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 1eo0_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDSKEVLVHV KNLEKNKSND AAVLEILHVL DKEFVPTEKL LRETKVGVEV DATA SEQUENCE NKFKKSTNVE ISKLVKKMIS SWKDAIN 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 4.506 4.480 0.044 0.000 0.000 1 M C 0.000 176.318 176.300 0.030 0.000 0.000 1 M CA 0.000 55.331 55.300 0.051 0.000 0.000 1 M CB 0.000 32.666 32.600 0.111 0.000 0.000 2 D N 3.639 124.057 120.400 0.030 0.000 2.396 2 D HA 0.404 5.041 4.640 -0.005 0.000 0.225 2 D C 0.100 176.396 176.300 -0.006 0.000 1.121 2 D CA -0.314 53.688 54.000 0.003 0.000 0.853 2 D CB 0.944 41.739 40.800 -0.008 0.000 1.043 2 D HN 0.559 8.957 8.370 0.045 0.000 0.500 3 S N 4.898 120.581 115.700 -0.028 0.000 2.387 3 S HA -0.464 4.151 4.470 -0.072 -0.188 0.230 3 S C 1.242 175.812 174.600 -0.050 0.000 1.035 3 S CA 3.412 61.580 58.200 -0.054 0.000 1.014 3 S CB 0.312 63.473 63.200 -0.065 0.000 0.836 3 S HN 0.312 8.606 8.310 -0.027 0.000 0.466 4 K N 1.491 121.864 120.400 -0.045 0.000 2.032 4 K HA -0.339 3.952 4.320 -0.047 0.000 0.209 4 K C 2.158 178.698 176.600 -0.100 0.000 1.048 4 K CA 3.376 59.630 56.287 -0.056 0.000 0.927 4 K CB -0.631 31.842 32.500 -0.045 0.000 0.712 4 K HN 0.180 8.389 8.250 -0.036 0.019 0.441 5 E N -0.451 119.682 120.200 -0.112 0.000 2.106 5 E HA -0.212 3.962 4.350 -0.294 0.000 0.192 5 E C 2.202 178.594 176.600 -0.347 0.000 0.984 5 E CA 2.523 58.783 56.400 -0.233 0.000 0.806 5 E CB -0.889 28.739 29.700 -0.120 0.000 0.750 5 E HN -0.501 7.739 8.360 -0.068 0.079 0.458 6 V N 1.639 121.510 119.914 -0.072 0.000 2.283 6 V HA -0.412 3.889 4.120 0.302 0.000 0.243 6 V C 2.291 178.374 176.094 -0.018 0.000 1.039 6 V CA 4.965 67.293 62.300 0.047 0.000 1.016 6 V CB 0.036 31.837 31.823 -0.037 0.000 0.650 6 V HN 0.043 8.147 8.190 -0.033 0.067 0.449 7 L N -1.103 120.091 121.223 -0.048 0.000 2.079 7 L HA -0.351 3.996 4.340 0.011 0.000 0.210 7 L C 2.068 178.930 176.870 -0.013 0.000 1.081 7 L CA 3.260 58.093 54.840 -0.013 0.000 0.752 7 L CB -0.636 41.421 42.059 -0.003 0.000 0.896 7 L HN 0.518 8.585 8.230 -0.060 0.127 0.433 8 V N -0.974 118.895 119.914 -0.076 0.000 2.295 8 V HA -0.662 3.437 4.120 -0.036 0.000 0.246 8 V C 1.898 177.990 176.094 -0.003 0.000 1.049 8 V CA 4.767 67.019 62.300 -0.080 0.000 1.024 8 V CB -0.302 31.420 31.823 -0.169 0.000 0.648 8 V HN -0.545 7.558 8.190 -0.120 0.015 0.447 9 H N -0.476 118.621 119.070 0.045 0.000 2.387 9 H HA -0.187 4.580 4.556 0.051 -0.180 0.299 9 H C 3.090 178.451 175.328 0.056 0.000 1.099 9 H CA 1.859 57.946 56.048 0.065 0.000 1.315 9 H CB -0.840 29.000 29.762 0.129 0.000 1.380 9 H HN -0.518 7.550 8.280 -0.224 0.078 0.513 10 V N -0.392 119.616 119.914 0.157 0.000 2.490 10 V HA -0.495 