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 2da5_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGPTK YKERAPEQLR ALESSFAQNP LPLDEELDRL RSETKMTRRE DATA SEQUENCE IDSWFSERRK KVNAEETKKS GPSSG 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 3.965 3.960 0.009 0.000 0.000 1 G C 0.000 174.909 174.900 0.015 0.000 0.000 1 G CA 0.000 45.106 45.100 0.010 0.000 0.000 2 S N 0.363 116.073 115.700 0.016 0.000 2.482 2 S HA 0.415 4.903 4.470 0.029 0.000 0.303 2 S C -1.492 173.123 174.600 0.026 0.000 1.091 2 S CA 0.104 58.319 58.200 0.025 0.000 1.057 2 S CB 1.222 64.437 63.200 0.025 0.000 1.031 2 S HN 0.032 8.349 8.310 0.013 0.000 0.485 3 S N 2.899 118.618 115.700 0.032 0.000 2.543 3 S HA 0.036 4.523 4.470 0.029 0.000 0.274 3 S C -2.240 172.382 174.600 0.036 0.000 1.149 3 S CA 0.525 58.743 58.200 0.030 0.000 0.866 3 S CB 0.879 64.092 63.200 0.021 0.000 1.111 3 S HN 0.151 8.484 8.310 0.038 0.000 0.457 4 G N 2.694 111.514 108.800 0.034 0.000 1.885 4 G HA2 0.139 4.118 3.960 0.030 0.000 0.309 4 G HA3 0.139 4.128 3.960 0.048 0.000 0.309 4 G C -1.294 173.622 174.900 0.027 0.000 1.751 4 G CA 0.385 45.507 45.100 0.036 0.000 0.949 4 G HN -0.093 8.215 8.290 0.030 0.000 0.564 5 S N 2.298 118.008 115.700 0.018 0.000 2.526 5 S HA 0.313 4.788 4.470 0.009 0.000 0.293 5 S C -0.309 174.293 174.600 0.003 0.000 1.092 5 S CA -0.433 57.773 58.200 0.009 0.000 0.980 5 S CB 2.100 65.304 63.200 0.006 0.000 1.048 5 S HN -0.042 8.278 8.310 0.017 0.000 0.483 6 S N 2.759 118.456 115.700 -0.006 0.000 2.536 6 S HA 0.285 4.750 4.470 -0.008 0.000 0.298 6 S C 0.443 175.032 174.600 -0.018 0.000 1.083 6 S CA -0.533 57.658 58.200 -0.013 0.000 0.995 6 S CB 1.854 65.040 63.200 -0.023 0.000 1.058 6 S HN 0.016 8.321 8.310 -0.008 0.000 0.488 7 G N 2.433 111.223 108.800 -0.017 0.000 2.629 7 G HA2 0.122 4.073 3.960 -0.014 0.000 0.213 7 G HA3 0.122 4.074 3.960 -0.012 0.000 0.213 7 G C -1.505 173.379 174.900 -0.026 0.000 1.425 7 G CA 0.229 45.319 45.100 -0.017 0.000 0.929 7 G HN 0.407 8.689 8.290 -0.014 0.000 0.527 8 P HA 0.051 4.453 4.420 -0.030 0.000 0.274 8 P C -1.446 175.812 177.300 -0.070 0.000 1.260 8 P CA -0.395 62.684 63.100 -0.035 0.000 0.793 8 P CB 0.718 32.407 31.700 -0.018 0.000 1.048 9 T N -1.524 112.970 114.554 -0.100 0.000 2.744 9 T HA 0.089 4.321 4.350 -0.196 0.000 0.291 9 T C -0.869 173.633 174.700 -0.329 0.000 0.957 9 T CA -0.600 61.373 62.100 -0.211 0.000 1.002 9 T CB 0.362 69.091 68.868 -0.232 0.000 0.919 9 T HN -0.068 8.130 8.240 -0.069 0.000 0.468 10 K N 4.645 124.826 120.400 -0.365 0.000 2.303 10 K HA 0.193 4.388 4.320 -0.207 0.000 0.233 10 