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 1x4v_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGRKI FTNKCERAGC RQREMMKLTC ERCSRNFCIK HRHPLDHDCS DATA SEQUENCE GEGHPTSSGP SSG 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 0.244 1 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 1 G C 0.000 174.898 174.900 -0.004 0.000 0.946 1 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 2 S N 1.914 117.611 115.700 -0.004 0.000 2.509 2 S HA -0.054 4.413 4.470 -0.005 0.000 0.287 2 S C -0.148 174.450 174.600 -0.005 0.000 1.248 2 S CA 0.382 58.579 58.200 -0.005 0.000 1.089 2 S CB 0.713 63.910 63.200 -0.006 0.000 0.900 2 S HN -0.016 8.291 8.310 -0.004 0.000 0.496 3 S N 3.850 119.547 115.700 -0.005 0.000 2.756 3 S HA 0.108 4.575 4.470 -0.005 0.000 0.303 3 S C -0.545 174.052 174.600 -0.005 0.000 1.135 3 S CA 0.264 58.461 58.200 -0.005 0.000 1.066 3 S CB 0.693 63.890 63.200 -0.004 0.000 1.008 3 S HN -0.012 8.295 8.310 -0.005 0.000 0.482 4 G N 3.585 112.381 108.800 -0.006 0.000 2.722 4 G HA2 -0.182 3.774 3.960 -0.007 0.000 0.686 4 G HA3 -0.182 3.774 3.960 -0.006 0.000 0.686 4 G C -1.540 173.356 174.900 -0.008 0.000 1.282 4 G CA -0.542 44.554 45.100 -0.007 0.000 0.817 4 G HN -0.059 8.228 8.290 -0.006 0.000 0.605 5 S N 0.763 116.457 115.700 -0.009 0.000 2.733 5 S HA 0.194 4.657 4.470 -0.011 0.000 0.307 5 S C -0.087 174.506 174.600 -0.012 0.000 1.127 5 S CA -0.300 57.893 58.200 -0.011 0.000 1.097 5 S CB 1.404 64.596 63.200 -0.013 0.000 1.003 5 S HN -0.003 8.302 8.310 -0.009 0.000 0.477 6 S N 5.686 121.379 115.700 -0.012 0.000 2.592 6 S HA 0.110 4.574 4.470 -0.011 0.000 0.271 6 S C -0.224 174.367 174.600 -0.015 0.000 1.326 6 S CA 0.534 58.727 58.200 -0.012 0.000 1.024 6 S CB 0.748 63.943 63.200 -0.009 0.000 0.921 6 S HN 0.225 8.529 8.310 -0.011 0.000 0.527 7 G N 0.841 109.632 108.800 -0.015 0.000 2.704 7 G HA2 0.159 4.105 3.960 -0.024 0.000 0.280 7 G HA3 0.159 4.105 3.960 -0.022 0.000 0.280 7 G C -1.581 173.311 174.900 -0.014 0.000 1.499 7 G CA 0.244 45.332 45.100 -0.019 0.000 1.146 7 G HN 0.016 8.298 8.290 -0.012 0.000 0.558 8 R N 3.357 123.851 120.500 -0.011 0.000 2.549 8 R HA 0.167 4.510 4.340 0.004 0.000 0.291 8 R C -1.351 174.959 176.300 0.016 0.000 1.164 8 R CA 0.194 56.296 56.100 0.003 0.000 0.973 8 R CB 0.872 31.175 30.300 0.004 0.000 1.210 8 R HN 0.096 8.357 8.270 -0.016 0.000 0.422 9 K N 3.110 123.533 120.400 0.039 0.000 2.498 9 K HA 0.224 4.604 4.320 0.100 0.000 0.254 9 K C -0.351 176.362 176.600 0.188 0.000 0.933 