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 1yju_1_A DATA FIRST_RESID 1 DATA SEQUENCE MGDGVLELVV RGMTCASCVH KIESSLTKHR GILYCSVALA TNKAHIKYDP DATA SEQUENCE EIIGPRDIIH TIESLGFEAS LVKIE 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 4.484 4.480 0.007 0.000 0.000 1 M C 0.000 176.296 176.300 -0.007 0.000 0.000 1 M CA 0.000 55.301 55.300 0.001 0.000 0.000 1 M CB 0.000 32.599 32.600 -0.002 0.000 0.000 2 G N 1.524 110.324 108.800 -0.000 0.000 2.305 2 G HA2 -0.286 3.677 3.960 0.005 0.000 0.287 2 G HA3 -0.286 3.668 3.960 -0.009 0.000 0.287 2 G C -1.089 173.792 174.900 -0.030 0.000 1.036 2 G CA 0.315 45.411 45.100 -0.007 0.000 0.887 2 G HN 0.352 8.649 8.290 0.010 0.000 0.505 3 D N -1.106 119.270 120.400 -0.039 0.000 2.110 3 D HA -0.105 4.477 4.640 -0.096 0.000 0.202 3 D C 0.618 176.811 176.300 -0.178 0.000 0.975 3 D CA 0.763 54.706 54.000 -0.095 0.000 0.839 3 D CB 0.803 41.558 40.800 -0.074 0.000 0.996 3 D HN -0.056 8.291 8.370 -0.013 0.016 0.464 4 G N -2.766 105.956 108.800 -0.130 0.000 1.834 4 G HA2 -0.090 3.828 3.960 -0.070 0.000 0.247 4 G HA3 -0.090 3.674 3.960 -0.441 -0.068 0.247 4 G C -2.616 172.331 174.900 0.079 0.000 1.691 4 G CA -0.614 44.404 45.100 -0.137 0.000 0.922 4 G HN -0.617 7.644 8.290 -0.048 0.000 0.682 5 V N 2.802 122.768 119.914 0.086 0.000 2.686 5 V HA 0.569 4.787 4.120 -0.029 -0.115 0.295 5 V C -1.834 174.253 176.094 -0.012 0.000 1.057 5 V CA -1.450 60.849 62.300 -0.001 0.000 1.012 5 V CB 1.597 33.417 31.823 -0.004 0.000 1.006 5 V HN 0.126 8.353 8.190 0.062 0.000 0.477 6 L N 3.775 124.865 121.223 -0.221 0.000 2.490 6 L HA 0.361 4.621 4.340 -0.133 0.000 0.261 6 L C -1.807 174.899 176.870 -0.273 0.000 1.232 6 L CA -0.291 54.423 54.840 -0.211 0.000 0.892 6 L CB 3.205 45.062 42.059 -0.335 0.000 1.085 6 L HN 0.714 8.673 8.230 -0.452 0.000 0.491 7 E N 4.784 124.858 120.200 -0.209 0.000 2.029 7 E HA 0.125 4.616 4.350 -0.103 -0.203 0.276 7 E C -0.532 176.016 176.600 -0.087 0.000 1.163 7 E CA 0.043 56.376 56.400 -0.112 0.000 0.909 7 E CB -0.684 29.001 29.700 -0.024 0.000 1.046 7 E HN 0.332 8.583 8.360 -0.181 0.000 0.406 8 L N 5.743 126.910 121.223 -0.094 0.000 2.278 8 L HA 0.179 4.551 4.340 -0.076 -0.077 0.287 8 L C -0.585 176.255 176.870 -0.050 0.000 1.072 8 L CA -0.795 53.998 54.840 -0.078 0.000 0.819 8 L CB 0.440 42.443 42.059 -0.094 0.000 1.176 8 L HN 1.000 9.075 8.230 -0.101 0.095 0.435 9 V N 5.982 125.876 119.914 -0.034 0.000 2.439 9 V HA -0.017 4.198 4.120 -0.027 -0.111 0.271 9 V C -0.945 175.134 176.094 -0.024 0.000 1.040 9 V CA -0.572 61.713 62.300 -0.025 0.000 1.002 9 V CB 0.877 32.693 31.823 -0.012 0.000 1.000 9 V HN 0.903 8.983 