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 1rqm_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATMTLTDANF QQAIQGDGPV LVDFWAAWCG PCRMMAPVLE EFAEAHADKV DATA SEQUENCE TVAKLNVDEN PETTSQFGIM SIPTLILFKG GEPVKQLIGY QPKEQLEAQL DATA SEQUENCE ADVLQ 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 A HA 0.000 4.316 4.320 -0.006 0.000 0.244 1 A C 0.000 177.582 177.584 -0.004 0.000 1.274 1 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 1 A CB 0.000 19.001 19.000 0.002 0.000 0.831 2 T N 2.005 116.555 114.554 -0.008 0.000 2.640 2 T HA -0.098 4.246 4.350 -0.010 0.000 0.316 2 T C -0.628 174.072 174.700 -0.000 0.000 1.036 2 T CA 1.419 63.513 62.100 -0.010 0.000 1.009 2 T CB 0.326 69.180 68.868 -0.024 0.000 1.017 2 T HN 0.166 8.400 8.240 -0.010 0.000 0.530 3 M N -0.974 118.627 119.600 0.003 0.000 3.557 3 M HA 0.242 4.826 4.480 0.017 -0.093 0.301 3 M C -0.804 175.511 176.300 0.024 0.000 1.451 3 M CA -1.193 54.115 55.300 0.014 0.000 0.816 3 M CB 2.789 35.397 32.600 0.013 0.000 1.848 3 M HN 0.155 8.443 8.290 -0.002 0.000 0.456 4 T N 4.108 118.689 114.554 0.045 0.000 2.903 4 T HA 0.027 4.734 4.350 0.096 -0.299 0.299 4 T C 0.241 174.978 174.700 0.063 0.000 1.041 4 T CA 1.859 64.005 62.100 0.077 0.000 1.138 4 T CB -0.277 68.651 68.868 0.100 0.000 1.040 4 T HN 0.056 8.321 8.240 0.041 0.000 0.524 5 L N 2.273 123.540 121.223 0.073 0.000 2.397 5 L HA 0.553 4.924 4.340 0.052 0.000 0.251 5 L C -1.905 175.016 176.870 0.085 0.000 1.064 5 L CA -1.212 53.665 54.840 0.062 0.000 0.859 5 L CB 2.680 44.758 42.059 0.033 0.000 1.468 5 L HN 0.124 8.412 8.230 0.097 0.000 0.411 6 T N -3.380 111.222 114.554 0.079 0.000 2.858 6 T HA 0.320 4.716 4.350 0.076 0.000 0.285 6 T C -0.148 174.606 174.700 0.090 0.000 1.052 6 T CA -1.913 60.231 62.100 0.074 0.000 1.009 6 T CB 2.635 71.534 68.868 0.051 0.000 1.241 6 T HN -0.386 7.895 8.240 0.069 0.000 0.542 7 D N 2.763 123.197 120.400 0.056 0.000 2.103 7 D HA -0.398 4.466 4.640 0.015 -0.215 0.190 7 D C 1.335 177.678 176.300 0.073 0.000 0.997 7 D CA 4.201 58.222 54.000 0.034 0.000 0.833 7 D CB 0.170 40.964 40.800 -0.010 0.000 0.961 7 D HN 0.554 8.947 8.370 0.038 0.000 0.447 8 A N -3.448 119.402 122.820 0.051 0.000 2.125 8 A HA -0.169 4.179 4.320 0.047 0.000 0.219 8 A C 1.605 179.223 177.584 0.056 0.000 1.156 8 A CA 2.137 54.202 52.037 0.047 0.000 0.671 8 A CB -0.433 18.584 19.000 0.029 0.000 0.794 8 A HN 0.283 8.455 8.150 0.036 0.000 0.459 9 N N -2.223 116.517 118.700 0.068 0.000 2.322 9 N HA -0.011 4.743 4.740 0.023 0.000 0.181 9 N C 1.274 176.814 175.510 0.051 0.000 1.088 9 N CA 0.768 53.844 53.050 0.044 0.000 0.885 9 N CB 1.055 39.560 38.487 0.029 0.000 1.013 9 N HN -0.349 7.893 8.380 0.082 0.188 0.472 10 F N 3.534 123.441 119.950 -0.071 0.000 2.043 10 F HA -0.540 3.902 4.527 -0.142 0.000 0.297 10 F C 1.332 177.036 175.800 -0.161 0.000 1.118 10 F CA 4.546 62.475 58.000 -0.119 0.000 1.202 10 F CB 0.011 38.959 39.000 -0.087 0.000 0.965 10 F HN 0.197 8.531 8.300 0.237 0.108 0.482 11 Q N -3.459 116.434 119.800 0.156 0.000 2.045 11 Q HA -0.496 3.837 4.340 -0.012 0.000 0.206 11 Q C 2.718 178.674 176.000 -0.073 0.000 0.991 11 Q CA 3.679 59.499 55.803 0.028 0.000 0.851 11 Q CB -0.654 28.132 28.738 0.079 0.000 0.911 11 Q HN -0.303 8.131 8.270 0.274 0.000 0.418 12 Q N -2.577 117.199 119.800 -0.042 0.000 2.291 12 Q HA -0.283 4.032 4.340 -0.042 0.000 0.206 12 Q C 0.862 176.807 176.000 -0.091 0.000 0.976 12 Q CA 1.883 57.656 55.803 -0.051 0.000 0.875 12 Q CB -0.275 28.449 28.738 -0.023 0.000 0.927 12 Q HN -0.158 8.050 8.270 -0.002 0.061 0.450 13 A N -1.569 121.161 122.820 -0.150 0.000 1.835 13 A HA -0.205 4.035 4.320 -0.133 0.000 0.213 13 A