9 K CA -1.056 55.291 56.287 0.101 0.000 0.806 9 K CB 2.189 34.702 32.500 0.021 0.000 1.301 9 K HN 0.221 8.493 8.250 0.035 0.000 0.432 10 I N 3.167 123.877 120.570 0.232 0.000 2.330 10 I HA 0.059 4.291 4.170 0.104 0.000 0.280 10 I C -0.830 175.388 176.117 0.168 0.000 1.069 10 I CA -0.204 61.187 61.300 0.152 0.000 1.873 10 I CB -3.015 35.020 38.000 0.057 0.000 1.476 10 I HN 0.618 8.966 8.210 0.230 0.000 0.813 11 F N 3.160 123.106 119.950 -0.007 0.000 2.549 11 F HA 0.239 4.764 4.527 -0.004 0.000 0.275 11 F C -0.153 175.644 175.800 -0.005 0.000 0.990 11 F CA 0.835 58.833 58.000 -0.005 0.000 1.274 11 F CB 2.219 41.217 39.000 -0.004 0.000 1.064 11 F HN -0.029 8.403 8.300 0.334 0.068 0.715 12 T N -5.625 109.040 114.554 0.185 0.000 2.843 12 T HA 0.253 4.643 4.350 0.067 0.000 0.302 12 T C -1.138 173.597 174.700 0.058 0.000 1.232 12 T CA -1.285 60.872 62.100 0.095 0.000 1.009 12 T CB 2.317 71.240 68.868 0.093 0.000 1.254 12 T HN -0.645 7.721 8.240 0.210 0.000 0.504 13 N N 0.092 118.812 118.700 0.032 0.000 2.502 13 N HA 0.222 4.967 4.740 0.008 0.000 0.280 13 N C -1.477 174.037 175.510 0.007 0.000 1.223 13 N CA -0.384 52.672 53.050 0.010 0.000 0.966 13 N CB 2.521 41.004 38.487 -0.005 0.000 1.203 13 N HN -0.020 8.379 8.380 0.032 0.000 0.565 14 K N 0.837 121.229 120.400 -0.013 0.000 2.502 14 K HA 0.152 4.479 4.320 0.011 0.000 0.254 14 K C -0.711 175.873 176.600 -0.027 0.000 0.947 14 K CA -1.193 55.089 56.287 -0.008 0.000 0.834 14 K CB 1.472 33.966 32.500 -0.011 0.000 1.112 14 K HN -0.003 8.229 8.250 -0.031 0.000 0.427 15 C N 9.159 128.472 119.300 0.021 0.000 2.634 15 C HA -0.138 4.325 4.460 0.005 0.000 0.417 15 C C -0.193 174.818 174.990 0.035 0.000 1.334 15 C CA 1.309 60.364 59.018 0.062 0.000 1.829 15 C CB 0.846 28.700 27.740 0.190 0.000 2.665 15 C HN 0.365 8.620 8.230 0.042 0.000 0.614 16 E N 6.367 126.543 120.200 -0.040 0.000 2.370 16 E HA 0.027 4.370 4.350 -0.013 0.000 0.194 16 E C -0.710 176.061 176.600 0.285 0.000 1.057 16 E CA -0.708 55.681 56.400 -0.017 0.000 1.011 16 E CB -0.196 29.307 29.700 -0.328 0.000 1.132 16 E HN 0.071 8.221 8.360 -0.190 0.096 0.450 17 R N -0.215 120.468 120.500 0.305 0.000 2.457 17 R HA 0.100 4.521 4.340 0.134 0.000 0.284 17 R C -1.043 175.294 176.300 0.060 0.000 1.024 17 R CA -0.992 55.199 56.100 0.151 0.000 1.025 17 R CB 1.672 31.994 30.300 0.038 0.000 1.063 17 R HN -0.817 7.528 8.270 0.289 0.098 0.493 18 A N 3.779 126.597 122.820 -0.004 0.000 2.511 18 A HA -0.061 4.271 4.320 0.020 0.000 0.242 18 A C 0.385 