 46 F CB -1.067 37.939 39.000 0.009 0.000 1.679 46 F HN 0.069 8.542 8.300 0.288 0.000 0.622 47 G N 3.468 112.174 108.800 -0.156 0.000 2.610 47 G HA2 -0.247 3.587 3.960 -0.210 0.000 0.136 47 G HA3 -0.247 3.557 3.960 -0.261 0.000 0.136 47 G C -1.684 173.182 174.900 -0.057 0.000 1.070 47 G CA -0.379 44.608 45.100 -0.188 0.000 0.812 47 G HN -0.307 7.904 8.290 -0.053 0.047 0.495 48 E N -0.794 119.397 120.200 -0.015 0.000 2.320 48 E HA 0.302 4.667 4.350 0.025 0.000 0.264 48 E C -1.841 174.779 176.600 0.033 0.000 0.923 48 E CA -1.966 54.447 56.400 0.023 0.000 0.796 48 E CB 2.900 32.624 29.700 0.040 0.000 1.262 48 E HN -0.217 8.135 8.360 -0.014 0.000 0.428 49 T N -1.296 113.297 114.554 0.065 0.000 2.831 49 T HA 0.257 4.640 4.350 0.054 0.000 0.287 49 T C -0.076 174.694 174.700 0.118 0.000 1.070 49 T CA -2.393 59.754 62.100 0.079 0.000 1.010 49 T CB 1.601 70.519 68.868 0.083 0.000 1.264 49 T HN -0.223 8.067 8.240 0.083 0.000 0.532 50 D N 1.259 121.729 120.400 0.117 0.000 2.116 50 D HA -0.304 4.403 4.640 0.111 0.000 0.193 50 D C 1.895 178.344 176.300 0.248 0.000 0.998 50 D CA 4.141 58.223 54.000 0.136 0.000 0.836 50 D CB -0.356 40.497 40.800 0.088 0.000 0.951 50 D HN 0.608 9.030 8.370 0.087 0.000 0.449 51 Y N 0.137 120.506 120.300 0.115 0.000 2.070 51 Y HA -0.366 4.392 4.550 0.345 0.000 0.279 51 Y C 1.182 177.203 175.900 0.201 0.000 1.134 51 Y CA 3.204 61.431 58.100 0.212 0.000 1.113 51 Y CB -0.177 38.358 38.460 0.125 0.000 0.981 51 Y HN -0.315 8.172 8.280 0.335 -0.006 0.487 52 D N -1.734 118.792 120.400 0.210 0.000 2.127 52 D HA -0.457 4.191 4.640 0.013 0.000 0.190 52 D C 2.367 178.679 176.300 0.021 0.000 1.000 52 D CA 4.430 58.472 54.000 0.070 0.000 0.839 52 D CB -0.236 40.615 40.800 0.084 0.000 0.955 52 D HN 0.085 8.630 8.370 0.293 0.000 0.446 53 A N -0.785 122.079 122.820 0.074 0.000 1.883 53 A HA -0.333 4.004 4.320 0.028 0.000 0.217 53 A C 1.699 179.319 177.584 0.059 0.000 1.186 53 A CA 3.245 55.318 52.037 0.060 0.000 0.624 53 A CB -0.624 18.424 19.000 0.081 0.000 0.822 53 A HN 0.493 8.594 8.150 0.106 0.112 0.444 54 F N 0.171 120.096 119.950 -0.042 0.000 2.026 54 F HA -0.501 4.003 4.527 -0.038 0.000 0.296 54 F C 1.289 177.016 175.800 -0.121 0.000 1.133 54 F CA 2.706 60.666 58.000 -0.066 0.000 1.188 54 F CB -0.296 38.669 39.000 -0.057 0.000 0.968 54 F HN 0.476 8.746 8.300 0.271 0.193 0.476 55 Q N -1.460 117.960 119.800 -0.634 0.000 2.077 55 Q HA -0.512 3.129 4.340 -1.165 0.000 0.206 55 Q C 2.680 178.422 176.000 -0.430 0.000 0.989 55 Q CA 3.549 58.907 55.803 -0.741 0.000 0.853 55 Q CB -0.622 27.785 28.738 -0.550 0.000 0.907 55 Q HN 0.756 8.733 8.270 -0.285 0.122 0.418 56 R N -0.413 119.938 120.500 -0.247 0.000 2.115 56 R HA -0.348 3.908 4.340 -0.140 0.000 0.239 56 R C 2.693 178.901 176.300 -0.153 0.000 1.133 56 R CA 3.342 59.351 