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 2yuu_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGKQA KIHYIKNHEF IATFFGQPTF CSVCKDFVWG LNKQGYKCRQ DATA SEQUENCE CNAAIHKKCI DKIIGRCTGT AANSRDTSGP 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 3.961 3.960 0.001 0.000 0.244 1 G C 0.000 174.901 174.900 0.001 0.000 0.946 1 G CA 0.000 45.101 45.100 0.001 0.000 0.502 2 S N 0.175 115.876 115.700 0.001 0.000 2.585 2 S HA 0.636 5.107 4.470 0.001 0.000 0.273 2 S C -0.679 173.921 174.600 0.001 0.000 1.339 2 S CA 0.289 58.489 58.200 0.001 0.000 1.028 2 S CB 1.993 65.194 63.200 0.001 0.000 0.906 2 S HN 0.179 8.490 8.310 0.001 0.000 0.528 3 S N 0.593 116.293 115.700 0.001 0.000 2.705 3 S HA 0.148 4.618 4.470 0.001 0.000 0.280 3 S C -0.746 173.855 174.600 0.001 0.000 1.174 3 S CA -0.446 57.755 58.200 0.001 0.000 0.823 3 S CB 1.187 64.387 63.200 0.001 0.000 1.162 3 S HN 0.206 8.517 8.310 0.001 0.000 0.487 4 G N 0.153 108.953 108.800 0.001 0.000 2.932 4 G HA2 0.344 4.304 3.960 0.001 0.000 0.283 4 G HA3 0.344 4.304 3.960 0.000 0.000 0.283 4 G C -1.950 172.950 174.900 0.001 0.000 1.336 4 G CA -0.344 44.756 45.100 0.000 0.000 1.056 4 G HN -0.158 8.132 8.290 0.000 0.000 0.522 5 S N -1.150 114.550 115.700 0.001 0.000 2.550 5 S HA 0.577 5.048 4.470 0.001 0.000 0.270 5 S C -1.616 172.985 174.600 0.001 0.000 1.145 5 S CA -0.504 57.697 58.200 0.001 0.000 0.852 5 S CB 2.714 65.915 63.200 0.002 0.000 1.119 5 S HN 0.324 8.634 8.310 0.001 0.000 0.465 6 S N 0.749 116.450 115.700 0.001 0.000 2.537 6 S HA 0.425 4.896 4.470 0.001 0.000 0.271 6 S C -0.886 173.715 174.600 0.002 0.000 1.148 6 S CA -0.616 57.585 58.200 0.001 0.000 0.868 6 S CB 1.665 64.865 63.200 -0.000 0.000 1.115 6 S HN 0.518 8.829 8.310 0.002 0.000 0.461 7 G N 0.753 109.555 108.800 0.002 0.000 2.732 7 G HA2 -0.110 3.852 3.960 0.004 0.000 0.244 7 G HA3 -0.110 3.852 3.960 0.003 0.000 0.244 7 G C -1.488 173.414 174.900 0.004 0.000 1.226 7 G CA 0.227 45.329 45.100 0.003 0.000 0.860 7 G HN -0.047 8.244 8.290 0.002 0.000 0.583 8 K N 0.158 120.562 120.400 0.005 0.000 2.615 8 K HA 0.108 4.430 4.320 0.004 0.000 0.249 8 K C -1.005 175.600 176.600 0.008 0.000 0.977 8 K CA -0.453 55.838 56.287 0.006 0.000 0.833 8 K CB 1.600 34.104 32.500 0.007 0.000 1.208 8 K HN -0.143 8.110 8.250 0.006 0.000 0.443 9 Q N 3.887 123.692 119.800 0.008 0.000 2.271 9 Q HA -0.040 4.305 4.340 0.008 0.000 0.273 9 Q C -0.065 175.944 176.000 0.015 0.000 1.051 9 Q CA 0.104 55.913 55.803 0.010 0.000 0.901 9 Q CB 0.114 28.858 28.738 0.010 0.000 1.174 9 Q HN 0.228 8.502 8.270 0.007 0.000 0.385 10 A N 3.678 126.505 122.820 0.013 0.000 2.375 10 A HA 0.292 4.627 4.320 0.025 0.000 0.291 10 A C -1.110 176.476 177.584 0.003 0.000 1.160 10 A CA -0.311 51.736 52.037 0.017 0.000 0.747 10 A CB 1.162 20.173 19.000 0.019 0.000 1.170 10 A HN 0.226 8.381 8.150 0.009 0.000 0.458 11 K N 5.040 125.443 120.400 0.006 0.000 2.292 11 K HA 0.347 