177.975 177.584 0.009 0.000 1.069 18 A CA 0.709 52.747 52.037 0.001 0.000 0.763 18 A CB -0.222 18.768 19.000 -0.016 0.000 1.001 18 A HN 0.236 8.360 8.150 -0.042 0.000 0.498 19 G N 2.450 111.265 108.800 0.026 0.000 2.356 19 G HA2 -0.356 3.625 3.960 0.034 0.000 0.296 19 G HA3 -0.356 3.622 3.960 0.030 0.000 0.296 19 G C -1.150 173.791 174.900 0.067 0.000 1.022 19 G CA 0.140 45.262 45.100 0.037 0.000 0.961 19 G HN 0.199 8.504 8.290 0.024 0.000 0.510 20 C N -0.481 118.871 119.300 0.086 0.000 2.547 20 C HA 0.272 4.812 4.460 0.135 0.000 0.313 20 C C -1.446 173.603 174.990 0.100 0.000 1.191 20 C CA -0.843 58.255 59.018 0.134 0.000 1.474 20 C CB 1.525 29.408 27.740 0.239 0.000 2.081 20 C HN -0.525 7.740 8.230 0.071 0.007 0.476 21 R N 4.368 124.917 120.500 0.082 0.000 2.698 21 R HA 0.156 4.529 4.340 0.055 0.000 0.422 21 R C -0.923 175.407 176.300 0.050 0.000 1.073 21 R CA -1.002 55.132 56.100 0.057 0.000 1.054 21 R CB -0.270 30.054 30.300 0.040 0.000 1.373 21 R HN 0.113 8.434 8.270 0.085 0.000 0.593 22 Q N 1.144 120.982 119.800 0.063 0.000 2.286 22 Q HA 0.029 4.387 4.340 0.031 0.000 0.257 22 Q C -0.844 175.181 176.000 0.041 0.000 0.941 22 Q CA -0.411 55.418 55.803 0.043 0.000 0.912 22 Q CB 0.711 29.467 28.738 0.031 0.000 1.192 22 Q HN -0.205 8.120 8.270 0.092 0.000 0.410 23 R N 4.894 125.413 120.500 0.031 0.000 2.272 23 R HA 0.367 4.893 4.340 0.031 -0.167 0.323 23 R C -0.732 175.586 176.300 0.030 0.000 1.002 23 R CA -1.168 54.951 56.100 0.031 0.000 0.900 23 R CB 0.815 31.135 30.300 0.032 0.000 1.151 23 R HN 0.244 8.530 8.270 0.027 0.000 0.507 24 E N 5.170 125.388 120.200 0.029 0.000 2.152 24 E HA 0.073 4.437 4.350 0.023 0.000 0.285 24 E C 0.663 177.277 176.600 0.023 0.000 1.043 24 E CA -1.066 55.349 56.400 0.026 0.000 0.839 24 E CB 0.526 30.243 29.700 0.029 0.000 1.069 24 E HN 0.395 8.773 8.360 0.030 0.000 0.399 25 M N 3.110 122.723 119.600 0.021 0.000 2.128 25 M HA -0.424 4.072 4.480 0.027 0.000 0.253 25 M C 0.875 177.178 176.300 0.007 0.000 1.079 25 M CA 3.695 59.004 55.300 0.016 0.000 1.082 25 M CB 0.396 33.001 32.600 0.009 0.000 1.335 25 M HN 0.659 8.962 8.290 0.021 0.000 0.401 26 M N -5.470 114.134 119.600 0.007 0.000 2.528 26 M HA 0.141 4.618 4.480 -0.005 0.000 0.318 26 M C -1.759 174.545 176.300 0.007 0.000 1.195 26 M CA -1.048 54.253 55.300 0.003 0.000 1.000 26 M CB 1.768 34.370 32.600 0.004 0.000 1.615 26 M HN -0.731 7.551 8.290 0.011 0.015 0.469 27 K N 1.914 122.314 120.400 0.001 0.000 2.298 27 K HA -0.108 4.208 4.320 -0.007 0.000 