C 1.831 179.262 177.584 -0.254 0.000 1.210 13 A CA 2.596 54.515 52.037 -0.198 0.000 0.605 13 A CB 0.432 19.282 19.000 -0.250 0.000 0.860 13 A HN -0.268 7.658 8.150 -0.156 0.130 0.447 14 I N -3.541 116.765 120.570 -0.440 0.000 2.423 14 I HA -0.506 3.397 4.170 -0.446 0.000 0.254 14 I C 1.538 177.507 176.117 -0.246 0.000 1.151 14 I CA 3.014 63.986 61.300 -0.547 0.000 1.421 14 I CB -0.648 36.587 38.000 -1.275 0.000 1.079 14 I HN 0.200 8.083 8.210 -0.545 0.000 0.431 15 Q N 0.744 120.448 119.800 -0.160 0.000 2.291 15 Q HA -0.209 4.197 4.340 -0.033 -0.085 0.206 15 Q C 1.682 177.658 176.000 -0.039 0.000 0.976 15 Q CA 1.238 57.003 55.803 -0.064 0.000 0.875 15 Q CB -1.281 27.431 28.738 -0.043 0.000 0.927 15 Q HN 0.171 8.303 8.270 -0.185 0.028 0.450 16 G N -0.280 108.486 108.800 -0.056 0.000 2.491 16 G HA2 -0.207 3.737 3.960 -0.027 0.000 0.242 16 G HA3 -0.207 3.727 3.960 -0.043 0.000 0.242 16 G C -1.386 173.505 174.900 -0.015 0.000 1.266 16 G CA -0.727 44.352 45.100 -0.035 0.000 0.844 16 G HN -0.062 8.015 8.290 -0.091 0.158 0.571 17 D N 2.102 122.497 120.400 -0.008 0.000 3.085 17 D HA -0.059 4.585 4.640 0.007 0.000 0.243 17 D C -0.756 175.543 176.300 -0.003 0.000 1.232 17 D CA -0.889 53.111 54.000 -0.000 0.000 0.913 17 D CB -1.374 39.427 40.800 0.001 0.000 1.108 17 D HN 0.112 8.475 8.370 -0.011 0.000 0.468 18 G N -0.467 108.331 108.800 -0.004 0.000 2.623 18 G HA2 0.154 4.111 3.960 -0.005 0.000 0.290 18 G HA3 0.154 4.108 3.960 -0.010 0.000 0.290 18 G C -3.270 171.629 174.900 -0.002 0.000 1.437 18 G CA -1.114 43.982 45.100 -0.006 0.000 0.798 18 G HN -0.651 7.538 8.290 -0.003 0.099 0.488 19 P HA -0.090 4.464 4.420 0.009 -0.128 0.263 19 P C -1.725 175.575 177.300 0.000 0.000 1.247 19 P CA -0.282 62.816 63.100 -0.003 0.000 0.876 19 P CB -0.478 31.209 31.700 -0.022 0.000 0.928 20 V N 6.948 126.873 119.914 0.018 0.000 2.320 20 V HA 0.091 4.198 4.120 -0.022 0.000 0.265 20 V C -1.348 174.770 176.094 0.041 0.000 1.048 20 V CA -0.655 61.644 62.300 -0.002 0.000 0.865 20 V CB 0.126 31.912 31.823 -0.061 0.000 1.043 20 V HN 0.984 9.095 8.190 0.044 0.105 0.474 21 L N 9.618 130.859 121.223 0.030 0.000 2.325 21 L HA 0.472 5.027 4.340 0.066 -0.175 0.284 21 L C -2.024 174.854 176.870 0.012 0.000 1.089 21 L CA -0.741 54.131 54.840 0.054 0.000 0.836 21 L CB 1.177 43.295 42.059 0.100 0.000 1.184 21 L HN 0.683 8.814 8.230 0.017 0.109 0.444 22 V N 8.738 128.656 119.914 0.006 0.000 2.348 22 V HA 0.266 4.473 4.120 -0.174 -0.192 0.270 22 V C -2.140 173.914 176.094 -0.068 0.000 1.037 22 V CA -0.449 61.769 62.300 -0.136 0.000 0.872 22 V CB 2.018 33.662 31.823 -0.299 0.000 1.002 22 V HN 1.118 9.359 8.190 0.084 0.000 0.464 23 D N 10.143 130.523 120.400 -0.033 0.000 2.485 23 D HA 0.316 5.046 4.640 0.151 0.000 0.221 23 D C -1.536 174.907 176.300 0.239 0.000 1.112 23 D CA -1.582 52.492 54.000 0.123 0.000 0.911 23 D CB 0.369 41.250 40.800 0.134 0.000 1.019 23 D HN 0.663 8.884 8.370 -0.050 0.119 0.516 24 F N 5.613 125.701 119.950 0.229 0.000 2.413 24 F HA 0.389 5.186 4.527 0.173 -0.166 0.359 24 F C -0.400 175.519 175.800 0.200 0.000 1.122 24 F CA -0.261 57.853 58.000 0.190 0.000 1.160 24 F CB 0.411 39.502 39.000 0.151 0.000 1.146 24 F HN 0.513 9.102 8.300 0.482 0.000 0.514 25 W N 1.972 123.405 121.300 0.222 0.000 3.164 25 W HA 0.521 5.201 4.660 0.033 0.000 0.325 25 W C -3.244 173.335 176.519 0.100 0.000 1.228 25 W CA -2.706 54.690 57.345 0.085 0.000 1.024 25 W CB 3.069 32.546 29.460 0.028 0.000 1.534 25 W HN 0.800 9.076 8.180 0.160 0.000 0.614 26 A N -4.388 118.285 122.820 -0.244 0.000 2.606 26 A HA 0.550 4.562 4.320 -0.795 -0.168 0.293 26 A C -0.305 177.160 177.584 -0.199 0.000 1.082 26 A CA -0.921 