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 2z4d_1_A DATA FIRST_RESID 6 DATA SEQUENCE TVIKFRAGVC EYNEDSRLCT PIPVQGEIEI KPNEEEELGF WDFEWRPTEK DATA SEQUENCE PVGRELDPIS LILIPGETMW VPIKSSKSGR IFALVFSSNE RYFFWL 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 6 T HA 0.000 4.387 4.350 0.062 0.000 0.228 6 T C 0.000 174.762 174.700 0.103 0.000 1.109 6 T CA 0.000 62.149 62.100 0.082 0.000 1.349 6 T CB 0.000 68.927 68.868 0.099 0.000 0.612 7 V N 7.141 127.103 119.914 0.081 0.000 2.302 7 V HA 0.151 4.560 4.120 0.118 -0.218 0.244 7 V C -1.334 174.806 176.094 0.078 0.000 1.160 7 V CA -0.843 61.510 62.300 0.088 0.000 1.127 7 V CB -0.395 31.465 31.823 0.062 0.000 1.253 7 V HN 0.187 8.413 8.190 0.061 0.000 0.496 8 I N 8.656 129.285 120.570 0.099 0.000 3.138 8 I HA -0.038 4.179 4.170 0.077 0.000 0.288 8 I C -0.369 175.798 176.117 0.085 0.000 1.148 8 I CA -0.964 60.394 61.300 0.097 0.000 1.315 8 I CB 1.326 39.407 38.000 0.134 0.000 1.426 8 I HN -0.195 8.093 8.210 0.130 0.000 0.615 9 K N 1.062 121.525 120.400 0.104 0.000 2.371 9 K HA 0.421 4.917 4.320 0.020 -0.164 0.251 9 K C -0.977 175.717 176.600 0.158 0.000 0.934 9 K CA -1.089 55.234 56.287 0.060 0.000 0.798 9 K CB 3.063 35.547 32.500 -0.026 0.000 1.204 9 K HN -0.106 8.205 8.250 0.101 0.000 0.427 10 F N 1.572 121.381 119.950 -0.234 0.000 2.814 10 F HA 0.360 4.777 4.527 -0.184 0.000 0.353 10 F C -1.580 174.100 175.800 -0.200 0.000 1.177 10 F CA -1.515 56.348 58.000 -0.229 0.000 1.036 10 F CB 4.923 43.725 39.000 -0.330 0.000 1.455 10 F HN 0.828 9.030 8.300 0.043 0.123 0.520 11 R N -0.577 119.901 120.500 -0.036 0.000 2.451 11 R HA 0.225 4.514 4.340 -0.085 0.000 0.307 11 R C -1.740 174.562 176.300 0.003 0.000 0.965 11 R CA -0.852 55.210 56.100 -0.062 0.000 0.865 11 R CB 1.205 31.433 30.300 -0.120 0.000 1.174 11 R HN 0.319 8.574 8.270 -0.025 0.000 0.455 12 A N 4.222 127.070 122.820 0.046 0.000 3.136 12 A HA 0.756 5.076 4.320 -0.000 0.000 0.299 12 A C -2.209 175.489 177.584 0.190 0.000 1.197 12 A CA -1.007 51.083 52.037 0.088 0.000 0.640 12 A CB 2.956 22.047 19.000 0.151 0.000 1.440 12 A HN 0.236 8.412 8.150 0.043 0.000 0.614 13 G N -3.772 105.177 108.800 0.247 0.000 2.694 13 G HA2 0.664 5.215 3.960 0.720 0.000 0.290 13 G HA3 0.664 4.804 3.960 0.225 -0.045 0.290 13 G C -1.762 173.592 174.900 0.756 0.000 1.386 13 G CA -0.221 45.192 45.100 0.522 0.000 0.872 13 G HN -0.457 7.970 8.290 0.229 0.000 0.475 14 V N -0.631 119.652 119.914 0.615 0.000 5.444 14 V HA 0.391 4.977 4.120 0.638 -0.082 0.274 14 V C -0.364 175.900 176.094 0.283 0.000 1.471 14 V CA -1.810 60.699 62.300 0.349 0.000 0.701 14 V CB 2.429 34.109 31.823 -0.237 0.000 1.362 14 V HN 0.356 8.926 8.190 0.632 0.000 0.406 15 C N -0.963 118.370 119.300 0.055 0.000 2.968 15 C HA 0.179 4.633 4.460 -0.202 -0.115 0.389 15 C C -1.431 173.487 174.990 -0.120 0.000 1.068 15 C CA -0.601 58.370 59.018 -0.079 0.000 1.272 15 C CB 1.196 28.946 27.740 0.016 0.000 1.711 15 C HN 0.015 8.251 8.230 0.010 0.000 0.501 16 E N 4.478 124.593 120.200 -0.142 0.000 2.371 16 E HA 0.055 4.366 4.350 -0.065 0.000 0.257 16 E C -1.824 174.722 176.600 -0.090 0.000 1.134 16 E CA -0.191 56.151 56.400 -0.097 0.000 0.919 16 E CB 2.718 32.360 29.700 -0.097 0.000 1.025 16 E HN 0.128 8.379 8.360 -0.181 0.000 0.438 17 Y N 0.889 121.070 120.300 -0.198 0.000 2.462 17 Y HA 