8.190 -0.033 0.089 0.477 10 V N 5.669 125.555 119.914 -0.047 0.000 2.284 10 V HA 0.517 4.816 4.120 0.005 -0.177 0.260 10 V C -0.939 175.145 176.094 -0.017 0.000 1.084 10 V CA -2.434 59.833 62.300 -0.055 0.000 0.894 10 V CB -0.488 31.212 31.823 -0.205 0.000 1.119 10 V HN 0.784 8.825 8.190 -0.059 0.113 0.484 11 R N 7.192 127.723 120.500 0.053 0.000 2.288 11 R HA 0.052 4.417 4.340 0.043 0.000 0.330 11 R C -0.347 176.041 176.300 0.148 0.000 1.069 11 R CA 0.232 56.374 56.100 0.070 0.000 0.941 11 R CB -0.456 29.878 30.300 0.057 0.000 0.998 11 R HN 0.748 9.059 8.270 0.067 0.000 0.452 12 G N 2.575 111.461 108.800 0.144 0.000 2.295 12 G HA2 -0.152 3.908 3.960 0.166 0.000 0.155 12 G HA3 -0.152 4.069 3.960 0.434 0.000 0.155 12 G C -1.756 173.241 174.900 0.162 0.000 1.307 12 G CA -0.515 44.727 45.100 0.236 0.000 1.140 12 G HN -0.476 7.862 8.290 0.081 0.000 0.470 13 M N -1.332 118.415 119.600 0.245 0.000 7.319 13 M HA -0.456 4.135 4.480 0.185 0.000 0.157 13 M C -0.817 175.535 176.300 0.087 0.000 0.480 13 M CA 1.813 57.162 55.300 0.082 0.000 1.311 13 M CB -0.944 31.574 32.600 -0.137 0.000 0.421 13 M HN 0.051 8.698 8.290 0.596 0.000 0.190 14 T N -1.259 113.329 114.554 0.057 0.000 3.498 14 T HA 0.186 4.564 4.350 0.047 0.000 0.159 14 T C -1.075 173.644 174.700 0.032 0.000 0.832 14 T CA -0.216 61.916 62.100 0.053 0.000 0.896 14 T CB 1.316 70.228 68.868 0.073 0.000 1.098 14 T HN 0.192 8.453 8.240 0.034 0.000 0.281 15 C N 1.992 121.314 119.300 0.037 0.000 3.218 15 C HA 0.096 4.564 4.460 0.015 0.000 0.420 15 C C -0.900 174.111 174.990 0.035 0.000 0.987 15 C CA 0.657 59.690 59.018 0.025 0.000 1.196 15 C CB 2.134 29.886 27.740 0.020 0.000 1.576 15 C HN -0.135 8.127 8.230 0.054 0.000 0.594 16 A N 7.512 130.347 122.820 0.025 0.000 5.798 16 A HA -0.355 3.977 4.320 0.020 0.000 0.300 16 A C 0.495 178.147 177.584 0.113 0.000 1.909 16 A CA 1.802 53.858 52.037 0.032 0.000 0.724 16 A CB -0.618 18.374 19.000 -0.013 0.000 1.265 16 A HN 0.514 8.672 8.150 0.014 0.000 0.385 17 S N -1.240 114.580 115.700 0.199 0.000 4.159 17 S HA -0.533 4.238 4.470 0.502 0.000 0.538 17 S C 1.861 176.620 174.600 0.264 0.000 1.816 17 S CA 3.082 61.468 58.200 0.310 0.000 4.197 17 S CB -2.150 61.153 63.200 0.172 0.000 0.648 17 S HN 0.362 8.716 8.310 0.075 0.000 0.454 18 C N 4.060 123.473 119.300 0.188 0.000 2.391 18 C HA -0.384 4.260 4.460 0.307 0.000 0.276 18 C C 2.210 177.228 174.990 0.047 0.000 1.217 18 C CA 2.638 61.768 59.018 0.187 0.000 1.766 18 C CB -1.018 26.832 27.740 0.185 0.000 2.046 18 C HN -0.155 8.174 8.230 0.165 0.000 0.475 19 V N 0.109 120.057 119.914 0.055 0.000 2.215 19 V HA -0.450 3.637 4.120 -0.054 0.000 