50.866 52.037 -0.417 0.000 0.685 26 A CB 3.063 22.072 19.000 0.014 0.000 1.284 26 A HN -0.298 7.955 8.150 0.171 0.000 0.408 27 A N -1.092 121.651 122.820 -0.129 0.000 2.259 27 A HA -0.197 4.333 4.320 0.351 0.000 0.212 27 A C -0.493 177.281 177.584 0.317 0.000 1.178 27 A CA 2.801 54.939 52.037 0.169 0.000 0.734 27 A CB -0.212 18.854 19.000 0.109 0.000 0.774 27 A HN 0.832 9.184 8.150 -0.269 -0.363 0.481 28 W N -5.905 115.430 121.300 0.059 0.000 2.340 28 W HA 0.134 4.836 4.660 0.070 0.000 0.250 28 W C -1.451 175.107 176.519 0.065 0.000 0.952 28 W CA -1.239 56.140 57.345 0.057 0.000 1.219 28 W CB 0.083 29.555 29.460 0.021 0.000 0.921 28 W HN -0.632 7.622 8.180 0.285 0.098 0.603 29 C N 1.531 120.254 119.300 -0.962 0.000 2.595 29 C HA 0.326 3.863 4.460 -1.539 0.000 0.374 29 C C 1.987 176.714 174.990 -0.438 0.000 1.250 29 C CA -1.983 56.382 59.018 -1.088 0.000 1.595 29 C CB -1.641 25.483 27.740 -1.027 0.000 2.257 29 C HN -0.417 7.416 8.230 -0.662 0.000 0.568 30 G N 4.527 113.141 108.800 -0.311 0.000 2.783 30 G HA2 -0.377 3.525 3.960 -0.096 0.000 0.225 30 G HA3 -0.377 3.523 3.960 -0.099 0.000 0.225 30 G C -1.157 173.666 174.900 -0.128 0.000 1.191 30 G CA 2.893 47.908 45.100 -0.142 0.000 0.774 30 G HN 0.374 8.445 8.290 -0.365 0.000 0.632 31 P HA -0.028 4.341 4.420 -0.085 0.000 0.219 31 P C 1.115 178.290 177.300 -0.209 0.000 1.150 31 P CA 1.418 64.450 63.100 -0.113 0.000 0.814 31 P CB -0.393 31.292 31.700 -0.025 0.000 0.787 32 C N -2.626 116.573 119.300 -0.169 0.000 2.435 32 C HA -0.236 4.146 4.460 -0.131 0.000 0.279 32 C C 2.002 176.930 174.990 -0.103 0.000 1.321 32 C CA 1.986 60.941 59.018 -0.106 0.000 1.752 32 C CB -1.691 26.047 27.740 -0.003 0.000 1.959 32 C HN -0.115 7.876 8.230 -0.194 0.123 0.500 33 R N 0.400 120.839 120.500 -0.102 0.000 2.193 33 R HA -0.203 4.084 4.340 -0.088 0.000 0.229 33 R C 1.038 177.236 176.300 -0.170 0.000 1.110 33 R CA 2.288 58.328 56.100 -0.101 0.000 0.988 33 R CB -0.413 29.853 30.300 -0.056 0.000 0.871 33 R HN 0.307 8.507 8.270 -0.117 0.000 0.458 34 M N -3.369 116.076 119.600 -0.258 0.000 2.534 34 M HA -0.034 4.315 4.480 -0.218 0.000 0.263 34 M C 1.505 177.432 176.300 -0.622 0.000 1.152 34 M CA 1.979 57.065 55.300 -0.357 0.000 1.145 34 M CB 1.032 33.439 32.600 -0.321 0.000 1.333 34 M HN -0.604 7.358 8.290 -0.270 0.166 0.477 35 M N 1.380 120.567 119.600 -0.688 0.000 2.287 35 M HA -0.282 3.764 4.480 -0.723 0.000 0.266 35 M C 1.067 177.214 176.300 -0.254 0.000 1.079 35 M CA 3.377 58.337 55.300 -0.567 0.000 1.146 35 M CB 0.543 32.901 32.600 -0.404 0.000 1.374 35 M HN 0.130 8.001 8.290 -0.541 0.095 0.435 36 A N -0.397 122.292 122.820 -0.219 0.000 1.884 36 A HA -0.275 3.938 4.320 -0.178 0.000 0.219 36 A C -0.964 176.513 177.584 -0.179 0.000 1.197 36 A CA 5.095 57.000 52.037 -0.221 0.000 0.637 36 A CB -3.026 15.755 19.000 -0.364 0.000 0.827 36 A HN 0.620 8.520 8.150 -0.224 0.115 0.450 37 P HA -0.135 4.223 4.420 -0.102 0.000 0.219 37 P C 1.133 178.404 177.300 -0.048 0.000 1.150 37 P CA 2.189 65.227 63.100 -0.103 0.000 0.814 37 P CB -0.399 31.245 31.700 -0.093 0.000 0.787 38 V N -0.754 119.134 119.914 -0.045 0.000 2.407 38 V HA -0.352 3.808 4.120 0.068 0.000 0.248 38 V C 1.774 177.923 176.094 0.093 0.000 1.055 38 V CA 4.206 66.535 62.300 0.048 0.000 1.049 38 V CB 0.031 31.924 31.823 0.116 0.000 0.662 38 V HN -0.848 7.172 8.190 -0.120 0.098 0.455 39 L N -3.673 117.583 121.223 0.054 0.000 2.552 39 L HA -0.213 4.279 4.340 0.254 0.000 0.227 39 L C 1.664 178.603 176.870 0.114 0.000 1.146 39 L CA 1.732 56.647 54.840 0.124 0.000 0.858 39 L CB -0.966 41.117 42.059 0.041 0.000 0.969 39 L HN 0.686 8.713 8.230 -0.023 0.190 0.451 40 E N 1.339 121.560 