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 2l5x_1_B DATA FIRST_RESID 1 DATA SEQUENCE MAAEPLTELE ESIETVVTTF FTFARQEGRK DSLSVNEFKE LVTQQLPHLL DATA SEQUENCE KDVGSLDEKM KSLDVNQDSE LKFNEYWRLI GELAKEIRKK KDLKIRKK 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 M HA 0.000 4.475 4.480 -0.009 0.000 0.227 1 M C 0.000 176.283 176.300 -0.029 0.000 1.140 1 M CA 0.000 55.293 55.300 -0.011 0.000 0.988 1 M CB 0.000 32.600 32.600 -0.001 0.000 1.302 2 A N 1.319 124.120 122.820 -0.032 0.000 2.357 2 A HA 0.407 4.686 4.320 -0.068 0.000 0.295 2 A C -0.901 176.657 177.584 -0.043 0.000 1.121 2 A CA 0.050 52.059 52.037 -0.046 0.000 0.742 2 A CB 1.432 20.410 19.000 -0.037 0.000 1.181 2 A HN -0.102 8.034 8.150 -0.023 0.000 0.454 3 A N 4.024 126.810 122.820 -0.057 0.000 2.535 3 A HA -0.045 4.254 4.320 -0.036 0.000 0.290 3 A C -0.504 177.057 177.584 -0.038 0.000 1.270 3 A CA 0.092 52.101 52.037 -0.047 0.000 0.937 3 A CB -0.439 18.527 19.000 -0.056 0.000 1.096 3 A HN 0.310 8.413 8.150 -0.078 0.000 0.534 4 E N 5.145 125.329 120.200 -0.028 0.000 2.391 4 E HA 0.129 4.466 4.350 -0.022 0.000 0.255 4 E C -1.890 174.699 176.600 -0.018 0.000 1.187 4 E CA -2.080 54.307 56.400 -0.021 0.000 0.941 4 E CB -0.253 29.438 29.700 -0.016 0.000 1.010 4 E HN -0.218 8.127 8.360 -0.025 0.000 0.458 5 P HA -0.186 4.228 4.420 -0.010 0.000 0.264 5 P C -0.862 176.432 177.300 -0.010 0.000 1.173 5 P CA 0.684 63.778 63.100 -0.010 0.000 0.761 5 P CB 0.361 32.057 31.700 -0.007 0.000 0.794 6 L N 0.701 121.919 121.223 -0.008 0.000 2.235 6 L HA 0.274 4.609 4.340 -0.010 0.000 0.260 6 L C 0.379 177.246 176.870 -0.005 0.000 1.025 6 L CA -2.145 52.690 54.840 -0.008 0.000 0.836 6 L CB 2.085 44.138 42.059 -0.011 0.000 1.395 6 L HN 0.155 8.380 8.230 -0.007 0.000 0.443 7 T N 0.344 114.895 114.554 -0.006 0.000 2.640 7 T HA -0.113 4.236 4.350 -0.003 0.000 0.316 7 T C 0.856 175.555 174.700 -0.002 0.000 1.036 7 T CA -0.622 61.476 62.100 -0.004 0.000 1.009 7 T CB 1.602 70.467 68.868 -0.005 0.000 1.017 7 T HN 0.099 8.478 8.240 -0.007 -0.143 0.530 8 E N 0.836 121.035 120.200 -0.000 0.000 2.028 8 E HA -0.216 4.136 4.350 0.003 0.000 0.190 8 E C 2.088 178.690 176.600 0.003 0.000 0.984 8 E CA 3.189 59.591 56.400 0.002 0.000 0.800 8 E CB 0.007 29.709 29.700 0.003 0.000 0.758 8 E HN 0.377 8.737 8.360 -0.001 0.000 0.448 9 L N -2.100 119.124 121.223 0.002 0.000 2.191 9 L HA -0.100 4.243 4.340 0.006 0.000 0.212 9 L C 2.978 179.848 176.870 0.000 0.000 1.103 9 L CA 3.283 58.125 54.840 0.002 0.000 0.769 9 L CB -0.179 41.880 42.059 0.001 0.000 0.908 9 L HN 0.340 8.570 8.230 0.000 0.000 0.438 10 E N -0.017 120.182 120.200 -0.003 0.000 2.072 10 E HA -0.287 4.058 4.350 -0.008 0.000 0.190 10 E C 1.825 178.424 176.600 -0.002 0.000 0.982 10 E CA 3.529 59.926 56.400 -0.006 0.000 0.803 10 E CB -0.371 29.323 29.700 -0.009 0.000 0.755 10 E HN 0.380 8.716 8.360 -0.003 0.022 0.453 11 E N 0.542 120.743 120.200 0.001 0.000 2.118 11 E HA -0.314 4.038 4.350 0.003 0.000 0.195 11 E C 2.541 179.147 176.600 0.011 0.000 0.992 11 E CA 2.927 59.330 56.400 0.005 0.000 0.804 11 E CB -0.568 29.135 29.700 0.006 0.000 0.741 11 E HN 0.496 8.651 8.360 0.000 0.205 0.458 12 S N 0.174 115.881 115.700 0.011 0.000 2.371 12 S HA -0.194 4.288 4.470 0.022 0.000 0.224 12 S C 2.082 176.693 174.600 0.019 0.000 1.029 12 S CA 2.841 61.052 58.200 0.017 0.000 0.978 12 S CB -0.196 63.014 63.200 0.017 0.000 0.833 12 S HN 0.039 8.251 8.310 0.008 0.103 0.466 13 I N -0.959 119.617 120.570 0.010 