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 2npl_1_X DATA FIRST_RESID 1 DATA SEQUENCE GSSGARcYVD GSEEIGSDFK IKcEPKEGSL PLQYEWQKLS DSQKMPTSWL DATA SEQUENCE AEMTSSVISV KNASSEYSGT YScTVRNRVG SDQcLLRLNV VPPSNK 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 3.941 3.960 -0.031 0.000 0.244 1 G C 0.000 174.890 174.900 -0.017 0.000 0.946 1 G CA 0.000 45.086 45.100 -0.023 0.000 0.502 2 S N 3.073 118.764 115.700 -0.015 0.000 2.560 2 S HA 0.040 4.505 4.470 -0.008 0.000 0.284 2 S C -0.847 173.750 174.600 -0.005 0.000 1.327 2 S CA 0.731 58.927 58.200 -0.007 0.000 1.055 2 S CB 0.706 63.908 63.200 0.003 0.000 0.868 2 S HN -0.113 8.185 8.310 -0.021 0.000 0.506 3 S N 5.435 121.132 115.700 -0.006 0.000 2.594 3 S HA 0.061 4.527 4.470 -0.007 0.000 0.322 3 S C 0.055 174.649 174.600 -0.009 0.000 1.085 3 S CA -0.258 57.938 58.200 -0.007 0.000 1.116 3 S CB 0.974 64.169 63.200 -0.008 0.000 0.979 3 S HN 0.099 8.405 8.310 -0.006 0.000 0.465 4 G N 2.650 111.443 108.800 -0.012 0.000 2.317 4 G HA2 -0.282 3.778 3.960 -0.026 0.000 0.227 4 G HA3 -0.282 3.922 3.960 -0.017 -0.254 0.227 4 G C -2.561 172.325 174.900 -0.022 0.000 1.042 4 G CA 0.528 45.617 45.100 -0.019 0.000 0.623 4 G HN -0.076 8.207 8.290 -0.011 0.000 0.509 5 A N 0.347 123.161 122.820 -0.010 0.000 2.359 5 A HA 0.182 4.493 4.320 -0.015 0.000 0.303 5 A C -1.762 175.834 177.584 0.021 0.000 1.066 5 A CA -1.015 51.019 52.037 -0.004 0.000 0.730 5 A CB 2.263 21.258 19.000 -0.008 0.000 1.211 5 A HN -0.410 7.655 8.150 -0.005 0.081 0.439 6 R N 3.291 123.817 120.500 0.043 0.000 2.388 6 R HA 0.371 4.785 4.340 0.123 0.000 0.314 6 R C -1.891 174.483 176.300 0.124 0.000 0.959 6 R CA -0.635 55.539 56.100 0.123 0.000 0.851 6 R CB 2.208 32.608 30.300 0.167 0.000 1.168 6 R HN -0.114 8.170 8.270 0.024 0.000 0.472 7 c N 5.315 124.013 118.600 0.165 0.000 2.551 7 c HA 0.893 5.543 4.570 -0.129 -0.157 0.332 7 c C -1.155 173.053 174.090 0.197 0.000 1.139 7 c CA -1.675 54.671 56.329 0.029 0.000 1.328 7 c CB 1.851 44.312 42.510 -0.082 0.000 1.903 7 c HN 0.640 8.983 8.230 0.187 0.000 0.459 8 Y N -0.008 120.247 120.300 -0.076 0.000 2.732 8 Y HA 0.307 4.819 4.550 -0.062 0.000 0.342 8 Y C -3.453 172.417 175.900 -0.050 0.000 1.203 8 Y CA -1.040 57.027 58.100 -0.055 0.000 1.092 8 Y CB 0.986 39.428 38.460 -0.029 0.000 1.345 8 Y HN 0.498 8.527 8.280 -0.418 0.000 0.458 9 V N -0.425 119.528 119.914 0.065 0.000 2.841 9 V HA 0.183 4.246 4.120 -0.096 0.000 0.310 9 V C -1.812 174.314 176.094 0.054 0.000 1.090 9 V CA -0.570 61.716 62.300 -0.022 0.000 0.930 9 V CB 3.768 35.539 31.823 -0.087 0.000 1.014 9 V HN 0.029 8.310 8.190 0.151 0.000 0.425 10 D N 7.201 127.624 120.400 0.038 0.000 2.446 10 D HA 0.246 4.917 4.640 0.052 0.000 0.251 10 D C -1.564 174.744 176.300 0.014 0.000 1.137 10 D CA -0.564 53.466 54.000 0.049 0.000 0.890 10 D CB 1.577 42.429 40.800 0.087 0.000 1.071 10 D HN 0.667 8.933 8.370 0.004 0.107 0.528 11 G N -0.824 107.974 108.800 -0.003 0.000 2.668 11 G HA2 0.263 4.449 3.960 0.049 0.000 0.284 11 G HA3 0.263 4.194 3.960 -0.048 0.000 0.284 11 G C -1.181 173.718 174.900 -0.000 0.000 1.456 11 G CA -0.022 45.080 45.100 0.004 0.000 1.214 11 G HN -0.242 8.045 8.290 -0.006 0.000 0.568 12 S N 5.962 121.677 115.700 0.026 0.000 2.422 12 S HA 0.145 4.615 4.470 0.001 0.000 0.308 12 S C -0.440 174.168 174.600 0.014 0.000 1.097 12 S CA -1.171 