120.200 0.035 0.000 2.051 40 E HA -0.364 3.988 4.350 0.004 0.000 0.189 40 E C 1.304 177.910 176.600 0.010 0.000 0.979 40 E CA 3.632 60.035 56.400 0.004 0.000 0.803 40 E CB 0.038 29.713 29.700 -0.040 0.000 0.761 40 E HN -0.422 7.748 8.360 0.009 0.194 0.451 41 E N 0.348 120.558 120.200 0.017 0.000 2.077 41 E HA -0.312 4.011 4.350 -0.046 0.000 0.193 41 E C 1.883 178.460 176.600 -0.039 0.000 0.989 41 E CA 2.895 59.288 56.400 -0.011 0.000 0.800 41 E CB -0.016 29.691 29.700 0.011 0.000 0.746 41 E HN -0.737 7.638 8.360 0.026 0.000 0.452 42 F N -0.833 119.090 119.950 -0.045 0.000 2.333 42 F HA -0.297 4.154 4.527 -0.127 0.000 0.300 42 F C 0.373 176.186 175.800 0.022 0.000 1.083 42 F CA 2.630 60.618 58.000 -0.021 0.000 1.395 42 F CB 0.026 39.075 39.000 0.083 0.000 1.056 42 F HN 0.081 8.517 8.300 0.227 0.000 0.529 43 A N 0.244 123.108 122.820 0.074 0.000 1.840 43 A HA -0.382 4.009 4.320 0.118 0.000 0.214 43 A C 1.676 179.201 177.584 -0.099 0.000 1.198 43 A CA 2.841 54.899 52.037 0.037 0.000 0.608 43 A CB -0.559 18.473 19.000 0.054 0.000 0.839 43 A HN -0.501 7.538 8.150 0.091 0.165 0.443 44 E N -0.474 119.654 120.200 -0.119 0.000 2.070 44 E HA -0.379 3.917 4.350 -0.089 0.000 0.197 44 E C 2.533 178.993 176.600 -0.234 0.000 1.004 44 E CA 2.754 59.074 56.400 -0.134 0.000 0.805 44 E CB -0.040 29.600 29.700 -0.101 0.000 0.744 44 E HN -0.220 8.092 8.360 -0.079 0.000 0.451 45 A N -2.824 119.742 122.820 -0.424 0.000 2.076 45 A HA -0.176 3.947 4.320 -0.328 0.000 0.220 45 A C 0.437 177.675 177.584 -0.576 0.000 1.160 45 A CA 2.202 53.907 52.037 -0.553 0.000 0.653 45 A CB -0.014 18.537 19.000 -0.749 0.000 0.801 45 A HN 0.030 7.940 8.150 -0.400 0.000 0.455 46 H N -8.527 110.410 119.070 -0.222 0.000 3.064 46 H HA 0.231 4.711 4.556 -0.126 0.000 0.232 46 H C -0.327 174.926 175.328 -0.126 0.000 1.308 46 H CA -2.141 53.804 56.048 -0.172 0.000 1.010 46 H CB -0.631 29.003 29.762 -0.212 0.000 2.408 46 H HN -0.726 7.136 8.280 -0.624 0.044 0.599 47 A N 1.462 124.284 122.820 0.005 0.000 2.084 47 A HA -0.327 4.136 4.320 0.039 -0.120 0.221 47 A C -0.583 177.012 177.584 0.020 0.000 1.161 47 A CA 2.816 54.861 52.037 0.014 0.000 0.653 47 A CB 0.018 19.004 19.000 -0.022 0.000 0.802 47 A HN -0.610 7.401 8.150 -0.076 0.093 0.457 48 D N -7.151 113.257 120.400 0.014 0.000 2.500 48 D HA 0.094 4.737 4.640 0.004 0.000 0.217 48 D C 0.332 176.633 176.300 0.002 0.000 1.159 48 D CA -0.258 53.745 54.000 0.004 0.000 0.828 48 D CB 0.675 41.473 40.800 -0.003 0.000 1.039 48 D HN -0.165 8.174 8.370 0.013 0.039 0.512 49 K N -0.340 120.064 120.400 0.007 0.000 2.228 49 K HA -0.060 4.253 4.320 -0.011 0.000 0.202 49 K C -0.339 176.242 176.600 -0.032 0.000 1.051 49 K CA 1.386 57.667 56.287 -0.011 0.000 0.960 49 K CB 1.199 33.695 32.500 -0.006 0.000 0.743 49 K HN -0.126 8.023 8.250 0.028 0.118 0.458 50 V N -6.034 113.860 119.914 -0.033 0.000 2.735 50 V HA 0.391 4.488 4.120 -0.038 0.000 0.310 50 V C -0.676 175.415 176.094 -0.005 0.000 1.061 50 V CA -2.903 59.373 62.300 -0.040 0.000 0.913 50 V CB 2.544 34.304 31.823 -0.104 0.000 1.005 50 V HN -0.757 7.407 8.190 -0.005 0.023 0.428 51 T N 6.123 120.673 114.554 -0.006 0.000 2.916 51 T HA -0.048 4.302 4.350 0.000 0.000 0.303 51 T C -0.707 174.004 174.700 0.020 0.000 1.025 51 T CA 1.663 63.762 62.100 -0.003 0.000 1.142 51 T CB 0.805 69.659 68.868 -0.024 0.000 0.947 51 T HN 0.609 8.841 8.240 -0.012 0.000 0.544 52 V N 6.136 126.070 119.914 0.034 0.000 2.495 52 V HA 0.476 4.806 4.120 0.063 -0.172 0.298 52 V C -1.918 174.190 176.094 0.023 0.000 1.031 52 V CA -1.217 61.117 62.300 0.057 0.000 0.871 52 V CB 3.043 34.930 31.823 0.107 0.000 0.988 52 V HN 0.286 8.490 8.190 0.023 