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 1eik_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKREILKHQL VPEHVILNES EAKRVLKELD AHPEQLPKIK TTDPVAKAIG DATA SEQUENCE AKRGDIVKII RKSPTAEEFV TYRLVQD 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 4.482 4.480 0.003 0.000 0.000 1 M C 0.000 176.302 176.300 0.003 0.000 0.000 1 M CA 0.000 55.301 55.300 0.002 0.000 0.000 1 M CB 0.000 32.601 32.600 0.002 0.000 0.000 2 K N 0.559 120.961 120.400 0.003 0.000 3.096 2 K HA -0.235 4.087 4.320 0.004 0.000 0.266 2 K C -0.708 175.895 176.600 0.004 0.000 1.043 2 K CA 1.134 57.423 56.287 0.004 0.000 0.758 2 K CB -0.815 31.686 32.500 0.003 0.000 1.260 2 K HN 0.359 8.611 8.250 0.003 0.000 0.481 3 R N -0.595 119.908 120.500 0.005 0.000 2.039 3 R HA 0.059 4.402 4.340 0.004 0.000 0.218 3 R C 0.554 176.857 176.300 0.005 0.000 1.220 3 R CA 0.887 56.989 56.100 0.005 0.000 0.993 3 R CB 0.425 30.727 30.300 0.005 0.000 0.881 3 R HN -0.065 8.208 8.270 0.005 0.000 0.450 4 E N -0.981 119.223 120.200 0.007 0.000 2.423 4 E HA 0.350 4.704 4.350 0.007 0.000 0.269 4 E C -1.333 175.273 176.600 0.011 0.000 0.948 4 E CA -0.533 55.872 56.400 0.008 0.000 0.802 4 E CB 2.353 32.057 29.700 0.008 0.000 1.339 4 E HN -0.370 7.994 8.360 0.008 0.000 0.445 5 I N -3.369 117.208 120.570 0.012 0.000 3.354 5 I HA 0.471 4.653 4.170 0.021 0.000 0.316 5 I C -1.467 174.662 176.117 0.019 0.000 1.182 5 I CA -0.891 60.419 61.300 0.018 0.000 0.942 5 I CB 2.031 40.042 38.000 0.018 0.000 1.299 5 I HN -0.249 7.967 8.210 0.010 0.000 0.473 6 L N -3.263 117.977 121.223 0.029 0.000 2.416 6 L HA 0.303 4.651 4.340 0.013 0.000 0.274 6 L C -0.529 176.364 176.870 0.038 0.000 1.435 6 L CA -0.323 54.532 54.840 0.026 0.000 0.668 6 L CB 0.789 42.863 42.059 0.026 0.000 0.928 6 L HN 0.320 8.572 8.230 0.037 0.000 0.519 7 K N -0.553 119.869 120.400 0.037 0.000 11.046 7 K HA -0.470 3.876 4.320 0.044 0.000 0.528 7 K C -0.755 175.954 176.600 0.181 0.000 0.384 7 K CA 1.708 58.025 56.287 0.050 0.000 1.939 7 K CB -0.777 31.699 32.500 -0.040 0.000 0.775 7 K HN 0.225 8.493 8.250 0.029 0.000 1.232 8 H N 0.010 119.079 119.070 -0.000 0.000 2.458 8 H HA 0.187 4.742 4.556 -0.002 0.000 0.330 8 H C 0.341 175.674 175.328 0.008 0.000 1.111 8 H CA -0.896 55.153 56.048 0.002 0.000 1.245 8 H CB 0.945 30.710 29.762 0.005 0.000 1.456 8 H HN 0.017 8.344 8.280 0.137 0.036 0.488 9 Q N 3.022 122.855 119.800 0.054 0.000 1.993 9 Q HA -0.198 4.163 4.340 0.036 0.000 0.202 9 Q C 0.467 176.489 176.000 0.035 0.000 0.984 9 Q CA 2.129 57.947 55.803 0.024 0.000 0.837 9 Q CB 0.326 29.054 28.738 -0.017 0.000 0.902 9 Q HN 0.469 8.724 8.270 -0.026 0.000 0.423 10 L N -1.551 119.683 121.223 0.019 0.000 