0.280 27 K C -0.939 175.665 176.600 0.005 0.000 1.032 27 K CA 0.223 56.507 56.287 -0.004 0.000 0.958 27 K CB 0.502 32.994 32.500 -0.013 0.000 0.978 27 K HN 0.040 8.288 8.250 -0.003 0.000 0.472 28 L N 8.171 129.398 121.223 0.007 0.000 2.415 28 L HA 0.307 4.669 4.340 0.037 0.000 0.268 28 L C -1.315 175.571 176.870 0.027 0.000 0.984 28 L CA -0.832 54.030 54.840 0.036 0.000 0.853 28 L CB 1.971 44.075 42.059 0.074 0.000 1.215 28 L HN 0.171 8.396 8.230 -0.009 0.000 0.419 29 T N 4.346 118.915 114.554 0.025 0.000 2.824 29 T HA 0.281 4.735 4.350 -0.045 -0.132 0.280 29 T C -0.504 174.252 174.700 0.094 0.000 0.995 29 T CA -0.419 61.689 62.100 0.014 0.000 1.009 29 T CB 1.303 70.159 68.868 -0.019 0.000 0.955 29 T HN -0.035 8.221 8.240 0.027 0.000 0.452 30 C N 5.278 124.685 119.300 0.179 0.000 2.758 30 C HA -0.102 4.480 4.460 0.203 0.000 0.371 30 C C 1.248 176.309 174.990 0.117 0.000 1.342 30 C CA 0.023 59.168 59.018 0.211 0.000 2.257 30 C CB 1.435 29.373 27.740 0.331 0.000 2.621 30 C HN 0.347 8.635 8.230 0.185 0.053 0.730 31 E N 2.011 122.266 120.200 0.090 0.000 2.431 31 E HA 0.008 4.386 4.350 0.046 0.000 0.200 31 E C 0.013 176.644 176.600 0.051 0.000 0.995 31 E CA 1.335 57.766 56.400 0.051 0.000 0.915 31 E CB 0.085 29.798 29.700 0.022 0.000 0.930 31 E HN 0.564 8.982 8.360 0.096 0.000 0.496 32 R N -2.099 118.446 120.500 0.075 0.000 2.072 32 R HA 0.223 4.832 4.340 0.043 -0.243 0.214 32 R C 1.204 177.562 176.300 0.097 0.000 1.168 32 R CA 2.206 58.348 56.100 0.069 0.000 1.020 32 R CB 1.502 31.839 30.300 0.062 0.000 0.914 32 R HN -0.427 7.905 8.270 0.103 0.000 0.449 33 C N -4.089 115.301 119.300 0.150 0.000 2.533 33 C HA 0.085 4.631 4.460 0.144 0.000 0.272 33 C C -0.457 174.608 174.990 0.125 0.000 1.371 33 C CA -0.830 58.286 59.018 0.162 0.000 1.758 33 C CB 0.092 27.969 27.740 0.229 0.000 1.972 33 C HN -0.466 7.875 8.230 0.186 0.000 0.522 34 S N -2.415 113.357 115.700 0.120 0.000 3.858 34 S HA -0.407 4.339 4.470 0.061 -0.239 0.356 34 S C -1.134 173.470 174.600 0.008 0.000 1.013 34 S CA 0.833 59.069 58.200 0.061 0.000 1.083 34 S CB -1.595 61.627 63.200 0.037 0.000 0.883 34 S HN 0.084 8.482 8.310 0.148 0.000 0.475 35 R N -2.399 118.100 120.500 -0.002 0.000 2.803 35 R HA 0.189 4.376 4.340 -0.254 0.000 0.276 35 R C -1.153 174.700 176.300 -0.746 0.000 0.978 35 R CA -1.845 54.062 56.100 -0.322 0.000 0.939 35 R CB 3.554 33.670 30.300 -0.308 0.000 1.179 35 R HN -0.718 7.646 8.270 0.157 0.000 0.472 36 N N 0.881 119.103 118.700 -0.798 0.000 2.518 36 N HA 0.461 