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 2dn4_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGLRK QVEELFERKY AQAIKAKGPV TIPYPLFQSH VEDLYVEGLP DATA SEQUENCE EGIPFRRPST YGIPRLERIL LAKERIRFVI KKHELLNSTR EDLSGPSSG 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 -0.003 0.000 0.946 1 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 2 S N 1.156 116.854 115.700 -0.003 0.000 2.449 2 S HA 0.503 4.971 4.470 -0.003 0.000 0.310 2 S C -0.733 173.865 174.600 -0.003 0.000 1.096 2 S CA -0.384 57.815 58.200 -0.003 0.000 1.095 2 S CB 1.079 64.278 63.200 -0.002 0.000 1.007 2 S HN -0.108 8.200 8.310 -0.002 0.000 0.474 3 S N 4.693 120.391 115.700 -0.004 0.000 2.618 3 S HA 0.271 4.738 4.470 -0.004 0.000 0.277 3 S C 0.049 174.646 174.600 -0.004 0.000 1.138 3 S CA 0.361 58.558 58.200 -0.004 0.000 0.844 3 S CB 1.178 64.375 63.200 -0.006 0.000 1.127 3 S HN -0.041 8.266 8.310 -0.004 0.000 0.474 4 G N 1.503 110.300 108.800 -0.005 0.000 3.131 4 G HA2 -0.284 3.672 3.960 -0.006 0.000 0.198 4 G HA3 -0.284 3.674 3.960 -0.004 0.000 0.198 4 G C -0.757 174.141 174.900 -0.003 0.000 1.435 4 G CA -0.279 44.818 45.100 -0.004 0.000 1.016 4 G HN 0.269 8.556 8.290 -0.005 0.000 0.499 5 S N 3.923 119.622 115.700 -0.002 0.000 2.465 5 S HA -0.112 4.357 4.470 -0.001 0.000 0.307 5 S C -0.154 174.445 174.600 -0.001 0.000 1.187 5 S CA 0.930 59.130 58.200 -0.001 0.000 1.141 5 S CB -0.548 62.652 63.200 -0.001 0.000 1.108 5 S HN -0.114 8.194 8.310 -0.002 0.000 0.525 6 S N 4.696 120.395 115.700 -0.001 0.000 3.312 6 S HA -0.268 4.201 4.470 -0.001 0.000 0.667 6 S C -1.703 172.895 174.600 -0.004 0.000 0.777 6 S CA 0.992 59.191 58.200 -0.002 0.000 1.365 6 S CB 0.145 63.345 63.200 0.000 0.000 1.146 6 S HN -0.073 8.236 8.310 -0.001 0.000 0.726 7 G N 2.674 111.470 108.800 -0.006 0.000 2.682 7 G HA2 0.314 4.270 3.960 -0.006 0.000 0.300 7 G HA3 0.314 4.268 3.960 -0.010 0.000 0.300 7 G C -0.614 174.279 174.900 -0.013 0.000 1.391 7 G CA -0.836 44.259 45.100 -0.009 0.000 0.990 7 G HN -0.033 8.253 8.290 -0.007 0.000 0.501 8 L N 3.928 125.145 121.223 -0.011 0.000 1.965 8 L HA -0.501 3.831 4.340 -0.013 0.000 0.226 8 L C 1.391 178.243 176.870 -0.031 0.000 1.083 8 L CA 4.169 58.999 54.840 -0.015 0.000 0.790 8 L CB -0.194 41.861 42.059 -0.008 0.000 0.898 8 L HN 0.385 8.610 8.230 -0.008 0.000 0.439 9 R N -1.263 119.218 120.500 -0.031 0.000 2.136 9 R HA -0.442 3.859 4.340 -0.064 0.000 0.242 9 R C 2.361 178.622 176.300 -0.066 0.000 1.131 9 R CA 4.204 60.272 56.100 -0.053 0.000 0.937 9 R CB -0.856 29.418 30.300 -0.043 0.000 0.863 9 R HN 0.174 8.432 8.270 -0.020 0.000 0.435 10 K N -0.850 119.526 120.400 -0.039 0.000 2.044 10 K HA -0.329 4.141 4.320 -0.029 -0.167 0.210 10 K C 2.602 179.184 176.600 -0.030 0.000 1.049 10 K CA 3.642 59.911 56.287 -0.029 0.000 0.927 10 K CB -0.458 32.033 32.500 -0.015 0.000 0.713 10 K HN 0.105 8.338 8.250 -0.029 0.000 0.443 11 Q N -1.674 118.109 119.800 -0.027 0.000 2.061 11 Q HA -0.341 3.996 4.340 -0.004 0.000 0.204 11 Q C 2.898 178.880 176.000 -0.031 0.000 0.984 11 Q CA 3.346 59.138 55.803 -0.017 0.000 0.846 11 Q CB 0.096 28.828 28.738 -0.010 0.000 0.902 11 Q HN 0.479 8.535 8.270 -0.025 0.199 0.421 12 V N 0.543 120.402 119.914 -0.091 0.000 2.323 12 V HA -0.601 3.457 4.120 -0.103 0.000 0.244 12 V C 1.785 177.727 176.094 -0.254 0.000 1.041 12 V CA 4.705 66.878 62.300 -0.212 0.000 1.025 12 V CB -0.133 31.480 31.823 -0.350 0.000 0.656 