57.037 58.200 0.013 0.000 1.099 12 S CB 1.319 64.529 63.200 0.017 0.000 0.976 12 S HN 0.476 8.814 8.310 0.047 0.000 0.471 13 E N 6.494 126.694 120.200 -0.001 0.000 2.271 13 E HA -0.217 4.363 4.350 0.000 -0.230 0.255 13 E C -1.020 175.591 176.600 0.019 0.000 1.177 13 E CA 0.709 57.112 56.400 0.004 0.000 0.946 13 E CB -1.325 28.376 29.700 0.002 0.000 1.009 13 E HN 0.384 8.740 8.360 -0.008 0.000 0.451 14 E N 1.582 121.799 120.200 0.029 0.000 2.375 14 E HA 0.312 4.833 4.350 0.028 -0.155 0.280 14 E C -1.154 175.470 176.600 0.040 0.000 0.972 14 E CA -2.204 54.214 56.400 0.030 0.000 0.782 14 E CB 4.352 34.066 29.700 0.024 0.000 1.229 14 E HN -0.692 7.834 8.360 0.034 -0.145 0.439 15 I N 2.448 123.041 120.570 0.039 0.000 2.849 15 I HA -0.435 3.770 4.170 0.059 0.000 0.288 15 I C 0.968 177.108 176.117 0.039 0.000 1.156 15 I CA 1.317 62.643 61.300 0.044 0.000 1.394 15 I CB -1.377 36.644 38.000 0.035 0.000 1.462 15 I HN 0.188 8.417 8.210 0.032 0.000 0.587 16 G N 7.500 116.328 108.800 0.046 0.000 2.203 16 G HA2 -0.306 3.675 3.960 0.035 0.000 0.231 16 G HA3 -0.306 3.672 3.960 0.029 0.000 0.231 16 G C -0.667 174.249 174.900 0.026 0.000 1.058 16 G CA -0.126 44.994 45.100 0.034 0.000 0.781 16 G HN 0.506 8.728 8.290 0.060 0.105 0.496 17 S N 0.053 115.771 115.700 0.030 0.000 2.607 17 S HA 0.040 4.524 4.470 0.023 0.000 0.272 17 S C -1.346 173.269 174.600 0.025 0.000 1.166 17 S CA -0.923 57.294 58.200 0.027 0.000 1.021 17 S CB 1.798 65.017 63.200 0.032 0.000 1.113 17 S HN -0.184 8.063 8.310 0.040 0.087 0.531 18 D N -0.039 120.382 120.400 0.034 0.000 2.278 18 D HA 0.252 4.900 4.640 0.014 0.000 0.245 18 D C -2.061 174.289 176.300 0.083 0.000 1.052 18 D CA -1.041 52.979 54.000 0.033 0.000 0.834 18 D CB 1.735 42.548 40.800 0.022 0.000 1.194 18 D HN -0.287 8.104 8.370 0.035 0.000 0.481 19 F N 3.813 123.736 119.950 -0.045 0.000 2.556 19 F HA 0.215 4.704 4.527 -0.064 0.000 0.327 19 F C -0.639 175.131 175.800 -0.051 0.000 1.059 19 F CA -1.215 56.745 58.000 -0.067 0.000 0.953 19 F CB 4.690 43.622 39.000 -0.114 0.000 1.227 19 F HN -0.487 7.811 8.300 -0.004 0.000 0.478 20 K N 0.759 121.130 120.400 -0.048 0.000 2.622 20 K HA 0.290 4.731 4.320 -0.037 -0.143 0.263 20 K C -2.095 174.497 176.600 -0.013 0.000 0.947 20 K CA 0.146 56.419 56.287 -0.023 0.000 0.885 20 K CB 3.496 36.001 32.500 0.008 0.000 1.362 20 K HN 0.177 8.399 8.250 -0.048 0.000 0.413 21 I N 1.614 122.195 120.570 0.019 0.000 2.647 21 I HA 0.333 4.474 4.170 -0.048 0.000 0.295 21 I C -2.200 173.953 176.117 0.060 0.000 1.078 21 I CA -1.054 60.281 61.300 0.059 0.000 1.048 21 I CB 4.068 42.243 38.000 0.291 0.000 1.239 21 I HN 0.916 9.011 8.210 0.026 0.131 0.421 22 K N 2.772 123.058 120.400 -0.190 0.000 2.535 22 K HA 0.446 4.775 4.320 0.016 0.000 0.250 22 K C -2.660 173.745 176.600 -0.326 0.000 0.948 22 K CA -1.089 55.013 56.287 -0.309 0.000 0.796 22 K CB 3.520 35.563 32.500 -0.762 0.000 1.216 22 K HN 0.077 8.120 8.250 -0.345 0.000 0.432 23 c N 5.207 123.875 118.600 0.114 0.000 2.727 23 c HA 0.847 5.632 4.570 -0.064 -0.254 0.369 23 c C -1.626 172.611 174.090 0.245 0.000 1.067 23 c CA -0.796 55.607 56.329 0.123 0.000 1.273 23 c CB 1.833 44.365 42.510 0.037 0.000 1.778 23 c HN 0.302 8.587 8.230 0.276 0.111 0.467 24 E N 7.937 128.203 120.200 0.110 0.000 2.260 24 E HA 0.411 4.780 4.350 0.032 0.000 0.266 24 E C -2.997 173.579 