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 2a1e_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIKIGGQLK EALLDTGADD TVIEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIIIEIAGHK AIGTVLVGPT PVNIIGRNLL TQIGATLNF 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 P HA 0.000 4.443 4.420 0.039 0.000 0.216 1 P C 0.000 177.311 177.300 0.018 0.000 1.155 1 P CA 0.000 63.119 63.100 0.032 0.000 0.800 1 P CB 0.000 31.719 31.700 0.032 0.000 0.726 2 Q N 0.885 120.700 119.800 0.026 0.000 2.348 2 Q HA 0.267 4.617 4.340 0.017 0.000 0.265 2 Q C -0.993 175.028 176.000 0.034 0.000 0.998 2 Q CA -0.236 55.583 55.803 0.026 0.000 0.831 2 Q CB 0.824 29.582 28.738 0.033 0.000 1.251 2 Q HN 0.059 8.348 8.270 0.031 0.000 0.456 3 I N 7.317 127.902 120.570 0.024 0.000 2.339 3 I HA 0.165 4.360 4.170 0.042 0.000 0.290 3 I C -0.041 176.091 176.117 0.025 0.000 0.994 3 I CA -0.482 60.835 61.300 0.028 0.000 1.191 3 I CB 0.395 38.402 38.000 0.012 0.000 1.343 3 I HN 0.226 8.445 8.210 0.015 0.000 0.458 4 T N 5.247 119.836 114.554 0.058 0.000 2.824 4 T HA 0.116 4.459 4.350 -0.011 0.000 0.277 4 T C -0.881 173.796 174.700 -0.040 0.000 0.975 4 T CA -1.348 60.774 62.100 0.037 0.000 0.966 4 T CB 1.405 70.408 68.868 0.224 0.000 1.054 4 T HN 0.148 8.439 8.240 0.084 0.000 0.533 5 L N -1.931 119.142 121.223 -0.249 0.000 3.122 5 L HA 0.363 4.633 4.340 -0.117 0.000 0.274 5 L C 0.557 177.267 176.870 -0.267 0.000 1.222 5 L CA -0.732 53.962 54.840 -0.242 0.000 1.028 5 L CB 0.276 42.172 42.059 -0.272 0.000 1.386 5 L HN 0.037 7.998 8.230 -0.448 0.000 0.578 6 W N -0.711 120.586 121.300 -0.006 0.000 2.374 6 W HA -0.229 4.426 4.660 -0.010 0.000 0.288 6 W C 0.474 176.989 176.519 -0.007 0.000 1.218 6 W CA 1.060 58.401 57.345 -0.007 0.000 1.245 6 W CB -0.075 29.382 29.460 -0.005 0.000 1.126 6 W HN -0.296 7.805 8.180 -0.130 0.000 0.545 7 K N -1.921 118.586 120.400 0.179 0.000 2.295 7 K HA 0.356 4.732 4.320 0.093 0.000 0.239 7 K C -1.120 175.504 176.600 0.042 0.000 0.991 7 K CA -1.659 54.687 56.287 0.099 0.000 0.845 7 K CB 2.125 34.682 32.500 0.094 0.000 1.197 7 K HN -0.705 7.634 8.250 0.185 0.021 0.441 8 R N 0.599 121.114 120.500 0.026 0.000 2.585 8 R HA -0.091 4.245 4.340 -0.006 0.000 0.275 8 R C -1.056 175.249 176.300 0.008 0.000 1.018 8 R CA -0.637 55.467 56.100 0.006 0.000 1.072 8 R CB -0.627 29.675 30.300 0.004 0.000 0.953 8 R HN 0.322 8.610 8.270 0.030 0.000 0.419 9 P HA 0.134 4.558 4.420 0.007 0.000 0.231 9 P C -2.278 175.022 177.300 -0.000 0.000 1.811 9 P CA -0.511 62.588 63.100 -0.001 0.000 1.051 9 P CB -0.908 30.784 31.700 -0.013 0.000 1.951 10 L N 3.058 124.284 121.223 0.006 0.000 2.276 10 L HA 0.611 5.154 4.340 0.002 -0.202 0.286 10 L C 0.032 176.908 176.870 0.009 0.000 1.061 10 L CA -0.401 54.443 54.840 0.006 0.000 0.807 10 L CB 1.262 43.325 42.059 0.007 0.000 1.177 10 L HN -0.263 7.914 8.230 0.011 0.059 0.429 11 V N -1.177 118.741 119.914 0.008 0.000 3.126 11 V HA 0.511 4.640 4.120 0.015 0.000 0.314 11 V C -1.543 174.558 176.094 0.012 0.000 1.138 11 V CA -3.350 58.958 62.300 0.013 0.000 1.034 11 V CB 2.903 34.734 31.823 0.014 0.000 1.075 11 V HN 0.702 8.895 8.190 0.005 0.000 0.442 12 T N 3.708 118.272 114.554 0.016 0.000 2.869 12 T HA 0.607 5.144 4.350 0.009 -0.181 0.295 12 T C 0.105 174.815 174.700 0.017 0.000 0.987 12 T CA 0.977 63.085 62.100 0.014 0.000 1.109 12 T CB 0.125 69.002 68.868 0.014 0.000 0.932 12 T HN 0.013 8.265 8.240 0.020 0.000 0.518 13 I N -0.360 120.216 120.570 