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 1wx6_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGLSN GQGSRVLHVV QTLYPFSSVT EEELNFEKGE TMEVIEKPEN DATA SEQUENCE DPEWWKCKNA RGQVGLVPKN YVVVLSDGPA LHPAHSGPSS G 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 3.962 3.960 0.004 0.000 0.244 1 G C 0.000 174.902 174.900 0.004 0.000 0.946 1 G CA 0.000 45.102 45.100 0.003 0.000 0.502 2 S N 1.955 117.657 115.700 0.003 0.000 2.562 2 S HA 0.172 4.645 4.470 0.004 0.000 0.281 2 S C 0.164 174.767 174.600 0.004 0.000 1.333 2 S CA 0.024 58.226 58.200 0.003 0.000 1.052 2 S CB 0.862 64.064 63.200 0.003 0.000 0.884 2 S HN -0.088 8.223 8.310 0.003 0.000 0.506 3 S N 1.522 117.224 115.700 0.004 0.000 2.593 3 S HA 0.287 4.760 4.470 0.004 0.000 0.297 3 S C -0.719 173.883 174.600 0.004 0.000 1.112 3 S CA -0.320 57.883 58.200 0.004 0.000 1.043 3 S CB 0.778 63.981 63.200 0.005 0.000 1.054 3 S HN 0.073 8.385 8.310 0.004 0.000 0.516 4 G N 2.976 111.778 108.800 0.004 0.000 2.695 4 G HA2 0.121 4.083 3.960 0.004 0.000 0.290 4 G HA3 0.121 4.083 3.960 0.003 0.000 0.290 4 G C -1.942 172.960 174.900 0.004 0.000 1.410 4 G CA 0.385 45.487 45.100 0.004 0.000 0.844 4 G HN 0.081 8.374 8.290 0.004 0.000 0.478 5 S N -1.212 114.490 115.700 0.003 0.000 2.543 5 S HA 0.378 4.850 4.470 0.004 0.000 0.271 5 S C -0.148 174.453 174.600 0.003 0.000 1.148 5 S CA -0.465 57.737 58.200 0.003 0.000 0.914 5 S CB 1.884 65.086 63.200 0.004 0.000 1.096 5 S HN 0.282 8.593 8.310 0.003 0.000 0.471 6 S N 4.158 119.860 115.700 0.002 0.000 2.339 6 S HA 0.050 4.521 4.470 0.002 0.000 0.213 6 S C -0.475 174.126 174.600 0.001 0.000 1.033 6 S CA 0.794 58.995 58.200 0.002 0.000 0.950 6 S CB 0.280 63.481 63.200 0.002 0.000 0.893 6 S HN 0.534 8.846 8.310 0.003 0.000 0.492 7 G N 0.404 109.205 108.800 0.002 0.000 2.467 7 G HA2 -0.186 3.775 3.960 0.001 0.000 0.226 7 G HA3 -0.186 3.774 3.960 0.000 0.000 0.226 7 G C -1.003 173.897 174.900 0.001 0.000 1.162 7 G CA -0.417 44.684 45.100 0.001 0.000 0.838 7 G HN -0.005 8.286 8.290 0.002 0.000 0.498 8 L N 0.052 121.276 121.223 0.001 0.000 2.380 8 L HA 0.161 4.501 4.340 0.001 0.000 0.273 8 L C 0.293 177.164 176.870 0.001 0.000 1.138 8 L CA 0.734 55.574 54.840 0.001 0.000 0.832 8 L CB 0.459 42.519 42.059 0.002 0.000 1.124 8 L HN 0.003 8.234 8.230 0.002 0.000 0.454 9 S N 2.568 118.268 115.700 -0.000 0.000 2.595 9 S HA 0.345 4.815 4.470 -0.001 0.000 0.281 9 S C -0.990 173.609 174.600 -0.001 0.000 1.117 9 S CA -0.776 57.423 58.200 -0.001 0.000 0.873 9 S CB 1.647 64.846 63.200 -0.003 0.000 1.108 9 S HN 0.138 8.448 8.310 -0.000 0.000 0.477 10 N N 0.549 119.248 118.700 -0.002 0.000 2.453 10 N HA 0.250 4.989 4.740 -0.002 0.000 0.290 10 N C -1.129 174.379 175.510 -0.005 0.000 1.250 10 N CA -0.222 52.827 53.050 -0.002 0.000 0.815 10 N CB 1.089 39.575 38.487 -0.001 0.000 1.381 10 N HN 0.033 8.412 8.380 -0.002 0.000 0.510 11 G N 0.131 108.928 108.800 -0.005 0.000 3.164 11 G HA2 0.196 4.150 3.960 -0.009 0.000 0.312 11 G HA3 0.196 4.151 3.960 -0.007 0.000 0.312 11 G C -0.842 174.053 174.900 -0.007 0.000 1.530 11 G CA 0.108 45.204 45.100 -0.007 0.000 1.079 11 G HN 0.114 8.402 