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 1j03_1_A DATA FIRST_RESID -1 DATA SEQUENCE GPMEFTAEQL SQYNGTDESK PIYVAIKGRV FDVTTGKSFY GSGGDYSMFA DATA SEQUENCE GKDASRALGK MSKNEEDVSP SLEGLTEKEI NTLNDWETKF EAKYPVVGRV DATA SEQUENCE VS 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 3.937 3.960 -0.038 0.000 0.244 -1 G C 0.000 174.874 174.900 -0.043 0.000 0.946 -1 G CA 0.000 45.078 45.100 -0.036 0.000 0.502 0 P HA 0.190 4.583 4.420 -0.045 0.000 0.312 0 P C -0.848 176.402 177.300 -0.084 0.000 1.307 0 P CA -0.688 62.380 63.100 -0.053 0.000 0.738 0 P CB 1.115 32.787 31.700 -0.047 0.000 1.422 1 M N -2.298 117.242 119.600 -0.099 0.000 2.254 1 M HA -0.131 4.222 4.480 -0.212 0.000 0.265 1 M C -0.838 175.248 176.300 -0.357 0.000 1.066 1 M CA 1.121 56.274 55.300 -0.246 0.000 1.123 1 M CB 1.064 33.487 32.600 -0.293 0.000 1.388 1 M HN 0.118 8.382 8.290 -0.044 0.000 0.425 2 E N -3.259 116.828 120.200 -0.188 0.000 5.940 2 E HA -0.373 4.249 4.350 -0.006 -0.275 0.304 2 E C -1.632 174.828 176.600 -0.234 0.000 1.429 2 E CA 0.182 56.510 56.400 -0.119 0.000 1.225 2 E CB -1.241 28.397 29.700 -0.103 0.000 0.904 2 E HN -0.471 7.849 8.360 -0.067 0.000 0.317 3 F N 2.009 121.922 119.950 -0.063 0.000 2.436 3 F HA 0.302 4.844 4.527 0.025 0.000 0.340 3 F C 0.543 176.356 175.800 0.022 0.000 1.113 3 F CA -0.824 57.174 58.000 -0.002 0.000 1.022 3 F CB 1.933 40.925 39.000 -0.012 0.000 1.128 3 F HN -0.145 8.343 8.300 0.314 0.000 0.466 4 T N 1.877 116.538 114.554 0.179 0.000 2.898 4 T HA -0.007 4.397 4.350 0.091 0.000 0.301 4 T C 0.858 175.652 174.700 0.157 0.000 1.049 4 T CA -1.890 60.285 62.100 0.124 0.000 1.095 4 T CB 1.826 70.741 68.868 0.078 0.000 0.976 4 T HN 0.280 8.609 8.240 0.147 0.000 0.539 5 A N 2.965 125.851 122.820 0.109 0.000 1.986 5 A HA -0.336 4.056 4.320 0.119 0.000 0.220 5 A C 2.282 179.932 177.584 0.109 0.000 1.171 5 A CA 3.448 55.547 52.037 0.104 0.000 0.640 5 A CB -0.380 18.663 19.000 0.071 0.000 0.811 5 A HN 0.641 8.705 8.150 0.081 0.134 0.451 6 E N -3.961 116.296 120.200 0.095 0.000 2.047 6 E HA -0.321 4.064 4.350 0.060 0.000 0.191 6 E C 1.650 178.307 176.600 0.095 0.000 0.987 6 E CA 2.371 58.816 56.400 0.075 0.000 0.799 6 E CB -0.317 29.416 29.700 0.054 0.000 0.752 6 E HN 0.301 8.695 8.360 0.087 0.018 0.449 7 Q N -2.639 117.259 119.800 0.163 0.000 2.083 7 Q HA -0.105 4.309 4.340 0.123 0.000 0.198 7 Q C 2.612 178.856 176.000 0.405 0.000 0.969 7 Q CA 2.205 58.160 55.803 0.254 0.000 0.838 7 Q CB 0.555 29.512 28.738 0.364 0.000 0.900 7 Q HN -0.508 7.784 8.270 0.167 0.078 0.436 8 L N 0.435 121.911 121.223 0.422 0.000 2.191 8 L HA -0.248 4.510 4.340 0.697 0.000 0.212 8 L C 1.277 178.351 176.870 0.340 0.000 1.103 8 L CA 2.790 57.903 54.840 0.456 0.000 0.769 8 L CB 0.053 42.269 42.059 0.263 0.000 0.908 8 L HN 0.905 9.203 8.230 0.331 0.130 0.438 9 S N -3.786 112.019 115.700 0.175 0.000 2.607 9 S HA -0.103 4.493 4.470 0.118 -0.054 0.224 9 S C 0.979 175.566 174.600 -0.021 0.000 0.969 9 S CA 0.913 59.166 58.200 0.088 0.000 0.927 9 S CB -0.314 62.924 63.200 0.064 0.000 0.772 9 S HN -0.419 7.863 8.310 0.159 0.124 0.533 10 Q N -0.073 119.628 119.800 -0.165 0.000 2.220 10 Q HA 0.035 4.210 4.340 -0.275 0.000 0.205 10 Q C -0.438 175.086 176.000 -0.793 0.000 0.865 10 Q CA -0.129 55.379 55.803 -0.492 0.000 0.960 10 Q CB 0.705 29.070 28.738 -0.622 0.000 1.097 10 Q HN -0.138 7.867 8.270 -0.067 0.224 0.493 11 Y N -3.501 116.761 120.300 -0.064 0.000 2.658 11 Y HA 0.333 4.829 4.550 -0.171 -0.049 0.273 11 Y C -0.785 175.064 175.900 -0.086 0.000 0.992 11 Y CA -1.642 56.360 58.100 -0.164 0.000 