12 V HN 0.518 8.474 8.190 -0.092 0.178 0.451 13 E N 0.407 120.494 120.200 -0.189 0.000 2.086 13 E HA -0.476 3.814 4.350 -0.100 0.000 0.200 13 E C 2.737 179.357 176.600 0.033 0.000 1.012 13 E CA 3.974 60.330 56.400 -0.074 0.000 0.812 13 E CB -0.342 29.335 29.700 -0.038 0.000 0.743 13 E HN 0.761 8.893 8.360 -0.158 0.133 0.453 14 E N -1.718 118.494 120.200 0.020 0.000 2.152 14 E HA -0.202 4.349 4.350 0.045 -0.174 0.192 14 E C 2.673 179.317 176.600 0.074 0.000 0.983 14 E CA 2.643 59.068 56.400 0.042 0.000 0.818 14 E CB 0.174 29.889 29.700 0.025 0.000 0.758 14 E HN 0.207 8.454 8.360 -0.006 0.109 0.467 15 L N 1.136 122.416 121.223 0.096 0.000 1.988 15 L HA -0.332 4.078 4.340 0.117 0.000 0.207 15 L C 1.617 178.654 176.870 0.278 0.000 1.071 15 L CA 3.531 58.470 54.840 0.165 0.000 0.744 15 L CB -0.239 41.924 42.059 0.174 0.000 0.893 15 L HN -0.307 7.855 8.230 0.055 0.100 0.433 16 F N -1.206 118.823 119.950 0.131 0.000 2.045 16 F HA -0.560 4.235 4.527 0.447 0.000 0.297 16 F C 2.286 177.935 175.800 -0.252 0.000 1.114 16 F CA 2.717 60.824 58.000 0.178 0.000 1.207 16 F CB -1.096 38.084 39.000 0.300 0.000 0.964 16 F HN 0.803 9.248 8.300 0.444 0.122 0.486 17 E N -2.215 118.043 120.200 0.098 0.000 2.051 17 E HA -0.419 3.888 4.350 -0.072 0.000 0.192 17 E C 2.499 179.060 176.600 -0.065 0.000 0.991 17 E CA 3.538 59.929 56.400 -0.014 0.000 0.799 17 E CB -0.393 29.341 29.700 0.056 0.000 0.748 17 E HN -0.538 7.950 8.360 0.213 0.000 0.449 18 R N -0.641 119.846 120.500 -0.022 0.000 2.122 18 R HA -0.515 3.816 4.340 -0.014 0.000 0.236 18 R C 2.222 178.471 176.300 -0.085 0.000 1.129 18 R CA 3.902 59.987 56.100 -0.024 0.000 0.925 18 R CB -0.263 30.050 30.300 0.022 0.000 0.850 18 R HN 0.195 8.310 8.270 0.032 0.175 0.431 19 K N -2.017 118.313 120.400 -0.116 0.000 2.034 19 K HA -0.341 3.980 4.320 0.001 0.000 0.214 19 K C 2.371 178.816 176.600 -0.259 0.000 1.051 19 K CA 2.863 59.083 56.287 -0.112 0.000 0.931 19 K CB -0.687 31.883 32.500 0.116 0.000 0.715 19 K HN 0.148 8.365 8.250 -0.054 0.000 0.446 20 Y N 0.553 120.303 120.300 -0.917 0.000 2.114 20 Y HA -0.498 3.832 4.550 -0.366 0.000 0.282 20 Y C 1.866 177.646 175.900 -0.200 0.000 1.165 20 Y CA 2.980 60.710 58.100 -0.617 0.000 1.148 20 Y CB -0.279 37.731 38.460 -0.749 0.000 0.972 20 Y HN -0.369 7.222 8.280 -1.149 0.000 0.504 21 A N -2.920 119.796 122.820 -0.174 0.000 1.940 21 A HA -0.422 3.756 4.320 -0.235 0.000 0.219 21 A C 2.711 180.208 177.584 -0.145 0.000 1.176 21 A CA 2.918 54.858 52.037 -0.161 0.000 0.631 21 A CB -0.847 18.120 19.000 -0.056 0.000 0.814 21 A HN 0.970 8.875 8.150 -0.089 0.192 0.446 22 Q N -0.663 119.076 119.800 -0.103 0.000 2.084 22 Q HA -0.341 3.968 4.340 -0.051 0.000 0.202 22 Q C 2.843 178.808 176.000 -0.060 0.000 0.978 22 Q CA 3.163 58.931 55.803 -0.059 0.000 0.844 22 Q CB -0.098 28.627 28.738 -0.023 0.000 0.898 22 Q HN 0.535 8.542 8.270 -0.101 0.203 0.426 23 A N -2.089 120.689 122.820 -0.071 0.000 2.131 23 A HA -0.145 4.174 4.320 -0.002 0.000 0.220 23 A C 0.864 178.423 177.584 -0.042 0.000 1.158 23 A CA 2.315 54.330 52.037 -0.036 0.000 0.665 23 A CB -0.204 18.790 19.000 -0.009 0.000 0.795 23 A HN 0.021 8.034 8.150 -0.089 0.083 0.460 24 I N -9.912 110.580 120.570 -0.129 0.000 3.947 24 I HA 0.214 4.323 4.170 -0.103 0.000 0.327 24 I C -0.924 175.121 176.117 -0.120 0.000 1.519 24 I CA -1.368 59.847 61.300 -0.141 0.000 1.122 24 I CB 0.835 38.696 38.000 -0.231 0.000 1.146 