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 2da1_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGKRP RTRITDDQLR VLRQYFDINN SPSEEQIKEM ADKSGLPQKV DATA SEQUENCE IKHWFRNTLF KERQSGPSSG 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 3.959 3.960 -0.001 0.000 0.000 1 G C 0.000 174.899 174.900 -0.001 0.000 0.000 1 G CA 0.000 45.099 45.100 -0.001 0.000 0.000 2 S N -0.456 115.243 115.700 -0.001 0.000 2.591 2 S HA 0.211 4.680 4.470 -0.001 0.000 0.235 2 S C 1.383 175.982 174.600 -0.002 0.000 1.074 2 S CA 1.352 59.551 58.200 -0.002 0.000 0.925 2 S CB 0.629 63.828 63.200 -0.002 0.000 0.818 2 S HN 0.393 8.702 8.310 -0.001 0.000 0.535 3 S N -1.881 113.818 115.700 -0.002 0.000 3.429 3 S HA 0.347 4.816 4.470 -0.002 0.000 0.237 3 S C 0.669 175.268 174.600 -0.002 0.000 1.037 3 S CA 0.387 58.585 58.200 -0.002 0.000 0.806 3 S CB 2.912 66.111 63.200 -0.002 0.000 0.882 3 S HN 0.126 8.435 8.310 -0.002 0.000 0.556 4 G N 2.035 110.834 108.800 -0.002 0.000 4.455 4 G HA2 -0.027 3.932 3.960 -0.002 0.000 0.182 4 G HA3 -0.027 3.931 3.960 -0.002 0.000 0.182 4 G C -1.607 173.292 174.900 -0.002 0.000 1.631 4 G CA 0.077 45.176 45.100 -0.002 0.000 0.878 4 G HN 0.420 8.709 8.290 -0.002 0.000 0.295 5 S N 0.909 116.608 115.700 -0.002 0.000 2.583 5 S HA 0.076 4.545 4.470 -0.002 0.000 0.294 5 S C -1.720 172.879 174.600 -0.002 0.000 1.121 5 S CA -0.434 57.765 58.200 -0.002 0.000 0.910 5 S CB 1.870 65.069 63.200 -0.002 0.000 1.102 5 S HN -0.362 7.947 8.310 -0.002 0.000 0.451 6 S N 2.370 118.068 115.700 -0.002 0.000 2.488 6 S HA 0.081 4.549 4.470 -0.003 0.000 0.278 6 S C 0.050 174.649 174.600 -0.002 0.000 1.259 6 S CA -0.220 57.978 58.200 -0.003 0.000 1.061 6 S CB 0.105 63.303 63.200 -0.003 0.000 0.910 6 S HN 0.097 8.406 8.310 -0.002 0.000 0.491 7 G N 4.352 113.150 108.800 -0.003 0.000 2.883 7 G HA2 0.224 4.182 3.960 -0.003 0.000 0.285 7 G HA3 0.224 4.181 3.960 -0.004 0.000 0.285 7 G C -1.157 173.740 174.900 -0.005 0.000 1.526 7 G CA 0.253 45.351 45.100 -0.004 0.000 1.062 7 G HN 0.476 8.764 8.290 -0.004 0.000 0.550 8 K N 2.191 122.588 120.400 -0.005 0.000 2.410 8 K HA 0.159 4.474 4.320 -0.008 0.000 0.204 8 K C 0.491 177.085 176.600 -0.010 0.000 1.268 8 K CA -0.075 56.208 56.287 -0.007 0.000 0.896 8 K CB 0.699 33.196 32.500 -0.004 0.000 1.401 8 K HN 0.225 8.473 8.250 -0.003 0.000 0.479 9 R N 2.011 122.506 120.500 -0.008 0.000 2.734 9 R HA 0.039 4.363 4.340 -0.026 0.000 0.266 9 R C -1.404 