K C -0.939 175.309 176.600 -0.587 0.000 1.046 10 K CA -1.040 55.052 56.287 -0.325 0.000 0.895 10 K CB 1.553 33.997 32.500 -0.092 0.000 1.220 10 K HN 0.338 8.414 8.250 -0.290 0.000 0.470 11 Y N -0.392 119.901 120.300 -0.012 0.000 2.488 11 Y HA 0.196 4.734 4.550 -0.020 0.000 0.330 11 Y C -0.622 175.273 175.900 -0.008 0.000 1.013 11 Y CA -0.456 57.636 58.100 -0.014 0.000 1.304 11 Y CB 0.258 38.709 38.460 -0.014 0.000 1.098 11 Y HN 0.269 8.672 8.280 0.205 0.000 0.498 12 K N 4.417 124.869 120.400 0.086 0.000 2.471 12 K HA 0.260 4.626 4.320 0.076 0.000 0.252 12 K C -0.680 175.954 176.600 0.056 0.000 0.938 12 K CA -0.424 55.903 56.287 0.065 0.000 0.796 12 K CB 1.731 34.257 32.500 0.043 0.000 1.161 12 K HN 0.234 8.504 8.250 0.034 0.000 0.425 13 E N 3.952 124.185 120.200 0.054 0.000 2.130 13 E HA 0.024 4.408 4.350 0.056 0.000 0.284 13 E C -0.078 176.552 176.600 0.050 0.000 1.018 13 E CA -0.385 56.045 56.400 0.051 0.000 0.817 13 E CB 0.632 30.356 29.700 0.041 0.000 1.078 13 E HN 0.164 8.555 8.360 0.053 0.000 0.396 14 R N 3.332 123.876 120.500 0.073 0.000 2.861 14 R HA -0.141 4.220 4.340 0.036 0.000 0.268 14 R C 0.070 176.380 176.300 0.016 0.000 1.027 14 R CA -0.391 55.739 56.100 0.050 0.000 1.163 14 R CB 0.229 30.575 30.300 0.075 0.000 1.060 14 R HN 0.300 8.632 8.270 0.103 0.000 0.483 15 A N 0.790 123.602 122.820 -0.014 0.000 2.313 15 A HA 0.206 4.522 4.320 -0.007 0.000 0.261 15 A C -0.672 176.896 177.584 -0.027 0.000 1.090 15 A CA -1.355 50.670 52.037 -0.019 0.000 0.807 15 A CB -0.043 18.941 19.000 -0.028 0.000 1.055 15 A HN 0.154 8.412 8.150 -0.028 -0.125 0.492 16 P HA -0.155 4.256 4.420 -0.014 0.000 0.221 16 P C 0.800 178.080 177.300 -0.033 0.000 1.150 16 P CA 1.854 64.943 63.100 -0.019 0.000 0.800 16 P CB 0.225 31.919 31.700 -0.010 0.000 0.787 17 E N -0.915 119.262 120.200 -0.040 0.000 2.060 17 E HA -0.081 4.245 4.350 -0.040 0.000 0.189 17 E C 2.345 178.900 176.600 -0.076 0.000 0.974 17 E CA 2.558 58.929 56.400 -0.047 0.000 0.808 17 E CB -1.021 28.656 29.700 -0.038 0.000 0.768 17 E HN 0.512 8.818 8.360 -0.035 0.033 0.453 18 Q N -0.653 119.090 119.800 -0.095 0.000 2.050 18 Q HA -0.310 3.946 4.340 -0.140 0.000 0.202 18 Q C 2.560 178.425 176.000 -0.225 0.000 0.980 18 Q CA 3.123 58.835 55.803 -0.152 0.000 0.840 18 Q CB -0.226 28.417 28.738 -0.157 0.000 0.898 18 Q HN 0.090 8.314 8.270 -0.077 0.000 0.424 19 L N -1.541 119.563 121.223 -0.199 0.000 1.971 19 L HA -0.447 3.646 4.340 -0.413 0.000 0.215 19 L C 1.769 178.535 176.870 -0.173 0.000 1.072 19 L CA 2.837 57.542 54.840 -0.225 0.000 0.758 19 L CB -0.431 41.581 42.059 -0.078 0.000 