1.105 11 Y CB -0.614 37.623 38.460 -0.372 0.000 1.188 11 Y HN -0.792 7.428 8.280 0.023 0.074 0.616 12 N N 0.352 119.090 118.700 0.064 0.000 2.449 12 N HA -0.044 4.785 4.740 0.163 0.009 0.191 12 N C -0.248 175.322 175.510 0.100 0.000 1.161 12 N CA 0.247 53.362 53.050 0.110 0.000 0.863 12 N CB 0.783 39.323 38.487 0.089 0.000 0.980 12 N HN -0.096 8.285 8.380 0.002 0.000 0.458 13 G N -1.273 107.560 108.800 0.055 0.000 3.313 13 G HA2 -0.310 3.666 3.960 0.028 0.000 0.563 13 G HA3 -0.310 3.659 3.960 0.080 0.038 0.563 13 G C -1.608 173.304 174.900 0.019 0.000 1.037 13 G CA 0.327 45.454 45.100 0.046 0.000 0.848 13 G HN -0.327 7.893 8.290 0.029 0.087 0.416 14 T N 1.529 116.081 114.554 -0.003 0.000 3.470 14 T HA -0.069 4.276 4.350 -0.007 0.000 0.279 14 T C -0.515 174.172 174.700 -0.022 0.000 0.871 14 T CA 0.878 62.970 62.100 -0.013 0.000 0.841 14 T CB 0.593 69.452 68.868 -0.016 0.000 1.175 14 T HN 0.317 8.551 8.240 -0.010 0.000 0.765 15 D N 2.396 122.776 120.400 -0.035 0.000 2.314 15 D HA 0.036 4.654 4.640 -0.037 0.000 0.252 15 D C -0.304 175.983 176.300 -0.021 0.000 1.295 15 D CA 0.505 54.482 54.000 -0.037 0.000 0.995 15 D CB 0.484 41.249 40.800 -0.059 0.000 1.125 15 D HN -0.081 8.263 8.370 -0.044 0.000 0.537 16 E N -1.672 118.518 120.200 -0.016 0.000 2.175 16 E HA 0.030 4.377 4.350 -0.006 0.000 0.195 16 E C 0.941 177.540 176.600 -0.001 0.000 0.934 16 E CA 1.591 57.987 56.400 -0.007 0.000 0.870 16 E CB 0.518 30.215 29.700 -0.005 0.000 0.838 16 E HN 0.246 8.595 8.360 -0.020 0.000 0.474 17 S N -1.773 113.928 115.700 0.001 0.000 2.510 17 S HA 0.067 4.543 4.470 0.011 0.000 0.230 17 S C -0.434 174.175 174.600 0.015 0.000 1.066 17 S CA 0.338 58.545 58.200 0.012 0.000 0.941 17 S CB 0.463 63.676 63.200 0.022 0.000 0.829 17 S HN -0.288 8.020 8.310 -0.003 0.000 0.530 18 K N 3.571 123.981 120.400 0.017 0.000 2.476 18 K HA -0.076 4.327 4.320 0.139 0.000 0.273 18 K C -1.501 175.113 176.600 0.024 0.000 1.056 18 K CA -0.943 55.375 56.287 0.053 0.000 1.150 18 K CB -0.085 32.376 32.500 -0.066 0.000 0.838 18 K HN 0.005 8.256 8.250 0.002 0.000 0.486 19 P HA 0.028 4.363 4.420 -0.142 0.000 0.312 19 P C -1.920 175.184 177.300 -0.328 0.000 1.307 19 P CA -1.163 61.779 63.100 -0.263 0.000 0.738 19 P CB 1.092 32.522 31.700 -0.452 0.000 1.422 20 I N -3.497 116.817 120.570 -0.426 0.000 2.410 20 I HA 0.412 4.729 4.170 -0.176 -0.253 0.286 20 I C -0.738 175.192 176.117 -0.312 0.000 1.009 20 I CA -0.845 60.281 61.300 -0.290 0.000 1.111 20 I CB 2.204 40.131 38.000 -0.123 0.000 1.262 20 I HN -0.093 7.893 8.210 -0.373 0.000 0.443 21 Y N 6.345 126.489 120.300 -0.259 0.000 2.376 21 Y HA 0.846 5.361 4.550 -0.429 -0.223 0.340 21 Y C -0.615 175.127 175.900 -0.263 0.000 0.965 21 Y CA -3.603 54.270 58.100 -0.378 0.000 1.078 21 Y CB 2.487 40.598 38.460 -0.581 0.000 1.193 21 Y HN -0.269 7.959 8.280 -0.086 0.000 0.452 22 V N 1.639 121.484 119.914 -0.114 0.000 2.667 22 V HA 0.181 4.319 4.120 0.030 0.000 0.308 22 V C -1.684 174.456 176.094 0.076 0.000 1.048 22 V CA -1.819 60.463 62.300 -0.030 0.000 0.928 22 V CB 3.321 35.067 31.823 -0.128 0.000 1.004 22 V HN 1.057 9.041 8.190 -0.136 0.124 0.444 23 A N 4.310 127.183 122.820 0.088 0.000 2.304 23 A HA 0.933 5.404 4.320 0.011 -0.145 0.323 23 A C -1.029 176.601 177.584 0.076 0.000 1.195 23 A CA -1.947 50.124 52.037 0.056 0.000 0.826 23 A CB 2.183 21.207 19.000 0.040 0.000 1.184 23 A HN 0.083 8.293 8.150 0.099 0.000 0.496 24 I N 2.645 123.282 120.570 0.112 0.000 2.529 24 I HA 0.090 4.400 4.170 0.009 -0.134 0.284 24 I C -0.542 175.632 176.117 0.095 0.000 1.088 24 I CA -0.045 61.331 61.300 0.126 0.000 1.062 24 I CB 2.279 40.464 38.000 0.309 0.000 1.218 24 I HN 0.651 8.843 8.210 0.052 0.049 0.442 25 K N 4.772 125.194 120.400 0.036 0.000 3.274 25 K HA -0.319 4.011 4.320 0.016 0.000 0.300 25 K C 0.021 176.627 176.600 0.010 0.000 1.230 25 K CA 1.532 57.836 56.287 0.029 0.000 0.884 25 K CB -1.617 30.915 32.500 0.053 0.000 1.242 25 K HN 0.911 9.238 8.250 0.006 -0.073 0.467 26 G N -4.933 103.866 108.800 -0.001 0.000 2.134 26 G HA2 -0.354 3.602 3.960 -0.007 0.000 0.209 26 G HA3 -0.354 3.599 3.960 -0.012 0.000 0.209 26 G C -1.152 173.711 174.900 -0.063 0.000 0.993 26 G CA -0.342 44.748 45.100 -0.018 0.000 0.669 26 G HN -0.189 8.216 8.290 0.005 -0.112 0.519 27 R N -0.166 120.267 120.500 -0.111 0.000 2.437 27 R HA 0.310 4.506 4.340 -0.240 0.000 0.310 27 R C -1.357 174.690 176.300 -0.421 0.000 0.955 27 R CA -1.450 54.467 56.100 -0.305 0.000 0.851 27 R CB 2.019 32.047 30.300 -0.454 0.000 1.161 27 R HN -0.344 7.814 8.270 -0.057 0.078 0.446 28 V N 7.209 126.883 119.914 -0.400 0.000 2.455 28 V HA 0.354 4.573 4.120 -0.226 -0.234 0.273 28 V C -1.040 174.727 176.094 -0.545 0.000 1.045 28 V CA 0.180 62.254 62.300 -0.377 0.000 0.976 28 V CB -0.182 31.426 31.823 -0.358 0.000 0.993 28 V HN 0.272 8.169 8.190 -0.318 0.102 0.475 29 F N 7.709 127.555 119.950 -0.173 0.000 2.556 29 F HA 0.355 4.909 4.527 -0.140 -0.111 0.327 29 F C -1.135 174.495 175.800 -0.283 0.000 1.059 29 F CA -1.678 56.230 58.000 -0.153 0.000 0.953 29 F CB 4.632 43.657 39.000 0.042 0.000 1.227 29 F HN 1.409 9.558 8.300 -0.007 0.147 0.478 30 D N 0.843 121.236 120.400 -0.012 0.000 2.280 30 D HA 0.397 5.172 4.640 -0.038 -0.157 0.236 30 D C -0.746 175.289 176.300 -0.441 0.000 1.082 30 D CA -1.595 52.336 54.000 -0.115 0.000 0.834 30 D CB 1.887 42.687 40.800 0.000 0.000 1.100 30 D HN 0.450 8.834 8.370 0.169 0.088 0.486 31 V N -1.083 118.435 119.914 -0.660 0.000 3.330 31 V HA 0.441 3.866 4.120 -1.160 0.000 0.309 31 V C 0.852 176.806 176.094 -0.234 0.000 1.481 31 V CA -1.180 60.539 62.300 -0.967 0.000 1.068 31 V CB 0.860 31.725 31.823 -1.596 0.000 0.935 31 V HN -0.170 7.742 8.190 -0.463 0.000 0.453 32 T N 3.315 117.788 114.554 -0.136 0.000 2.869 32 T HA -0.345 4.008 4.350 0.005 0.000 0.270 32 T C 1.478 176.219 174.700 0.068 0.000 1.082 32 T CA 4.812 66.903 62.100 -0.016 0.000 1.123 32 T CB -0.521 68.327 68.868 -0.035 0.000 0.856 32 T HN -0.158 7.988 8.240 -0.158 0.000 0.499 33 T N -1.331 113.275 114.554 0.087 0.000 3.052 33 T HA -0.216 4.194 4.350 0.100 0.000 0.270 33 T C 0.966 175.773 174.700 0.179 0.000 1.147 33 T CA 1.752 63.928 62.100 0.127 0.000 1.089 33 T CB -0.138 68.814 68.868 0.141 0.000 0.875 33 T HN -0.430 7.812 8.240 0.063 0.036 0.541 34 G N 1.617 110.560 108.800 0.239 0.000 5.102 34 G HA2 0.252 4.435 3.960 0.371 0.000 0.212 34 G HA3 0.252 4.466 3.960 0.422 0.000 0.212 34 G C -0.704 174.480 174.900 0.474 0.000 0.832 34 G CA 0.138 45.474 45.100 0.394 0.000 0.718 34 G HN 0.095 8.307 8.290 0.202 0.200 0.506 35 K N 0.588 121.157 120.400 0.282 0.000 2.286 35 K HA -0.392 4.145 4.320 0.295 -0.040 0.203 35 K C 1.588 178.314 176.600 0.211 0.000 1.045 35 K CA 2.727 59.156 56.287 0.237 0.000 0.935 35 K CB -0.651 31.923 32.500 0.123 0.000 0.737 35 K HN -0.292 8.079 8.250 0.200 0.000 0.460 36 S N -0.315 115.495 115.700 0.183 0.000 2.465 36 S HA -0.243 4.189 4.470 -0.064 0.000 0.241 36 S C 0.968 175.418 174.600 -0.251 0.000 1.000 36 S CA 2.840 61.005 58.200 -0.058 0.000 0.964 36 S CB -0.285 62.820 63.200 -0.158 0.000 0.763 36 S HN 0.148 8.565 8.310 0.247 0.041 0.512 37 F N -1.138 118.831 119.950 