174.885 176.300 -0.018 0.000 1.044 9 R CA -0.836 55.254 56.100 -0.016 0.000 1.128 9 R CB -0.477 29.820 30.300 -0.005 0.000 1.010 9 R HN -0.259 8.009 8.270 -0.003 0.000 0.461 10 P HA 0.132 4.540 4.420 -0.020 0.000 0.274 10 P C -0.588 176.701 177.300 -0.017 0.000 1.260 10 P CA -0.546 62.540 63.100 -0.024 0.000 0.793 10 P CB 0.865 32.545 31.700 -0.032 0.000 1.048 11 R N -1.781 118.710 120.500 -0.015 0.000 2.133 11 R HA -0.332 4.003 4.340 -0.010 0.000 0.245 11 R C 0.030 176.323 176.300 -0.012 0.000 1.137 11 R CA 2.081 58.174 56.100 -0.012 0.000 0.947 11 R CB -0.649 29.644 30.300 -0.011 0.000 0.865 11 R HN 0.251 8.511 8.270 -0.016 0.000 0.437 12 T N -2.650 111.895 114.554 -0.015 0.000 2.848 12 T HA -0.202 4.140 4.350 -0.014 0.000 0.340 12 T C -0.850 173.843 174.700 -0.011 0.000 1.091 12 T CA 1.034 63.125 62.100 -0.015 0.000 1.123 12 T CB 0.369 69.225 68.868 -0.019 0.000 1.042 12 T HN -0.433 7.796 8.240 -0.017 0.000 0.544 13 R N 0.848 121.342 120.500 -0.010 0.000 2.579 13 R HA 0.123 4.466 4.340 0.005 0.000 0.260 13 R C -1.056 175.238 176.300 -0.010 0.000 1.103 13 R CA -0.449 55.649 56.100 -0.003 0.000 0.942 13 R CB 2.462 32.761 30.300 -0.002 0.000 1.251 13 R HN 0.032 8.294 8.270 -0.014 0.000 0.450 14 I N 4.852 125.419 120.570 -0.005 0.000 2.472 14 I HA 0.180 4.322 4.170 -0.047 0.000 0.290 14 I C -0.528 175.572 176.117 -0.028 0.000 1.016 14 I CA -0.260 61.021 61.300 -0.032 0.000 1.348 14 I CB 0.571 38.539 38.000 -0.053 0.000 1.417 14 I HN 0.240 8.459 8.210 0.014 0.000 0.521 15 T N 4.301 118.829 114.554 -0.044 0.000 2.936 15 T HA 0.192 4.530 4.350 -0.020 0.000 0.282 15 T C 0.339 175.014 174.700 -0.043 0.000 1.003 15 T CA -2.577 59.504 62.100 -0.033 0.000 1.005 15 T CB 2.015 70.865 68.868 -0.030 0.000 1.097 15 T HN -0.071 8.134 8.240 -0.058 0.000 0.532 16 D N 2.240 122.623 120.400 -0.027 0.000 2.178 16 D HA -0.202 4.422 4.640 -0.026 0.000 0.201 16 D C 1.697 177.975 176.300 -0.038 0.000 0.980 16 D CA 3.517 57.501 54.000 -0.026 0.000 0.842 16 D CB -0.253 40.541 40.800 -0.011 0.000 0.948 16 D HN 0.464 8.823 8.370 -0.019 0.000 0.472 17 D N -0.725 119.653 120.400 -0.037 0.000 2.224 17 D HA -0.114 4.510 4.640 -0.027 0.000 0.205 17 D C 1.740 178.005 176.300 -0.059 0.000 0.965 17 D CA 3.224 57.202 54.000 -0.037 0.000 0.852 17 D CB -0.015 40.769 40.800 -0.028 0.000 0.947 17 D HN -0.492 7.834 8.370 -0.032 0.025 0.494 18 Q N -0.839 118.910 119.800 -0.085 0.000 2.165 18 Q HA -0.069 4.203 4.340 -0.114 0.000 0.197 18 Q C 2.543 178.415 176.000 -0.213 0.000 0.952 18 Q CA 2.285 58.010 55.803 -0.131 0.000 0.848 18 Q CB 0.663 29.324 28.738 -0.128 0.000 0.931 18 Q HN -0.618 7.458 8.270 -0.076 0.149 0.470 19 L N 0.038 121.130 121.223 -0.218 0.000 2.012 19 L HA -0.376 3.618 4.340 -0.576 0.000 0.210 19 L C 1.209 177.924 176.870 -0.260 0.000 1.073 19 L CA 3.209 57.857 54.840 -0.320 0.000 0.748 19 L CB -0.111 41.858 42.059 -0.150 0.000 0.891 19 L HN 0.501 8.641 8.230 -0.151 0.000 0.431 20 R N -2.073 118.355 120.500 -0.120 0.000 2.133 20 R HA -0.407 3.918 4.340 -0.025 0.000 0.247 20 R C 2.085 178.365 176.300 -0.033 0.000 1.151 20 R CA 3.196 59.266 56.100 -0.050 0.000 0.971 20 R CB -1.183 29.107 30.300 -0.016 0.000 0.866 20 R HN -0.317 7.896 8.270 -0.096 0.000 0.447 21 V N -0.926 118.945 119.914 -0.072 0.000 2.515 21 V HA -0.313 3.872 4.120 0.107 0.000 0.250 21 V C 1.964 178.024 176.094 -0.057 0.000 1.058 21 V CA 3.138 65.426 62.300 -0.019 0.000 1.064 21 V CB -0.556 31.216 31.823 -0.085 0.000 0.675 21 V HN -0.497 7.518 8.190 -0.110 0.109 0.461 22 L N -2.232 118.807 121.223 -0.307 0.000 2.209 22 L HA -0.118 4.077 4.340 -0.241 0.000 0.207 22 L C 2.715 179.425 176.870 -0.267 0.000 1.094 22 L CA 2.137 56.658 54.840 -0.532 0.000 0.790 22 L CB -0.674 40.487 42.059 -1.496 0.000 0.932 22 L HN -0.135 7.722 8.230 -0.385 0.143 0.447 23 R N -0.623 119.797 120.500 -0.132 0.000 2.057 23 R HA -0.244 4.237 4.340 0.235 0.000 0.229 23 R C 2.467 178.941 176.300 0.290 0.000 1.136 23 R CA 2.738 58.923 56.100 0.141 0.000 0.952 23 R CB -0.523 29.835 30.300 0.096 0.000 0.848 23 R HN 0.209 8.262 8.270 -0.209 0.091 0.430 24 Q N -1.917 118.020 119.800 0.230 0.000 2.096 24 Q HA -0.332 4.107 4.340 0.165 0.000 0.208 24 Q C 2.776 178.938 176.000 0.270 0.000 0.993 24 Q CA 3.265 59.200 55.803 0.219 0.000 0.862 24 Q CB -0.228 28.618 28.738 0.180 0.000 0.915 24 Q HN 0.146 8.511 8.270 0.160 0.000 0.416 25 Y N -2.361 118.070 120.300 0.218 0.000 2.293 25 Y HA -0.337 4.317 4.550 0.173 0.000 0.291 25 Y C 2.134 178.257 175.900 0.372 0.000 1.137 25 Y CA 3.102 61.362 58.100 0.266 0.000 1.202 25 Y CB -0.518 38.133 38.460 0.318 0.000 0.990 25 Y HN -0.787 7.916 8.280 0.706 0.001 0.537 26 F N 1.141 121.382 119.950 0.485 0.000 2.063 26 F HA -0.461 4.543 4.527 0.629 -0.100 0.298 26 F C 1.874 177.823 175.800 0.248 0.000 1.109 26 F CA 3.183 61.447 58.000 0.440 0.000 1.212 26 F CB -0.112 39.099 39.000 0.351 0.000 0.973 