2.505 10 L HA 0.072 4.430 4.340 0.030 0.000 0.226 10 L C -1.101 175.820 176.870 0.085 0.000 1.211 10 L CA -0.175 54.685 54.840 0.034 0.000 0.828 10 L CB 0.790 42.852 42.059 0.006 0.000 1.331 10 L HN -0.570 7.644 8.230 -0.026 0.000 0.513 11 V N -4.703 115.262 119.914 0.084 0.000 2.925 11 V HA 0.417 4.632 4.120 0.159 0.000 0.311 11 V C -2.037 174.119 176.094 0.104 0.000 1.104 11 V CA -3.692 58.689 62.300 0.135 0.000 0.954 11 V CB 0.132 32.065 31.823 0.182 0.000 1.022 11 V HN -0.210 8.012 8.190 0.053 0.000 0.427 12 P HA 0.187 4.647 4.420 0.066 0.000 0.279 12 P C -1.302 175.960 177.300 -0.062 0.000 1.282 12 P CA -0.862 62.297 63.100 0.098 0.000 0.788 12 P CB 1.629 33.430 31.700 0.168 0.000 1.139 13 E N -1.004 119.159 120.200 -0.060 0.000 2.089 13 E HA 0.094 4.220 4.350 -0.374 0.000 0.284 13 E C -1.082 175.464 176.600 -0.089 0.000 1.023 13 E CA -0.522 55.770 56.400 -0.180 0.000 0.819 13 E CB 0.980 30.636 29.700 -0.074 0.000 1.076 13 E HN 0.144 8.515 8.360 0.018 0.000 0.396 14 H N 5.546 124.615 119.070 -0.002 0.000 2.594 14 H HA 0.434 5.160 4.556 -0.030 -0.188 0.304 14 H C -0.534 174.771 175.328 -0.039 0.000 1.068 14 H CA -1.324 54.710 56.048 -0.023 0.000 1.308 14 H CB 0.581 30.330 29.762 -0.021 0.000 1.409 14 H HN 0.254 8.021 8.280 -0.854 0.000 0.460 15 V N 4.121 124.050 119.914 0.024 0.000 2.715 15 V HA 0.220 4.334 4.120 -0.010 0.000 0.310 15 V C -1.075 174.978 176.094 -0.068 0.000 1.054 15 V CA -2.371 59.913 62.300 -0.026 0.000 0.928 15 V CB 2.947 34.746 31.823 -0.039 0.000 1.007 15 V HN 0.911 8.983 8.190 0.007 0.123 0.437 16 I N 4.004 124.544 120.570 -0.051 0.000 2.315 16 I HA 0.199 4.440 4.170 -0.085 -0.122 0.291 16 I C -0.419 175.657 176.117 -0.068 0.000 1.006 16 I CA -0.248 61.014 61.300 -0.062 0.000 1.265 16 I CB 0.609 38.590 38.000 -0.031 0.000 1.387 16 I HN 0.197 8.388 8.210 -0.031 0.000 0.475 17 L N 7.489 128.655 121.223 -0.096 0.000 2.331 17 L HA 0.298 4.617 4.340 -0.035 0.000 0.275 17 L C -1.405 175.452 176.870 -0.022 0.000 1.022 17 L CA -1.334 53.470 54.840 -0.060 0.000 0.812 17 L CB 3.530 45.533 42.059 -0.093 0.000 1.257 17 L HN 1.028 9.070 8.230 -0.127 0.112 0.435 18 N N 0.517 119.219 118.700 0.005 0.000 2.529 18 N HA 0.007 4.749 4.740 0.003 0.000 0.278 18 N C 0.743 176.268 175.510 0.026 0.000 1.146 18 N CA 0.037 53.094 53.050 0.012 0.000 0.980 18 N CB 0.820 39.316 38.487 0.015 0.000 1.124 18 N HN 0.291 8.678 8.380 0.013 0.000 0.458 19 E N 3.885 124.097 120.200 0.020 0.000 2.187 19 E HA -0.504 3.865 4.350 0.031 0.000 0.199 19 E C 1.192 177.817 176.600 0.041 0.000 1.004 19 E CA 4.181 60.596 56.400 0.026 0.000 0.813 19 E CB -0.006 29.700 29.700 0.011 0.000 0.736 19 E HN 0.794 9.160 8.360 