0.031 0.000 2.514 37 F HA -0.006 4.400 4.527 -0.277 -0.045 0.281 37 F C 1.506 177.226 175.800 -0.133 0.000 1.060 37 F CA 2.448 60.339 58.000 -0.181 0.000 1.397 37 F CB 0.609 39.494 39.000 -0.192 0.000 1.129 37 F HN 0.444 8.917 8.300 0.590 0.181 0.620 38 Y N -2.117 118.439 120.300 0.427 0.000 2.389 38 Y HA 0.098 4.970 4.550 0.440 -0.058 0.292 38 Y C 0.947 176.944 175.900 0.162 0.000 1.117 38 Y CA 1.535 59.868 58.100 0.388 0.000 1.195 38 Y CB 1.082 39.766 38.460 0.372 0.000 1.076 38 Y HN -0.588 8.125 8.280 0.721 0.000 0.548 39 G N -2.608 106.365 108.800 0.289 0.000 2.902 39 G HA2 -0.322 3.720 3.960 0.137 0.000 0.240 39 G HA3 -0.322 3.721 3.960 0.106 -0.019 0.240 39 G C -1.467 173.484 174.900 0.086 0.000 1.244 39 G CA -0.481 44.707 45.100 0.146 0.000 0.862 39 G HN -0.489 7.827 8.290 0.317 0.164 0.603 40 S N 0.778 116.507 115.700 0.048 0.000 2.931 40 S HA -0.439 4.102 4.470 0.028 -0.054 0.342 40 S C 1.337 175.932 174.600 -0.008 0.000 1.220 40 S CA 1.704 59.915 58.200 0.018 0.000 1.045 40 S CB -0.332 62.869 63.200 0.002 0.000 0.758 40 S HN 0.125 8.394 8.310 0.043 0.067 0.508 41 G N 5.611 114.399 108.800 -0.020 0.000 2.269 41 G HA2 -0.317 3.605 3.960 -0.064 0.000 0.237 41 G HA3 -0.317 3.610 3.960 -0.055 0.000 0.237 41 G C -1.704 173.143 174.900 -0.087 0.000 0.761 41 G CA 0.895 45.961 45.100 -0.056 0.000 1.141 41 G HN -0.068 8.217 8.290 -0.008 0.000 0.319 42 G N 0.320 109.050 108.800 -0.116 0.000 2.721 42 G HA2 0.154 3.990 3.960 -0.207 0.000 0.296 42 G HA3 0.154 4.046 3.960 -0.143 -0.018 0.296 42 G C -1.432 173.290 174.900 -0.296 0.000 1.383 42 G CA -1.077 43.912 45.100 -0.185 0.000 0.788 42 G HN -0.756 7.466 8.290 -0.112 0.000 0.500 43 D N 0.795 120.940 120.400 -0.424 0.000 2.157 43 D HA -0.292 4.110 4.640 -0.396 0.000 0.191 43 D C 0.900 176.763 176.300 -0.729 0.000 1.004 43 D CA 4.148 57.788 54.000 -0.600 0.000 0.854 43 D CB 0.272 40.568 40.800 -0.839 0.000 0.936 43 D HN 0.378 8.485 8.370 -0.407 0.020 0.446 44 Y N -2.097 117.952 120.300 -0.418 0.000 2.845 44 Y HA 0.157 4.014 4.550 -1.156 0.000 0.385 44 Y C -0.188 175.432 175.900 -0.467 0.000 1.133 44 Y CA -2.608 55.008 58.100 -0.807 0.000 1.660 44 Y CB -2.380 35.138 38.460 -1.571 0.000 1.683 44 Y HN 0.298 7.929 8.280 -0.833 0.149 0.503 45 S N 1.255 116.784 115.700 -0.286 0.000 2.406 45 S HA -0.105 4.356 4.470 -0.015 0.000 0.228 45 S C 0.704 175.261 174.600 -0.071 0.000 1.020 45 S CA 2.478 60.608 58.200 -0.116 0.000 0.965 45 S CB 0.030 63.154 63.200 -0.126 0.000 0.798 45 S HN -0.149 7.881 8.310 -0.379 0.052 0.488 46 M N -1.442 118.032 119.600 -0.209 0.000 2.447 46 M HA -0.009 4.475 4.480 0.007 0.000 0.264 46 M C 0.692 177.121 176.300 0.215 0.000 1.095 46 M CA 1.890 57.157 55.300 -0.057 0.000 1.125 46 M CB 0.264 32.788 32.600 -0.128 0.000 1.389 46 M HN -0.195 7.827 8.290 -0.448 0.000 0.459 47 F N -1.852 118.170 119.950 0.120 0.000 2.335 47 F HA 0.082 4.703 4.527 0.157 0.000 0.296 47 F C 0.020 176.069 175.800 0.414 0.000 1.091 47 F CA -1.365 56.780 58.000 0.241 0.000 1.399 47 F CB -0.821 38.316 39.000 0.229 0.000 1.067 47 F HN -0.611 7.438 8.300 -0.198 0.132 0.520 48 A N -1.479 121.711 122.820 0.617 0.000 2.561 48 A HA -0.290 4.353 4.320 0.537 0.000 0.251 48 A C 0.464 178.212 177.584 0.274 0.000 1.062 48 A CA 1.132 53.462 52.037 0.488 0.000 0.761 48 A CB -0.731 18.503 19.000 0.390 0.000 0.986 48 A HN -0.422 7.997 8.150 0.449 0.000 0.510 49 G N 3.328 112.257 108.800 0.216 0.000 2.249 49 G HA2 -0.474 3.849 3.960 0.191 0.000 0.273 49 G HA3 -0.474 3.570 3.960 0.139 0.000 0.273 49 G C -1.289 173.709 174.900 0.164 0.000 1.036 