0.000 2.480 13 I HA -0.068 4.110 4.170 0.014 0.000 0.251 13 I C 1.409 177.526 176.117 -0.000 0.000 1.124 13 I CA 1.878 63.181 61.300 0.005 0.000 1.444 13 I CB -0.418 37.578 38.000 -0.007 0.000 1.098 13 I HN -0.453 7.683 8.210 0.006 0.077 0.428 14 E N 1.323 121.521 120.200 -0.003 0.000 2.058 14 E HA -0.505 3.835 4.350 -0.018 0.000 0.194 14 E C 1.673 178.282 176.600 0.016 0.000 0.997 14 E CA 3.825 60.221 56.400 -0.006 0.000 0.801 14 E CB -0.110 29.584 29.700 -0.011 0.000 0.746 14 E HN 0.661 8.895 8.360 -0.003 0.124 0.450 15 T N 1.273 115.842 114.554 0.026 0.000 2.737 15 T HA -0.327 4.051 4.350 0.046 0.000 0.269 15 T C 1.560 176.307 174.700 0.077 0.000 1.040 15 T CA 4.261 66.389 62.100 0.047 0.000 1.142 15 T CB -0.089 68.804 68.868 0.042 0.000 0.861 15 T HN -0.649 7.602 8.240 0.019 0.000 0.456 16 V N -0.627 119.328 119.914 0.068 0.000 2.515 16 V HA -0.310 3.887 4.120 0.129 0.000 0.250 16 V C 1.053 177.225 176.094 0.130 0.000 1.058 16 V CA 3.634 65.993 62.300 0.097 0.000 1.064 16 V CB -0.396 31.462 31.823 0.058 0.000 0.675 16 V HN -0.755 7.332 8.190 0.045 0.129 0.461 17 V N -0.315 119.641 119.914 0.070 0.000 2.283 17 V HA -0.491 3.609 4.120 -0.034 0.000 0.243 17 V C 1.704 177.957 176.094 0.264 0.000 1.039 17 V CA 4.308 66.657 62.300 0.081 0.000 1.016 17 V CB -0.478 31.344 31.823 -0.001 0.000 0.650 17 V HN -0.220 7.837 8.190 0.039 0.157 0.449 18 T N -0.793 113.860 114.554 0.165 0.000 2.684 18 T HA -0.404 4.037 4.350 0.150 0.000 0.267 18 T C 2.085 176.916 174.700 0.218 0.000 1.036 18 T CA 4.995 67.191 62.100 0.159 0.000 1.148 18 T CB -0.659 68.253 68.868 0.074 0.000 0.863 18 T HN -0.108 8.194 8.240 0.103 0.000 0.436 19 T N 4.658 119.347 114.554 0.226 0.000 2.674 19 T HA -0.379 4.055 4.350 0.140 0.000 0.265 19 T C 1.421 176.343 174.700 0.370 0.000 1.039 19 T CA 4.256 66.504 62.100 0.247 0.000 1.150 19 T CB -0.181 68.851 68.868 0.273 0.000 0.864 19 T HN -0.907 7.456 8.240 0.205 0.000 0.427 20 F N 2.966 123.081 119.950 0.275 0.000 2.063 20 F HA -0.513 4.224 4.527 0.350 0.000 0.298 20 F C 1.075 177.015 175.800 0.233 0.000 1.105 20 F CA 3.169 61.343 58.000 0.291 0.000 1.215 20 F CB -0.016 39.134 39.000 0.251 0.000 0.972 20 F HN -0.877 7.734 8.300 0.519 0.000 0.483 21 F N -0.827 119.325 119.950 0.336 0.000 2.216 21 F HA -0.394 4.167 4.527 0.056 0.000 0.300 21 F C 1.905 177.665 175.800 -0.066 0.000 1.085 21 F CA 3.524 61.600 58.000 0.127 0.000 1.326 21 F CB 0.270 39.378 39.000 0.180 0.000 1.027 21 F HN 0.817 9.458 8.300 0.758 0.114 0.497 22 T N 1.580 116.138 114.554 0.008 0.000 2.759 22 T HA -0.430 3.834 4.350 -0.143 0.000 0.269 22 T C 1.770 176.175 174.700 -0.492 0.000 1.042 22 T CA 4.993 66.923 62.100 -0.284 0.000 1.140 22 T CB -0.564 68.018 68.868 -0.476 0.000 0.864 22 T HN -0.072 8.124 8.240 0.120 0.116 0.455 23 F N -0.017 119.842 119.950 -0.152 0.000 2.262 23 F HA 0.066 4.502 4.527 -0.152 0.000 0.292 23 F C 1.501 177.104 175.800 -0.328 0.000 1.081 23 F CA 2.155 60.029 58.000 -0.210 0.000 1.355 23 F CB -0.698 38.185 39.000 -0.194 0.000 1.069 23 F HN -0.747 7.332 8.300 -0.187 0.108 0.506 24 A N -1.171 121.438 122.820 -0.351 0.000 1.940 24 A HA -0.255 3.921 4.320 -0.441 -0.120 0.219 24 A C 2.327 179.635 177.584 -0.460 0.000 1.176 24 A CA 2.710 54.438 52.037 -0.515 0.000 0.631 24 A CB -0.567 17.969 19.000 -0.773 0.000 0.814 24 A HN 0.254 8.176 8.150 -0.379 0.000 0.446 25 R N -2.792 117.399 120.500 -0.516 0.000 2.236 25 R HA -0.178 3.911 4.340 -0.418 0.000 0.208 25 R C 0.538 176.710 