0.720 5.341 4.550 -0.249 -0.221 0.346 17 Y C -1.621 174.185 175.900 -0.156 0.000 0.976 17 Y CA -1.870 56.100 58.100 -0.216 0.000 1.044 17 Y CB 3.589 41.903 38.460 -0.243 0.000 1.230 17 Y HN 0.022 8.344 8.280 0.071 0.000 0.455 18 N N 5.081 123.140 118.700 -1.067 0.000 2.417 18 N HA 0.276 4.686 4.740 -0.549 0.000 0.274 18 N C -0.302 174.520 175.510 -1.148 0.000 0.987 18 N CA -1.155 51.397 53.050 -0.830 0.000 0.912 18 N CB 2.601 40.813 38.487 -0.458 0.000 1.177 18 N HN -0.035 7.772 8.380 -0.955 0.000 0.490 19 E N 5.833 125.624 120.200 -0.682 0.000 2.285 19 E HA -0.160 4.057 4.350 -0.222 0.000 0.194 19 E C 0.257 176.745 176.600 -0.187 0.000 0.997 19 E CA 2.317 58.545 56.400 -0.285 0.000 0.845 19 E CB -0.645 29.058 29.700 0.005 0.000 0.782 19 E HN 0.644 8.746 8.360 -0.429 0.000 0.491 20 D N -2.820 117.462 120.400 -0.197 0.000 2.178 20 D HA -0.129 4.458 4.640 -0.090 0.000 0.202 20 D C 1.153 177.373 176.300 -0.134 0.000 0.974 20 D CA 2.472 56.395 54.000 -0.129 0.000 0.841 20 D CB -0.057 40.672 40.800 -0.119 0.000 0.953 20 D HN 0.185 8.386 8.370 -0.236 0.028 0.478 21 S N -3.493 112.092 115.700 -0.192 0.000 2.666 21 S HA 0.138 4.541 4.470 -0.111 0.000 0.239 21 S C -0.858 173.639 174.600 -0.172 0.000 1.031 21 S CA -0.219 57.887 58.200 -0.157 0.000 1.015 21 S CB 1.448 64.554 63.200 -0.157 0.000 0.981 21 S HN -0.780 7.458 8.310 -0.272 -0.091 0.547 22 R N -0.756 119.591 120.500 -0.255 0.000 3.205 22 R HA -0.380 3.911 4.340 -0.168 -0.051 0.249 22 R C -1.505 174.712 176.300 -0.138 0.000 0.937 22 R CA 0.978 56.989 56.100 -0.148 0.000 0.641 22 R CB -2.777 27.524 30.300 0.002 0.000 1.114 22 R HN -0.027 7.853 8.270 -0.344 0.183 0.451 23 L N -6.306 114.745 121.223 -0.287 0.000 2.309 23 L HA 0.564 4.827 4.340 -0.129 0.000 0.261 23 L C -2.021 174.723 176.870 -0.210 0.000 1.021 23 L CA -1.434 53.290 54.840 -0.194 0.000 0.823 23 L CB 3.783 45.728 42.059 -0.191 0.000 1.366 23 L HN -0.569 7.347 8.230 -0.522 0.000 0.423 24 C N 2.145 121.313 119.300 -0.220 0.000 2.409 24 C HA 0.741 5.226 4.460 -0.254 -0.178 0.297 24 C C -0.034 174.808 174.990 -0.246 0.000 1.083 24 C CA -1.571 57.267 59.018 -0.300 0.000 1.515 24 C CB -1.185 26.192 27.740 -0.604 0.000 1.869 24 C HN 0.476 8.591 8.230 -0.192 0.000 0.413 25 T N 4.634 119.046 114.554 -0.237 0.000 2.912 25 T HA 0.422 4.634 4.350 -0.229 0.000 0.280 25 T C -2.431 172.046 174.700 -0.370 0.000 0.989 25 T CA -2.532 59.412 62.100 -0.261 0.000 0.995 25 T CB 0.163 68.889 68.868 -0.237 0.000 1.077 25 T HN -0.138 7.962 8.240 -0.233 0.000 0.531 26 P HA -0.017 3.778 4.420 -1.043 0.000 0.275 26 P C -0.841 175.956 177.300 -0.838 0.000 1.227 26 P CA -0.491 61.897 63.100 -1.187 0.000 0.781 26 P CB 0.762 31.089 31.700 -2.287 0.000 0.906 27 I N -0.294 119.952 120.570 -0.540 0.000 2.519 27 I HA 0.094 4.179 4.170 -0.140 0.000 0.287 27 I C -0.205 175.964 176.117 0.086 0.000 1.047 27 I CA -2.378 58.852 61.300 -0.115 0.000 1.381 27 I CB -0.430 37.601 38.000 0.052 0.000 1.417 27 I HN -0.275 7.612 8.210 -0.537 0.000 0.540 28 P HA -0.100 4.461 4.420 0.234 0.000 0.226 28 P C -1.192 176.278 177.300 0.283 0.000 1.153 28 P CA 1.010 64.224 63.100 0.190 0.000 0.777 28 P CB 0.117 31.878 31.700 0.101 0.000 0.794 29 V N -0.850 119.241 119.914 0.295 0.000 2.583 29 V HA -0.122 4.152 4.120 0.256 0.000 0.287 29 V C 0.452 176.816 176.094 0.451 0.000 