4.620 4.320 -0.078 0.000 0.257 11 K C -1.532 175.045 176.600 -0.038 0.000 0.940 11 K CA -0.478 55.780 56.287 -0.048 0.000 0.811 11 K CB 1.550 34.013 32.500 -0.063 0.000 1.120 11 K HN 0.152 8.422 8.250 0.034 0.000 0.428 12 I N 4.166 124.634 120.570 -0.171 0.000 2.530 12 I HA 0.215 4.434 4.170 0.082 0.000 0.297 12 I C -0.889 174.976 176.117 -0.420 0.000 1.011 12 I CA -1.319 59.875 61.300 -0.177 0.000 1.107 12 I CB 2.626 40.475 38.000 -0.251 0.000 1.285 12 I HN 0.393 8.458 8.210 -0.241 0.000 0.436 13 H N 4.377 123.242 119.070 -0.343 0.000 2.641 13 H HA 0.247 4.609 4.556 -0.323 0.000 0.295 13 H C 0.019 175.238 175.328 -0.182 0.000 1.070 13 H CA -1.780 54.101 56.048 -0.278 0.000 1.257 13 H CB 0.364 30.008 29.762 -0.196 0.000 1.393 13 H HN 0.173 8.612 8.280 0.265 0.000 0.464 14 Y N 5.904 126.260 120.300 0.095 0.000 3.103 14 Y HA 0.170 5.014 4.550 0.035 -0.272 0.389 14 Y C -0.050 175.902 175.900 0.087 0.000 1.082 14 Y CA -1.288 56.846 58.100 0.057 0.000 1.987 14 Y CB -2.279 36.193 38.460 0.019 0.000 2.096 14 Y HN 0.531 8.619 8.280 -0.319 0.000 0.423 15 I N 1.419 122.145 120.570 0.260 0.000 2.472 15 I HA -0.054 4.240 4.170 0.207 0.000 0.290 15 I C 0.555 176.845 176.117 0.288 0.000 1.016 15 I CA -0.458 60.999 61.300 0.262 0.000 1.348 15 I CB 1.270 39.451 38.000 0.301 0.000 1.417 15 I HN 0.070 8.333 8.210 0.264 0.106 0.521 16 K N 3.235 123.777 120.400 0.236 0.000 2.948 16 K HA -0.446 3.972 4.320 0.165 0.000 0.253 16 K C -0.628 176.090 176.600 0.198 0.000 0.970 16 K CA 1.213 57.646 56.287 0.244 0.000 0.716 16 K CB -2.744 29.960 32.500 0.340 0.000 1.249 16 K HN 0.737 9.100 8.250 0.189 0.000 0.483 17 N N -6.726 112.035 118.700 0.102 0.000 2.758 17 N HA -0.388 4.354 4.740 0.004 0.000 0.248 17 N C -1.615 173.780 175.510 -0.191 0.000 1.076 17 N CA 1.470 54.502 53.050 -0.030 0.000 0.696 17 N CB -0.619 37.817 38.487 -0.084 0.000 0.979 17 N HN 0.125 8.554 8.380 0.132 0.030 0.550 18 H N -3.754 115.254 119.070 -0.104 0.000 2.824 18 H HA 0.268 4.652 4.556 -0.287 0.000 0.345 18 H C -1.215 173.973 175.328 -0.233 0.000 1.252 18 H CA -0.197 55.641 56.048 -0.351 0.000 1.246 18 H CB 3.832 33.002 29.762 -0.986 0.000 1.908 18 H HN 0.100 8.350 8.280 0.133 0.110 0.601 19 E N -1.150 118.936 120.200 -0.190 0.000 2.789 19 E HA 0.265 4.633 4.350 0.030 0.000 0.208 19 E C -0.458 176.116 176.600 -0.043 0.000 0.988 19 E CA -1.753 54.617 56.400 -0.049 0.000 1.092 19 E CB 0.507 30.214 29.700 0.011 0.000 1.066 19 E HN -0.190 7.984 8.360 -0.311 0.000 0.465 20 F N 0.477 120.452 119.950 0.041 0.000 2.417 20 F HA -0.263 4.366 4.527 -0.005 -0.104 0.412 20 F C -0.705 175.019 175.800 -0.127 0.000 0.964 20 F CA 1.577 59.525 58.000 -0.086 0.000 1.081 20 F CB -1.058 37.772 39.000 -0.284 0.000 0.909 20 F HN -0.412 7.480 8.300 -0.568 0.067 0.522 21 I N 4.499 125.167 120.570 0.164 0.000 2.354 21 I HA 0.233 4.514 4.170 0.184 0.000 0.292 21 I C -0.089 176.130 176.117 0.170 0.000 0.989 21 I