0.889 19 L HN -0.144 8.004 8.230 -0.137 0.000 0.433 20 R N -1.471 118.972 120.500 -0.094 0.000 2.190 20 R HA -0.506 3.815 4.340 -0.030 0.000 0.255 20 R C 2.028 178.287 176.300 -0.070 0.000 1.143 20 R CA 3.496 59.562 56.100 -0.057 0.000 0.965 20 R CB -0.409 29.867 30.300 -0.040 0.000 0.889 20 R HN -0.577 7.646 8.270 -0.079 0.000 0.448 21 A N -1.974 120.782 122.820 -0.106 0.000 1.897 21 A HA -0.171 4.117 4.320 -0.054 0.000 0.215 21 A C 2.118 179.621 177.584 -0.135 0.000 1.181 21 A CA 2.665 54.643 52.037 -0.098 0.000 0.620 21 A CB -0.818 18.121 19.000 -0.102 0.000 0.821 21 A HN -0.581 7.492 8.150 -0.122 0.004 0.443 22 L N -1.541 119.502 121.223 -0.300 0.000 1.961 22 L HA -0.447 3.669 4.340 -0.374 0.000 0.209 22 L C 2.279 179.008 176.870 -0.235 0.000 1.075 22 L CA 3.224 57.754 54.840 -0.517 0.000 0.749 22 L CB -0.508 40.765 42.059 -1.309 0.000 0.890 22 L HN -0.880 7.065 8.230 -0.335 0.084 0.433 23 E N -1.712 118.390 120.200 -0.164 0.000 2.136 23 E HA -0.522 4.007 4.350 0.300 0.000 0.202 23 E C 2.657 179.374 176.600 0.194 0.000 1.019 23 E CA 3.229 59.707 56.400 0.130 0.000 0.819 23 E CB -0.595 29.168 29.700 0.104 0.000 0.739 23 E HN 0.154 8.249 8.360 -0.272 0.101 0.458 24 S N -1.746 114.010 115.700 0.094 0.000 2.368 24 S HA -0.274 4.258 4.470 0.103 0.000 0.225 24 S C 2.234 176.917 174.600 0.139 0.000 1.030 24 S CA 2.726 60.984 58.200 0.097 0.000 0.999 24 S CB -0.178 63.049 63.200 0.045 0.000 0.844 24 S HN -0.569 7.743 8.310 0.023 0.012 0.459 25 S N 1.974 117.773 115.700 0.165 0.000 2.368 25 S HA -0.217 4.338 4.470 0.142 0.000 0.224 25 S C 1.758 176.564 174.600 0.344 0.000 1.029 25 S CA 2.865 61.198 58.200 0.221 0.000 0.988 25 S CB -0.179 63.178 63.200 0.261 0.000 0.838 25 S HN -0.279 8.001 8.310 0.115 0.098 0.462 26 F N 2.840 123.008 119.950 0.364 0.000 2.063 26 F HA -0.337 4.749 4.527 0.652 -0.168 0.298 26 F C 0.864 176.802 175.800 0.231 0.000 1.105 26 F CA 3.087 61.370 58.000 0.470 0.000 1.215 26 F CB -0.141 39.179 39.000 0.534 0.000 0.972 26 F HN 0.057 8.709 8.300 0.588 0.000 0.483 27 A N -3.065 119.849 122.820 0.157 0.000 1.915 27 A HA -0.321 3.953 4.320 -0.077 0.000 0.220 27 A C 2.033 179.571 177.584 -0.076 0.000 1.198 27 A CA 2.217 54.251 52.037 -0.005 0.000 0.647 27 A CB -0.385 18.654 19.000 0.065 0.000 0.825 27 A HN -0.515 7.827 8.150 0.320 0.000 0.456 28 Q N -2.630 117.159 119.800 -0.018 0.000 2.016 28 Q HA -0.190 4.126 4.340 -0.040 0.000 0.200 28 Q C 0.532 176.476 176.000 -0.094 0.000 0.978 28 Q CA 1.947 57.727 55.803 -0.039 0.000 0.833 28 Q CB 0.792 29.528 28.738 -0.003 0.000 0.895 28 Q HN -0.223 7.980 8.270 