5.205 4.740 -0.373 -0.228 0.266 36 N C -0.864 173.970 175.510 -1.127 0.000 1.196 36 N CA 1.412 54.070 53.050 -0.653 0.000 0.947 36 N CB 1.271 39.550 38.487 -0.348 0.000 1.098 36 N HN -0.198 8.031 8.380 -0.604 -0.212 0.450 37 F N 0.814 120.749 119.950 -0.024 0.000 2.779 37 F HA 0.266 4.800 4.527 0.010 0.000 0.316 37 F C -0.899 174.918 175.800 0.028 0.000 1.164 37 F CA -0.701 57.298 58.000 -0.002 0.000 0.924 37 F CB 4.649 43.620 39.000 -0.047 0.000 1.348 37 F HN 0.111 8.360 8.300 -0.086 0.000 0.467 38 C N -1.030 118.435 119.300 0.276 0.000 2.370 38 C HA 0.381 4.900 4.460 0.097 0.000 0.354 38 C C 1.012 176.057 174.990 0.093 0.000 1.218 38 C CA -2.317 56.774 59.018 0.122 0.000 2.154 38 C CB 2.612 30.381 27.740 0.048 0.000 2.391 38 C HN 0.057 8.515 8.230 0.380 0.000 0.540 39 I N 1.455 122.059 120.570 0.057 0.000 2.227 39 I HA -0.591 3.629 4.170 0.084 0.000 0.250 39 I C 1.482 177.618 176.117 0.032 0.000 1.087 39 I CA 3.993 65.324 61.300 0.052 0.000 1.352 39 I CB -0.010 38.006 38.000 0.027 0.000 1.043 39 I HN 0.480 8.718 8.210 0.047 0.000 0.425 40 K N -3.266 117.099 120.400 -0.059 0.000 2.057 40 K HA -0.252 4.025 4.320 -0.071 0.000 0.207 40 K C 1.213 177.768 176.600 -0.075 0.000 1.049 40 K CA 2.586 58.785 56.287 -0.146 0.000 0.931 40 K CB -0.421 31.869 32.500 -0.350 0.000 0.714 40 K HN 0.092 8.275 8.250 -0.079 0.019 0.440 41 H N -3.637 115.491 119.070 0.095 0.000 2.520 41 H HA 0.278 5.016 4.556 0.093 -0.126 0.284 41 H C 0.657 176.057 175.328 0.120 0.000 1.037 41 H CA -0.744 55.353 56.048 0.083 0.000 1.168 41 H CB -0.026 29.747 29.762 0.019 0.000 1.497 41 H HN 0.021 8.150 8.280 -0.092 0.096 0.547 42 R N 1.418 122.070 120.500 0.255 0.000 2.115 42 R HA -0.234 4.287 4.340 0.302 0.000 0.230 42 R C -0.816 175.654 176.300 0.283 0.000 1.111 42 R CA 1.350 57.605 56.100 0.259 0.000 0.976 42 R CB -0.439 29.976 30.300 0.192 0.000 0.870 42 R HN -0.154 8.017 8.270 0.188 0.212 0.445 43 H N -0.500 118.672 119.070 0.169 0.000 2.652 43 H HA 0.167 4.775 4.556 0.086 0.000 0.349 43 H C -0.835 174.466 175.328 -0.045 0.000 1.099 43 H CA -1.409 54.688 56.048 0.082 0.000 1.417 43 H CB 1.780 31.557 29.762 0.025 0.000 1.457 43 H HN -0.356 8.104 8.280 0.325 0.015 0.568 44 P HA -0.039 3.484 4.420 -1.495 0.000 0.239 44 P C -0.931 176.122 177.300 -0.412 0.000 1.184 44 P CA 1.183 63.912 63.100 -0.618 0.000 0.760 44 P CB 0.618 32.126 31.700 -0.321 0.000 0.884 45 L N -3.653 117.542 121.223 -0.046 0.000 2.515 45 L HA 0.059 4.359 4.340 -0.066 0.000 0.223 45 L C 0.658 