CA -1.372 60.015 61.300 0.144 0.000 1.188 21 I CB 2.495 40.560 38.000 0.108 0.000 1.342 21 I HN 0.047 8.279 8.210 0.212 0.105 0.457 22 A N 8.805 131.760 122.820 0.225 0.000 2.583 22 A HA -0.199 4.363 4.320 0.403 0.000 0.249 22 A C -0.946 176.699 177.584 0.102 0.000 1.035 22 A CA 1.139 53.335 52.037 0.265 0.000 0.777 22 A CB 0.002 19.177 19.000 0.291 0.000 0.942 22 A HN 0.606 8.919 8.150 0.271 0.000 0.516 23 T N 4.008 118.556 114.554 -0.010 0.000 2.923 23 T HA 0.228 4.513 4.350 -0.108 0.000 0.311 23 T C -2.126 172.330 174.700 -0.407 0.000 1.183 23 T CA -2.035 59.919 62.100 -0.243 0.000 1.020 23 T CB 2.585 71.186 68.868 -0.445 0.000 1.165 23 T HN -0.280 7.987 8.240 0.045 0.000 0.482 24 F N 6.331 126.032 119.950 -0.414 0.000 2.350 24 F HA 0.360 4.790 4.527 -0.161 0.000 0.365 24 F C -1.191 174.422 175.800 -0.311 0.000 1.122 24 F CA -1.347 56.493 58.000 -0.265 0.000 1.139 24 F CB 0.820 39.759 39.000 -0.102 0.000 1.220 24 F HN 0.269 8.529 8.300 -0.066 0.000 0.499 25 F N 7.655 127.365 119.950 -0.399 0.000 2.515 25 F HA 0.120 4.582 4.527 -0.109 0.000 0.353 25 F C 0.114 175.705 175.800 -0.348 0.000 1.213 25 F CA -1.327 56.513 58.000 -0.268 0.000 1.194 25 F CB -1.699 37.172 39.000 -0.215 0.000 1.488 25 F HN 0.212 8.350 8.300 -0.271 0.000 0.619 26 G N 1.114 109.896 108.800 -0.030 0.000 2.516 26 G HA2 -0.238 3.761 3.960 0.065 0.000 0.221 26 G HA3 -0.238 3.839 3.960 0.195 0.000 0.221 26 G C -1.111 173.855 174.900 0.111 0.000 1.107 26 G CA 0.716 45.869 45.100 0.088 0.000 0.747 26 G HN 0.008 8.331 8.290 0.055 0.000 0.567 27 Q N -2.500 117.360 119.800 0.100 0.000 2.387 27 Q HA 0.436 4.846 4.340 0.116 0.000 0.273 27 Q C -2.503 173.523 176.000 0.043 0.000 1.089 27 Q CA -4.234 51.618 55.803 0.081 0.000 0.824 27 Q CB 0.611 29.376 28.738 0.045 0.000 1.367 27 Q HN -0.421 7.841 8.270 0.109 0.074 0.443 28 P HA 0.069 4.725 4.420 -0.020 -0.248 0.264 28 P C -0.779 176.455 177.300 -0.110 0.000 1.537 28 P CA -0.396 62.606 63.100 -0.163 0.000 1.189 28 P CB -0.887 30.395 31.700 -0.697 0.000 1.687 29 T N 3.816 118.307 114.554 -0.104 0.000 2.766 29 T HA -0.116 4.226 4.350 -0.013 0.000 0.295 29 T C -0.465 174.202 174.700 -0.055 0.000 1.024 29 T CA 0.868 62.919 62.100 -0.083 0.000 1.018 29 T CB 0.910 69.685 68.868 -0.155 0.000 1.002 29 T HN -0.383 7.776 8.240 -0.136 0.000 0.532 30 F N 4.762 124.616 119.950 -0.160 0.000 2.368 30 F HA 0.100 4.673 4.527 -0.168 -0.146 0.362 30 F C 0.077 175.788 175.800 -0.148 0.000 1.137 30 F CA -0.708 57.203 58.000 -0.149 0.000 1.161 30 F CB -0.138 38.795 39.000 -0.112 0.000 1.265 30 F HN -0.011 8.367 8.300 0.130 0.000 0.530 31 C N 8.249 127.248 119.300 -0.503 0.000 2.775 31 C HA 0.121 4.622 4.460 -0.348 -0.250 0.391 31 C C 0.954 175.660 174.990 -0.475 0.000 1.295 31 C CA -0.081 58.688 59.018 -0.415 0.000 2.119 31 C CB 0.987 28.606 27.740 -0.202 0.000 2.705 31 C HN -0.205 7.750 8.230 -0.458 0.000 0.710 32 S N 1.920 117.465 115.700 -0.259 