0.047 0.095 0.427 29 N N -5.834 112.800 118.700 -0.111 0.000 2.446 29 N HA 0.370 4.988 4.740 -0.202 0.000 0.272 29 N C -2.368 173.022 175.510 -0.200 0.000 1.127 29 N CA -2.115 50.833 53.050 -0.171 0.000 0.896 29 N CB 0.890 39.296 38.487 -0.135 0.000 1.658 29 N HN -0.574 7.779 8.380 -0.044 0.000 0.483 30 P HA -0.146 4.645 4.420 0.618 0.000 0.219 30 P C -1.606 175.488 177.300 -0.343 0.000 1.150 30 P CA 1.533 64.674 63.100 0.068 0.000 0.814 30 P CB 0.390 32.179 31.700 0.149 0.000 0.787 31 L N -2.186 118.838 121.223 -0.332 0.000 2.445 31 L HA 0.400 4.405 4.340 -0.558 0.000 0.252 31 L C -2.173 174.512 176.870 -0.308 0.000 1.105 31 L CA -2.799 51.825 54.840 -0.359 0.000 0.943 31 L CB 0.132 42.113 42.059 -0.130 0.000 1.277 31 L HN -0.456 7.645 8.230 -0.215 0.000 0.465 32 P HA 0.133 4.461 4.420 -0.153 0.000 0.272 32 P C -1.525 175.713 177.300 -0.103 0.000 1.223 32 P CA -0.564 62.414 63.100 -0.203 0.000 0.784 32 P CB 0.736 32.339 31.700 -0.163 0.000 0.923 33 L N 0.225 121.414 121.223 -0.056 0.000 2.470 33 L HA -0.086 4.237 4.340 -0.028 0.000 0.243 33 L C 1.437 178.304 176.870 -0.005 0.000 1.227 33 L CA -0.156 54.668 54.840 -0.027 0.000 0.824 33 L CB 0.263 42.309 42.059 -0.021 0.000 1.175 33 L HN -0.216 7.981 8.230 -0.055 0.000 0.503 34 D N -1.672 118.729 120.400 0.003 0.000 2.092 34 D HA -0.411 4.242 4.640 0.021 0.000 0.193 34 D C 1.682 177.989 176.300 0.013 0.000 0.994 34 D CA 3.372 57.379 54.000 0.013 0.000 0.828 34 D CB -0.842 39.964 40.800 0.011 0.000 0.963 34 D HN 0.271 8.640 8.370 -0.001 0.000 0.450 35 E N -1.018 119.186 120.200 0.006 0.000 2.026 35 E HA -0.448 3.906 4.350 0.007 0.000 0.206 35 E C 2.426 179.033 176.600 0.010 0.000 1.028 35 E CA 3.292 59.696 56.400 0.006 0.000 0.845 35 E CB -0.754 28.947 29.700 0.002 0.000 0.772 35 E HN 0.308 8.670 8.360 0.003 0.000 0.462 36 E N -0.437 119.768 120.200 0.009 0.000 2.171 36 E HA -0.250 4.109 4.350 0.015 0.000 0.197 36 E C 2.333 178.953 176.600 0.034 0.000 0.997 36 E CA 2.199 58.609 56.400 0.016 0.000 0.810 36 E CB -0.780 28.925 29.700 0.008 0.000 0.738 36 E HN 0.236 8.597 8.360 0.002 0.000 0.467 37 L N -1.542 119.704 121.223 0.038 0.000 2.109 37 L HA -0.292 4.100 4.340 0.087 0.000 0.207 37 L C 1.740 178.632 176.870 0.038 0.000 1.086 37 L CA 2.746 57.622 54.840 0.059 0.000 0.760 37 L CB -0.403 41.696 42.059 0.067 0.000 0.910 37 L HN -0.306 7.806 8.230 0.026 0.134 0.437 38 D N -0.646 119.768 120.400 0.025 0.000 2.149 38 D HA -0.355 4.294 4.640 0.015 0.000 0.198 38 D C 2.294 178.600 176.300 0.010 0.000 0.990 38 D CA 3.591 57.600 54.000 0.015 0.000 0.839 38 D CB 0.015 40.822 40.800 