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 2csv_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGQLL EPIRDFEARK CPVHGKTMEL FCQTDQTCIC YLCMFQEHKN DATA SEQUENCE HSTVTVEEAK AEKETESGPS SG 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 -0.002 0.000 0.000 1 G C 0.000 174.899 174.900 -0.002 0.000 0.000 1 G CA 0.000 45.099 45.100 -0.002 0.000 0.000 2 S N -0.451 115.248 115.700 -0.002 0.000 2.510 2 S HA 0.059 4.527 4.470 -0.003 0.000 0.230 2 S C 1.031 175.629 174.600 -0.003 0.000 1.066 2 S CA 0.383 58.582 58.200 -0.003 0.000 0.941 2 S CB 0.366 63.565 63.200 -0.002 0.000 0.829 2 S HN 0.014 8.323 8.310 -0.002 0.000 0.530 3 S N 2.102 117.800 115.700 -0.002 0.000 2.550 3 S HA -0.128 4.340 4.470 -0.002 0.000 0.285 3 S C -0.261 174.338 174.600 -0.003 0.000 1.326 3 S CA 0.581 58.780 58.200 -0.002 0.000 1.037 3 S CB 0.569 63.768 63.200 -0.002 0.000 0.838 3 S HN -0.150 8.159 8.310 -0.002 0.000 0.519 4 G N 2.939 111.737 108.800 -0.003 0.000 2.301 4 G HA2 -0.043 3.915 3.960 -0.003 0.000 0.194 4 G HA3 -0.043 3.915 3.960 -0.003 0.000 0.194 4 G C -1.838 173.060 174.900 -0.003 0.000 1.266 4 G CA -0.619 44.480 45.100 -0.003 0.000 1.210 4 G HN 0.211 8.499 8.290 -0.003 0.000 0.524 5 S N 0.607 116.305 115.700 -0.004 0.000 2.715 5 S HA 0.322 4.790 4.470 -0.004 0.000 0.307 5 S C -1.139 173.458 174.600 -0.005 0.000 1.119 5 S CA -0.555 57.642 58.200 -0.004 0.000 0.937 5 S CB 1.723 64.920 63.200 -0.004 0.000 1.150 5 S HN 0.209 8.517 8.310 -0.004 0.000 0.521 6 S N 1.442 117.139 115.700 -0.005 0.000 2.603 6 S HA 0.270 4.737 4.470 -0.006 0.000 0.274 6 S C 0.246 174.841 174.600 -0.007 0.000 1.168 6 S CA -0.149 58.047 58.200 -0.006 0.000 0.963 6 S CB 2.208 65.404 63.200 -0.006 0.000 1.078 6 S HN 0.125 8.431 8.310 -0.006 0.000 0.477 7 G N 1.589 110.384 108.800 -0.008 0.000 2.910 7 G HA2 -0.205 3.749 3.960 -0.010 0.000 0.206 7 G HA3 -0.205 3.749 3.960 -0.010 0.000 0.206 7 G C -0.707 174.186 174.900 -0.011 0.000 1.406 7 G CA 0.446 45.540 45.100 -0.010 0.000 0.816 7 G HN 0.231 8.516 8.290 -0.008 0.000 0.669 8 Q N -1.863 117.930 119.800 -0.012 0.000 2.385 8 Q HA -0.249 4.082 4.340 -0.015 0.000 0.311 8 Q C -0.873 175.118 176.000 -0.016 0.000 1.259 8 Q CA 0.231 56.026 55.803 -0.014 0.000 0.921 8 Q CB -1.296 27.435 28.738 -0.011 0.000 1.209 8 Q HN -0.179 8.084 8.270 -0.012 0.000 0.473 9 L N -0.477 120.736 121.223 -0.018 0.000 2.464 9 L HA -0.065 4.265 4.340 -0.017 0.000 0.264 9 L C -0.960 175.895 176.870 -0.026 0.000 1.199 9 L CA 1.038 55.866 54.840 -0.020 0.000 0.818 9 