0.000 2.502 32 S HA 0.019 4.373 4.470 -0.194 0.000 0.228 32 S C 0.712 175.216 174.600 -0.160 0.000 1.061 32 S CA 1.978 60.074 58.200 -0.175 0.000 0.935 32 S CB 0.597 63.761 63.200 -0.061 0.000 0.809 32 S HN 0.138 8.324 8.310 -0.207 0.000 0.510 33 V N 1.151 120.976 119.914 -0.148 0.000 2.232 33 V HA -0.234 3.831 4.120 -0.091 0.000 0.239 33 V C 1.436 177.436 176.094 -0.156 0.000 1.040 33 V CA 2.961 65.188 62.300 -0.122 0.000 0.996 33 V CB 0.335 32.094 31.823 -0.105 0.000 0.638 33 V HN -0.627 7.475 8.190 -0.148 0.000 0.453 34 C N -6.207 112.978 119.300 -0.191 0.000 2.504 34 C HA 0.124 4.473 4.460 -0.184 0.000 0.279 34 C C -0.527 174.279 174.990 -0.307 0.000 1.358 34 C CA -0.671 58.210 59.018 -0.229 0.000 1.747 34 C CB 1.342 28.911 27.740 -0.286 0.000 2.037 34 C HN -0.241 7.889 8.230 -0.166 0.000 0.503 35 K N -0.985 119.158 120.400 -0.429 0.000 3.203 35 K HA -0.405 3.413 4.320 -1.172 -0.200 0.270 35 K C -1.229 174.989 176.600 -0.636 0.000 1.132 35 K CA 0.766 56.542 56.287 -0.851 0.000 0.794 35 K CB -2.456 29.531 32.500 -0.856 0.000 1.270 35 K HN -0.326 7.720 8.250 -0.339 0.000 0.491 36 D N -2.101 118.084 120.400 -0.359 0.000 2.506 36 D HA 0.103 4.437 4.640 -0.509 0.000 0.272 36 D C 1.087 177.241 176.300 -0.242 0.000 1.214 36 D CA -0.842 52.971 54.000 -0.312 0.000 1.067 36 D CB 1.626 42.336 40.800 -0.150 0.000 1.117 36 D HN -0.812 7.445 8.370 -0.188 0.000 0.578 37 F N -1.388 118.612 119.950 0.083 0.000 2.325 37 F HA -0.159 4.326 4.527 -0.069 0.000 0.299 37 F C 0.524 176.320 175.800 -0.007 0.000 1.090 37 F CA 2.195 60.189 58.000 -0.010 0.000 1.392 37 F CB 0.455 39.434 39.000 -0.034 0.000 1.053 37 F HN 0.167 8.372 8.300 -0.158 0.000 0.521 38 V N -5.634 114.465 119.914 0.310 0.000 5.961 38 V HA -0.452 3.751 4.120 0.138 0.000 0.311 38 V C -1.472 174.728 176.094 0.177 0.000 0.552 38 V CA 0.707 63.026 62.300 0.030 0.000 0.641 38 V CB -2.205 29.295 31.823 -0.538 0.000 0.286 38 V HN -0.133 8.312 8.190 0.468 0.025 0.939 39 W N -1.191 120.126 121.300 0.029 0.000 2.937 39 W HA 0.315 4.934 4.660 -0.069 0.000 0.360 39 W C -1.150 175.373 176.519 0.006 0.000 1.215 39 W CA -1.279 56.058 57.345 -0.013 0.000 1.183 39 W CB 0.835 30.293 29.460 -0.003 0.000 1.458 39 W HN -0.574 7.981 8.180 0.625 0.000 0.574 40 G N 1.038 109.593 108.800 -0.407 0.000 2.731 40 G HA2 -0.271 3.168 3.960 -0.868 0.000 0.218 40 G HA3 -0.271 3.388 3.960 -0.501 0.000 0.218 40 G C -0.767 173.985 174.900 -0.246 0.000 1.349 40 G CA -0.616 44.147 45.100 -0.562 0.000 1.225 40 G HN 0.003 8.170 8.290 -0.206 0.000 0.526 41 L N 3.590 124.722 121.223 -0.152 0.000 2.667 41 L HA -0.173 4.116 4.340 -0.085 0.000 0.278 41 L C -0.649 176.207 176.870 -0.022 0.000 1.217 41 L CA -0.415 54.380 54.840 -0.075 0.000 0.935 41 L CB -0.036 41.995 42.059 -0.046 0.000 1.193 41 L HN 0.276 8.415 8.230 -0.152 0.000 0.493 42 N N 4.282 122.986 118.700 0.007 0.000 2.211 42 N HA -0.229 4.591 4.740 0.133 0.000 0.283 42 N