0.246 19 V C 1.626 177.780 176.094 0.099 0.000 1.047 19 V CA 4.975 67.296 62.300 0.036 0.000 0.999 19 V CB -0.782 31.073 31.823 0.054 0.000 0.635 19 V HN 0.259 8.385 8.190 0.083 0.113 0.450 20 H N -3.865 115.206 119.070 0.002 0.000 2.457 20 H HA -0.184 4.374 4.556 0.002 0.000 0.294 20 H C 1.917 177.258 175.328 0.020 0.000 1.064 20 H CA 1.776 57.830 56.048 0.010 0.000 1.330 20 H CB -0.707 29.064 29.762 0.015 0.000 1.395 20 H HN -0.197 8.336 8.280 0.421 0.000 0.541 21 K N 0.859 121.091 120.400 -0.281 0.000 2.001 21 K HA -0.425 3.698 4.320 -0.328 0.000 0.214 21 K C 2.155 178.727 176.600 -0.046 0.000 1.050 21 K CA 3.463 59.631 56.287 -0.198 0.000 0.934 21 K CB -0.152 32.324 32.500 -0.039 0.000 0.718 21 K HN 0.122 8.296 8.250 -0.100 0.016 0.443 22 I N -0.923 119.656 120.570 0.014 0.000 2.076 22 I HA -0.629 3.584 4.170 0.072 0.000 0.237 22 I C 1.714 177.824 176.117 -0.013 0.000 1.059 22 I CA 4.137 65.447 61.300 0.016 0.000 1.317 22 I CB -0.173 37.791 38.000 -0.061 0.000 1.037 22 I HN 0.070 8.286 8.210 0.011 0.000 0.398 23 E N -0.376 119.811 120.200 -0.022 0.000 2.033 23 E HA -0.397 3.909 4.350 -0.073 0.000 0.199 23 E C 2.995 179.570 176.600 -0.041 0.000 1.011 23 E CA 3.123 59.499 56.400 -0.040 0.000 0.815 23 E CB -0.268 29.427 29.700 -0.009 0.000 0.755 23 E HN 0.034 8.388 8.360 -0.010 0.000 0.451 24 S N -1.210 114.476 115.700 -0.023 0.000 2.359 24 S HA -0.310 4.152 4.470 -0.014 0.000 0.224 24 S C 2.106 176.683 174.600 -0.039 0.000 1.035 24 S CA 3.028 61.211 58.200 -0.027 0.000 1.018 24 S CB -0.150 63.026 63.200 -0.039 0.000 0.876 24 S HN 0.093 8.280 8.310 -0.014 0.114 0.448 25 S N 1.279 116.953 115.700 -0.044 0.000 2.349 25 S HA -0.244 4.189 4.470 -0.063 0.000 0.216 25 S C 2.549 177.132 174.600 -0.029 0.000 1.033 25 S CA 3.157 61.330 58.200 -0.044 0.000 1.021 25 S CB -0.139 63.046 63.200 -0.025 0.000 0.968 25 S HN -0.239 7.937 8.310 -0.049 0.105 0.426 26 L N 0.073 121.314 121.223 0.031 0.000 2.201 26 L HA -0.054 4.428 4.340 0.237 0.000 0.212 26 L C 2.763 179.724 176.870 0.151 0.000 1.105 26 L CA 2.534 57.472 54.840 0.165 0.000 0.775 26 L CB -1.258 40.891 42.059 0.150 0.000 0.913 26 L HN 0.526 8.769 8.230 0.022 0.000 0.440 27 T N -0.064 114.505 114.554 0.025 0.000 2.897 27 T HA -0.360 3.994 4.350 0.005 0.000 0.271 27 T C 0.774 175.491 174.700 0.029 0.000 1.084 27 T CA 4.032 66.134 62.100 0.002 0.000 1.123 27 T CB -0.467 68.368 68.868 -0.055 0.000 0.865 27 T HN -0.171 8.050 8.240 -0.012 0.012 0.496 28 K N -0.164 120.236 120.400 0.001 0.000 2.147 28 K HA -0.312 4.002 4.320 -0.010 0.000 0.205 28 K C 1.192 177.806 176.600 0.023 0.000 1.049 28 K CA 1.532 57.803 56.287 -0.027 0.000 0.936 28 K CB -0.325 32.116 32.500 -0.098 0.000 0.722 28 K HN -0.325 7.756 8.250 -0.020 0.157 0.446 29 H N 1.770 120.839 119.070 -0.001 0.000 2.955 29 H HA -0.070 4.493 4.556 0.011 0.000 0.290 29 H C 0.065 175.402 175.328 0.014 0.000 1.047 29 H CA 0.426 56.480 56.048 0.009 0.000 1.484 29 H CB -0.164 29.606 29.762 0.014 0.000 1.501 29 H HN 0.026 8.278 8.280 0.209 0.153 0.521 30 R N 8.096 128.676 120.500 0.133 0.000 2.858 30 R HA -0.170 4.214 4.340 0.073 0.000 0.228 30 R C -0.405 175.939 176.300 0.072 0.000 1.471 30 R CA 0.829 56.978 56.100 0.082 0.000 1.342 30 R CB -1.659 28.675 30.300 0.058 0.000 1.152 30 R HN 0.524 8.867 8.270 0.123 0.000 0.521 31 G N -2.272 106.576 108.800 0.079 0.000 3.146 31 G HA2 0.111 4.101 3.960 0.050 0.000 0.238 31 G HA3 0.111 4.102 3.960 0.053 0.000 0.238 31 G C -1.273 173.673 174.900 0.078 0.000 1.022 31 G CA -0.374 44.763 45.100 0.061 0.000 0.880 31 G HN -0.013 8.201 8.290 0.106 0.140 0.533 32 I N 2.438 123.049 120.570 0.069 0.000 2.436 32 I HA -0.130 4.098 4.170 0.097 0.000 0.289 32 I C -0.618 175.539 176.117 0.066 0.000 1.083 32 I CA 0.407 61.745 61.300 0.063 0.000 1.372 32 I CB -1.286 36.734 38.000 0.033 0.000 1.408 32 I HN -0.047 8.105 8.210 0.082 0.107 0.516 33 L N 7.597 128.879 121.223 0.097 0.000 2.202 33 L HA -0.082 4.316 4.340 0.097 0.000 0.205 33 L C 0.105 177.073 176.870 0.163 0.000 1.083 33 L CA 1.827 56.737 54.840 0.117 0.000 0.790 33 L CB 0.902 43.034 42.059 0.121 0.000 0.942 33 L HN 0.586 8.792 8.230 0.132 0.103 0.452 34 Y N -3.679 116.677 120.300 0.093 0.000 2.656 34 Y HA 0.144 4.738 4.550 0.075 0.000 0.334 34 Y C -2.583 173.375 175.900 0.097 0.000 1.179 34 Y CA 0.118 58.273 58.100 0.091 0.000 1.050 34 Y CB 4.178 42.695 38.460 0.095 0.000 1.308 34 Y HN -0.101 8.161 8.280 0.126 0.094 0.456 35 C N 4.520 123.251 119.300 -0.948 0.000 2.789 35 C HA 0.325 4.837 4.460 -0.095 -0.109 0.324 35 C C -1.801 173.085 174.990 -0.173 0.000 1.042 35 C CA -0.817 57.989 59.018 -0.354 0.000 1.396 35 C CB 0.928 28.503 27.740 -0.274 0.000 1.870 35 C HN 0.495 7.225 8.230 -2.500 0.000 0.470 36 S N 9.266 125.106 115.700 0.233 0.000 2.464 36 S HA 0.247 5.009 4.470 0.331 -0.093 0.313 36 S C -1.332 173.353 174.600 0.142 0.000 1.078 36 S CA -0.167 58.212 58.200 0.299 0.000 1.096 36 S CB 0.460 63.837 63.200 0.295 0.000 1.032 36 S HN 0.924 9.303 8.310 0.291 0.106 0.498 37 V N 7.953 127.910 119.914 0.072 0.000 2.313 37 V HA 0.047 4.357 4.120 0.010 -0.184 0.252 37 V C -0.666 175.437 176.094 0.014 0.000 1.112 37 V CA -0.508 61.801 62.300 0.014 0.000 0.984 37 V CB -0.643 31.156 31.823 -0.040 0.000 1.157 37 V HN 1.051 9.765 8.190 0.075 -0.480 