1.051 29 V CA -0.956 61.543 62.300 0.332 0.000 1.010 29 V CB 0.352 32.385 31.823 0.349 0.000 0.988 29 V HN -0.666 7.630 8.190 0.253 0.046 0.478 30 Q N 6.140 126.141 119.800 0.334 0.000 2.134 30 Q HA -0.202 4.338 4.340 0.334 0.000 0.195 30 Q C 0.770 176.957 176.000 0.312 0.000 0.958 30 Q CA 1.665 57.641 55.803 0.288 0.000 0.840 30 Q CB 1.630 30.437 28.738 0.115 0.000 0.918 30 Q HN -0.013 8.401 8.270 0.240 0.000 0.467 31 G N -3.538 105.317 108.800 0.092 0.000 2.668 31 G HA2 -0.382 3.346 3.960 -0.443 0.000 0.266 31 G HA3 -0.382 3.046 3.960 -0.913 -0.016 0.266 31 G C -1.595 173.025 174.900 -0.468 0.000 1.328 31 G CA -0.018 44.825 45.100 -0.427 0.000 0.911 31 G HN -0.217 8.127 8.290 0.089 0.000 0.567 32 E N -2.420 117.266 120.200 -0.855 0.000 2.412 32 E HA 0.236 4.429 4.350 -0.261 0.000 0.279 32 E C -2.133 174.174 176.600 -0.488 0.000 0.984 32 E CA -1.378 54.744 56.400 -0.463 0.000 0.788 32 E CB 3.833 33.352 29.700 -0.303 0.000 1.277 32 E HN -0.180 7.333 8.360 -1.411 0.000 0.455 33 I N 0.108 120.550 120.570 -0.213 0.000 2.947 33 I HA 0.287 4.488 4.170 -0.076 -0.077 0.314 33 I C -1.295 174.732 176.117 -0.150 0.000 1.028 33 I CA -1.872 59.340 61.300 -0.146 0.000 1.077 33 I CB 3.732 41.616 38.000 -0.194 0.000 1.274 33 I HN 0.095 8.117 8.210 -0.141 0.104 0.485 34 E N 2.050 122.180 120.200 -0.118 0.000 2.255 34 E HA 0.511 4.988 4.350 -0.050 -0.157 0.256 34 E C -0.900 175.691 176.600 -0.014 0.000 0.887 34 E CA -1.541 54.827 56.400 -0.053 0.000 0.782 34 E CB 2.561 32.267 29.700 0.011 0.000 1.214 34 E HN 0.344 8.681 8.360 -0.065 -0.016 0.417 35 I N 6.479 127.008 120.570 -0.069 0.000 2.598 35 I HA -0.210 4.222 4.170 0.436 0.000 0.284 35 I C -1.181 175.120 176.117 0.306 0.000 1.140 35 I CA 0.628 62.025 61.300 0.162 0.000 1.420 35 I CB -0.076 37.917 38.000 -0.012 0.000 1.387 35 I HN 0.588 8.645 8.210 -0.084 0.103 0.553 36 K N 6.593 127.248 120.400 0.425 0.000 2.422 36 K HA 0.567 5.016 4.320 0.215 0.000 0.251 36 K C -2.570 174.163 176.600 0.222 0.000 0.933 36 K CA -3.016 53.428 56.287 0.262 0.000 0.798 36 K CB 3.014 35.620 32.500 0.177 0.000 1.238 36 K HN 0.020 8.627 8.250 0.595 0.000 0.428 37 P HA 0.065 4.261 4.420 -0.374 0.000 0.214 37 P C -1.621 175.586 177.300 -0.156 0.000 1.807 37 P CA -1.454 61.568 63.100 -0.130 0.000 0.921 37 P CB -1.584 30.076 31.700 -0.068 0.000 1.835 38 N N -1.927 116.708 118.700 -0.108 0.000 5.488 38 N HA -0.484 4.431 4.740 -0.067 -0.216 0.373 38 N C 1.503 176.968 175.510 -0.075 0.000 1.258 38 N CA 0.911 53.897 53.050 -0.107 0.000 2.561 38 N CB 0.020 38.385 38.487 -0.204 0.000 0.565 38 N HN -0.331 7.930 8.380 -0.052 0.087 0.714 39 E N 0.635 120.791 120.200 -0.073 0.000 2.118 39 E HA -0.160 4.172 4.350 -0.030 0.000 0.195 39 E C 0.245 176.811 176.600 -0.057 0.000 0.992 39 E CA 2.483 58.852 56.400 -0.052 0.000 0.804 39 E CB 0.049 29.715 29.700 -0.056 0.000 0.741 39 E HN 0.591 8.898 8.360 -0.087 0.000 0.458 40 E N -2.620 117.530 120.200 -0.083 0.000 3.586 40 E HA 0.136 4.451 4.350 -0.058 0.000 0.175 40 E C -1.921 174.618 176.600 -0.101 0.000 0.980 40 E CA -0.985 55.369 56.400 -0.076 0.000 1.391 40 E CB 0.873 30.531 29.700 -0.069 0.000 1.101 40 E HN -0.667 7.617 8.360 -0.109 0.011 0.440 41 E N -2.326 117.797 120.200 -0.128 0.000 2.297 41 E HA -0.338 3.979 4.350 -0.208 -0.092 0.228 41 E C -0.796 175.700 176.600 -0.174 