C -1.023 174.548 175.510 0.101 0.000 1.393 42 N CA 1.222 54.322 53.050 0.083 0.000 0.954 42 N CB -0.715 37.814 38.487 0.071 0.000 1.349 42 N HN 0.114 8.486 8.380 -0.015 0.000 0.491 43 K N 2.067 122.546 120.400 0.132 0.000 2.625 43 K HA 0.055 4.457 4.320 0.137 0.000 0.284 43 K C -2.096 174.552 176.600 0.079 0.000 0.984 43 K CA -0.707 55.644 56.287 0.106 0.000 0.865 43 K CB 2.456 34.978 32.500 0.036 0.000 1.468 43 K HN -0.155 8.174 8.250 0.132 0.000 0.407 44 Q N 0.277 120.125 119.800 0.080 0.000 2.333 44 Q HA 0.339 4.665 4.340 -0.022 0.000 0.266 44 Q C -1.441 174.516 176.000 -0.071 0.000 1.053 44 Q CA -1.375 54.458 55.803 0.049 0.000 0.890 44 Q CB 2.035 30.881 28.738 0.180 0.000 1.337 44 Q HN 0.063 8.378 8.270 0.075 0.000 0.474 45 G N -1.784 107.040 108.800 0.039 0.000 3.302 45 G HA2 0.642 4.287 3.960 -0.524 0.000 0.170 45 G HA3 0.642 4.561 3.960 -0.222 -0.093 0.170 45 G C -2.015 172.693 174.900 -0.319 0.000 1.119 45 G CA -0.452 44.508 45.100 -0.235 0.000 0.826 45 G HN -0.427 8.064 8.290 0.335 0.000 0.646 46 Y N -3.217 117.179 120.300 0.161 0.000 2.534 46 Y HA 0.230 4.831 4.550 0.085 0.000 0.345 46 Y C -2.282 173.783 175.900 0.274 0.000 1.031 46 Y CA -1.777 56.367 58.100 0.074 0.000 1.022 46 Y CB 4.836 43.129 38.460 -0.279 0.000 1.292 46 Y HN 0.320 8.572 8.280 -0.048 0.000 0.459 47 K N 1.796 122.494 120.400 0.496 0.000 2.581 47 K HA 0.530 5.341 4.320 0.445 -0.224 0.249 47 K C -1.563 175.265 176.600 0.379 0.000 0.966 47 K CA -1.042 55.516 56.287 0.451 0.000 0.811 47 K CB 3.532 36.278 32.500 0.410 0.000 1.223 47 K HN 0.102 8.605 8.250 0.421 0.000 0.438 48 C N 7.690 127.234 119.300 0.405 0.000 2.624 48 C HA 0.209 4.736 4.460 0.111 0.000 0.397 48 C C 0.180 175.240 174.990 0.117 0.000 1.331 48 C CA -0.422 58.694 59.018 0.164 0.000 1.716 48 C CB 0.401 28.140 27.740 -0.001 0.000 2.452 48 C HN 0.535 9.057 8.230 0.486 0.000 0.586 49 R N 6.819 127.367 120.500 0.081 0.000 2.328 49 R HA -0.063 4.321 4.340 0.074 0.000 0.200 49 R C 0.044 176.370 176.300 0.044 0.000 0.983 49 R CA 1.623 57.762 56.100 0.064 0.000 1.062 49 R CB -0.634 29.698 30.300 0.054 0.000 0.956 49 R HN 0.628 8.942 8.270 0.073 0.000 0.479 50 Q N -2.034 117.787 119.800 0.034 0.000 2.514 50 Q HA 0.094 4.443 4.340 0.016 0.000 0.208 50 Q C 0.789 176.806 176.000 0.027 0.000 0.938 50 Q CA 1.767 57.579 55.803 0.015 0.000 0.892 50 Q CB 1.919 30.646 28.738 -0.019 0.000 1.050 50 Q HN -0.210 7.962 8.270 0.036 0.120 0.595 51 C N -4.049 115.280 119.300 0.049 0.000 2.912 51 C HA 0.213 4.702 4.460 0.049 0.000 0.274 51 C C -0.380 174.665 174.990 0.092 0.000 1.248 51 C CA -1.346 57.714 59.018 0.069 0.000 1.694 51 C CB 1.453 29.252 27.740 0.097 0.000 2.024 51 C HN -0.532 7.730 8.230 0.054 0.000 0.605 52 N N -0.514 118.250 118.700 0.106 0.000 2.771 52 N HA -0.445 4.521 4.740 0.136 -0.144 0.249 52 N C -1.739 173.860 175.510 0.149 0.000 1.069 52 N CA 0.559 53.683 53.050 0.124 0.000 0.688 52 N CB -2.419 