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 1boc_1_A DATA FIRST_RESID 0 DATA SEQUENCE MKSPEELKGI FEKYADKEGD GNQLSKEELK LLLQTEFPSL LKGMSTLDEL DATA SEQUENCE FEELDKNGDG EVSFEEFQVL VKKISQ 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 0 M HA 0.000 4.538 4.480 0.097 0.000 0.000 0 M C 0.000 176.361 176.300 0.101 0.000 0.000 0 M CA 0.000 55.380 55.300 0.133 0.000 0.000 0 M CB 0.000 32.731 32.600 0.218 0.000 0.000 1 K N -0.003 120.461 120.400 0.105 0.000 2.365 1 K HA 0.070 4.413 4.320 0.040 0.000 0.199 1 K C -1.166 175.472 176.600 0.064 0.000 1.045 1 K CA 1.565 57.889 56.287 0.062 0.000 0.962 1 K CB 0.065 32.592 32.500 0.045 0.000 0.759 1 K HN 0.186 8.522 8.250 0.144 0.000 0.469 2 S N -4.476 111.273 115.700 0.080 0.000 2.819 2 S HA 0.443 4.949 4.470 0.059 0.000 0.299 2 S C -2.410 172.229 174.600 0.065 0.000 1.192 2 S CA -2.532 55.712 58.200 0.073 0.000 0.847 2 S CB 1.448 64.705 63.200 0.095 0.000 1.224 2 S HN -0.618 7.703 8.310 0.095 0.046 0.537 3 P HA -0.098 4.345 4.420 0.039 0.000 0.245 3 P C -1.504 175.822 177.300 0.045 0.000 1.670 3 P CA 0.598 63.725 63.100 0.044 0.000 1.146 3 P CB -1.690 30.033 31.700 0.039 0.000 1.954 4 E N -3.235 116.994 120.200 0.049 0.000 2.442 4 E HA -0.487 3.890 4.350 0.045 0.000 0.256 4 E C -1.288 175.343 176.600 0.052 0.000 1.095 4 E CA 1.139 57.564 56.400 0.043 0.000 0.747 4 E CB -1.815 27.899 29.700 0.024 0.000 1.310 4 E HN 0.375 8.735 8.360 0.054 0.032 0.396 5 E N -3.177 117.070 120.200 0.078 0.000 2.364 5 E HA -0.048 4.340 4.350 0.063 0.000 0.203 5 E C 1.050 177.731 176.600 0.136 0.000 0.888 5 E CA 1.981 58.435 56.400 0.089 0.000 0.989 5 E CB 0.496 30.256 29.700 0.099 0.000 0.985 5 E HN -0.142 8.271 8.360 0.089 0.000 0.499 6 L N -0.630 120.698 121.223 0.175 0.000 2.062 6 L HA -0.074 4.462 4.340 0.326 0.000 0.202 6 L C 1.063 178.127 176.870 0.325 0.000 1.079 6 L CA 3.212 58.223 54.840 0.284 0.000 0.755 6 L CB -0.483 41.728 42.059 0.255 0.000 0.913 6 L HN -0.365 7.955 8.230 0.149 0.000 0.445 7 K N 0.674 121.219 120.400 0.243 0.000 2.293 7 K HA -0.365 4.026 4.320 0.119 0.000 0.204 7 K C 1.383 178.022 176.600 0.064 0.000 1.045 7 K CA 2.292 58.654 56.287 0.124 0.000 0.933 7 K CB -0.564 31.948 32.500 0.019 0.000 0.736 7 K HN 0.370 8.895 8.250 0.210 -0.150 0.463 8 G N -2.456 106.372 108.800 0.047 0.000 2.453 8 G HA2 -0.190 3.914 3.960 -0.081 0.000 0.215 8 G HA3 -0.190 3.738 3.960 -0.053 0.000 0.215 8 G C 0.973 175.755 174.900 -0.198 0.000 1.201 8 G CA 1.091 46.154 45.100 -0.062 0.000 0.784 8 G HN -0.391 7.896 8.290 0.088 0.056 0.545 9 I N 2.355 122.819 120.570 -0.177 0.000 2.185 9 I HA -0.324 2.979 4.170 -1.444 0.000 0.246 9 I C 0.637 176.530 176.117 -0.373 0.000 