0.000 1.213 41 E CA 1.701 58.004 56.400 -0.162 0.000 0.712 41 E CB -2.129 27.501 29.700 -0.116 0.000 1.202 41 E HN -0.212 8.073 8.360 -0.125 0.000 0.376 42 E N -2.652 117.421 120.200 -0.211 0.000 2.206 42 E HA 0.025 4.272 4.350 -0.171 0.000 0.195 42 E C 0.812 177.224 176.600 -0.313 0.000 0.935 42 E CA 1.529 57.798 56.400 -0.219 0.000 0.875 42 E CB 0.943 30.522 29.700 -0.202 0.000 0.841 42 E HN -0.180 8.294 8.360 -0.225 -0.249 0.477 43 L N -4.284 116.653 121.223 -0.478 0.000 2.664 43 L HA 0.238 4.210 4.340 -0.614 0.000 0.233 43 L C 0.115 176.636 176.870 -0.582 0.000 1.113 43 L CA -0.536 53.818 54.840 -0.809 0.000 0.896 43 L CB 0.652 41.719 42.059 -1.654 0.000 1.163 43 L HN -0.573 7.685 8.230 -0.448 -0.297 0.497 44 G N -1.207 107.362 108.800 -0.385 0.000 2.225 44 G HA2 -0.355 3.322 3.960 -0.471 0.000 0.267 44 G HA3 -0.355 3.448 3.960 -0.261 0.000 0.267 44 G C -0.225 174.509 174.900 -0.277 0.000 1.024 44 G CA 0.797 45.685 45.100 -0.354 0.000 0.784 44 G HN -0.154 7.863 8.290 -0.377 0.047 0.507 45 F N -0.885 118.790 119.950 -0.459 0.000 2.424 45 F HA 0.067 4.379 4.527 -0.357 0.000 0.356 45 F C 0.297 175.836 175.800 -0.433 0.000 1.110 45 F CA -2.868 54.896 58.000 -0.394 0.000 1.161 45 F CB -0.237 38.623 39.000 -0.232 0.000 1.115 45 F HN -0.693 7.456 8.300 -0.207 0.027 0.507 46 W N 5.236 126.506 121.300 -0.049 0.000 1.839 46 W HA -0.028 4.875 4.660 0.001 -0.242 0.489 46 W C 0.349 176.701 176.519 -0.279 0.000 0.789 46 W CA -1.693 55.562 57.345 -0.149 0.000 1.900 46 W CB -1.380 27.905 29.460 -0.291 0.000 1.773 46 W HN 0.372 8.422 8.180 -0.218 0.000 0.251 47 D N 1.982 122.432 120.400 0.084 0.000 2.520 47 D HA -0.118 4.634 4.640 -0.023 -0.126 0.243 47 D C -0.860 175.638 176.300 0.330 0.000 1.160 47 D CA 2.030 56.079 54.000 0.082 0.000 0.877 47 D CB 0.611 41.462 40.800 0.084 0.000 1.150 47 D HN -0.057 8.326 8.370 0.076 0.032 0.494 48 F N 4.917 124.859 119.950 -0.014 0.000 2.308 48 F HA 0.441 5.216 4.527 -0.013 -0.256 0.370 48 F C -0.144 175.642 175.800 -0.024 0.000 1.100 48 F CA -3.875 54.100 58.000 -0.041 0.000 1.108 48 F CB 0.376 39.299 39.000 -0.129 0.000 1.293 48 F HN 0.848 9.089 8.300 0.098 0.117 0.478 49 E N 5.493 125.803 120.200 0.183 0.000 2.152 49 E HA 0.041 4.590 4.350 0.146 -0.111 0.285 49 E C -1.203 175.486 176.600 0.149 0.000 1.043 49 E CA -0.686 55.798 56.400 0.139 0.000 0.839 49 E CB 1.446 31.203 29.700 0.096 0.000 1.069 49 E HN 0.121 8.493 8.360 0.179 0.096 0.399 50 W N 8.323 129.628 121.300 0.009 0.000 2.298 50 W HA 0.544 5.451 4.660 -0.008 -0.251 0.358 50 W C -1.308 175.238 176.519 0.045 0.000 1.241 50 W CA -0.239 57.118 57.345 0.019 0.000 1.385 50 W CB 3.260 32.749 29.460 0.048 0.000 1.225 50 W HN 0.875 9.148 8.180 0.359 0.122 0.654 51 R N -0.446 119.647 120.500 -0.678 0.000 2.833 51 R HA 0.212 4.816 4.340 0.072 -0.221 0.259 51 R C -2.648 173.079 176.300 -0.955 0.000 1.047 51 R CA -1.444 54.388 56.100 -0.448 0.000 0.916 51 R CB 1.060 31.241 30.300 -0.197 0.000 1.259 51 R HN -0.004 7.083 8.270 -1.972 0.000 0.482 52 P HA 0.069 4.280 4.420 -0.349 0.000 0.249 52 P C -1.404 175.781 177.300 -0.192 0.000 1.737 52 P CA 0.300 63.255 63.100 -0.242 0.000 1.128 52 P CB -1.338 30.403 31.700 0.068 0.000 1.942 53 T N 1.353 115.742 114.554 -0.277 0.000 3.084 53 T HA 0.045 4.327 4.350 -0.113 0.000 0.270 53 T C -0.729 173.890 174.700 -0.135 0.000 1.008 53 T CA -0.886 61.113 62.100 -0.169 0.000 0.900 53 T CB 0.616 69.371 68.868 -0.189 0.000 1.084 53 T HN 0.219 8.165 8.240 -0.439 0.031 0.538 54 E N 0.472 120.594 120.200 -0.130 0.000 2.518 54 E HA 0.131 4.437 4.350 -0.072 0.000 0.241 54 E C -0.576 176.012 176.600 -0.020 0.000 0.899 54 E CA -1.243 55.113 56.400 -0.074 0.000 0.888 54 E CB 2.130 31.783 29.700 -0.079 0.000 1.426 54 E HN -0.340 7.858 8.360 -0.162 0.065 0.401 55 K N 0.914 121.316 120.400 0.004 0.000 2.310 55 K HA 0.372 4.705 4.320 0.022 0.000 0.290 55 K C -0.950 175.689 176.600 0.065 0.000 1.077 55 K CA -1.499 54.805 56.287 0.028 0.000 0.922 55 K CB -0.763 31.751 32.500 0.023 0.000 1.057 55 K HN 0.229 8.477 8.250 -0.004 0.000 0.479 56 P HA 0.155 4.664 4.420 0.149 0.000 0.307 56 P C -1.479 175.880 177.300 0.098 0.000 1.306 56 P CA -0.691 62.476 63.100 0.111 0.000 0.742 56 P CB 0.677 32.441 31.700 0.107 0.000 1.349 57 V N -1.316 118.658 119.914 0.101 0.000 2.965 57 V HA 0.193 4.354 4.120 0.069 0.000 0.403 57 V C 0.083 176.217 176.094 0.067 0.000 1.393 57 V CA -0.805 61.544 62.300 0.081 0.000 1.554 57 V CB -0.044 31.836 31.823 0.096 0.000 1.360 57 V HN 0.239 8.497 8.190 0.114 0.000 0.657 58 G N 0.074 108.911 108.800 0.061 0.000 2.157 58 G HA2 -0.294 3.693 3.960 0.045 0.000 0.248 58 G HA3 -0.294 3.691 3.960 0.042 0.000 0.248 58 G C -0.344 174.589 174.900 0.055 0.000 0.979 58 G CA 0.117 45.247 45.100 0.050 0.000 0.650 58 G HN -0.008 8.320 8.290 0.064 0.000 0.529 59 R N 0.307 120.851 120.500 0.074 0.000 2.358 59 R HA 0.194 4.571 4.340 0.062 0.000 0.309 59 R C -1.390 174.975 176.300 0.108 0.000 1.026 59 R CA -1.227 54.922 56.100 0.080 0.000 0.909 59 R CB 0.671 31.021 30.300 0.084 0.000 1.153 59 R HN -0.189 8.075 8.270 0.086 0.058 0.515 60 E N 3.529 123.785 120.200 0.095 0.000 2.299 60 E HA -0.088 4.335 4.350 0.122 0.000 0.272 60 E C -1.043 175.643 176.600 0.143 0.000 1.043 60 E CA 0.408 56.876 56.400 0.112 0.000 0.895 60 E CB 0.304 30.053 29.700 0.083 0.000 1.011 60 E HN 0.182 8.587 8.360 0.075 0.000 0.432 61 L N 6.044 127.395 121.223 0.213 0.000 2.422 61 L HA 0.489 4.940 4.340 0.186 0.000 0.263 61 L C -0.554 176.502 176.870 0.309 0.000 1.110 61 L CA -1.236 53.768 54.840 0.273 0.000 1.065 61 L CB 2.019 44.342 42.059 0.440 0.000 1.701 61 L HN 0.015 8.381 8.230 0.227 0.000 0.548 62 D N -2.776 117.878 120.400 0.422 0.000 2.665 62 D HA 0.251 5.054 4.640 0.272 0.000 0.287 62 D C -2.738 173.867 176.300 0.508 0.000 1.266 62 D CA -1.335 52.876 54.000 0.350 0.000 0.830 62 D CB 1.842 42.772 40.800 0.215 0.000 1.356 62 D HN -0.153 8.496 8.370 0.465 0.000 0.437 63 P HA 0.026 4.924 4.420 0.431 -0.219 0.267 63 P C -1.477 176.037 177.300 0.357 0.000 1.205 63 P CA -0.038 63.271 63.100 0.348 0.000 0.765 63 P CB 0.519 32.325 31.700 0.177 0.000 0.828 64 I N 4.938 125.772 120.570 0.441 0.000 2.439 64 I HA 0.184 4.496 4.170 0.237 0.000 0.283 64 I C -0.914 175.317 176.117 0.191 0.000 1.023 64 I CA -1.105 60.369 61.300 0.289 0.000 1.100 64 I CB 2.816 40.974 38.000 0.264 0.000 1.238 64 I HN -0.060 8.382 8.210 0.618 0.139 0.445 65 S N 7.286 123.037 115.700 0.085 0.000 2.481 65 S HA -0.040 4.469 4.470 0.065 0.000 0.282 65 S C -0.347 174.173 174.600 -0.132 0.000 1.243 65 S CA 0.455 58.661 58.200 0.011 0.000 1.078 65 S CB -0.006 63.193 63.200 -0.001 0.000 0.916 65 S HN 0.273 8.639 