24 I HN -0.700 7.211 8.210 -0.178 0.192 0.442 25 K N -1.015 119.333 120.400 -0.087 0.000 3.490 25 K HA -0.419 3.870 4.320 -0.052 0.000 0.273 25 K C -1.567 174.993 176.600 -0.068 0.000 0.916 25 K CA 0.964 57.212 56.287 -0.064 0.000 0.718 25 K CB -2.832 29.637 32.500 -0.051 0.000 1.477 25 K HN 0.241 8.224 8.250 -0.077 0.220 0.452 26 A N -0.645 122.130 122.820 -0.075 0.000 2.271 26 A HA 0.160 4.447 4.320 -0.055 0.000 0.317 26 A C -0.948 176.614 177.584 -0.037 0.000 1.245 26 A CA -0.497 51.505 52.037 -0.060 0.000 0.857 26 A CB 1.130 20.086 19.000 -0.073 0.000 1.175 26 A HN 0.173 8.113 8.150 -0.087 0.159 0.512 27 K N 2.971 123.355 120.400 -0.026 0.000 2.469 27 K HA 0.137 4.448 4.320 -0.015 0.000 0.201 27 K C -0.440 176.154 176.600 -0.009 0.000 1.028 27 K CA -0.024 56.253 56.287 -0.016 0.000 1.170 27 K CB -0.062 32.430 32.500 -0.014 0.000 0.874 27 K HN 0.387 8.620 8.250 -0.028 0.000 0.507 28 G N 0.523 109.319 108.800 -0.007 0.000 2.730 28 G HA2 0.232 4.193 3.960 0.003 0.000 0.289 28 G HA3 0.232 4.193 3.960 0.001 0.000 0.289 28 G C -3.000 171.906 174.900 0.012 0.000 1.341 28 G CA -1.815 43.286 45.100 0.002 0.000 0.932 28 G HN -0.487 7.699 8.290 -0.013 0.096 0.481 29 P HA 0.168 4.607 4.420 0.032 0.000 0.276 29 P C -1.117 176.209 177.300 0.043 0.000 1.264 29 P CA -0.362 62.755 63.100 0.029 0.000 0.769 29 P CB -0.024 31.690 31.700 0.024 0.000 0.840 30 V N 0.292 120.248 119.914 0.070 0.000 2.881 30 V HA 0.329 4.501 4.120 0.087 0.000 0.316 30 V C -1.355 174.793 176.094 0.090 0.000 1.070 30 V CA -2.712 59.656 62.300 0.114 0.000 0.976 30 V CB 2.532 34.474 31.823 0.198 0.000 1.038 30 V HN -0.002 8.232 8.190 0.073 0.000 0.446 31 T N 2.255 116.849 114.554 0.066 0.000 2.867 31 T HA 0.152 4.470 4.350 -0.053 0.000 0.282 31 T C -0.753 173.823 174.700 -0.207 0.000 1.000 31 T CA -0.202 61.867 62.100 -0.051 0.000 1.042 31 T CB 1.139 69.977 68.868 -0.051 0.000 0.973 31 T HN -0.249 8.053 8.240 0.103 0.000 0.465 32 I N 5.124 125.470 120.570 -0.372 0.000 2.297 32 I HA 0.308 3.945 4.170 -0.887 0.000 0.291 32 I C -2.141 173.510 176.117 -0.778 0.000 1.033 32 I CA -2.910 58.004 61.300 -0.643 0.000 1.253 32 I CB 0.987 38.710 38.000 -0.462 0.000 1.396 32 I HN 0.045 8.091 8.210 -0.274 0.000 0.476 33 P HA 0.102 4.199 4.420 -0.539 0.000 0.275 33 P C -0.574 176.572 177.300 -0.256 0.000 1.276 33 P CA -0.652 62.244 63.100 -0.341 0.000 0.782 33 P CB 0.112 31.848 31.700 0.060 0.000 0.851 34 Y N 4.824 125.090 120.300 -0.056 0.000 2.263 34 Y HA -0.204 4.220 4.550 -0.209 0.000 0.292 34 Y C 0.455 176.380 175.900 0.043 0.000 1.130 34 Y CA 3.998 62.043 58.100 -0.093 0.000 1.179 34 Y CB -2.894 35.489 38.460 -0.129 0.000 0.998 34 Y HN 0.302 8.035 8.280 -0.913 0.000 0.532 35 P HA -0.082 4.409 4.420 0.118 0.000 0.213 35 P C 1.329 178.723 177.300 0.156 0.000 1.176 35 P CA 2.153 65.336 63.100 0.139 0.000 0.894 35 P CB -0.322 31.439 31.700 0.101 0.000 0.771 36 L N -3.723 117.617 121.223 0.194 0.000 2.103 36 L HA -0.351 4.124 4.340 0.224 0.000 0.215 36 L C 2.709 179.740 176.870 0.268 0.000 1.080 36 L CA 2.913 57.901 54.840 0.248 0.000 0.764 36 L CB -0.699 41.515 42.059 0.258 0.000 0.890 36 L HN -0.051 8.279 8.230 0.166 0.000 0.435 37 F N -3.137 116.892 119.950 0.132 0.000 2.234 37 F HA -0.187 4.459 4.527 0.199 0.000 0.296 37 F C 1.981 177.868 175.800 0.145 0.000 1.089 37 F CA 2.841 60.949 58.000 0.181 0.000 1.343 37 F CB 0.087 39.246 39.000 0.264 0.000 1.040 37 F HN -0.698 7.956 8.300 0.602 0.007 0.498 38 Q N -0.698 119.266 119.800 0.274 0.000 2.046 38 Q HA -0.413 4.032 4.340 0.174 0.000 0.200 38 Q C 2.470 178.489 176.000 0.031 0.000 0.975 38 Q CA 3.154 59.042 55.803 0.142 0.000 0.836 38 Q CB -0.097 28.698 28.738 0.095 0.000 0.896 38 Q HN -0.022 8.211 8.270 0.284 0.207 0.428 39 S N -2.002 113.655 115.700 -0.072 0.000 2.428 39 S HA -0.150 4.205 4.470 -0.192 0.000 0.230 39 S C 0.502 174.813 174.600 -0.481 0.000 1.014 39 S CA 2.300 60.311 58.200 -0.314 0.000 0.957 39 S CB 0.426 63.344 63.200 -0.470 0.000 0.784 39 S HN 0.576 8.742 8.310 -0.025 0.129 0.499 40 H N -0.255 118.845 119.070 0.049 0.000 2.348 40 H HA 0.309 4.878 4.556 0.022 0.000 0.232 40 H C -0.999 174.346 175.328 0.029 0.000 1.419 40 H CA -1.818 54.238 56.048 0.013 0.000 1.416 40 H CB -0.605 29.134 29.762 -0.040 0.000 1.510 40 H HN -0.548 7.594 8.280 -0.021 0.126 0.507 41 V N -2.678 117.327 119.914 0.150 0.000 3.541 41 V HA 0.116 4.662 4.120 0.250 -0.276 0.267 41 V C 0.533 176.751 176.094 0.208 0.000 1.213 41 V CA 0.988 63.404 62.300 0.194 0.000 1.149 41 V CB 0.391 32.307 31.823 0.156 0.000 0.822 41 V HN -0.022 8.231 8.190 0.104 0.000 0.462 42 E N -3.084 117.211 120.200 0.158 0.000 2.489 42 E HA -0.070 4.321 4.350 0.067 0.000 0.193 42 E C -0.336 176.386 176.600 0.203 0.000 1.057 42 E CA 1.201 57.678 56.400 0.128 0.000 0.866 42 E CB -0.415 29.329 29.700 0.073 0.000 0.916 42 E HN 0.143 8.542 8.360 0.147 0.048 0.500 43 D N -2.636 117.876 120.400 0.188 0.000 2.871 43 D HA 0.183 4.875 4.640 0.087 0.000 0.291 43 D C -1.103 175.061 176.300 -0.227 0.000 1.150 43 D CA 1.622 55.637 54.000 0.025 0.000 0.999 43 D CB 3.764 44.515 40.800 -0.081 0.000 1.452 43 D HN -0.707 7.599 8.370 0.173 0.169 0.465 44 L N -0.127 120.922 121.223 -0.290 0.000 2.262 44 L HA 0.588 4.652 4.340 -0.776 -0.189 0.288 44 L C -1.479 175.217 176.870 -0.290 0.000 1.035 44 L CA -0.587 53.815 54.840 -0.731 0.000 0.820 44 L CB 0.161 41.322 42.059 -1.497 0.000 1.204 44 L HN -0.151 7.993 8.230 -0.143 0.000 0.424 45 Y N -0.307 119.929 120.300 -0.106 0.000 2.592 45 Y HA 0.329 4.954 4.550 0.124 0.000 0.334 45 Y C -3.210 172.434 175.900 -0.426 0.000 1.136 45 Y CA -1.904 56.146 58.100 -0.082 0.000 1.042 45 Y CB 2.048 40.467 38.460 -0.068 0.000 1.325 45 Y HN 0.089 7.819 8.280 -0.917 0.000 0.457 46 V N 1.696 121.187 119.914 -0.706 0.000 2.539 46 V HA 0.278 3.834 4.120 -1.125 -0.111 0.292 46 V C -0.559 175.308 176.094 -0.378 0.000 1.045 46 V CA -0.498 61.155 62.300 -1.078 0.000 0.945 46 V CB 1.458 32.017 31.823 -2.106 0.000 0.993 46 V HN 0.173 7.936 8.190 -0.712 0.000 0.464 47 E N 4.673 124.716 120.200 -0.261 0.000 2.404 47 E HA 0.356 4.666 4.350 -0.066 0.000 0.264 47 E C 0.076 176.643 176.600 -0.055 0.000 0.946 47 E CA -1.902 54.452 56.400 -0.076 0.000 0.806 47 E CB 3.389 33.106 29.700 0.028 0.000 1.334 47 E HN 0.917 8.946 8.360 -0.335 0.130 0.429 48 G N -1.787 107.007 108.800 -0.011 0.000 2.184 48 G HA2 -0.387 3.582 3.960 0.016 0.000 0.264 48 G HA3 -0.387 3.786 3.960 0.029 -0.196 0.264 48 G C -1.341 173.571 174.900 0.019 0.000 0.975 48 G CA 0.964 46.073 45.100 0.014 0.000 0.642 48 G HN 0.388 8.674 8.290 -0.007 0.000 0.536 49 L N -0.786 120.439 121.223 0.004 0.000 2.467 49 L HA -0.031 4.336 4.340 0.045 0.000 0.270 49 L C -1.109 175.766 176.870 0.008 0.000 1.205 49 L CA -1.534 53.318 54.840 0.020 0.000 0.828 49 L CB -0.405 41.668 42.059 0.023 0.000 1.101 49 L HN -0.275 