0.011 0.000 2.910 13 I HA 0.982 5.307 4.170 0.019 -0.143 0.310 13 I C -2.262 173.858 176.117 0.005 0.000 1.043 13 I CA -2.819 58.488 61.300 0.011 0.000 1.053 13 I CB 3.976 41.980 38.000 0.007 0.000 1.242 13 I HN 1.002 9.215 8.210 0.006 0.000 0.452 14 K N 2.175 122.579 120.400 0.005 0.000 2.507 14 K HA 0.835 5.390 4.320 -0.005 -0.238 0.252 14 K C -2.026 174.570 176.600 -0.006 0.000 0.943 14 K CA -1.278 55.008 56.287 -0.001 0.000 0.808 14 K CB 3.698 36.199 32.500 0.001 0.000 1.142 14 K HN 0.357 8.613 8.250 0.010 0.000 0.426 15 I N 5.865 126.425 120.570 -0.016 0.000 2.692 15 I HA 0.441 4.598 4.170 -0.021 0.000 0.293 15 I C -0.868 175.229 176.117 -0.035 0.000 1.200 15 I CA -1.249 60.035 61.300 -0.026 0.000 1.036 15 I CB 3.639 41.619 38.000 -0.032 0.000 1.258 15 I HN 0.451 8.651 8.210 -0.017 0.000 0.421 16 G N 8.371 117.148 108.800 -0.038 0.000 2.225 16 G HA2 -0.437 3.499 3.960 -0.040 0.000 0.267 16 G HA3 -0.437 3.491 3.960 -0.053 0.000 0.267 16 G C 0.108 174.991 174.900 -0.028 0.000 1.024 16 G CA 0.996 46.072 45.100 -0.041 0.000 0.784 16 G HN 1.059 9.328 8.290 -0.035 0.000 0.507 17 G N -3.302 105.486 108.800 -0.020 0.000 2.179 17 G HA2 -0.500 3.453 3.960 -0.012 0.000 0.260 17 G HA3 -0.500 3.451 3.960 -0.015 0.000 0.260 17 G C -0.478 174.414 174.900 -0.014 0.000 0.977 17 G CA -0.053 45.038 45.100 -0.015 0.000 0.641 17 G HN 0.306 8.550 8.290 -0.019 0.035 0.533 18 Q N -0.337 119.453 119.800 -0.018 0.000 2.312 18 Q HA 0.252 4.584 4.340 -0.014 0.000 0.263 18 Q C -0.948 175.045 176.000 -0.013 0.000 0.995 18 Q CA -1.724 54.069 55.803 -0.016 0.000 0.853 18 Q CB 2.515 31.240 28.738 -0.022 0.000 1.300 18 Q HN -0.386 7.690 8.270 -0.021 0.182 0.448 19 L N 3.010 124.228 121.223 -0.009 0.000 2.326 19 L HA 0.642 5.199 4.340 -0.005 -0.220 0.278 19 L C 0.456 177.321 176.870 -0.008 0.000 1.092 19 L CA -0.326 54.510 54.840 -0.006 0.000 0.810 19 L CB 0.597 42.655 42.059 -0.003 0.000 1.153 19 L HN 0.408 8.633 8.230 -0.009 0.000 0.439 20 K N 2.218 122.614 120.400 -0.006 0.000 2.480 20 K HA 0.343 4.658 4.320 -0.008 0.000 0.258 20 K C -2.201 174.398 176.600 -0.003 0.000 0.990 20 K CA -1.889 54.393 56.287 -0.007 0.000 0.857 20 K CB 4.250 36.742 32.500 -0.012 0.000 1.384 20 K HN 0.460 8.707 8.250 -0.004 0.000 0.446 21 E N 0.918 121.116 120.200 -0.003 0.000 2.231 21 E HA 0.624 5.161 4.350 0.002 -0.186 0.277 21 E C -1.486 175.113 176.600 -0.003 0.000 0.999 21 E CA -1.316 55.083 56.400 -0.001 0.000 0.827 21 E CB 2.075 31.775 29.700 -0.000 0.000 1.101 21 E HN 0.245 8.602 8.360 -0.005 0.000 0.393 22 A N 4.260 127.079 122.820 -0.001 0.000 2.587 22 A HA 0.389 4.821 4.320 -0.005 -0.115 0.293 22 A C -3.000 174.582 177.584 -0.003 0.000 1.087 22 A CA -1.233 50.802 52.037 -0.003 0.000 0.692 22 A CB 3.960 22.959 19.000 -0.003 0.000 1.291 22 A HN 0.703 8.854 8.150 0.001 0.000 0.407 23 L N 1.101 122.321 121.223 -0.005 0.000 2.276 23 L HA 0.415 4.900 4.340 -0.006 -0.148 0.286 23 L C -1.308 175.556 176.870 -0.009 0.000 1.061 23 L CA -1.583 53.253 54.840 -0.007 0.000 0.807 23 L CB 2.606 44.659 42.059 -0.010 0.000 1.177 23 L HN 0.391 8.511 8.230 -0.006 0.107 0.429 24 L N 7.023 128.239 121.223 -0.011 0.000 2.385 24 L HA 0.069 4.400 4.340 -0.014 0.000 0.281 24 L C -0.776 176.083 176.870 -0.017 0.000 1.106 24 L CA 0.376 55.207 54.840 -0.015 0.000 0.856 24 L CB -0.482 41.565 42.059 -0.019 0.000 1.186 24 L HN 0.479 8.703 8.230 -0.010 0.000 0.453 25 D N 5.534 125.925 120.400 -0.015 0.000 2.440 25 D HA 