36.125 38.487 0.095 0.000 0.928 52 N HN 0.044 8.354 8.380 0.099 0.130 0.551 53 A N -1.790 121.149 122.820 0.197 0.000 2.322 53 A HA 0.237 4.641 4.320 0.140 0.000 0.327 53 A C -1.532 176.182 177.584 0.217 0.000 1.394 53 A CA -1.232 50.928 52.037 0.204 0.000 0.921 53 A CB 0.732 19.880 19.000 0.246 0.000 1.153 53 A HN -0.012 8.268 8.150 0.217 0.000 0.523 54 A N 7.447 130.326 122.820 0.097 0.000 2.309 54 A HA 0.861 5.464 4.320 0.125 -0.208 0.290 54 A C -0.823 176.622 177.584 -0.230 0.000 1.206 54 A CA -1.237 50.783 52.037 -0.028 0.000 0.850 54 A CB 0.648 19.577 19.000 -0.119 0.000 1.118 54 A HN 0.510 8.705 8.150 0.076 0.000 0.523 55 I N -3.074 117.319 120.570 -0.294 0.000 3.279 55 I HA 0.658 4.638 4.170 -0.316 0.000 0.315 55 I C -1.533 174.341 176.117 -0.404 0.000 1.187 55 I CA -2.413 58.691 61.300 -0.327 0.000 0.953 55 I CB 4.183 42.008 38.000 -0.291 0.000 1.279 55 I HN 0.768 8.751 8.210 -0.195 0.111 0.465 56 H N 0.440 119.334 119.070 -0.293 0.000 2.551 56 H HA 0.175 4.543 4.556 -0.313 0.000 0.358 56 H C 0.799 175.979 175.328 -0.248 0.000 1.151 56 H CA 0.489 56.375 56.048 -0.270 0.000 1.374 56 H CB 0.578 30.217 29.762 -0.205 0.000 1.473 56 H HN 0.283 8.604 8.280 0.069 0.000 0.574 57 K N 4.285 124.534 120.400 -0.251 0.000 2.286 57 K HA -0.384 3.553 4.320 -0.639 0.000 0.203 57 K C 0.594 177.212 176.600 0.029 0.000 1.045 57 K CA 2.769 58.865 56.287 -0.320 0.000 0.935 57 K CB -0.041 32.228 32.500 -0.385 0.000 0.737 57 K HN 0.730 8.828 8.250 -0.254 0.000 0.460 58 K N -6.003 114.401 120.400 0.007 0.000 2.242 58 K HA 0.083 4.423 4.320 0.033 0.000 0.200 58 K C 2.013 178.606 176.600 -0.011 0.000 1.050 58 K CA 1.640 57.932 56.287 0.009 0.000 0.981 58 K CB -0.414 32.073 32.500 -0.021 0.000 0.795 58 K HN -0.137 8.072 8.250 0.006 0.045 0.477 59 C N -0.013 119.272 119.300 -0.024 0.000 2.437 59 C HA -0.103 4.313 4.460 -0.073 0.000 0.283 59 C C 1.738 176.677 174.990 -0.085 0.000 1.424 59 C CA 2.990 61.971 59.018 -0.062 0.000 1.782 59 C CB -2.331 25.377 27.740 -0.053 0.000 1.833 59 C HN -0.059 8.071 8.230 0.012 0.107 0.532 60 I N -0.146 120.379 120.570 -0.075 0.000 2.286 60 I HA -0.466 3.533 4.170 -0.286 0.000 0.248 60 I C 0.697 176.791 176.117 -0.038 0.000 1.115 60 I CA 3.239 64.461 61.300 -0.131 0.000 1.392 60 I CB 0.089 38.037 38.000 -0.086 0.000 1.065 60 I HN -0.401 7.741 8.210 -0.015 0.059 0.418 61 D N -3.678 116.720 120.400 -0.002 0.000 2.349 61 D HA -0.080 4.578 4.640 0.030 0.000 0.224 61 D C 0.436 176.739 176.300 0.004 0.000 1.029 61 D CA 0.961 54.970 54.000 0.016 0.000 0.879 61 D CB 0.250 41.065 40.800 0.024 0.000 0.906 61 D HN -0.466 7.891 8.370 0.003 0.015 0.528 62 K N -2.688 117.702 120.400 -0.016 0.000 2.313 62 K HA 0.002 4.315 4.320 -0.011 0.000 0.197 62 K C 0.729 177.321 176.600 -0.012 0.000 1.061 62 K CA -1.023 55.252 56.287 -0.021 0.000 0.980 62 K CB 0.926 33.400 32.500 -0.044 0.000 0.888 62 K HN -0.477 7.533 8.250 -0.031 0.221 0.502 63 