7.869 8.230 -0.019 0.075 0.479 50 P HA 0.106 4.524 4.420 -0.003 0.000 0.293 50 P C -1.197 176.095 177.300 -0.013 0.000 1.298 50 P CA -1.019 62.076 63.100 -0.009 0.000 0.757 50 P CB 0.734 32.422 31.700 -0.020 0.000 1.262 51 E N -0.786 119.406 120.200 -0.013 0.000 2.283 51 E HA -0.118 4.229 4.350 -0.006 0.000 0.278 51 E C 0.700 177.292 176.600 -0.013 0.000 1.027 51 E CA 0.485 56.880 56.400 -0.009 0.000 0.843 51 E CB 0.466 30.163 29.700 -0.006 0.000 1.062 51 E HN 0.102 8.455 8.360 -0.012 0.000 0.401 52 G N 3.066 111.864 108.800 -0.004 0.000 2.198 52 G HA2 -0.270 3.697 3.960 0.012 0.000 0.260 52 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.260 52 G C -1.459 173.435 174.900 -0.010 0.000 1.025 52 G CA 0.368 45.469 45.100 0.001 0.000 0.769 52 G HN 0.467 8.758 8.290 0.001 0.000 0.507 53 I N -1.275 119.283 120.570 -0.020 0.000 2.588 53 I HA 0.091 4.229 4.170 -0.053 0.000 0.278 53 I C -2.761 173.363 176.117 0.011 0.000 1.144 53 I CA -2.498 58.757 61.300 -0.075 0.000 1.074 53 I CB 1.866 39.741 38.000 -0.210 0.000 1.235 53 I HN -0.800 7.390 8.210 -0.007 0.016 0.472 54 P HA 0.087 4.595 4.420 0.147 0.000 0.318 54 P C -1.621 175.891 177.300 0.353 0.000 1.309 54 P CA -1.183 62.035 63.100 0.198 0.000 0.736 54 P CB 0.957 32.767 31.700 0.183 0.000 1.440 55 F N 1.309 121.348 119.950 0.149 0.000 2.291 55 F HA 0.142 4.786 4.527 0.195 0.000 0.368 55 F C -1.519 174.372 175.800 0.151 0.000 1.085 55 F CA -1.004 57.066 58.000 0.115 0.000 1.165 55 F CB 0.257 39.219 39.000 -0.063 0.000 1.429 55 F HN -0.084 8.422 8.300 0.343 0.000 0.503 56 R N 5.880 126.406 120.500 0.043 0.000 2.817 56 R HA 0.262 4.308 4.340 -0.490 0.000 0.268 56 R C -1.541 174.558 176.300 -0.335 0.000 1.027 56 R CA -2.360 53.563 56.100 -0.295 0.000 0.928 56 R CB 3.120 33.270 30.300 -0.251 0.000 1.228 56 R HN 0.632 9.264 8.270 0.604 0.000 0.469 57 R N 0.476 120.719 120.500 -0.429 0.000 2.474 57 R HA -0.172 4.072 4.340 -0.160 0.000 0.290 57 R C 0.033 176.036 176.300 -0.496 0.000 0.918 57 R CA 0.550 56.427 56.100 -0.372 0.000 1.130 57 R CB -0.171 29.841 30.300 -0.480 0.000 0.881 57 R HN 0.338 8.313 8.270 -0.492 0.000 0.416 58 P HA 0.061 4.367 4.420 -0.191 0.000 0.242 58 P C -0.553 176.643 177.300 -0.175 0.000 1.197 58 P CA 1.089 64.063 63.100 -0.209 0.000 0.765 58 P CB 0.319 31.839 31.700 -0.300 0.000 0.936 59 S N -4.942 110.629 115.700 -0.215 0.000 2.631 59 S HA -0.085 4.324 4.470 -0.102 0.000 0.217 59 S C 0.270 174.774 174.600 -0.160 0.000 0.958 59 S CA 1.348 59.458 58.200 -0.150 0.000 0.920 59 S CB -0.289 62.831 63.200 -0.134 0.000 0.776 59 S HN -0.189 7.880 8.310 -0.257 0.087 0.517 60 T N -1.172 113.239 114.554 -0.239 0.000 3.075 60 T HA 0.051 4.326 4.350 -0.125 0.000 0.251 60 T C 0.170 174.823 174.700 -0.077 0.000 0.979 60 T CA 0.318 62.301 62.100 -0.194 0.000 1.033 60 T CB 1.465 70.166 68.868 -0.279 0.000 1.104 60 T HN -0.803 7.131 8.240 -0.368 0.085 0.473 61 Y N 2.502 122.781 120.300 -0.035 0.000 2.861 61 Y HA -0.235 4.310 4.550 -0.009 0.000 0.344 61 Y C 0.643 176.529 175.900 -0.023 0.000 1.272 61 Y CA 1.010 59.098 58.100 -0.019 0.000 1.502 61 Y CB -0.014 38.436 38.460 -0.015 0.000 1.333 61 Y HN -0.863 7.146 8.280 -0.451 0.000 0.634 62 G N -0.343 108.559 108.800 0.170 0.000 2.606 62 G HA2 -0.072 3.924 3.960 0.059 0.000 0.252 62 G HA3 -0.072 3.924 3.960 0.060 0.000 0.252 62 G C 0.204 175.138 174.900 0.056 0.000 1.206 62 G CA -0.875 44.272 45.100 0.079 0.000 0.861 