L CB 0.848 42.895 42.059 -0.020 0.000 1.102 9 L HN -0.479 7.728 8.230 -0.017 0.012 0.473 10 L N -0.805 120.402 121.223 -0.027 0.000 2.794 10 L HA 0.354 4.667 4.340 -0.045 0.000 0.261 10 L C -1.699 175.152 176.870 -0.032 0.000 0.989 10 L CA -0.267 54.552 54.840 -0.035 0.000 0.900 10 L CB 1.814 43.855 42.059 -0.031 0.000 1.473 10 L HN -0.329 7.888 8.230 -0.022 0.000 0.414 11 E N 0.320 120.495 120.200 -0.042 0.000 2.335 11 E HA 0.422 4.760 4.350 -0.020 0.000 0.280 11 E C -2.291 174.289 176.600 -0.033 0.000 0.918 11 E CA -1.389 54.993 56.400 -0.031 0.000 0.765 11 E CB 1.337 31.019 29.700 -0.029 0.000 1.218 11 E HN 0.271 8.597 8.360 -0.057 0.000 0.425 12 P HA 0.217 4.636 4.420 -0.002 0.000 0.288 12 P C -0.553 176.764 177.300 0.028 0.000 1.291 12 P CA -0.697 62.405 63.100 0.005 0.000 0.766 12 P CB 0.599 32.307 31.700 0.014 0.000 1.242 13 I N -0.968 119.639 120.570 0.063 0.000 2.278 13 I HA 0.064 4.335 4.170 0.169 0.000 0.296 13 I C -0.013 176.162 176.117 0.096 0.000 1.121 13 I CA 0.412 61.787 61.300 0.126 0.000 1.267 13 I CB -1.295 36.803 38.000 0.163 0.000 1.447 13 I HN 0.057 8.299 8.210 0.054 0.000 0.509 14 R N 9.174 129.731 120.500 0.095 0.000 2.167 14 R HA 0.009 4.381 4.340 0.053 0.000 0.195 14 R C 0.064 176.405 176.300 0.069 0.000 1.027 14 R CA 0.933 57.072 56.100 0.065 0.000 1.114 14 R CB 1.286 31.614 30.300 0.046 0.000 1.075 14 R HN 0.502 8.839 8.270 0.112 0.000 0.538 15 D N -1.729 118.728 120.400 0.095 0.000 2.556 15 D HA -0.043 4.628 4.640 0.051 0.000 0.237 15 D C -0.349 176.024 176.300 0.122 0.000 1.296 15 D CA -0.313 53.735 54.000 0.080 0.000 0.807 15 D CB -0.252 40.584 40.800 0.059 0.000 1.084 15 D HN 0.049 8.489 8.370 0.118 0.000 0.510 16 F N 2.247 122.201 119.950 0.006 0.000 2.179 16 F HA -0.104 4.427 4.527 0.007 0.000 0.292 16 F C -0.085 175.723 175.800 0.013 0.000 1.089 16 F CA 1.388 59.394 58.000 0.009 0.000 1.295 16 F CB 0.521 39.526 39.000 0.008 0.000 1.041 16 F HN -0.304 8.155 8.300 0.265 0.000 0.487 17 E N -1.643 118.470 120.200 -0.146 0.000 2.989 17 E HA 0.289 4.409 4.350 -0.383 0.000 0.207 17 E C -1.064 175.485 176.600 -0.085 0.000 0.989 17 E CA -0.605 55.653 56.400 -0.236 0.000 1.186 17 E CB -0.183 29.419 29.700 -0.165 0.000 1.141 17 E HN 0.112 8.526 8.360 0.089 0.000 0.454 18 A N -1.263 121.525 122.820 -0.054 0.000 2.419 18 A HA 0.122 4.430 4.320 -0.021 0.000 0.233 18 A C -0.143 177.422 177.584 -0.032 0.000 1.217 18 A CA 0.367 52.390 52.037 -0.023 0.000 0.944 18 A CB 0.580 19.583 19.000 0.005 0.000 1.025 18 A HN -0.153 7.901 