0.011 0.000 0.948 38 D HN 0.330 8.510 8.370 0.023 0.204 0.460 39 R N -1.838 118.669 120.500 0.012 0.000 2.057 39 R HA -0.173 4.169 4.340 0.003 0.000 0.229 39 R C 2.950 179.251 176.300 0.001 0.000 1.136 39 R CA 2.042 58.146 56.100 0.007 0.000 0.952 39 R CB -0.194 30.112 30.300 0.009 0.000 0.848 39 R HN -0.757 7.508 8.270 0.016 0.014 0.430 40 L N -0.119 121.108 121.223 0.007 0.000 2.079 40 L HA -0.351 3.975 4.340 -0.022 0.000 0.210 40 L C 1.934 178.788 176.870 -0.027 0.000 1.081 40 L CA 3.170 58.003 54.840 -0.012 0.000 0.752 40 L CB -0.674 41.388 42.059 0.005 0.000 0.896 40 L HN -0.614 7.629 8.230 0.021 0.000 0.433 41 R N -2.198 118.296 120.500 -0.011 0.000 2.185 41 R HA -0.393 3.932 4.340 -0.025 0.000 0.247 41 R C 2.391 178.678 176.300 -0.021 0.000 1.159 41 R CA 3.265 59.356 56.100 -0.015 0.000 0.988 41 R CB -0.516 29.784 30.300 0.000 0.000 0.871 41 R HN 0.288 8.551 8.270 0.005 0.010 0.458 42 S N -2.193 113.496 115.700 -0.018 0.000 2.355 42 S HA -0.179 4.282 4.470 -0.015 0.000 0.222 42 S C 1.434 176.018 174.600 -0.027 0.000 1.031 42 S CA 2.888 61.077 58.200 -0.018 0.000 0.993 42 S CB -0.160 63.033 63.200 -0.013 0.000 0.859 42 S HN -0.294 7.851 8.310 -0.013 0.156 0.453 43 E N -0.514 119.664 120.200 -0.036 0.000 2.042 43 E HA -0.131 4.196 4.350 -0.038 0.000 0.189 43 E C 2.043 178.605 176.600 -0.064 0.000 0.974 43 E CA 1.801 58.172 56.400 -0.047 0.000 0.806 43 E CB 0.504 30.172 29.700 -0.053 0.000 0.769 43 E HN -0.411 7.839 8.360 -0.035 0.088 0.451 44 T N -4.231 110.272 114.554 -0.085 0.000 2.881 44 T HA -0.222 4.053 4.350 -0.125 0.000 0.270 44 T C 0.531 175.187 174.700 -0.073 0.000 1.068 44 T CA 1.257 63.291 62.100 -0.110 0.000 1.131 44 T CB 0.395 69.169 68.868 -0.156 0.000 0.871 44 T HN -0.012 8.178 8.240 -0.083 0.000 0.479 45 K N -2.541 117.829 120.400 -0.050 0.000 3.071 45 K HA -0.362 4.067 4.320 -0.025 -0.124 0.265 45 K C -0.842 175.741 176.600 -0.029 0.000 1.060 45 K CA 1.246 57.513 56.287 -0.033 0.000 0.767 45 K CB -2.329 30.153 32.500 -0.030 0.000 1.241 45 K HN 0.007 8.094 8.250 -0.048 0.134 0.486 46 M N -3.940 115.641 119.600 -0.030 0.000 2.819 46 M HA 0.504 5.072 4.480 -0.014 -0.096 0.300 46 M C -0.746 175.552 176.300 -0.003 0.000 1.237 46 M CA -1.064 54.225 55.300 -0.019 0.000 0.813 46 M CB 5.091 37.673 32.600 -0.030 0.000 1.755 46 M HN -0.829 7.428 8.290 -0.036 0.011 0.484 47 T N -3.864 110.696 114.554 0.009 0.000 2.944 47 T HA 0.365 4.724 4.350 0.016 0.000 0.284 47 T C 1.140 175.861 174.700 0.036 0.000 1.010 47 T CA -2.186 59.926 62.100 0.019 0.000 1.025 47 T CB 2.581 71.460 68.868 0.019 0.000 1.079 47 T HN 