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 1dif_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK AIGTVLVGPT PVNIIGRNLL TQIGCTLNF 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 4.434 4.420 0.024 0.000 0.216 1 P C 0.000 177.300 177.300 -0.000 0.000 1.155 1 P CA 0.000 63.107 63.100 0.012 0.000 0.800 1 P CB 0.000 31.709 31.700 0.014 0.000 0.726 2 Q N 0.598 120.403 119.800 0.008 0.000 2.353 2 Q HA 0.373 4.710 4.340 -0.005 0.000 0.268 2 Q C -0.747 175.258 176.000 0.008 0.000 1.045 2 Q CA -0.068 55.738 55.803 0.005 0.000 0.811 2 Q CB 1.667 30.413 28.738 0.015 0.000 1.305 2 Q HN -0.005 8.275 8.270 0.015 0.000 0.447 3 I N 6.378 126.946 120.570 -0.002 0.000 2.436 3 I HA 0.191 4.372 4.170 0.018 0.000 0.289 3 I C -0.216 175.890 176.117 -0.017 0.000 1.010 3 I CA -0.268 61.032 61.300 0.000 0.000 1.098 3 I CB 0.625 38.619 38.000 -0.009 0.000 1.266 3 I HN 0.192 8.395 8.210 -0.011 0.000 0.434 4 T N 4.528 119.080 114.554 -0.002 0.000 2.816 4 T HA 0.088 4.358 4.350 -0.133 0.000 0.282 4 T C -0.778 173.847 174.700 -0.125 0.000 0.993 4 T CA -1.006 61.045 62.100 -0.081 0.000 0.994 4 T CB 1.284 70.169 68.868 0.028 0.000 1.025 4 T HN 0.141 8.405 8.240 0.041 0.000 0.529 5 L N -1.331 119.709 121.223 -0.305 0.000 3.066 5 L HA 0.369 4.651 4.340 -0.097 0.000 0.265 5 L C 0.529 177.291 176.870 -0.180 0.000 1.232 5 L CA -0.780 53.934 54.840 -0.210 0.000 1.031 5 L CB 0.102 42.031 42.059 -0.217 0.000 1.379 5 L HN 0.086 7.996 8.230 -0.533 0.000 0.563 6 W N -1.276 120.017 121.300 -0.011 0.000 2.374 6 W HA -0.219 4.433 4.660 -0.014 0.000 0.288 6 W C 0.649 177.161 176.519 -0.011 0.000 1.218 6 W CA 0.866 58.204 57.345 -0.012 0.000 1.245 6 W CB -0.067 29.387 29.460 -0.009 0.000 1.126 6 W HN -0.318 7.683 8.180 -0.190 0.065 0.545 7 Q N -2.580 117.350 119.800 0.218 0.000 2.378 7 Q HA 0.341 4.747 4.340 0.110 0.000 0.276 7 Q C -1.154 174.882 176.000 0.060 0.000 1.083 7 Q CA -1.502 54.373 55.803 0.120 0.000 0.856 7 Q CB 2.424 31.226 28.738 0.108 0.000 1.383 7 Q HN -0.568 7.813 8.270 0.208 0.014 0.458 8 R N 0.485 121.007 120.500 0.038 0.000 2.570 8 R HA -0.072 4.271 4.340 0.006 0.000 0.277 8 R C -1.115 175.192 176.300 0.012 0.000 1.039 8 R CA -0.751 55.358 56.100 0.015 0.000 1.065 8 R CB -0.647 29.658 30.300 0.009 0.000 0.964 8 R HN 0.317 8.611 8.270 0.041 0.000 0.428 9 P HA 0.074 4.497 4.420 0.004 0.000 0.235 9 P C -2.194 175.104 177.300 -0.002 0.000 1.765 9 P CA -0.317 62.782 63.100 -0.003 0.000 1.034 9 P CB -1.433 30.258 31.700 -0.015 0.000 1.984 10 L N 2.236 123.461 121.223 0.004 0.000 2.276 10 L HA 0.661 5.234 4.340 -0.002 -0.233 0.286 10 L C 