8.150 -0.057 0.062 0.524 19 R N 0.526 120.995 120.500 -0.051 0.000 2.825 19 R HA 0.141 4.463 4.340 -0.029 0.000 0.261 19 R C -1.355 174.908 176.300 -0.061 0.000 1.341 19 R CA -1.182 54.891 56.100 -0.045 0.000 1.353 19 R CB -1.842 28.434 30.300 -0.039 0.000 1.191 19 R HN 0.110 8.335 8.270 -0.075 0.000 0.590 20 K N 0.490 120.859 120.400 -0.052 0.000 2.295 20 K HA 0.238 4.725 4.320 -0.084 -0.218 0.239 20 K C -0.924 175.645 176.600 -0.051 0.000 0.991 20 K CA -1.529 54.721 56.287 -0.062 0.000 0.845 20 K CB 2.828 35.299 32.500 -0.049 0.000 1.197 20 K HN -0.370 7.856 8.250 -0.039 0.000 0.441 21 C N 3.700 122.964 119.300 -0.061 0.000 2.648 21 C HA 0.192 4.632 4.460 -0.033 0.000 0.415 21 C C -0.463 174.517 174.990 -0.016 0.000 1.366 21 C CA -2.387 56.614 59.018 -0.030 0.000 1.756 21 C CB -0.403 27.338 27.740 0.002 0.000 2.549 21 C HN 0.368 8.491 8.230 -0.090 0.054 0.597 22 P HA -0.053 4.352 4.420 -0.025 0.000 0.230 22 P C -0.831 176.436 177.300 -0.056 0.000 1.158 22 P CA 1.972 65.055 63.100 -0.030 0.000 0.769 22 P CB 0.101 31.787 31.700 -0.023 0.000 0.807 23 V N -3.201 116.661 119.914 -0.086 0.000 2.795 23 V HA -0.117 3.904 4.120 -0.165 0.000 0.243 23 V C 0.702 176.606 176.094 -0.317 0.000 1.069 23 V CA 1.772 63.946 62.300 -0.210 0.000 1.089 23 V CB 0.762 32.415 31.823 -0.284 0.000 0.756 23 V HN -0.395 7.707 8.190 -0.050 0.059 0.471 24 H N -2.346 116.696 119.070 -0.047 0.000 2.430 24 H HA 0.176 4.716 4.556 -0.026 0.000 0.297 24 H C 0.207 175.508 175.328 -0.045 0.000 1.016 24 H CA 0.839 56.859 56.048 -0.046 0.000 1.294 24 H CB 1.900 31.617 29.762 -0.076 0.000 1.465 24 H HN -0.715 7.562 8.280 -0.005 0.000 0.547 25 G N -2.638 106.198 108.800 0.060 0.000 2.148 25 G HA2 -0.336 3.722 3.960 -0.004 0.000 0.203 25 G HA3 -0.336 3.636 3.960 0.020 0.000 0.203 25 G C -1.434 173.461 174.900 -0.008 0.000 0.993 25 G CA -0.153 44.956 45.100 0.014 0.000 0.661 25 G HN 0.037 8.265 8.290 0.058 0.096 0.518 26 K N 0.322 120.692 120.400 -0.051 0.000 2.183 26 K HA 0.126 4.432 4.320 -0.023 0.000 0.274 26 K C 0.406 176.908 176.600 -0.164 0.000 1.009 26 K CA -1.450 54.768 56.287 -0.115 0.000 0.888 26 K CB 0.158 32.484 32.500 -0.291 0.000 1.078 26 K HN -0.345 7.841 8.250 -0.039 0.041 0.459 27 T N 7.240 121.743 114.554 -0.084 0.000 2.656 27 T HA -0.377 4.076 4.350 -0.097 -0.161 0.263 27 T C -0.127 174.499 174.700 -0.122 0.000 1.017 27 T CA 2.189 64.234 62.100 -0.091 0.000 1.216 27 T CB -0.117 68.703 68.868 -0.080 0.000 0.989 27 T HN 0.487 8.711 8.240 -0.028 0.000 0.507 28 M N 8.266 127.793 