62 G HN -0.228 8.175 8.290 0.188 0.000 0.561 63 I N 0.686 121.274 120.570 0.031 0.000 2.208 63 I HA -0.260 3.921 4.170 0.019 0.000 0.245 63 I C -0.320 175.803 176.117 0.011 0.000 1.097 63 I CA 5.464 66.775 61.300 0.018 0.000 1.363 63 I CB -1.348 36.658 38.000 0.010 0.000 1.051 63 I HN 0.476 8.701 8.210 0.025 0.000 0.413 64 P HA -0.020 4.398 4.420 -0.002 0.000 0.220 64 P C 1.723 179.016 177.300 -0.012 0.000 1.152 64 P CA 2.353 65.453 63.100 -0.000 0.000 0.812 64 P CB -0.484 31.217 31.700 0.001 0.000 0.792 65 R N -2.191 118.303 120.500 -0.010 0.000 2.092 65 R HA -0.275 4.027 4.340 -0.063 0.000 0.231 65 R C 2.380 178.622 176.300 -0.096 0.000 1.119 65 R CA 4.031 60.098 56.100 -0.055 0.000 0.970 65 R CB -0.322 29.959 30.300 -0.032 0.000 0.864 65 R HN -0.069 8.108 8.270 0.012 0.100 0.440 66 L N -0.829 120.373 121.223 -0.035 0.000 2.005 66 L HA -0.427 3.871 4.340 -0.070 0.000 0.207 66 L C 1.684 178.535 176.870 -0.032 0.000 1.072 66 L CA 3.163 57.984 54.840 -0.032 0.000 0.744 66 L CB -0.397 41.669 42.059 0.012 0.000 0.895 66 L HN 0.366 8.600 8.230 0.007 0.000 0.433 67 E N -1.195 118.995 120.200 -0.017 0.000 2.113 67 E HA -0.521 3.826 4.350 -0.006 0.000 0.210 67 E C 2.702 179.296 176.600 -0.011 0.000 1.040 67 E CA 3.559 59.953 56.400 -0.010 0.000 0.847 67 E CB -0.381 29.315 29.700 -0.006 0.000 0.755 67 E HN -0.584 7.769 8.360 -0.011 0.000 0.459 68 R N -2.073 118.414 120.500 -0.022 0.000 2.094 68 R HA -0.338 3.997 4.340 -0.009 0.000 0.239 68 R C 2.697 178.990 176.300 -0.012 0.000 1.137 68 R CA 3.102 59.189 56.100 -0.020 0.000 0.943 68 R CB -0.252 30.027 30.300 -0.035 0.000 0.850 68 R HN -0.632 7.621 8.270 -0.029 0.000 0.433 69 I N -1.364 119.188 120.570 -0.030 0.000 2.300 69 I HA -0.524 3.662 4.170 0.026 0.000 0.252 69 I C 1.196 177.345 176.117 0.053 0.000 1.119 69 I CA 3.795 65.102 61.300 0.013 0.000 1.384 69 I CB -0.224 37.770 38.000 -0.009 0.000 1.062 69 I HN -0.727 7.383 8.210 -0.067 0.061 0.426 70 L N -5.023 116.217 121.223 0.028 0.000 2.240 70 L HA -0.268 4.107 4.340 0.058 0.000 0.211 70 L C 1.431 178.322 176.870 0.035 0.000 1.106 70 L CA 1.486 56.348 54.840 0.036 0.000 0.793 70 L CB 0.078 42.147 42.059 0.018 0.000 0.927 70 L HN -0.348 7.754 8.230 0.005 0.131 0.446 71 L N -3.498 117.739 121.223 0.024 0.000 2.418 71 L HA -0.092 4.262 4.340 0.022 0.000 0.218 71 L C 1.010 177.897 176.870 0.028 0.000 1.125 71 L CA 1.593 56.445 54.840 0.021 0.000 0.835 71 L CB 0.042 42.107 42.059 0.011 0.000 0.953 71 L HN -0.295 7.778 8.230 0.015 0.166 0.454 72 A N -2.764 120.078 122.820 0.037 0.000 2.348 72 A HA 0.235 4.575 4.320 0.034 0.000 0.224 72 A C 0.482 178.105 177.584 0.066 0.000 1.227 72 A CA 1.108 53.170 52.037 0.043 0.000 0.885 72 A CB 0.018 19.040 19.000 0.036 0.000 0.933 72 A HN 0.186 8.191 8.150 0.039 0.168 0.506 73 K N -1.780 118.667 120.400 0.079 0.000 2.089 73 K HA -0.435 3.970 4.320 0.143 0.000 0.210 73 K C 1.153 177.805 176.600 0.086 0.000 1.048 73 K CA 3.166 59.515 56.287 0.104 0.000 0.926 73 K CB -1.075 31.483 32.500 0.096 0.000 0.714 73 K HN -0.720 7.383 8.250 0.068 0.188 0.448 74 E N -3.053 117.184 120.200 0.062 0.000 2.160 74 E HA -0.281 4.101 4.350 0.052 0.000 0.195 74 E C 1.563 178.194 176.600 0.052 0.000 0.991 74 E CA 2.292 58.723 56.400 0.051 0.000 0.810 74 E CB -0.396 29.326 29.700 0.037 0.000 0.742 74 E HN 0.158 8.547 8.360 0.054 0.003 0.466 75 R N -3.586 116.946 120.500 0.053 0.000 2.146 75 R HA 0.002 