56.100 -0.151 0.000 0.935 56 R CB -0.140 30.115 30.300 -0.076 0.000 0.853 56 R HN 0.070 8.112 8.270 -0.194 0.112 0.433 57 L N -0.950 120.187 121.223 -0.142 0.000 1.994 57 L HA -0.255 4.039 4.340 -0.077 0.000 0.208 57 L C 1.567 178.338 176.870 -0.165 0.000 1.071 57 L CA 3.104 57.879 54.840 -0.109 0.000 0.745 57 L CB -0.682 41.349 42.059 -0.046 0.000 0.892 57 L HN 0.073 8.229 8.230 -0.123 0.000 0.431 58 R N -1.818 118.496 120.500 -0.310 0.000 2.185 58 R HA -0.409 3.793 4.340 -0.230 0.000 0.247 58 R C 2.300 178.456 176.300 -0.240 0.000 1.159 58 R CA 2.917 58.800 56.100 -0.360 0.000 0.988 58 R CB -0.510 29.315 30.300 -0.791 0.000 0.871 58 R HN 0.678 8.574 8.270 -0.424 0.120 0.458 59 K N -2.585 117.685 120.400 -0.217 0.000 2.202 59 K HA -0.058 4.179 4.320 -0.137 0.000 0.201 59 K C 1.717 178.258 176.600 -0.098 0.000 1.051 59 K CA 2.358 58.557 56.287 -0.147 0.000 0.977 59 K CB 0.529 32.943 32.500 -0.143 0.000 0.792 59 K HN -0.417 7.519 8.250 -0.237 0.171 0.469 60 I N 0.441 120.956 120.570 -0.092 0.000 2.179 60 I HA -0.514 3.624 4.170 -0.052 0.000 0.242 60 I C 1.472 177.559 176.117 -0.050 0.000 1.088 60 I CA 4.012 65.276 61.300 -0.060 0.000 1.357 60 I CB -0.316 37.653 38.000 -0.051 0.000 1.051 60 I HN -0.815 7.217 8.210 -0.111 0.112 0.409 61 E N -2.234 117.933 120.200 -0.055 0.000 2.219 61 E HA -0.291 4.042 4.350 -0.028 0.000 0.198 61 E C 2.454 179.033 176.600 -0.036 0.000 0.998 61 E CA 2.857 59.234 56.400 -0.039 0.000 0.818 61 E CB -0.726 28.952 29.700 -0.037 0.000 0.741 61 E HN 0.297 8.512 8.360 -0.071 0.103 0.477 62 I N -1.878 118.664 120.570 -0.048 0.000 2.206 62 I HA -0.397 3.754 4.170 -0.033 0.000 0.239 62 I C 2.018 178.116 176.117 -0.032 0.000 1.078 62 I CA 2.669 63.944 61.300 -0.040 0.000 1.367 62 I CB 0.341 38.311 38.000 -0.050 0.000 1.078 62 I HN -0.593 7.420 8.210 -0.063 0.159 0.413 63 L N -3.263 117.939 121.223 -0.035 0.000 1.944 63 L HA -0.248 4.076 4.340 -0.025 0.000 0.218 63 L C 1.166 178.023 176.870 -0.022 0.000 1.075 63 L CA 2.611 57.434 54.840 -0.028 0.000 0.767 63 L CB 0.139 42.181 42.059 -0.030 0.000 0.890 63 L HN -0.422 7.782 8.230 -0.044 0.000 0.434 64 T N -3.110 111.430 114.554 -0.022 0.000 3.053 64 T HA 0.455 4.796 4.350 -0.015 0.000 0.363 64 T C -1.421 173.269 174.700 -0.016 0.000 1.239 64 T CA -2.977 59.113 62.100 -0.017 0.000 1.071 64 T CB -0.052 68.806 68.868 -0.015 0.000 1.089 64 T HN -0.132 8.092 8.240 -0.027 0.000 0.527 65 P HA 0.036 4.529 4.420 -0.013 -0.081 0.216 65 P C -0.475 176.821 177.300 -0.008 0.000 1.156 65 P CA 1.118 64.211 63.100 -0.012 0.000 0.855 65 P CB 0.899 32.593 31.700 -0.011 0.000 0.786 66 E N -2.989 117.207 120.200 -0.007 0.000 2.777 66 E HA 0.136 4.484 4.350 -0.004 0.000 0.375 66 E C -2.157 174.440 176.600 -0.005 0.000 1.093 66 E CA -0.528 55.869 56.400 -0.005 0.000 0.755 66 E CB -0.280 29.419 29.700 -0.003 0.000 1.595 66 E HN -0.148 8.208 8.360 -0.008 0.000 0.380 67 V N 0.566 120.477 119.914 -0.005 0.000 5.560 67 V HA -0.310 3.807 4.120 -0.006 0.000 0.297 67 V C -1.360 174.731 176.094 -0.005 0.000 0.697 67 V CA 1.288 63.585 62.300 -0.005 0.000 1.103 67 V CB -0.590 31.231 31.823 -0.004 0.000 1.292 67 V HN 0.120 8.306 8.190 -0.006 0.000 0.440 68 N N 3.982 122.678 118.700 -0.006 0.000 2.969 68 N HA 0.106 4.843 4.740 -0.005 0.000 0.230 68 N C -1.117 174.389 175.510 -0.007 0.000 1.397 68 N CA -0.570 52.476 53.050 -0.006 0.000 0.762 68 N CB 1.548 40.031 38.487 -0.006 0.000 1.495 68 N HN -0.173 8.202 8.380 -0.007 0.000 0.583 69 K N 3.383 123.780 120.400 -0.006 0.000 2.561 69 K HA -0.072 4.244 4.320 -0.008 0.000 0.280 69 K C 0.077 176.672 176.600 -0.007 0.000 0.975 69 K CA 0.994 57.276 56.287 -0.007 0.000 1.024 69 K CB 0.026 32.523 32.500 -0.006 0.000 0.883 69 K HN 0.003 8.250 8.250 -0.006 0.000 0.496 70 G N 1.897 110.692 108.800 -0.008 0.000 2.301 70 G HA2 -0.155 3.800 3.960 -0.008 0.000 0.290 70 G HA3 -0.155 3.800 3.960 -0.008 0.000 0.290 70 G C -1.536 173.358 174.900 -0.010 0.000 1.669 70 G CA -0.630 44.465 45.100 -0.009 0.000 0.945 70 G HN -0.177 8.108 8.290 -0.009 0.000 0.710 71 S N 1.795 117.488 115.700 -0.010 0.000 2.422 71 S HA 0.177 4.639 4.470 -0.014 0.000 0.298 71 S C 0.765 175.358 174.600 -0.013 0.000 1.118 71 S CA -0.320 57.873 58.200 -0.012 0.000 1.083 71 S CB 1.064 64.258 63.200 -0.011 0.000 0.971 71 S HN 0.125 8.430 8.310 -0.009 0.000 0.478 72 G N 5.195 113.986 108.800 -0.016 0.000 2.647 72 G HA2 -0.049 3.902 3.960 -0.015 0.000 0.234 72 G HA3 -0.049 3.899 3.960 -0.021 0.000 0.234 72 G C -1.912 172.978 174.900 -0.016 0.000 1.252 72 G CA -0.829 44.261 45.100 -0.017 0.000 0.846 72 G HN -0.005 8.274 8.290 -0.018 0.000 0.589 73 P HA 0.158 4.572 4.420 -0.011 0.000 0.275 73 P C -0.887 176.405 177.300 -0.014 0.000 1.266 73 P CA -0.765 62.328 63.100 -0.012 0.000 0.793 73 P CB 1.241 32.935 31.700 -0.010 0.000 1.074 74 S N 0.268 115.961 115.700 -0.012 0.000 3.363 74 S HA 0.015 4.476 4.470 -0.015 0.000 0.267 74 S C -0.452 174.142 174.600 -0.011 0.000 1.288 74 S CA -0.283 57.910 58.200 -0.012 0.000 0.948 74 S CB -0.721 62.473 63.200 -0.009 0.000 1.397 74 S HN -0.075 8.230 8.310 -0.010 0.000 0.493 75 S N 2.268 117.959 115.700 -0.014 0.000 3.423 75 S HA -0.243 4.218 4.470 -0.016 0.000 0.847 75 S C -0.106 174.489 174.600 -0.009 0.000 1.172 75 S CA 0.498 58.691 58.200 -0.012 0.000 0.998 75 S CB 0.419 63.613 63.200 -0.009 0.000 0.656 75 S HN -0.115 8.184 8.310 -0.018 0.000 0.293 76 G N 0.000 108.796 108.800 -0.007 0.000 5.446 76 G HA2 0.000 nan 3.960 nan 0.000 0.244 76 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 76 G CA 0.000 45.097 45.100 -0.004 0.000 0.502 76 G HN 0.000 8.286 8.290 -0.007 0.000 0.925