119.600 -0.122 0.000 2.364 28 M HA -0.258 4.106 4.480 -0.194 0.000 0.342 28 M C -0.488 175.776 176.300 -0.059 0.000 1.601 28 M CA 1.575 56.803 55.300 -0.120 0.000 1.156 28 M CB -0.429 32.119 32.600 -0.086 0.000 1.912 28 M HN 0.491 8.603 8.290 -0.102 0.117 0.460 29 E N 1.143 121.323 120.200 -0.032 0.000 2.651 29 E HA 0.228 4.584 4.350 0.010 0.000 0.208 29 E C -1.224 175.393 176.600 0.029 0.000 0.997 29 E CA -1.115 55.297 56.400 0.021 0.000 1.020 29 E CB 0.158 29.902 29.700 0.074 0.000 1.052 29 E HN 0.301 8.622 8.360 -0.064 0.000 0.465 30 L N -1.437 119.789 121.223 0.004 0.000 2.322 30 L HA 0.314 4.776 4.340 0.053 -0.090 0.252 30 L C -2.134 174.785 176.870 0.081 0.000 1.055 30 L CA -0.554 54.298 54.840 0.020 0.000 0.849 30 L CB 4.359 46.387 42.059 -0.052 0.000 1.446 30 L HN -0.647 7.497 8.230 -0.026 0.071 0.416 31 F N 0.870 120.765 119.950 -0.092 0.000 2.607 31 F HA 0.505 5.098 4.527 -0.120 -0.138 0.322 31 F C -1.752 173.990 175.800 -0.097 0.000 1.176 31 F CA -1.169 56.773 58.000 -0.095 0.000 0.977 31 F CB 3.039 42.004 39.000 -0.059 0.000 1.242 31 F HN 0.001 8.368 8.300 0.112 0.000 0.465 32 C N 8.362 127.201 119.300 -0.768 0.000 2.676 32 C HA -0.048 4.227 4.460 -0.308 0.000 0.416 32 C C 0.007 174.616 174.990 -0.636 0.000 1.299 32 C CA 0.465 59.141 59.018 -0.570 0.000 2.048 32 C CB 2.034 29.479 27.740 -0.493 0.000 2.713 32 C HN 1.000 8.731 8.230 -0.832 0.000 0.624 33 Q N 5.710 125.363 119.800 -0.245 0.000 2.384 33 Q HA 0.077 4.378 4.340 -0.064 0.000 0.207 33 Q C 0.934 176.852 176.000 -0.137 0.000 0.904 33 Q CA 1.763 57.499 55.803 -0.112 0.000 0.933 33 Q CB 0.766 29.504 28.738 0.001 0.000 1.077 33 Q HN 0.441 8.623 8.270 -0.147 0.000 0.522 34 T N 1.447 115.871 114.554 -0.217 0.000 2.770 34 T HA -0.117 4.101 4.350 -0.221 0.000 0.258 34 T C 0.499 175.040 174.700 -0.265 0.000 1.039 34 T CA 3.342 65.255 62.100 -0.313 0.000 1.143 34 T CB 0.370 68.776 68.868 -0.770 0.000 0.866 34 T HN -0.511 7.564 8.240 -0.209 0.040 0.428 35 D N -2.313 117.933 120.400 -0.256 0.000 2.363 35 D HA 0.131 4.695 4.640 -0.127 0.000 0.214 35 D C -1.375 174.818 176.300 -0.178 0.000 1.093 35 D CA -0.613 53.291 54.000 -0.160 0.000 0.837 35 D CB -0.197 40.560 40.800 -0.071 0.000 0.948 35 D HN -0.667 7.540 8.370 -0.271 0.000 0.507 36 Q N -2.859 116.756 119.800 -0.309 0.000 2.423 36 Q HA -0.438 3.584 4.340 -0.902 -0.223 0.332 36 Q C -0.659 175.098 176.000 -0.406 0.000 1.355 36 Q CA 1.385 56.968 55.803 -0.366 0.000 0.947 36 Q CB -1.684 27.153 28.738 0.166 0.000 1.189 36 Q HN -0.014 7.990 