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 2jvl_1_A DATA FIRST_RESID 49 DATA SEQUENCE GAMDPEFAGG TEGQRLTKVD RSDDIIKPKT VGKEVGKAIE QGRQKFEPTM DATA SEQUENCE TQAELGKEIG ETAATVASYE RGTATPDQNI LSKMERVLNV KLRGANIGAP DATA SEQUENCE RLGPKKK 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 49 G HA2 0.000 nan 3.960 nan 0.000 0.244 49 G HA3 0.000 3.958 3.960 -0.004 0.000 0.244 49 G C 0.000 174.898 174.900 -0.003 0.000 0.946 49 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 50 A N -0.567 122.250 122.820 -0.005 0.000 2.594 50 A HA 0.422 4.739 4.320 -0.004 0.000 0.291 50 A C -1.534 176.044 177.584 -0.011 0.000 1.105 50 A CA -0.153 51.881 52.037 -0.005 0.000 0.694 50 A CB 1.975 20.973 19.000 -0.003 0.000 1.291 50 A HN 0.014 8.160 8.150 -0.006 0.000 0.410 51 M N 1.015 120.607 119.600 -0.013 0.000 2.277 51 M HA 0.215 4.679 4.480 -0.026 0.000 0.282 51 M C -1.576 174.704 176.300 -0.033 0.000 1.074 51 M CA 0.110 55.395 55.300 -0.024 0.000 0.954 51 M CB 1.744 34.329 32.600 -0.024 0.000 1.672 51 M HN -0.065 8.220 8.290 -0.009 0.000 0.471 52 D N 6.462 126.832 120.400 -0.050 0.000 2.404 52 D HA 0.360 4.960 4.640 -0.066 0.000 0.267 52 D C -1.850 174.367 176.300 -0.138 0.000 1.194 52 D CA -1.145 52.810 54.000 -0.074 0.000 0.910 52 D CB 0.966 41.738 40.800 -0.047 0.000 1.090 52 D HN 0.146 8.487 8.370 -0.049 0.000 0.511 53 P HA 0.124 4.435 4.420 -0.181 0.000 0.274 53 P C -0.888 176.126 177.300 -0.476 0.000 1.256 53 P CA -0.516 62.434 63.100 -0.250 0.000 0.795 53 P CB 0.760 32.337 31.700 -0.205 0.000 1.038 54 E N -1.454 118.497 120.200 -0.414 0.000 2.602 54 E HA 0.053 4.040 4.350 -0.605 0.000 0.255 54 E C -0.899 175.298 176.600 -0.671 0.000 1.268 54 E CA -0.248 55.852 56.400 -0.501 0.000 1.007 54 E CB 0.816 30.398 29.700 -0.197 0.000 1.208 54 E HN -0.139 8.060 8.360 -0.267 0.000 0.584 55 F N -1.348 118.602 119.950 0.000 0.000 2.563 55 F HA 0.380 4.907 4.527 0.000 0.000 0.316 55 F C -0.528 175.273 175.800 0.000 0.000 1.076 55 F CA -0.445 57.555 58.000 0.000 0.000 0.921 55 F CB 1.372 40.372 39.000 0.000 0.000 1.209 55 F HN 0.053 8.307 8.300 -0.077 0.000 0.462 56 A N 1.774 124.704 122.820 0.185 0.000 2.593 56 A HA 0.463 4.840 4.320 0.095 0.000 0.290 56 A C -1.125 176.507 177.584 0.080 0.000 1.126 56 A CA -0.269 51.828 52.037 0.100 0.000 0.695 56 A CB 1.459 20.493 19.000 0.057 0.000 1.290 56 A HN 0.230 8.507 8.150 0.212 0.000 0.414 57 G N -1.490 107.341 108.800 0.052 0.000 2.733 57 G HA2 0.717 4.699 3.960 0.037 0.000 0.297 57 G HA3 0.717 4.695 3.960 0.032 0.000 0.297 57 G C -0.822 174.093 174.900 0.025 0.000 1.422 57 G CA -0.147 44.975 45.100 0.036 0.000 0.942 57 G HN 1.255 9.573 8.290 0.046 0.000 0.510 58 G N -0.496 108.316 108.800 0.019 0.000 2.692 58 G HA2 0.074 4.042 3.960 0.014 0.000 0.291 58 G HA3 0.074 4.043 3.960 0.015 0.000 0.291 58 G C -1.434 173.473 174.900 0.011 0.000 1.423 58 G CA 0.506 45.615 45.100 0.015 0.000 0.843 58 G HN -0.206 8.095 8.290 0.019 0.000 0.486 59 T N 1.727 116.287 114.554 0.009 0.000 3.103 59 T HA 0.161 4.515 4.350 0.007 0.000 0.352 59 T C -1.044 173.660 174.700 0.006 0.000 1.048 59 T CA 0.252 62.356 62.100 0.007 0.000 1.175 59 T CB 0.683 69.554 68.868 0.005 0.000 1.029 59 T HN -0.089 8.156 8.240 0.009 0.000 0.498 60 E N 4.005 124.208 120.200 0.006 0.000 2.207 60 E HA 0.302 4.654 4.350 0.005 0.000 0.270 60 E C -0.716 175.887 176.600 0.004 0.000 0.927 60 E CA -0.162 56.241 56.400 0.005 0.000 0.799 60 E CB 1.442 31.145 29.700 0.005 0.000 1.172 60 E HN 0.111 8.475 8.360 0.006 0.000 0.404 61 G N 0.637 109.439 108.800 0.004 0.000 2.894 61 G HA2 -0.054 3.908 3.960 0.003 0.000 0.164 61 G HA3 -0.054 3.908 3.960 0.003 0.000 0.164 61 G C -1.530 173.372 174.900 0.003 0.000 1.180 61 G CA 0.147 45.249 45.100 0.003 0.000 0.997 61 G HN 0.055 8.347 