0.141 8.630 8.240 0.009 -0.243 0.516 48 R N 2.545 123.069 120.500 0.040 0.000 2.134 48 R HA -0.454 3.929 4.340 0.071 0.000 0.248 48 R C 2.215 178.559 176.300 0.073 0.000 1.143 48 R CA 4.307 60.441 56.100 0.058 0.000 0.957 48 R CB -0.894 29.434 30.300 0.046 0.000 0.867 48 R HN 0.700 8.989 8.270 0.031 0.000 0.441 49 R N -3.231 117.302 120.500 0.055 0.000 2.081 49 R HA -0.208 4.171 4.340 0.064 0.000 0.235 49 R C 2.356 178.697 176.300 0.070 0.000 1.131 49 R CA 2.863 58.997 56.100 0.058 0.000 0.960 49 R CB -0.893 29.431 30.300 0.039 0.000 0.856 49 R HN 0.367 8.658 8.270 0.043 0.004 0.436 50 E N 0.335 120.570 120.200 0.058 0.000 2.017 50 E HA -0.312 4.072 4.350 0.056 0.000 0.193 50 E C 2.572 179.228 176.600 0.092 0.000 0.997 50 E CA 2.677 59.112 56.400 0.058 0.000 0.804 50 E CB -0.116 29.602 29.700 0.031 0.000 0.757 50 E HN -0.864 7.437 8.360 0.046 0.087 0.448 51 I N -0.416 120.208 120.570 0.089 0.000 2.127 51 I HA -0.536 3.658 4.170 0.041 0.000 0.241 51 I C 1.788 178.081 176.117 0.294 0.000 1.075 51 I CA 4.441 65.816 61.300 0.126 0.000 1.334 51 I CB -0.096 37.979 38.000 0.126 0.000 1.040 51 I HN 0.063 8.314 8.210 0.068 0.000 0.405 52 D N -0.939 119.627 120.400 0.277 0.000 2.133 52 D HA -0.457 4.442 4.640 0.433 0.000 0.192 52 D C 2.205 178.672 176.300 0.278 0.000 1.001 52 D CA 3.726 57.909 54.000 0.305 0.000 0.844 52 D CB -0.167 40.734 40.800 0.169 0.000 0.944 52 D HN 0.043 8.532 8.370 0.198 0.000 0.447 53 S N -0.667 115.144 115.700 0.186 0.000 2.370 53 S HA -0.273 4.253 4.470 0.094 0.000 0.226 53 S C 1.852 176.527 174.600 0.125 0.000 1.033 53 S CA 3.154 61.428 58.200 0.123 0.000 1.011 53 S CB -0.208 63.039 63.200 0.079 0.000 0.852 53 S HN -0.533 7.868 8.310 0.160 0.005 0.457 54 W N 3.122 124.393 121.300 -0.048 0.000 2.311 54 W HA -0.448 4.125 4.660 -0.145 0.000 0.326 54 W C 1.538 177.958 176.519 -0.164 0.000 1.239 54 W CA 4.411 61.657 57.345 -0.165 0.000 1.258 54 W CB -0.503 28.774 29.460 -0.306 0.000 1.165 54 W HN -0.703 7.563 8.180 0.289 0.087 0.466 55 F N -3.350 116.764 119.950 0.273 0.000 2.043 55 F HA -0.671 3.679 4.527 -0.295 0.000 0.297 55 F C 2.519 178.225 175.800 -0.157 0.000 1.118 55 F CA 4.113 62.131 58.000 0.030 0.000 1.202 55 F CB -0.575 38.602 39.000 0.295 0.000 0.965 55 F HN -0.564 8.029 8.300 0.488 0.000 0.482 56 S N -3.991 111.800 115.700 0.153 0.000 2.440 56 S HA -0.360 4.150 4.470 0.066 0.000 0.238 56 S C 0.893 175.444 174.600 -0.082 0.000 1.010 56 S CA 2.960 61.186 58.200 0.043 0.000 0.972 56 S CB -0.082 63.151 63.200 0.055 0.000 0.774 56 S HN -0.444 8.023 8.310 0.261 0.000 0.501 57 E N -3.045 117.036 120.200 -0.199 0.000 2.364 57 E HA 0.035 4.269 4.350 -0.193 0.000 0.196 57 E C 1.185 177.517 176.600 -0.447 0.000 0.990 57 E CA 0.765 56.997 56.400 -0.279 0.000 0.886 57 E CB 0.680 30.220 29.700 -0.266 0.000 0.866 57 E HN -0.179 7.866 8.360 -0.205 0.192 0.493 58 R N -0.066 120.003 120.500 -0.719 0.000 2.051 58 R HA 0.058 3.942 4.340 -0.760 0.000 0.218 58 R C 1.671 177.637 176.300 -0.555 0.000 1.188 58 R CA 1.600 57.137 56.100 -0.937 0.000 0.992 58 R CB 0.369 29.462 30.300 -2.013 0.000 0.883 58 R HN 0.200 7.818 8.270 -0.710 0.226 0.444 59 R N -0.333 119.930 120.500 -0.395 0.000 2.185 59 R HA -0.386 4.110 4.340 0.261 0.000 0.247 59 R C 2.199 178.514 176.300 0.025 0.000 1.159 59 R CA 3.056 59.196 56.100 0.067 0.000 0.988 59 R CB -0.613 29.902 30.300 0.359 0.000 0.871 59 R HN 0.370 8.274 8.270 -0.444 0.099 0.458 60 K N -3.130 117.229 120.400 -0.069 0.000 2.186 60 K HA -0.111 4.203 4.320 -0.010 0.000 0.202 60 K C 1.696 178.255 176.600 -0.069 0.000 1.052 60 K CA 2.314 58.571 56.287 -0.051 0.000 0.965 60 K CB -0.403 32.059 32.500 -0.064 0.000 0.746 60 K HN -0.466 7.662 8.250 -0.137 0.040 0.457 61 K N 0.334 120.658 120.400 -0.127 0.000 2.103 61 K HA -0.182 4.087 4.320 -0.086 0.000 0.204 61 K C 2.043 178.604 176.600 -0.066 0.000 1.052 61 K CA 2.891 59.110 56.287 -0.112 0.000 0.945 61 K CB 0.287 32.683 32.500 -0.172 0.000 0.722 61 K HN -0.169 7.834 8.250 -0.194 0.131 0.443 62 V N -1.700 118.183 119.914 -0.052 0.000 2.970 62 V HA -0.309 3.813 4.120 0.003 0.000 0.260 62 V C 1.435 177.549 176.094 0.033 0.000 1.100 62 V CA 3.318 65.626 62.300 0.013 0.000 1.122 62 V CB -0.831 31.046 31.823 0.090 0.000 0.721 62 V HN -0.062 8.075 8.190 -0.088 0.000 0.483 63 N N -0.862 117.852 118.700 0.024 0.000 2.376 63 N HA -0.063 4.698 4.740 0.034 0.000 0.177 63 N C 0.334 175.849 175.510 0.009 0.000 1.024 63 N CA 1.834 54.898 53.050 0.024 0.000 0.893 63 N CB 0.119 38.621 38.487 0.025 0.000 0.980 63 N HN -0.361 7.865 8.380 0.008 0.159 0.439 64 A N -1.579 121.240 122.820 -0.003 0.000 1.924 64 A HA 0.120 4.439 4.320 -0.002 0.000 0.211 64 A C -0.515 177.068 177.584 -0.002 0.000 1.198 64 A CA 0.420 52.454 52.037 -0.005 0.000 0.657 64 A CB 0.831 19.822 19.000 -0.014 0.000 0.852 64 A HN -0.763 7.246 8.150 -0.010 0.136 0.454 65 E N -1.903 118.294 120.200 -0.005 0.000 2.494 65 E HA -0.319 4.030 4.350 -0.002 0.000 0.262 65 E C -0.306 176.298 176.600 0.006 0.000 1.294 65 E CA 0.576 56.975 56.400 -0.001 0.000 1.062 65 E CB 0.374 30.072 29.700 -0.002 0.000 0.982 65 E HN -0.479 7.875 8.360 -0.011 0.000 0.495 66 E N -2.286 117.919 120.200 0.007 0.000 2.476 66 E HA -0.324 