0.000 0.432 53 A N 5.905 128.730 122.820 0.008 0.000 2.768 53 A HA 0.602 5.014 4.320 0.000 -0.092 0.299 53 A C -1.796 175.790 177.584 0.004 0.000 1.171 53 A CA -1.030 50.995 52.037 -0.019 0.000 0.759 53 A CB 1.167 20.111 19.000 -0.093 0.000 1.267 53 A HN 0.671 8.829 8.150 0.014 0.000 0.421 54 K N 4.902 125.347 120.400 0.074 0.000 2.174 54 K HA 0.548 5.133 4.320 0.170 -0.163 0.275 54 K C -1.001 175.747 176.600 0.247 0.000 1.015 54 K CA -0.295 56.098 56.287 0.177 0.000 0.933 54 K CB 1.347 33.947 32.500 0.166 0.000 1.025 54 K HN 0.310 8.600 8.250 0.066 0.000 0.463 55 L N -1.797 119.615 121.223 0.315 0.000 2.582 55 L HA 0.442 4.966 4.340 0.306 0.000 0.257 55 L C -2.314 174.472 176.870 -0.141 0.000 0.974 55 L CA -1.878 53.080 54.840 0.196 0.000 0.851 55 L CB 2.745 44.865 42.059 0.101 0.000 1.424 55 L HN 0.770 9.212 8.230 0.355 0.000 0.412 56 N N 0.513 118.976 118.700 -0.395 0.000 2.399 56 N HA -0.089 4.005 4.740 -1.380 -0.182 0.259 56 N C 1.389 176.756 175.510 -0.238 0.000 1.160 56 N CA 0.215 52.818 53.050 -0.744 0.000 0.946 56 N CB 0.052 38.152 38.487 -0.646 0.000 1.156 56 N HN 0.404 8.711 8.380 -0.121 0.000 0.489 57 V N 7.782 127.636 119.914 -0.099 0.000 2.317 57 V HA -0.466 3.886 4.120 0.388 0.000 0.251 57 V C 0.844 176.953 176.094 0.027 0.000 1.065 57 V CA 3.647 66.023 62.300 0.127 0.000 1.049 57 V CB 0.382 32.246 31.823 0.069 0.000 0.651 57 V HN 0.815 8.770 8.190 -0.212 0.108 0.450 58 D N -1.278 119.107 120.400 -0.024 0.000 2.218 58 D HA -0.300 4.318 4.640 -0.037 0.000 0.204 58 D C 0.961 177.235 176.300 -0.043 0.000 0.976 58 D CA 3.174 57.153 54.000 -0.036 0.000 0.853 58 D CB -0.358 40.418 40.800 -0.040 0.000 0.939 58 D HN 0.137 8.486 8.370 -0.034 0.000 0.481 59 E N -1.719 118.455 120.200 -0.043 0.000 2.208 59 E HA -0.206 4.125 4.350 -0.033 0.000 0.193 59 E C -0.104 176.477 176.600 -0.032 0.000 0.988 59 E CA 1.300 57.680 56.400 -0.033 0.000 0.828 59 E CB 0.639 30.322 29.700 -0.027 0.000 0.763 59 E HN -0.363 7.805 8.360 -0.054 0.160 0.478 60 N N -1.273 117.408 118.700 -0.033 0.000 2.898 60 N HA 0.521 5.410 4.740 -0.091 -0.204 0.245 60 N C -1.549 173.897 175.510 -0.106 0.000 1.185 60 N CA -3.504 49.492 53.050 -0.090 0.000 0.879 60 N CB 0.566 38.957 38.487 -0.159 0.000 1.157 60 N HN -0.455 7.755 8.380 -0.008 0.164 0.503 61 P HA -0.136 4.231 4.420 -0.087 0.000 0.221 61 P C -0.303 176.929 177.300 -0.112 0.000 1.150 61 P CA 1.213 64.259 63.100 -0.091 0.000 0.800 61 P CB 0.317 31.975 31.700 -0.069 0.000 0.787 62 E N -0.041 120.078 120.200 -0.135 0.000 2.406 62 E HA -0.191 4.112 4.350 -0.078 0.000 0.258 62 E C 0.417 176.922 176.600 -0.159 0.000 1.043 62 E CA 1.683 58.011 56.400 -0.121 0.000 0.929 62 E CB -0.475 29.170 29.700 -0.093 0.000 0.969 62 E HN -0.804 7.645 8.360 -0.133 -0.170 0.462 63 T N 5.849 120.372 114.554 -0.052 0.000 10.012 63 T HA -0.423 3.913 4.350 -0.023 0.000 0.364 63 T C 1.028 175.824 174.700 0.160 0.000 1.801 63 T CA 3.261 65.402 62.100 0.068 0.000 2.812 63 T CB -0.951 68.077 68.868 0.266 0.000 2.543 63 T HN 0.471 8.679 8.240 -0.054 0.000 1.030 64 T N 3.678 118.248 114.554 0.028 0.000 2.607 64 T HA -0.492 3.877 4.350 0.033 0.000 0.267 64 T C 1.106 175.772 174.700 -0.056 0.000 1.049 64 T CA 5.210 67.295 62.100 -0.025 0.000 1.162 64 T CB -0.249 68.543 68.868 -0.127 0.000 0.863 64 T HN -0.200 7.809 8.240 -0.122 0.157 0.424 65 S N 0.431 116.085 115.700 -0.077 0.000 2.370 65 S HA -0.353 4.070 4.470 -0.078 0.000 0.226 65 S C 2.432 176.973 174.600 -0.098 0.000 1.033 65 S CA 3.517 61.669 58.200 -0.081 0.000 1.011 65 S CB -0.200 62.953 63.200 -0.079 0.000 0.852 65 S HN -0.246 8.014 8.310 -0.083 0.000 0.457 66 Q N 1.693 121.400 119.800 -0.154 0.000 