8.290 0.004 0.000 0.572 62 Q N -0.174 119.627 119.800 0.002 0.000 2.397 62 Q HA -0.289 4.052 4.340 0.002 0.000 0.352 62 Q C -1.833 174.168 176.000 0.002 0.000 1.363 62 Q CA 0.069 55.873 55.803 0.002 0.000 0.937 62 Q CB 0.253 28.993 28.738 0.002 0.000 1.084 62 Q HN -0.111 8.161 8.270 0.002 0.000 0.314 63 R N 2.213 122.714 120.500 0.002 0.000 2.532 63 R HA 0.223 4.564 4.340 0.002 0.000 0.295 63 R C -0.838 175.463 176.300 0.002 0.000 0.968 63 R CA -0.467 55.634 56.100 0.002 0.000 0.916 63 R CB 0.604 30.905 30.300 0.002 0.000 1.124 63 R HN 0.001 8.272 8.270 0.002 0.000 0.463 64 L N 3.786 125.010 121.223 0.002 0.000 2.386 64 L HA 0.275 4.616 4.340 0.001 0.000 0.271 64 L C -0.024 176.847 176.870 0.002 0.000 0.993 64 L CA -0.146 54.695 54.840 0.002 0.000 0.819 64 L CB 2.030 44.090 42.059 0.002 0.000 1.294 64 L HN 0.160 8.391 8.230 0.002 0.000 0.414 65 T N 2.893 117.448 114.554 0.001 0.000 2.902 65 T HA 0.224 4.575 4.350 0.002 0.000 0.283 65 T C -0.724 173.976 174.700 0.001 0.000 1.009 65 T CA -0.519 61.582 62.100 0.001 0.000 1.051 65 T CB 0.683 69.552 68.868 0.001 0.000 0.999 65 T HN 0.068 8.309 8.240 0.001 0.000 0.474 66 K N 3.431 123.832 120.400 0.002 0.000 2.426 66 K HA 0.203 4.524 4.320 0.002 0.000 0.251 66 K C -1.182 175.419 176.600 0.002 0.000 0.941 66 K CA -0.346 55.942 56.287 0.002 0.000 0.808 66 K CB 1.667 34.168 32.500 0.002 0.000 1.265 66 K HN 0.082 8.333 8.250 0.002 0.000 0.432 67 V N 2.589 122.504 119.914 0.002 0.000 2.532 67 V HA 0.067 4.188 4.120 0.002 0.000 0.295 67 V C -0.245 175.850 176.094 0.002 0.000 1.041 67 V CA -0.760 61.541 62.300 0.002 0.000 0.926 67 V CB 1.235 33.059 31.823 0.002 0.000 0.992 67 V HN 0.093 8.284 8.190 0.002 0.000 0.457 68 D N 4.004 124.405 120.400 0.002 0.000 2.344 68 D HA -0.094 4.547 4.640 0.002 0.000 0.244 68 D C -0.468 175.833 176.300 0.002 0.000 1.134 68 D CA -0.097 53.904 54.000 0.002 0.000 0.930 68 D CB 1.125 41.926 40.800 0.002 0.000 1.175 68 D HN 0.083 8.454 8.370 0.002 0.000 0.437 69 R N 0.760 121.262 120.500 0.002 0.000 2.415 69 R HA 0.214 4.555 4.340 0.003 0.000 0.292 69 R C -1.083 175.219 176.300 0.003 0.000 1.295 69 R CA -0.562 55.540 56.100 0.003 0.000 1.137 69 R CB 0.151 30.453 30.300 0.003 0.000 1.135 69 R HN 0.065 8.337 8.270 0.002 0.000 0.560 70 S N 4.619 120.321 115.700 0.003 0.000 2.622 70 S HA 0.150 4.622 4.470 0.003 0.000 0.283 70 S C -1.012 173.591 174.600 0.004 0.000 1.197 70 S CA 0.290 58.492 58.200 0.003 0.000 1.146 70 S CB 0.910 64.112 63.200 0.003 0.000 1.007 70 S HN 0.275 8.587 8.310 0.003 0.000 0.478 71 D N 4.023 124.426 120.400 0.004 0.000 2.714 71 D HA 0.087 4.731 4.640 0.005 0.000 0.264 71 D C -1.625 174.679 176.300 0.006 0.000 1.231 71 D CA 1.192 55.196 54.000 0.005 0.000 0.802 71 D CB 0.894 41.697 40.800 0.005 0.000 1.319 71 D HN 0.109 8.482 8.370 0.004 0.000 0.528 72 D N 2.458 122.862 120.400 0.006 0.000 2.861 72 D HA 0.201 4.845 4.640 0.007 0.000 0.357 72 D C -1.003 175.301 176.300 0.007 0.000 1.250 72 D CA 0.113 54.117 54.000 0.006 0.000 0.802 72 D CB 0.392 41.196 40.800 0.005 0.000 1.141 72 D HN -0.086 8.287 8.370 0.006 0.000 0.489 73 I N 2.679 123.254 120.570 0.008 0.000 2.260 73 I HA 0.044 4.218 4.170 0.007 0.000 0.297 73 I C -0.433 175.690 176.117 0.010 0.000 1.143 73 I CA -0.217 61.088 61.300 0.008 0.000 1.271 73 I CB -0.475 37.531 38.000 0.009 0.000 1.461 73 I HN 0.126 8.341 8.210 0.008 0.000 0.530 74 I N 9.556 130.131 120.570 0.008 0.000 2.278 74 I HA 0.013 4.190 4.170 0.010 0.000 0.296 74 I C -0.604 175.518 176.117 0.008 0.000 1.121 74 I CA -0.954 60.351 61.300 0.009 0.000 1.267 74 I CB -1.550 36.455 38.000 0.007 0.000 1.447 74 I HN 0.082 8.296 8.210 0.007 0.000 0.509 75 K N 10.865 131.271 120.400 0.010 0.000 2.535 75 K HA 0.426 4.751 4.320 0.007 0.000 0.253 75 K C -2.096 