0.011 0.000 0.468 20 S N -1.418 114.305 115.700 0.038 0.000 2.348 20 S HA -0.187 4.311 4.470 0.047 0.000 0.219 20 S C 1.847 176.484 174.600 0.061 0.000 1.033 20 S CA 2.761 60.988 58.200 0.045 0.000 0.974 20 S CB -0.418 62.802 63.200 0.033 0.000 0.868 20 S HN -0.252 8.049 8.310 0.029 0.026 0.459 21 E N 1.942 122.179 120.200 0.061 0.000 2.077 21 E HA -0.290 4.102 4.350 0.070 0.000 0.193 21 E C 2.035 178.715 176.600 0.133 0.000 0.989 21 E CA 2.712 59.159 56.400 0.079 0.000 0.800 21 E CB -0.257 29.482 29.700 0.065 0.000 0.746 21 E HN 0.015 8.342 8.360 0.048 0.062 0.452 22 A N -2.211 120.698 122.820 0.147 0.000 2.015 22 A HA -0.186 4.403 4.320 0.448 0.000 0.219 22 A C 1.935 179.651 177.584 0.221 0.000 1.163 22 A CA 2.834 55.028 52.037 0.260 0.000 0.646 22 A CB -0.631 18.478 19.000 0.181 0.000 0.806 22 A HN 0.757 8.847 8.150 0.099 0.119 0.448 23 K N -0.801 119.687 120.400 0.146 0.000 2.002 23 K HA -0.313 4.122 4.320 0.190 0.000 0.209 23 K C 2.209 178.887 176.600 0.129 0.000 1.048 23 K CA 3.926 60.306 56.287 0.155 0.000 0.930 23 K CB -0.108 32.468 32.500 0.126 0.000 0.714 23 K HN -0.447 7.741 8.250 0.118 0.133 0.438 24 R N -1.290 119.261 120.500 0.084 0.000 2.081 24 R HA -0.294 4.059 4.340 0.022 0.000 0.235 24 R C 2.331 178.631 176.300 -0.000 0.000 1.131 24 R CA 3.077 59.199 56.100 0.036 0.000 0.960 24 R CB -0.546 29.773 30.300 0.031 0.000 0.856 24 R HN -0.512 7.810 8.270 0.088 0.000 0.436 25 V N 1.137 121.061 119.914 0.017 0.000 2.261 25 V HA -0.509 3.558 4.120 -0.088 0.000 0.246 25 V C 2.150 178.106 176.094 -0.230 0.000 1.047 25 V CA 4.585 66.831 62.300 -0.091 0.000 1.015 25 V CB -0.249 31.564 31.823 -0.016 0.000 0.642 25 V HN -0.571 7.668 8.190 0.081 0.000 0.446 26 L N -1.205 119.920 121.223 -0.164 0.000 1.990 26 L HA -0.488 3.674 4.340 -0.297 0.000 0.213 26 L C 2.420 179.224 176.870 -0.110 0.000 1.072 26 L CA 3.638 58.395 54.840 -0.138 0.000 0.755 26 L CB -0.220 41.886 42.059 0.078 0.000 0.889 26 L HN 0.092 8.206 8.230 -0.015 0.107 0.432 27 K N -2.630 117.717 120.400 -0.088 0.000 2.155 27 K HA -0.246 4.188 4.320 -0.197 -0.232 0.203 27 K C 2.673 179.195 176.600 -0.130 0.000 1.052 27 K CA 2.289 58.477 56.287 -0.166 0.000 0.948 27 K CB -0.413 31.942 32.500 -0.241 0.000 0.728 27 K HN -0.466 7.768 8.250 -0.027 0.000 0.448 28 E N -0.567 119.567 120.200 -0.110 0.000 2.110 28 E HA -0.261 4.038 4.350 -0.084 0.000 0.193 28 E C 2.086 178.616 176.600 -0.117 0.000 0.988 28 E CA 2.569 58.909 56.400 -0.099 0.000 0.804 28 E CB -0.136 29.513 29.700 -0.085 0.000 0.745 28 E HN 0.022 8.093 8.360 -0.100 0.229 0.458 29 L N -2.980 118.150 121.223 -0.154 0.000 2.552 29 L HA -0.072 4.179 4.340 -0.149 0.000 0.227 29 L C -0.479 176.318 176.870 -0.121 0.000 1.146 29 L CA 0.780 55.524 54.840 -0.160 0.000 0.858 29 L CB 0.240 42.164 42.059 -0.225 0.000 0.969 29 L HN -0.026 7.878 8.230 -0.176 0.220 0.451 30 D N -3.304 117.029 120.400 -0.111 0.000 2.865 30 D HA -0.317 4.328 4.640 -0.099 -0.064 0.231 30 D C -1.608 174.644 176.300 -0.081 0.000 1.069 30 D CA 0.437 54.381 54.000 -0.093 0.000 0.761 30 D CB -1.039 39.716 40.800 -0.075 0.000 1.081 30 D HN -0.406 7.661 8.370 -0.121 0.231 0.440 31 A N -5.053 117.712 122.820 -0.092 0.000 2.544 31 A HA 0.089 4.387 4.320 -0.037 0.000 0.291 31 A C -2.921 174.657 177.584 -0.009 0.000 1.055 31 A CA -0.483 51.527 52.037 -0.044 0.000 0.651 31 A CB 2.595 21.585 19.000 -0.017 0.000 1.296 31 A HN -0.531 7.548 8.150 -0.119 0.000 0.431 32 H N -1.989 117.074 119.070 -0.012 0.000 2.731 32 H HA 0.627 5.182 4.556 -0.002 0.000 0.368 32 H C -0.516 174.822 175.328 0.015 0.000 1.168 32 H CA -2.308 53.740 56.048 0.001 0.000 1.181 32 H CB 2.909 32.673 29.762 0.003 0.000 1.743 32 H HN 0.199 8.552 8.280 0.120 0.000 0.547 33 P HA -0.199 4.277 4.420 0.094 0.000 0.218 33 P C 0.667 177.984 177.300 0.028 0.000 1.148 33 P CA 2.290 65.426 63.100 0.060 0.000 0.822 33 P CB 0.298 32.006 31.700 0.014 0.000 0.784 34 E N -4.341 115.857 120.200 -0.003 0.000 2.118 34 E HA -0.334 4.011 4.350 -0.010 0.000 0.195 34 E C 1.370 177.988 176.600 0.031 0.000 0.992 34 E CA 2.375 58.777 56.400 0.002 0.000 0.804 34 E CB -1.953 27.742 29.700 -0.009 0.000 0.741 34 E HN 0.536 8.849 8.360 -0.045 0.021 0.458 35 Q N -0.679 119.156 119.800 0.057 0.000 1.994 35 Q HA -0.124 4.240 4.340 0.039 0.000 0.198 35 Q C 1.158 177.185 176.000 0.045 0.000 0.976 35 Q CA 1.274 57.108 55.803 0.051 0.000 0.828 35 Q CB 0.836 29.610 28.738 0.059 0.000 0.894 35 Q HN -0.654 7.546 8.270 0.086 0.122 0.432 36 L N -0.396 120.861 121.223 0.056 0.000 2.477 36 L HA -0.166 4.206 4.340 0.053 0.000 0.289 36 L C -2.118 174.780 176.870 0.046 0.000 1.279 36 L CA -0.119 54.756 54.840 0.058 0.000 0.825 36 L CB -1.100 41.009 42.059 0.084 0.000 1.085 36 L HN -0.386 7.886 8.230 0.069 0.000 0.548 37 P HA 0.125 4.558 4.420 0.023 0.000 0.285 37 P C -1.874 175.441 177.300 0.026 0.000 1.259 37 P CA -0.726 62.391 63.100 0.029 0.000 0.794 37 P CB 0.647 32.362 31.700 0.025 0.000 0.940 38 K N 1.446 121.855 120.400 0.015 0.000 2.376 38 K HA 0.315 4.716 4.320 0.011 -0.075 0.257 38 K C -1.099 175.501 176.600 -0.001 0.000 0.939 38 K CA -2.084 54.208 56.287 0.008 0.000 0.809 38 K CB 1.850 34.353 32.500 0.005 0.000 1.121 38 K HN 0.021 8.279 8.250 0.012 0.000 0.425 39 I N 4.094 124.660 120.570 -0.006 0.000 2.353 39 I HA 0.025 4.189 4.170 -0.010 0.000 0.293 39 I C 0.123 176.232 176.117 -0.013 