26 F HN -0.666 7.957 8.300 0.748 0.127 0.480 27 D N -1.588 118.961 120.400 0.248 0.000 2.087 27 D HA -0.341 4.313 4.640 0.023 0.000 0.192 27 D C 2.477 178.783 176.300 0.009 0.000 0.993 27 D CA 3.199 57.248 54.000 0.081 0.000 0.828 27 D CB 0.356 41.217 40.800 0.101 0.000 0.968 27 D HN -0.837 7.750 8.370 0.362 0.000 0.448 28 I N -1.569 119.016 120.570 0.025 0.000 2.087 28 I HA -0.419 3.732 4.170 -0.031 0.000 0.240 28 I C 0.410 176.515 176.117 -0.020 0.000 1.054 28 I CA 2.722 64.010 61.300 -0.020 0.000 1.311 28 I CB 0.603 38.561 38.000 -0.071 0.000 1.024 28 I HN -0.692 7.551 8.210 0.055 0.000 0.402 29 N N -2.280 116.427 118.700 0.012 0.000 2.397 29 N HA 0.080 4.788 4.740 -0.053 0.000 0.291 29 N C -0.618 174.869 175.510 -0.039 0.000 1.065 29 N CA -1.384 51.654 53.050 -0.019 0.000 0.884 29 N CB 1.309 39.797 38.487 0.002 0.000 1.551 29 N HN -0.223 8.204 8.380 0.079 0.000 0.487 30 N N 3.918 122.530 118.700 -0.147 0.000 2.055 30 N HA -0.446 3.924 4.740 -0.616 0.000 0.200 30 N C 0.191 175.720 175.510 0.033 0.000 1.037 30 N CA 3.325 56.234 53.050 -0.235 0.000 0.881 30 N CB 0.275 38.667 38.487 -0.158 0.000 1.075 30 N HN 0.437 8.734 8.380 -0.138 0.000 0.470 31 S N -1.887 113.796 115.700 -0.028 0.000 2.501 31 S HA 0.288 4.560 4.470 -0.331 0.000 0.301 31 S C -2.201 172.217 174.600 -0.304 0.000 1.096 31 S CA -1.855 56.231 58.200 -0.189 0.000 1.063 31 S CB 1.420 64.573 63.200 -0.078 0.000 1.042 31 S HN -0.745 7.654 8.310 -0.052 -0.120 0.494 32 P HA 0.129 4.455 4.420 -0.156 0.000 0.272 32 P C -1.768 175.426 177.300 -0.176 0.000 1.223 32 P CA -0.625 62.271 63.100 -0.341 0.000 0.784 32 P CB 1.037 32.447 31.700 -0.483 0.000 0.923 33 S N -0.100 115.554 115.700 -0.077 0.000 2.616 33 S HA 0.120 4.559 4.470 -0.051 0.000 0.277 33 S C 1.476 176.056 174.600 -0.033 0.000 1.234 33 S CA -1.734 56.439 58.200 -0.044 0.000 1.028 33 S CB 1.907 65.098 63.200 -0.016 0.000 0.988 33 S HN -0.094 8.193 8.310 -0.039 0.000 0.522 34 E N 4.378 124.564 120.200 -0.022 0.000 2.253 34 E HA -0.360 3.981 4.350 -0.014 0.000 0.202 34 E C 1.151 177.746 176.600 -0.008 0.000 1.014 34 E CA 3.296 59.689 56.400 -0.013 0.000 0.823 34 E CB -0.372 29.325 29.700 -0.005 0.000 0.736 34 E HN 0.640 8.988 8.360 -0.020 0.000 0.478 35 E N -2.658 117.541 120.200 -0.002 0.000 2.122 35 E HA -0.088 4.265 4.350 0.006 0.000 0.190 35 E C 2.399 179.006 176.600 0.013 0.000 0.977 35 E CA 2.246 58.650 56.400 0.008 0.000 0.820 35 E CB -0.013 29.696 