176.600 -0.039 0.000 0.887 24 E CA -2.634 53.791 56.400 0.041 0.000 0.777 24 E CB 2.846 32.578 29.700 0.053 0.000 1.205 24 E HN 0.069 8.475 8.360 0.078 0.000 0.414 25 P HA 0.189 4.712 4.420 -0.081 -0.152 0.284 25 P C -1.463 175.755 177.300 -0.137 0.000 1.432 25 P CA -1.091 61.915 63.100 -0.157 0.000 0.929 25 P CB 0.363 31.911 31.700 -0.253 0.000 1.158 26 K N 3.096 123.455 120.400 -0.069 0.000 2.484 26 K HA 0.293 4.573 4.320 -0.066 0.000 0.226 26 K C -1.273 175.307 176.600 -0.034 0.000 1.031 26 K CA -1.510 54.747 56.287 -0.051 0.000 1.026 26 K CB -0.116 32.367 32.500 -0.028 0.000 1.412 26 K HN -0.031 8.138 8.250 -0.045 0.053 0.492 27 E N 3.476 123.654 120.200 -0.036 0.000 2.103 27 E HA 0.059 4.398 4.350 -0.019 0.000 0.254 27 E C 0.774 177.363 176.600 -0.018 0.000 0.940 27 E CA -1.494 54.892 56.400 -0.023 0.000 0.771 27 E CB 0.185 29.872 29.700 -0.021 0.000 1.153 27 E HN 0.089 8.420 8.360 -0.047 0.000 0.428 28 G N 8.447 117.238 108.800 -0.015 0.000 3.327 28 G HA2 -0.487 3.467 3.960 -0.010 0.000 0.227 28 G HA3 -0.487 3.467 3.960 -0.010 0.000 0.227 28 G C -0.350 174.543 174.900 -0.012 0.000 1.287 28 G CA 1.679 46.773 45.100 -0.011 0.000 0.953 28 G HN 0.397 8.679 8.290 -0.014 0.000 0.549 29 S N 0.751 116.443 115.700 -0.014 0.000 2.709 29 S HA 0.250 4.713 4.470 -0.012 0.000 0.302 29 S C -1.359 173.228 174.600 -0.021 0.000 1.127 29 S CA -1.206 56.986 58.200 -0.013 0.000 0.905 29 S CB 2.367 65.561 63.200 -0.008 0.000 1.151 29 S HN 0.023 8.225 8.310 -0.016 0.099 0.510 30 L N 0.954 122.166 121.223 -0.019 0.000 2.525 30 L HA -0.104 4.211 4.340 -0.042 0.000 0.278 30 L C -0.699 176.152 176.870 -0.033 0.000 1.218 30 L CA -0.539 54.284 54.840 -0.029 0.000 0.878 30 L CB -1.001 41.049 42.059 -0.014 0.000 1.127 30 L HN -0.043 8.180 8.230 -0.013 0.000 0.492 31 P HA 0.028 4.526 4.420 -0.044 -0.103 0.274 31 P C -1.464 175.833 177.300 -0.004 0.000 1.260 31 P CA -0.808 62.255 63.100 -0.061 0.000 0.793 31 P CB 0.682 32.280 31.700 -0.170 0.000 1.048 32 L N -2.810 118.430 121.223 0.029 0.000 2.276 32 L HA 0.211 4.581 4.340 0.050 0.000 0.194 32 L C 0.173 177.114 176.870 0.118 0.000 1.099 32 L CA 1.009 55.885 54.840 0.060 0.000 0.800 32 L CB 1.175 43.261 42.059 0.045 0.000 0.994 32 L HN 0.157 8.473 8.230 0.021 -0.073 0.475 33 Q N -3.781 116.112 119.800 0.155 0.000 2.340 33 Q HA 0.293 4.800 4.340 0.278 0.000 0.276 33 Q C -2.504 173.696 176.000 0.333 0.000 1.048 33 Q CA -0.857 55.080 55.803 0.223 0.000 0.832 33 Q CB 3.137 31.943 28.738 0.115 0.000 1.373 33 Q HN -0.556 7.785 8.270 0.120 0.000 0.409 34 Y N -3.259 117.067 120.300 0.044 0.000 2.521 34 Y HA 0.360 4.997 4.550 0.053 -0.055 0.328 34 Y C -2.370 173.586 175.900 0.092 0.000 1.151 34 Y CA -1.459 56.680 58.100 0.066 0.000 1.054 34 Y CB 2.355 40.864 38.460 0.083 0.000 1.338 34 Y HN 0.112 8.542 8.280 0.250 0.000 0.453 35 E N 0.552 120.774 120.200 0.036 0.000 2.343 35 E HA 0.438 4.964 4.350 -0.163 -0.274 0.278 35 E C -1.562 175.137 176.600 0.164 0.000 0.910 35 E CA -1.584 54.807 56.400 -0.014 0.000 0.757 35 E CB 4.755 34.433 29.700 -0.036 0.000 1.218 35 E HN 0.533 8.881 8.360 0.143 0.098 0.435 36 W N 0.636 121.810 121.300 -0.210 0.000 2.215 36 W HA 0.008 4.565 4.660 -0.172 0.000 0.342 36 W C 0.209 176.530 176.519 -0.329 0.000 1.237 36 W CA -0.514 56.682 57.345 -0.248 0.000 1.283 36 W CB 0.906 30.177 29.460 -0.316 0.000 