174.509 176.600 0.010 0.000 0.953 75 K CA -2.496 53.796 56.287 0.009 0.000 0.863 75 K CB 1.842 34.348 32.500 0.010 0.000 1.111 75 K HN 0.109 8.367 8.250 0.012 0.000 0.431 76 P HA 0.146 4.569 4.420 0.006 0.000 0.260 76 P C -1.408 175.894 177.300 0.004 0.000 1.651 76 P CA -0.154 62.949 63.100 0.005 0.000 1.139 76 P CB -0.737 30.964 31.700 0.002 0.000 1.756 77 K N 4.627 125.031 120.400 0.007 0.000 2.501 77 K HA 0.197 4.518 4.320 0.002 0.000 0.252 77 K C -0.747 175.857 176.600 0.007 0.000 0.934 77 K CA -0.758 55.533 56.287 0.006 0.000 0.797 77 K CB 2.376 34.882 32.500 0.010 0.000 1.270 77 K HN -0.348 7.908 8.250 0.010 0.000 0.431 78 T N 0.822 115.376 114.554 0.000 0.000 2.724 78 T HA -0.102 4.237 4.350 -0.018 0.000 0.324 78 T C 0.546 175.255 174.700 0.016 0.000 1.071 78 T CA 0.090 62.187 62.100 -0.006 0.000 1.061 78 T CB 0.688 69.547 68.868 -0.015 0.000 0.990 78 T HN 0.060 8.299 8.240 -0.002 0.000 0.543 79 V N -3.984 115.944 119.914 0.023 0.000 2.332 79 V HA -0.280 3.894 4.120 0.091 0.000 0.248 79 V C -0.136 175.992 176.094 0.056 0.000 1.055 79 V CA 1.585 63.930 62.300 0.075 0.000 1.038 79 V CB 0.280 32.193 31.823 0.150 0.000 0.651 79 V HN 0.076 8.260 8.190 -0.010 0.000 0.450 80 G N -1.576 107.245 108.800 0.036 0.000 2.528 80 G HA2 -0.191 3.781 3.960 0.020 0.000 0.681 80 G HA3 -0.191 3.788 3.960 0.032 0.000 0.681 80 G C -0.078 174.839 174.900 0.028 0.000 1.340 80 G CA -0.678 44.439 45.100 0.029 0.000 0.855 80 G HN -0.895 7.409 8.290 0.024 0.000 0.649 81 K N 2.372 122.784 120.400 0.020 0.000 1.984 81 K HA -0.421 3.910 4.320 0.018 0.000 0.209 81 K C 1.615 178.229 176.600 0.023 0.000 1.046 81 K CA 3.712 60.010 56.287 0.018 0.000 0.934 81 K CB -0.118 32.389 32.500 0.012 0.000 0.717 81 K HN 0.346 8.606 8.250 0.016 0.000 0.438 82 E N -1.695 118.518 120.200 0.021 0.000 2.110 82 E HA -0.247 4.114 4.350 0.020 0.000 0.193 82 E C 1.931 178.548 176.600 0.028 0.000 0.988 82 E CA 2.945 59.358 56.400 0.021 0.000 0.804 82 E CB -0.799 28.912 29.700 0.018 0.000 0.745 82 E HN 0.337 8.708 8.360 0.019 0.000 0.458 83 V N -0.179 119.755 119.914 0.034 0.000 2.255 83 V HA -0.321 3.821 4.120 0.037 0.000 0.247 83 V C 2.309 178.437 176.094 0.057 0.000 1.051 83 V CA 3.688 66.014 62.300 0.045 0.000 1.018 83 V CB -0.632 31.225 31.823 0.056 0.000 0.641 83 V HN -0.289 7.906 8.190 0.032 0.013 0.445 84 G N -2.001 106.836 108.800 0.062 0.000 2.418 84 G HA2 -0.356 3.777 3.960 0.102 0.000 0.217 84 G HA3 -0.356 3.783 3.960 0.061 -0.143 0.217 84 G C 1.463 176.394 174.900 0.051 0.000 1.158 84 G CA 1.873 47.015 45.100 0.070 0.000 0.771 84 G HN 0.001 8.323 8.290 0.053 0.000 0.545 85 K N 2.641 123.063 120.400 0.037 0.000 2.057 85 K HA -0.322 4.015 4.320 0.029 0.000 0.207 85 K C 1.770 178.387 176.600 0.029 0.000 1.049 85 K CA 3.007 59.312 56.287 0.029 0.000 0.931 85 K CB 0.079 32.593 32.500 0.023 0.000 0.714 85 K HN -0.312 7.959 8.250 0.035 0.000 0.440 86 A N -1.372 121.466 122.820 0.029 0.000 2.015 86 A HA -0.226 4.109 4.320 0.024 0.000 0.219 86 A C 2.113 179.714 177.584 0.028 0.000 1.163 86 A CA 2.849 54.902 52.037 0.027 0.000 0.646 86 A CB -0.650 18.364 19.000 0.024 0.000 0.806 86 A HN 0.252 8.311 8.150 0.030 0.110 0.448 87 I N -0.977 119.613 120.570 0.033 0.000 2.179 87 I HA -0.604 3.575 4.170 0.015 0.000 0.242 87 I C 1.709 177.842 176.117 0.027 0.000 1.088 87 I CA 4.213 65.529 61.300 0.027 0.000 1.357 87 I CB -0.095 37.931 38.000 0.044 0.000 1.051 87 I HN 0.179 8.291 8.210 0.040 0.122 0.409 88 E N 0.103 120.323 120.200 0.033 0.000 2.028 88 E HA -0.423 3.943 4.350 0.026 0.000 0.190 88 E C 2.169 178.788 176.600 0.031 0.000 0.984 88 E CA 3.169 59.587 56.400 0.029 0.000 0.800 88 E CB -0.086 29.631 29.700 0.029 0.000 0.758 88 E HN -0.704 7.678 8.360 0.036 0.000 0.448 89 Q N -0.629 119.189 119.800 0.030 0.000 