0.000 0.992 39 I CA -3.344 57.949 61.300 -0.012 0.000 1.268 39 I CB 0.167 38.155 38.000 -0.020 0.000 1.387 39 I HN -0.039 8.167 8.210 -0.007 0.000 0.478 40 K N 6.000 126.393 120.400 -0.012 0.000 2.414 40 K HA 0.170 4.755 4.320 -0.010 -0.271 0.272 40 K C 2.466 179.059 176.600 -0.013 0.000 0.993 40 K CA 0.004 56.285 56.287 -0.011 0.000 0.964 40 K CB 0.052 32.547 32.500 -0.009 0.000 0.925 40 K HN 0.440 8.684 8.250 -0.011 0.000 0.487 41 T N -0.199 114.348 114.554 -0.012 0.000 2.977 41 T HA -0.289 4.052 4.350 -0.014 0.000 0.271 41 T C 0.554 175.247 174.700 -0.011 0.000 1.105 41 T CA 3.503 65.596 62.100 -0.012 0.000 1.116 41 T CB -0.282 68.580 68.868 -0.010 0.000 0.878 41 T HN 0.448 8.682 8.240 -0.010 0.000 0.509 42 T N -3.127 111.421 114.554 -0.010 0.000 2.904 42 T HA -0.064 4.280 4.350 -0.009 0.000 0.267 42 T C 0.445 175.139 174.700 -0.011 0.000 1.059 42 T CA 1.165 63.259 62.100 -0.009 0.000 1.137 42 T CB -0.062 68.801 68.868 -0.008 0.000 0.879 42 T HN 0.015 8.199 8.240 -0.010 0.050 0.467 43 D N 3.177 123.569 120.400 -0.013 0.000 2.362 43 D HA 0.248 4.880 4.640 -0.014 0.000 0.242 43 D C 0.047 176.335 176.300 -0.020 0.000 1.132 43 D CA -1.324 52.666 54.000 -0.016 0.000 0.907 43 D CB 0.251 41.040 40.800 -0.017 0.000 1.195 43 D HN -0.657 7.560 8.370 -0.013 0.145 0.429 44 P HA -0.281 4.127 4.420 -0.021 0.000 0.221 44 P C 0.632 177.910 177.300 -0.036 0.000 1.141 44 P CA 2.084 65.168 63.100 -0.026 0.000 0.794 44 P CB 0.107 31.790 31.700 -0.029 0.000 0.764 45 V N -0.394 119.496 119.914 -0.040 0.000 2.282 45 V HA -0.438 3.641 4.120 -0.069 0.000 0.249 45 V C 1.227 177.298 176.094 -0.039 0.000 1.057 45 V CA 3.285 65.556 62.300 -0.049 0.000 1.032 45 V CB -0.595 31.203 31.823 -0.041 0.000 0.645 45 V HN -0.096 8.015 8.190 -0.035 0.058 0.447 46 A N -2.410 120.394 122.820 -0.027 0.000 1.872 46 A HA -0.271 4.037 4.320 -0.021 0.000 0.214 46 A C 2.107 179.681 177.584 -0.016 0.000 1.187 46 A CA 2.862 54.887 52.037 -0.020 0.000 0.614 46 A CB -0.187 18.804 19.000 -0.015 0.000 0.826 46 A HN -0.488 7.643 8.150 -0.025 0.004 0.442 47 K N -3.264 117.126 120.400 -0.016 0.000 2.160 47 K HA -0.320 3.996 4.320 -0.007 0.000 0.206 47 K C 0.988 177.583 176.600 -0.009 0.000 1.047 47 K CA 1.438 57.719 56.287 -0.011 0.000 0.930 47 K CB -0.185 32.309 32.500 -0.010 0.000 0.720 47 K HN -0.549 7.690 8.250 -0.017 0.000 0.450 48 A N -1.180 121.629 122.820 -0.018 0.000 2.354 48 A HA 0.142 4.464 4.320 0.002 0.000 0.269 48 A C -0.342 177.241 177.584 -0.002 0.000 1.109 48 A CA -0.623 51.405 52.037 -0.015 0.000 0.800 48 A CB 0.445 19.409 19.000 -0.060 0.000 1.045 48 A HN 0.191 8.106 8.150 -0.027 0.219 0.489 49 I N -5.381 115.207 120.570 0.029 0.000 