1.131 36 W HN 0.037 8.322 8.180 0.175 0.000 0.606 37 Q N 0.285 119.972 119.800 -0.188 0.000 2.289 37 Q HA 0.249 4.388 4.340 -0.334 0.000 0.270 37 Q C -2.161 173.583 176.000 -0.426 0.000 1.038 37 Q CA -0.686 54.947 55.803 -0.283 0.000 0.812 37 Q CB 4.087 32.741 28.738 -0.141 0.000 1.300 37 Q HN 0.898 8.919 8.270 -0.230 0.111 0.427 38 K N -0.256 119.821 120.400 -0.538 0.000 2.522 38 K HA 0.397 4.497 4.320 -0.367 0.000 0.275 38 K C -1.070 175.458 176.600 -0.121 0.000 1.006 38 K CA -1.594 54.385 56.287 -0.514 0.000 0.890 38 K CB 3.217 34.961 32.500 -1.260 0.000 1.475 38 K HN 0.007 7.933 8.250 -0.540 0.000 0.441 39 L N 1.031 122.261 121.223 0.012 0.000 2.442 39 L HA 0.342 4.785 4.340 0.172 0.000 0.261 39 L C -1.318 175.669 176.870 0.194 0.000 1.000 39 L CA -0.169 54.746 54.840 0.125 0.000 0.882 39 L CB 1.282 43.391 42.059 0.083 0.000 1.207 39 L HN 0.270 8.506 8.230 0.009 0.000 0.443 40 S N 3.076 118.935 115.700 0.265 0.000 2.672 40 S HA 0.262 4.871 4.470 0.232 0.000 0.291 40 S C -0.291 174.422 174.600 0.188 0.000 1.145 40 S CA -1.257 57.114 58.200 0.285 0.000 1.013 40 S CB 2.836 66.326 63.200 0.483 0.000 1.017 40 S HN 0.122 8.616 8.310 0.307 0.000 0.487 41 D N 7.509 127.969 120.400 0.101 0.000 2.239 41 D HA -0.269 4.389 4.640 0.029 0.000 0.202 41 D C 0.572 176.861 176.300 -0.017 0.000 0.993 41 D CA 3.092 57.108 54.000 0.025 0.000 0.874 41 D CB -0.393 40.401 40.800 -0.011 0.000 0.922 41 D HN 0.669 9.101 8.370 0.104 0.000 0.464 42 S N -1.920 113.768 115.700 -0.019 0.000 2.710 42 S HA 0.135 4.527 4.470 -0.129 0.000 0.224 42 S C 0.381 175.029 174.600 0.080 0.000 0.948 42 S CA 0.269 58.424 58.200 -0.074 0.000 0.949 42 S CB -0.349 62.594 63.200 -0.428 0.000 0.778 42 S HN -0.133 8.158 8.310 0.040 0.043 0.498 43 Q N -0.324 119.522 119.800 0.076 0.000 2.490 43 Q HA -0.473 3.998 4.340 0.217 0.000 0.218 43 Q C -0.249 175.479 176.000 -0.453 0.000 0.995 43 Q CA 2.681 58.434 55.803 -0.082 0.000 0.920 43 Q CB -0.249 28.402 28.738 -0.144 0.000 0.925 43 Q HN 0.103 8.225 8.270 0.088 0.200 0.469 44 K N -0.784 119.475 120.400 -0.236 0.000 2.167 44 K HA -0.127 3.967 4.320 -0.377 0.000 0.275 44 K C -1.038 175.437 176.600 -0.210 0.000 1.103 44 K CA 0.661 56.792 56.287 -0.261 0.000 0.963 44 K CB -0.893 31.529 32.500 -0.131 0.000 1.243 44 K HN -0.137 7.950 8.250 -0.116 0.094 0.407 45 M N 3.111 122.459 119.600 -0.420 0.000 2.769 45 M HA 0.399 4.845 4.480 -0.057 0.000 0.309 45 M C -2.506 173.682 176.300 -0.187 0.000 1.427 45 M CA -1.949 53.234 55.300 -0.194 0.000 0.657 45 M CB 1.410 34.062 32.600 0.087 0.000 1.947 45 M HN -0.191 7.665 8.290 -0.724 0.000 0.396 46 P HA -0.154 4.223 4.420 -0.072 0.000 0.212 46 P C 0.826 178.141 177.300 0.025 0.000 1.180 46 P CA 2.773 65.838 63.100 -0.058 0.000 0.906 46 P CB -0.245 31.419 31.700 -0.061 0.000 0.782 47 T N -4.135 110.428 114.554 0.014 0.000 2.788 47 T HA -0.180 4.175 4.350 0.008 0.000 0.268 47 T C 2.092 176.817 174.700 0.041 0.000 1.044 47 T CA 3.631 65.742 62.100 0.017 0.000 1.139 47 T CB -1.060 67.810 68.868 0.003 0.000 0.867 47 T HN -0.027 8.211 8.240 -0.003 0.000 0.454 48 S N 2.386 118.142 115.700 0.092 0.000 2.371 48 S HA -0.168 4.331 4.470 0.048 0.000 0.224 48 S C 2.056 176.781 174.600 0.210 0.000 1.029 48 S CA 2.978 61.262 58.200 0.139 0.000 0.978 48 S CB -0.636 62.688 63.200 0.207 0.000 0.833 48 S HN -0.001 8.347 8.310 0.084 