2.084 66 Q HA -0.213 3.982 4.340 -0.240 0.000 0.202 66 Q C 1.664 177.440 176.000 -0.375 0.000 0.978 66 Q CA 2.448 58.059 55.803 -0.320 0.000 0.844 66 Q CB -0.161 28.276 28.738 -0.501 0.000 0.898 66 Q HN 0.158 8.267 8.270 -0.127 0.084 0.426 67 F N -3.965 116.010 119.950 0.041 0.000 2.645 67 F HA 0.150 4.694 4.527 0.028 0.000 0.300 67 F C -0.222 175.567 175.800 -0.018 0.000 1.115 67 F CA -0.353 57.666 58.000 0.033 0.000 1.355 67 F CB 0.001 39.055 39.000 0.090 0.000 1.026 67 F HN -0.589 7.718 8.300 0.011 0.000 0.536 68 G N -0.343 108.493 108.800 0.060 0.000 2.176 68 G HA2 -0.375 3.576 3.960 -0.014 0.000 0.252 68 G HA3 -0.375 3.602 3.960 0.029 0.000 0.252 68 G C 0.502 175.384 174.900 -0.030 0.000 1.024 68 G CA 0.424 45.531 45.100 0.011 0.000 0.755 68 G HN -0.583 7.626 8.290 0.003 0.083 0.507 69 I N 0.905 121.423 120.570 -0.087 0.000 2.270 69 I HA -0.114 3.939 4.170 -0.194 0.000 0.294 69 I C -1.408 174.578 176.117 -0.218 0.000 1.164 69 I CA -1.182 59.973 61.300 -0.242 0.000 1.680 69 I CB -2.920 34.762 38.000 -0.530 0.000 1.494 69 I HN 0.170 8.325 8.210 -0.059 0.020 0.767 70 M N 2.737 122.275 119.600 -0.103 0.000 2.300 70 M HA 0.193 4.655 4.480 -0.030 0.000 0.313 70 M C 0.578 176.879 176.300 0.002 0.000 0.988 70 M CA 0.309 55.589 55.300 -0.033 0.000 1.012 70 M CB 1.916 34.512 32.600 -0.007 0.000 1.586 70 M HN 0.021 8.184 8.290 -0.074 0.082 0.562 71 S N 1.705 117.388 115.700 -0.029 0.000 2.743 71 S HA 0.069 4.546 4.470 0.012 0.000 0.230 71 S C -0.154 174.437 174.600 -0.015 0.000 0.950 71 S CA -0.855 57.340 58.200 -0.008 0.000 0.976 71 S CB -0.102 63.093 63.200 -0.008 0.000 0.779 71 S HN 0.147 8.361 8.310 -0.064 0.058 0.487 72 I N -1.993 118.560 120.570 -0.029 0.000 2.815 72 I HA 0.095 4.366 4.170 0.006 -0.097 0.291 72 I C -1.254 174.832 176.117 -0.052 0.000 1.209 72 I CA -2.777 58.508 61.300 -0.026 0.000 1.431 72 I CB -1.237 36.750 38.000 -0.021 0.000 1.351 72 I HN -0.591 7.499 8.210 -0.024 0.105 0.585 73 P HA 0.284 4.943 4.420 0.097 -0.181 0.271 73 P C -1.117 176.225 177.300 0.071 0.000 1.220 73 P CA -0.428 62.702 63.100 0.050 0.000 0.768 73 P CB 1.105 32.821 31.700 0.026 0.000 0.848 74 T N 4.556 119.194 114.554 0.141 0.000 2.907 74 T HA 0.678 5.226 4.350 0.090 -0.144 0.292 74 T C -1.945 172.917 174.700 0.271 0.000 1.043 74 T CA -0.655 61.538 62.100 0.156 0.000 1.003 74 T CB 3.838 72.750 68.868 0.073 0.000 1.084 74 T HN 0.569 8.940 8.240 0.218 0.000 0.483 75 L N 5.565 126.905 121.223 0.195 0.000 2.504 75 L HA 0.745 5.404 4.340 0.197 -0.201 0.265 75 L C -2.685 174.250 176.870 0.109 0.000 0.975 75 L CA -0.672 54.255 54.840 0.146 0.000 0.864 75 L CB 3.087 45.154 42.059 0.014 0.000 1.212 75 L HN 0.949 9.251 8.230 0.120 0.000 0.416 76 I N 5.302 125.975 120.570 0.171 0.000 2.437 76 I HA 0.504 4.739 4.170 -0.114 -0.133 0.298 76 I C -2.256 173.847 176.117 -0.023 0.000 0.984 76 I CA -1.210 60.082 61.300 -0.013 0.000 1.214 76 I CB 2.713 40.678 38.000 -0.058 0.000 1.365 76 I HN 0.441 8.806 8.210 0.257 0.000 0.469 77 L N 5.428 126.560 121.223 -0.151 0.000 2.298 77 L HA 0.687 5.244 4.340 0.038 -0.195 0.284 77 L C -2.134 174.654 176.870 -0.137 0.000 1.013 77 L CA -2.022 52.778 54.840 -0.065 0.000 0.824 77 L CB 1.341 43.366 42.059 -0.056 0.000 1.221 77 L HN 0.643 8.716 8.230 -0.262 0.000 0.418 78 F N 6.427 126.317 119.950 -0.099 0.000 2.541 78 F HA 0.792 5.460 4.527 -0.095 -0.197 0.331 78 F C -1.154 174.600 175.800 -0.077 0.000 1.057 78 F CA -1.620 56.321 58.000 -0.099 0.000 0.975 78 F CB 4.334 43.256 39.000 -0.129 0.000 1.246 78 F HN 1.139 9.470 8.300 0.246 0.117 0.484 79 K N -2.509 117.997 120.400 0.176 0.000 2.578 79 K HA 0.539 5.028 4.320 0.059 -0.133 0.269 79 K C 0.162 