8.290 -0.004 0.000 0.527 12 Q N 2.153 121.948 119.800 -0.009 0.000 2.257 12 Q HA 0.191 4.527 4.340 -0.008 0.000 0.262 12 Q C 0.869 176.861 176.000 -0.014 0.000 0.997 12 Q CA -0.821 54.976 55.803 -0.009 0.000 0.873 12 Q CB 2.073 30.806 28.738 -0.008 0.000 1.312 12 Q HN -0.135 8.129 8.270 -0.010 0.000 0.450 13 G N 1.374 110.166 108.800 -0.013 0.000 3.209 13 G HA2 0.069 4.018 3.960 -0.019 0.000 0.274 13 G HA3 0.069 4.020 3.960 -0.015 0.000 0.274 13 G C -1.077 173.809 174.900 -0.023 0.000 0.850 13 G CA -0.122 44.968 45.100 -0.017 0.000 1.907 13 G HN 0.253 8.537 8.290 -0.011 0.000 0.591 14 S N 2.175 117.858 115.700 -0.029 0.000 2.567 14 S HA 0.166 4.609 4.470 -0.045 0.000 0.270 14 S C -1.534 173.036 174.600 -0.049 0.000 1.152 14 S CA -0.160 58.016 58.200 -0.039 0.000 0.835 14 S CB 2.275 65.455 63.200 -0.033 0.000 1.115 14 S HN -0.519 7.727 8.310 -0.027 0.048 0.459 15 R N -1.099 119.360 120.500 -0.068 0.000 2.906 15 R HA 0.392 4.694 4.340 -0.064 0.000 0.258 15 R C -1.184 175.052 176.300 -0.107 0.000 1.156 15 R CA -1.669 54.383 56.100 -0.079 0.000 0.996 15 R CB 0.845 31.096 30.300 -0.081 0.000 1.259 15 R HN 0.280 8.503 8.270 -0.079 0.000 0.462 16 V N 1.442 121.288 119.914 -0.112 0.000 2.377 16 V HA -0.210 3.835 4.120 -0.125 0.000 0.254 16 V C -0.088 175.872 176.094 -0.224 0.000 1.060 16 V CA 1.415 63.633 62.300 -0.137 0.000 1.068 16 V CB -1.156 30.602 31.823 -0.108 0.000 1.113 16 V HN 0.277 8.410 8.190 -0.096 0.000 0.484 17 L N 7.895 128.933 121.223 -0.308 0.000 2.007 17 L HA -0.168 3.833 4.340 -0.566 0.000 0.205 17 L C -0.267 176.025 176.870 -0.964 0.000 1.073 17 L CA 2.465 56.928 54.840 -0.628 0.000 0.744 17 L CB 0.493 42.204 42.059 -0.580 0.000 0.898 17 L HN 0.531 8.516 8.230 -0.240 0.102 0.435 18 H N -8.100 110.892 119.070 -0.129 0.000 3.029 18 H HA 0.247 4.744 4.556 -0.098 0.000 0.358 18 H C -1.270 173.998 175.328 -0.099 0.000 1.129 18 H CA -1.437 54.541 56.048 -0.118 0.000 1.230 18 H CB 2.957 32.632 29.762 -0.146 0.000 1.827 18 H HN -0.825 7.286 8.280 -0.281 0.000 0.530 19 V N 5.770 125.707 119.914 0.039 0.000 2.455 19 V HA 0.085 4.343 4.120 -0.014 -0.146 0.273 19 V C -0.896 175.207 176.094 0.015 0.000 1.045 19 V CA -0.027 62.276 62.300 0.004 0.000 0.976 19 V CB -0.684 31.132 31.823 -0.010 0.000 0.993 19 V HN 0.122 8.343 8.190 0.052 0.000 0.475 20 V N 3.933 123.851 119.914 0.007 0.000 2.960 20 V HA 1.056 5.351 4.120 0.028 -0.158 0.315 20 V C -2.058 174.028 176.094 -0.014 0.000 1.087 20 V CA -3.819 58.493 62.300 0.021 0.000 0.982 20 V CB 3.821 35.689 31.823 0.075 0.000 1.039 20 V HN -0.287 7.899 8.190 -0.007 0.000 0.437 21 Q N 1.856 121.649 119.800 -0.012 0.000 2.348 21 Q HA 0.744 5.212 4.340 -0.056 -0.162 0.271 21 Q C -0.933 175.038 176.000 -0.047 0.000 1.067 21 Q CA -2.504 53.277 55.803 -0.038 0.000 0.839 21 Q CB 4.040 32.762 28.738 -0.026 0.000 1.354 21 Q HN 0.386 8.663 8.270 0.011 0.000 0.447 22 T N 0.830 115.348 114.554 -0.061 0.000 2.733 22 T HA 0.252 4.611 4.350 0.015 0.000 0.294 22 T C 0.501 175.205 174.700 0.007 0.000 0.956 22 T CA -0.341 61.758 62.100 -0.001 0.000 0.987 22 T CB 0.996 69.881 68.868 0.028 0.000 0.920 22 T HN 0.232 