8.310 0.094 0.000 0.495 66 L N 5.561 126.740 121.223 -0.074 0.000 2.331 66 L HA 0.363 4.518 4.340 -0.308 0.000 0.275 66 L C -0.932 175.852 176.870 -0.144 0.000 1.022 66 L CA -1.258 53.487 54.840 -0.158 0.000 0.812 66 L CB 2.180 44.137 42.059 -0.169 0.000 1.257 66 L HN 0.706 8.831 8.230 0.031 0.123 0.435 67 I N -0.031 120.421 120.570 -0.197 0.000 2.846 67 I HA 0.200 4.256 4.170 -0.190 0.000 0.307 67 I C -1.271 174.643 176.117 -0.338 0.000 1.053 67 I CA -1.201 59.965 61.300 -0.224 0.000 1.050 67 I CB 2.819 40.709 38.000 -0.183 0.000 1.239 67 I HN 0.160 8.251 8.210 -0.198 0.000 0.439 68 L N 3.643 124.617 121.223 -0.415 0.000 2.442 68 L HA 0.346 4.349 4.340 -0.562 0.000 0.261 68 L C -1.751 174.825 176.870 -0.491 0.000 1.000 68 L CA -0.618 53.948 54.840 -0.457 0.000 0.882 68 L CB 0.793 42.612 42.059 -0.399 0.000 1.207 68 L HN 0.229 8.235 8.230 -0.372 0.000 0.443 69 I N 1.163 121.451 120.570 -0.470 0.000 2.476 69 I HA 0.468 4.225 4.170 -0.689 0.000 0.281 69 I C -1.397 174.652 176.117 -0.114 0.000 1.040 69 I CA -2.643 58.352 61.300 -0.510 0.000 1.094 69 I CB 2.930 40.539 38.000 -0.653 0.000 1.219 69 I HN -0.264 7.684 8.210 -0.435 0.000 0.450 70 P HA 0.096 4.717 4.420 0.336 0.000 0.237 70 P C -0.073 177.285 177.300 0.096 0.000 1.178 70 P CA 0.730 63.939 63.100 0.182 0.000 0.766 70 P CB 0.427 32.220 31.700 0.154 0.000 0.876 71 G N -3.896 104.932 108.800 0.047 0.000 3.159 71 G HA2 0.062 4.067 3.960 0.074 0.000 0.232 71 G HA3 0.062 4.070 3.960 0.079 0.000 0.232 71 G C -0.748 174.209 174.900 0.095 0.000 1.116 71 G CA -0.065 45.079 45.100 0.072 0.000 0.767 71 G HN 0.253 8.466 8.290 -0.016 0.067 0.547 72 E N -0.035 120.220 120.200 0.093 0.000 3.596 72 E HA 0.270 4.758 4.350 0.230 0.000 0.188 72 E C -0.015 176.718 176.600 0.221 0.000 1.232 72 E CA 0.321 56.847 56.400 0.211 0.000 1.460 72 E CB 2.191 32.029 29.700 0.228 0.000 1.513 72 E HN -0.383 7.833 8.360 0.040 0.169 0.530 73 T N 2.214 116.854 114.554 0.144 0.000 2.814 73 T HA 0.030 4.603 4.350 0.174 -0.118 0.297 73 T C 0.029 174.738 174.700 0.014 0.000 0.956 73 T CA 0.177 62.327 62.100 0.083 0.000 1.123 73 T CB 0.160 68.999 68.868 -0.048 0.000 0.902 73 T HN -0.444 7.821 8.240 0.042 0.000 0.528 74 M N 4.729 124.338 119.600 0.016 0.000 2.228 74 M HA 0.042 4.586 4.480 0.107 0.000 0.351 74 M C -0.548 175.783 176.300 0.051 0.000 1.233 74 M CA 0.844 56.177 55.300 0.055 0.000 1.129 74 M CB 1.755 34.371 32.600 0.028 0.000 1.604 74 M HN 0.425 8.721 8.290 0.011 0.000 0.457 75 W N 5.399 126.704 121.300 0.008 0.000 2.335 75 W HA 0.115 4.895 4.660 0.033 -0.100 0.306 75 W C -0.828 175.718 176.519 0.045 0.000 1.216 75 W CA -0.204 57.163 57.345 0.036 0.000 1.237 75 W CB 0.365 29.856 29.460 0.053 0.000 1.243 75 W HN 0.086 8.478 8.180 0.354 0.000 0.493 76 V N 8.746 128.795 119.914 0.226 0.000 2.250 76 V HA 0.409 4.634 4.120 0.174 0.000 0.268 76 V C -1.451 174.770 176.094 0.211 0.000 1.043 76 V CA -4.001 58.393 62.300 0.158 0.000 0.814 76 V CB -0.002 31.811 31.823 -0.016 0.000 1.072 76 V HN 0.787 8.904 8.190 0.051 0.103 0.451 77 P HA 0.014 4.426 4.420 -0.014 0.000 0.220 77 P C -1.157 176.114 177.300 -0.049 0.000 1.152 77 P CA 1.455 64.616 63.100 0.100 0.000 0.812 77 P CB 0.821 32.655 31.700 0.224 0.000 0.792 78 I N -5.498 115.092 120.570 0.032 0.000 2.656 78 I HA 0.173 4.345 4.170 0.003 0.000 0.292 78 