0.013 0.466 49 W N 1.796 123.058 121.300 -0.063 0.000 2.595 49 W HA -0.029 4.765 4.660 -0.092 -0.190 0.257 49 W C 1.839 178.274 176.519 -0.140 0.000 1.267 49 W CA 2.104 59.398 57.345 -0.085 0.000 1.300 49 W CB -0.946 28.487 29.460 -0.044 0.000 1.120 49 W HN 0.535 8.841 8.180 0.415 0.123 0.618 50 L N -0.039 121.229 121.223 0.076 0.000 2.005 50 L HA -0.472 3.854 4.340 -0.023 0.000 0.207 50 L C 1.863 178.649 176.870 -0.141 0.000 1.072 50 L CA 3.219 58.042 54.840 -0.029 0.000 0.744 50 L CB -0.681 41.366 42.059 -0.019 0.000 0.895 50 L HN -0.351 7.783 8.230 0.107 0.160 0.433 51 A N -2.376 120.352 122.820 -0.154 0.000 2.024 51 A HA -0.297 3.898 4.320 -0.207 0.000 0.220 51 A C 2.072 179.363 177.584 -0.489 0.000 1.164 51 A CA 2.589 54.478 52.037 -0.245 0.000 0.643 51 A CB -0.543 18.342 19.000 -0.191 0.000 0.806 51 A HN -0.464 7.633 8.150 -0.089 0.000 0.451 52 E N -2.972 116.883 120.200 -0.575 0.000 2.208 52 E HA -0.230 2.979 4.350 -1.901 0.000 0.193 52 E C 2.770 178.806 176.600 -0.939 0.000 0.988 52 E CA 1.969 57.700 56.400 -1.115 0.000 0.828 52 E CB -0.247 29.015 29.700 -0.730 0.000 0.763 52 E HN -0.544 7.478 8.360 -0.341 0.133 0.478 53 M N -2.596 116.726 119.600 -0.464 0.000 2.106 53 M HA -0.274 4.056 4.480 -0.250 0.000 0.259 53 M C 0.112 176.082 176.300 -0.550 0.000 1.068 53 M CA 3.490 58.581 55.300 -0.348 0.000 1.100 53 M CB 0.953 33.425 32.600 -0.212 0.000 1.351 53 M HN -0.495 7.443 8.290 -0.340 0.148 0.404 54 T N -7.191 107.039 114.554 -0.540 0.000 3.176 54 T HA 0.321 4.211 4.350 -0.766 0.000 0.337 54 T C -1.329 173.206 174.700 -0.274 0.000 0.957 54 T CA -1.241 60.551 62.100 -0.514 0.000 1.092 54 T CB 1.337 69.978 68.868 -0.379 0.000 1.018 54 T HN -0.619 7.253 8.240 -0.454 0.096 0.473 55 S N 6.435 121.975 115.700 -0.266 0.000 2.783 55 S HA 0.247 4.592 4.470 -0.244 -0.022 0.205 55 S C 0.800 175.407 174.600 0.011 0.000 0.910 55 S CA 0.592 58.641 58.200 -0.252 0.000 0.861 55 S CB 1.139 63.946 63.200 -0.656 0.000 0.830 55 S HN 0.442 8.619 8.310 -0.222 0.000 0.630 56 S N -1.388 114.414 115.700 0.169 0.000 1.470 56 S HA -0.303 4.419 4.470 0.213 -0.124 0.246 56 S C -1.706 172.967 174.600 0.122 0.000 0.739 56 S CA 2.410 60.710 58.200 0.167 0.000 1.221 56 S CB -0.259 63.004 63.200 0.105 0.000 1.423 56 S HN 0.019 8.501 8.310 0.287 0.000 0.506 57 V N -0.722 119.230 119.914 0.065 0.000 2.891 57 V HA 0.291 4.560 4.120 0.057 -0.115 0.304 57 V C -1.412 174.680 176.094 -0.003 0.000 1.171 57 V CA -1.045 61.281 62.300 0.043 0.000 0.943 57 V CB 3.313 35.160 31.823 0.040 0.000 1.037 57 V HN -0.850 7.244 8.190 0.023 0.110 0.427 58 I N 3.826 124.401 120.570 0.009 0.000 2.894 58 I HA 0.246 4.383 4.170 -0.055 0.000 0.302 58 I C -1.910 174.196 176.117 -0.018 0.000 1.188 58 I CA -1.341 59.941 61.300 -0.029 0.000 1.014 58 I CB 4.072 42.037 38.000 -0.058 0.000 1.242 58 I HN 1.126 9.273 8.210 0.038 0.087 0.430 59 S N 3.929 119.604 115.700 -0.042 0.000 2.532 59 S HA 0.234 4.672 4.470 -0.053 0.000 0.299 59 S C -1.502 173.037 174.600 -0.101 0.000 1.105 59 S CA -0.999 57.167 58.200 -0.057 0.000 1.018 59 S CB 1.832 65.007 63.200 -0.041 0.000 1.021 59 S HN 0.146 8.426 8.310 -0.051 0.000 0.483 60 V N 1.489 121.297 119.914 -0.177 0.000 3.141 60 V HA 0.272 4.271 4.120 -0.201 0.000 0.312 60 V C -1.907 174.006 176.094 -0.301 0.000 1.157 60 V CA -2.644 59.479 62.300 -0.294 0.000 1.041 