0.287 4.916 4.640 -0.020 0.000 0.252 25 D C 0.608 176.901 176.300 -0.013 0.000 1.180 25 D CA -1.266 52.725 54.000 -0.016 0.000 0.894 25 D CB 1.564 42.355 40.800 -0.014 0.000 1.111 25 D HN 0.164 8.526 8.370 -0.013 0.000 0.544 26 T N 3.284 117.830 114.554 -0.015 0.000 3.072 26 T HA -0.153 4.193 4.350 -0.006 0.000 0.266 26 T C 0.870 175.565 174.700 -0.008 0.000 1.127 26 T CA 1.711 63.805 62.100 -0.009 0.000 1.107 26 T CB -0.171 68.694 68.868 -0.005 0.000 0.910 26 T HN 0.504 8.733 8.240 -0.018 0.000 0.513 27 G N 0.386 109.178 108.800 -0.013 0.000 2.985 27 G HA2 0.029 3.982 3.960 -0.011 0.000 0.209 27 G HA3 0.029 3.977 3.960 -0.019 0.000 0.209 27 G C -1.430 173.464 174.900 -0.010 0.000 1.165 27 G CA -0.352 44.740 45.100 -0.014 0.000 0.776 27 G HN -0.532 7.907 8.290 -0.017 -0.160 0.541 28 A N 0.913 123.729 122.820 -0.007 0.000 2.288 28 A HA 0.224 4.542 4.320 -0.002 0.000 0.320 28 A C -1.340 176.247 177.584 0.005 0.000 1.217 28 A CA -1.531 50.505 52.037 -0.002 0.000 0.840 28 A CB 1.609 20.608 19.000 -0.002 0.000 1.179 28 A HN -0.687 7.380 8.150 -0.007 0.079 0.504 29 D N 3.218 123.625 120.400 0.011 0.000 2.144 29 D HA -0.214 4.434 4.640 0.014 0.000 0.200 29 D C -0.468 175.843 176.300 0.019 0.000 0.978 29 D CA 2.596 56.606 54.000 0.016 0.000 0.833 29 D CB 0.233 41.047 40.800 0.023 0.000 0.961 29 D HN 0.511 8.888 8.370 0.012 0.000 0.470 30 D N -4.572 115.840 120.400 0.021 0.000 2.493 30 D HA 0.192 4.978 4.640 0.027 -0.130 0.239 30 D C -0.115 176.198 176.300 0.021 0.000 1.049 30 D CA -0.907 53.108 54.000 0.026 0.000 1.008 30 D CB 3.144 43.964 40.800 0.034 0.000 1.398 30 D HN -0.569 7.776 8.370 0.019 0.037 0.513 31 T N 3.289 117.859 114.554 0.025 0.000 2.767 31 T HA 0.322 4.840 4.350 0.014 -0.159 0.284 31 T C -1.325 173.390 174.700 0.025 0.000 0.973 31 T CA 0.495 62.607 62.100 0.021 0.000 0.996 31 T CB 0.802 69.683 68.868 0.023 0.000 0.927 31 T HN 0.435 8.734 8.240 0.031 -0.040 0.456 32 V N 7.604 127.527 119.914 0.016 0.000 2.483 32 V HA 0.663 5.003 4.120 0.022 -0.206 0.297 32 V C -1.493 174.602 176.094 0.003 0.000 1.027 32 V CA -1.591 60.717 62.300 0.014 0.000 0.855 32 V CB 1.553 33.382 31.823 0.010 0.000 0.995 32 V HN 0.356 8.552 8.190 0.010 0.000 0.424 33 I N 1.568 122.138 120.570 -0.001 0.000 2.693 33 I HA 0.775 5.070 4.170 -0.013 -0.133 0.303 33 I C -0.944 175.160 176.117 -0.022 0.000 1.025 33 I CA -3.188 58.103 61.300 -0.014 0.000 1.086 33 I CB 3.594 41.581 38.000 -0.022 0.000 1.268 33 I HN 0.916 9.130 8.210 0.005 0.000 0.440 34 E N 2.417 122.602 120.200 -0.025 0.000 2.422 34 E HA -0.173 4.320 4.350 -0.027 -0.159 0.260 34 E C -0.061 176.515 176.600 -0.041 0.000 1.108 34 E CA 0.262 56.645 56.400 -0.029 0.000 0.943 34 E CB 0.660 30.345 29.700 -0.025 0.000 0.961 34 E HN -0.035 8.675 8.360 -0.022 -0.363 0.443 35 E N 1.078 121.252 120.200 -0.043 0.000 2.608 35 E HA -0.256 4.055 4.350 -0.066 0.000 0.259 35 E C -1.290 175.274 176.600 -0.060 0.000 0.951 35 E CA 1.836 58.203 56.400 -0.056 0.000 0.945 35 E CB -0.019 29.652 29.700 -0.049 0.000 0.916 35 E HN 0.155 8.493 8.360 -0.038 0.000 0.477 36 M N 2.071 121.623 119.600 -0.081 0.000 2.833 36 M HA 0.118 4.557 4.480 -0.068 0.000 0.270 36 M C -2.348 173.879 176.300 -0.122 0.000 1.209 36 M CA -1.198 54.049 55.300 -0.088 0.000 0.826 36 M CB 3.251 35.798 32.600 -0.088 0.000 1.657 36 M HN -0.558 7.677 8.290 -0.093 0.000 0.492 37 S N 1.094 116.728 115.700 -0.110 0.000 2.475 37 S HA 0.279 4.676 4.470 -0.121 0.000 0.281 37 S C -1.056 173.428 174.600 -0.193 0.000 1.198 37 S CA -0.190 57.937 58.200 -0.122 0.000 1.063 37 S CB 0.382 63.544 63.200 -0.064 0.000 0.972 37 S HN -0.004 8.253 8.310 -0.088 0.000 0.486 38 L N 4.785 125.817 121.223 -0.318 0.000 2.354 38 L HA 0.500 4.679 4.340 -0.268 0.000 0.264 38 L C -2.053 174.692 176.870 -0.209 0.000 1.008 38 L CA -3.256 51.337 54.840 -0.411 0.000 0.819 38 L CB 2.040 43.538 42.059 -0.934 0.000 1.339 38 L HN 0.160 8.198 8.230 -0.320 0.000 0.420 39 P HA 0.182 4.640 4.420 0.064 0.000 0.276 39 P C -0.018 177.394 177.300 0.187 0.000 1.244 39 P CA -0.260 62.871 63.100 0.052 0.000 0.801 39 P CB 0.750 32.469 31.700 0.031 0.000 1.006 40 G N -0.212 108.706 108.800 0.196 0.000 2.698 40 G HA2 -0.284 3.761 3.960 0.142 0.000 0.225 40 G HA3 -0.284 3.798 3.960 0.204 0.000 0.225 40 G C -1.397 173.668 174.900 0.275 0.000 1.345 40 G CA -0.635 44.588 45.100 0.206 0.000 0.871 40 G HN -0.182 8.200 8.290 0.155 0.000 0.540 41 R N -0.049 120.549 120.500 0.163 0.000 2.531 41 R HA 0.271 4.665 4.340 0.091 0.000 0.273 41 R C -0.220 176.100 176.300 0.034 0.000 1.070 41 R CA -0.213 55.930 56.100 0.072 0.000 1.112 41 R CB 0.751 31.027 30.300 -0.039 0.000 1.049 41 R HN 0.120 8.464 8.270 0.125 0.000 0.508 42 W N -0.813 120.321 121.300 -0.277 0.000 2.820 42 W HA 0.793 5.274 4.660 -0.528 -0.138 0.350 42 W C -1.564 174.800 176.519 -0.258 0.000 1.116 42 W CA -2.881 54.164 57.345 -0.499 0.000 1.146 42 W CB 2.304 31.189 29.460 -0.959 0.000 1.433 42 W HN -0.082 7.939 8.180 -0.265 0.000 0.561 43 K N -1.617 118.768 120.400 -0.025 0.000 2.328 43 K HA 0.617 4.770 4.320 -0.279 0.000 0.246 43 K C -2.284 174.403 176.600 0.145 0.000 0.955 43 K CA -3.177 53.061 56.287 -0.082 0.000 0.817 43 K CB 0.967 33.429 32.500 -0.062 0.000 1.208 43 K HN 0.233 8.518 8.250 0.059 0.000 0.432 44 P HA 0.310 4.970 4.420 0.401 0.000 0.277 44 P C -0.861 176.511 177.300 0.120 0.000 1.240 44 P CA -0.725 62.495 63.100 0.200 0.000 0.798 44 P CB 0.949 32.708 31.700 0.098 0.000 0.979 45 K N 1.898 122.372 120.400 0.123 0.000 2.523 45 K HA 0.288 4.645 4.320 0.063 0.000 0.257 45 K C -1.911 174.737 176.600 0.080 0.000 0.932 45 K CA -0.392 55.944 56.287 0.081 0.000 0.812 45 K CB 3.592 36.137 32.500 0.075 0.000 1.326 45 K HN -0.036 8.306 8.250 0.153 0.000 0.433 46 M N 5.009 124.650 119.600 0.069 0.000 2.336 46 M HA 0.786 5.511 4.480 0.103 -0.184 0.342 46 M C -0.248 176.133 176.300 0.135 0.000 1.128 46 M CA -0.767 54.590 55.300 0.094 0.000 1.016 46 M CB 1.791 34.421 32.600 0.051 0.000 1.665 46 M HN 0.180 8.503 8.290 0.054 0.000 0.445 47 I N -1.721 118.953 120.570 0.174 0.000 2.740 47 I HA 0.579 4.854 4.170 0.176 0.000 0.303 47 I C -2.381 173.878 176.117 0.236 0.000 1.044 47 I CA -2.363 59.040 61.300 0.172 0.000 1.064 47 I CB 3.333 41.386 38.000 0.088 0.000 1.249 47 I HN 0.378 8.687 8.210 0.165 0.000 0.433 48 G N 0.817 109.703 108.800 0.143 0.000 2.452 48 G HA2 0.719 4.566 3.960 -0.436 0.000 0.324 48 G HA3 0.719 4.513 3.960 -0.276 0.000 0.324 48 G C -1.296 173.477 174.900 -0.211 0.000 1.214 48 G CA -1.030 43.945 45.100 -0.207 0.000 0.947 48 G HN 0.240 8.610 8.290 0.134 0.000 0.478 49 G N 0.545 109.152 108.800 -0.321 0.000 2.947 49 G HA2 0.412 4.282 3.960 -0.150 0.000 0.293 49 G HA3 0.412 4.288 3.960 -0.140 0.000 0.293 49 G C 0.409 175.181 174.900 -0.213 0.000 1.243 49 G CA -0.194 44.791 45.100 -0.192 0.000 0.802 49 G HN 0.112 8.124 8.290 -0.463 0.000 0.560 50 I N -0.820 119.670 120.570 -0.133 0.000 2.335 50 I HA -0.124 