176.300 -0.213 0.000 1.036 25 R CA 1.701 57.557 56.100 -0.406 0.000 1.001 25 R CB -1.006 29.055 30.300 -0.399 0.000 0.896 25 R HN -0.025 7.810 8.270 -0.530 0.117 0.464 26 Q N 0.173 119.868 119.800 -0.175 0.000 1.975 26 Q HA -0.209 4.075 4.340 -0.092 0.000 0.205 26 Q C 0.833 176.786 176.000 -0.080 0.000 0.990 26 Q CA 2.387 58.131 55.803 -0.098 0.000 0.845 26 Q CB 0.205 28.918 28.738 -0.041 0.000 0.913 26 Q HN -0.345 7.628 8.270 -0.201 0.176 0.420 27 E N -1.805 118.345 120.200 -0.084 0.000 3.262 27 E HA 0.142 4.461 4.350 -0.053 0.000 0.257 27 E C -0.221 176.331 176.600 -0.081 0.000 1.195 27 E CA -0.927 55.432 56.400 -0.068 0.000 1.160 27 E CB 1.474 31.140 29.700 -0.056 0.000 1.416 27 E HN -0.638 7.664 8.360 -0.098 0.000 0.630 28 G N -1.758 107.005 108.800 -0.062 0.000 2.391 28 G HA2 -0.306 3.625 3.960 -0.047 0.000 0.234 28 G HA3 -0.306 3.629 3.960 -0.041 0.000 0.234 28 G C -0.930 173.927 174.900 -0.071 0.000 1.284 28 G CA 0.046 45.113 45.100 -0.054 0.000 0.873 28 G HN 0.146 8.406 8.290 -0.051 0.000 0.549 29 R N 0.598 121.063 120.500 -0.058 0.000 2.080 29 R HA -0.284 4.040 4.340 -0.027 0.000 0.362 29 R C 0.021 176.241 176.300 -0.133 0.000 1.156 29 R CA 0.275 56.340 56.100 -0.058 0.000 0.964 29 R CB -0.011 30.269 30.300 -0.034 0.000 2.865 29 R HN 0.157 8.402 8.270 -0.042 0.000 0.490 30 K N 0.451 120.759 120.400 -0.153 0.000 2.555 30 K HA -0.208 4.115 4.320 -0.395 -0.240 0.193 30 K C -0.938 175.380 176.600 -0.471 0.000 1.032 30 K CA 1.754 57.835 56.287 -0.344 0.000 1.004 30 K CB -0.239 32.090 32.500 -0.286 0.000 0.804 30 K HN 0.344 8.543 8.250 -0.085 0.000 0.496 31 D N -3.495 116.791 120.400 -0.190 0.000 2.433 31 D HA 0.229 4.851 4.640 -0.030 0.000 0.211 31 D C -1.482 174.730 176.300 -0.148 0.000 1.114 31 D CA -0.066 53.882 54.000 -0.087 0.000 0.837 31 D CB 0.863 41.709 40.800 0.077 0.000 0.984 31 D HN 0.074 8.272 8.370 -0.113 0.104 0.505 32 S N -2.438 113.139 115.700 -0.204 0.000 2.537 32 S HA 0.355 4.839 4.470 -0.187 -0.126 0.270 32 S C -1.274 173.151 174.600 -0.291 0.000 1.142 32 S CA -1.012 57.066 58.200 -0.202 0.000 0.870 32 S CB 3.278 66.430 63.200 -0.080 0.000 1.112 32 S HN -0.532 7.482 8.310 -0.228 0.159 0.466 33 L N 3.459 124.472 121.223 -0.350 0.000 2.325 33 L HA 0.232 4.404 4.340 -0.280 0.000 0.279 33 L C -0.234 176.523 176.870 -0.190 0.000 1.054 33 L CA -0.362 54.291 54.840 -0.312 0.000 0.804 33 L CB 1.398 43.210 42.059 -0.412 0.000 1.200 33 L HN -0.081 7.933 8.230 -0.360 0.000 0.436 34 S N 0.888 116.511 115.700 -0.128 0.000 2.671 34 S HA 0.364 4.952 4.470 -0.087 -0.171 0.272 34 S C 1.741 176.311 174.600 -0.051 0.000 1.174 34 S CA -1.936 56.215 58.200 -0.082 0.000 1.004 34 S CB 1.432 64.596 63.200 -0.060 0.000 1.077 34 S HN -0.236 8.314 8.310 -0.127 -0.316 0.553 35 V N -2.397 117.494 119.914 -0.038 0.000 2.913 35 V HA -0.253 3.856 4.120 -0.018 0.000 0.260 35 V C 0.624 176.754 176.094 0.059 0.000 1.098 35 V CA 2.610 64.908 62.300 -0.003 0.000 1.121 35 V CB -0.210 31.598 31.823 -0.025 0.000 0.714 35 V HN 0.136 8.299 8.190 -0.045 0.000 0.487 36 N N 1.056 119.767 118.700 0.019 0.000 2.333 36 N HA -0.336 4.419 4.740 0.025 0.000 0.178 36 N C 1.389 176.899 175.510 -0.001 0.000 1.018 36 N CA 2.331 55.388 53.050 0.013 0.000 0.882 36 N CB -0.383 38.102 38.487 -0.005 0.000 0.984 36 N HN 0.209 8.539 8.380 -0.006 0.047 0.434 37 E N 0.206 120.395 120.200 -0.018 0.000 2.216 37 E HA -0.253 4.044 4.350 -0.088 0.000 0.192 37 E C 1.549 178.096 176.600 -0.089 0.000 0.988 37 E CA 