3.703 4.120 0.129 0.000 0.250 10 V C 1.360 177.501 176.094 0.078 0.000 1.061 10 V CA 4.179 66.543 62.300 0.107 0.000 1.064 10 V CB -0.681 31.187 31.823 0.074 0.000 0.670 10 V HN 0.537 8.668 8.190 0.122 0.133 0.461 11 K N 0.279 120.716 120.400 0.061 0.000 2.032 11 K HA -0.358 3.981 4.320 0.033 0.000 0.209 11 K C 2.198 178.819 176.600 0.035 0.000 1.048 11 K CA 3.330 59.641 56.287 0.040 0.000 0.927 11 K CB -0.660 31.856 32.500 0.027 0.000 0.712 11 K HN 0.131 8.249 8.250 0.062 0.169 0.441 12 N N -0.441 118.290 118.700 0.051 0.000 2.084 12 N HA -0.306 4.438 4.740 0.007 0.000 0.190 12 N C 2.318 177.812 175.510 -0.027 0.000 1.030 12 N CA 3.043 56.106 53.050 0.022 0.000 0.849 12 N CB -0.322 38.195 38.487 0.050 0.000 1.012 12 N HN -0.640 7.708 8.380 0.085 0.083 0.423 13 L N 1.487 122.710 121.223 0.001 0.000 2.043 13 L HA -0.412 3.805 4.340 -0.205 0.000 0.212 13 L C 1.897 178.751 176.870 -0.028 0.000 1.075 13 L CA 2.930 57.747 54.840 -0.040 0.000 0.752 13 L CB -0.158 41.973 42.059 0.119 0.000 0.891 13 L HN 0.486 8.578 8.230 0.061 0.174 0.432 14 E N -1.098 119.119 120.200 0.028 0.000 2.070 14 E HA -0.369 4.021 4.350 0.067 0.000 0.197 14 E C 2.288 178.892 176.600 0.006 0.000 1.004 14 E CA 2.824 59.245 56.400 0.036 0.000 0.805 14 E CB -0.381 29.339 29.700 0.033 0.000 0.744 14 E HN 0.584 8.758 8.360 0.041 0.211 0.451 15 K N -3.288 117.100 120.400 -0.019 0.000 2.097 15 K HA -0.216 4.097 4.320 -0.012 0.000 0.206 15 K C 1.513 178.079 176.600 -0.057 0.000 1.049 15 K CA 2.421 58.690 56.287 -0.029 0.000 0.933 15 K CB 0.150 32.631 32.500 -0.032 0.000 0.717 15 K HN -0.491 7.664 8.250 -0.018 0.084 0.442 16 N N -3.192 115.428 118.700 -0.133 0.000 2.424 16 N HA 0.004 4.657 4.740 -0.145 0.000 0.178 16 N C 0.198 175.626 175.510 -0.137 0.000 1.060 16 N CA 0.951 53.863 53.050 -0.230 0.000 0.901 16 N CB 0.980 39.164 38.487 -0.506 0.000 0.979 16 N HN -0.584 7.605 8.380 -0.148 0.102 0.451 17 K N 1.427 121.826 120.400 -0.000 0.000 1.895 17 K HA -0.222 4.447 4.320 0.581 0.000 0.229 17 K C -0.117 176.618 176.600 0.224 0.000 1.161 17 K CA 1.246 57.684 56.287 0.251 0.000 1.288 17 K CB -1.681 30.928 32.500 0.182 0.000 0.962 17 K HN 0.204 8.183 8.250 -0.034 0.250 0.326 18 S N 1.460 117.356 115.700 0.326 0.000 2.406 18 S HA -0.211 4.335 4.470 0.127 0.000 0.228 18 S C -0.816 173.867 174.600 0.138 0.000 1.020 18 S CA 1.783 60.100 58.200 0.194 0.000 0.965 18 S CB 0.470 63.788 63.200 0.198 0.000 0.798 18 S HN 0.128 8.786 8.310 0.599 0.012 0.488 19 N N -0.261 118.531 118.700 0.152 0.000 2.444 19 N HA 0.105 4.861 4.740 0.028 0.000 0.262 19 N C -0.876 174.676 175.510 0.070 0.000 0.974 19 N CA -0.291 52.782 53.050 0.038 0.000 0.933 19 N CB 1.768 40.198 38.487 -0.095 0.000 1.137 19 N HN -0.204 8.339 8.380 0.295 0.013 0.498 20 D N 5.365 125.796 120.400 0.051 0.000 2.084 20 D HA -0.163 4.530 4.640 0.087 0.000 0.199 20 D C 0.561 176.879 176.300 0.031 0.000 0.981 20 D CA 3.406 57.439 54.000 0.054 0.000 0.841 20 D CB 0.031 40.851 40.800 0.034 0.000 0.997 20 D HN 0.405 8.796 8.370 0.034 0.000 0.454 21 A N 0.287 123.109 122.820 0.005 0.000 1.872 21 A HA -0.232 4.083 4.320 -0.009 0.000 0.214 21 A C 1.307 178.880 177.584 -0.018 0.000 1.187 21 A CA 2.600 54.632 52.037 -0.009 0.000 0.614 21 A CB -0.623 18.367 19.000 -0.016 0.000 0.826 21 A HN 0.008 8.159 8.150 0.003 0.000 0.442 22 A N -1.636 121.161 122.820 -0.038 0.000 1.859 22 A HA -0.391 3.903 4.320 -0.043 0.000 0.217 22 A C 1.533 179.083 177.584 -0.057 0.000 1.198 22 A CA 3.393 55.395 52.037 -0.059 0.000 0.629 22 A CB -0.990 17.952 19.000 -0.097 0.000 0.830 22 A HN 0.252 8.379 8.150 -0.039 0.000 0.446 23 V N -4.695 115.169 119.914 -0.084 0.000 2.407 23 V HA -0.457 3.634 4.120 -0.050 0.000 0.248 23 V C 1.666 177.792 176.094 0.054 0.000 1.055 23 V CA 3.423 65.706 62.300 -0.029 0.000 1.049 23 V CB -0.273 31.548 31.823 -0.003 0.000 0.662 23 V HN -0.509 7.609 8.190 -0.120 0.000 0.455 24 L N 0.709 121.961 121.223 0.048 0.000 1.989 24 L HA -0.436 3.944 4.340 0.067 0.000 0.211 24 L C 1.898 178.788 176.870 0.033 0.000 1.071 24 L CA 3.777 58.642 54.840 0.043 0.000 0.749 24 L CB -0.167 41.902 42.059 0.016 0.000 0.890 24 L HN -0.595 7.572 8.230 0.034 0.084 0.431 25 E N -1.321 118.885 120.200 0.011 0.000 2.158 25 E HA -0.279 4.083 4.350 0.020 0.000 0.191 25 E C 2.589 179.218 176.600 0.050 0.000 0.982 25 E CA 3.192 59.604 56.400 0.020 0.000 0.823 25 E CB 0.256 29.953 29.700 -0.005 0.000 0.766 25 E HN 0.392 8.631 8.360 -0.001 0.120 0.468 26 I N 1.139 121.725 120.570 0.026 0.000 2.142 26 I HA -0.504 3.682 4.170 0.028 0.000 0.240 26 I C 1.839 177.974 176.117 0.031 0.000 1.078 26 I CA 4.455 65.771 61.300 0.026 0.000 1.343 26 I CB 0.037 38.040 38.000 0.005 0.000 1.046 26 I HN 0.696 8.731 8.210 0.011 0.182 0.405 27 L N -1.373 119.863 121.223 0.021 0.000 2.056 27 L HA -0.551 3.717 4.340 -0.120 0.000 0.207 27 L C 1.509 178.291 176.870 -0.146 0.000 1.078 27 L CA 2.913 57.702 54.840 -0.085 0.000 0.749 27 L CB -0.246 41.783 42.059 -0.049 0.000 0.901 27 L HN 0.544 8.666 8.230 0.042 0.133 0.433 28 H N -0.458 118.543 119.070 -0.115 0.000 2.265 28 H HA -0.343 4.140 4.556 -0.121 0.000 0.295 28 H C 2.766 178.045 175.328 -0.081 0.000 1.084 28 H CA 3.971 59.960 56.048 -0.097 0.000 1.261 28 H CB 0.565 30.297 29.762 -0.050 0.000 1.360 28 H HN -0.519 7.834 8.280 0.122 0.000 0.487 29 V N 0.676 120.619 119.914 0.048 0.000 2.490 29 V HA -0.337 3.780 4.120 -0.005 0.000 0.250 29 V C 1.728 177.821 176.094 -0.003 0.000 1.061 29 V