2.170 89 Q HA -0.267 4.246 4.340 0.029 -0.155 0.203 89 Q C 3.203 179.226 176.000 0.038 0.000 0.976 89 Q CA 2.659 58.480 55.803 0.030 0.000 0.858 89 Q CB 0.042 28.794 28.738 0.024 0.000 0.907 89 Q HN -0.138 8.149 8.270 0.028 0.000 0.433 90 G N -2.046 106.778 108.800 0.040 0.000 2.464 90 G HA2 -0.155 3.833 3.960 0.047 0.000 0.217 90 G HA3 -0.155 3.879 3.960 0.045 -0.047 0.217 90 G C 0.864 175.817 174.900 0.088 0.000 1.138 90 G CA 1.031 46.162 45.100 0.052 0.000 0.793 90 G HN 0.467 8.647 8.290 0.035 0.130 0.539 91 R N -0.341 120.204 120.500 0.074 0.000 2.161 91 R HA -0.049 4.375 4.340 0.141 0.000 0.213 91 R C 1.588 177.955 176.300 0.112 0.000 1.055 91 R CA 0.935 57.087 56.100 0.086 0.000 0.996 91 R CB -0.458 29.851 30.300 0.015 0.000 0.901 91 R HN -0.570 7.598 8.270 0.050 0.132 0.456 92 Q N -1.666 118.183 119.800 0.081 0.000 2.472 92 Q HA -0.147 4.239 4.340 0.076 0.000 0.208 92 Q C 0.571 176.626 176.000 0.093 0.000 0.958 92 Q CA 2.166 58.015 55.803 0.076 0.000 0.932 92 Q CB -0.211 28.555 28.738 0.047 0.000 1.007 92 Q HN -0.297 7.988 8.270 0.062 0.023 0.508 93 K N -2.657 117.805 120.400 0.104 0.000 2.458 93 K HA -0.032 4.314 4.320 0.044 0.000 0.194 93 K C -0.332 176.309 176.600 0.067 0.000 1.024 93 K CA -0.700 55.627 56.287 0.067 0.000 1.108 93 K CB -1.225 31.296 32.500 0.035 0.000 0.846 93 K HN -0.902 7.226 8.250 0.113 0.189 0.518 94 F N 1.283 121.230 119.950 -0.005 0.000 2.139 94 F HA -0.078 4.446 4.527 -0.006 0.000 0.273 94 F C -0.520 175.278 175.800 -0.004 0.000 1.058 94 F CA 0.255 58.252 58.000 -0.005 0.000 1.149 94 F CB 1.525 40.521 39.000 -0.006 0.000 1.739 94 F HN -0.736 7.640 8.300 0.289 0.098 0.536 95 E N -0.832 119.534 120.200 0.276 0.000 2.207 95 E HA 0.338 4.738 4.350 0.083 0.000 0.250 95 E C -1.719 174.987 176.600 0.177 0.000 0.890 95 E CA -2.453 54.033 56.400 0.144 0.000 0.749 95 E CB 0.125 29.854 29.700 0.049 0.000 1.193 95 E HN -0.003 8.747 8.360 0.649 0.000 0.423 96 P HA 0.106 4.566 4.420 0.067 0.000 0.228 96 P C -1.603 175.755 177.300 0.097 0.000 1.166 96 P CA 0.319 63.468 63.100 0.082 0.000 0.812 96 P CB 0.898 32.629 31.700 0.051 0.000 0.857 97 T N -1.916 112.703 114.554 0.109 0.000 3.767 97 T HA 0.041 4.470 4.350 0.133 0.000 0.360 97 T C -1.953 172.779 174.700 0.053 0.000 1.181 97 T CA 0.085 62.242 62.100 0.095 0.000 1.110 97 T CB 2.136 71.035 68.868 0.052 0.000 1.201 97 T HN -0.711 7.591 8.240 0.104 0.000 0.474 98 M N 8.002 127.620 119.600 0.030 0.000 2.156 98 M HA 0.103 4.493 4.480 -0.150 0.000 0.345 98 M C -0.910 175.346 176.300 -0.073 0.000 1.398 98 M CA -1.203 54.025 55.300 -0.121 0.000 1.148 98 M CB 0.035 32.437 32.600 -0.329 0.000 1.663 98 M HN 0.381 8.736 8.290 0.108 0.000 0.464 99 T N 6.585 121.099 114.554 -0.065 0.000 2.770 99 T HA 0.063 4.399 4.350 -0.024 0.000 0.281 99 T C 1.182 175.853 174.700 -0.048 0.000 0.981 99 T CA -0.996 61.080 62.100 -0.040 0.000 0.955 99 T CB 1.936 70.788 68.868 -0.027 0.000 1.060 99 T HN 0.143 8.338 8.240 -0.074 0.000 0.531 100 Q N 1.100 120.885 119.800 -0.026 0.000 2.050 100 Q HA -0.357 3.971 4.340 -0.019 0.000 0.202 100 Q C 2.026 178.011 176.000 -0.025 0.000 0.980 100 Q CA 3.968 59.760 55.803 -0.018 0.000 0.840 100 Q CB -0.300 28.439 28.738 0.001 0.000 0.898 100 Q HN 0.618 8.878 8.270 -0.016 0.000 0.424 101 A N -0.819 121.987 122.820 -0.024 0.000 1.902 101 A HA -0.278 4.032 4.320 -0.017 0.000 0.217 101 A C 2.184 179.743 177.584 -0.042 0.000 1.181 101 A CA 3.468 55.490 52.037 -0.025 0.000 0.623 101 A CB -1.393 17.595 19.000 -0.020 0.000 0.818 101 A HN 0.376 8.514 8.150 -0.020 0.000 0.443 102 E N -1.821 118.343 120.200 -0.059 0.000 2.028 102 E HA -0.243 4.065 4.350 -0.071 0.000 0.191 102 E C 2.465 178.999 176.600 -0.110 0.000 0.988 102 E CA 2.598 58.947 56.400 -0.086 0.000 0.799 102 E CB -0.575 