60 V CB 3.078 34.596 31.823 -0.508 0.000 1.071 60 V HN -0.213 7.747 8.190 -0.170 0.128 0.441 61 K N -0.399 119.827 120.400 -0.291 0.000 2.221 61 K HA 0.202 4.449 4.320 -0.121 0.000 0.258 61 K C -0.410 176.097 176.600 -0.156 0.000 0.944 61 K CA -0.895 55.291 56.287 -0.169 0.000 0.823 61 K CB 1.847 34.294 32.500 -0.088 0.000 1.113 61 K HN 0.166 8.228 8.250 -0.314 0.000 0.431 62 N N 3.717 122.389 118.700 -0.047 0.000 2.322 62 N HA -0.058 4.727 4.740 0.074 0.000 0.216 62 N C 0.746 176.308 175.510 0.086 0.000 1.144 62 N CA 0.621 53.694 53.050 0.038 0.000 0.830 62 N CB 0.261 38.773 38.487 0.042 0.000 1.034 62 N HN -0.049 8.312 8.380 -0.032 0.000 0.484 63 A N -0.071 122.794 122.820 0.075 0.000 2.084 63 A HA -0.217 4.210 4.320 0.065 -0.068 0.221 63 A C -0.536 177.130 177.584 0.138 0.000 1.161 63 A CA 1.740 53.832 52.037 0.091 0.000 0.653 63 A CB -0.219 18.828 19.000 0.078 0.000 0.802 63 A HN 0.282 8.337 8.150 0.031 0.113 0.457 64 S N -1.801 114.046 115.700 0.246 0.000 2.456 64 S HA 0.164 4.716 4.470 0.137 0.000 0.316 64 S C -0.206 174.516 174.600 0.203 0.000 1.089 64 S CA -0.870 57.470 58.200 0.232 0.000 1.101 64 S CB 2.188 65.553 63.200 0.275 0.000 0.995 64 S HN -0.286 8.167 8.310 0.317 0.048 0.468 65 S N 3.512 119.274 115.700 0.104 0.000 2.603 65 S HA -0.088 4.478 4.470 0.089 -0.042 0.229 65 S C 0.900 175.535 174.600 0.058 0.000 0.972 65 S CA 1.939 60.185 58.200 0.077 0.000 0.935 65 S CB -0.296 62.932 63.200 0.046 0.000 0.769 65 S HN 0.866 9.223 8.310 0.079 0.000 0.536 66 E N 0.259 120.480 120.200 0.035 0.000 2.501 66 E HA 0.094 4.445 4.350 0.002 0.000 0.201 66 E C -0.368 176.212 176.600 -0.034 0.000 1.016 66 E CA -0.622 55.764 56.400 -0.023 0.000 0.920 66 E CB 0.097 29.747 29.700 -0.083 0.000 1.023 66 E HN 0.125 8.412 8.360 0.042 0.099 0.474 67 Y N 1.496 121.828 120.300 0.053 0.000 2.930 67 Y HA -0.017 4.591 4.550 0.096 0.000 0.386 67 Y C -1.044 174.877 175.900 0.034 0.000 1.185 67 Y CA -0.202 57.943 58.100 0.075 0.000 1.922 67 Y CB -1.472 37.063 38.460 0.125 0.000 2.006 67 Y HN -0.658 7.695 8.280 0.227 0.064 0.431 68 S N 1.352 117.140 115.700 0.147 0.000 2.498 68 S HA 0.300 4.962 4.470 0.077 -0.146 0.324 68 S C -0.978 173.693 174.600 0.119 0.000 1.071 68 S CA -0.652 57.606 58.200 0.098 0.000 1.113 68 S CB 1.220 64.453 63.200 0.056 0.000 0.976 68 S HN -0.596 7.692 8.310 0.097 0.080 0.462 69 G N 4.248 113.135 108.800 0.144 0.000 2.660 69 G HA2 0.597 4.641 3.960 0.139 0.000 0.290 69 G HA3 0.597 4.793 3.960 0.261 -0.079 0.290 69 G C -2.670 172.347 174.900 0.194 0.000 1.432 69 G CA 0.297 45.509 45.100 0.186 0.000 0.807 69 G HN 0.262 8.621 8.290 0.115 0.000 0.485 70 T N 0.443 115.107 114.554 0.183 0.000 2.762 70 T HA 0.372 4.802 4.350 0.133 0.000 0.303 70 T C -0.664 174.161 174.700 0.209 0.000 0.977 70 T CA -0.634 61.558 62.100 0.153 0.000 0.961 70 T CB 0.490 69.407 68.868 0.081 0.000 0.944 70 T HN -0.282 8.056 8.240 0.162 0.000 0.481 71 Y N 6.490 126.771 120.300 -0.032 0.000 2.340 71 Y HA 0.041 4.550 4.550 -0.070 0.000 0.327 71 Y C -0.133 175.679 175.900 -0.146 0.000 1.321 71 Y CA 0.870 58.917 58.100 -0.088 0.000 1.433 71 Y CB 2.095 40.491 38.460 -0.107 0.000 1.373 71 Y HN -0.152 8.302 8.280 0.289 0.000 0.538 72 S N -3.075 112.524 115.700 -0.168 0.000 2.552 72 S HA 0.189 4.627 4.470 -0.179 -0.076 0.272 72 S C -2.286 172.088 174.600 -0.375 0.000 1.150 72 