CA 2.978 65.288 62.300 0.016 0.000 1.064 29 V CB 0.047 31.903 31.823 0.055 0.000 0.670 29 V HN -0.254 8.008 8.190 0.121 0.000 0.461 30 L N -1.166 120.050 121.223 -0.012 0.000 2.137 30 L HA -0.397 4.053 4.340 0.183 0.000 0.213 30 L C 1.562 178.481 176.870 0.081 0.000 1.085 30 L CA 2.347 57.230 54.840 0.072 0.000 0.760 30 L CB -1.544 40.503 42.059 -0.020 0.000 0.893 30 L HN 0.066 8.080 8.230 -0.024 0.201 0.434 31 D N -2.929 117.389 120.400 -0.138 0.000 2.158 31 D HA -0.371 4.251 4.640 -0.030 0.000 0.197 31 D C 2.275 178.617 176.300 0.071 0.000 0.995 31 D CA 3.318 57.275 54.000 -0.071 0.000 0.846 31 D CB 0.132 40.810 40.800 -0.203 0.000 0.941 31 D HN -0.531 7.560 8.370 -0.236 0.137 0.456 32 K N -0.434 119.995 120.400 0.049 0.000 1.978 32 K HA -0.239 4.106 4.320 0.042 0.000 0.214 32 K C 0.956 177.631 176.600 0.125 0.000 1.049 32 K CA 2.706 59.033 56.287 0.067 0.000 0.939 32 K CB 0.140 32.670 32.500 0.050 0.000 0.721 32 K HN -0.257 7.871 8.250 0.013 0.130 0.441 33 E N -2.049 118.259 120.200 0.181 0.000 2.542 33 E HA 0.051 4.507 4.350 0.175 0.000 0.224 33 E C -1.989 174.846 176.600 0.391 0.000 1.110 33 E CA -1.289 55.246 56.400 0.225 0.000 1.350 33 E CB -0.898 28.913 29.700 0.184 0.000 1.302 33 E HN -0.287 8.179 8.360 0.177 0.000 0.435 34 F N -0.825 119.215 119.950 0.151 0.000 2.375 34 F HA 0.029 4.768 4.527 0.395 0.025 0.313 34 F C 0.363 176.107 175.800 -0.093 0.000 1.176 34 F CA -0.177 57.907 58.000 0.140 0.000 1.142 34 F CB 1.180 40.209 39.000 0.048 0.000 1.275 34 F HN -0.772 7.576 8.300 0.360 0.167 0.544 35 V N 2.486 121.528 119.914 -1.454 0.000 3.573 35 V HA 0.165 3.531 4.120 -1.258 0.000 0.270 35 V C -2.182 173.401 176.094 -0.852 0.000 1.221 35 V CA -0.262 61.038 62.300 -1.667 0.000 1.163 35 V CB -0.501 29.422 31.823 -3.166 0.000 0.847 35 V HN 0.329 6.842 8.190 -2.794 0.000 0.468 36 P HA 0.617 4.907 4.420 -0.215 0.000 0.245 36 P C -1.082 176.150 177.300 -0.114 0.000 1.740 36 P CA -1.498 61.492 63.100 -0.184 0.000 1.125 36 P CB -1.439 30.269 31.700 0.014 0.000 1.747 37 T N 0.306 114.776 114.554 -0.140 0.000 2.762 37 T HA 0.162 4.479 4.350 -0.055 0.000 0.272 37 T C 1.034 175.692 174.700 -0.071 0.000 0.982 37 T CA -3.088 58.963 62.100 -0.082 0.000 1.013 37 T CB 2.556 71.381 68.868 -0.073 0.000 1.309 37 T HN -0.535 7.564 8.240 -0.200 0.022 0.572 38 E N -0.103 120.068 120.200 -0.048 0.000 2.012 38 E HA -0.340 3.989 4.350 -0.035 0.000 0.197 38 E C 1.773 178.344 176.600 -0.048 0.000 1.007 38 E CA 4.120 60.497 56.400 -0.039 0.000 0.816 38 E CB -0.151 29.533 29.700 -0.027 0.000 0.762 38 E HN 0.434 8.770 8.360 -0.040 0.000 0.451 39 K N -2.235 118.135 120.400 -0.050 0.000 2.067 39 K HA -0.104 4.190 4.320 -0.045 0.000 0.203 39 K C 2.863 179.412 176.600 -0.086 