I C -1.300 174.846 176.117 0.049 0.000 1.144 78 I CA -1.645 59.667 61.300 0.021 0.000 1.038 78 I CB 3.247 41.257 38.000 0.015 0.000 1.244 78 I HN -0.696 7.544 8.210 0.079 0.016 0.420 79 K N 8.719 129.151 120.400 0.052 0.000 3.101 79 K HA 0.117 4.476 4.320 0.065 0.000 0.229 79 K C -0.790 175.833 176.600 0.038 0.000 1.232 79 K CA -0.484 55.838 56.287 0.060 0.000 1.210 79 K CB -0.626 31.923 32.500 0.082 0.000 1.284 79 K HN 0.650 8.927 8.250 0.046 0.000 0.448 80 S N -0.210 115.509 115.700 0.032 0.000 3.323 80 S HA -0.351 4.131 4.470 0.021 0.000 0.637 80 S C -1.016 173.594 174.600 0.016 0.000 2.667 80 S CA 1.086 59.300 58.200 0.022 0.000 2.852 80 S CB 0.402 63.615 63.200 0.022 0.000 0.331 80 S HN -0.445 7.815 8.310 0.034 0.071 1.796 81 S N -0.594 115.113 115.700 0.011 0.000 3.238 81 S HA -0.307 4.165 4.470 0.005 0.000 0.635 81 S C -1.490 173.114 174.600 0.006 0.000 2.771 81 S CA 0.974 59.177 58.200 0.006 0.000 2.973 81 S CB 0.219 63.421 63.200 0.002 0.000 0.332 81 S HN -0.023 8.294 8.310 0.012 0.000 1.788 82 K N 2.019 122.421 120.400 0.002 0.000 2.363 82 K HA -0.053 4.272 4.320 0.007 0.000 0.289 82 K C -0.970 175.633 176.600 0.005 0.000 1.063 82 K CA 0.418 56.707 56.287 0.004 0.000 0.967 82 K CB 0.072 32.571 32.500 -0.001 0.000 0.987 82 K HN -0.056 8.193 8.250 -0.001 0.000 0.473 83 S N 5.196 120.903 115.700 0.011 0.000 2.603 83 S HA 0.139 4.616 4.470 0.011 0.000 0.274 83 S C 0.282 174.894 174.600 0.020 0.000 1.168 83 S CA -0.278 57.930 58.200 0.014 0.000 0.963 83 S CB 1.802 65.011 63.200 0.015 0.000 1.078 83 S HN 0.053 8.370 8.310 0.012 0.000 0.477 84 G N 4.588 113.410 108.800 0.037 0.000 2.733 84 G HA2 -0.062 3.923 3.960 0.043 0.000 0.213 84 G HA3 -0.062 3.950 3.960 0.087 0.000 0.213 84 G C -0.445 174.465 174.900 0.017 0.000 1.351 84 G CA 1.114 46.244 45.100 0.051 0.000 0.853 84 G HN 0.212 8.527 8.290 0.042 0.000 0.590 85 R N 0.525 121.036 120.500 0.019 0.000 3.130 85 R HA 0.144 4.363 4.340 -0.201 0.000 0.261 85 R C -2.004 174.209 176.300 -0.145 0.000 1.683 85 R CA 0.507 56.523 56.100 -0.140 0.000 1.095 85 R CB 1.613 31.836 30.300 -0.128 0.000 1.421 85 R HN -0.337 7.989 8.270 0.095 0.000 0.454 86 I N 3.680 124.172 120.570 -0.131 0.000 2.405 86 I HA 0.375 4.812 4.170 0.210 -0.142 0.280 86 I C -1.348 174.761 176.117 -0.013 0.000 1.027 86 I CA -0.997 60.334 61.300 0.052 0.000 1.161 86 I CB 1.449 39.543 38.000 0.156 0.000 1.300 86 I HN -0.166 7.967 8.210 -0.130 0.000 0.463 87 F N 7.099 127.233 119.950 0.307 0.000 2.487 87 F HA -0.105 4.710 4.527 0.309 -0.102 0.364 87 F C -0.853 174.967 175.800 0.033 0.000 1.126 87 F CA -0.660 57.518 58.000 0.297 0.000 1.135 87 F CB -0.667 38.628 39.000 0.492 0.000 1.127 87 F HN -0.175 8.260 8.300 0.226 0.000 0.559 88 A N 5.448 128.212 122.820 -0.095 0.000 2.331 88 A HA 0.744 4.693 4.320 -0.834 -0.129 0.320 88 A C -1.987 175.240 177.584 -0.595 0.000 1.138 88 A CA -1.800 49.819 52.037 -0.695 0.000 0.790 88 A CB 3.265 21.417 19.000 -1.413 0.000 1.206 88 A HN 0.655 8.697 8.150 0.020 0.120 0.470 89 L N 4.641 125.519 121.223 -0.574 0.000 2.298 89 L HA 0.866 5.194 4.340 -0.440 -0.252 0.284 89 L C -0.747 175.972 176.870 -0.253 0.000 1.013 89 L CA -1.200 53.381 54.840 -0.431 0.000 0.824 89 L CB 2.055 43.845 42.059 -0.449 0.000 1.221 89 L HN 0.035 7.904 8.230 -0.602 0.000 0.418 90 V N -0.693 119.118 119.914 -0.173 0.000 2.459 90 V HA 0.472 4.587 4.120 -0.008 0.000 0.295 90 V C -1.459 174.674 176.094 0.065 0.000 1.029 90 V CA -2.837 59.436 62.300 -0.045 0.000 0.874 90 V CB 1.728 33.509 31.823 -0.070 0.000 0.985 90 V HN -0.061 8.023 8.190 -0.176 0.000 0.438 91 F N 8.946 128.875 119.950 -0.035 0.000 2.213 91 F HA 0.219 4.727 4.527 -0.031 0.000 0.272 91 F C -0.049 175.747 175.800 -0.008 0.000 1.095 91 F CA 1.864 59.853 58.000 -0.019 0.000 1.128 91 F CB 1.291 40.293 39.000 0.003 0.000 1.091 91 F HN 0.569 9.019 8.300 0.251 0.000 0.530 92 S N -2.830 112.704 115.700 -0.277 0.000 2.138 92 S HA 0.047 4.371 4.470 -0.243 0.000 0.214 92 S C 0.937 175.485 174.600 -0.086 0.000 0.829 92 S CA 1.062 59.056 58.200 -0.343 0.000 1.385 92 S CB -0.141 62.597 63.200 -0.769 0.000 0.905 92 S HN -0.207 8.215 8.310 0.186 0.000 0.374 93 S N 1.117 116.873 115.700 0.094 0.000 2.288 93 S HA 0.084 4.583 4.470 0.048 0.000 0.198 93 S C 0.419 175.072 174.600 0.087 0.000 1.021 93 S CA 1.931 60.198 58.200 0.111 0.000 0.973 93 S CB 0.581 63.903 63.200 0.204 0.000 0.946 93 S HN -0.032 8.459 8.310 0.301 0.000 0.470 94 N N -3.379 115.396 118.700 0.125 0.000 2.162 94 N HA 0.117 4.868 4.740 0.018 0.000 0.232 94 N C -0.929 174.631 175.510 0.083 0.000 1.361 94 N CA 0.506 53.590 53.050 0.056 0.000 0.786 94 N CB 1.166 39.667 38.487 0.024 0.000 1.290 94 N HN -0.043 8.453 8.380 0.194 0.000 0.505 95 E N 1.039 121.355 120.200 0.193 0.000 2.354 95 E HA 0.015 4.632 4.350 0.445 0.000 0.260 95 E C -1.553 175.244 176.600 0.329 0.000 1.405 95 E CA -0.871 55.719 56.400 0.317 0.000 1.728 95 E CB -1.255 28.581 29.700 0.226 0.000 1.471 95 E HN 0.240 8.748 8.360 0.247 0.000 0.441 96 R N 0.002 120.563 120.500 0.103 0.000 2.246 96 R HA 0.371 5.007 4.340 0.075 -0.252 0.332 96 R C -0.614 175.628 176.300 -0.098 0.000 0.974 96 R CA -0.837 55.291 56.100 0.046 0.000 0.837 96 R CB 0.437 30.762 30.300 0.041 0.000 1.145 96 R HN -0.688 7.482 8.270 -0.020 0.088 0.467 97 Y N 4.193 124.376 120.300 -0.195 0.000 2.528 97 Y HA 0.147 4.694 4.550 -0.005 0.000 0.335 97 Y C -1.703 173.688 175.900 -0.847 0.000 1.093 97 Y CA -0.949 56.982 58.100 -0.282 0.000 1.134 97 Y CB 3.276 41.648 38.460 -0.146 0.000 1.253 97 Y HN -0.206 8.179 8.280 0.175 0.000 0.478 98 F N -1.899 117.566 119.950 -0.809 0.000 2.532 98 F HA 0.091 4.230 4.527 -0.646 0.000 0.321 98 F C -1.538 173.789 175.800 -0.788 0.000 1.089 98 F CA -0.998 56.569 58.000 -0.722 0.000 0.926 98 F CB 3.525 42.343 39.000 -0.304 0.000 1.168 98 F HN 0.146 8.382 8.300 -0.107 0.000 0.459 99 F N -0.932 119.220 119.950 0.336 0.000 2.603 99 F HA 0.500 5.513 4.527 0.423 -0.233 0.317 99 F C -1.825 174.295 175.800 0.532 0.000 1.066 99 F CA -2.461 55.788 58.000 0.415 0.000 0.941 99 F CB 4.627 43.846 39.000 0.364 0.000 1.291 99 F HN 0.214 8.370 8.300 -0.057 0.110 0.472 100 W N -2.009 119.539 121.300 0.413 0.000 3.256 100 W HA 0.619 5.567 4.660 0.239 -0.144 0.324 100 W C -3.165 173.522 176.519 0.281 0.000 1.196 100 W CA -1.559 55.951 57.345 0.275 0.000 1.206 100 W CB 3.034 32.598 29.460 0.175 0.000 1.385 100 W HN 0.227 8.852 8.180 0.935 0.117 0.522 101 L N 0.000 121.219 121.223 -0.007 0.000 2.949 101 L HA 0.000 4.083 4.340 -0.428 0.000 0.249 101 L CA 0.000 54.716 54.840 -0.206 0.000 0.813 101 L CB 0.000 42.110 42.059 0.085 0.000 0.961 101 L HN 0.000 8.342 8.230 0.187 0.000 0.502