8.437 8.240 -0.059 0.000 0.470 23 L N 5.207 126.381 121.223 -0.081 0.000 2.095 23 L HA -0.086 4.077 4.340 -0.295 0.000 0.204 23 L C -0.578 175.987 176.870 -0.508 0.000 1.080 23 L CA 2.376 56.963 54.840 -0.421 0.000 0.759 23 L CB 0.654 42.236 42.059 -0.794 0.000 0.914 23 L HN 0.219 8.451 8.230 0.003 0.000 0.439 24 Y N -6.388 114.006 120.300 0.156 0.000 2.485 24 Y HA 0.315 4.937 4.550 0.119 0.000 0.345 24 Y C -2.578 173.528 175.900 0.344 0.000 0.998 24 Y CA -4.071 54.135 58.100 0.177 0.000 1.059 24 Y CB 0.593 39.087 38.460 0.057 0.000 1.234 24 Y HN -0.940 7.465 8.280 0.209 0.000 0.461 25 P HA -0.039 4.469 4.420 0.305 0.095 0.271 25 P C -2.073 175.346 177.300 0.199 0.000 1.233 25 P CA -0.105 63.154 63.100 0.265 0.000 0.764 25 P CB 0.325 32.112 31.700 0.144 0.000 0.825 26 F N 5.341 125.130 119.950 -0.269 0.000 2.553 26 F HA 0.266 4.686 4.527 -0.178 0.000 0.335 26 F C -2.321 173.084 175.800 -0.659 0.000 1.148 26 F CA -1.227 56.504 58.000 -0.448 0.000 0.963 26 F CB 3.044 41.759 39.000 -0.475 0.000 1.217 26 F HN -0.560 7.580 8.300 -0.266 0.000 0.441 27 S N 6.043 121.470 115.700 -0.455 0.000 2.519 27 S HA 0.275 4.645 4.470 -0.166 0.000 0.309 27 S C -1.251 173.195 174.600 -0.258 0.000 1.100 27 S CA -1.142 56.906 58.200 -0.254 0.000 1.059 27 S CB 1.880 64.975 63.200 -0.174 0.000 1.008 27 S HN 0.215 8.157 8.310 -0.614 0.000 0.478 28 S N 4.696 120.371 115.700 -0.041 0.000 2.747 28 S HA 0.253 4.673 4.470 -0.083 0.000 0.300 28 S C -0.968 173.627 174.600 -0.008 0.000 1.121 28 S CA -1.298 56.906 58.200 0.007 0.000 0.995 28 S CB 1.128 64.434 63.200 0.178 0.000 1.113 28 S HN 0.176 8.503 8.310 0.028 0.000 0.547 29 V N 2.355 122.266 119.914 -0.005 0.000 3.085 29 V HA 0.246 4.359 4.120 -0.012 0.000 0.245 29 V C 0.505 176.601 176.094 0.004 0.000 1.114 29 V CA 0.916 63.211 62.300 -0.008 0.000 1.108 29 V CB 0.864 32.675 31.823 -0.019 0.000 0.798 29 V HN 0.193 8.383 8.190 0.001 0.000 0.471 30 T N 0.599 115.159 114.554 0.010 0.000 2.847 30 T HA 0.172 4.523 4.350 0.001 0.000 0.279 30 T C 0.798 175.509 174.700 0.018 0.000 0.984 30 T CA -1.454 60.649 62.100 0.006 0.000 0.988 30 T CB 1.139 70.002 68.868 -0.008 0.000 1.040 30 T HN -0.649 7.599 8.240 0.014 0.000 0.528 31 E N 3.769 123.976 120.200 0.011 0.000 2.158 31 E HA -0.201 4.168 4.350 0.032 0.000 0.191 31 E C 1.217 177.828 176.600 0.019 0.000 0.982 31 E CA 1.814 58.226 56.400 0.020 0.000 0.823 31 E CB -0.035 29.673 29.700 0.013 0.000 0.766 31 E HN 0.423 8.784 8.360 0.002 0.000 0.468 32 E N -0.602 119.594 120.200 -0.006 0.000 2.086 32 E HA -0.397 3.939 4.350 -0.024 0.000 0.200 32 E C 0.749 177.340 176.600 -0.014 0.000 1.012 32 E CA 2.587 58.969 56.400 -0.030 0.000 0.812 32 E CB 0.229 29.883 29.700 -0.077 0.000 0.743 32 E HN -0.701 7.651 8.360 -0.012 0.000 0.453 33 E N -3.370 116.837 120.200 0.010 0.000 2.349 33 E HA -0.049 4.545 4.350 0.058 -0.209 0.265 33 E C -0.914 175.774 176.600 0.146 0.000 1.064 33 E CA -0.851 55.598 56.400 0.083 0.000 0.886 33 E CB 1.219 31.014 29.700 0.158 0.000 1.036 33 E HN -0.107 8.257 8.360 0.007 0.000 0.413 34 L N 0.334 121.685 121.223 0.214 0.000 2.439 34 L HA 0.057 4.521 4.340 0.207 0.000 