29.700 0.015 0.000 0.770 35 E HN -0.619 7.681 8.360 -0.004 0.057 0.462 36 Q N -0.837 118.972 119.800 0.014 0.000 2.083 36 Q HA -0.170 4.207 4.340 0.063 0.000 0.198 36 Q C 2.576 178.543 176.000 -0.055 0.000 0.969 36 Q CA 2.592 58.408 55.803 0.021 0.000 0.838 36 Q CB 0.037 28.818 28.738 0.072 0.000 0.900 36 Q HN 0.050 8.220 8.270 0.008 0.105 0.436 37 I N -1.861 118.673 120.570 -0.060 0.000 2.315 37 I HA -0.446 3.682 4.170 -0.071 0.000 0.251 37 I C 2.090 178.184 176.117 -0.038 0.000 1.125 37 I CA 4.058 65.325 61.300 -0.055 0.000 1.392 37 I CB -0.719 37.261 38.000 -0.033 0.000 1.065 37 I HN 0.555 8.624 8.210 -0.052 0.110 0.424 38 K N -0.371 120.014 120.400 -0.026 0.000 2.044 38 K HA -0.258 4.053 4.320 -0.015 0.000 0.204 38 K C 1.552 178.139 176.600 -0.022 0.000 1.045 38 K CA 2.984 59.261 56.287 -0.017 0.000 0.951 38 K CB -0.221 32.275 32.500 -0.006 0.000 0.738 38 K HN -0.376 7.834 8.250 -0.021 0.027 0.443 39 E N -0.299 119.891 120.200 -0.015 0.000 2.130 39 E HA -0.365 3.986 4.350 0.002 0.000 0.196 39 E C 2.626 179.203 176.600 -0.037 0.000 0.998 39 E CA 2.782 59.178 56.400 -0.005 0.000 0.806 39 E CB -0.496 29.224 29.700 0.032 0.000 0.738 39 E HN -0.449 7.906 8.360 -0.008 0.000 0.459 40 M N -0.342 119.200 119.600 -0.098 0.000 2.160 40 M HA -0.236 4.153 4.480 -0.152 0.000 0.264 40 M C 1.775 178.016 176.300 -0.100 0.000 1.073 40 M CA 3.613 58.817 55.300 -0.161 0.000 1.142 40 M CB 0.231 32.648 32.600 -0.304 0.000 1.358 40 M HN 0.265 8.479 8.290 -0.099 0.017 0.422 41 A N -0.852 121.925 122.820 -0.071 0.000 2.054 41 A HA -0.389 4.005 4.320 -0.050 -0.105 0.223 41 A C 1.209 178.769 177.584 -0.039 0.000 1.169 41 A CA 2.980 54.989 52.037 -0.046 0.000 0.655 41 A CB -1.010 17.975 19.000 -0.025 0.000 0.812 41 A HN -0.334 7.775 8.150 -0.068 0.000 0.462 42 D N -4.082 116.297 120.400 -0.035 0.000 2.259 42 D HA -0.075 4.552 4.640 -0.022 0.000 0.216 42 D C 1.855 178.139 176.300 -0.026 0.000 0.961 42 D CA 1.628 55.614 54.000 -0.024 0.000 0.878 42 D CB 0.496 41.287 40.800 -0.014 0.000 1.009 42 D HN -0.695 7.609 8.370 -0.038 0.043 0.490 43 K N -0.785 119.596 120.400 -0.031 0.000 2.103 43 K HA -0.228 4.086 4.320 -0.010 0.000 0.207 43 K C 1.847 178.425 176.600 -0.036 0.000 1.048 43 K CA 2.369 58.641 56.287 -0.024 0.000 0.930 43 K CB 0.375 32.862 32.500 -0.020 0.000 0.716 43 K HN -0.573 7.574 8.250 -0.037 0.081 0.444 44 S N -3.576 112.090 115.700 -0.058 0.000 2.460 44 S HA 0.054 4.490 4.470 -0.056 