6.220 49 I HA -0.468 3.727 4.170 0.042 0.000 0.127 49 I C -0.106 176.016 176.117 0.010 0.000 1.787 49 I CA -0.046 61.274 61.300 0.032 0.000 2.227 49 I CB -2.107 35.917 38.000 0.041 0.000 3.387 49 I HN 0.574 8.813 8.210 0.049 0.000 0.224 50 G N -2.122 106.681 108.800 0.005 0.000 2.449 50 G HA2 -0.494 3.535 3.960 -0.002 0.000 0.304 50 G HA3 -0.494 3.467 3.960 0.001 0.000 0.304 50 G C 0.122 175.018 174.900 -0.005 0.000 0.962 50 G CA 0.366 45.465 45.100 -0.000 0.000 0.943 50 G HN -0.401 7.848 8.290 0.007 0.045 0.514 51 A N -0.894 121.920 122.820 -0.010 0.000 2.466 51 A HA -0.145 4.167 4.320 -0.014 0.000 0.238 51 A C -1.654 175.923 177.584 -0.013 0.000 1.074 51 A CA 0.817 52.845 52.037 -0.014 0.000 0.774 51 A CB 1.624 20.610 19.000 -0.022 0.000 1.015 51 A HN -0.443 7.682 8.150 -0.011 0.019 0.498 52 K N -1.733 118.660 120.400 -0.012 0.000 2.350 52 K HA 0.166 4.480 4.320 -0.010 0.000 0.241 52 K C -0.977 175.617 176.600 -0.011 0.000 0.994 52 K CA -2.887 53.394 56.287 -0.010 0.000 0.839 52 K CB 1.926 34.421 32.500 -0.008 0.000 1.244 52 K HN -0.205 8.036 8.250 -0.014 0.000 0.443 53 R N 1.571 122.066 120.500 -0.009 0.000 2.633 53 R HA -0.449 3.986 4.340 -0.010 -0.101 0.357 53 R C 0.532 176.827 176.300 -0.009 0.000 0.923 53 R CA 1.568 57.663 56.100 -0.009 0.000 1.046 53 R CB -1.859 28.436 30.300 -0.008 0.000 0.924 53 R HN 0.390 8.654 8.270 -0.009 0.000 0.413 54 G N 6.347 115.141 108.800 -0.010 0.000 2.151 54 G HA2 -0.315 3.639 3.960 -0.010 0.000 0.140 54 G HA3 -0.315 3.640 3.960 -0.009 0.000 0.140 54 G C -1.645 173.250 174.900 -0.009 0.000 1.020 54 G CA -0.485 44.610 45.100 -0.009 0.000 0.688 54 G HN 0.828 9.000 8.290 -0.011 0.111 0.500 55 D N 0.216 120.608 120.400 -0.013 0.000 2.391 55 D HA 0.358 4.989 4.640 -0.015 0.000 0.245 55 D C -1.343 174.940 176.300 -0.028 0.000 1.069 55 D CA -0.167 53.821 54.000 -0.019 0.000 0.831 55 D CB 2.936 43.723 40.800 -0.021 0.000 1.204 55 D HN -0.381 7.981 8.370 -0.014 0.000 0.503 56 I N 4.468 125.016 120.570 -0.037 0.000 2.428 56 I HA 0.512 4.881 4.170 -0.041 -0.224 0.296 56 I C -1.300 174.723 176.117 -0.157 0.000 0.985 56 I CA -0.604 60.658 61.300 -0.063 0.000 1.260 56 I CB 2.059 40.052 38.000 -0.012 0.000 1.389 56 I HN -0.098 8.094 8.210 -0.029 0.000 0.484 57 V N 6.073 125.874 119.914 -0.188 0.000 2.547 57 V HA 0.830 5.030 4.120 -0.203 -0.202 0.299 57 V C -2.388 173.442 176.094 -0.440 0.000 1.040 57 V CA -2.377 59.788 62.300 -0.225 0.000 0.913 57 V CB 3.828 35.588 31.823 -0.105 0.000 0.992 57 V HN 1.060 9.057 8.190 -0.128 0.117 0.449 58 K N 8.829 128.964 120.400 -0.442 0.000 2.293 58 K HA 0.361 4.196 4.320 -0.809 0.000 0.267 58 K C -1.601 174.970 176.600 -0.049 0.000 