3.384 59.740 56.400 -0.074 0.000 0.834 37 E CB -0.559 29.084 29.700 -0.095 0.000 0.772 37 E HN -0.101 8.154 8.360 -0.018 0.094 0.479 38 F N 1.834 121.690 119.950 -0.158 0.000 2.128 38 F HA -0.277 4.166 4.527 -0.141 0.000 0.295 38 F C 0.910 176.660 175.800 -0.084 0.000 1.100 38 F CA 3.425 61.352 58.000 -0.121 0.000 1.260 38 F CB 0.452 39.402 39.000 -0.083 0.000 1.009 38 F HN -0.379 7.983 8.300 0.140 0.022 0.476 39 K N -0.686 119.768 120.400 0.089 0.000 2.097 39 K HA -0.386 3.909 4.320 -0.041 0.000 0.206 39 K C 2.232 178.769 176.600 -0.104 0.000 1.049 39 K CA 3.039 59.322 56.287 -0.007 0.000 0.933 39 K CB -0.669 31.867 32.500 0.060 0.000 0.717 39 K HN -0.521 7.854 8.250 0.209 0.000 0.442 40 E N -0.845 119.292 120.200 -0.106 0.000 2.051 40 E HA -0.290 4.004 4.350 -0.093 0.000 0.192 40 E C 2.670 179.152 176.600 -0.197 0.000 0.991 40 E CA 3.001 59.322 56.400 -0.131 0.000 0.799 40 E CB -0.314 29.311 29.700 -0.125 0.000 0.748 40 E HN -0.317 7.814 8.360 -0.076 0.184 0.449 41 L N -0.774 120.280 121.223 -0.283 0.000 2.072 41 L HA -0.224 3.941 4.340 -0.291 0.000 0.205 41 L C 2.282 178.994 176.870 -0.264 0.000 1.079 41 L CA 2.924 57.578 54.840 -0.310 0.000 0.752 41 L CB -0.423 41.414 42.059 -0.372 0.000 0.906 41 L HN -0.322 7.734 8.230 -0.289 0.000 0.436 42 V N -0.711 118.996 119.914 -0.346 0.000 2.295 42 V HA -0.453 3.481 4.120 -0.310 0.000 0.246 42 V C 2.126 178.110 176.094 -0.184 0.000 1.049 42 V CA 4.496 66.596 62.300 -0.333 0.000 1.024 42 V CB -0.317 31.191 31.823 -0.526 0.000 0.648 42 V HN 0.467 8.411 8.190 -0.410 0.000 0.447 43 T N 0.088 114.552 114.554 -0.150 0.000 2.674 43 T HA -0.255 4.051 4.350 -0.073 0.000 0.265 43 T C 1.010 175.664 174.700 -0.076 0.000 1.039 43 T CA 3.913 65.959 62.100 -0.090 0.000 1.150 43 T CB 0.093 68.920 68.868 -0.069 0.000 0.864 43 T HN -0.193 7.836 8.240 -0.172 0.108 0.427 44 Q N -0.132 119.613 119.800 -0.091 0.000 2.107 44 Q HA -0.052 4.259 4.340 -0.049 0.000 0.195 44 Q C 1.362 177.322 176.000 -0.066 0.000 0.964 44 Q CA 2.372 58.133 55.803 -0.070 0.000 0.833 44 Q CB 0.706 29.401 28.738 -0.072 0.000 0.910 44 Q HN 0.053 8.134 8.270 -0.118 0.118 0.465 45 Q N -2.960 116.781 119.800 -0.098 0.000 2.302 45 Q HA 0.013 4.326 4.340 -0.046 0.000 0.202 45 Q C 2.094 178.065 176.000 -0.048 0.000 0.936 45 Q CA 1.376 57.134 55.803 -0.075 0.000 0.886 45 Q CB 0.660 29.327 28.738 -0.119 0.000 0.986 45 Q HN 0.016 8.082 8.270 -0.138 0.121 0.487 46 L N -2.007 119.172 121.223 -0.073 0.000 2.590 46 L HA 0.308 4.629 4.340 -0.032 0.000 0.227 46 L C -1.288 175.566 176.870 -0.025 0.000 1.099 46 L CA 0.192 54.997 54.840 -0.059 0.000 0.872 46 L CB -1.946 40.041 42.059 -0.120 0.000 1.088 46 L HN 0.371 8.539 8.230 -0.103 0.000 0.479 47 P HA -0.293 4.120 4.420 -0.012 0.000 0.217 47 P C 1.345 178.676 177.300 0.052 0.000 1.151 47 P CA 2.872 65.978 63.100 0.009 0.000 0.849 47 P CB -0.432 31.276 31.700 0.013 0.000 0.787 48 H N -2.448 116.602 119.070 -0.034 0.000 2.372 48 H HA -0.158 4.385 4.556 -0.022 0.000 0.301 48 H C 1.790 177.102 175.328 -0.027 0.000 1.065 48 H CA 2.531 58.564 56.048 -0.025 0.000 1.364 48 H CB 0.464 30.215 29.762 -0.020 0.000 1.406 48 H HN -0.010 8.343 8.280 0.148 0.016 0.521 49 L N -0.934 120.281 121.223 -0.013 0.000 1.995 49 L HA -0.079 4.184 4.340 -0.129 0.000 0.206 49 L C 0.207 177.030 176.870 -0.079 0.000 1.098 49 L CA 1.683 56.480 54.840 -0.071 0.000 0.762 49 L CB 0.604 42.649 42.059 -0.024 0.000 0.900 49 L HN -0.153 8.033 8.230 0.060 0.081 0.441 50 L N -1.782 119.404 121.223 -0.061 0.000 2.358 50 L HA 0.135 4.440 4.340 -0.059 0.000 0.274 50 L C -0.880 175.959 176.870 -0.053 0.000 1.136 50 L CA -1.123 53.680 54.840 -0.061 0.000 0.970 50 L CB -0.801 41.217 42.059 -0.069 0.000 1.314 50 L HN -0.300 7.897 8.230 -0.055 0.000 0.427 51 K N 3.449 123.819 120.400 -0.050 0.000 2.972 51 K HA -0.142 4.159 4.320 -0.032 0.000 0.257 51 K C -0.684 175.898 176.600 -0.029 0.000 1.118 51 K CA -0.212 56.052 56.287 -0.038 0.000 1.142 51 K CB -2.277 30.198 32.500 -0.041 0.000 1.252 51 K HN 0.201 8.415 8.250 -0.060 0.000 0.266 52 D N -0.953 119.430 120.400 -0.030 0.000 3.449 52 D HA -0.041 4.591 4.640 -0.014 0.000 0.262 52 D C -0.283 176.003 176.300 -0.024 0.000 1.343 52 D CA 0.578 54.567 54.000 -0.019 0.000 0.787 52 D CB 0.681 41.475 40.800 -0.009 0.000 1.412 52 D HN -0.047 8.205 8.370 -0.039 0.095 0.652 53 V N -1.731 118.165 119.914 -0.030 0.000 3.380 53 V HA -0.014 4.065 4.120 -0.068 0.000 0.268 53 V C 0.286 176.366 176.094 -0.023 0.000 1.168 53 V CA 1.456 63.730 62.300 -0.043 0.000 1.156 53 V CB 0.369 32.166 31.823 -0.043 0.000 0.785 53 V HN -0.226 7.949 8.190 -0.025 0.000 0.487 54 G N -0.584 108.212 108.800 -0.007 0.000 2.654 54 G HA2 -0.035 3.926 3.960 0.001 0.000 0.215 54 G HA3 -0.035 3.928 3.960 0.004 0.000 0.215 54 G C 0.474 175.386 174.900 0.020 0.000 1.310 54 G CA 0.913 46.015 45.100 0.004 0.000 0.866 54 G HN 0.044 8.267 8.290 -0.008 0.062 0.558 55 S N 2.299 118.014 115.700 0.025 0.000 3.864 55 S HA -0.095 4.400 4.470 0.041 0.000 0.202 55 S C 1.253 175.898 174.600 0.074 0.000 1.402 55 S CA -1.010 57.215 58.200 0.041 0.000 1.072 55 S CB -1.492 61.725 63.200 0.029 0.000 1.383 55 S HN -0.031 8.290 8.310 0.017 0.000 0.458 56 L N -0.893 120.394 121.223 0.107 0.000 2.197 56 L HA -0.294 4.179 4.340 0.221 0.000 0.215 56 L C 0.935 177.960 176.870 0.258 0.000 1.095 56 L CA 2.575 57.559 54.840 0.241 0.000 0.764 56 L CB -1.695 40.546 42.059 0.303 0.000 0.897 56 L HN -0.002 8.176 8.230 0.077 0.098 0.436 57 D N -0.155 120.323 120.400 0.130 0.000 2.154 57 D HA -0.440 4.222 4.640 0.037 0.000 0.190 57 D C 1.883 178.205 176.300 0.037 0.000 1.003 57 D CA 4.911 58.947 54.000 0.059 0.000 0.849 57 D CB -0.510 40.311 40.800 0.034 0.000 0.942 57 D HN 0.271 8.653 8.370 0.106 0.051 0.446 58 E N -1.688 118.541 120.200 0.048 0.000 2.070 58 E HA -0.434 3.923 4.350 0.013 0.000 0.197 58 E C 2.546 179.162 176.600 0.028 0.000 1.004 58 E CA 2.909 59.327 56.400 0.029 0.000 0.805 58 E CB -0.614 29.103 29.700 0.029 0.000 0.744 58 E HN -0.421 7.974 8.360 0.058 0.000 0.451 59 K N -0.473 119.974 120.400 0.077 0.000 2.057 59 K HA -0.214 4.139 4.320 0.054 0.000 0.206 59 K C 2.494 179.090 176.600 -0.007 0.000 1.050 59 K CA 2.649 58.995 56.287 0.099 0.000 0.935 59 K CB -0.243 32.406 32.500 0.249 0.000 0.715 59 K HN -0.706 7.614 8.250 0.116 0.000 0.439 60 M N 0.700 120.224 119.600 -0.127 0.000 2.073 60 M HA -0.510 3.468 4.480 -0.836 0.000 0.258 60 M C 1.388 177.558 176.300 -0.217 0.000 1.070 60 M CA 3.959 58.989 55.300 -0.450 0.000 1.103 60 M CB 0.045 32.388 32.600 -0.428 0.000 1.321 60 M HN 0.165 8.478 8.290 0.039 0.000 0.405 61 K N -2.685 117.651 120.400 -0.107 0.000 2.103 61 K HA -0.339 3.939 4.320 -0.070 0.000 0.207 61 K C 2.583 179.156 176.600 -0.046 0.000 1.048 61 K CA 3.064 59.313 56.287 -0.064 0.000 0.930 61 K CB -0.383 32.097 32.500 -0.033 0.000 0.716 61 K HN 0.517 8.613 8.250 -0.077 0.108 0.444 62 S N -0.892 114.786 115.700 -0.038 0.000 2.402 62 S HA -0.264 4.197 