4.031 4.350 0.009 0.000 0.251 66 E C -1.371 175.234 176.600 0.008 0.000 1.130 66 E CA 0.324 56.730 56.400 0.010 0.000 0.736 66 E CB -0.764 28.945 29.700 0.014 0.000 1.298 66 E HN 0.523 8.887 8.360 0.006 0.000 0.400 67 T N -0.163 114.395 114.554 0.005 0.000 2.933 67 T HA -0.203 4.150 4.350 0.005 0.000 0.306 67 T C 1.353 176.056 174.700 0.005 0.000 1.045 67 T CA 1.192 63.295 62.100 0.005 0.000 1.143 67 T CB 0.326 69.196 68.868 0.003 0.000 1.003 67 T HN -0.277 7.953 8.240 0.005 0.013 0.540 68 K N 5.098 125.500 120.400 0.005 0.000 2.071 68 K HA -0.488 3.835 4.320 0.005 0.000 0.217 68 K C -0.068 176.535 176.600 0.004 0.000 1.054 68 K CA 2.365 58.654 56.287 0.004 0.000 0.937 68 K CB -0.338 32.165 32.500 0.004 0.000 0.719 68 K HN 0.258 8.511 8.250 0.004 0.000 0.454 69 K N -0.695 119.707 120.400 0.003 0.000 2.339 69 K HA -0.129 4.193 4.320 0.003 0.000 0.260 69 K C -0.335 176.267 176.600 0.004 0.000 0.989 69 K CA 0.494 56.783 56.287 0.003 0.000 0.888 69 K CB 0.353 32.855 32.500 0.003 0.000 0.983 69 K HN -0.470 7.783 8.250 0.003 -0.001 0.515 70 S N 0.688 116.389 115.700 0.003 0.000 2.681 70 S HA -0.008 4.464 4.470 0.004 0.000 0.313 70 S C -0.144 174.458 174.600 0.003 0.000 1.137 70 S CA -0.256 57.946 58.200 0.003 0.000 1.045 70 S CB -0.655 62.547 63.200 0.003 0.000 1.208 70 S HN 0.227 8.539 8.310 0.003 0.000 0.523 71 G N 5.599 114.402 108.800 0.004 0.000 3.749 71 G HA2 0.300 4.262 3.960 0.003 0.000 0.339 71 G HA3 0.300 4.262 3.960 0.003 0.000 0.339 71 G C -2.526 172.377 174.900 0.004 0.000 1.513 71 G CA -1.500 43.602 45.100 0.003 0.000 1.035 71 G HN -0.269 8.024 8.290 0.004 0.000 0.480 72 P HA 0.200 4.623 4.420 0.006 0.000 0.266 72 P C -1.217 176.085 177.300 0.004 0.000 1.419 72 P CA 0.084 63.187 63.100 0.005 0.000 1.112 72 P CB -0.344 31.358 31.700 0.004 0.000 1.438 73 S N 2.182 117.884 115.700 0.005 0.000 2.776 73 S HA 0.173 4.646 4.470 0.004 0.000 0.292 73 S C -1.537 173.066 174.600 0.006 0.000 1.187 73 S CA -0.692 57.511 58.200 0.004 0.000 0.834 73 S CB 2.454 65.656 63.200 0.003 0.000 1.199 73 S HN -0.277 8.037 8.310 0.006 0.000 0.514 74 S N 2.586 118.289 115.700 0.005 0.000 2.946 74 S HA -0.143 4.332 4.470 0.008 0.000 0.349 74 S C 0.898 175.502 174.600 0.006 0.000 1.189 74 S CA 1.036 59.240 58.200 0.006 0.000 1.285 74 S CB -0.350 62.853 63.200 0.005 0.000 1.010 74 S HN 0.106 8.418 8.310 0.004 0.000 0.538 75 G N 0.000 108.806 108.800 0.010 0.000 5.446 75 G HA2 0.000 nan 3.960 nan 0.000 0.244 75 G HA3 0.000 3.967 3.960 0.011 0.000 0.244 75 G CA 0.000 45.107 45.100 0.012 0.000 0.502 75 G HN 0.000 8.297 8.290 0.012 0.000 0.925