S CA -0.577 57.492 58.200 -0.219 0.000 0.849 72 S CB 1.947 65.055 63.200 -0.153 0.000 1.113 72 S HN 0.115 8.242 8.310 -0.306 0.000 0.458 73 c N 2.881 121.262 118.600 -0.366 0.000 2.563 73 c HA 0.297 4.540 4.570 -0.545 0.000 0.314 73 c C -2.159 171.823 174.090 -0.180 0.000 1.199 73 c CA -0.801 55.261 56.329 -0.445 0.000 1.564 73 c CB 3.801 45.943 42.510 -0.612 0.000 2.173 73 c HN 0.331 8.283 8.230 -0.265 0.119 0.485 74 T N 5.928 120.444 114.554 -0.064 0.000 2.881 74 T HA 0.356 4.700 4.350 -0.010 0.000 0.290 74 T C -1.680 173.090 174.700 0.116 0.000 1.000 74 T CA -1.572 60.536 62.100 0.014 0.000 0.978 74 T CB 1.339 70.213 68.868 0.010 0.000 0.997 74 T HN 0.130 8.352 8.240 -0.030 0.000 0.443 75 V N 4.112 124.085 119.914 0.099 0.000 2.789 75 V HA 0.298 4.578 4.120 0.267 0.000 0.311 75 V C -1.803 174.345 176.094 0.089 0.000 1.073 75 V CA -0.933 61.454 62.300 0.145 0.000 0.921 75 V CB 3.283 35.156 31.823 0.084 0.000 1.009 75 V HN 0.967 9.186 8.190 0.050 0.000 0.426 76 R N 3.819 124.380 120.500 0.103 0.000 2.545 76 R HA 0.304 4.671 4.340 0.045 0.000 0.289 76 R C -2.345 173.987 176.300 0.053 0.000 1.327 76 R CA -1.197 54.942 56.100 0.064 0.000 1.040 76 R CB 1.775 32.112 30.300 0.063 0.000 1.176 76 R HN 1.009 9.270 8.270 0.153 0.101 0.518 77 N N 2.556 121.274 118.700 0.030 0.000 2.258 77 N HA 0.273 5.029 4.740 0.026 0.000 0.299 77 N C 0.346 175.864 175.510 0.013 0.000 1.047 77 N CA -2.199 50.862 53.050 0.019 0.000 0.814 77 N CB 2.320 40.808 38.487 0.001 0.000 1.413 77 N HN -0.634 7.745 8.380 0.024 0.015 0.478 78 R N 3.177 123.685 120.500 0.013 0.000 2.154 78 R HA -0.351 3.995 4.340 0.011 0.000 0.248 78 R C 0.111 176.414 176.300 0.006 0.000 1.155 78 R CA 2.912 59.018 56.100 0.010 0.000 0.979 78 R CB -0.070 30.235 30.300 0.009 0.000 0.869 78 R HN 0.529 8.808 8.270 0.015 0.000 0.452 79 V N -7.486 112.430 119.914 0.003 0.000 2.615 79 V HA 0.171 4.291 4.120 0.000 0.000 0.308 79 V C -1.471 174.621 176.094 -0.003 0.000 1.257 79 V CA -0.928 61.372 62.300 -0.001 0.000 1.454 79 V CB -1.826 29.995 31.823 -0.003 0.000 1.537 79 V HN -0.389 7.773 8.190 0.003 0.030 0.566 80 G N 1.115 109.915 108.800 -0.000 0.000 2.720 80 G HA2 -0.099 3.860 3.960 -0.001 0.000 0.207 80 G HA3 -0.099 4.128 3.960 -0.006 -0.271 0.207 80 G C -1.465 173.437 174.900 0.003 0.000 1.068 80 G CA -0.333 44.766 45.100 -0.002 0.000 1.077 80 G HN -0.530 7.700 8.290 0.003 0.062 0.597 81 S N -0.111 115.594 115.700 0.008 0.000 2.404 81 S HA 0.174 4.803 4.470 0.021 -0.147 0.309 81 S C -1.218 173.389 174.600 0.012 0.000 1.076 81 S CA -0.969 57.240 58.200 0.015 0.000 1.095 81 S CB 1.107 64.318 63.200 0.019 0.000 0.972 81 S HN -0.279 8.035 8.310 0.007 0.000 0.484 82 D N 4.939 125.346 120.400 0.012 0.000 2.825 82 D HA 0.315 4.957 4.640 0.004 0.000 0.327 82 D C -1.687 174.614 176.300 0.002 0.000 1.277 82 D CA -0.593 53.410 54.000 0.004 0.000 0.950 82 D CB 3.006 43.805 40.800 -0.002 0.000 1.438 82 D HN 0.232 8.612 8.370 0.017 0.000 0.526 83 Q N -1.040 118.753 119.800 -0.011 0.000 2.852 83 Q HA 0.301 4.693 4.340 -0.023 -0.066 0.262 83 Q C -1.049 174.925 176.000 -0.043 0.000 1.051 83 Q CA -0.969 54.818 55.803 -0.026 0.000 0.894 83 Q CB 3.460 32.182 28.738 -0.028 0.000 1.381 83 Q HN 0.203 8.466 8.270 -0.011 0.000 0.501 84 c N -2.111 116.446 118.600 -0.072 0.000 3.311 84 c HA 0.331 4.864 4.570 -0.061 0.000 0.325 