1.010 58 K CA -1.742 54.255 56.287 -0.483 0.000 0.875 58 K CB 0.243 32.478 32.500 -0.441 0.000 1.106 58 K HN 1.136 9.081 8.250 -0.279 0.138 0.450 59 I N 8.035 128.656 120.570 0.085 0.000 2.406 59 I HA 0.605 5.131 4.170 0.149 -0.267 0.290 59 I C -1.115 175.106 176.117 0.174 0.000 0.999 59 I CA -1.261 60.129 61.300 0.149 0.000 1.124 59 I CB 2.381 40.472 38.000 0.152 0.000 1.289 59 I HN -0.247 8.049 8.210 0.142 0.000 0.441 60 I N 6.723 127.380 120.570 0.145 0.000 2.441 60 I HA 0.426 4.850 4.170 0.165 -0.156 0.295 60 I C -0.936 175.265 176.117 0.140 0.000 0.994 60 I CA -1.083 60.302 61.300 0.142 0.000 1.144 60 I CB 2.170 40.234 38.000 0.108 0.000 1.314 60 I HN -0.270 8.014 8.210 0.123 0.000 0.445 61 R N 6.054 126.659 120.500 0.175 0.000 2.343 61 R HA 0.383 4.806 4.340 0.139 0.000 0.320 61 R C -1.094 175.307 176.300 0.168 0.000 0.956 61 R CA -1.418 54.783 56.100 0.168 0.000 0.836 61 R CB 1.801 32.206 30.300 0.174 0.000 1.151 61 R HN 0.970 9.230 8.270 0.209 0.136 0.450 62 K N 5.999 126.472 120.400 0.121 0.000 2.201 62 K HA 0.247 4.735 4.320 0.115 -0.099 0.278 62 K C -0.648 176.008 176.600 0.093 0.000 1.027 62 K CA -0.494 55.854 56.287 0.101 0.000 0.909 62 K CB 0.752 33.291 32.500 0.066 0.000 1.062 62 K HN 0.434 8.748 8.250 0.107 0.000 0.465 63 S N 2.749 118.510 115.700 0.102 0.000 2.667 63 S HA 0.523 5.027 4.470 0.058 0.000 0.292 63 S C -2.310 172.329 174.600 0.064 0.000 1.126 63 S CA -2.115 56.133 58.200 0.080 0.000 0.881 63 S CB 2.198 65.457 63.200 0.098 0.000 1.132 63 S HN 0.474 8.766 8.310 0.117 0.088 0.492 64 P HA 0.030 4.467 4.420 0.029 0.000 0.268 64 P C -1.455 175.871 177.300 0.044 0.000 1.204 64 P CA 1.106 64.228 63.100 0.035 0.000 0.768 64 P CB -0.089 31.626 31.700 0.024 0.000 0.842 65 T N -0.118 114.458 114.554 0.035 0.000 4.474 65 T HA -0.332 4.034 4.350 0.027 0.000 0.330 65 T C -0.692 174.032 174.700 0.040 0.000 0.771 65 T CA 0.377 62.498 62.100 0.034 0.000 1.998 65 T CB -1.476 67.414 68.868 0.036 0.000 1.908 65 T HN 0.119 8.377 8.240 0.029 0.000 0.965 66 A N -3.605 119.238 122.820 0.038 0.000 2.640 66 A HA -0.421 3.922 4.320 0.038 0.000 0.300 66 A C -1.384 176.232 177.584 0.052 0.000 1.499 66 A CA 1.381 53.441 52.037 0.038 0.000 0.759 66 A CB -1.023 17.992 19.000 0.025 0.000 1.048 66 A HN 0.120 8.291 8.150 0.035 0.000 0.450 67 E N -0.806 119.444 120.200 0.083 0.000 2.035 67 E HA 0.120 4.527 4.350 0.094 0.000 0.271 67 E C -1.530 175.177 176.600 0.179 0.000 0.953 67 E CA -0.800 55.680 56.400 0.133 0.000 0.777 67 E CB 1.258 31.072 29.700 0.189 0.000 1.104 67 E HN -0.515 7.889 8.360 0.080 0.004 0.408 68 E N 5.239 125.509 120.200 0.116 0.000 2.151 68 E HA 0.559 5.256 4.350 0.177 -0.241 0.275 68 