3.981 4.170 -0.108 0.000 0.251 50 I C 0.541 176.586 176.117 -0.120 0.000 1.129 50 I CA 1.815 63.050 61.300 -0.110 0.000 1.402 50 I CB 0.137 38.093 38.000 -0.073 0.000 1.069 50 I HN 0.109 8.254 8.210 -0.108 0.000 0.424 51 G N -4.007 104.715 108.800 -0.129 0.000 3.159 51 G HA2 0.166 4.074 3.960 -0.086 0.000 0.232 51 G HA3 0.166 4.079 3.960 -0.078 0.000 0.232 51 G C -1.041 173.781 174.900 -0.130 0.000 1.116 51 G CA -0.951 44.086 45.100 -0.104 0.000 0.767 51 G HN -0.007 8.174 8.290 -0.135 0.029 0.547 52 G N -0.154 108.494 108.800 -0.252 0.000 2.270 52 G HA2 -0.091 3.592 3.960 -0.462 0.000 0.268 52 G HA3 -0.091 3.782 3.960 -0.144 0.000 0.268 52 G C -2.714 171.857 174.900 -0.549 0.000 1.312 52 G CA -0.544 44.347 45.100 -0.348 0.000 1.050 52 G HN -0.658 7.400 8.290 -0.295 0.055 0.474 53 F N 0.206 120.159 119.950 0.004 0.000 2.507 53 F HA 0.937 5.646 4.527 0.005 -0.179 0.327 53 F C 0.557 176.361 175.800 0.006 0.000 1.068 53 F CA -1.275 56.729 58.000 0.006 0.000 0.965 53 F CB 3.154 42.158 39.000 0.008 0.000 1.192 53 F HN -0.038 8.354 8.300 0.153 0.000 0.476 54 I N -4.132 116.557 120.570 0.197 0.000 2.865 54 I HA 0.508 4.745 4.170 0.111 0.000 0.302 54 I C -1.972 174.209 176.117 0.108 0.000 1.140 54 I CA -1.776 59.594 61.300 0.115 0.000 1.021 54 I CB 4.096 42.130 38.000 0.057 0.000 1.233 54 I HN 0.820 9.161 8.210 0.218 0.000 0.427 55 K N 4.182 124.628 120.400 0.077 0.000 2.234 55 K HA 0.501 5.025 4.320 0.081 -0.156 0.282 55 K C -0.113 176.510 176.600 0.038 0.000 1.039 55 K CA -0.081 56.248 56.287 0.069 0.000 0.928 55 K CB 0.748 33.291 32.500 0.072 0.000 1.039 55 K HN 0.230 8.521 8.250 0.068 0.000 0.470 56 V N -2.115 117.824 119.914 0.041 0.000 3.141 56 V HA 0.565 4.725 4.120 -0.048 -0.069 0.312 56 V C -1.811 174.266 176.094 -0.027 0.000 1.157 56 V CA -3.428 58.868 62.300 -0.008 0.000 1.041 56 V CB 3.556 35.388 31.823 0.015 0.000 1.071 56 V HN 0.548 8.779 8.190 0.068 0.000 0.441 57 R N -1.044 119.359 120.500 -0.162 0.000 2.265 57 R HA 0.265 4.563 4.340 -0.071 0.000 0.319 57 R C -1.128 175.147 176.300 -0.042 0.000 1.006 57 R CA -1.098 54.837 56.100 -0.275 0.000 0.880 57 R CB 1.083 30.837 30.300 -0.910 0.000 1.077 57 R HN 0.314 8.488 8.270 -0.159 0.000 0.454 58 Q N 5.440 125.270 119.800 0.050 0.000 2.314 58 Q HA 0.267 4.668 4.340 0.101 0.000 0.259 58 Q C -1.725 174.239 176.000 -0.059 0.000 0.951 58 Q CA -1.019 54.814 55.803 0.050 0.000 0.909 58 Q CB 2.422 31.205 28.738 0.075 0.000 1.236 58 Q HN 0.471 8.857 8.270 0.194 0.000 0.444 59 Y N 7.464 127.833 120.300 0.115 0.000 2.335 59 Y HA 0.338 4.972 4.550 0.141 0.000 0.338 59 Y C -1.027 174.915 175.900 0.071 0.000 0.977 59 Y CA -1.132 57.032 58.100 0.107 0.000 1.114 59 Y CB 2.144 40.650 38.460 0.077 0.000 1.182 59 Y HN 0.389 8.851 8.280 0.304 0.000 0.463 60 D N 1.028 121.542 120.400 0.190 0.000 2.268 60 D HA 0.182 4.890 4.640 0.113 0.000 0.249 60 D C -0.427 175.940 176.300 0.111 0.000 1.008 60 D CA -0.759 53.313 54.000 0.121 0.000 0.939 60 D CB 2.086 42.933 40.800 0.078 0.000 1.170 60 D HN 0.068 8.547 8.370 0.181 0.000 0.468 61 Q N -3.320 116.527 119.800 0.078 0.000 2.451 61 Q HA -0.424 3.946 4.340 0.050 0.000 0.305 61 Q C -0.791 175.245 176.000 0.060 0.000 1.345 61 Q CA 0.786 56.625 55.803 0.060 0.000 0.854 61 Q CB -0.902 27.867 28.738 0.053 0.000 1.162 61 Q HN 0.428 8.741 8.270 0.072 0.000 0.440 62 I N -1.220 119.387 120.570 0.062 0.000 2.395 62 I HA 0.068 4.260 4.170 0.036 0.000 0.289 62 I C -0.153 175.979 176.117 0.026 