0.518 177.390 176.870 0.004 0.000 1.061 10 L CA -0.485 54.356 54.840 0.002 0.000 0.807 10 L CB 1.160 43.222 42.059 0.005 0.000 1.177 10 L HN -0.101 8.078 8.230 0.010 0.057 0.429 11 V N -1.820 118.095 119.914 0.001 0.000 3.158 11 V HA 0.527 4.650 4.120 0.006 0.000 0.311 11 V C -1.534 174.562 176.094 0.004 0.000 1.181 11 V CA -3.370 58.931 62.300 0.003 0.000 1.054 11 V CB 3.015 34.837 31.823 -0.002 0.000 1.085 11 V HN 0.957 9.146 8.190 -0.002 0.000 0.446 12 T N 3.294 117.853 114.554 0.007 0.000 2.856 12 T HA 0.726 5.296 4.350 0.004 -0.218 0.292 12 T C 0.028 174.733 174.700 0.009 0.000 0.980 12 T CA 0.896 63.000 62.100 0.007 0.000 1.091 12 T CB 0.451 69.324 68.868 0.009 0.000 0.936 12 T HN 0.365 8.611 8.240 0.010 0.000 0.503 13 I N -0.587 119.986 120.570 0.006 0.000 3.067 13 I HA 1.098 5.462 4.170 0.014 -0.185 0.312 13 I C -1.594 174.525 176.117 0.004 0.000 1.073 13 I CA -3.006 58.298 61.300 0.007 0.000 1.016 13 I CB 4.144 42.145 38.000 0.002 0.000 1.227 13 I HN 0.864 8.964 8.210 0.002 0.112 0.456 14 K N 0.199 120.602 120.400 0.005 0.000 2.426 14 K HA 0.903 5.471 4.320 -0.004 -0.251 0.254 14 K C -1.560 175.037 176.600 -0.005 0.000 0.936 14 K CA -1.360 54.927 56.287 -0.001 0.000 0.801 14 K CB 3.288 35.790 32.500 0.003 0.000 1.139 14 K HN -0.027 8.229 8.250 0.010 0.000 0.424 15 I N 3.060 123.621 120.570 -0.014 0.000 2.722 15 I HA 0.492 4.650 4.170 -0.019 0.000 0.295 15 I C -0.625 175.475 176.117 -0.029 0.000 1.161 15 I CA -1.784 59.501 61.300 -0.024 0.000 1.032 15 I CB 3.873 41.853 38.000 -0.033 0.000 1.244 15 I HN -0.141 8.060 8.210 -0.016 0.000 0.421 16 G N 7.854 116.634 108.800 -0.032 0.000 2.320 16 G HA2 -0.478 3.466 3.960 -0.027 0.000 0.291 16 G HA3 -0.478 3.459 3.960 -0.038 0.000 0.291 16 G C 0.160 175.049 174.900 -0.019 0.000 0.994 16 G CA 1.446 46.529 45.100 -0.029 0.000 0.760 16 G HN 1.040 9.311 8.290 -0.033 0.000 0.514 17 G N -3.570 105.222 108.800 -0.014 0.000 2.157 17 G HA2 -0.441 3.515 3.960 -0.007 0.000 0.248 17 G HA3 -0.441 3.514 3.960 -0.009 0.000 0.248 17 G C -0.619 174.275 174.900 -0.009 0.000 0.979 17 G CA -0.134 44.960 45.100 -0.009 0.000 0.650 17 G HN 0.224 8.451 8.290 -0.013 0.055 0.529 18 Q N -1.552 118.240 119.800 -0.012 0.000 2.306 18 Q HA 0.385 4.720 4.340 -0.009 0.000 0.265 18 Q C -1.065 174.929 176.000 -0.010 0.000 1.022 18 Q CA -2.018 53.779 55.803 -0.011 0.000 0.853 18 Q CB 2.213 30.942 28.738 -0.016 0.000 1.327 18 Q HN -0.344 7.865 8.270 -0.015 0.052 0.449 19 L N 2.034 123.253 121.223 -0.007 0.000 2.349 19 L HA 0.676 5.234 4.340 -0.003 -0.220 0.275 19 L C 0.537 177.403 176.870 -0.007 0.000 1.115 19 