29.059 29.700 -0.109 0.000 0.755 102 E HN 0.010 8.337 8.360 -0.055 0.000 0.447 103 L N -0.196 120.953 121.223 -0.123 0.000 2.046 103 L HA -0.139 4.284 4.340 -0.176 -0.189 0.208 103 L C 2.085 178.899 176.870 -0.093 0.000 1.077 103 L CA 2.902 57.661 54.840 -0.135 0.000 0.747 103 L CB -0.177 41.806 42.059 -0.128 0.000 0.896 103 L HN 0.061 8.224 8.230 -0.111 0.000 0.432 104 G N -2.140 106.623 108.800 -0.062 0.000 2.418 104 G HA2 -0.435 3.502 3.960 -0.037 0.000 0.217 104 G HA3 -0.435 3.513 3.960 -0.019 0.000 0.217 104 G C 1.053 175.931 174.900 -0.037 0.000 1.158 104 G CA 2.198 47.276 45.100 -0.037 0.000 0.771 104 G HN 0.320 8.577 8.290 -0.056 0.000 0.545 105 K N 2.650 123.025 120.400 -0.042 0.000 2.032 105 K HA -0.230 4.075 4.320 -0.026 0.000 0.209 105 K C 2.431 179.006 176.600 -0.042 0.000 1.048 105 K CA 2.590 58.855 56.287 -0.037 0.000 0.927 105 K CB -0.023 32.454 32.500 -0.039 0.000 0.712 105 K HN 0.037 8.077 8.250 -0.047 0.181 0.441 106 E N -2.680 117.484 120.200 -0.060 0.000 2.150 106 E HA -0.192 4.130 4.350 -0.046 0.000 0.193 106 E C 2.175 178.745 176.600 -0.051 0.000 0.985 106 E CA 2.334 58.699 56.400 -0.059 0.000 0.814 106 E CB -0.241 29.408 29.700 -0.085 0.000 0.752 106 E HN -0.401 7.914 8.360 -0.075 0.000 0.466 107 I N -7.841 112.694 120.570 -0.058 0.000 3.578 107 I HA 0.176 4.316 4.170 -0.049 0.000 0.295 107 I C 0.151 176.248 176.117 -0.034 0.000 1.280 107 I CA 0.029 61.297 61.300 -0.053 0.000 1.347 107 I CB 0.492 38.444 38.000 -0.080 0.000 1.051 107 I HN -0.500 7.670 8.210 -0.066 0.000 0.460 108 G N -1.269 107.516 108.800 -0.026 0.000 2.142 108 G HA2 -0.365 3.588 3.960 -0.012 0.000 0.225 108 G HA3 -0.365 3.589 3.960 -0.010 0.000 0.225 108 G C -0.416 174.483 174.900 -0.003 0.000 1.015 108 G CA 0.093 45.186 45.100 -0.013 0.000 0.716 108 G HN -0.383 7.716 8.290 -0.031 0.172 0.508 109 E N -1.191 119.008 120.200 -0.002 0.000 2.412 109 E HA 0.473 4.836 4.350 0.023 0.000 0.255 109 E C -1.206 175.402 176.600 0.014 0.000 0.933 109 E CA -2.505 53.905 56.400 0.017 0.000 0.823 109 E CB 3.110 32.833 29.700 0.039 0.000 1.352 109 E HN 0.135 8.381 8.360 -0.014 0.107 0.406 110 T N -1.652 112.917 114.554 0.026 0.000 2.897 110 T HA 0.247 4.602 4.350 0.009 0.000 0.278 110 T C 0.689 175.402 174.700 0.022 0.000 0.981 110 T CA -1.882 60.229 62.100 0.018 0.000 0.973 110 T CB 1.243 70.121 68.868 0.017 0.000 1.092 110 T HN -0.154 8.110 8.240 0.040 0.000 0.543 111 A N 0.812 123.640 122.820 0.013 0.000 1.902 111 A HA -0.189 4.137 4.320 0.010 0.000 0.217 111 A C 2.130 179.729 177.584 0.025 0.000 1.181 111 A CA 3.112 55.157 52.037 0.013 0.000 0.623 111 A CB -0.793 18.210 19.000 0.005 0.000 0.818 111 A HN 0.458 8.613 8.150 0.008 0.000 0.443 112 A N -1.601 121.233 122.820 0.022 0.000 1.972 112 A HA -0.283 4.047 4.320 0.018 0.000 0.219 112 A C 1.941 179.548 177.584 0.038 0.000 1.169 112 A CA 2.948 54.997 52.037 0.021 0.000 0.635 112 A CB -1.320 17.686 19.000 0.010 0.000 0.810 112 A HN 0.445 8.605 8.150 0.017 0.000 0.446 113 T N 0.617 115.209 114.554 0.063 0.000 2.708 113 T HA -0.388 4.008 4.350 0.076 0.000 0.266 113 T C 1.688 176.532 174.700 0.240 0.000 1.037 113 T CA 4.470 66.647 62.100 0.128 0.000 1.146 113 T CB -0.303 68.657 68.868 0.153 0.000 0.865 113 T HN -0.276 7.869 8.240 0.051 0.126 0.435 114 V N 1.997 122.011 119.914 0.166 0.000 2.358 114 V HA -0.459 3.792 4.120 0.219 0.000 0.246 114 V C 1.408 177.581 176.094 0.132 0.000 1.047 114 V CA 4.164 66.555 62.300 0.151 0.000 1.035 114 V CB -0.813 31.038 31.823 0.048 0.000 0.658 114 V HN -0.715 7.536 8.190 0.103 0.000 0.452 115 A N -1.117 121.749 122.820 0.076 0.000 1.933 115 A HA -0.302 4.045 4.320 0.045 0.000 0.218 115 A C 2.174 179.784 177.584 0.043 0.000 1.175 115 A CA 3.312 55.378 52.037 0.048 0.000 0.628 115 A CB -0.905 18.111 