0.000 1.048 39 K CA 1.799 58.054 56.287 -0.053 0.000 0.954 39 K CB 0.094 32.572 32.500 -0.037 0.000 0.737 39 K HN -0.495 7.728 8.250 -0.045 0.000 0.444 40 L N 0.132 121.285 121.223 -0.117 0.000 2.187 40 L HA -0.259 4.154 4.340 -0.199 -0.193 0.213 40 L C 1.879 178.588 176.870 -0.268 0.000 1.100 40 L CA 2.064 56.777 54.840 -0.212 0.000 0.765 40 L CB -0.016 41.894 42.059 -0.248 0.000 0.904 40 L HN -0.364 7.809 8.230 -0.095 0.000 0.437 41 L N -0.950 120.165 121.223 -0.181 0.000 2.021 41 L HA -0.324 3.907 4.340 -0.182 0.000 0.215 41 L C 1.934 178.717 176.870 -0.145 0.000 1.074 41 L CA 3.324 58.075 54.840 -0.150 0.000 0.760 41 L CB -0.896 41.118 42.059 -0.075 0.000 0.889 41 L HN 0.148 8.161 8.230 -0.135 0.136 0.433 42 R N -3.078 117.355 120.500 -0.112 0.000 2.105 42 R HA -0.394 3.903 4.340 -0.072 0.000 0.239 42 R C 2.122 178.344 176.300 -0.130 0.000 1.135 42 R CA 3.129 59.174 56.100 -0.092 0.000 0.967 42 R CB -1.126 29.137 30.300 -0.061 0.000 0.861 42 R HN -0.567 7.644 8.270 -0.098 0.000 0.442 43 E N -0.533 119.556 120.200 -0.184 0.000 2.153 43 E HA -0.227 4.055 4.350 -0.114 0.000 0.194 43 E C 2.189 178.568 176.600 -0.368 0.000 0.988 43 E CA 2.961 59.222 56.400 -0.233 0.000 0.811 43 E CB -0.588 28.931 29.700 -0.302 0.000 0.746 43 E HN -0.450 7.675 8.360 -0.186 0.123 0.466 44 T N 0.890 115.173 114.554 -0.451 0.000 2.881 44 T HA -0.347 3.560 4.350 -0.737 0.000 0.270 44 T C 1.486 175.986 174.700 -0.333 0.000 1.068 44 T CA 3.880 65.684 62.100 -0.493 0.000 1.131 44 T CB -0.814 67.851 68.868 -0.339 0.000 0.871 44 T HN 0.510 8.264 8.240 -0.379 0.258 0.479 45 K N 1.637 121.911 120.400 -0.211 0.000 2.032 45 K HA -0.342 3.873 4.320 -0.175 0.000 0.209 45 K C 1.951 178.484 176.600 -0.112 0.000 1.048 45 K CA 3.940 60.139 56.287 -0.147 0.000 0.927 45 K CB -0.279 32.174 32.500 -0.079 0.000 0.712 45 K HN -0.189 7.774 8.250 -0.187 0.175 0.441 46 V N -1.823 118.047 119.914 -0.072 0.000 2.488 46 V HA -0.214 3.906 4.120 0.000 0.000 0.246 46 V C 1.264 177.393 176.094 0.058 0.000 1.046 46 V CA 2.592 64.894 62.300 0.005 0.000 1.053 46 V CB -0.191 31.662 31.823 0.049 0.000 0.679 46 V HN -0.862 7.180 8.190 -0.092 0.093 0.458 47 G N -0.526 108.302 108.800 0.046 0.000 2.469 47 G HA2 -0.364 3.904 3.960 0.513 0.000 0.220 47 G HA3 -0.364 3.589 3.960 -0.011 0.000 0.220 47 G C 1.222 176.202 174.900 0.135 0.000 1.136 47 G CA 2.654 47.878 45.100 0.207 0.000 0.759 47 G HN 0.735 8.789 8.290 -0.081 0.188 0.562 48 V N 2.537 122.412 119.914 -0.065 0.000 2.295 48 V HA -0.485 3.632 4.120 -0.005 0.000 0.246 48 V C 1.982 178.077 176.094 0.002 0.000 1.049 48 V CA 4.359 66.605 62.300 -0.090 0.000 1.024 48 V CB -0.312 31.314 31.823 -0.328 0.000 0.648 48 V HN 0.463 8.332 8.190 -0.167 0.221 0.447 