177.505 176.870 -0.038 0.000 1.079 45 L CA 0.775 55.619 54.840 0.007 0.000 0.857 45 L CB 0.324 42.466 42.059 0.138 0.000 1.050 45 L HN -0.822 7.411 8.230 0.197 0.115 0.476 46 D N -3.466 116.933 120.400 -0.002 0.000 2.463 46 D HA 0.159 4.821 4.640 0.037 0.000 0.224 46 D C -1.637 174.715 176.300 0.087 0.000 1.174 46 D CA 0.375 54.414 54.000 0.065 0.000 0.829 46 D CB 0.841 41.726 40.800 0.140 0.000 0.993 46 D HN -0.504 7.781 8.370 0.038 0.108 0.497 47 H N -4.879 114.141 119.070 -0.082 0.000 3.086 47 H HA 0.106 4.498 4.556 -0.273 0.000 0.353 47 H C -2.317 172.887 175.328 -0.207 0.000 1.134 47 H CA -1.534 54.370 56.048 -0.239 0.000 1.248 47 H CB 2.992 32.496 29.762 -0.431 0.000 1.878 47 H HN -0.674 7.354 8.280 -0.280 0.084 0.527 48 D N 3.359 123.758 120.400 -0.003 0.000 2.426 48 D HA -0.140 4.469 4.640 -0.051 0.000 0.271 48 D C -0.800 175.576 176.300 0.127 0.000 1.376 48 D CA 1.245 55.249 54.000 0.006 0.000 1.149 48 D CB -0.539 40.258 40.800 -0.006 0.000 1.118 48 D HN 0.157 8.503 8.370 -0.041 0.000 0.529 49 C N 5.818 125.138 119.300 0.033 0.000 2.624 49 C HA 0.093 4.767 4.460 0.357 0.000 0.397 49 C C -0.030 175.024 174.990 0.107 0.000 1.331 49 C CA 0.283 59.383 59.018 0.137 0.000 1.716 49 C CB -0.938 26.788 27.740 -0.024 0.000 2.452 49 C HN -0.300 7.824 8.230 -0.161 0.010 0.586 50 S N 8.128 123.914 115.700 0.145 0.000 2.525 50 S HA 0.263 4.813 4.470 0.134 0.000 0.242 50 S C -0.369 174.360 174.600 0.214 0.000 1.164 50 S CA -0.322 57.960 58.200 0.136 0.000 1.154 50 S CB 0.601 63.838 63.200 0.061 0.000 0.875 50 S HN 0.371 8.789 8.310 0.179 0.000 0.482 51 G N 1.088 110.006 108.800 0.196 0.000 2.568 51 G HA2 0.143 4.235 3.960 0.220 0.000 0.212 51 G HA3 0.143 4.304 3.960 0.141 -0.117 0.212 51 G C -0.945 174.024 174.900 0.114 0.000 1.821 51 G CA -0.037 45.171 45.100 0.181 0.000 0.904 51 G HN -0.627 7.694 8.290 0.161 0.066 0.566 52 E N 1.972 122.195 120.200 0.038 0.000 1.852 52 E HA -0.052 4.229 4.350 -0.115 0.000 0.276 52 E C -0.944 175.637 176.600 -0.032 0.000 1.163 52 E CA 0.313 56.690 56.400 -0.039 0.000 1.117 52 E CB -1.503 28.183 29.700 -0.025 0.000 1.124 52 E HN 0.278 8.670 8.360 0.053 0.000 0.458 53 G N 2.307 111.078 108.800 -0.048 0.000 2.509 53 G HA2 0.115 4.067 3.960 -0.013 0.000 0.175 53 G HA3 0.115 4.107 3.960 0.053 0.000 0.175 53 G C -0.980 173.929 174.900 0.015 0.000 1.539 53 G CA 0.765 45.867 45.100 0.004 0.000 0.665 53 G HN -0.224 7.953 8.290 -0.135 0.031 1.105 54 H N 2.495 121.571 119.070 0.010 0.000 2.723 54 H HA 0.396 4.956 4.556 