4.470 -0.015 0.000 0.229 62 S C 1.576 176.167 174.600 -0.014 0.000 1.021 62 S CA 3.511 61.698 58.200 -0.022 0.000 0.974 62 S CB -0.184 63.004 63.200 -0.020 0.000 0.800 62 S HN -0.584 7.595 8.310 -0.039 0.108 0.484 63 L N 0.129 121.336 121.223 -0.027 0.000 2.145 63 L HA -0.070 4.298 4.340 0.047 0.000 0.201 63 L C 1.712 178.586 176.870 0.007 0.000 1.075 63 L CA 1.908 56.756 54.840 0.012 0.000 0.773 63 L CB 0.285 42.360 42.059 0.027 0.000 0.936 63 L HN -0.520 7.550 8.230 -0.062 0.122 0.451 64 D N 0.102 120.469 120.400 -0.055 0.000 2.354 64 D HA -0.269 4.491 4.640 -0.038 -0.142 0.216 64 D C 2.301 178.593 176.300 -0.013 0.000 0.970 64 D CA 2.108 56.078 54.000 -0.050 0.000 0.905 64 D CB -0.007 40.736 40.800 -0.095 0.000 0.903 64 D HN 0.196 8.387 8.370 -0.107 0.116 0.508 65 V N -1.454 118.459 119.914 -0.002 0.000 2.409 65 V HA -0.446 3.763 4.120 -0.006 -0.093 0.261 65 V C 0.336 176.436 176.094 0.011 0.000 1.099 65 V CA 2.595 64.898 62.300 0.004 0.000 1.100 65 V CB -0.134 31.698 31.823 0.016 0.000 0.677 65 V HN 0.265 8.326 8.190 -0.000 0.129 0.460 66 N N -0.967 117.745 118.700 0.020 0.000 2.515 66 N HA -0.064 4.688 4.740 0.020 0.000 0.191 66 N C -0.727 174.791 175.510 0.012 0.000 1.182 66 N CA 0.062 53.124 53.050 0.022 0.000 0.879 66 N CB -0.459 38.049 38.487 0.035 0.000 0.984 66 N HN 0.004 8.363 8.380 0.028 0.038 0.453 67 Q N -5.125 114.676 119.800 0.002 0.000 2.478 67 Q HA -0.407 4.216 4.340 -0.014 -0.291 0.286 67 Q C -1.440 174.559 176.000 -0.002 0.000 1.299 67 Q CA 1.363 57.163 55.803 -0.005 0.000 0.826 67 Q CB -2.335 26.401 28.738 -0.003 0.000 1.199 67 Q HN 0.009 8.077 8.270 -0.001 0.202 0.451 68 D N -1.148 119.252 120.400 0.000 0.000 2.438 68 D HA 0.245 4.888 4.640 0.005 0.000 0.257 68 D C 0.024 176.317 176.300 -0.012 0.000 1.148 68 D CA -1.412 52.591 54.000 0.006 0.000 0.902 68 D CB 1.234 42.053 40.800 0.031 0.000 1.062 68 D HN -0.412 8.005 8.370 -0.002 -0.048 0.518 69 S N 2.352 118.035 115.700 -0.028 0.000 2.711 69 S HA -0.245 4.177 4.470 -0.079 0.000 0.237 69 S C -0.506 174.056 174.600 -0.063 0.000 0.971 69 S CA 1.541 59.707 58.200 -0.056 0.000 0.964 69 S CB 0.018 63.188 63.200 -0.050 0.000 0.775 69 S HN 0.341 8.639 8.310 -0.021 0.000 0.540 70 E N 1.104 121.283 120.200 -0.035 0.000 2.055 70 E HA 0.354 4.838 4.350 -0.071 -0.177 0.274 70 E C -0.710 175.878 176.600 -0.019 0.000 0.949 70 E CA -2.011 54.368 56.400 -0.036 0.000 0.775 70 E CB 0.789 30.490 29.700 0.001 0.000 1.097 70 E HN -0.547 7.645 8.360 -0.013 0.160 0.404 71 L N 6.863 128.039 121.223 -0.078 0.000 2.449 71 L HA -0.043 4.332 4.340 0.058 0.000 0.266 71 L C -0.290 176.620 176.870 0.067 0.000 1.321 71 L CA -0.508 54.309 54.840 -0.038 0.000 1.194 71 L CB -3.331 38.558 42.059 -0.284 0.000 1.384 71 L HN 0.411 8.559 8.230 -0.135 0.000 0.438 72 K N 0.542 121.027 120.400 0.143 0.000 2.651 72 K HA 0.359 4.708 4.320 0.048 0.000 0.283 72 K C -0.001 176.709 176.600 0.184 0.000 1.018 72 K CA -2.227 54.135 56.287 0.125 0.000 1.127 72 K CB 1.456 34.076 32.500 0.201 0.000 1.501 72 K HN -0.392 7.931 8.250 0.149 0.016 0.608 73 F N -0.907 119.158 119.950 0.192 0.000 2.315 73 F HA -0.279 4.308 4.527 0.100 0.000 0.315 73 F C 0.746 176.617 175.800 0.119 0.000 1.173 73 F CA 1.631 59.705 58.000 0.122 0.000 0.873 73 F CB -1.899 37.146 39.000 0.076 0.000 0.994 73 F HN 0.165 8.462 8.300 -0.006 0.000 0.562 74 N N 1.119 119.973 118.700 0.257 0.000 2.681 74 N HA -0.410 4.559 4.740 0.380 0.000 0.250 74 N C -0.171 175.570 175.510 0.385 0.000 