0.000 0.226 44 S C 1.045 175.613 174.600 -0.052 0.000 1.057 44 S CA 1.165 59.326 58.200 -0.065 0.000 0.948 44 S CB 2.378 65.516 63.200 -0.103 0.000 0.822 44 S HN 0.034 8.293 8.310 -0.068 0.010 0.512 45 G N 1.391 110.162 108.800 -0.048 0.000 2.192 45 G HA2 -0.289 3.678 3.960 -0.029 0.000 0.193 45 G HA3 -0.289 3.651 3.960 -0.033 0.000 0.193 45 G C -0.897 173.982 174.900 -0.036 0.000 0.999 45 G CA -0.216 44.863 45.100 -0.036 0.000 0.659 45 G HN -0.587 7.575 8.290 -0.052 0.097 0.503 46 L N 1.807 123.002 121.223 -0.046 0.000 2.399 46 L HA 0.413 4.734 4.340 -0.032 0.000 0.266 46 L C -1.520 175.337 176.870 -0.022 0.000 1.114 46 L CA -2.727 52.090 54.840 -0.038 0.000 0.804 46 L CB 0.053 42.078 42.059 -0.056 0.000 1.146 46 L HN -0.458 7.685 8.230 -0.060 0.051 0.451 47 P HA 0.022 4.441 4.420 -0.001 0.000 0.275 47 P C -0.031 177.280 177.300 0.019 0.000 1.270 47 P CA -0.649 62.453 63.100 0.003 0.000 0.791 47 P CB 0.851 32.554 31.700 0.005 0.000 1.089 48 Q N -2.013 117.801 119.800 0.024 0.000 2.389 48 Q HA -0.228 4.135 4.340 0.039 0.000 0.204 48 Q C 2.091 178.131 176.000 0.068 0.000 0.944 48 Q CA 3.192 59.018 55.803 0.038 0.000 0.908 48 Q CB -0.066 28.687 28.738 0.025 0.000 1.002 48 Q HN 0.393 8.674 8.270 0.017 0.000 0.493 49 K N -0.808 119.629 120.400 0.060 0.000 2.137 49 K HA -0.114 4.262 4.320 0.094 0.000 0.202 49 K C 1.889 178.558 176.600 0.116 0.000 1.052 49 K CA 2.670 59.005 56.287 0.079 0.000 0.961 49 K CB -0.610 31.916 32.500 0.043 0.000 0.741 49 K HN 0.093 8.328 8.250 0.041 0.040 0.452 50 V N 0.107 120.073 119.914 0.086 0.000 2.307 50 V HA -0.410 3.756 4.120 0.077 0.000 0.245 50 V C 1.701 177.928 176.094 0.222 0.000 1.045 50 V CA 4.231 66.595 62.300 0.106 0.000 1.024 50 V CB -0.050 31.799 31.823 0.042 0.000 0.651 50 V HN -0.387 7.837 8.190 0.056 0.000 0.449 51 I N -0.972 119.706 120.570 0.180 0.000 2.113 51 I HA -0.623 3.665 4.170 0.198 0.000 0.238 51 I C 1.530 177.941 176.117 0.491 0.000 1.070 51 I CA 4.351 65.809 61.300 0.263 0.000 1.332 51 I CB -0.485 37.619 38.000 0.173 0.000 1.044 51 I HN -0.722 7.557 8.210 0.115 0.000 0.402 52 K N -1.494 119.112 120.400 0.343 0.000 2.034 52 K HA -0.495 4.016 4.320 0.318 0.000 0.214 52 K C 2.306 179.136 176.600 0.383 0.000 1.051 52 K CA 3.652 60.132 56.287 0.321 0.000 0.931 52 K CB -0.320 32.289 32.500 0.181 0.000 0.715 52 K HN -0.621 7.768 8.250 0.232 0.000 0.446 53 H N -0.154 119.055 119.070 0.232 0.000 2.289 53 H HA -0.366 4.276 