I N 1.920 122.479 120.570 -0.017 0.000 3.075 63 I HA -0.344 3.821 4.170 -0.008 0.000 0.320 63 I C 0.229 176.369 176.117 0.038 0.000 1.211 63 I CA 1.505 62.809 61.300 0.007 0.000 1.463 63 I CB 0.463 38.480 38.000 0.027 0.000 1.308 63 I HN -0.410 7.777 8.210 -0.039 0.000 0.553 64 I N 7.141 127.737 120.570 0.044 0.000 2.623 64 I HA 0.220 4.422 4.170 0.053 0.000 0.275 64 I C -0.621 175.537 176.117 0.069 0.000 1.108 64 I CA -0.314 61.016 61.300 0.050 0.000 1.120 64 I CB -0.665 37.353 38.000 0.029 0.000 1.249 64 I HN 0.169 8.402 8.210 0.038 0.000 0.500 65 G N 6.630 115.488 108.800 0.097 0.000 2.398 65 G HA2 0.000 4.007 3.960 0.077 0.000 0.251 65 G HA3 0.000 4.028 3.960 0.113 0.000 0.251 65 G C -2.893 172.098 174.900 0.151 0.000 1.277 65 G CA 0.027 45.191 45.100 0.108 0.000 0.927 65 G HN -0.302 8.051 8.290 0.105 0.000 0.477 66 R N -2.425 118.166 120.500 0.152 0.000 2.846 66 R HA 0.704 5.381 4.340 0.152 -0.246 0.263 66 R C -0.279 176.007 176.300 -0.024 0.000 1.080 66 R CA -1.760 54.393 56.100 0.087 0.000 0.961 66 R CB 3.551 33.847 30.300 -0.006 0.000 1.231 66 R HN -0.148 8.201 8.270 0.131 0.000 0.465 67 C N -0.510 118.445 119.300 -0.576 0.000 2.534 67 C HA 0.188 4.198 4.460 -0.749 0.000 0.385 67 C C 0.320 175.144 174.990 -0.278 0.000 1.264 67 C CA 0.271 58.784 59.018 -0.842 0.000 2.342 67 C CB 0.019 27.049 27.740 -1.182 0.000 2.564 67 C HN 0.373 8.300 8.230 -0.504 0.000 0.603 68 T N 0.460 114.925 114.554 -0.150 0.000 3.038 68 T HA -0.052 4.257 4.350 -0.069 0.000 0.244 68 T C 1.212 175.873 174.700 -0.066 0.000 1.016 68 T CA 1.220 63.278 62.100 -0.070 0.000 1.098 68 T CB 0.319 69.179 68.868 -0.013 0.000 0.954 68 T HN -0.099 8.068 8.240 -0.122 0.000 0.469 69 G N 2.810 111.569 108.800 -0.068 0.000 3.471 69 G HA2 0.054 3.995 3.960 -0.032 0.000 0.254 69 G HA3 0.054 3.996 3.960 -0.031 0.000 0.254 69 G C -1.423 173.437 174.900 -0.066 0.000 1.199 69 G CA -0.318 44.753 45.100 -0.048 0.000 1.683 69 G HN -0.049 8.198 8.290 -0.073 0.000 0.625 70 T N 0.526 115.032 114.554 -0.081 0.000 2.886 70 T HA 0.090 4.401 4.350 -0.066 0.000 0.292 70 T C -1.129 173.534 174.700 -0.061 0.000 1.012 70 T CA -0.429 61.623 62.100 -0.080 0.000 0.982 70 T CB 2.088 70.885 68.868 -0.118 0.000 1.018 70 T HN -0.506 7.579 8.240 -0.080 0.107 0.451 71 A N 7.297 130.087 122.820 -0.050 0.000 2.280 71 A HA 0.279 4.576 4.320 -0.038 0.000 0.320 71 A C -1.256 176.301 177.584 -0.045 0.000 1.366 71 A CA -0.364 51.648 52.037 -0.041 0.000 0.938 71 A CB -0.240 18.741 19.000 -0.031 0.000 1.157 71 A HN 0.381 8.502 8.150 -0.048 0.000 0.536 72 A N 3.664 126.457 122.820 -0.045 0.000 2.515 72 A HA 0.235 4.527 4.320 -0.046 0.000 0.296 72 A C -1.378 176.185 177.584 -0.035 0.000 1.094 72 A CA -0.719 51.291 52.037 -0.045 0.000 0.718 72 A CB 1.097 20.064 19.000 -0.054 0.000 1.307 72 A HN 0.422 8.547 8.150 -0.042 0.000 0.408 73 N N 1.376 120.057 118.700 -0.033 0.000 2.236 73 N HA -0.168 4.558 4.740 -0.024 