49 E N -1.118 119.080 120.200 -0.003 0.000 2.171 49 E HA -0.397 3.944 4.350 -0.014 0.000 0.197 49 E C 2.685 179.322 176.600 0.063 0.000 0.997 49 E CA 3.379 59.787 56.400 0.013 0.000 0.810 49 E CB -0.460 29.248 29.700 0.015 0.000 0.738 49 E HN -0.731 7.541 8.360 -0.026 0.072 0.467 50 V N -1.629 118.359 119.914 0.123 0.000 2.453 50 V HA -0.408 3.809 4.120 0.162 0.000 0.247 50 V C 1.933 178.198 176.094 0.285 0.000 1.048 50 V CA 3.523 65.935 62.300 0.186 0.000 1.049 50 V CB -0.602 31.336 31.823 0.191 0.000 0.672 50 V HN -0.125 8.018 8.190 0.126 0.122 0.457 51 N N 0.057 118.919 118.700 0.270 0.000 2.205 51 N HA -0.241 4.783 4.740 0.474 0.000 0.186 51 N C 2.034 177.599 175.510 0.091 0.000 1.015 51 N CA 2.835 56.077 53.050 0.320 0.000 0.862 51 N CB -0.091 38.550 38.487 0.257 0.000 0.986 51 N HN 0.101 8.400 8.380 0.223 0.214 0.429 52 K N -2.175 118.172 120.400 -0.088 0.000 2.097 52 K HA -0.312 3.717 4.320 -0.485 0.000 0.205 52 K C -0.460 175.700 176.600 -0.733 0.000 1.050 52 K CA 1.881 57.940 56.287 -0.380 0.000 0.938 52 K CB 0.402 32.800 32.500 -0.170 0.000 0.718 52 K HN 0.183 8.192 8.250 0.016 0.251 0.442 53 F N -5.906 114.071 119.950 0.044 0.000 2.729 53 F HA -0.411 4.168 4.527 0.032 -0.032 0.208 53 F C -0.731 175.084 175.800 0.026 0.000 1.040 53 F CA -0.446 57.575 58.000 0.034 0.000 0.844 53 F CB -2.937 36.084 39.000 0.035 0.000 0.704 53 F HN -0.736 7.510 8.300 0.101 0.115 0.849 54 K N 0.951 121.361 120.400 0.016 0.000 2.879 54 K HA -0.310 3.976 4.320 -0.057 0.000 0.324 54 K C 0.884 177.525 176.600 0.067 0.000 1.081 54 K CA 0.954 57.241 56.287 -0.001 0.000 1.003 54 K CB 0.948 33.438 32.500 -0.016 0.000 0.988 54 K HN -0.647 7.607 8.250 0.006 0.000 0.446 55 K N -1.817 118.609 120.400 0.042 0.000 1.965 55 K HA -0.241 4.114 4.320 0.057 0.000 0.214 55 K C 2.091 178.723 176.600 0.053 0.000 1.042 55 K CA 3.038 59.353 56.287 0.047 0.000 0.950 55 K CB -0.891 31.627 32.500 0.029 0.000 0.733 55 K HN 0.121 8.385 8.250 0.023 0.000 0.441 56 S N -2.168 113.556 115.700 0.040 0.000 2.419 56 S HA -0.140 4.350 4.470 0.033 0.000 0.235 56 S C 0.796 175.426 174.600 0.049 0.000 1.019 56 S CA 2.317 60.539 58.200 0.037 0.000 0.982 56 S CB -0.216 63.000 63.200 0.027 0.000 0.789 56 S HN -0.084 8.245 8.310 0.032 0.000 0.490 57 T N -1.344 113.250 114.554 0.068 0.000 4.098 57 T HA -0.040 4.355 4.350 0.074 0.000 0.291 57 T C -1.121 173.666 174.700 0.146 0.000 1.440 57 T CA -1.324 60.834 62.100 0.096 0.000 1.164 57 T CB -1.546 67.384 68.868 0.104 0.000 1.313 57 T HN -0.337 7.905 8.240 0.064 0.036 0.951 58 N N 2.684 121.443 118.700 0.099 0.000 2.344 58 N HA -0.224 4.594 4.740 0.129 0.000 0.236 58 N C 1.848 177.397 175.510 0.065 0.000 1.279 58 N CA 1.003 54.108 53.050 0.093 0.000 