49 G CA 0.761 45.965 45.100 0.173 0.000 0.824 49 G HN 0.012 8.416 8.290 0.190 0.000 0.504 50 K N -2.551 117.966 120.400 0.194 0.000 2.562 50 K HA 0.258 4.656 4.320 0.129 0.000 0.267 50 K C -2.422 174.270 176.600 0.154 0.000 0.938 50 K CA -1.412 54.975 56.287 0.167 0.000 0.840 50 K CB 3.988 36.594 32.500 0.177 0.000 1.390 50 K HN -0.193 8.183 8.250 0.236 0.017 0.428 51 D N 2.462 122.915 120.400 0.088 0.000 2.339 51 D HA 0.154 4.937 4.640 0.029 -0.125 0.241 51 D C -0.626 175.649 176.300 -0.041 0.000 1.183 51 D CA -0.272 53.743 54.000 0.025 0.000 0.859 51 D CB 0.402 41.211 40.800 0.015 0.000 1.067 51 D HN 0.333 8.751 8.370 0.081 0.000 0.484 52 A N 6.159 128.862 122.820 -0.194 0.000 3.282 52 A HA 0.289 4.479 4.320 -0.217 0.000 0.287 52 A C 0.244 177.535 177.584 -0.487 0.000 1.366 52 A CA -1.473 50.292 52.037 -0.454 0.000 1.069 52 A CB -0.684 17.502 19.000 -1.356 0.000 1.109 52 A HN -0.062 7.962 8.150 -0.209 0.000 0.638 53 S N 3.205 118.757 115.700 -0.247 0.000 2.345 53 S HA -0.258 4.065 4.470 -0.245 0.000 0.219 53 S C 1.866 176.381 174.600 -0.143 0.000 1.031 53 S CA 2.940 61.030 58.200 -0.184 0.000 0.984 53 S CB 0.053 63.207 63.200 -0.077 0.000 0.874 53 S HN 0.404 8.752 8.310 -0.151 -0.128 0.451 54 R N 0.892 121.338 120.500 -0.090 0.000 2.075 54 R HA -0.291 4.036 4.340 -0.022 0.000 0.232 54 R C 1.964 178.233 176.300 -0.051 0.000 1.126 54 R CA 2.870 58.945 56.100 -0.042 0.000 0.963 54 R CB -0.647 29.645 30.300 -0.012 0.000 0.858 54 R HN -0.539 7.686 8.270 -0.076 0.000 0.435 55 A N -0.921 121.848 122.820 -0.084 0.000 1.940 55 A HA -0.159 4.354 4.320 0.030 -0.175 0.219 55 A C 2.126 179.625 177.584 -0.141 0.000 1.176 55 A CA 2.656 54.667 52.037 -0.043 0.000 0.631 55 A CB -0.663 18.380 19.000 0.073 0.000 0.814 55 A HN -0.329 7.702 8.150 -0.100 0.060 0.446 56 L N -2.556 118.433 121.223 -0.390 0.000 2.072 56 L HA -0.377 3.527 4.340 -0.727 0.000 0.205 56 L C 2.199 179.064 176.870 -0.008 0.000 1.079 56 L CA 2.224 56.684 54.840 -0.632 0.000 0.752 56 L CB -0.220 41.127 42.059 -1.186 0.000 0.906 56 L HN -0.401 7.367 8.230 -0.437 0.200 0.436 57 G N -1.156 107.681 108.800 0.063 0.000 2.701 57 G HA2 -0.431 3.871 3.960 0.271 0.000 0.215 57 G HA3 -0.431 3.568 3.960 0.092 0.016 0.215 57 G C 1.019 176.013 174.900 0.157 0.000 1.297 57 G CA 2.021 47.221 45.100 0.167 0.000 0.807 57 G HN 0.045 8.123 8.290 -0.048 0.183 0.608 58 K N -0.533 119.923 120.400 0.092 0.000 2.280 58 K HA -0.333 4.036 4.320 0.083 0.000 0.202 58 K C 0.022 176.693 176.600 0.117 0.000 1.047 58 K CA 1.312 57.651 56.287 0.087 0.000 0.942 58 K CB 0.179 32.715 32.500 0.059 0.000 0.739 58 K HN -0.413 7.873 8.250 0.060 0.000 0.457 59 M N -4.144 115.538 119.600 0.137 0.000 2.403 59 M HA -0.311 4.376 4.480 0.151 -0.117 0.200 59 M C -0.366 176.015 176.300 0.135 0.000 0.565 59 M CA 0.986 56.389 55.300 0.173 0.000 0.507 59 M CB -2.617 30.128 32.600 0.242 0.000 1.535 59 M HN -0.341 7.800 8.290 0.103 0.211 0.891 60 S N -0.392 115.377 115.700 0.114 0.000 2.497 60 S HA 0.013 4.537 4.470 0.090 0.000 0.221 60 S C -0.028 174.645 174.600 0.122 0.000 1.037 60 S CA 0.333 58.593 58.200 0.100 0.000 0.920 60 S CB 1.046 64.290 63.200 0.075 0.000 0.800 60 S HN 0.027 8.396 8.310 0.099 0.000 0.505 61 K N -2.477 118.048 120.400 0.208 0.000 3.341 61 K HA -0.409 4.354 4.320 0.738 0.000 0.305 61 K C -1.188 175.507 176.600 0.159 0.000 1.270 61 K CA 0.944 57.416 56.287 0.308 0.000 0.897 61 K CB -2.440 30.127 32.500 0.111 0.000 1.264 61 K HN -0.580 7.790 8.250 0.200 0.000 0.468 62 N N -0.779 118.001 118.700 0.133 0.000 2.441 62 N HA -0.156 4.614 4.740 