1.088 9 I CA 2.365 63.357 61.300 -0.513 0.000 1.347 9 I CB -0.214 37.831 38.000 0.075 0.000 1.041 9 I HN -0.743 7.476 8.210 0.014 0.000 0.415 10 F N 0.450 120.204 119.950 -0.325 0.000 2.668 10 F HA -0.127 4.189 4.527 -0.352 0.000 0.365 10 F C -1.436 174.194 175.800 -0.283 0.000 1.165 10 F CA 0.686 58.496 58.000 -0.317 0.000 1.344 10 F CB -2.113 36.711 39.000 -0.294 0.000 1.658 10 F HN -0.627 7.698 8.300 0.168 0.076 0.620 11 E N -3.529 116.475 120.200 -0.326 0.000 1.237 11 E HA -0.071 4.188 4.350 -0.264 -0.067 0.205 11 E C -0.932 175.516 176.600 -0.253 0.000 0.979 11 E CA 0.471 56.717 56.400 -0.256 0.000 0.945 11 E CB 0.284 29.882 29.700 -0.171 0.000 4.739 11 E HN 0.141 8.177 8.360 -0.405 0.081 0.646 12 K N 0.189 120.374 120.400 -0.359 0.000 2.065 12 K HA -0.061 4.148 4.320 -0.185 0.000 0.211 12 K C 1.313 177.786 176.600 -0.211 0.000 1.025 12 K CA 2.457 58.543 56.287 -0.334 0.000 0.948 12 K CB 0.964 33.130 32.500 -0.556 0.000 0.798 12 K HN -0.246 7.630 8.250 -0.452 0.104 0.450 13 Y N -1.678 118.573 120.300 -0.083 0.000 2.206 13 Y HA -0.185 4.326 4.550 -0.066 0.000 0.292 13 Y C 2.217 178.031 175.900 -0.144 0.000 1.123 13 Y CA 0.515 58.565 58.100 -0.084 0.000 1.142 13 Y CB -1.133 37.297 38.460 -0.050 0.000 1.006 13 Y HN -0.784 6.672 8.280 -1.373 0.000 0.518 14 A N -1.287 121.429 122.820 -0.174 0.000 2.042 14 A HA -0.390 3.838 4.320 -0.252 -0.060 0.222 14 A C 1.033 178.452 177.584 -0.274 0.000 1.167 14 A CA 2.700 54.525 52.037 -0.354 0.000 0.649 14 A CB -0.584 17.885 19.000 -0.885 0.000 0.809 14 A HN -0.399 7.585 8.150 -0.277 0.000 0.457 15 D N -6.102 114.164 120.400 -0.224 0.000 2.271 15 D HA -0.162 4.731 4.640 -0.173 -0.356 0.206 15 D C 0.830 177.079 176.300 -0.085 0.000 0.967 15 D CA 1.126 55.031 54.000 -0.158 0.000 0.867 15 D CB 0.440 41.150 40.800 -0.149 0.000 0.960 15 D HN -0.101 7.989 8.370 -0.238 0.137 0.509 16 K N -0.991 119.383 120.400 -0.042 0.000 2.074 16 K HA -0.276 4.038 4.320 -0.010 0.000 0.209 16 K C 1.342 177.929 176.600 -0.020 0.000 1.048 16 K CA 2.308 58.590 56.287 -0.008 0.000 0.926 16 K CB -0.185 32.338 32.500 0.038 0.000 0.713 16 K HN -0.284 7.817 8.250 -0.032 0.130 0.444 17 E N -1.287 118.895 120.200 -0.030 0.000 2.040 17 E HA -0.103 4.236 4.350 -0.019 0.000 0.205 17 E C 0.799 177.375 176.600 -0.041 0.000 0.936 17 E CA 1.629 58.011 56.400 -0.028 0.000 0.900 17 E CB 0.736 30.422 29.700 -0.023 0.000 0.889 17 E HN -0.858 7.580 8.360 -0.036 -0.100 0.503 18 G N -1.882 106.885 108.800 -0.056 0.000 3.271 18 G HA2 0.178 4.111 3.960 -0.045 0.000 0.174 18 G HA3 0.178 4.108 3.960 -0.050 0.000 0.174 18 G C -1.671 173.177 174.900 -0.087 0.000 1.385 18 G CA -1.199 43.867 45.100 -0.057 0.000 