0.493 38 A N 9.341 132.175 122.820 0.023 0.000 2.906 38 A HA 0.097 4.425 4.320 0.013 0.000 0.289 38 A C 0.660 178.238 177.584 -0.009 0.000 1.675 38 A CA -0.685 51.359 52.037 0.013 0.000 1.372 38 A CB -1.409 17.605 19.000 0.022 0.000 1.091 38 A HN 1.046 9.219 8.150 0.038 0.000 0.579 39 L N 6.057 127.269 121.223 -0.019 0.000 2.085 39 L HA -0.390 3.922 4.340 -0.046 0.000 0.218 39 L C 1.631 178.492 176.870 -0.016 0.000 1.080 39 L CA 3.570 58.394 54.840 -0.026 0.000 0.776 39 L CB -0.589 41.459 42.059 -0.017 0.000 0.891 39 L HN 0.072 8.243 8.230 -0.012 0.052 0.437 40 A N -3.063 119.753 122.820 -0.008 0.000 1.986 40 A HA -0.246 4.072 4.320 -0.004 0.000 0.220 40 A C 0.376 177.958 177.584 -0.004 0.000 1.171 40 A CA 1.974 54.008 52.037 -0.004 0.000 0.640 40 A CB -0.254 18.744 19.000 -0.003 0.000 0.811 40 A HN 0.398 8.524 8.150 -0.005 0.020 0.451 41 T N -7.398 107.153 114.554 -0.004 0.000 3.252 41 T HA 0.092 4.441 4.350 -0.001 0.000 0.286 41 T C -0.748 173.947 174.700 -0.009 0.000 1.013 41 T CA -1.494 60.605 62.100 -0.002 0.000 0.914 41 T CB 0.946 69.818 68.868 0.007 0.000 1.131 41 T HN -0.358 7.717 8.240 -0.005 0.161 0.529 42 N N 0.870 119.558 118.700 -0.021 0.000 2.700 42 N HA -0.487 4.217 4.740 -0.060 0.000 0.265 42 N C -2.088 173.392 175.510 -0.050 0.000 0.975 42 N CA 1.791 54.815 53.050 -0.043 0.000 0.800 42 N CB -1.536 36.932 38.487 -0.033 0.000 0.908 42 N HN 0.094 8.269 8.380 -0.019 0.193 0.551 43 K N -1.868 118.508 120.400 -0.040 0.000 2.535 43 K HA 0.585 5.049 4.320 -0.039 -0.167 0.250 43 K C -2.470 174.121 176.600 -0.016 0.000 0.948 43 K CA -1.363 54.909 56.287 -0.024 0.000 0.796 43 K CB 3.594 36.099 32.500 0.008 0.000 1.216 43 K HN -0.150 7.962 8.250 -0.030 0.121 0.432 44 A N 7.235 130.033 122.820 -0.038 0.000 2.539 44 A HA 0.101 4.541 4.320 0.001 -0.119 0.306 44 A C -1.834 175.761 177.584 0.019 0.000 1.392 44 A CA -0.885 51.139 52.037 -0.021 0.000 1.060 44 A CB -0.128 18.832 19.000 -0.067 0.000 1.134 44 A HN 1.039 9.156 8.150 -0.054 0.000 0.542 45 H N 7.612 126.683 119.070 0.003 0.000 3.157 45 H HA 0.019 4.705 4.556 0.020 -0.118 0.260 45 H C -1.341 174.019 175.328 0.052 0.000 1.232 45 H CA -0.684 55.384 56.048 0.033 0.000 1.488 45 H CB -0.209 29.587 29.762 0.057 0.000 1.548 45 H HN 0.704 9.000 8.280 0.181 0.093 0.487 46 I N 8.059 128.582 120.570 -0.079 0.000 2.577 46 I HA 0.297 4.667 4.170 0.061 -0.162 0.300 46 I C -1.189 174.916 176.117 -0.020 0.000 0.990 46 I CA -0.075 61.206 61.300 -0.031 0.000 1.283 46 I CB 2.371 40.297 38.000 -0.123 0.000 1.411 46 I HN 0.697 8.682 8.210 -0.200 0.105 0.515 47 K N 3.430 123.925 120.400 0.159 0.000 2.345 47 K HA 0.952 5.578 