0.000 1.023 62 I CA -2.302 59.023 61.300 0.041 0.000 1.350 62 I CB 0.285 38.307 38.000 0.037 0.000 1.409 62 I HN -0.249 7.987 8.210 0.070 0.016 0.507 63 I N 7.831 128.411 120.570 0.015 0.000 2.471 63 I HA 0.080 4.419 4.170 0.018 -0.158 0.286 63 I C -0.935 175.186 176.117 0.007 0.000 1.079 63 I CA 0.269 61.577 61.300 0.013 0.000 1.398 63 I CB 0.193 38.198 38.000 0.009 0.000 1.403 63 I HN 0.523 8.740 8.210 0.013 0.000 0.530 64 I N 7.677 128.255 120.570 0.013 0.000 2.644 64 I HA 0.711 5.079 4.170 0.005 -0.194 0.291 64 I C -2.714 173.416 176.117 0.022 0.000 1.180 64 I CA -1.826 59.481 61.300 0.011 0.000 1.040 64 I CB 4.359 42.366 38.000 0.011 0.000 1.255 64 I HN 0.564 8.785 8.210 0.018 0.000 0.422 65 E N 8.168 128.381 120.200 0.021 0.000 2.191 65 E HA 0.632 5.191 4.350 0.046 -0.182 0.278 65 E C -1.136 175.489 176.600 0.042 0.000 0.972 65 E CA -1.642 54.779 56.400 0.035 0.000 0.804 65 E CB 2.845 32.560 29.700 0.025 0.000 1.110 65 E HN 0.189 8.557 8.360 0.014 0.000 0.394 66 I N 2.406 123.017 120.570 0.068 0.000 2.439 66 I HA 0.198 4.392 4.170 0.040 0.000 0.283 66 I C -0.218 175.956 176.117 0.096 0.000 1.023 66 I CA -2.305 59.031 61.300 0.059 0.000 1.100 66 I CB -0.245 37.776 38.000 0.035 0.000 1.238 66 I HN 0.721 8.880 8.210 0.094 0.107 0.445 67 A N 8.052 130.918 122.820 0.078 0.000 2.745 67 A HA -0.355 4.009 4.320 0.073 0.000 0.296 67 A C 0.104 177.800 177.584 0.187 0.000 1.500 67 A CA 1.202 53.301 52.037 0.104 0.000 0.766 67 A CB -1.756 17.290 19.000 0.075 0.000 1.030 67 A HN 0.853 9.035 8.150 0.053 0.000 0.489 68 G N -4.850 104.022 108.800 0.121 0.000 2.176 68 G HA2 -0.449 3.522 3.960 0.018 0.000 0.253 68 G HA3 -0.449 3.528 3.960 0.028 0.000 0.253 68 G C -0.539 174.344 174.900 -0.029 0.000 0.979 68 G CA -0.073 45.055 45.100 0.048 0.000 0.641 68 G HN 0.408 8.728 8.290 0.090 0.024 0.530 69 H N 1.879 120.952 119.070 0.004 0.000 2.488 69 H HA 0.145 4.703 4.556 0.004 0.000 0.322 69 H C -0.926 174.405 175.328 0.004 0.000 1.078 69 H CA -0.791 55.259 56.048 0.004 0.000 1.260 69 H CB 1.704 31.469 29.762 0.005 0.000 1.425 69 H HN -0.124 8.134 8.280 0.286 0.193 0.471 70 K N 5.393 125.835 120.400 0.070 0.000 2.276 70 K HA 0.090 4.437 4.320 0.045 0.000 0.283 70 K C -1.213 175.422 176.600 0.059 0.000 1.044 70 K CA 0.288 56.604 56.287 0.048 0.000 0.944 70 K CB 0.913 33.424 32.500 0.018 0.000 1.012 70 K HN 0.505 8.773 8.250 0.029 0.000 0.472 71 A N 3.482 126.330 122.820 0.047 0.000 2.469 71 A HA 0.684 5.104 4.320 0.041 -0.076 0.299 71 A C -2.372 175.231 177.584 0.031 0.000 1.098 71 A CA -1.748 50.313 52.037 0.040 0.000 0.737 71 A CB 4.252 23.276 19.000 0.039 0.000 1.312 71 A HN 0.646 8.821 8.150 0.041 0.000 0.414 72 I N -0.277 120.311 120.570 0.030 0.000 2.529 72 I HA 0.688 5.106 4.170 0.029 -0.231 0.284 72 I C -0.418 175.718 176.117 0.033 0.000 1.088 72 I CA -0.801 60.517 61.300 0.029 0.000 1.062 72 I CB 2.103 40.119 38.000 0.027 0.000 1.218 72 I HN 0.061 8.609 8.210 0.030 -0.319 0.442 73 G N 5.871 114.694 108.800 0.038 0.000 2.494 73 G HA2 0.152 4.137 3.960 0.042 0.000 0.308 73 G HA3 0.152 4.135 3.960 0.038 0.000 0.308 73 G C -2.565 172.369 174.900 0.057 0.000 1.263 73 G CA 0.247 45.373 45.100 0.043 0.000 0.840 73 G HN 0.349 8.662 8.290 0.039 0.000 0.479 74 T N 2.982 117.571 114.554 0.058 0.000 2.832 74 T HA 0.413 5.013 4.350 0.097 -0.191 0.296 74 T C -0.341 174.405 174.700 0.078 0.000 0.968 74 T CA 1.005 63.151 62.100 0.077 0.000 1.107 74 T CB 0.608 69.516 68.868 0.067 