8.270 -0.323 0.072 0.418 37 T N -3.418 110.696 114.554 -0.733 0.000 2.916 37 T HA 0.222 4.581 4.350 0.015 0.000 0.292 37 T C -1.696 172.794 174.700 -0.349 0.000 1.055 37 T CA -1.958 59.967 62.100 -0.292 0.000 1.009 37 T CB 2.948 71.739 68.868 -0.129 0.000 1.118 37 T HN -0.655 7.151 8.240 -0.897 -0.103 0.497 38 C N 3.744 123.041 119.300 -0.006 0.000 2.601 38 C HA 0.279 4.937 4.460 0.101 -0.137 0.409 38 C C -0.293 174.625 174.990 -0.120 0.000 1.293 38 C CA 0.306 59.340 59.018 0.026 0.000 2.101 38 C CB 0.708 28.500 27.740 0.088 0.000 2.639 38 C HN 0.340 8.608 8.230 0.064 0.000 0.592 39 I N -3.656 116.815 120.570 -0.165 0.000 3.004 39 I HA 0.480 4.558 4.170 -0.154 0.000 0.305 39 I C -1.763 174.220 176.117 -0.223 0.000 1.312 39 I CA -2.240 58.928 61.300 -0.220 0.000 0.992 39 I CB 3.150 40.899 38.000 -0.418 0.000 1.282 39 I HN -0.067 8.073 8.210 -0.117 0.000 0.449 40 C N -1.554 117.580 119.300 -0.277 0.000 2.345 40 C HA 0.372 4.585 4.460 -0.413 0.000 0.369 40 C C 1.123 175.785 174.990 -0.546 0.000 1.273 40 C CA -2.447 56.284 59.018 -0.478 0.000 2.310 40 C CB 2.609 29.966 27.740 -0.638 0.000 2.219 40 C HN 0.376 8.478 8.230 -0.214 0.000 0.587 41 Y N -2.020 118.086 120.300 -0.323 0.000 2.224 41 Y HA -0.341 3.784 4.550 -0.707 0.000 0.289 41 Y C 1.311 176.599 175.900 -1.019 0.000 1.146 41 Y CA 2.840 60.578 58.100 -0.605 0.000 1.182 41 Y CB -1.110 37.210 38.460 -0.234 0.000 0.983 41 Y HN 0.455 7.899 8.280 -1.394 0.000 0.524 42 L N -2.765 118.165 121.223 -0.488 0.000 2.362 42 L HA -0.222 4.202 4.340 0.141 0.000 0.219 42 L C 1.305 177.941 176.870 -0.390 0.000 1.134 42 L CA 1.626 56.262 54.840 -0.339 0.000 0.807 42 L CB -0.708 40.962 42.059 -0.648 0.000 0.927 42 L HN -0.444 7.303 8.230 -0.781 0.015 0.447 43 C N -0.640 118.424 119.300 -0.394 0.000 2.544 43 C HA -0.243 4.258 4.460 0.067 0.000 0.280 43 C C 2.212 177.151 174.990 -0.085 0.000 1.295 43 C CA 3.604 62.569 59.018 -0.088 0.000 1.702 43 C CB -0.758 26.988 27.740 0.009 0.000 2.090 43 C HN -0.343 7.407 8.230 -0.500 0.180 0.493 44 M N 0.223 119.646 119.600 -0.296 0.000 2.426 44 M HA -0.299 4.278 4.480 -0.023 -0.111 0.261 44 M C 1.010 177.279 176.300 -0.051 0.000 1.068 44 M CA 3.518 58.694 55.300 -0.206 0.000 1.066 44 M CB -0.762 31.646 32.600 -0.321 0.000 1.399 44 M HN -0.393 7.639 8.290 -0.430 0.000 0.449 45 F N -3.993 115.980 119.950 0.037 0.000 2.317 45 F HA -0.044 4.497 4.527 0.023 0.000 0.293 45 F C 0.850 176.660 175.800 0.016 0.000 1.085 45 F CA 0.788 58.802 58.000 0.024 0.000 1.390 45 F CB -0.488 38.524 