0.979 18 G HN 0.206 8.458 8.290 -0.064 0.000 0.610 19 D N 0.112 120.456 120.400 -0.094 0.000 2.300 19 D HA -0.225 4.354 4.640 -0.102 0.000 0.235 19 D C 1.541 177.723 176.300 -0.197 0.000 1.338 19 D CA 1.910 55.837 54.000 -0.123 0.000 0.903 19 D CB 0.856 41.589 40.800 -0.112 0.000 1.180 19 D HN -0.108 8.218 8.370 -0.075 0.000 0.485 20 G N -3.587 105.070 108.800 -0.238 0.000 3.502 20 G HA2 0.128 3.989 3.960 -0.382 0.000 0.267 20 G HA3 0.128 3.913 3.960 -0.291 0.000 0.267 20 G C -0.976 173.570 174.900 -0.591 0.000 1.090 20 G CA 0.054 44.937 45.100 -0.361 0.000 0.795 20 G HN 0.215 8.389 8.290 -0.192 0.000 0.535 21 N N -1.580 116.815 118.700 -0.508 0.000 2.203 21 N HA 0.055 4.448 4.740 -0.578 0.000 0.207 21 N C -1.479 173.677 175.510 -0.590 0.000 1.130 21 N CA -0.266 52.495 53.050 -0.481 0.000 0.861 21 N CB 0.782 39.225 38.487 -0.074 0.000 1.005 21 N HN 0.062 8.147 8.380 -0.340 0.092 0.507 22 Q N -3.822 115.548 119.800 -0.717 0.000 2.416 22 Q HA 0.369 4.811 4.340 -0.011 -0.109 0.281 22 Q C -2.162 173.628 176.000 -0.350 0.000 1.067 22 Q CA -1.131 54.489 55.803 -0.306 0.000 0.809 22 Q CB 3.811 32.513 28.738 -0.060 0.000 1.418 22 Q HN -0.811 6.972 8.270 -0.695 0.071 0.411 23 L N -0.787 120.399 121.223 -0.060 0.000 2.216 23 L HA 0.377 4.665 4.340 -0.087 0.000 0.260 23 L C -1.008 175.940 176.870 0.131 0.000 1.036 23 L CA -1.542 53.303 54.840 0.010 0.000 0.914 23 L CB 3.687 45.818 42.059 0.120 0.000 1.501 23 L HN 0.333 8.503 8.230 0.116 0.130 0.485 24 S N -3.673 112.127 115.700 0.167 0.000 2.757 24 S HA 0.447 5.302 4.470 0.311 -0.198 0.285 24 S C -0.053 174.658 174.600 0.185 0.000 1.196 24 S CA -0.998 57.319 58.200 0.194 0.000 0.856 24 S CB 2.273 65.524 63.200 0.085 0.000 1.212 24 S HN -0.099 8.302 8.310 0.151 0.000 0.516 25 K N 1.999 122.448 120.400 0.082 0.000 2.228 25 K HA -0.224 4.183 4.320 0.144 0.000 0.202 25 K C 0.579 177.202 176.600 0.038 0.000 1.051 25 K CA 2.939 59.259 56.287 0.055 0.000 0.960 25 K CB 0.217 32.672 32.500 -0.076 0.000 0.743 25 K HN 0.654 8.906 8.250 0.003 0.000 0.458 26 E N -5.340 114.871 120.200 0.019 0.000 2.494 26 E HA -0.123 4.222 4.350 -0.008 0.000 0.193 26 E C 0.225 176.828 176.600 0.005 0.000 1.074 26 E CA 0.999 57.400 56.400 0.002 0.000 0.867 26 E CB -1.156 28.540 29.700 -0.007 0.000 0.924 26 E HN 0.375 8.719 8.360 0.016 0.026 0.502 27 E N -4.210 116.015 120.200 0.041 0.000 2.789 27 E HA 0.199 4.525 4.350 -0.040 0.000 0.217 27 E C -0.621 176.037 176.600 0.096 0.000 0.970 27 E CA -0.579 55.850 56.400 0.049 0.000 1.201 27 E CB 1.020 30.794 29.700 0.122 0.000 1.069 27 E HN -0.608 7.701 8.360 0.072 0.094 0.499 28 L N -0.169 121.124 121.223 0.117 0.000 2.286 28 L HA 0.134 4.655 