176.812 176.600 0.083 0.000 0.941 79 K CA -1.011 55.326 56.287 0.084 0.000 0.847 79 K CB 2.746 35.270 32.500 0.040 0.000 1.397 79 K HN 0.598 8.980 8.250 0.221 0.000 0.422 80 G N 2.238 111.066 108.800 0.046 0.000 2.180 80 G HA2 -0.426 3.669 3.960 0.027 0.000 0.263 80 G HA3 -0.426 3.562 3.960 0.047 0.000 0.263 80 G C 0.355 175.295 174.900 0.067 0.000 0.989 80 G CA 1.081 46.208 45.100 0.045 0.000 0.692 80 G HN 0.765 8.930 8.290 0.023 0.139 0.526 81 G N -2.217 106.632 108.800 0.081 0.000 2.199 81 G HA2 -0.433 3.603 3.960 0.030 0.000 0.254 81 G HA3 -0.433 3.591 3.960 0.108 0.000 0.254 81 G C -0.688 174.401 174.900 0.315 0.000 0.982 81 G CA -0.177 44.999 45.100 0.127 0.000 0.632 81 G HN 0.047 8.259 8.290 0.056 0.112 0.529 82 E N 2.145 122.506 120.200 0.269 0.000 2.146 82 E HA 0.375 4.852 4.350 0.212 0.000 0.282 82 E C -2.116 174.538 176.600 0.091 0.000 0.989 82 E CA -3.755 52.760 56.400 0.191 0.000 0.799 82 E CB 1.011 30.765 29.700 0.091 0.000 1.088 82 E HN 0.036 8.327 8.360 0.189 0.182 0.397 83 P HA 0.100 4.087 4.420 -0.977 -0.153 0.277 83 P C -0.297 176.760 177.300 -0.404 0.000 1.354 83 P CA -0.281 62.339 63.100 -0.800 0.000 0.891 83 P CB -0.159 30.685 31.700 -1.428 0.000 1.058 84 V N -0.406 119.354 119.914 -0.257 0.000 2.453 84 V HA -0.107 3.940 4.120 -0.122 0.000 0.247 84 V C 0.191 176.187 176.094 -0.165 0.000 1.048 84 V CA 1.187 63.395 62.300 -0.154 0.000 1.049 84 V CB 0.193 31.963 31.823 -0.088 0.000 0.672 84 V HN 0.362 8.408 8.190 -0.239 0.000 0.457 85 K N -5.160 115.115 120.400 -0.208 0.000 2.556 85 K HA 0.404 4.630 4.320 -0.157 0.000 0.274 85 K C -2.584 173.893 176.600 -0.205 0.000 0.966 85 K CA -1.088 55.098 56.287 -0.168 0.000 0.865 85 K CB 2.374 34.814 32.500 -0.099 0.000 1.444 85 K HN -0.749 7.344 8.250 -0.261 0.000 0.433 86 Q N 2.435 122.145 119.800 -0.150 0.000 2.268 86 Q HA 0.765 5.227 4.340 -0.113 -0.189 0.266 86 Q C -1.962 174.001 176.000 -0.062 0.000 1.006 86 Q CA -0.698 55.033 55.803 -0.120 0.000 0.824 86 Q CB 2.795 31.441 28.738 -0.152 0.000 1.306 86 Q HN 0.204 8.405 8.270 -0.115 0.000 0.424 87 L N 6.453 127.655 121.223 -0.035 0.000 2.341 87 L HA 0.582 4.906 4.340 -0.027 0.000 0.267 87 L C -2.035 174.835 176.870 0.001 0.000 1.009 87 L CA -0.725 54.100 54.840 -0.026 0.000 0.819 87 L CB 4.071 46.102 42.059 -0.048 0.000 1.323 87 L HN 0.848 8.950 8.230 -0.022 0.114 0.425 88 I N -4.028 116.544 120.570 0.004 0.000 2.913 88 I HA 0.830 5.181 4.170 0.028 -0.163 0.302 88 I C -0.250 175.881 176.117 0.024 0.000 1.246 88 I CA -2.198 59.112 61.300 0.017 0.000 1.010 88 I CB 4.428 42.434 38.000 0.010 0.000 1.259 88 I HN 0.064 8.272 8.210 -0.003 0.000 0.434 89 G N 3.279 112.101 108.800 0.037 0.000 2.814 89 G HA2 -0.337 3.658 3.960 0.058 0.000 0.677 89 G HA3 -0.337 3.654 3.960 0.051 0.000 0.677 89 G C -1.350 173.621 174.900 0.119 0.000 1.429 89 G CA -0.169 44.968 45.100 0.061 0.000 0.868 89 G HN 0.431 8.741 8.290 0.033 0.000 0.553 90 Y N 3.333 123.618 120.300 -0.025 0.000 2.603 90 Y HA -0.007 4.526 4.550 -0.029 0.000 0.341 90 Y C -0.615 175.268 175.900 -0.027 0.000 1.272 90 Y CA -2.761 55.324 58.100 -0.026 0.000 1.891 90 Y CB -1.940 36.506 38.460 -0.023 0.000 1.910 90 Y HN 0.121 8.529 8.280 0.213 0.000 0.432 91 Q N 6.053 125.934 119.800 0.135 0.000 2.332 91 Q HA 0.148 4.463 4.340 -0.041 0.000 0.263 91 Q C -1.835 174.179 176.000 0.023 0.000 0.979 91 Q CA -2.164 53.649 55.803 0.017 0.000 0.885 91 Q CB -0.752 27.984 28.738 -0.003 0.000 1.218 91 Q HN -0.389 7.911 8.270 0.140 0.054 0.405 92 P HA 0.086 4.513 4.420 0.013 0.000 0.274 92 P C 0.328 177.657 177.300 0.047 0.000 1.246 92 P CA -0.834 62.252 63.100 -0.024 0.000 0.795 92 P CB 0.973 32.626 31.700 -0.077 