4.556 0.144 0.000 0.296 53 H C 1.471 176.930 175.328 0.218 0.000 1.091 53 H CA 3.363 59.520 56.048 0.182 0.000 1.274 53 H CB 0.054 29.890 29.762 0.124 0.000 1.364 53 H HN -0.617 7.892 8.280 0.382 0.000 0.490 54 W N 0.259 121.696 121.300 0.228 0.000 2.302 54 W HA -0.511 4.185 4.660 0.061 0.000 0.320 54 W C 1.690 178.164 176.519 -0.074 0.000 1.241 54 W CA 4.159 61.536 57.345 0.053 0.000 1.264 54 W CB -0.308 29.155 29.460 0.006 0.000 1.154 54 W HN -0.051 8.532 8.180 0.673 0.000 0.483 55 F N -3.967 116.222 119.950 0.399 0.000 2.161 55 F HA -0.526 4.059 4.527 0.097 0.000 0.300 55 F C 2.295 178.079 175.800 -0.028 0.000 1.089 55 F CA 4.700 62.838 58.000 0.229 0.000 1.282 55 F CB -0.234 39.003 39.000 0.396 0.000 1.010 55 F HN 0.115 8.936 8.300 0.868 0.000 0.485 56 R N -0.449 120.125 120.500 0.124 0.000 2.056 56 R HA -0.376 4.057 4.340 0.154 0.000 0.227 56 R C 1.772 178.007 176.300 -0.108 0.000 1.149 56 R CA 2.852 58.978 56.100 0.042 0.000 0.937 56 R CB -0.699 29.607 30.300 0.012 0.000 0.835 56 R HN -0.118 8.127 8.270 0.167 0.126 0.430 57 N N -2.167 116.316 118.700 -0.362 0.000 2.184 57 N HA -0.271 4.290 4.740 -0.298 0.000 0.190 57 N C 2.312 177.622 175.510 -0.333 0.000 1.011 57 N CA 3.038 55.858 53.050 -0.384 0.000 0.867 57 N CB -0.206 37.966 38.487 -0.524 0.000 0.993 57 N HN 0.301 8.371 8.380 -0.517 0.000 0.433 58 T N 1.683 115.921 114.554 -0.527 0.000 2.814 58 T HA -0.154 3.889 4.350 -0.511 0.000 0.254 58 T C 1.344 175.859 174.700 -0.309 0.000 1.037 58 T CA 4.258 65.980 62.100 -0.630 0.000 1.143 58 T CB 0.269 68.314 68.868 -1.372 0.000 0.866 58 T HN -0.193 7.655 8.240 -0.609 0.027 0.431 59 L N 2.275 123.415 121.223 -0.139 0.000 1.971 59 L HA -0.391 4.151 4.340 0.338 0.000 0.215 59 L C 1.098 178.036 176.870 0.112 0.000 1.072 59 L CA 3.441 58.384 54.840 0.173 0.000 0.758 59 L CB -0.301 41.950 42.059 0.320 0.000 0.889 59 L HN 0.037 8.025 8.230 -0.201 0.122 0.433 60 F N -1.430 118.501 119.950 -0.031 0.000 2.111 60 F HA -0.561 3.961 4.527 -0.008 0.000 0.300 60 F C 1.512 177.286 175.800 -0.042 0.000 1.088 60 F CA 4.121 62.099 58.000 -0.035 0.000 1.243 60 F CB -0.208 38.755 39.000 -0.062 0.000 0.996 60 F HN 0.264 8.589 8.300 0.218 0.106 0.483 61 K N -3.370 117.125 120.400 0.159 0.000 2.002 61 K HA -0.372 4.023 4.320 0.124 0.000 0.209 61 K C 2.680 179.299 176.600 0.031 0.000 1.048 61 K CA 3.163 59.494 56.287 0.072 0.000 0.930 61 K CB -0.976 31.510 32.500 -0.024 0.000 0.714 61 K HN -0.691 7.516 8.250 0.103 0.105 0.438 62 E N -1.210 119.005 120.200 0.024 0.000 2.160 62 E HA -0.299 4.067 4.350 0.027 0.000 0.195 62 E C 1.480 178.083 176.600 0.005 0.000 0.991 62 E CA 2.391 58.813 56.400 0.037 0.000 0.810 62 E CB -0.750 29.018 29.700 0.115 0.000 0.742 62 E HN -0.576 7.729 8.360 0.020 0.067 0.466 63 R N -4.176 116.301 120.500 -0.040 0.000 2.189 63 R HA -0.114 4.176 4.340 -0.083 0.000 0.223 63 R C 0.674 176.919 176.300 -0.091 0.000 1.092 63 R CA -0.275 55.758 56.100 -0.113 0.000 0.989 63 R CB -0.184 29.949 30.300 -0.278 0.000 0.876 63 R HN -0.567 7.555 8.270 -0.032 0.128 0.457 64 Q N 1.031 120.806 119.800 -0.042 0.000 2.379 64 Q HA -0.180 4.156 4.340 -0.006 0.000 0.320 64 Q C -0.803 175.189 176.000 -0.014 0.000 1.153 64 Q CA 1.081 56.879 55.803 -0.008 0.000 0.993 64 Q CB 0.361 29.115 28.738 0.026 0.000 1.265 64 Q HN -0.444 7.644 8.270 -0.019 0.171 0.423 65 S N 2.066 117.762 115.700 -0.008 0.000 2.664 65 S HA 0.203 4.667 4.470 -0.009 0.000 0.262 65 S C -0.116 174.484 174.600 -0.001 0.000 1.229 65 S CA -0.811 57.384 58.200 -0.008 0.000 1.151 65 S CB -0.234 62.956 63.200 -0.016 0.000 1.054 65 S HN 0.277 8.587 8.310 0.000 0.000 0.483 66 G N 6.029 114.829 108.800 0.001 0.000 2.400 66 G HA2 0.354 4.317 3.960 0.004 0.000 0.333 66 G HA3 0.354 4.317 3.960 0.004 0.000 0.333 66 G C -2.349 172.552 174.900 0.002 0.000 1.143 66 G CA -1.291 43.811 45.100 0.003 0.000 0.914 66 G HN 0.176 8.467 8.290 0.001 0.000 0.480 67 P HA 0.119 4.539 4.420 0.000 0.000 0.272 67 P C -1.477 175.823 177.300 0.001 0.000 1.230 67 P CA -0.815 62.286 63.100 0.001 0.000 0.788 67 P CB 1.662 33.362 31.700 0.001 0.000 0.949 68 S N 0.001 115.701 115.700 0.001 0.000 2.472 68 S HA 0.253 4.724 4.470 0.002 0.000 0.303 68 S C -0.525 174.075 174.600 0.001 0.000 1.099 68 S CA -0.526 57.674 58.200 0.001 0.000 1.077 68 S CB 0.863 64.064 63.200 0.001 0.000 1.031 68 S HN -0.062 8.248 8.310 0.000 0.000 0.487 69 S N 5.200 120.901 115.700 0.001 0.000 2.750 69 S HA 0.237 4.707 4.470 0.001 0.000 0.276 69 S C -0.457 174.144 174.600 0.001 0.000 1.165 69 S CA 0.346 58.547 58.200 0.001 0.000 1.047 69 S CB 0.782 63.983 63.200 0.001 0.000 1.056 69 S HN 0.348 8.659 8.310 0.002 0.000 0.481 70 G N 0.000 108.801 108.800 0.001 0.000 5.446 70 G HA2 0.000 nan 3.960 nan 0.000 0.244 70 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 70 G CA 0.000 45.101 45.100 0.001 0.000 0.502 70 G HN 0.000 8.291 8.290 0.001 0.000 0.925