4.340 0.300 0.000 0.203 28 L C 0.485 177.420 176.870 0.107 0.000 1.068 28 L CA 2.198 57.159 54.840 0.203 0.000 0.811 28 L CB 1.070 43.283 42.059 0.257 0.000 0.989 28 L HN -0.817 7.470 8.230 0.095 0.000 0.467 29 K N -0.257 120.168 120.400 0.042 0.000 2.032 29 K HA -0.435 3.906 4.320 0.034 0.000 0.209 29 K C 1.806 178.350 176.600 -0.093 0.000 1.048 29 K CA 3.760 60.047 56.287 -0.001 0.000 0.927 29 K CB -0.301 32.193 32.500 -0.010 0.000 0.712 29 K HN -0.677 7.602 8.250 0.047 0.000 0.441 30 L N -4.024 117.070 121.223 -0.215 0.000 2.189 30 L HA -0.281 3.890 4.340 -0.283 0.000 0.214 30 L C 1.942 178.479 176.870 -0.554 0.000 1.097 30 L CA 2.761 57.344 54.840 -0.429 0.000 0.764 30 L CB -0.779 40.887 42.059 -0.655 0.000 0.900 30 L HN -0.128 7.996 8.230 -0.177 0.000 0.436 31 L N -0.208 120.785 121.223 -0.383 0.000 1.921 31 L HA -0.336 4.095 4.340 0.150 0.000 0.219 31 L C 1.588 178.461 176.870 0.005 0.000 1.081 31 L CA 3.039 57.885 54.840 0.009 0.000 0.771 31 L CB -0.259 42.003 42.059 0.338 0.000 0.888 31 L HN -0.580 7.341 8.230 -0.248 0.160 0.433 32 L N -5.101 116.161 121.223 0.065 0.000 2.051 32 L HA -0.425 3.982 4.340 0.044 -0.040 0.214 32 L C 2.529 179.378 176.870 -0.034 0.000 1.076 32 L CA 2.424 57.303 54.840 0.065 0.000 0.758 32 L CB -2.023 40.136 42.059 0.167 0.000 0.890 32 L HN -0.540 7.761 8.230 0.117 0.000 0.433 33 Q N -3.628 116.144 119.800 -0.046 0.000 2.096 33 Q HA -0.321 4.043 4.340 -0.024 -0.038 0.208 33 Q C 1.847 177.796 176.000 -0.086 0.000 0.993 33 Q CA 2.443 58.210 55.803 -0.060 0.000 0.862 33 Q CB 0.127 28.814 28.738 -0.086 0.000 0.915 33 Q HN -0.107 8.134 8.270 -0.046 0.002 0.416 34 T N -4.548 109.938 114.554 -0.114 0.000 2.732 34 T HA -0.173 4.137 4.350 -0.066 0.000 0.261 34 T C 1.561 176.147 174.700 -0.190 0.000 1.040 34 T CA 2.173 64.218 62.100 -0.092 0.000 1.145 34 T CB 0.087 68.954 68.868 -0.001 0.000 0.866 34 T HN -0.375 7.697 8.240 -0.136 0.087 0.427 35 E N 1.461 121.444 120.200 -0.362 0.000 2.011 35 E HA -0.143 3.809 4.350 -0.663 0.000 0.191 35 E C -0.587 175.377 176.600 -1.061 0.000 0.980 35 E CA 2.473 58.310 56.400 -0.939 0.000 0.814 35 E CB 1.055 29.891 29.700 -1.439 0.000 0.775 35 E HN -0.140 8.063 8.360 -0.263 0.000 0.454 36 F N -6.775 113.207 119.950 0.053 0.000 3.094 36 F HA 0.434 4.978 4.527 0.030 0.000 0.385 36 F C -2.295 173.523 175.800 0.029 0.000 1.231 36 F CA -3.569 54.452 58.000 0.035 0.000 1.207 36 F CB -0.479 38.540 39.000 0.031 0.000 1.703 36 F HN -0.679 7.202 8.300 -0.578 0.072 0.610 37 P HA -0.236 4.258 4.420 0.049 -0.045 0.218 37 P C 0.936 178.295 177.300 0.099 0.000 1.154 37 P CA 2.378 65.523 63.100 0.074 0.000 0.872 37 P CB 0.314 32.036 31.700 0.037 0.000 