0.000 0.916 74 T HN -0.008 8.261 8.240 0.049 0.000 0.517 75 V N 7.344 127.324 119.914 0.110 0.000 2.487 75 V HA 0.153 4.315 4.120 0.070 0.000 0.298 75 V C -1.891 174.295 176.094 0.152 0.000 1.028 75 V CA -1.510 60.850 62.300 0.100 0.000 0.860 75 V CB 2.003 33.865 31.823 0.065 0.000 0.991 75 V HN 0.730 9.006 8.190 0.145 0.000 0.427 76 L N 6.715 127.999 121.223 0.103 0.000 2.307 76 L HA 0.762 5.410 4.340 0.133 -0.228 0.282 76 L C -0.897 176.017 176.870 0.073 0.000 1.051 76 L CA -1.335 53.565 54.840 0.099 0.000 0.804 76 L CB 1.524 43.620 42.059 0.062 0.000 1.197 76 L HN 0.586 8.860 8.230 0.073 0.000 0.431 77 V N 1.245 121.202 119.914 0.072 0.000 2.487 77 V HA 1.006 5.352 4.120 0.001 -0.225 0.298 77 V C -0.242 175.829 176.094 -0.038 0.000 1.028 77 V CA -2.190 60.118 62.300 0.013 0.000 0.860 77 V CB 1.590 33.425 31.823 0.019 0.000 0.991 77 V HN 0.417 8.660 8.190 0.089 0.000 0.427 78 G N 5.559 114.337 108.800 -0.036 0.000 2.340 78 G HA2 0.257 4.180 3.960 -0.062 0.000 0.299 78 G HA3 0.257 4.196 3.960 -0.035 0.000 0.299 78 G C -3.170 171.714 174.900 -0.027 0.000 1.291 78 G CA 0.837 45.911 45.100 -0.042 0.000 0.841 78 G HN 0.305 8.577 8.290 -0.029 0.000 0.500 79 P HA 0.136 4.545 4.420 -0.019 0.000 0.226 79 P C -1.515 175.778 177.300 -0.012 0.000 1.783 79 P CA -0.547 62.543 63.100 -0.016 0.000 0.980 79 P CB -1.271 30.422 31.700 -0.011 0.000 1.967 80 T N 3.588 118.134 114.554 -0.014 0.000 2.889 80 T HA 0.222 4.564 4.350 -0.013 0.000 0.291 80 T C -0.167 174.525 174.700 -0.014 0.000 0.995 80 T CA -3.095 58.998 62.100 -0.013 0.000 1.092 80 T CB 1.666 70.527 68.868 -0.011 0.000 0.954 80 T HN -0.183 7.954 8.240 -0.016 0.094 0.506 81 P HA 0.101 4.512 4.420 -0.014 0.000 0.229 81 P C -1.582 175.710 177.300 -0.013 0.000 1.160 81 P CA 0.768 63.859 63.100 -0.014 0.000 0.777 81 P CB 0.342 32.032 31.700 -0.016 0.000 0.814 82 V N -1.858 118.048 119.914 -0.013 0.000 3.048 82 V HA 0.147 4.260 4.120 -0.011 0.000 0.303 82 V C -2.509 173.578 176.094 -0.011 0.000 1.214 82 V CA -2.414 59.879 62.300 -0.012 0.000 0.984 82 V CB 2.880 34.696 31.823 -0.011 0.000 1.054 82 V HN -0.817 7.318 8.190 -0.014 0.046 0.430 83 N N 6.843 125.537 118.700 -0.010 0.000 2.483 83 N HA 0.136 5.022 4.740 -0.010 -0.151 0.264 83 N C -0.711 174.794 175.510 -0.007 0.000 1.197 83 N CA 1.080 54.124 53.050 -0.009 0.000 0.927 83 N CB 0.346 38.827 38.487 -0.010 0.000 1.065 83 N HN 0.514 8.888 8.380 -0.010 0.000 0.461 84 I N 4.135 124.702 120.570 -0.005 0.000 2.418 84 I HA 0.236 4.522 4.170 -0.007 -0.120 0.287 84 I C -1.424 174.693 176.117 -0.001 0.000 1.008 84 I CA -0.678 60.619 61.300 -0.005 0.000 1.104 84 I CB 2.948 40.945 38.000 -0.005 0.000 1.264 84 I HN 0.769 8.976 8.210 -0.004 0.000 0.438 85 I N 7.451 128.019 120.570 -0.002 0.000 2.297 85 I HA 0.288 4.460 4.170 0.003 0.000 0.291 85 I C -0.382 175.734 176.117 -0.002 0.000 1.033 85 I CA -3.021 58.278 61.300 -0.000 0.000 1.253 85 I CB -1.454 36.545 38.000 -0.003 0.000 1.396 85 I HN 0.557 8.764 8.210 -0.005 0.000 0.476 86 G N 4.900 113.702 108.800 0.003 0.000 2.557 86 G HA2 0.517 4.652 3.960 0.000 0.000 0.302 86 G HA3 0.517 4.605 3.960 0.007 -0.123 0.302 86 G C 0.366 175.269 174.900 0.004 0.000 1.311 86 G CA -1.609 43.493 45.100 0.004 0.000 1.030 86 G HN 0.060 8.355 8.290 0.007 0.000 0.509 87 R N -0.818 119.685 120.500 0.005 0.000 2.152 87 R HA -0.383 3.957 4.340 0.000 0.000 0.232 87 R C 2.156 178.460 176.300 0.007 0.000 1.117 87 R CA 4.224 60.326 56.100 0.004 