4.367 4.340 0.042 0.000 0.206 75 R C 1.807 178.143 176.300 0.060 0.000 1.049 75 R CA -0.167 55.961 56.100 0.047 0.000 1.029 75 R CB 1.392 31.713 30.300 0.035 0.000 0.949 75 R HN -0.079 8.056 8.270 0.054 0.168 0.471 76 I N 2.394 123.012 120.570 0.080 0.000 3.087 76 I HA -0.382 3.948 4.170 0.062 -0.123 0.318 76 I C -1.349 174.839 176.117 0.118 0.000 1.209 76 I CA 2.523 63.885 61.300 0.103 0.000 1.460 76 I CB -0.245 37.861 38.000 0.177 0.000 1.306 76 I HN 0.540 8.597 8.210 0.084 0.204 0.560 77 R N 4.406 124.961 120.500 0.093 0.000 2.634 77 R HA 0.251 4.722 4.340 0.219 0.000 0.263 77 R C -2.642 173.698 176.300 0.068 0.000 1.060 77 R CA -0.573 55.607 56.100 0.134 0.000 0.898 77 R CB 4.336 34.681 30.300 0.075 0.000 1.253 77 R HN 0.983 9.164 8.270 0.001 0.089 0.461 78 F N 3.387 123.309 119.950 -0.046 0.000 2.375 78 F HA 0.270 4.708 4.527 -0.149 0.000 0.361 78 F C -0.413 175.320 175.800 -0.111 0.000 1.117 78 F CA -0.757 57.200 58.000 -0.072 0.000 1.037 78 F CB 1.598 40.627 39.000 0.048 0.000 1.192 78 F HN 0.380 8.893 8.300 0.356 0.000 0.452 79 V N 6.524 126.317 119.914 -0.203 0.000 2.364 79 V HA 0.105 4.113 4.120 -0.186 0.000 0.272 79 V C -1.286 174.516 176.094 -0.486 0.000 1.036 79 V CA -1.147 60.927 62.300 -0.376 0.000 0.880 79 V CB 0.235 31.718 31.823 -0.568 0.000 0.991 79 V HN 0.468 8.439 8.190 -0.364 0.000 0.460 80 I N 8.193 128.565 120.570 -0.329 0.000 2.448 80 I HA 0.076 3.997 4.170 -0.415 0.000 0.284 80 I C 0.081 175.896 176.117 -0.503 0.000 1.135 80 I CA -2.464 58.581 61.300 -0.424 0.000 1.207 80 I CB -2.871 34.873 38.000 -0.426 0.000 1.548 80 I HN 0.592 8.657 8.210 -0.241 0.000 0.543 81 K N 4.450 124.599 120.400 -0.419 0.000 1.987 81 K HA -0.382 3.809 4.320 -0.215 0.000 0.216 81 K C 0.163 176.607 176.600 -0.261 0.000 1.051 81 K CA 2.810 58.936 56.287 -0.267 0.000 0.942 81 K CB 0.076 32.484 32.500 -0.154 0.000 0.722 81 K HN -0.288 7.656 8.250 -0.511 0.000 0.444 82 K N -2.905 117.334 120.400 -0.268 0.000 2.234 82 K HA 0.042 4.273 4.320 -0.149 0.000 0.277 82 K C -0.591 175.883 176.600 -0.210 0.000 1.038 82 K CA -0.968 55.196 56.287 -0.204 0.000 0.888 82 K CB -0.023 32.362 32.500 -0.192 0.000 1.091 82 K HN -0.070 8.006 8.250 -0.289 0.000 0.467 83 H N 4.198 123.217 119.070 -0.086 0.000 2.344 83 H HA -0.058 4.464 4.556 -0.057 0.000 0.307 83 H C 1.571 176.871 175.328 -0.047 0.000 1.057 83 H CA 2.898 58.908 56.048 -0.062 0.000 1.373 83 H CB 1.284 31.012 29.762 -0.057 0.000 1.421 83 H HN 0.491 8.778 8.280 0.012 0.000 0.532 84 E N 0.223 120.473 120.200 0.083 0.000 2.114 84 E HA -0.299 4.074 4.350 0.037 0.000 0.199 84 E C 0.996 177.598 176.600 0.004 0.000 1.008 84 E CA 2.547 58.964 56.400 0.028 0.000 0.810 84 E CB -1.291 28.410 29.700 0.001 0.000 0.739 84 E HN 0.212 8.620 8.360 0.081 0.000 0.456 85 L N -3.817 117.377 121.223 -0.048 0.000 2.151 85 L HA -0.367 3.908 4.340 -0.107 0.000 0.215 85 L C 0.743 177.618 176.870 0.008 0.000 1.084 85 L CA 2.171 56.956 54.840 -0.092 0.000 0.764 85 L CB -0.273 41.644 42.059 -0.236 0.000 0.891 85 L HN -0.355 7.832 8.230 -0.070 0.001 0.435 86 L N -5.039 116.215 121.223 0.052 0.000 1.982 86 L HA -0.208 4.218 4.340 0.143 0.000 0.206 86 L C 0.601 177.529 176.870 0.098 0.000 1.078 86 L CA 1.506 56.420 54.840 0.123 0.000 0.749 86 L CB 0.086 42.267 42.059 0.204 0.000 0.894 86 L HN -0.259 7.857 8.230 0.049 0.144 0.436 87 N N -1.761 116.985 118.700 0.077 0.000 2.226 87 N HA -0.248 4.526 4.740 0.057 