0.261 34 L C -0.568 176.469 176.870 0.279 0.000 1.153 34 L CA -0.276 54.729 54.840 0.274 0.000 0.808 34 L CB 1.159 43.442 42.059 0.374 0.000 1.126 34 L HN -0.569 7.798 8.230 0.229 0.000 0.460 35 N N -0.815 118.043 118.700 0.263 0.000 2.399 35 N HA 0.312 5.165 4.740 -0.025 -0.127 0.280 35 N C -0.997 174.655 175.510 0.236 0.000 1.008 35 N CA -0.624 52.499 53.050 0.121 0.000 0.894 35 N CB 2.393 40.930 38.487 0.083 0.000 1.273 35 N HN -0.188 8.356 8.380 0.274 0.000 0.486 36 F N -0.334 119.710 119.950 0.156 0.000 2.923 36 F HA 0.402 4.987 4.527 0.097 0.000 0.323 36 F C -2.417 173.462 175.800 0.132 0.000 1.189 36 F CA -1.571 56.505 58.000 0.126 0.000 0.930 36 F CB 1.365 40.437 39.000 0.121 0.000 1.414 36 F HN -0.001 7.964 8.300 -0.558 0.000 0.496 37 E N -2.334 118.090 120.200 0.372 0.000 2.428 37 E HA 0.195 4.639 4.350 0.156 0.000 0.259 37 E C -1.778 175.004 176.600 0.303 0.000 0.930 37 E CA -2.035 54.507 56.400 0.237 0.000 0.823 37 E CB 3.325 33.111 29.700 0.143 0.000 1.403 37 E HN 0.125 8.751 8.360 0.443 0.000 0.415 38 K N -0.192 120.325 120.400 0.194 0.000 2.383 38 K HA -0.365 4.072 4.320 0.195 0.000 0.286 38 K C 0.880 177.542 176.600 0.103 0.000 1.051 38 K CA 1.363 57.741 56.287 0.152 0.000 0.974 38 K CB -0.137 32.422 32.500 0.098 0.000 0.968 38 K HN 0.107 8.446 8.250 0.147 0.000 0.475 39 G N 6.296 115.144 108.800 0.079 0.000 2.325 39 G HA2 -0.442 3.575 3.960 0.011 0.000 0.248 39 G HA3 -0.442 3.537 3.960 0.031 0.000 0.248 39 G C -1.435 173.495 174.900 0.049 0.000 1.108 39 G CA -0.087 45.037 45.100 0.039 0.000 0.881 39 G HN 0.419 8.762 8.290 0.087 0.000 0.494 40 E N -0.066 120.169 120.200 0.058 0.000 2.183 40 E HA 0.360 4.737 4.350 0.045 0.000 0.271 40 E C -1.067 175.515 176.600 -0.030 0.000 0.919 40 E CA -2.727 53.696 56.400 0.039 0.000 0.781 40 E CB 2.507 32.269 29.700 0.104 0.000 1.140 40 E HN 0.083 8.484 8.360 0.068 0.000 0.402 41 T N 7.834 122.375 114.554 -0.022 0.000 2.799 41 T HA 0.347 4.803 4.350 -0.048 -0.135 0.286 41 T C -0.483 174.188 174.700 -0.047 0.000 0.973 41 T CA 0.152 62.230 62.100 -0.037 0.000 1.035 41 T CB 0.606 69.462 68.868 -0.020 0.000 0.932 41 T HN 0.387 8.627 8.240 -0.000 0.000 0.469 42 M N 4.651 124.213 119.600 -0.064 0.000 2.791 42 M HA 0.381 4.836 4.480 -0.041 0.000 0.286 42 M C -1.745 174.531 176.300 -0.041 0.000 1.238 42 M CA -0.650 54.616 55.300 -0.058 0.000 0.762 42 M CB 5.058 37.598 32.600 -0.100 0.000 1.758 42 M HN 0.492 8.743 8.290 -0.064 0.000 0.447 43 E N -1.430 118.748 120.200 -0.036 0.000 2.278 43 E HA 0.391 4.841 4.350 -0.042 -0.125 0.272 43 E C -0.908 175.664 176.600 -0.047 0.000 0.890 43 E CA -0.829 55.545 56.400 -0.043 0.000 0.770 43 E CB 2.596 32.267 29.700 -0.049 0.000 1.212 43 E HN 0.328 8.669 8.360 -0.031 0.000 0.415 44 V N 4.890 124.763 119.914 -0.069 0.000 2.425 44 V HA -0.236 3.994 4.120 -0.046 -0.138 0.276 44 V C 0.490 176.517 176.094 -0.111 0.000 1.017 44 V CA 2.040 64.285 62.300 -0.093 0.000 1.062 44 V CB -0.638 31.086 31.823 -0.165 0.000 0.997 44 V HN 0.353 8.501 8.190 -0.069 0.000 0.476 45 I N 2.071 122.602 120.570 -0.065 0.000 2.731 45 I HA 0.552 4.918 4.170 -0.084 -0.246 0.260 45 I C 0.255 