4.320 0.207 -0.182 0.255 47 K C -0.812 175.948 176.600 0.267 0.000 0.934 47 K CA -1.688 54.735 56.287 0.227 0.000 0.801 47 K CB 2.464 35.134 32.500 0.284 0.000 1.137 47 K HN 0.692 8.928 8.250 0.148 0.103 0.424 48 Y N 1.327 121.623 120.300 -0.006 0.000 2.656 48 Y HA 0.662 5.324 4.550 -0.010 -0.118 0.334 48 Y C -3.159 172.731 175.900 -0.016 0.000 1.179 48 Y CA -2.532 55.555 58.100 -0.021 0.000 1.050 48 Y CB 3.075 41.501 38.460 -0.057 0.000 1.308 48 Y HN 0.977 9.435 8.280 0.297 0.000 0.456 49 D N -2.290 117.911 120.400 -0.331 0.000 2.175 49 D HA 0.429 4.892 4.640 -0.553 -0.155 0.248 49 D C -0.457 175.507 176.300 -0.561 0.000 1.047 49 D CA -3.428 50.295 54.000 -0.462 0.000 0.883 49 D CB 1.590 42.274 40.800 -0.193 0.000 1.180 49 D HN -0.365 7.946 8.370 -0.100 0.000 0.438 50 P HA -0.008 4.528 4.420 -0.048 -0.145 0.225 50 P C 0.555 177.811 177.300 -0.073 0.000 1.156 50 P CA 1.426 64.381 63.100 -0.241 0.000 0.787 50 P CB 0.668 32.266 31.700 -0.170 0.000 0.802 51 E N -1.222 118.921 120.200 -0.095 0.000 2.028 51 E HA -0.236 4.095 4.350 -0.032 0.000 0.191 51 E C 1.663 178.253 176.600 -0.016 0.000 0.988 51 E CA 2.365 58.738 56.400 -0.045 0.000 0.799 51 E CB -0.596 29.073 29.700 -0.050 0.000 0.755 51 E HN -0.052 8.216 8.360 -0.149 0.002 0.447 52 I N -6.545 114.017 120.570 -0.014 0.000 3.783 52 I HA 0.164 4.341 4.170 0.011 0.000 0.310 52 I C -0.328 175.806 176.117 0.028 0.000 1.274 52 I CA 0.826 62.132 61.300 0.009 0.000 1.294 52 I CB 1.398 39.403 38.000 0.008 0.000 1.051 52 I HN 0.053 8.702 8.210 -0.036 -0.461 0.435 53 I N 0.476 121.074 120.570 0.047 0.000 2.680 53 I HA 0.180 4.370 4.170 0.034 0.000 0.291 53 I C -1.885 174.304 176.117 0.119 0.000 1.244 53 I CA -1.366 59.968 61.300 0.058 0.000 1.042 53 I CB 3.587 41.602 38.000 0.026 0.000 1.277 53 I HN -0.864 7.335 8.210 0.042 0.036 0.423 54 G N 4.778 113.616 108.800 0.063 0.000 2.527 54 G HA2 0.278 4.317 3.960 0.132 0.000 0.248 54 G HA3 0.278 4.363 3.960 0.030 -0.107 0.248 54 G C -1.194 173.704 174.900 -0.003 0.000 1.231 54 G CA -1.891 43.251 45.100 0.071 0.000 0.838 54 G HN 0.477 9.290 8.290 0.027 -0.506 0.570 55 P HA -0.116 3.958 4.420 -0.577 0.000 0.216 55 P C 1.435 178.580 177.300 -0.258 0.000 1.153 55 P CA 2.113 65.028 63.100 -0.308 0.000 0.848 55 P CB 0.410 31.947 31.700 -0.273 0.000 0.787 56 R N -1.968 118.409 120.500 -0.205 0.000 2.105 56 R HA -0.379 3.738 4.340 -0.371 0.000 0.239 56 R C 1.119 177.222 176.300 -0.328 0.000 1.135 56 R CA 3.762 59.665 56.100 -0.329 0.000 0.967 56 R CB -1.290 28.825 30.300 -0.308 0.000 0.861 56 R HN 0.459 8.648 8.270 -0.135 0.000 0.442 57 D N -2.290 118.036 120.400 -0.123 0.000 2.106 57 D