39.000 0.020 0.000 1.077 45 F HN -0.723 7.262 8.300 -0.415 0.066 0.517 46 Q N -3.094 116.810 119.800 0.173 0.000 2.563 46 Q HA -0.006 4.388 4.340 0.089 0.000 0.186 46 Q C 1.848 177.866 176.000 0.031 0.000 0.805 46 Q CA 0.580 56.445 55.803 0.103 0.000 0.828 46 Q CB 1.472 30.285 28.738 0.125 0.000 1.157 46 Q HN -0.437 7.804 8.270 0.126 0.105 0.619 47 E N -0.647 119.582 120.200 0.049 0.000 2.055 47 E HA -0.332 3.953 4.350 -0.109 0.000 0.209 47 E C 1.455 177.901 176.600 -0.257 0.000 1.036 47 E CA 2.630 58.993 56.400 -0.061 0.000 0.849 47 E CB 0.434 30.191 29.700 0.096 0.000 0.767 47 E HN 0.181 8.610 8.360 0.115 0.000 0.461 48 H N -1.472 117.540 119.070 -0.096 0.000 2.486 48 H HA 0.267 4.637 4.556 -0.311 0.000 0.239 48 H C -1.056 174.210 175.328 -0.103 0.000 1.480 48 H CA -0.950 55.008 56.048 -0.150 0.000 1.324 48 H CB -0.995 28.737 29.762 -0.050 0.000 1.486 48 H HN 0.012 8.294 8.280 0.237 0.140 0.544 49 K N 3.553 123.926 120.400 -0.045 0.000 2.141 49 K HA -0.032 4.566 4.320 0.083 -0.229 0.202 49 K C 0.506 177.110 176.600 0.006 0.000 1.045 49 K CA 2.036 58.334 56.287 0.018 0.000 0.971 49 K CB 0.428 32.937 32.500 0.015 0.000 0.795 49 K HN -0.302 7.861 8.250 -0.145 0.000 0.459 50 N N -2.395 116.263 118.700 -0.070 0.000 2.109 50 N HA -0.059 4.691 4.740 0.018 0.000 0.188 50 N C 0.099 175.660 175.510 0.084 0.000 1.034 50 N CA 1.336 54.378 53.050 -0.013 0.000 0.846 50 N CB 0.514 38.976 38.487 -0.042 0.000 1.010 50 N HN 0.076 8.357 8.380 -0.164 0.000 0.425 51 H N -0.947 118.146 119.070 0.038 0.000 3.077 51 H HA -0.206 4.364 4.556 0.024 0.000 0.361 51 H C 0.136 175.484 175.328 0.032 0.000 1.195 51 H CA 0.377 56.448 56.048 0.038 0.000 1.389 51 H CB 0.691 30.497 29.762 0.074 0.000 1.323 51 H HN -0.239 7.888 8.280 -0.254 0.000 0.606 52 S N 1.525 117.312 115.700 0.145 0.000 2.464 52 S HA 0.203 4.723 4.470 0.082 0.000 0.313 52 S C -0.817 173.811 174.600 0.046 0.000 1.078 52 S CA -0.265 57.982 58.200 0.078 0.000 1.096 52 S CB -0.134 63.098 63.200 0.053 0.000 1.032 52 S HN 0.247 8.629 8.310 0.120 0.000 0.498 53 T N 2.865 117.444 114.554 0.041 0.000 2.889 53 T HA 0.101 4.422 4.350 -0.048 0.000 0.291 53 T C -0.209 174.508 174.700 0.028 0.000 0.995 53 T CA -1.286 60.811 62.100 -0.005 0.000 1.092 53 T CB 0.923 69.766 68.868 -0.042 0.000 0.954 53 T HN -0.214 8.063 8.240 0.062 0.000 0.506 54 V N -1.466 118.476 119.914 0.046 0.000 2.686 54 V HA 0.593 4.749 4.120 0.059 0.000 0.306 54 V C -0.774 175.371 176.094 0.085 0.000 1.065 54 V CA -2.325 60.019 62.300 0.074 0.000 0.894 