0.790 38 S N -6.272 109.495 115.700 0.112 0.000 2.803 38 S HA -0.080 4.428 4.470 0.064 0.000 0.228 38 S C 0.696 175.350 174.600 0.090 0.000 0.953 38 S CA 0.592 58.841 58.200 0.083 0.000 0.983 38 S CB -1.091 62.146 63.200 0.063 0.000 0.784 38 S HN -0.211 8.164 8.310 0.126 0.011 0.498 39 L N 0.058 121.365 121.223 0.140 0.000 2.492 39 L HA 0.028 4.399 4.340 0.051 0.000 0.223 39 L C -0.123 176.795 176.870 0.079 0.000 1.132 39 L CA 0.856 55.765 54.840 0.115 0.000 0.850 39 L CB 0.416 42.620 42.059 0.242 0.000 0.966 39 L HN -0.057 8.090 8.230 0.180 0.190 0.454 40 L N -3.485 117.787 121.223 0.081 0.000 2.536 40 L HA 0.144 4.520 4.340 0.061 0.000 0.242 40 L C -0.986 175.910 176.870 0.043 0.000 1.280 40 L CA -1.297 53.581 54.840 0.063 0.000 1.221 40 L CB -2.842 39.260 42.059 0.071 0.000 1.449 40 L HN -0.749 7.481 8.230 0.090 0.054 0.405 41 K N 1.178 121.596 120.400 0.030 0.000 3.336 41 K HA 0.107 4.441 4.320 0.023 0.000 0.252 41 K C 1.207 177.817 176.600 0.016 0.000 1.031 41 K CA -1.343 54.956 56.287 0.020 0.000 1.690 41 K CB 0.479 32.985 32.500 0.011 0.000 2.591 41 K HN -0.594 7.618 8.250 0.027 0.055 0.798 42 G N -2.188 106.617 108.800 0.008 0.000 2.168 42 G HA2 -0.342 3.619 3.960 0.001 0.000 0.263 42 G HA3 -0.342 3.622 3.960 0.007 0.000 0.263 42 G C -0.908 173.998 174.900 0.010 0.000 0.977 42 G CA 0.534 45.638 45.100 0.006 0.000 0.659 42 G HN 0.105 8.398 8.290 0.004 0.000 0.533 43 M N -3.058 116.549 119.600 0.012 0.000 7.318 43 M HA -0.532 3.956 4.480 0.013 0.000 0.157 43 M C -1.178 175.133 176.300 0.017 0.000 0.481 43 M CA 0.882 56.189 55.300 0.013 0.000 1.311 43 M CB 1.001 33.607 32.600 0.009 0.000 0.422 43 M HN -0.560 7.663 8.290 0.012 0.075 0.190 44 S N -6.060 109.650 115.700 0.017 0.000 3.364 44 S HA -0.439 4.042 4.470 0.018 0.000 0.361 44 S C -0.362 174.255 174.600 0.028 0.000 1.107 44 S CA 1.367 59.579 58.200 0.020 0.000 1.029 44 S CB -0.952 62.259 63.200 0.020 0.000 0.912 44 S HN 0.384 8.702 8.310 0.014 0.000 0.513 45 T N -0.978 113.593 114.554 0.029 0.000 2.753 45 T HA -0.118 4.260 4.350 0.045 0.000 0.309 45 T C 1.143 175.868 174.700 0.042 0.000 1.043 45 T CA 0.307 62.431 62.100 0.039 0.000 0.964 45 T CB 0.596 69.487 68.868 0.038 0.000 1.206 45 T HN -0.660 7.550 8.240 0.025 0.045 0.528 46 L N -4.887 116.368 121.223 0.054 0.000 5.044 46 L HA -0.382 3.992 4.340 0.056 0.000 0.412 46 L C -1.398 175.504 176.870 0.054 0.000 0.971 46 L CA 2.233 57.103 54.840 0.049 0.000 1.411 46 L CB -0.535 41.541 42.059 0.029 0.000 1.884 46 L HN 0.678 8.946 8.230 0.063 0.000 0.631 47 D N -3.532 116.911 120.400 0.072 0.000 1.769 47 D HA 0.036 4.725 4.640 0.082 0.000 0.521 47 D C 1.519 177.896 176.300 0.127 0.000 0.976 