176.336 176.117 -0.061 0.000 1.138 45 I CA 0.140 61.403 61.300 -0.062 0.000 1.461 45 I CB 1.485 39.467 38.000 -0.030 0.000 1.128 45 I HN 0.049 8.239 8.210 -0.032 0.000 0.438 46 E N -1.549 118.627 120.200 -0.040 0.000 2.390 46 E HA 0.164 4.483 4.350 -0.051 0.000 0.280 46 E C -2.488 174.112 176.600 0.001 0.000 0.992 46 E CA -0.826 55.558 56.400 -0.026 0.000 0.790 46 E CB 4.264 33.964 29.700 -0.001 0.000 1.248 46 E HN -0.656 7.691 8.360 -0.022 0.000 0.447 47 K N 2.531 122.934 120.400 0.005 0.000 2.450 47 K HA 0.372 4.782 4.320 0.151 0.000 0.257 47 K C -2.070 174.600 176.600 0.117 0.000 0.953 47 K CA -3.163 53.166 56.287 0.071 0.000 0.844 47 K CB 0.909 33.390 32.500 -0.032 0.000 1.103 47 K HN 0.103 8.348 8.250 -0.009 0.000 0.429 48 P HA 0.116 4.591 4.420 0.091 0.000 0.271 48 P C -0.320 177.064 177.300 0.139 0.000 1.216 48 P CA -0.401 62.779 63.100 0.134 0.000 0.771 48 P CB 1.138 32.922 31.700 0.141 0.000 0.864 49 E N 2.725 122.982 120.200 0.095 0.000 2.021 49 E HA -0.252 4.159 4.350 0.102 0.000 0.189 49 E C 0.764 177.415 176.600 0.085 0.000 0.980 49 E CA 2.087 58.539 56.400 0.087 0.000 0.803 49 E CB -0.253 29.482 29.700 0.059 0.000 0.766 49 E HN 0.380 8.784 8.360 0.074 0.000 0.449 50 N N -1.282 117.458 118.700 0.066 0.000 2.037 50 N HA -0.233 4.538 4.740 0.051 0.000 0.196 50 N C -0.330 175.227 175.510 0.079 0.000 1.034 50 N CA 1.738 54.822 53.050 0.057 0.000 0.861 50 N CB -0.151 38.357 38.487 0.035 0.000 1.039 50 N HN -0.164 8.249 8.380 0.057 0.000 0.427 51 D N -2.076 118.386 120.400 0.102 0.000 2.505 51 D HA 0.338 5.071 4.640 0.156 0.000 0.242 51 D C -0.993 175.437 176.300 0.217 0.000 1.136 51 D CA -1.921 52.178 54.000 0.163 0.000 0.954 51 D CB 0.003 40.887 40.800 0.141 0.000 1.002 51 D HN 0.068 8.494 8.370 0.093 0.000 0.512 52 P HA -0.004 4.681 4.420 0.250 -0.116 0.223 52 P C 0.185 177.527 177.300 0.070 0.000 1.151 52 P CA 1.255 64.461 63.100 0.176 0.000 0.787 52 P CB 0.782 32.562 31.700 0.133 0.000 0.788 53 E N -2.869 117.343 120.200 0.021 0.000 2.418 53 E HA -0.171 3.991 4.350 -0.314 0.000 0.197 53 E C -1.141 175.157 176.600 -0.504 0.000 1.026 53 E CA 1.625 57.885 56.400 -0.233 0.000 0.862 53 E CB -0.116 29.482 29.700 -0.169 0.000 0.799 53 E HN 0.343 8.740 8.360 0.120 0.035 0.518 54 W N -2.099 119.074 121.300 -0.212 0.000 2.689 54 W HA 0.125 4.732 4.660 -0.292 -0.122 0.340 54 W C -1.497 175.029 176.519 0.011 0.000 1.060 54 W CA -0.875 56.362 57.345 -0.180 0.000 1.218 54 W CB 2.456 31.871 29.460 -0.076 0.000 1.410 54 W HN -0.692 7.451 8.180 0.237 0.179 0.528 55 W N -0.788 120.622 121.300 0.184 0.000 2.864 55 W HA 0.312 5.035 4.660 0.105 0.000 0.343 55 W C -1.402 175.178 176.519 0.102 0.000 1.109 55 W CA -2.680 54.728 57.345 0.106 0.000 1.192 55 W CB 3.878 33.364 29.460 0.044 0.000 1.426 55 W HN 1.035 9.253 8.180 0.251 0.113 0.529 56 K N 2.693 123.267 120.400 0.290 0.000 2.264 56 K HA 0.848 5.525 4.320 0.172 -0.253 0.277 56 K C -0.912 175.753 176.600 0.108 0.000 1.067 56 K CA -0.722 55.663 56.287 0.164 0.000 0.900 56 K CB 1.073 33.635 32.500 0.104 0.000 1.124 56 K HN 0.294 8.703 8.250 0.265 0.000 0.469 57 C N 4.491 123.852 119.300 0.101 0.000 