0.882 58 N CB 1.426 39.939 38.487 0.043 0.000 1.110 58 N HN -0.564 7.789 8.380 0.069 0.068 0.436 59 V N 1.089 120.999 119.914 -0.008 0.000 2.418 59 V HA -0.543 3.255 4.120 -0.537 0.000 0.258 59 V C 1.859 177.849 176.094 -0.173 0.000 1.088 59 V CA 3.457 65.614 62.300 -0.238 0.000 1.091 59 V CB -0.624 31.059 31.823 -0.233 0.000 0.669 59 V HN 0.666 8.876 8.190 0.033 0.000 0.461 60 E N 0.533 120.687 120.200 -0.076 0.000 2.233 60 E HA -0.384 3.925 4.350 -0.068 0.000 0.199 60 E C 2.172 178.743 176.600 -0.047 0.000 1.004 60 E CA 2.590 58.957 56.400 -0.056 0.000 0.819 60 E CB -0.958 28.725 29.700 -0.028 0.000 0.738 60 E HN -0.209 8.085 8.360 -0.045 0.038 0.478 61 I N 0.739 121.298 120.570 -0.018 0.000 2.315 61 I HA -0.479 3.702 4.170 0.018 0.000 0.251 61 I C 1.868 177.983 176.117 -0.004 0.000 1.125 61 I CA 1.663 62.977 61.300 0.024 0.000 1.392 61 I CB -1.234 36.844 38.000 0.131 0.000 1.065 61 I HN 0.818 8.850 8.210 -0.004 0.176 0.424 62 S N 0.825 116.476 115.700 -0.081 0.000 2.359 62 S HA -0.492 3.970 4.470 -0.014 0.000 0.223 62 S C 1.910 176.483 174.600 -0.044 0.000 1.039 62 S CA 4.696 62.849 58.200 -0.078 0.000 1.042 62 S CB -0.555 62.540 63.200 -0.175 0.000 0.915 62 S HN 0.737 8.793 8.310 -0.154 0.161 0.439 63 K N 1.517 121.881 120.400 -0.060 0.000 2.148 63 K HA -0.248 4.041 4.320 -0.052 0.000 0.204 63 K C 2.019 178.575 176.600 -0.073 0.000 1.050 63 K CA 2.592 58.844 56.287 -0.058 0.000 0.942 63 K CB -0.097 32.370 32.500 -0.054 0.000 0.724 63 K HN -0.689 7.518 8.250 -0.072 0.000 0.446 64 L N 0.586 121.771 121.223 -0.064 0.000 2.017 64 L HA -0.307 3.979 4.340 -0.090 0.000 0.208 64 L C 1.752 178.536 176.870 -0.143 0.000 1.073 64 L CA 3.312 58.104 54.840 -0.080 0.000 0.745 64 L CB -0.032 42.005 42.059 -0.038 0.000 0.894 64 L HN -0.394 7.669 8.230 -0.048 0.138 0.432 65 V N -0.610 119.243 119.914 -0.101 0.000 2.469 65 V HA -0.527 3.438 4.120 -0.258 0.000 0.251 65 V C 1.542 177.375 176.094 -0.435 0.000 1.064 65 V CA 3.421 65.607 62.300 -0.190 0.000 1.066 65 V CB -0.418 31.468 31.823 0.105 0.000 0.667 65 V HN 0.706 8.683 8.190 -0.032 0.193 0.461 66 K N -0.480 119.786 120.400 -0.223 0.000 2.026 66 K HA -0.406 3.802 4.320 -0.186 0.000 0.208 66 K C 2.306 178.732 176.600 -0.290 0.000 1.048 66 K CA 3.556 59.720 56.287 -0.205 0.000 0.929 66 K CB -0.354 32.093 32.500 -0.089 0.000 0.713 66 K HN -0.564 7.497 8.250 -0.125 0.113 0.439 67 K N -1.271 118.982 120.400 -0.244 0.000 2.103 67 K HA -0.294 3.919 4.320 -0.178 0.000 0.207 67 K C 2.473 178.851 176.600 -0.369 0.000 1.048 67 K CA 2.752 58.901 56.287 -0.230 0.000 0.930 67 K CB -0.436 31.969 32.500 -0.158 0.000 0.716 67 K HN -0.206 7.852 8.250 -0.196 0.074 0.444 68 M N -0.994 118.259 119.600 -0.578 0.000 2.202 68 M HA -0.247 3.871 4.480 -0.603 0.000 0.262 68 M C 2.105 177.496 176.300 -1.516 0.000 1.063 68 M CA 1.309 56.018 55.300 -0.985 0.000 1.097 68 M CB -1.019 30.918 32.600 -1.106 0.000 1.382 68 M HN 0.350 8.117 8.290 -0.501 0.222 0.413 69 I N -1.474 118.363 120.570 -1.223 0.000 2.179 69 I HA -0.517 3.555 4.170 -0.163 0.000 0.242 69 I C 1.742 177.779 176.117 -0.133 0.000 1.088 69 I CA 4.510 65.521 61.300 -0.481 0.000 1.357 69 I CB -0.884 37.032 38.000 -0.141 0.000 1.051 69 I HN -0.004 7.448 8.210 -0.981 0.169 0.409 70 S N 0.140 115.735 115.700 -0.175 0.000 2.365 70 S HA -0.402 4.052 4.470 -0.026 0.000 0.225 70 S C 2.171 176.749 174.600 -0.037 0.000 1.039 70 S CA 4.207 62.363 58.200 -0.074 0.000 1.033 70 S CB -0.304 62.845 63.200 -0.086 0.000 0.887 70 S HN -0.519 7.562 8.310 -0.250 0.079 0.447 71 S N 1.866 117.516 115.700 -0.084 0.000 2.461 71 S HA -0.166 4.308 4.470 0.007 0.000 0.228 71 S C 1.760 176.429 174.600 0.114 0.000 1.005 71 S CA 2.847 61.042 58.200 -0.009 0.000 0.942 71 S CB -0.068 63.108 63.200 -0.040 0.000 0.776 71 S HN -0.669 7.531 8.310 -0.184 0.000 0.514 72 W N 2.372 123.650 121.300 -0.036 0.000 2.317 72 W HA -0.240 4.383 4.660 -0.061 0.000 0.318 72 W C 2.286 178.780 176.519 -0.041 0.000 1.227 72 W CA 1.346 58.658 57.345 -0.054 0.000 1.269 72 W CB -0.679 28.733 29.460 -0.080 0.000 1.155 72 W HN 0.484 8.421 8.180 -0.001 0.242 0.484 73 K N -3.325 117.210 120.400 0.225 0.000 2.155 73 K HA -0.298 4.080 4.320 0.096 0.000 0.203 73 K C 2.050 178.696 176.600 0.077 0.000 1.052 73 K CA 3.272 59.629 56.287 0.118 0.000 0.948 73 K CB -0.413 32.147 32.500 0.100 0.000 0.728 73 K HN -0.617 7.779 8.250 0.243 0.000 0.448 74 D N 0.014 120.458 120.400 0.074 0.000 2.158 74 D HA -0.240 4.421 4.640 0.035 0.000 0.197 74 D C 1.488 177.814 176.300 0.044 0.000 0.995 74 D CA 2.891 56.919 54.000 0.046 0.000 0.846 74 D CB -0.282 40.538 40.800 0.034 0.000 0.941 74 D HN -0.655 7.666 8.370 0.088 0.102 0.456 75 A N -1.349 121.507 122.820 0.060 0.000 1.968 75 A HA -0.176 4.165 4.320 0.035 0.000 0.217 75 A C 1.847 179.448 177.584 0.028 0.000 1.169 75 A CA 2.681 54.745 52.037 0.045 0.000 0.638 75 A CB 0.046 19.081 19.000 0.058 0.000 0.812 75 A HN -0.245 7.839 8.150 0.088 0.119 0.446 76 I N -4.923 115.665 120.570 0.030 0.000 2.406 76 I HA -0.341 3.832 4.170 0.005 0.000 0.249 76 I C 0.707 176.833 176.117 0.015 0.000 1.122 76 I CA 1.315 62.624 61.300 0.015 0.000 1.431 76 I CB -0.025 37.983 38.000 0.012 0.000 1.087 76 I HN -0.924 7.198 8.210 0.047 0.117 0.424 77 N N 0.000 118.713 118.700 0.021 0.000 0.000 77 N HA 0.000 4.749 4.740 0.015 0.000 0.000 77 N CA 0.000 53.060 53.050 0.017 0.000 0.000 77 N CB 0.000 38.499 38.487 0.019 0.000 0.000 77 N HN 0.000 8.397 8.380 0.029 0.000 0.000