19.000 0.026 0.000 0.814 115 A HN 0.066 8.254 8.150 0.064 0.000 0.444 116 S N -1.581 114.138 115.700 0.032 0.000 2.436 116 S HA -0.244 4.209 4.470 -0.028 0.000 0.228 116 S C 1.531 176.100 174.600 -0.052 0.000 1.014 116 S CA 3.631 61.813 58.200 -0.031 0.000 0.950 116 S CB 0.361 63.513 63.200 -0.082 0.000 0.784 116 S HN -0.046 8.090 8.310 0.047 0.202 0.504 117 Y N 1.169 121.467 120.300 -0.004 0.000 2.220 117 Y HA -0.380 4.169 4.550 -0.002 0.000 0.291 117 Y C 2.222 178.122 175.900 -0.001 0.000 1.129 117 Y CA 3.596 61.695 58.100 -0.002 0.000 1.161 117 Y CB 0.197 38.654 38.460 -0.004 0.000 0.997 117 Y HN -0.253 8.009 8.280 0.196 0.135 0.522 118 E N -1.187 119.108 120.200 0.158 0.000 2.338 118 E HA -0.293 4.222 4.350 0.098 -0.106 0.197 118 E C 1.551 178.184 176.600 0.055 0.000 1.007 118 E CA 1.826 58.281 56.400 0.091 0.000 0.849 118 E CB -0.717 29.021 29.700 0.063 0.000 0.774 118 E HN -0.133 8.323 8.360 0.160 0.000 0.506 119 R N -0.666 119.856 120.500 0.036 0.000 2.189 119 R HA -0.221 4.127 4.340 0.013 0.000 0.223 119 R C 0.717 177.022 176.300 0.009 0.000 1.092 119 R CA 0.857 56.964 56.100 0.011 0.000 0.989 119 R CB -0.039 30.255 30.300 -0.010 0.000 0.876 119 R HN -0.825 7.303 8.270 0.039 0.165 0.457 120 G N -2.130 106.682 108.800 0.019 0.000 2.131 120 G HA2 -0.264 3.836 3.960 0.046 0.000 0.201 120 G HA3 -0.264 3.706 3.960 0.016 0.000 0.201 120 G C -1.417 173.476 174.900 -0.012 0.000 1.000 120 G CA -0.127 44.985 45.100 0.019 0.000 0.680 120 G HN -0.107 8.035 8.290 0.036 0.170 0.514 121 T N -0.971 113.548 114.554 -0.059 0.000 4.391 121 T HA 0.095 4.384 4.350 -0.101 0.000 0.384 121 T C -2.827 171.744 174.700 -0.215 0.000 1.000 121 T CA 0.212 62.247 62.100 -0.109 0.000 1.038 121 T CB 0.740 69.567 68.868 -0.068 0.000 1.175 121 T HN -0.926 7.276 8.240 -0.063 0.000 0.466 122 A N 5.271 127.866 122.820 -0.376 0.000 2.474 122 A HA 0.162 4.280 4.320 -0.338 0.000 0.249 122 A C -1.157 176.132 177.584 -0.492 0.000 0.891 122 A CA -0.246 51.461 52.037 -0.550 0.000 1.135 122 A CB 0.529 18.900 19.000 -1.049 0.000 1.191 122 A HN -0.087 7.860 8.150 -0.339 0.000 0.471 123 T N 0.573 114.966 114.554 -0.268 0.000 2.260 123 T HA -0.263 4.040 4.350 -0.077 0.000 0.543 123 T C -2.529 172.135 174.700 -0.060 0.000 0.855 123 T CA -0.292 61.732 62.100 -0.126 0.000 2.888 123 T CB -0.623 68.194 68.868 -0.085 0.000 1.762 123 T HN 0.007 8.116 8.240 -0.218 0.000 0.477 124 P HA 0.132 4.822 4.420 0.450 0.000 0.273 124 P C -1.248 176.141 177.300 0.148 0.000 1.319 124 P CA -0.495 62.727 63.100 0.204 0.000 0.885 124 P CB -0.100 31.698 31.700 0.163 0.000 1.015 125 D N 5.186 125.697 120.400 0.185 0.000 2.316 125 D HA 0.028 4.712 4.640 0.073 0.000 0.245 125 D C 0.955 177.299 176.300 0.073 0.000 1.171 125 D CA -0.508 53.554 54.000 0.103 0.000 0.856 125 D CB 1.595 42.452 40.800 0.095 0.000 1.090 125 D HN -0.282 8.278 8.370 0.316 0.000 0.476 126 Q N 6.339 126.167 119.800 0.048 0.000 2.173 126 Q HA -0.435 3.924 4.340 0.031 0.000 0.208 126 Q C 1.964 177.970 176.000 0.011 0.000 0.989 126 Q CA 3.246 59.066 55.803 0.028 0.000 0.872 126 Q CB -0.501 28.250 28.738 0.022 0.000 0.909 126 Q HN 0.694 8.991 8.270 0.045 0.000 0.420 127 N N -0.997 117.710 118.700 0.011 0.000 2.223 127 N HA -0.210 4.528 4.740 -0.004 0.000 0.185 127 N C 1.921 177.419 175.510 -0.020 0.000 1.016 127 N CA 2.604 55.653 53.050 -0.001 0.000 0.863 127 N CB -0.241 38.248 38.487 0.005 0.000 0.983 127 N HN -0.316 8.057 8.380 0.020 0.018 0.429 128 I N -0.304 120.251 120.570 -0.024 0.000 2.133 128 I HA -0.495 3.630 4.170 -0.075 0.000 0.238 128 I C 1.669 177.699 176.117 -0.146 0.000 1.074 128 I CA 4.061 65.309 61.300 -0.086 0.000 1.342 128 I CB 0.113 38.058 38.000 -0.092 0.000 1.053 128 I HN -0.167 7.907 8.210 0.006 0.139 0.404 129 L N -1.797 119.342 