3.044 57 C HA 0.629 5.248 4.460 0.027 -0.142 0.315 57 C C -2.107 172.911 174.990 0.046 0.000 1.320 57 C CA -2.061 56.988 59.018 0.052 0.000 1.582 57 C CB 4.980 32.742 27.740 0.037 0.000 2.039 57 C HN 0.029 8.333 8.230 0.123 0.000 0.466 58 K N 0.449 120.862 120.400 0.022 0.000 2.413 58 K HA 0.819 5.410 4.320 0.048 -0.242 0.257 58 K C -0.761 175.856 176.600 0.027 0.000 0.946 58 K CA -1.711 54.594 56.287 0.030 0.000 0.823 58 K CB 2.739 35.249 32.500 0.016 0.000 1.109 58 K HN -0.215 8.038 8.250 0.005 0.000 0.427 59 N N 5.442 124.175 118.700 0.056 0.000 2.322 59 N HA 0.086 4.849 4.740 0.039 0.000 0.270 59 N C 1.577 177.116 175.510 0.049 0.000 1.286 59 N CA -0.824 52.265 53.050 0.064 0.000 0.948 59 N CB 0.435 39.000 38.487 0.130 0.000 1.164 59 N HN -0.132 8.293 8.380 0.075 0.000 0.551 60 A N -0.770 122.083 122.820 0.054 0.000 1.972 60 A HA -0.257 4.080 4.320 0.028 0.000 0.219 60 A C 1.143 178.751 177.584 0.040 0.000 1.169 60 A CA 2.340 54.402 52.037 0.041 0.000 0.635 60 A CB -0.339 18.688 19.000 0.044 0.000 0.810 60 A HN 0.494 8.687 8.150 0.070 0.000 0.446 61 R N -3.155 117.376 120.500 0.052 0.000 2.328 61 R HA -0.187 4.175 4.340 0.038 0.000 0.207 61 R C 0.735 177.057 176.300 0.037 0.000 1.056 61 R CA -0.010 56.117 56.100 0.045 0.000 1.016 61 R CB -0.290 30.042 30.300 0.054 0.000 0.872 61 R HN -0.542 7.904 8.270 0.067 -0.136 0.471 62 G N -1.633 107.188 108.800 0.036 0.000 2.143 62 G HA2 -0.420 3.554 3.960 0.023 0.000 0.248 62 G HA3 -0.420 3.553 3.960 0.021 0.000 0.248 62 G C -0.895 174.024 174.900 0.031 0.000 0.991 62 G CA 0.016 45.133 45.100 0.027 0.000 0.689 62 G HN -0.078 8.016 8.290 0.039 0.220 0.522 63 Q N -0.012 119.814 119.800 0.045 0.000 2.230 63 Q HA 0.252 4.615 4.340 0.038 0.000 0.253 63 Q C -1.160 174.875 176.000 0.058 0.000 0.919 63 Q CA -1.267 54.566 55.803 0.049 0.000 0.908 63 Q CB 2.185 30.958 28.738 0.058 0.000 1.245 63 Q HN -0.699 7.713 8.270 0.053 -0.110 0.437 64 V N -0.618 119.326 119.914 0.051 0.000 2.630 64 V HA 1.040 5.447 4.120 0.065 -0.248 0.305 64 V C -0.907 175.227 176.094 0.066 0.000 1.046 64 V CA -2.795 59.539 62.300 0.056 0.000 0.934 64 V CB 2.749 34.596 31.823 0.039 0.000 1.003 64 V HN 0.197 8.411 8.190 0.041 0.000 0.451 65 G N 2.773 111.626 108.800 0.087 0.000 2.554 65 G HA2 0.407 4.441 3.960 0.056 0.000 0.306 65 G HA3 0.407 4.442 3.960 0.101 -0.014 0.306 65 G C -2.653 172.319 174.900 0.121 0.000 1.320 65 G CA -0.087 45.066 45.100 0.089 0.000 0.800 65 G HN -0.458 7.889 8.290 0.096 0.000 0.481 66 L N 0.038 121.325 121.223 0.108 0.000 2.261 66 L HA 0.408 5.040 4.340 0.241 -0.148 0.289 66 L C -0.460 176.665 176.870 0.425 0.000 1.059 66 L CA -0.445 54.516 54.840 0.202 0.000 0.816 66 L CB 0.389 42.408 42.059 -0.066 0.000 1.191 66 L HN 0.398 8.543 8.230 0.051 0.116 0.431 67 V N 5.618 125.754 119.914 0.371 0.000 2.513 67 V HA 0.573 4.749 4.120 0.094 0.000 0.299 67 V C -2.571 173.434 176.094 -0.148 0.000 1.035 67 V CA -4.241 58.152 62.300 0.156 0.000 0.889 67 V CB 4.173 36.069 31.823 0.121 0.000 0.988 67 V HN 1.156 9.438 8.190 0.327 0.104 0.440 68 P HA 0.268 4.035 4.420 -1.331 -0.146 0.271 68 P C 0.678 177.650 177.300 -0.546 