0.007 0.000 0.294 54 H C -1.843 173.490 175.328 0.008 0.000 1.079 54 H CA -3.306 52.747 56.048 0.009 0.000 1.411 54 H CB -0.433 29.336 29.762 0.012 0.000 1.439 54 H HN -0.384 7.891 8.280 -0.008 0.000 0.474 55 P HA -0.021 4.353 4.420 -0.076 0.000 0.271 55 P C -0.694 176.619 177.300 0.021 0.000 1.226 55 P CA -0.150 62.935 63.100 -0.024 0.000 0.765 55 P CB 0.312 32.013 31.700 0.002 0.000 0.835 56 T N -0.367 114.183 114.554 -0.007 0.000 2.912 56 T HA 0.250 4.632 4.350 0.054 0.000 0.299 56 T C -0.758 173.948 174.700 0.011 0.000 1.052 56 T CA -0.863 61.256 62.100 0.033 0.000 0.996 56 T CB 1.744 70.655 68.868 0.071 0.000 1.070 56 T HN -0.099 8.109 8.240 -0.052 0.000 0.465 57 S N 1.794 117.505 115.700 0.019 0.000 2.566 57 S HA 0.122 4.595 4.470 0.006 0.000 0.273 57 S C -0.343 174.265 174.600 0.014 0.000 1.157 57 S CA -0.228 57.978 58.200 0.011 0.000 0.938 57 S CB 1.591 64.794 63.200 0.006 0.000 1.087 57 S HN 0.159 8.486 8.310 0.028 0.000 0.474 58 S N 5.037 120.743 115.700 0.011 0.000 2.546 58 S HA -0.025 4.453 4.470 0.013 0.000 0.290 58 S C 0.163 174.769 174.600 0.009 0.000 1.290 58 S CA 0.834 59.040 58.200 0.011 0.000 1.069 58 S CB 0.283 63.488 63.200 0.008 0.000 0.846 58 S HN 0.139 8.454 8.310 0.008 0.000 0.495 59 G N 6.455 115.261 108.800 0.010 0.000 2.789 59 G HA2 0.148 4.113 3.960 0.007 0.000 0.164 59 G HA3 0.148 4.114 3.960 0.009 0.000 0.164 59 G C -2.107 172.797 174.900 0.008 0.000 1.279 59 G CA 0.133 45.238 45.100 0.008 0.000 0.741 59 G HN 0.147 8.444 8.290 0.011 0.000 0.685 60 P HA 0.314 4.738 4.420 0.006 0.000 0.272 60 P C -0.599 176.705 177.300 0.007 0.000 1.230 60 P CA -0.399 62.705 63.100 0.007 0.000 0.788 60 P CB 1.773 33.478 31.700 0.008 0.000 0.949 61 S N -0.173 115.530 115.700 0.005 0.000 2.412 61 S HA -0.005 4.468 4.470 0.005 0.000 0.223 61 S C 0.568 175.171 174.600 0.005 0.000 1.048 61 S CA 0.597 58.800 58.200 0.005 0.000 0.954 61 S CB -0.027 63.175 63.200 0.004 0.000 0.840 61 S HN 0.173 8.486 8.310 0.005 0.000 0.503 62 S N 1.970 117.673 115.700 0.004 0.000 2.563 62 S HA -0.010 4.462 4.470 0.003 0.000 0.269 62 S C 0.077 174.680 174.600 0.005 0.000 1.364 62 S CA 0.535 58.737 58.200 0.004 0.000 1.010 62 S CB 0.458 63.660 63.200 0.003 0.000 0.877 62 S HN -0.215 8.098 8.310 0.004 0.000 0.549 63 G N 0.000 108.802 108.800 0.004 0.000 5.446 63 G HA2 0.000 nan 3.960 nan 0.000 0.244 63 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 63 G CA 0.000 45.102 45.100 0.004 0.000 0.502 63 G HN 0.000 8.292 8.290 0.003 0.000 0.925