0.000 0.238 73 N C -0.481 175.014 175.510 -0.024 0.000 1.244 73 N CA 0.816 53.850 53.050 -0.026 0.000 0.848 73 N CB 0.537 39.009 38.487 -0.025 0.000 1.094 73 N HN 0.054 8.412 8.380 -0.036 0.000 0.448 74 S N 1.370 117.058 115.700 -0.019 0.000 2.269 74 S HA 0.127 4.586 4.470 -0.018 0.000 0.194 74 S C 0.013 174.604 174.600 -0.014 0.000 1.547 74 S CA -0.779 57.411 58.200 -0.017 0.000 1.186 74 S CB -0.142 63.049 63.200 -0.015 0.000 1.069 74 S HN 0.201 8.500 8.310 -0.018 0.000 0.473 75 R N 3.973 124.464 120.500 -0.014 0.000 2.062 75 R HA -0.135 4.198 4.340 -0.011 0.000 0.231 75 R C -0.643 175.652 176.300 -0.009 0.000 1.136 75 R CA 1.398 57.491 56.100 -0.011 0.000 0.948 75 R CB 0.299 30.592 30.300 -0.011 0.000 0.845 75 R HN 0.114 8.374 8.270 -0.015 0.000 0.430 76 D N -2.896 117.498 120.400 -0.009 0.000 2.936 76 D HA 0.124 4.760 4.640 -0.007 0.000 0.238 76 D C -1.456 174.840 176.300 -0.007 0.000 1.248 76 D CA -0.226 53.770 54.000 -0.007 0.000 0.903 76 D CB 1.231 42.027 40.800 -0.006 0.000 1.544 76 D HN -0.079 8.285 8.370 -0.010 0.000 0.543 77 T N 3.723 118.273 114.554 -0.006 0.000 3.041 77 T HA 0.161 4.508 4.350 -0.005 0.000 0.321 77 T C 0.556 175.253 174.700 -0.004 0.000 1.184 77 T CA -0.674 61.423 62.100 -0.006 0.000 1.050 77 T CB 2.898 71.762 68.868 -0.007 0.000 1.159 77 T HN -0.122 8.115 8.240 -0.006 0.000 0.469 78 S N 1.968 117.667 115.700 -0.003 0.000 2.365 78 S HA -0.207 4.262 4.470 -0.002 0.000 0.221 78 S C 0.948 175.546 174.600 -0.002 0.000 1.037 78 S CA 2.046 60.245 58.200 -0.002 0.000 1.060 78 S CB 0.303 63.503 63.200 -0.001 0.000 0.974 78 S HN 0.151 8.459 8.310 -0.003 0.000 0.427 79 G N 1.224 110.023 108.800 -0.002 0.000 3.317 79 G HA2 0.118 4.076 3.960 -0.003 0.000 0.308 79 G HA3 0.118 4.077 3.960 -0.002 0.000 0.308 79 G C -2.895 172.003 174.900 -0.003 0.000 1.535 79 G CA -0.556 44.542 45.100 -0.002 0.000 0.788 79 G HN -0.296 7.993 8.290 -0.002 0.000 0.478 80 P HA 0.271 4.687 4.420 -0.006 0.000 0.272 80 P C -1.759 175.538 177.300 -0.005 0.000 1.223 80 P CA -0.346 62.750 63.100 -0.006 0.000 0.784 80 P CB 0.878 32.574 31.700 -0.007 0.000 0.923 81 S N 0.133 115.829 115.700 -0.005 0.000 2.511 81 S HA 0.359 4.826 4.470 -0.004 0.000 0.283 81 S C -1.138 173.459 174.600 -0.005 0.000 1.078 81 S CA -0.382 57.815 58.200 -0.004 0.000 0.994 81 S CB 0.950 64.149 63.200 -0.003 0.000 1.171 81 S HN 0.282 8.588 8.310 -0.006 0.000 0.444 82 S N 2.310 118.007 115.700 -0.005 0.000 2.625 82 S HA 0.869 5.336 4.470 -0.004 0.000 0.271 82 S C -0.645 173.952 174.600 -0.005 0.000 1.161 82 S CA -0.915 57.282 58.200 -0.005 0.000 0.820 82 S CB 2.060 65.255 63.200 -0.007 0.000 1.137 82 S HN 0.722 9.029 8.310 -0.005 0.000 0.470 83 G N 0.000 108.797 108.800 -0.004 0.000 5.446 83 G HA2 0.000 nan 3.960 nan 0.000 0.244 83 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 83 G CA 0.000 45.098 45.100 -0.004 0.000 0.502 83 G HN 0.000 8.287 8.290 -0.004 0.000 0.925