0.000 1.233 68 P CA -0.497 62.002 63.100 -1.002 0.000 0.764 68 P CB -0.111 30.816 31.700 -1.288 0.000 0.825 69 K N 5.719 125.660 120.400 -0.764 0.000 2.097 69 K HA -0.352 3.628 4.320 -0.568 0.000 0.205 69 K C 1.602 177.977 176.600 -0.375 0.000 1.050 69 K CA 3.174 58.949 56.287 -0.854 0.000 0.938 69 K CB -0.636 30.631 32.500 -2.055 0.000 0.718 69 K HN -0.339 7.333 8.250 -0.963 0.000 0.442 70 N N -1.223 117.309 118.700 -0.281 0.000 2.519 70 N HA -0.251 4.424 4.740 -0.108 0.000 0.186 70 N C -0.331 175.240 175.510 0.101 0.000 1.062 70 N CA 2.414 55.419 53.050 -0.076 0.000 0.910 70 N CB -0.472 37.971 38.487 -0.073 0.000 0.958 70 N HN 0.258 8.372 8.380 -0.418 0.015 0.445 71 Y N -5.041 115.218 120.300 -0.069 0.000 2.524 71 Y HA 0.037 4.819 4.550 0.387 0.000 0.270 71 Y C -0.635 175.357 175.900 0.153 0.000 1.094 71 Y CA 0.483 58.690 58.100 0.178 0.000 1.276 71 Y CB 1.249 39.816 38.460 0.179 0.000 1.130 71 Y HN -0.486 7.697 8.280 0.187 0.208 0.536 72 V N -6.188 113.827 119.914 0.169 0.000 3.345 72 V HA 0.993 5.323 4.120 0.075 -0.166 0.308 72 V C -1.059 175.097 176.094 0.103 0.000 1.168 72 V CA -3.141 59.217 62.300 0.097 0.000 1.024 72 V CB 3.438 35.304 31.823 0.072 0.000 1.211 72 V HN -0.663 7.464 8.190 0.101 0.123 0.461 73 V N -7.545 112.432 119.914 0.105 0.000 3.000 73 V HA 0.397 4.610 4.120 0.155 0.000 0.300 73 V C -1.515 174.638 176.094 0.098 0.000 1.251 73 V CA -1.852 60.513 62.300 0.109 0.000 0.972 73 V CB 3.002 34.854 31.823 0.048 0.000 1.065 73 V HN -0.327 7.911 8.190 0.080 0.000 0.431 74 V N 5.024 124.997 119.914 0.098 0.000 2.470 74 V HA -0.199 4.060 4.120 0.040 -0.114 0.276 74 V C -0.163 175.940 176.094 0.016 0.000 1.040 74 V CA 1.382 63.704 62.300 0.037 0.000 1.008 74 V CB 0.238 32.044 31.823 -0.029 0.000 0.990 74 V HN 0.335 8.600 8.190 0.125 0.000 0.477 75 L N 8.593 129.824 121.223 0.014 0.000 2.187 75 L HA 0.135 4.479 4.340 0.008 0.000 0.197 75 L C 0.241 177.118 176.870 0.012 0.000 1.090 75 L CA 1.451 56.296 54.840 0.009 0.000 0.781 75 L CB 0.668 42.730 42.059 0.004 0.000 0.956 75 L HN 0.895 9.136 8.230 0.018 0.000 0.463 76 S N -2.589 113.123 115.700 0.020 0.000 2.632 76 S HA 0.268 4.764 4.470 0.043 0.000 0.289 76 S C -2.227 172.416 174.600 0.072 0.000 1.115 76 S CA -1.058 57.164 58.200 0.038 0.000 0.889 76 S CB 2.436 65.650 63.200 0.023 0.000 1.116 76 S HN -0.704 7.618 8.310 0.020 0.000 0.486 77 D N 2.891 123.359 120.400 0.114 0.000 2.427 77 D HA 0.308 5.182 4.640 0.391 0.000 0.226 77 D C -0.804 175.504 176.300 0.013 0.000 1.076 77 D CA -0.620 53.508 54.000 0.213 0.000 0.849 77 D CB 0.819 41.773 40.800 0.257 0.000 1.052 77 D HN 0.185 8.631 8.370 0.127 0.000 0.515 78 G N 1.796 110.574 108.800 -0.037 0.000 2.719 78 G HA2 -0.243 3.613 3.960 -0.173 0.000 0.686 78 G HA3 -0.243 3.565 3.960 -0.252 0.000 0.686 78 G C -2.932 171.891 174.900 -0.128 0.000 1.201 78 G CA -1.016 43.988 45.100 -0.160 0.000 0.768 78 G HN -0.417 7.885 8.290 0.021 0.000 0.629 79 P HA -0.146 4.230 4.420 -0.073 0.000 0.264 79 P C -0.933 176.316 177.300 -0.085 0.000 1.537 79 P CA 0.010 63.057 63.100 -0.088 0.000 1.189 79 P CB -1.134 30.518 31.700 -0.080 0.000 1.687 80 A