47 D CA 1.688 55.737 54.000 0.083 0.000 1.053 47 D CB 1.375 42.201 40.800 0.043 0.000 1.746 47 D HN -0.088 8.238 8.370 0.073 0.088 0.532 48 E N 1.528 121.784 120.200 0.094 0.000 2.516 48 E HA -0.178 4.232 4.350 0.100 0.000 0.199 48 E C 0.603 177.260 176.600 0.095 0.000 1.069 48 E CA 2.069 58.522 56.400 0.089 0.000 0.876 48 E CB 0.032 29.765 29.700 0.054 0.000 0.843 48 E HN -0.613 7.790 8.360 0.072 0.000 0.530 49 L N -1.938 119.357 121.223 0.120 0.000 2.341 49 L HA -0.081 4.296 4.340 0.062 0.000 0.214 49 L C 0.466 177.421 176.870 0.141 0.000 1.115 49 L CA 1.311 56.216 54.840 0.108 0.000 0.820 49 L CB 0.038 42.169 42.059 0.120 0.000 0.944 49 L HN -0.193 8.024 8.230 0.130 0.091 0.452 50 F N -0.706 119.275 119.950 0.051 0.000 2.219 50 F HA -0.211 4.364 4.527 0.080 0.000 0.294 50 F C 1.198 177.025 175.800 0.046 0.000 1.086 50 F CA 3.344 61.380 58.000 0.060 0.000 1.330 50 F CB 1.267 40.300 39.000 0.055 0.000 1.047 50 F HN -0.590 7.729 8.300 0.307 0.165 0.495 51 E N -2.228 118.079 120.200 0.177 0.000 2.285 51 E HA -0.105 4.512 4.350 0.049 -0.238 0.194 51 E C 0.572 177.166 176.600 -0.009 0.000 0.997 51 E CA 1.304 57.749 56.400 0.076 0.000 0.845 51 E CB 0.155 29.925 29.700 0.117 0.000 0.782 51 E HN -0.709 7.801 8.360 0.249 0.000 0.491 52 E N -3.345 116.852 120.200 -0.005 0.000 2.338 52 E HA -0.210 4.128 4.350 -0.021 0.000 0.197 52 E C 0.928 177.487 176.600 -0.069 0.000 1.007 52 E CA 1.537 57.920 56.400 -0.028 0.000 0.849 52 E CB 0.214 29.904 29.700 -0.017 0.000 0.774 52 E HN -0.523 7.827 8.360 0.030 0.028 0.506 53 L N -5.024 116.129 121.223 -0.116 0.000 2.546 53 L HA 0.050 4.321 4.340 -0.115 0.000 0.182 53 L C 0.535 177.310 176.870 -0.158 0.000 1.167 53 L CA 0.841 55.595 54.840 -0.144 0.000 0.845 53 L CB 1.007 42.965 42.059 -0.169 0.000 1.134 53 L HN -0.880 7.108 8.230 -0.136 0.161 0.500 54 D N -3.773 116.475 120.400 -0.253 0.000 2.553 54 D HA 0.270 4.842 4.640 -0.114 0.000 0.249 54 D C -1.667 174.554 176.300 -0.131 0.000 1.062 54 D CA -0.864 53.022 54.000 -0.191 0.000 1.085 54 D CB 3.092 43.752 40.800 -0.232 0.000 1.350 54 D HN -0.723 7.407 8.370 -0.399 0.000 0.575 55 K N -3.176 117.201 120.400 -0.038 0.000 2.553 55 K HA 0.185 4.550 4.320 0.075 0.000 0.205 55 K C -0.945 175.708 176.600 0.088 0.000 1.168 55 K CA 0.015 56.327 56.287 0.042 0.000 1.043 55 K CB 0.581 33.099 32.500 0.029 0.000 0.967 55 K HN 0.200 8.430 8.250 -0.033 0.000 0.585 56 N N -1.546 117.206 118.700 0.087 0.000 2.093 56 N HA 0.055 4.877 4.740 0.136 0.000 0.226 56 N C 0.743 176.328 175.510 0.125 0.000 1.388 56 N CA 0.475 53.590 53.050 0.109 0.000 0.752 56 N CB 0.909 39.436 38.487 0.066 0.000 1.240 56 N HN -0.753 7.793 8.380 0.041 -0.141 