84 c C -1.837 172.191 174.090 -0.103 0.000 1.352 84 c CA -0.319 55.956 56.329 -0.089 0.000 1.308 84 c CB 3.497 45.931 42.510 -0.128 0.000 1.619 84 c HN 0.488 8.670 8.230 -0.080 0.000 0.469 85 L N 1.558 122.730 121.223 -0.086 0.000 2.343 85 L HA 0.292 4.585 4.340 -0.079 0.000 0.278 85 L C -1.697 175.127 176.870 -0.076 0.000 0.996 85 L CA -0.737 54.060 54.840 -0.071 0.000 0.831 85 L CB 1.367 43.404 42.059 -0.037 0.000 1.232 85 L HN 0.140 8.327 8.230 -0.072 0.000 0.413 86 L N 2.804 123.978 121.223 -0.082 0.000 2.333 86 L HA 0.473 4.768 4.340 -0.074 0.000 0.269 86 L C -1.637 175.242 176.870 0.015 0.000 1.010 86 L CA -1.659 53.140 54.840 -0.069 0.000 0.818 86 L CB 3.783 45.746 42.059 -0.159 0.000 1.306 86 L HN -0.195 7.898 8.230 -0.079 0.090 0.430 87 R N 0.393 120.881 120.500 -0.020 0.000 2.651 87 R HA 0.292 4.659 4.340 0.045 0.000 0.278 87 R C -2.117 174.122 176.300 -0.103 0.000 1.010 87 R CA -1.114 54.977 56.100 -0.015 0.000 0.896 87 R CB 3.143 33.441 30.300 -0.003 0.000 1.211 87 R HN 0.034 8.272 8.270 -0.052 0.000 0.456 88 L N 2.637 123.784 121.223 -0.127 0.000 2.422 88 L HA 0.325 4.548 4.340 -0.195 0.000 0.264 88 L C -2.798 173.993 176.870 -0.130 0.000 0.984 88 L CA -0.688 54.027 54.840 -0.207 0.000 0.819 88 L CB 4.821 46.650 42.059 -0.382 0.000 1.330 88 L HN 0.060 8.263 8.230 -0.045 0.000 0.410 89 N N 1.987 120.590 118.700 -0.163 0.000 2.454 89 N HA 0.231 5.039 4.740 -0.029 -0.086 0.291 89 N C -2.286 173.173 175.510 -0.084 0.000 1.079 89 N CA -0.618 52.386 53.050 -0.077 0.000 0.893 89 N CB 2.770 41.238 38.487 -0.032 0.000 1.512 89 N HN 0.340 8.590 8.380 -0.216 0.000 0.497 90 V N 4.594 124.505 119.914 -0.005 0.000 2.525 90 V HA 0.179 4.377 4.120 0.009 -0.073 0.299 90 V C -1.387 174.747 176.094 0.065 0.000 1.034 90 V CA -1.298 61.026 62.300 0.041 0.000 0.863 90 V CB 1.894 33.795 31.823 0.130 0.000 0.999 90 V HN 0.133 8.255 8.190 0.040 0.092 0.423 91 V N 1.073 121.014 119.914 0.044 0.000 3.103 91 V HA 0.802 5.128 4.120 0.045 -0.179 0.311 91 V C -2.493 173.621 176.094 0.034 0.000 1.322 91 V CA -4.707 57.616 62.300 0.038 0.000 1.063 91 V CB 2.895 34.733 31.823 0.026 0.000 1.090 91 V HN -0.224 7.929 8.190 0.034 0.058 0.462 92 P HA 0.485 4.921 4.420 0.027 0.000 0.286 92 P C -2.104 175.208 177.300 0.018 0.000 1.261 92 P CA -2.536 60.578 63.100 0.023 0.000 0.821 92 P CB -0.147 31.565 31.700 0.020 0.000 1.013 93 P HA 0.065 4.493 4.420 0.013 0.000 0.270 93 P C -0.577 176.730 177.300 0.012 0.000 1.242 93 P CA -0.227 62.881 63.100 0.014 0.000 0.768 93 P CB 0.641 32.349 31.700 0.014 0.000 0.820 94 S N 5.188 120.894 115.700 0.010 0.000 2.498 94 S HA -0.053 4.422 4.470 0.009 0.000 0.314 94 S C -0.593 174.012 174.600 0.008 0.000 1.141 94 S CA -0.008 58.197 58.200 0.009 0.000 1.087 94 S CB 0.042 63.247 63.200 0.008 0.000 1.178 94 S HN 0.161 8.478 8.310 0.010 0.000 0.533 95 N N 5.179 123.884 118.700 0.008 0.000 2.508 95 N HA 0.002 4.746 4.740 0.007 0.000 0.264 95 N C -0.627 174.887 175.510 0.006 0.000 1.216 95 N CA 0.396 53.450 53.050 0.007 0.000 0.943 95 N CB 0.793 39.284 38.487 0.007 0.000 1.113 95 N HN 0.041 8.425 8.380 0.008 0.000 0.447 96 K N 0.000 120.403 120.400 0.005 0.000 2.780 96 K HA 0.000 4.323 4.320 0.004 0.000 0.191 96 K CA 0.000 56.290 56.287 0.004 0.000 0.838 96 K CB 0.000 32.502 32.500 0.004 0.000 1.064 96 K HN 0.000 8.253 8.250 0.005 0.000 0.543