HA -0.273 4.470 4.640 0.172 0.000 0.191 57 D C 2.659 178.931 176.300 -0.046 0.000 0.997 57 D CA 3.716 57.715 54.000 -0.001 0.000 0.834 57 D CB -0.998 39.779 40.800 -0.037 0.000 0.956 57 D HN 0.468 8.782 8.370 -0.092 0.000 0.448 58 I N 0.323 120.770 120.570 -0.206 0.000 2.142 58 I HA -0.419 3.648 4.170 -0.172 0.000 0.240 58 I C 2.269 178.344 176.117 -0.070 0.000 1.078 58 I CA 3.697 64.879 61.300 -0.196 0.000 1.343 58 I CB 0.170 37.990 38.000 -0.299 0.000 1.046 58 I HN -0.919 7.146 8.210 -0.242 0.000 0.405 59 I N -0.033 120.451 120.570 -0.143 0.000 2.118 59 I HA -0.774 3.356 4.170 -0.068 0.000 0.241 59 I C 1.678 177.791 176.117 -0.007 0.000 1.070 59 I CA 5.038 66.272 61.300 -0.110 0.000 1.327 59 I CB -0.493 37.391 38.000 -0.194 0.000 1.034 59 I HN 0.171 8.251 8.210 -0.216 0.000 0.405 60 H N -0.448 118.624 119.070 0.002 0.000 2.321 60 H HA -0.362 4.394 4.556 0.010 -0.194 0.295 60 H C 2.895 178.245 175.328 0.036 0.000 1.102 60 H CA 3.147 59.205 56.048 0.017 0.000 1.266 60 H CB -0.030 29.742 29.762 0.017 0.000 1.363 60 H HN 0.475 8.537 8.280 -0.181 0.110 0.492 61 T N 1.745 116.423 114.554 0.207 0.000 2.708 61 T HA -0.400 4.027 4.350 0.129 0.000 0.266 61 T C 1.947 176.729 174.700 0.137 0.000 1.037 61 T CA 4.772 66.974 62.100 0.169 0.000 1.146 61 T CB -0.275 68.756 68.868 0.273 0.000 0.865 61 T HN -0.518 7.747 8.240 0.199 0.095 0.435 62 I N 1.709 122.366 120.570 0.146 0.000 2.099 62 I HA -0.616 3.700 4.170 0.244 0.000 0.239 62 I C 1.469 177.723 176.117 0.228 0.000 1.066 62 I CA 4.417 65.839 61.300 0.203 0.000 1.324 62 I CB -0.302 37.788 38.000 0.150 0.000 1.037 62 I HN 0.411 8.694 8.210 0.122 0.000 0.401 63 E N -0.931 119.360 120.200 0.150 0.000 2.058 63 E HA -0.508 3.941 4.350 0.148 -0.010 0.194 63 E C 2.438 179.029 176.600 -0.015 0.000 0.997 63 E CA 3.109 59.566 56.400 0.095 0.000 0.801 63 E CB -0.646 29.105 29.700 0.085 0.000 0.746 63 E HN 0.312 8.747 8.360 0.125 0.000 0.450 64 S N 1.007 116.714 115.700 0.012 0.000 2.368 64 S HA -0.344 4.097 4.470 -0.049 0.000 0.226 64 S C 2.413 176.952 174.600 -0.103 0.000 1.044 64 S CA 2.740 60.920 58.200 -0.034 0.000 1.062 64 S CB -0.046 63.156 63.200 0.004 0.000 0.931 64 S HN -0.229 8.122 8.310 0.068 0.000 0.440 65 L N -1.621 119.554 121.223 -0.079 0.000 2.042 65 L HA -0.302 3.977 4.340 -0.102 0.000 0.210 65 L C 1.143 177.747 176.870 -0.443 0.000 1.076 65 L CA 2.611 57.373 54.840 -0.130 0.000 0.749 65 L CB 0.518 42.606 42.059 0.049 0.000 0.893 65 L HN 0.156 8.218 8.230 0.009 0.173 0.432 66 G N -6.880 101.307 108.800 -1.022 0.000 3.912 66 G HA2 0.166 3.633 3.960 -0.822 0.000 0.203 66 G HA3 0.166 2.669 3.960 -2.429 0.000 0.203 66 