54 V CB 3.554 35.434 31.823 0.094 0.000 1.004 54 V HN 0.244 8.457 8.190 0.039 0.000 0.424 55 T N 2.773 117.365 114.554 0.064 0.000 2.891 55 T HA -0.299 4.084 4.350 0.055 0.000 0.296 55 T C 1.724 176.462 174.700 0.063 0.000 1.025 55 T CA 0.920 63.056 62.100 0.059 0.000 1.149 55 T CB 0.022 68.919 68.868 0.049 0.000 1.007 55 T HN 0.244 8.518 8.240 0.058 0.000 0.528 56 V N 5.670 125.621 119.914 0.062 0.000 2.277 56 V HA -0.555 3.595 4.120 0.051 0.000 0.253 56 V C 1.730 177.824 176.094 -0.000 0.000 1.067 56 V CA 5.152 67.473 62.300 0.035 0.000 1.047 56 V CB -0.141 31.695 31.823 0.022 0.000 0.649 56 V HN -0.238 7.884 8.190 0.060 0.104 0.447 57 E N -2.417 117.791 120.200 0.013 0.000 2.130 57 E HA -0.460 3.889 4.350 -0.002 0.000 0.196 57 E C 2.145 178.745 176.600 0.001 0.000 0.998 57 E CA 3.645 60.049 56.400 0.007 0.000 0.806 57 E CB -0.821 28.890 29.700 0.018 0.000 0.738 57 E HN 0.368 8.739 8.360 0.025 0.003 0.459 58 E N -0.563 119.646 120.200 0.014 0.000 2.047 58 E HA -0.253 4.104 4.350 0.012 0.000 0.191 58 E C 1.977 178.578 176.600 0.002 0.000 0.987 58 E CA 2.635 59.044 56.400 0.016 0.000 0.799 58 E CB -0.355 29.366 29.700 0.035 0.000 0.752 58 E HN -0.027 8.226 8.360 0.026 0.122 0.449 59 A N -1.387 121.429 122.820 -0.007 0.000 1.978 59 A HA -0.265 4.043 4.320 -0.020 0.000 0.220 59 A C 2.299 179.816 177.584 -0.111 0.000 1.170 59 A CA 2.882 54.879 52.037 -0.066 0.000 0.636 59 A CB -0.660 18.238 19.000 -0.170 0.000 0.810 59 A HN -0.457 7.629 8.150 0.014 0.073 0.448 60 K N -1.565 118.780 120.400 -0.091 0.000 2.007 60 K HA -0.341 3.913 4.320 -0.110 0.000 0.206 60 K C 2.158 178.728 176.600 -0.050 0.000 1.047 60 K CA 2.909 59.148 56.287 -0.081 0.000 0.937 60 K CB 0.053 32.518 32.500 -0.059 0.000 0.718 60 K HN -0.384 7.708 8.250 -0.069 0.117 0.438 61 A N -1.818 120.984 122.820 -0.030 0.000 2.001 61 A HA -0.412 4.098 4.320 -0.016 -0.200 0.224 61 A C 0.909 178.481 177.584 -0.020 0.000 1.203 61 A CA 3.430 55.456 52.037 -0.018 0.000 0.667 61 A CB -0.807 18.189 19.000 -0.007 0.000 0.823 61 A HN -0.462 7.672 8.150 -0.026 0.000 0.473 62 E N -2.414 117.771 120.200 -0.025 0.000 2.031 62 E HA -0.292 4.050 4.350 -0.013 0.000 0.193 62 E C 1.715 178.299 176.600 -0.028 0.000 0.994 62 E CA 2.455 58.841 56.400 -0.022 0.000 0.800 62 E CB -0.562 29.124 29.700 -0.024 0.000 0.752 62 E HN -0.023 8.289 8.360 -0.031 0.029 0.447 63 K N -1.850 118.524 120.400 -0.043 0.000 2.009 63 K HA -0.230 4.068 4.320 -0.037 0.000 0.210 63 K C 0.934 177.517 176.600 -0.029 0.000 1.049 63 K CA 1.765 