0.000 1.006 93 K N 1.447 121.907 120.400 0.101 0.000 2.074 93 K HA -0.389 4.077 4.320 0.244 0.000 0.209 93 K C 2.287 178.973 176.600 0.143 0.000 1.048 93 K CA 4.041 60.433 56.287 0.175 0.000 0.926 93 K CB -0.567 32.039 32.500 0.177 0.000 0.713 93 K HN 0.539 8.849 8.250 0.099 0.000 0.444 94 E N -2.718 117.530 120.200 0.080 0.000 2.338 94 E HA -0.207 4.187 4.350 0.075 0.000 0.197 94 E C 1.608 178.237 176.600 0.049 0.000 1.007 94 E CA 2.236 58.672 56.400 0.060 0.000 0.849 94 E CB -0.522 29.196 29.700 0.030 0.000 0.774 94 E HN 0.244 8.640 8.360 0.060 0.000 0.506 95 Q N -0.953 118.870 119.800 0.037 0.000 2.387 95 Q HA -0.000 4.350 4.340 0.018 0.000 0.212 95 Q C 1.406 177.420 176.000 0.023 0.000 0.925 95 Q CA 1.607 57.421 55.803 0.019 0.000 0.901 95 Q CB 0.679 29.413 28.738 -0.006 0.000 1.020 95 Q HN -0.244 7.869 8.270 0.038 0.180 0.545 96 L N 1.599 122.832 121.223 0.017 0.000 1.970 96 L HA -0.457 3.843 4.340 -0.068 0.000 0.212 96 L C 1.617 178.538 176.870 0.085 0.000 1.071 96 L CA 4.105 58.923 54.840 -0.036 0.000 0.751 96 L CB 0.031 41.979 42.059 -0.185 0.000 0.889 96 L HN 0.474 8.717 8.230 0.022 0.000 0.432 97 E N -1.189 119.174 120.200 0.271 0.000 2.265 97 E HA -0.357 4.292 4.350 0.498 0.000 0.196 97 E C 1.525 178.229 176.600 0.173 0.000 0.996 97 E CA 2.664 59.281 56.400 0.362 0.000 0.832 97 E CB -0.460 29.465 29.700 0.374 0.000 0.756 97 E HN 0.285 8.691 8.360 0.266 0.113 0.491 98 A N -1.779 121.106 122.820 0.108 0.000 1.854 98 A HA -0.151 4.206 4.320 0.062 0.000 0.214 98 A C 2.575 180.186 177.584 0.044 0.000 1.192 98 A CA 2.467 54.542 52.037 0.063 0.000 0.611 98 A CB -0.554 18.471 19.000 0.042 0.000 0.832 98 A HN -0.178 7.892 8.150 0.104 0.143 0.442 99 Q N 0.760 120.579 119.800 0.032 0.000 2.084 99 Q HA -0.220 4.124 4.340 0.006 0.000 0.202 99 Q C 2.477 178.486 176.000 0.014 0.000 0.978 99 Q CA 2.277 58.087 55.803 0.011 0.000 0.844 99 Q CB 0.012 28.746 28.738 -0.006 0.000 0.898 99 Q HN 0.086 8.264 8.270 0.034 0.112 0.426 100 L N -2.671 118.574 121.223 0.037 0.000 2.552 100 L HA -0.060 4.288 4.340 0.014 0.000 0.227 100 L C 0.457 177.358 176.870 0.051 0.000 1.146 100 L CA 0.121 54.990 54.840 0.048 0.000 0.858 100 L CB -0.306 41.814 42.059 0.102 0.000 0.969 100 L HN 0.519 8.670 8.230 0.052 0.109 0.451 101 A N 0.173 123.025 122.820 0.054 0.000 1.986 101 A HA -0.419 3.930 4.320 0.048 0.000 0.220 101 A C 1.022 178.615 177.584 0.016 0.000 1.171 101 A CA 3.109 55.171 52.037 0.040 0.000 0.640 101 A CB -0.681 18.343 19.000 0.039 0.000 0.811 101 A HN -0.554 7.446 8.150 0.061 0.187 0.451 102 D N -4.156 116.248 120.400 0.008 0.000 2.379 102 D HA -0.142 4.497 4.640 -0.002 0.000 0.243 102 D C 1.059 177.353 176.300 -0.010 0.000 1.088 102 D CA 1.850 55.849 54.000 -0.003 0.000 0.925 102 D CB -0.046 40.750 40.800 -0.007 0.000 0.888 102 D HN -0.281 8.065 8.370 0.011 0.031 0.529 103 V N -2.187 117.720 119.914 -0.012 0.000 3.380 103 V HA 0.117 4.225 4.120 -0.019 0.000 0.277 103 V C -0.796 175.276 176.094 -0.036 0.000 1.590 103 V CA -0.144 62.143 62.300 -0.023 0.000 1.019 103 V CB 1.540 33.348 31.823 -0.026 0.000 0.828 103 V HN -0.042 7.938 8.190 -0.004 0.207 0.427 104 L N -0.615 120.588 121.223 -0.034 0.000 2.416 104 L HA 0.058 4.353 4.340 -0.075 0.000 0.216 104 L C 0.764 177.626 176.870 -0.013 0.000 1.098 104 L CA 0.619 55.432 54.840 -0.045 0.000 0.840 104 L CB 0.033 42.069 42.059 -0.038 0.000 0.981 104 L HN -0.450 7.638 8.230 -0.014 0.134 0.462 105 Q N 0.000 119.798 119.800 -0.004 0.000 2.315 105 Q HA 0.000 4.343 4.340 0.005 0.000 0.214 105 Q CA 0.000 55.803 55.803 0.001 0.000 1.022 105 Q CB 0.000 28.739 28.738 0.002 0.000 1.108 105 Q HN 0.000 8.174 8.270 -0.003 0.094 0.481