0.000 0.981 87 R CB -0.146 30.157 30.300 0.006 0.000 0.870 87 R HN 0.364 8.638 8.270 0.006 0.000 0.451 88 N N -0.268 118.439 118.700 0.013 0.000 2.149 88 N HA -0.252 4.498 4.740 0.016 0.000 0.188 88 N C 0.885 176.404 175.510 0.015 0.000 1.019 88 N CA 2.922 55.982 53.050 0.017 0.000 0.857 88 N CB -0.763 37.738 38.487 0.023 0.000 0.997 88 N HN -0.535 7.825 8.380 0.014 0.028 0.426 89 L N -2.209 119.022 121.223 0.013 0.000 2.408 89 L HA 0.134 4.484 4.340 0.015 0.000 0.215 89 L C 1.512 178.383 176.870 0.001 0.000 1.081 89 L CA 0.708 55.555 54.840 0.011 0.000 0.840 89 L CB 0.342 42.410 42.059 0.014 0.000 1.002 89 L HN -0.760 7.461 8.230 0.012 0.016 0.468 90 L N -0.334 120.885 121.223 -0.006 0.000 2.083 90 L HA -0.435 3.887 4.340 -0.030 0.000 0.209 90 L C 2.082 178.941 176.870 -0.019 0.000 1.083 90 L CA 3.718 58.546 54.840 -0.019 0.000 0.752 90 L CB -0.557 41.492 42.059 -0.018 0.000 0.899 90 L HN 0.126 8.282 8.230 -0.002 0.073 0.433 91 T N -3.025 111.525 114.554 -0.007 0.000 2.867 91 T HA -0.302 4.043 4.350 -0.008 0.000 0.268 91 T C 2.714 177.414 174.700 0.001 0.000 1.057 91 T CA 3.572 65.670 62.100 -0.004 0.000 1.136 91 T CB -0.563 68.307 68.868 0.002 0.000 0.874 91 T HN -0.214 8.019 8.240 -0.002 0.005 0.466 92 Q N 1.216 121.020 119.800 0.007 0.000 2.224 92 Q HA -0.156 4.196 4.340 0.019 0.000 0.203 92 Q C 1.494 177.507 176.000 0.023 0.000 0.970 92 Q CA 2.508 58.322 55.803 0.018 0.000 0.865 92 Q CB -0.104 28.649 28.738 0.024 0.000 0.922 92 Q HN 0.003 8.164 8.270 0.006 0.113 0.445 93 I N -9.874 110.695 120.570 -0.001 0.000 3.875 93 I HA 0.182 4.381 4.170 0.048 0.000 0.329 93 I C -0.035 176.041 176.117 -0.068 0.000 1.295 93 I CA -0.666 60.618 61.300 -0.027 0.000 1.129 93 I CB 0.060 37.992 38.000 -0.113 0.000 1.008 93 I HN -0.787 7.293 8.210 -0.013 0.123 0.413 94 G N -0.272 108.508 108.800 -0.033 0.000 2.147 94 G HA2 -0.371 3.582 3.960 -0.013 0.000 0.244 94 G HA3 -0.371 3.580 3.960 -0.016 0.000 0.244 94 G C -0.660 174.212 174.900 -0.046 0.000 1.005 94 G CA 0.192 45.276 45.100 -0.027 0.000 0.713 94 G HN -0.598 7.492 8.290 -0.020 0.188 0.515 95 A N 0.108 122.894 122.820 -0.058 0.000 2.401 95 A HA 0.155 4.437 4.320 -0.062 0.000 0.259 95 A C -1.042 176.524 177.584 -0.030 0.000 1.103 95 A CA 0.727 52.732 52.037 -0.054 0.000 0.789 95 A CB 0.740 19.705 19.000 -0.060 0.000 1.035 95 A HN -0.454 7.662 8.150 -0.057 0.000 0.491 96 T N -0.386 114.153 114.554 -0.025 0.000 2.901 96 T HA 0.114 4.457 4.350 -0.012 0.000 0.293 96 T C -1.006 173.691 174.700 -0.004 0.000 1.084 96 T CA -1.400 60.690 62.100 -0.015 0.000 1.008 96 T CB 2.259 71.114 68.868 -0.022 0.000 1.170 96 T HN -0.102 8.121 8.240 -0.029 0.000 0.509 97 L N 1.135 122.365 121.223 0.011 0.000 2.295 97 L HA 0.298 4.665 4.340 0.046 0.000 0.285 97 L C -0.907 175.986 176.870 0.038 0.000 1.035 97 L CA -0.419 54.452 54.840 0.050 0.000 0.806 97 L CB 1.161 43.272 42.059 0.088 0.000 1.214 97 L HN 0.021 8.255 8.230 0.007 0.000 0.426 98 N N 3.630 122.369 118.700 0.064 0.000 2.249 98 N HA 0.367 5.021 4.740 -0.144 0.000 0.296 98 N C -1.195 174.385 175.510 0.118 0.000 1.051 98 N CA -0.439 52.601 53.050 -0.017 0.000 0.815 98 N CB 2.718 41.193 38.487 -0.020 0.000 1.487 98 N HN 0.196 8.633 8.380 0.095 0.000 0.475 99 F N 0.000 119.939 119.950 -0.019 0.000 2.286 99 F HA 0.000 4.518 4.527 -0.015 0.000 0.279 99 F CA 0.000 57.989 58.000 -0.017 0.000 1.383 99 F CB 0.000 38.983 39.000 -0.028 0.000 1.145 99 F HN 0.000 7.989 8.300 -0.519 0.000 0.574