58.027 56.287 -0.041 0.000 0.929 63 K CB 0.436 32.901 32.500 -0.058 0.000 0.714 63 K HN -0.165 7.972 8.250 -0.056 0.079 0.440 64 E N -2.575 117.609 120.200 -0.027 0.000 2.397 64 E HA -0.068 4.271 4.350 -0.018 0.000 0.254 64 E C -0.588 176.003 176.600 -0.014 0.000 1.231 64 E CA -0.497 55.891 56.400 -0.019 0.000 0.954 64 E CB 0.250 29.939 29.700 -0.017 0.000 1.024 64 E HN -0.572 7.769 8.360 -0.032 0.000 0.481 65 T N -3.306 111.242 114.554 -0.010 0.000 2.897 65 T HA -0.293 4.053 4.350 -0.007 0.000 0.304 65 T C 0.456 175.152 174.700 -0.006 0.000 1.051 65 T CA 1.403 63.499 62.100 -0.007 0.000 1.132 65 T CB 0.236 69.100 68.868 -0.006 0.000 1.066 65 T HN -0.050 8.184 8.240 -0.010 0.000 0.518 66 E N 2.795 122.993 120.200 -0.005 0.000 2.516 66 E HA -0.277 4.070 4.350 -0.003 0.000 0.270 66 E C -0.436 176.163 176.600 -0.002 0.000 1.130 66 E CA 1.530 57.929 56.400 -0.003 0.000 1.023 66 E CB 0.536 30.235 29.700 -0.001 0.000 1.004 66 E HN 0.082 8.439 8.360 -0.005 0.000 0.463 67 S N 0.508 116.208 115.700 -0.000 0.000 2.566 67 S HA 0.180 4.651 4.470 0.001 0.000 0.298 67 S C 0.068 174.670 174.600 0.003 0.000 1.083 67 S CA -1.248 56.953 58.200 0.001 0.000 0.978 67 S CB 1.010 64.211 63.200 0.002 0.000 1.073 67 S HN -0.022 8.289 8.310 0.000 0.000 0.491 68 G N 1.443 110.245 108.800 0.004 0.000 2.569 68 G HA2 0.204 4.166 3.960 0.004 0.000 0.249 68 G HA3 0.204 4.167 3.960 0.005 0.000 0.249 68 G C -1.829 173.075 174.900 0.006 0.000 1.216 68 G CA -1.314 43.789 45.100 0.005 0.000 0.845 68 G HN 0.055 8.347 8.290 0.004 0.000 0.568 69 P HA 0.083 4.508 4.420 0.009 0.000 0.271 69 P C -1.446 175.859 177.300 0.009 0.000 1.220 69 P CA -0.068 63.037 63.100 0.008 0.000 0.768 69 P CB 0.538 32.242 31.700 0.007 0.000 0.848 70 S N 2.054 117.760 115.700 0.011 0.000 2.652 70 S HA 0.127 4.604 4.470 0.010 0.000 0.273 70 S C -0.792 173.816 174.600 0.014 0.000 1.172 70 S CA -0.251 57.956 58.200 0.012 0.000 1.009 70 S CB 1.484 64.691 63.200 0.012 0.000 1.094 70 S HN -0.110 8.207 8.310 0.012 0.000 0.471 71 S N 4.822 120.530 115.700 0.013 0.000 3.065 71 S HA 0.149 4.629 4.470 0.016 0.000 0.311 71 S C 0.885 175.496 174.600 0.017 0.000 1.204 71 S CA -0.654 57.555 58.200 0.015 0.000 1.040 71 S CB -0.514 62.694 63.200 0.013 0.000 1.436 71 S HN 0.202 8.519 8.310 0.012 0.000 0.532 72 G N 0.000 108.812 108.800 0.020 0.000 5.446 72 G HA2 0.000 nan 3.960 nan 0.000 0.244 72 G HA3 0.000 3.976 3.960 0.027 0.000 0.244 72 G CA 0.000 45.114 45.100 0.023 0.000 0.502 72 G HN 0.000 8.282 8.290 0.021 0.020 0.925