0.049 0.000 0.251 62 N C 1.007 176.577 175.510 0.100 0.000 1.242 62 N CA 0.691 53.790 53.050 0.082 0.000 0.898 62 N CB 0.848 39.373 38.487 0.063 0.000 1.100 62 N HN -0.654 7.767 8.380 0.130 0.038 0.443 63 E N 1.258 121.495 120.200 0.061 0.000 2.268 63 E HA -0.279 4.125 4.350 0.090 0.000 0.195 63 E C -0.180 176.461 176.600 0.067 0.000 0.995 63 E CA 2.550 58.989 56.400 0.065 0.000 0.836 63 E CB -0.008 29.713 29.700 0.034 0.000 0.763 63 E HN 0.357 8.740 8.360 0.038 0.000 0.491 64 E N -4.302 115.931 120.200 0.055 0.000 2.340 64 E HA -0.089 4.287 4.350 0.044 0.000 0.194 64 E C -0.315 176.313 176.600 0.047 0.000 0.996 64 E CA 1.032 57.459 56.400 0.045 0.000 0.869 64 E CB 0.169 29.889 29.700 0.034 0.000 0.835 64 E HN -0.322 8.040 8.360 0.051 0.029 0.493 65 D N -2.395 118.040 120.400 0.058 0.000 2.363 65 D HA -0.059 4.601 4.640 0.033 0.000 0.220 65 D C -0.108 176.215 176.300 0.037 0.000 0.994 65 D CA 1.421 55.449 54.000 0.046 0.000 0.890 65 D CB -0.269 40.565 40.800 0.056 0.000 0.906 65 D HN 0.029 8.318 8.370 0.070 0.123 0.530 66 V N -0.540 119.415 119.914 0.069 0.000 2.287 66 V HA -0.072 4.142 4.120 0.016 -0.085 0.246 66 V C -0.972 175.148 176.094 0.042 0.000 1.165 66 V CA -0.259 62.080 62.300 0.065 0.000 1.088 66 V CB -1.360 30.553 31.823 0.150 0.000 1.242 66 V HN -0.842 7.234 8.190 0.086 0.166 0.497 67 S N 5.667 121.375 115.700 0.014 0.000 2.454 67 S HA 0.322 4.809 4.470 0.028 0.000 0.306 67 S C -1.327 173.279 174.600 0.010 0.000 1.100 67 S CA -3.941 54.269 58.200 0.016 0.000 1.087 67 S CB 2.087 65.294 63.200 0.011 0.000 1.019 67 S HN -0.534 7.770 8.310 -0.010 0.000 0.480 68 P HA 0.139 4.787 4.420 0.019 -0.217 0.253 68 P C -1.268 176.040 177.300 0.014 0.000 1.281 68 P CA -0.148 62.965 63.100 0.022 0.000 0.792 68 P CB 0.004 31.724 31.700 0.034 0.000 1.193 69 S N -2.209 113.497 115.700 0.010 0.000 2.533 69 S HA 0.219 4.693 4.470 0.008 0.000 0.271 69 S C -0.762 173.841 174.600 0.006 0.000 1.143 69 S CA -1.487 56.718 58.200 0.008 0.000 0.891 69 S CB 2.008 65.214 63.200 0.011 0.000 1.105 69 S HN -0.531 7.671 8.310 0.010 0.114 0.468 70 L N -1.251 119.975 121.223 0.006 0.000 2.862 70 L HA 0.300 4.642 4.340 0.004 0.000 0.240 70 L C 0.451 177.327 176.870 0.008 0.000 1.283 70 L CA -0.104 54.740 54.840 0.007 0.000 1.117 70 L CB -1.346 40.719 42.059 0.009 0.000 1.444 70 L HN 0.218 8.452 8.230 0.007 0.000 0.456 71 E N 0.224 120.430 120.200 0.009 0.000 2.975 71 E HA -0.193 4.162 4.350 0.008 0.000 0.301 71 E C -0.595 176.011 176.600 0.009 0.000 1.554 71 E CA 0.861 57.266 56.400 0.009 0.000 1.716 71 E CB -2.034 27.671 29.700 0.009 0.000 1.365 71 E HN 0.394 8.650 8.360 0.009 0.109 0.469 72 G N -3.244 105.562 108.800 0.010 0.000 3.751 72 G HA2 -0.147 3.819 3.960 0.010 0.000 0.216 72 G HA3 -0.147 3.819 3.960 0.011 0.000 0.216 72 G C -0.622 174.285 174.900 0.011 0.000 0.911 72 G CA -0.267 44.839 45.100 0.010 0.000 0.869 72 G HN 0.091 8.298 8.290 0.009 0.088 0.462 73 L N 2.969 124.199 121.223 0.011 0.000 2.771 73 L HA -0.278 4.178 4.340 0.013 -0.108 0.278 73 L C 0.701 177.579 176.870 0.014 0.000 1.175 73 L CA 1.131 55.979 54.840 0.013 0.000 0.973 73 L CB -0.123 41.943 42.059 0.012 0.000 1.286 73 L HN -0.122 8.007 8.230 0.010 0.106 0.481 74 T N 4.859 119.422 114.554 0.016 0.000 2.753 74 T HA 0.046 4.403 4.350 0.013 0.000 0.309 74 T C 0.563 175.273 174.700 0.016 0.000 1.043 74 T CA -1.455 60.654 62.100 0.015 0.000 0.964 74 T CB 1.508 70.385 68.868 0.015 0.000 1.206 74 T HN 0.623 9.434 8.240 0.017 -0.561 0.528 75 E N 0.305 120.513 120.200 0.013 0.000 2.072 75 E HA -0.338 4.019 4.350 0.011 