0.000 0.232 87 N C -1.203 174.334 175.510 0.045 0.000 1.255 87 N CA 1.452 54.533 53.050 0.052 0.000 0.855 87 N CB 0.303 38.808 38.487 0.030 0.000 1.095 87 N HN -0.702 7.726 8.380 0.081 0.000 0.444 88 S N -2.476 113.246 115.700 0.037 0.000 3.098 88 S HA -0.213 4.274 4.470 0.029 0.000 0.805 88 S C -0.937 173.690 174.600 0.044 0.000 0.883 88 S CA 1.153 59.373 58.200 0.034 0.000 1.384 88 S CB 0.191 63.407 63.200 0.028 0.000 1.040 88 S HN 0.074 8.404 8.310 0.033 0.000 0.525 89 T N 2.701 117.279 114.554 0.041 0.000 3.551 89 T HA -0.023 4.355 4.350 0.046 0.000 0.294 89 T C -0.301 174.421 174.700 0.035 0.000 0.865 89 T CA 0.109 62.236 62.100 0.045 0.000 0.938 89 T CB 0.351 69.253 68.868 0.055 0.000 1.139 89 T HN 0.087 8.347 8.240 0.034 0.000 0.689 90 R N 0.190 120.709 120.500 0.031 0.000 2.096 90 R HA 0.090 4.444 4.340 0.024 0.000 0.046 90 R C -1.595 174.719 176.300 0.022 0.000 0.822 90 R CA 0.683 56.798 56.100 0.025 0.000 3.157 90 R CB 0.622 30.937 30.300 0.025 0.000 1.108 90 R HN -0.263 8.027 8.270 0.032 0.000 0.542 91 E N -0.427 119.788 120.200 0.025 0.000 8.367 91 E HA -0.294 4.071 4.350 0.024 0.000 0.467 91 E C -1.916 174.694 176.600 0.018 0.000 0.968 91 E CA 0.708 57.121 56.400 0.021 0.000 1.684 91 E CB 0.456 30.167 29.700 0.018 0.000 0.997 91 E HN -0.103 8.275 8.360 0.029 0.000 0.275 92 D N -0.539 119.871 120.400 0.016 0.000 9.995 92 D HA -0.237 4.410 4.640 0.013 0.000 0.302 92 D C -1.158 175.152 176.300 0.015 0.000 2.824 92 D CA 0.640 54.648 54.000 0.014 0.000 2.571 92 D CB 0.292 41.099 40.800 0.012 0.000 1.084 92 D HN 0.093 8.473 8.370 0.017 0.000 0.817 93 L N 3.636 124.868 121.223 0.015 0.000 2.194 93 L HA 0.099 4.449 4.340 0.016 0.000 0.197 93 L C 0.276 177.154 176.870 0.013 0.000 1.106 93 L CA 1.643 56.492 54.840 0.015 0.000 0.785 93 L CB 0.506 42.575 42.059 0.016 0.000 0.960 93 L HN 0.142 8.380 8.230 0.014 0.000 0.465 94 S N -3.052 112.655 115.700 0.011 0.000 2.994 94 S HA -0.229 4.246 4.470 0.009 0.000 0.848 94 S C -0.598 174.008 174.600 0.010 0.000 0.929 94 S CA 0.473 58.679 58.200 0.010 0.000 1.388 94 S CB 0.226 63.431 63.200 0.010 0.000 1.001 94 S HN -0.149 8.168 8.310 0.011 0.000 0.347 95 G N 2.928 111.733 108.800 0.009 0.000 2.336 95 G HA2 0.324 4.289 3.960 0.009 0.000 0.286 95 G HA3 0.324 4.290 3.960 0.011 0.000 0.286 95 G C -2.856 172.049 174.900 0.008 0.000 1.269 95 G CA -0.602 44.503 45.100 0.009 0.000 0.873 95 G HN 0.287 8.582 8.290 0.008 0.000 0.494 96 P HA 0.312 4.736 4.420 0.006 0.000 0.279 96 P C -1.352 175.953 177.300 0.008 0.000 1.282 96 P CA -0.831 62.273 63.100 0.007 0.000 0.788 96 P CB 0.752 32.456 31.700 0.007 0.000 1.139 97 S N -0.949 114.755 115.700 0.007 0.000 2.498 97 S HA 0.143 4.618 4.470 0.008 0.000 0.317 97 S C -0.016 174.589 174.600 0.007 0.000 1.090 97 S CA -0.163 58.041 58.200 0.007 0.000 1.089 97 S CB 1.026 64.229 63.200 0.006 0.000 0.997 97 S HN -0.055 8.259 8.310 0.006 0.000 0.470 98 S N 6.902 122.607 115.700 0.008 0.000 2.790 98 S HA 0.084 4.558 4.470 0.007 0.000 0.202 98 S C -0.276 174.329 174.600 0.008 0.000 1.383 98 S CA -0.349 57.856 58.200 0.008 0.000 1.026 98 S CB -0.320 62.886 63.200 0.010 0.000 1.253 98 S HN 0.524 8.840 8.310 0.009 0.000 0.489 99 G N 0.000 108.804 108.800 0.006 0.000 5.446 99 G HA2 0.000 nan 3.960 nan 0.000 0.244 99 G HA3 0.000 3.964 3.960 0.006 0.000 0.244 99 G CA 0.000 45.103 45.100 0.006 0.000 0.502 99 G HN 0.000 8.293 8.290 0.006 0.000 0.925