N 2.421 125.196 122.820 -0.077 0.000 2.687 80 A HA -0.329 3.960 4.320 -0.051 0.000 0.299 80 A C -1.143 176.398 177.584 -0.072 0.000 1.497 80 A CA 0.901 52.900 52.037 -0.062 0.000 0.751 80 A CB -1.554 17.415 19.000 -0.051 0.000 1.048 80 A HN 0.143 8.251 8.150 -0.070 0.000 0.464 81 L N -1.619 119.526 121.223 -0.129 0.000 2.286 81 L HA -0.002 4.281 4.340 -0.094 0.000 0.203 81 L C 0.724 177.545 176.870 -0.081 0.000 1.068 81 L CA 1.244 55.987 54.840 -0.161 0.000 0.811 81 L CB 1.092 42.968 42.059 -0.305 0.000 0.989 81 L HN -0.161 7.971 8.230 -0.163 0.000 0.467 82 H N -0.435 118.634 119.070 -0.002 0.000 2.487 82 H HA 0.248 4.806 4.556 0.003 0.000 0.333 82 H C -1.811 173.518 175.328 0.003 0.000 1.114 82 H CA -3.176 52.874 56.048 0.002 0.000 1.310 82 H CB 0.338 30.103 29.762 0.005 0.000 1.462 82 H HN -0.120 8.049 8.280 -0.185 0.000 0.516 83 P HA -0.024 4.437 4.420 0.069 0.000 0.267 83 P C -1.571 175.775 177.300 0.076 0.000 1.328 83 P CA 0.269 63.419 63.100 0.082 0.000 0.990 83 P CB -0.923 30.812 31.700 0.059 0.000 1.168 84 A N 5.093 127.957 122.820 0.073 0.000 2.500 84 A HA 0.042 4.410 4.320 0.081 0.000 0.291 84 A C -1.969 175.658 177.584 0.071 0.000 1.048 84 A CA -0.073 52.008 52.037 0.074 0.000 0.791 84 A CB 1.669 20.708 19.000 0.065 0.000 1.309 84 A HN 0.028 8.216 8.150 0.062 0.000 0.397 85 H N 3.158 122.237 119.070 0.015 0.000 2.482 85 H HA 0.294 4.856 4.556 0.011 0.000 0.344 85 H C 1.554 176.887 175.328 0.009 0.000 1.151 85 H CA -0.112 55.942 56.048 0.011 0.000 1.300 85 H CB 2.027 31.794 29.762 0.007 0.000 1.494 85 H HN 0.038 8.430 8.280 0.186 0.000 0.542 86 S N 1.749 117.420 115.700 -0.048 0.000 2.407 86 S HA -0.277 4.184 4.470 -0.015 0.000 0.244 86 S C 0.439 175.108 174.600 0.115 0.000 1.077 86 S CA 1.905 60.128 58.200 0.039 0.000 1.159 86 S CB 0.561 63.780 63.200 0.032 0.000 1.045 86 S HN 0.356 8.339 8.310 -0.544 0.000 0.438 87 G N -1.803 107.119 108.800 0.203 0.000 2.361 87 G HA2 -0.048 3.967 3.960 0.091 0.000 0.305 87 G HA3 -0.048 3.954 3.960 0.071 0.000 0.305 87 G C -2.935 172.007 174.900 0.070 0.000 1.367 87 G CA -0.303 44.860 45.100 0.105 0.000 0.951 87 G HN -0.823 7.705 8.290 0.397 0.000 0.615 88 P HA 0.021 4.433 4.420 -0.013 0.000 0.239 88 P C -0.660 176.647 177.300 0.011 0.000 1.184 88 P CA 0.001 63.104 63.100 0.005 0.000 0.760 88 P CB 0.398 32.097 31.700 -0.001 0.000 0.884 89 S N -0.208 115.506 115.700 0.024 0.000 2.715 89 S HA -0.211 4.268 4.470 0.015 0.000 0.318 89 S C -0.040 174.569 174.600 0.016 0.000 1.242 89 S CA 0.558 58.770 58.200 0.021 0.000 1.044 89 S CB 0.517 63.733 63.200 0.028 0.000 0.760 89 S HN -0.503 7.715 8.310 0.035 0.113 0.501 90 S N 3.024 118.730 115.700 0.010 0.000 2.549 90 S HA -0.058 4.415 4.470 0.004 0.000 0.283 90 S C 0.697 175.303 174.600 0.010 0.000 1.320 90 S CA 0.935 59.139 58.200 0.007 0.000 1.058 90 S CB 0.689 63.891 63.200 0.004 0.000 0.882 90 S HN 0.031 8.346 8.310 0.009 0.000 0.498 91 G N 0.000 108.805 108.800 0.009 0.000 5.446 91 G HA2 0.000 nan 3.960 nan 0.000 0.244 91 G HA3 0.000 3.968 3.960 0.013 0.000 0.244 91 G CA 0.000 45.107 45.100 0.011 0.000 0.502 91 G HN 0.000 8.294 8.290 0.006 0.000 0.925