G C -1.179 172.847 174.900 -1.457 0.000 1.112 66 G CA 0.442 44.554 45.100 -1.647 0.000 0.871 66 G HN -0.362 7.501 8.290 -0.711 0.000 0.549 67 F N -2.379 117.573 119.950 0.004 0.000 2.726 67 F HA 0.509 5.038 4.527 0.003 0.000 0.324 67 F C -1.976 173.827 175.800 0.004 0.000 1.140 67 F CA -2.645 55.357 58.000 0.003 0.000 0.964 67 F CB 2.946 41.946 39.000 0.001 0.000 1.399 67 F HN -0.251 7.630 8.300 -0.499 0.120 0.491 68 E N -0.042 120.269 120.200 0.185 0.000 2.195 68 E HA 0.341 4.745 4.350 0.090 0.000 0.271 68 E C -2.347 174.322 176.600 0.115 0.000 0.923 68 E CA -1.905 54.562 56.400 0.112 0.000 0.790 68 E CB 3.327 33.067 29.700 0.067 0.000 1.155 68 E HN 0.406 8.909 8.360 0.238 0.000 0.402 69 A N 6.166 129.029 122.820 0.071 0.000 2.357 69 A HA 0.577 5.108 4.320 0.029 -0.194 0.295 69 A C -1.578 175.999 177.584 -0.011 0.000 1.121 69 A CA -1.305 50.752 52.037 0.033 0.000 0.742 69 A CB 2.073 21.097 19.000 0.040 0.000 1.181 69 A HN 0.449 8.632 8.150 0.054 0.000 0.454 70 S N 4.701 120.389 115.700 -0.020 0.000 2.596 70 S HA 0.378 4.825 4.470 -0.039 0.000 0.318 70 S C -0.694 173.878 174.600 -0.046 0.000 1.097 70 S CA -1.426 56.755 58.200 -0.031 0.000 1.080 70 S CB 2.226 65.417 63.200 -0.015 0.000 0.991 70 S HN 0.651 8.953 8.310 -0.013 0.000 0.471 71 L N 5.780 126.964 121.223 -0.065 0.000 2.597 71 L HA 0.184 4.666 4.340 -0.085 -0.194 0.261 71 L C 0.351 177.194 176.870 -0.045 0.000 1.389 71 L CA 0.551 55.347 54.840 -0.073 0.000 1.203 71 L CB -2.126 39.877 42.059 -0.093 0.000 1.401 71 L HN 0.722 8.909 8.230 -0.071 0.000 0.443 72 V N -0.368 119.526 119.914 -0.034 0.000 2.332 72 V HA -0.357 3.754 4.120 -0.015 0.000 0.248 72 V C 0.409 176.493 176.094 -0.016 0.000 1.055 72 V CA 1.243 63.531 62.300 -0.019 0.000 1.038 72 V CB 0.031 31.847 31.823 -0.011 0.000 0.651 72 V HN 0.607 8.725 8.190 -0.037 0.050 0.450 73 K N -1.905 118.480 120.400 -0.024 0.000 6.568 73 K HA -0.461 3.991 4.320 -0.038 -0.155 0.743 73 K C -0.364 176.239 176.600 0.006 0.000 1.943 73 K CA 0.523 56.799 56.287 -0.018 0.000 1.677 73 K CB -0.822 31.671 32.500 -0.012 0.000 1.940 73 K HN -0.276 7.841 8.250 -0.038 0.110 0.318 74 I N -0.060 120.524 120.570 0.023 0.000 3.775 74 I HA -0.486 3.730 4.170 0.076 0.000 0.126 74 I C -1.900 174.237 176.117 0.032 0.000 1.037 74 I CA 1.675 63.005 61.300 0.051 0.000 2.738 74 I CB -0.390 37.651 38.000 0.068 0.000 1.374 74 I HN 0.541 9.214 8.210 0.011 -0.456 0.342 75 E N 0.000 120.215 120.200 0.024 0.000 2.725 75 E HA 0.000 4.363 4.350 0.022 0.000 0.291 75 E CA 0.000 56.413 56.400 0.022 0.000 0.976 75 E CB 0.000 29.707 29.700 0.011 0.000 0.812 75 E HN 0.000 8.374 8.360 0.024 0.000 0.440