E C -0.693 175.964 176.600 0.095 0.000 0.936 68 E CA -1.109 55.365 56.400 0.124 0.000 0.777 68 E CB 1.978 31.712 29.700 0.055 0.000 1.108 68 E HN 0.179 8.568 8.360 0.048 0.000 0.401 69 F N 6.592 126.564 119.950 0.038 0.000 2.402 69 F HA 0.241 4.784 4.527 0.026 0.000 0.355 69 F C -1.357 174.475 175.800 0.054 0.000 1.123 69 F CA -0.640 57.382 58.000 0.037 0.000 1.021 69 F CB 2.365 41.386 39.000 0.034 0.000 1.160 69 F HN 1.085 9.470 8.300 0.356 0.129 0.451 70 V N 6.419 126.401 119.914 0.113 0.000 2.513 70 V HA 0.849 5.339 4.120 0.193 -0.253 0.299 70 V C -0.533 175.655 176.094 0.157 0.000 1.035 70 V CA -1.252 61.135 62.300 0.146 0.000 0.889 70 V CB 2.477 34.362 31.823 0.103 0.000 0.988 70 V HN 0.399 8.568 8.190 -0.034 0.000 0.440 71 T N 7.296 121.995 114.554 0.242 0.000 2.928 71 T HA 0.302 4.754 4.350 0.171 0.000 0.296 71 T C -1.838 173.097 174.700 0.390 0.000 1.000 71 T CA -1.442 60.800 62.100 0.236 0.000 0.989 71 T CB 2.203 71.172 68.868 0.168 0.000 1.005 71 T HN 0.606 9.008 8.240 0.269 0.000 0.442 72 Y N 6.131 126.456 120.300 0.040 0.000 2.342 72 Y HA 0.760 5.578 4.550 0.037 -0.246 0.334 72 Y C -0.007 175.909 175.900 0.026 0.000 1.067 72 Y CA -2.232 55.888 58.100 0.035 0.000 1.128 72 Y CB 1.918 40.399 38.460 0.035 0.000 1.200 72 Y HN 0.216 8.684 8.280 0.312 0.000 0.464 73 R N 2.207 122.764 120.500 0.096 0.000 2.513 73 R HA 0.415 4.971 4.340 0.069 -0.175 0.301 73 R C -1.872 174.438 176.300 0.017 0.000 0.968 73 R CA -1.766 54.362 56.100 0.048 0.000 0.872 73 R CB 3.972 34.279 30.300 0.011 0.000 1.177 73 R HN 0.119 8.391 8.270 0.004 0.000 0.444 74 L N 5.473 126.712 121.223 0.026 0.000 2.275 74 L HA 0.201 4.655 4.340 0.003 -0.112 0.288 74 L C -1.834 175.034 176.870 -0.003 0.000 1.046 74 L CA -1.223 53.623 54.840 0.011 0.000 0.805 74 L CB 2.302 44.372 42.059 0.019 0.000 1.193 74 L HN -0.047 8.205 8.230 0.036 0.000 0.426 75 V N 6.639 126.546 119.914 -0.012 0.000 2.439 75 V HA -0.019 4.284 4.120 -0.014 -0.192 0.271 75 V C -1.057 175.031 176.094 -0.011 0.000 1.040 75 V CA 0.135 62.426 62.300 -0.014 0.000 1.002 75 V CB -0.755 31.058 31.823 -0.018 0.000 1.000 75 V HN 0.635 8.692 8.190 -0.015 0.125 0.477 76 Q N 7.532 127.326 119.800 -0.010 0.000 2.413 76 Q HA 0.289 4.623 4.340 -0.010 0.000 0.276 76 Q C -2.120 173.875 176.000 -0.009 0.000 1.099 76 Q CA -2.068 53.729 55.803 -0.009 0.000 0.814 76 Q CB 4.212 32.945 28.738 -0.008 0.000 1.379 76 Q HN -0.375 7.889 8.270 -0.010 0.000 0.436 77 D N 0.000 120.395 120.400 -0.008 0.000 0.000 77 D HA 0.000 4.635 4.640 -0.008 0.000 0.000 77 D CA 0.000 53.995 54.000 -0.008 0.000 0.000 77 D CB 0.000 40.796 40.800 -0.007 0.000 0.000 77 D HN 0.000 8.365 8.370 -0.009 0.000 0.000