0.000 0.191 75 E C 1.997 178.606 176.600 0.014 0.000 0.985 75 E CA 4.680 61.087 56.400 0.011 0.000 0.801 75 E CB -0.253 29.451 29.700 0.008 0.000 0.750 75 E HN 0.445 8.812 8.360 0.012 0.000 0.452 76 K N -0.621 119.789 120.400 0.017 0.000 2.020 76 K HA -0.352 3.978 4.320 0.016 0.000 0.212 76 K C 2.273 178.892 176.600 0.033 0.000 1.050 76 K CA 3.323 59.623 56.287 0.022 0.000 0.929 76 K CB -0.608 31.906 32.500 0.024 0.000 0.714 76 K HN -0.397 7.863 8.250 0.016 0.000 0.443 77 E N -1.279 118.943 120.200 0.037 0.000 2.072 77 E HA -0.201 4.124 4.350 0.074 0.069 0.190 77 E C 2.240 178.872 176.600 0.054 0.000 0.982 77 E CA 2.285 58.717 56.400 0.053 0.000 0.803 77 E CB -0.525 29.198 29.700 0.039 0.000 0.755 77 E HN -0.801 7.577 8.360 0.030 0.000 0.453 78 I N 2.176 122.766 120.570 0.034 0.000 2.163 78 I HA -0.570 3.621 4.170 0.034 0.000 0.243 78 I C 2.481 178.613 176.117 0.024 0.000 1.085 78 I CA 4.102 65.419 61.300 0.029 0.000 1.347 78 I CB -0.972 37.040 38.000 0.019 0.000 1.044 78 I HN 0.780 8.824 8.210 0.027 0.182 0.408 79 N N -0.621 118.086 118.700 0.012 0.000 2.036 79 N HA -0.351 4.382 4.740 -0.012 0.000 0.195 79 N C 2.581 178.075 175.510 -0.027 0.000 1.037 79 N CA 3.731 56.776 53.050 -0.009 0.000 0.855 79 N CB -0.267 38.212 38.487 -0.013 0.000 1.033 79 N HN 0.714 8.968 8.380 0.014 0.134 0.423 80 T N 2.245 116.798 114.554 -0.001 0.000 2.809 80 T HA -0.218 4.026 4.350 -0.176 0.000 0.260 80 T C 1.723 176.483 174.700 0.101 0.000 1.039 80 T CA 4.412 66.495 62.100 -0.028 0.000 1.141 80 T CB 0.540 69.449 68.868 0.068 0.000 0.869 80 T HN -0.724 7.466 8.240 0.028 0.067 0.437 81 L N 2.834 124.169 121.223 0.188 0.000 1.970 81 L HA -0.384 4.156 4.340 0.332 0.000 0.212 81 L C 1.340 178.287 176.870 0.129 0.000 1.071 81 L CA 3.807 58.763 54.840 0.194 0.000 0.751 81 L CB -0.910 41.198 42.059 0.081 0.000 0.889 81 L HN 1.128 9.273 8.230 0.132 0.164 0.432 82 N N -1.544 117.195 118.700 0.065 0.000 2.094 82 N HA -0.392 4.382 4.740 0.056 0.000 0.191 82 N C 2.425 177.952 175.510 0.029 0.000 1.023 82 N CA 3.702 56.778 53.050 0.044 0.000 0.857 82 N CB -0.369 38.130 38.487 0.021 0.000 1.013 82 N HN 0.607 8.861 8.380 0.051 0.156 0.426 83 D N 0.052 120.441 120.400 -0.018 0.000 2.183 83 D HA -0.089 4.514 4.640 -0.060 0.000 0.203 83 D C 2.255 178.503 176.300 -0.087 0.000 0.969 83 D CA 3.039 56.985 54.000 -0.090 0.000 0.842 83 D CB -0.095 40.590 40.800 -0.192 0.000 0.957 83 D HN -0.675 7.603 8.370 -0.027 0.076 0.484 84 W N 0.276 121.520 121.300 -0.093 0.000 2.374 84 W HA -0.449 4.135 4.660 -0.125 0.000 0.288 84 W C 1.728 178.144 176.519 -0.171 0.000 1.218 84 W CA 3.497 60.743 57.345 -0.166 0.000 1.245 84 W CB 0.239 29.537 29.460 -0.270 0.000 1.126 84 W HN 0.803 8.794 8.180 0.100 0.250 0.545 85 E N -0.886 119.391 120.200 0.130 0.000 2.051 85 E HA -0.372 4.022 4.350 0.073 0.000 0.192 85 E C 2.054 178.689 176.600 0.058 0.000 0.991 85 E CA 3.888 60.352 56.400 0.107 0.000 0.799 85 E CB -0.941 28.857 29.700 0.164 0.000 0.748 85 E HN -0.014 8.300 8.360 0.126 0.122 0.449 86 T N 1.566 116.148 114.554 0.045 0.000 2.788 86 T HA -0.256 4.113 4.350 0.033 0.000 0.268 86 T C 2.468 177.160 174.700 -0.013 0.000 1.044 86 T CA 4.080 66.188 62.100 0.013 0.000 1.139 86 T CB -0.561 68.301 68.868 -0.011 0.000 0.867 86 T HN -0.652 7.529 8.240 0.037 0.082 0.454 87 K N 1.518 121.927 120.400 0.015 0.000 2.025 87 K HA -0.250 4.044 4.320 -0.044 0.000 0.207 87 K C 2.007 178.641 176.600 0.055 0.000 1.049 87 K CA 3.290 59.601 56.287 0.040 0.000 0.933 87 K CB -0.228 32.313 32.500 0.069 0.000 0.714 87 K HN -0.267 7.906 8.250 