1.133 74 N CA 1.395 54.616 53.050 0.286 0.000 0.732 74 N CB -0.516 37.992 38.487 0.034 0.000 1.107 74 N HN 0.376 8.878 8.380 0.202 0.000 0.559 75 E N -1.937 118.466 120.200 0.339 0.000 2.060 75 E HA -0.168 4.356 4.350 0.289 0.000 0.189 75 E C 1.178 177.976 176.600 0.329 0.000 0.974 75 E CA 1.653 58.231 56.400 0.297 0.000 0.808 75 E CB 0.075 29.907 29.700 0.220 0.000 0.768 75 E HN -0.465 7.901 8.360 0.322 0.187 0.453 76 Y N 1.326 121.754 120.300 0.214 0.000 2.151 76 Y HA -0.373 4.269 4.550 0.152 0.000 0.284 76 Y C 1.195 177.230 175.900 0.225 0.000 1.166 76 Y CA 2.404 60.631 58.100 0.213 0.000 1.163 76 Y CB -0.347 38.289 38.460 0.294 0.000 0.974 76 Y HN -0.746 7.805 8.280 0.452 0.000 0.511 77 W N -1.807 119.525 121.300 0.054 0.000 2.274 77 W HA -0.558 4.025 4.660 -0.128 0.000 0.314 77 W C 1.175 177.636 176.519 -0.097 0.000 1.254 77 W CA 3.938 61.245 57.345 -0.064 0.000 1.265 77 W CB -0.477 28.985 29.460 0.003 0.000 1.141 77 W HN 0.078 8.450 8.180 0.500 0.108 0.505 78 R N -3.156 117.089 120.500 -0.424 0.000 2.094 78 R HA -0.520 3.108 4.340 -1.187 0.000 0.239 78 R C 2.576 178.605 176.300 -0.452 0.000 1.137 78 R CA 3.272 58.975 56.100 -0.662 0.000 0.943 78 R CB -0.863 29.233 30.300 -0.340 0.000 0.850 78 R HN -0.895 7.323 8.270 -0.055 0.019 0.433 79 L N -0.194 120.853 121.223 -0.293 0.000 2.046 79 L HA -0.270 3.974 4.340 -0.160 0.000 0.208 79 L C 1.758 178.440 176.870 -0.313 0.000 1.077 79 L CA 3.222 57.919 54.840 -0.239 0.000 0.747 79 L CB -0.162 41.820 42.059 -0.129 0.000 0.896 79 L HN -0.040 8.058 8.230 -0.220 0.000 0.432 80 I N -2.188 118.124 120.570 -0.429 0.000 2.335 80 I HA -0.455 3.564 4.170 -0.252 0.000 0.251 80 I C 1.815 177.839 176.117 -0.154 0.000 1.129 80 I CA 2.098 63.238 61.300 -0.267 0.000 1.402 80 I CB -1.460 36.451 38.000 -0.147 0.000 1.069 80 I HN -0.657 7.158 8.210 -0.523 0.082 0.424 81 G N -0.829 107.818 108.800 -0.255 0.000 2.396 81 G HA2 -0.240 3.677 3.960 -0.071 0.000 0.214 81 G HA3 -0.240 3.523 3.960 -0.328 0.000 0.214 81 G C 1.327 176.128 174.900 -0.165 0.000 1.166 81 G CA 1.838 46.817 45.100 -0.202 0.000 0.793 81 G HN 0.522 8.445 8.290 -0.415 0.118 0.533 82 E N 2.325 122.404 120.200 -0.201 0.000 2.160 82 E HA -0.294 3.982 4.350 -0.123 0.000 0.195 82 E C 2.498 179.040 176.600 -0.097 0.000 0.991 82 E CA 2.151 58.469 56.400 -0.137 0.000 0.810 82 E CB -0.716 28.907 29.700 -0.129 0.000 0.742 82 E HN -0.092 8.038 8.360 -0.272 0.067 0.466 83 L N -0.146 121.017 121.223 -0.100 0.000 1.976 83 L HA -0.330 3.974 4.340 -0.059 0.000 0.209 83 L C 1.783 178.628 176.870 -0.041 0.000 1.071 83 L CA 3.445 58.246 54.840 -0.065 0.000 0.746 83 L CB -0.774 41.248 42.059 -0.061 0.000 0.890 83 L HN 0.490 8.412 8.230 -0.135 0.227 0.432 84 A N -3.114 119.687 122.820 -0.032 0.000 2.019 84 A HA -0.308 4.011 4.320 -0.002 0.000 0.219 84 A C 1.985 179.559 177.584 -0.017 0.000 1.164 84 A CA 2.949 54.980 52.037 -0.011 0.000 0.644 84 A CB -0.853 18.151 19.000 0.007 0.000 0.805 84 A HN -0.423 7.702 8.150 -0.042 0.000 0.449 85 K N -1.782 118.599 120.400 -0.033 0.000 2.044 85 K HA -0.211 4.095 4.320 -0.022 0.000 0.204 85 K C 1.912 178.491 176.600 -0.036 0.000 1.049 85 K CA 2.837 59.104 56.287 -0.033 0.000 0.945 85 K CB 0.144 32.616 32.500 -0.046 0.000 0.724 85 K HN -0.500 7.695 8.250 -0.046 0.027 0.440 86 E N -0.212 119.961 120.200 -0.045 0.000 2.058 86 E HA -0.370 3.951 4.350 -0.048 0.000 0.194 86 E C 2.622 179.193 176.600 -0.048 0.000 0.997 86 E CA 2.972 59.342 56.400 -0.049 0.000 0.801 