121.223 -0.142 0.000 2.081 129 L HA -0.378 3.831 4.340 -0.218 0.000 0.212 129 L C 2.640 179.463 176.870 -0.077 0.000 1.080 129 L CA 3.154 57.914 54.840 -0.133 0.000 0.754 129 L CB -1.307 40.719 42.059 -0.055 0.000 0.893 129 L HN -0.596 7.581 8.230 -0.089 0.000 0.433 130 S N -0.608 115.063 115.700 -0.048 0.000 2.365 130 S HA -0.379 4.079 4.470 -0.020 0.000 0.225 130 S C 2.029 176.611 174.600 -0.031 0.000 1.039 130 S CA 4.193 62.376 58.200 -0.028 0.000 1.033 130 S CB -0.478 62.712 63.200 -0.017 0.000 0.887 130 S HN -0.218 8.047 8.310 -0.042 0.020 0.447 131 K N 1.371 121.745 120.400 -0.043 0.000 2.116 131 K HA -0.155 4.153 4.320 -0.020 0.000 0.203 131 K C 2.246 178.818 176.600 -0.046 0.000 1.052 131 K CA 2.534 58.798 56.287 -0.038 0.000 0.952 131 K CB -0.157 32.318 32.500 -0.042 0.000 0.729 131 K HN -0.689 7.530 8.250 -0.052 0.000 0.446 132 M N -0.868 118.681 119.600 -0.085 0.000 2.082 132 M HA -0.451 3.969 4.480 -0.102 0.000 0.258 132 M C 2.112 178.388 176.300 -0.039 0.000 1.071 132 M CA 4.365 59.607 55.300 -0.097 0.000 1.103 132 M CB -0.045 32.452 32.600 -0.170 0.000 1.307 132 M HN -0.160 8.065 8.290 -0.107 0.000 0.409 133 E N -4.319 115.863 120.200 -0.031 0.000 2.216 133 E HA -0.228 4.132 4.350 0.017 0.000 0.192 133 E C 2.530 179.144 176.600 0.022 0.000 0.988 133 E CA 2.796 59.197 56.400 0.002 0.000 0.834 133 E CB -0.235 29.462 29.700 -0.005 0.000 0.772 133 E HN -0.413 7.917 8.360 -0.050 0.000 0.479 134 R N 0.038 120.546 120.500 0.014 0.000 2.115 134 R HA -0.249 4.102 4.340 0.019 0.000 0.230 134 R C 2.772 179.102 176.300 0.050 0.000 1.111 134 R CA 3.134 59.248 56.100 0.023 0.000 0.976 134 R CB -0.081 30.225 30.300 0.011 0.000 0.870 134 R HN -0.650 7.619 8.270 -0.002 0.000 0.445 135 V N 0.465 120.423 119.914 0.074 0.000 2.594 135 V HA -0.322 3.870 4.120 0.119 0.000 0.253 135 V C 0.675 176.919 176.094 0.250 0.000 1.069 135 V CA 3.723 66.112 62.300 0.148 0.000 1.082 135 V CB 0.019 31.919 31.823 0.128 0.000 0.680 135 V HN -0.206 8.013 8.190 0.048 0.000 0.469 136 L N -7.206 114.137 121.223 0.200 0.000 2.858 136 L HA 0.352 4.725 4.340 0.056 0.000 0.251 136 L C -0.567 176.319 176.870 0.027 0.000 1.149 136 L CA -0.680 54.243 54.840 0.138 0.000 0.955 136 L CB 0.124 42.323 42.059 0.233 0.000 1.289 136 L HN -0.821 7.350 8.230 0.140 0.143 0.542 137 N N -1.634 117.084 118.700 0.029 0.000 2.699 137 N HA -0.298 4.448 4.740 0.010 0.000 0.257 137 N C -1.469 174.044 175.510 0.005 0.000 1.077 137 N CA 1.447 54.501 53.050 0.006 0.000 0.702 137 N CB -1.044 37.435 38.487 -0.013 0.000 0.886 137 N HN -0.394 7.824 8.380 0.048 0.191 0.549 138 V N -7.308 112.615 119.914 0.014 0.000 3.114 138 V HA 0.225 4.461 4.120 0.006 -0.112 0.308 138 V C -2.294 173.805 176.094 0.010 0.000 1.168 138 V CA -1.905 60.402 62.300 0.011 0.000 1.015 138 V CB 3.516 35.349 31.823 0.017 0.000 1.050 138 V HN -0.158 8.044 8.190 0.020 0.000 0.433 139 K N 0.429 120.833 120.400 0.008 0.000 2.371 139 K HA 0.371 4.695 4.320 0.006 0.000 0.251 139 K C -0.979 175.627 176.600 0.009 0.000 0.934 139 K CA -2.334 53.957 56.287 0.007 0.000 0.798 139 K CB 3.686 36.189 32.500 0.006 0.000 1.204 139 K HN 0.551 8.695 8.250 0.007 0.110 0.427 140 L N 0.333 121.562 121.223 0.010 0.000 3.073 140 L HA 0.172 4.521 4.340 0.015 0.000 0.242 140 L C -1.103 175.776 176.870 0.015 0.000 1.317 140 L CA -0.521 54.328 54.840 0.015 0.000 1.081 140 L CB -0.267 41.803 42.059 0.019 0.000 1.456 140 L HN 0.667 8.903 8.230 0.009 0.000 0.525 141 R N -0.357 120.151 120.500 0.012 0.000 2.604 141 R HA 0.164 4.512 4.340 0.013 0.000 0.281 141 R C -0.097 176.208 176.300 0.009 0.000 1.020 141 R CA -0.454 55.653 56.100 0.011 0.000 0.899 141 R CB 2.805 33.111 30.300 0.011 0.000 1.205 141 R HN -0.306 7.884 8.270 0.010 0.086 0.450 142 G N 3.331 112.136 108.800 