0.529 57 G N 0.716 109.597 108.800 0.134 0.000 2.517 57 G HA2 -0.320 3.696 3.960 0.092 0.000 0.222 57 G HA3 -0.320 3.905 3.960 0.140 -0.181 0.222 57 G C -0.101 174.923 174.900 0.206 0.000 1.109 57 G CA 1.263 46.451 45.100 0.147 0.000 0.746 57 G HN 0.139 8.500 8.290 0.092 -0.015 0.576 58 D N -4.569 115.983 120.400 0.252 0.000 3.124 58 D HA -0.249 4.466 4.640 0.126 0.000 0.212 58 D C -0.067 176.325 176.300 0.153 0.000 1.092 58 D CA 0.521 54.618 54.000 0.161 0.000 0.939 58 D CB -0.403 40.459 40.800 0.104 0.000 1.088 58 D HN -0.317 8.200 8.370 0.316 0.042 0.432 59 G N -3.861 105.120 108.800 0.301 0.000 2.179 59 G HA2 -0.362 3.171 3.960 -0.713 0.000 0.220 59 G HA3 -0.362 3.548 3.960 -0.084 0.000 0.220 59 G C -2.084 173.020 174.900 0.339 0.000 0.990 59 G CA -0.037 45.060 45.100 -0.006 0.000 0.646 59 G HN 0.033 8.674 8.290 0.640 0.033 0.517 60 E N -0.476 120.023 120.200 0.499 0.000 2.249 60 E HA 0.822 5.574 4.350 0.318 -0.211 0.263 60 E C -2.270 174.512 176.600 0.302 0.000 0.950 60 E CA -2.408 54.199 56.400 0.346 0.000 0.827 60 E CB 3.585 33.394 29.700 0.182 0.000 1.220 60 E HN -0.495 7.989 8.360 0.490 0.169 0.411 61 V N 3.189 123.243 119.914 0.234 0.000 2.445 61 V HA 0.261 4.400 4.120 0.031 0.000 0.283 61 V C -1.101 175.177 176.094 0.307 0.000 1.014 61 V CA -1.442 60.957 62.300 0.164 0.000 0.852 61 V CB 2.493 34.427 31.823 0.186 0.000 1.021 61 V HN 0.048 8.332 8.190 0.232 0.045 0.435 62 S N 7.413 123.277 115.700 0.273 0.000 2.617 62 S HA 0.170 4.968 4.470 0.547 0.000 0.259 62 S C 0.525 175.433 174.600 0.513 0.000 1.301 62 S CA -0.312 58.151 58.200 0.438 0.000 0.984 62 S CB 1.334 64.690 63.200 0.260 0.000 0.954 62 S HN 0.029 8.439 8.310 0.167 0.000 0.572 63 F N -0.773 119.338 119.950 0.268 0.000 2.494 63 F HA -0.232 3.801 4.527 -0.824 0.000 0.298 63 F C 0.016 175.758 175.800 -0.097 0.000 1.106 63 F CA 1.261 59.038 58.000 -0.371 0.000 1.452 63 F CB -0.138 38.600 39.000 -0.437 0.000 1.085 63 F HN 0.324 9.093 8.300 0.781 0.000 0.569 64 E N -2.457 117.788 120.200 0.074 0.000 2.216 64 E HA -0.113 4.204 4.350 -0.056 0.000 0.192 64 E C 0.983 177.539 176.600 -0.074 0.000 0.988 64 E CA 2.073 58.464 56.400 -0.015 0.000 0.834 64 E CB 0.147 29.868 29.700 0.035 0.000 0.772 64 E HN -0.677 7.720 8.360 0.183 0.073 0.479 65 E N -3.054 117.127 120.200 -0.031 0.000 2.431 65 E HA 0.014 4.305 4.350 -0.099 0.000 0.200 65 E C 0.937 177.498 176.600 -0.065 0.000 0.995 65 E CA -0.040 56.321 56.400 -0.064 0.000 0.915 65 E CB 0.301 29.962 29.700 -0.065 0.000 0.930 65 E HN -0.323 7.931 8.360 0.045 0.133 0.496 66 F N 1.629 121.433 119.950 -0.243 0.000 2.769 66 F HA -0.166 4.277 4.527 -0.141 0.000 0.304 66 F C -0.102 175.409 175.800 -0.482 0.000 1.158 66 F CA -0.477 57.344 58.000 -0.298 0.000 1.398 66 F CB 0.044 38.826 39.000 -0.363 0.000 1.094 66 F HN -0.258 7.918 8.300 0.028 0.140 0.553 67 Q N -1.800 117.686 119.800 -0.522 0.000 2.163 67 Q HA -0.198 3.727 4.340 -0.692 0.000 0.198 67 Q C 1.827 177.575 176.000 -0.418 0.000 0.954 67 Q CA 3.030 58.511 55.803 -0.537 0.000 0.851 67 Q CB -0.304 28.206 28.738 -0.379 0.000 0.928 67 Q HN -0.039 7.905 8.270 -0.352 0.116 0.459 68 V N -0.865 118.853 119.914 -0.326 0.000 2.828 68 V HA -0.344 3.654 4.120 -0.204 0.000 0.260 68 V C 1.171 177.089 176.094 -0.292 0.000 1.101 68 V CA 3.228 65.381 62.300 -0.245 0.000 1.123 68 V CB -0.851 30.866 31.823 -0.177 0.000 0.704 68 V HN -0.607 7.407 8.190 -0.293 0.000 0.493 69 L N -2.818 118.119 121.223 -0.476 0.000 2.463 69 L HA 0.135 4.294 4.340 -0.302 0.000 0.219 69 L C 1.457 178.026 176.870 -0.502 0.000 1.088 69 L CA 1.448 55.974 54.840 -0.523 0.000 0.849 69 L CB 0.052 41.560 42.059 -0.918 0.000 1.012 69 L HN -0.445 7.255 8.230 -0.601 0.170 0.468 70 V N -1.606 117.969 119.914 -0.564 0.000 2.469 70 V HA -0.370 3.585 4.120 -0.274 0.000 0.251 70 V C 1.110 177.101 176.094 -0.172 0.000 1.064 70 V CA 3.262 65.361 62.300 -0.334 0.000 1.066 70 V CB -0.540 31.084 31.823 -0.333 0.000 0.667 70 V HN -0.405 7.251 8.190 -0.663 0.136 0.461 71 K N -1.621 118.671 120.400 -0.179 0.000 2.627 71 K HA -0.014 4.256 4.320 -0.084 0.000 0.212 71 K C -0.193 176.347 176.600 -0.099 0.000 1.041 71 K CA 0.042 56.261 56.287 -0.113 0.000 1.205 71 K CB -0.948 31.485 32.500 -0.112 0.000 0.936 71 K HN -0.779 7.312 8.250 -0.231 0.020 0.489 72 K N -2.939 117.409 120.400 -0.088 0.000 2.438 72 K HA 0.188 4.451 4.320 -0.096 0.000 0.206 72 K C -0.170 176.447 176.600 0.029 0.000 1.081 72 K CA -0.586 55.666 56.287 -0.059 0.000 1.053 72 K CB 1.083 33.556 32.500 -0.044 0.000 0.908 72 K HN -0.094 7.891 8.250 -0.102 0.204 0.556 73 I N -3.879 116.749 120.570 0.097 0.000 3.194 73 I HA 0.085 4.649 4.170 0.657 0.000 0.271 73 I C 1.163 177.398 176.117 0.196 0.000 1.150 73 I CA -0.337 61.148 61.300 0.308 0.000 1.440 73 I CB 0.601 38.765 38.000 0.273 0.000 1.276 73 I HN -0.824 7.407 8.210 0.035 0.000 0.457 74 S N 1.629 117.384 115.700 0.091 0.000 2.531 74 S HA -0.350 4.179 4.470 0.097 0.000 0.235 74 S C 0.016 174.633 174.600 0.028 0.000 1.061 74 S CA 2.066 60.304 58.200 0.063 0.000 1.250 74 S CB 0.245 63.459 63.200 0.023 0.000 1.183 74 S HN -0.311 8.039 8.310 0.066 0.000 0.413 75 Q N 0.000 119.782 119.800 -0.030 0.000 2.315 75 Q HA 0.000 4.298 4.340 -0.070 0.000 0.214 75 Q CA 0.000 55.765 55.803 -0.064 0.000 1.022 75 Q CB 0.000 28.645 28.738 -0.155 0.000 1.108 75 Q HN 0.000 8.249 8.270 -0.035 0.000 0.481