86 E CB -0.324 29.343 29.700 -0.056 0.000 0.746 86 E HN -0.023 8.193 8.360 -0.051 0.113 0.450 87 I N -3.175 117.371 120.570 -0.039 0.000 2.315 87 I HA -0.363 3.777 4.170 -0.050 0.000 0.251 87 I C 0.646 176.746 176.117 -0.027 0.000 1.125 87 I CA 1.904 63.184 61.300 -0.033 0.000 1.392 87 I CB -0.040 37.954 38.000 -0.010 0.000 1.065 87 I HN -0.268 7.921 8.210 -0.035 0.000 0.424 88 R N -2.201 118.286 120.500 -0.022 0.000 2.048 88 R HA -0.099 4.233 4.340 -0.013 0.000 0.221 88 R C 0.695 176.982 176.300 -0.022 0.000 1.174 88 R CA 1.627 57.717 56.100 -0.017 0.000 0.971 88 R CB 1.052 31.346 30.300 -0.011 0.000 0.863 88 R HN -0.403 7.703 8.270 -0.024 0.150 0.439 89 K N -3.300 117.085 120.400 -0.025 0.000 3.109 89 K HA 0.292 4.598 4.320 -0.023 0.000 0.214 89 K C 0.357 176.937 176.600 -0.033 0.000 1.196 89 K CA -0.824 55.448 56.287 -0.026 0.000 1.115 89 K CB -0.499 31.989 32.500 -0.021 0.000 1.103 89 K HN 0.069 8.303 8.250 -0.026 0.000 0.467 90 K N 2.007 122.382 120.400 -0.042 0.000 1.990 90 K HA -0.364 4.175 4.320 -0.052 -0.251 0.225 90 K C 0.232 176.806 176.600 -0.043 0.000 1.053 90 K CA 3.020 59.276 56.287 -0.051 0.000 0.982 90 K CB -0.006 32.452 32.500 -0.071 0.000 0.734 90 K HN -0.390 7.763 8.250 -0.043 0.071 0.448 91 K N -5.572 114.804 120.400 -0.040 0.000 2.734 91 K HA 0.217 4.520 4.320 -0.028 0.000 0.200 91 K C -1.293 175.291 176.600 -0.025 0.000 1.120 91 K CA -0.858 55.411 56.287 -0.030 0.000 1.067 91 K CB 0.088 32.571 32.500 -0.029 0.000 0.771 91 K HN -0.117 8.106 8.250 -0.044 0.000 0.481 92 D N 0.726 121.110 120.400 -0.026 0.000 2.736 92 D HA -0.099 4.529 4.640 -0.020 0.000 0.228 92 D C 0.557 176.847 176.300 -0.015 0.000 1.077 92 D CA 1.280 55.268 54.000 -0.021 0.000 1.096 92 D CB -1.730 39.057 40.800 -0.021 0.000 1.138 92 D HN 0.159 8.417 8.370 -0.030 0.093 0.461 93 L N -3.713 117.502 121.223 -0.014 0.000 3.229 93 L HA 0.414 4.748 4.340 -0.010 0.000 0.286 93 L C -0.382 176.482 176.870 -0.009 0.000 1.239 93 L CA 0.266 55.099 54.840 -0.011 0.000 1.035 93 L CB 0.204 42.256 42.059 -0.012 0.000 1.408 93 L HN 0.192 8.341 8.230 -0.015 0.072 0.593 94 K N -3.596 116.798 120.400 -0.010 0.000 3.035 94 K HA 0.092 4.408 4.320 -0.006 0.000 0.186 94 K C -0.484 176.111 176.600 -0.007 0.000 1.903 94 K CA -0.093 56.189 56.287 -0.008 0.000 1.445 94 K CB 1.892 34.387 32.500 -0.008 0.000 2.187 94 K HN -0.139 8.015 8.250 -0.011 0.089 0.619 95 I N -0.947 119.617 120.570 -0.010 0.000 2.573 95 I HA -0.028 4.137 4.170 -0.008 0.000 0.298 95 I C -2.199 173.910 176.117 -0.014 0.000 1.836 95 I CA 0.821 62.116 61.300 -0.009 0.000 1.009 95 I CB 1.927 39.923 38.000 -0.005 0.000 1.590 95 I HN -0.385 7.817 8.210 -0.012 0.000 0.532 96 R N 3.132 123.622 120.500 -0.016 0.000 2.570 96 R HA 0.149 4.473 4.340 -0.027 0.000 0.203 96 R C -0.810 175.477 176.300 -0.021 0.000 0.968 96 R CA 0.130 56.214 56.100 -0.027 0.000 1.514 96 R CB 2.523 32.799 30.300 -0.041 0.000 1.719 96 R HN 0.414 8.726 8.270 -0.011 -0.049 0.503 97 K N 1.652 122.047 120.400 -0.008 0.000 2.206 97 K HA 0.257 4.586 4.320 0.014 0.000 0.264 97 K C -0.568 176.040 176.600 0.013 0.000 0.967 97 K CA -0.293 55.998 56.287 0.007 0.000 0.844 97 K CB 0.629 33.133 32.500 0.007 0.000 1.099 97 K HN -0.259 7.986 8.250 -0.008 0.000 0.441 98 K N 0.000 120.415 120.400 0.024 0.000 2.780 98 K HA 0.000 4.329 4.320 0.015 0.000 0.191 98 K CA 0.000 56.299 56.287 0.020 0.000 0.838 98 K CB 0.000 32.510 32.500 0.016 0.000 1.064 98 K HN 0.000 8.272 8.250 0.036 0.000 0.543