0.009 0.000 2.418 142 G HA2 -0.202 3.762 3.960 0.007 0.000 0.206 142 G HA3 -0.202 3.762 3.960 0.006 0.000 0.206 142 G C -1.384 173.521 174.900 0.007 0.000 1.202 142 G CA -0.172 44.933 45.100 0.007 0.000 1.061 142 G HN 0.469 8.764 8.290 0.010 0.000 0.563 143 A N 1.166 123.990 122.820 0.006 0.000 2.035 143 A HA 0.085 4.409 4.320 0.006 0.000 0.208 143 A C 0.727 178.314 177.584 0.005 0.000 1.206 143 A CA 0.630 52.670 52.037 0.005 0.000 0.773 143 A CB 0.511 19.513 19.000 0.004 0.000 0.878 143 A HN 0.236 8.389 8.150 0.005 0.000 0.469 144 N N 0.677 119.380 118.700 0.005 0.000 3.259 144 N HA 0.083 4.825 4.740 0.004 0.000 0.308 144 N C -1.765 173.748 175.510 0.006 0.000 1.334 144 N CA -1.150 51.903 53.050 0.004 0.000 1.202 144 N CB -1.249 37.239 38.487 0.003 0.000 1.485 144 N HN 0.029 8.412 8.380 0.005 0.000 0.549 145 I N 0.059 120.633 120.570 0.008 0.000 2.618 145 I HA -0.406 3.913 4.170 0.010 -0.143 0.284 145 I C 1.640 177.763 176.117 0.011 0.000 1.146 145 I CA 0.779 62.085 61.300 0.010 0.000 1.425 145 I CB -1.428 36.579 38.000 0.012 0.000 1.383 145 I HN -0.317 7.812 8.210 0.007 0.086 0.562 146 G N 5.564 114.372 108.800 0.012 0.000 2.176 146 G HA2 -0.316 3.653 3.960 0.016 0.000 0.253 146 G HA3 -0.316 3.652 3.960 0.014 0.000 0.253 146 G C -1.632 173.274 174.900 0.010 0.000 0.979 146 G CA 0.393 45.501 45.100 0.013 0.000 0.641 146 G HN 0.467 8.764 8.290 0.012 0.000 0.530 147 A N 0.358 123.182 122.820 0.007 0.000 2.350 147 A HA 0.502 4.823 4.320 0.001 0.000 0.318 147 A C -2.720 174.865 177.584 0.002 0.000 1.132 147 A CA -2.824 49.215 52.037 0.003 0.000 0.811 147 A CB 1.187 20.187 19.000 0.001 0.000 1.313 147 A HN -0.576 7.493 8.150 0.007 0.086 0.454 148 P HA -0.066 4.382 4.420 0.000 -0.029 0.270 148 P C -1.444 175.855 177.300 -0.001 0.000 1.242 148 P CA 0.106 63.205 63.100 -0.002 0.000 0.768 148 P CB -0.325 31.371 31.700 -0.006 0.000 0.820 149 R N 5.200 125.701 120.500 0.001 0.000 2.576 149 R HA 0.078 4.419 4.340 0.000 0.000 0.283 149 R C -0.839 175.462 176.300 0.002 0.000 1.493 149 R CA -0.903 55.198 56.100 0.001 0.000 1.170 149 R CB 1.206 31.508 30.300 0.003 0.000 1.189 149 R HN -0.059 8.212 8.270 0.002 0.000 0.542 150 L N 0.253 121.476 121.223 0.001 0.000 4.232 150 L HA -0.352 4.151 4.340 0.000 -0.163 0.415 150 L C -0.861 176.010 176.870 0.001 0.000 1.168 150 L CA 0.826 55.666 54.840 0.001 0.000 0.966 150 L CB -2.370 39.690 42.059 0.002 0.000 2.052 150 L HN 0.492 8.722 8.230 -0.000 0.000 0.887 151 G N -1.492 107.309 108.800 0.001 0.000 2.658 151 G HA2 0.133 4.094 3.960 0.002 0.000 0.217 151 G HA3 0.133 4.094 3.960 0.002 0.000 0.217 151 G C -0.854 174.047 174.900 0.002 0.000 1.319 151 G CA 0.581 45.682 45.100 0.002 0.000 0.885 151 G HN 0.187 8.438 8.290 0.001 0.039 0.553 152 P HA -0.088 4.333 4.420 0.002 0.000 0.217 152 P C -0.979 176.321 177.300 -0.001 0.000 1.150 152 P CA 1.006 64.106 63.100 0.000 0.000 0.832 152 P CB 0.221 31.919 31.700 -0.003 0.000 0.787 153 K N -2.263 118.137 120.400 -0.001 0.000 2.541 153 K HA 0.189 4.509 4.320 -0.001 0.000 0.250 153 K C -0.623 175.976 176.600 -0.001 0.000 0.950 153 K CA -1.428 54.858 56.287 -0.001 0.000 0.805 153 K CB 1.739 34.237 32.500 -0.003 0.000 1.166 153 K HN -0.262 7.971 8.250 -0.002 0.016 0.430 154 K N 2.904 123.304 120.400 -0.000 0.000 3.192 154 K HA 0.043 4.364 4.320 0.000 0.000 0.269 154 K C -0.313 176.287 176.600 0.000 0.000 1.270 154 K CA -0.135 56.152 56.287 0.000 0.000 1.249 154 K CB -1.490 31.011 32.500 0.001 0.000 1.528 154 K HN 0.344 8.594 8.250 0.000 0.000 0.360 155 K N 0.000 120.400 120.400 -0.001 0.000 2.780 155 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 155 K CA 0.000 56.287 56.287 -0.001 0.000 0.838 155 K CB 0.000 32.499 32.500 -0.001 0.000 1.064 155 K HN 0.000 8.151 8.250 -0.001 0.098 0.543