0.027 0.093 0.438 88 F N -2.369 117.453 119.950 -0.215 0.000 2.234 88 F HA -0.048 4.211 4.527 -0.445 0.000 0.296 88 F C 2.002 177.395 175.800 -0.678 0.000 1.089 88 F CA 1.573 59.306 58.000 -0.446 0.000 1.343 88 F CB 0.519 39.200 39.000 -0.532 0.000 1.040 88 F HN 0.106 8.472 8.300 0.292 0.109 0.498 89 E N 1.393 121.344 120.200 -0.416 0.000 2.106 89 E HA -0.233 4.134 4.350 0.030 0.000 0.192 89 E C 0.554 177.155 176.600 0.001 0.000 0.984 89 E CA 1.932 58.283 56.400 -0.083 0.000 0.806 89 E CB 0.070 29.897 29.700 0.211 0.000 0.750 89 E HN 0.714 8.785 8.360 -0.238 0.147 0.458 90 A N -3.367 119.419 122.820 -0.057 0.000 2.579 90 A HA 0.103 4.412 4.320 -0.019 0.000 0.273 90 A C -0.096 177.414 177.584 -0.124 0.000 1.363 90 A CA 0.402 52.406 52.037 -0.056 0.000 0.953 90 A CB -0.474 18.499 19.000 -0.045 0.000 1.034 90 A HN 0.013 7.986 8.150 -0.070 0.135 0.536 91 K N -2.872 117.412 120.400 -0.195 0.000 3.095 91 K HA 0.120 4.302 4.320 -0.230 0.000 0.220 91 K C -0.236 176.191 176.600 -0.288 0.000 1.926 91 K CA 0.233 56.321 56.287 -0.332 0.000 1.367 91 K CB 2.226 34.384 32.500 -0.571 0.000 2.243 91 K HN -0.572 7.470 8.250 -0.168 0.107 0.554 92 Y N 1.237 121.406 120.300 -0.218 0.000 2.304 92 Y HA 0.262 4.751 4.550 -0.139 -0.022 0.328 92 Y C -1.963 173.965 175.900 0.047 0.000 1.123 92 Y CA -1.794 56.212 58.100 -0.156 0.000 1.218 92 Y CB -0.516 37.751 38.460 -0.321 0.000 1.207 92 Y HN 0.509 8.393 8.280 -0.437 0.134 0.495 93 P HA 0.051 4.560 4.420 0.149 0.000 0.276 93 P C -1.467 175.917 177.300 0.140 0.000 1.230 93 P CA -0.595 62.594 63.100 0.149 0.000 0.776 93 P CB 1.036 32.779 31.700 0.071 0.000 0.888 94 V N 2.846 122.811 119.914 0.085 0.000 2.353 94 V HA -0.003 4.170 4.120 -0.180 -0.160 0.264 94 V C 0.794 176.795 176.094 -0.155 0.000 1.049 94 V CA -0.129 62.112 62.300 -0.098 0.000 0.896 94 V CB 0.698 32.435 31.823 -0.143 0.000 1.025 94 V HN 0.006 8.252 8.190 0.094 0.000 0.475 95 V N 3.364 123.100 119.914 -0.297 0.000 3.406 95 V HA 0.160 4.197 4.120 -0.138 0.000 0.263 95 V C -0.749 175.308 176.094 -0.062 0.000 1.172 95 V CA -1.083 61.056 62.300 -0.268 0.000 1.140 95 V CB 0.798 32.248 31.823 -0.621 0.000 0.784 95 V HN 0.081 8.008 8.190 -0.440 0.000 0.467 96 G N -2.111 106.612 108.800 -0.129 0.000 2.322 96 G HA2 -0.036 3.919 3.960 -0.007 0.000 0.295 96 G HA3 -0.036 4.113 3.960 0.316 0.000 0.295 96 G C -3.050 171.795 174.900 -0.092 0.000 1.369 96 G CA 0.123 45.242 45.100 0.031 0.000 0.821 96 G HN -0.947 7.132 8.290 -0.280 0.043 0.536 97 R N -0.109 120.367 120.500 -0.041 0.000 2.534 97 R HA 0.287 4.620 4.340 -0.175 -0.098 0.301 97 R C -1.358 174.931 176.300 -0.019 0.000 0.961 97 R CA -1.972 54.074 56.100 -0.089 0.000 0.871 97 R CB 1.834 32.079 30.300 -0.092 0.000 1.170 97 R HN 0.104 8.370 8.270 -0.006 0.000 0.446 98 V N 6.058 125.957 119.914 -0.025 0.000 2.644 98 V HA 0.009 4.482 4.120 0.070 -0.311 0.305 98 V C 0.235 176.336 176.094 0.012 0.000 1.053 98 V CA 2.241 64.553 62.300 0.022 0.000 1.186 98 V CB -0.560 31.272 31.823 0.015 0.000 0.895 98 V HN 0.450 8.580 8.190 -0.073 0.016 0.490 99 V N 2.882 122.811 119.914 0.025 0.000 3.938 99 V HA 0.166 4.286 4.120 0.000 0.000 0.193 99 V C 0.170 176.274 176.094 0.016 0.000 1.148 99 V CA -0.458 61.847 62.300 0.008 0.000 1.354 99 V CB 1.058 32.877 31.823 -0.006 0.000 1.627 99 V HN -0.240 7.978 8.190 0.047 0.000 0.512 100 S N 0.000 115.712 115.700 0.021 0.000 2.498 100 S HA 0.000 4.480 4.470 0.016 0.000 0.327 100 S CA 0.000 58.214 58.200 0.023 0.000 1.107 100 S CB 0.000 63.212 63.200 0.020 0.000 0.593 100 S HN 0.000 8.322 8.310 0.020 0.000 0.517