L CA -0.677 54.160 54.840 -0.004 0.000 0.820 19 L CB -0.582 41.476 42.059 -0.001 0.000 1.135 19 L HN 0.444 8.670 8.230 -0.006 0.000 0.445 20 K N 1.452 121.848 120.400 -0.007 0.000 2.466 20 K HA 0.437 4.752 4.320 -0.008 0.000 0.260 20 K C -2.338 174.259 176.600 -0.005 0.000 1.011 20 K CA -2.130 54.152 56.287 -0.008 0.000 0.871 20 K CB 3.594 36.086 32.500 -0.013 0.000 1.404 20 K HN 0.507 8.754 8.250 -0.004 0.000 0.450 21 E N 0.157 120.354 120.200 -0.005 0.000 2.202 21 E HA 0.862 5.431 4.350 -0.001 -0.220 0.272 21 E C -1.880 174.716 176.600 -0.005 0.000 0.951 21 E CA -1.876 54.522 56.400 -0.003 0.000 0.813 21 E CB 2.714 32.413 29.700 -0.002 0.000 1.151 21 E HN 0.328 8.683 8.360 -0.007 0.000 0.398 22 A N 3.507 126.324 122.820 -0.004 0.000 2.604 22 A HA 0.378 4.800 4.320 -0.007 -0.106 0.295 22 A C -3.070 174.510 177.584 -0.007 0.000 1.067 22 A CA -0.843 51.190 52.037 -0.006 0.000 0.683 22 A CB 3.832 22.828 19.000 -0.007 0.000 1.281 22 A HN 0.806 8.954 8.150 -0.003 0.000 0.407 23 L N 1.591 122.809 121.223 -0.008 0.000 2.276 23 L HA 0.526 5.053 4.340 -0.008 -0.192 0.286 23 L C -1.408 175.454 176.870 -0.013 0.000 1.061 23 L CA -1.543 53.291 54.840 -0.010 0.000 0.807 23 L CB 2.569 44.622 42.059 -0.011 0.000 1.177 23 L HN 0.380 8.604 8.230 -0.009 0.000 0.429 24 L N 6.925 128.139 121.223 -0.015 0.000 2.315 24 L HA 0.130 4.460 4.340 -0.018 0.000 0.283 24 L C -0.769 176.089 176.870 -0.019 0.000 1.089 24 L CA 0.168 54.996 54.840 -0.019 0.000 0.833 24 L CB -0.396 41.648 42.059 -0.024 0.000 1.170 24 L HN 0.576 8.798 8.230 -0.014 0.000 0.442 25 D N 5.124 125.514 120.400 -0.017 0.000 2.440 25 D HA 0.286 4.914 4.640 -0.021 0.000 0.252 25 D C 0.670 176.960 176.300 -0.016 0.000 1.180 25 D CA -1.378 52.612 54.000 -0.018 0.000 0.894 25 D CB 1.585 42.375 40.800 -0.017 0.000 1.111 25 D HN 0.185 8.546 8.370 -0.016 0.000 0.544 26 T N 3.620 118.165 114.554 -0.016 0.000 3.072 26 T HA -0.140 4.205 4.350 -0.009 0.000 0.266 26 T C 0.751 175.444 174.700 -0.011 0.000 1.127 26 T CA 1.490 63.584 62.100 -0.011 0.000 1.107 26 T CB -0.242 68.622 68.868 -0.006 0.000 0.910 26 T HN 0.526 8.754 8.240 -0.019 0.000 0.513 27 G N 0.430 109.220 108.800 -0.016 0.000 2.880 27 G HA2 0.040 3.992 3.960 -0.014 0.000 0.209 27 G HA3 0.040 3.987 3.960 -0.022 0.000 0.209 27 G C -1.409 173.480 174.900 -0.018 0.000 1.157 27 G CA -0.350 44.739 45.100 -0.018 0.000 0.779 27 G HN -0.360 8.121 8.290 -0.019 -0.202 0.539 28 A N 0.980 123.790 122.820 -0.016 0.000 2.274 28 A HA 0.121 4.428 4.320 -0.022 0.000 0.309 28 A C -1.068 176.512 177.584 -0.008 0.000 1.226 28 A CA -1.208 50.820 52.037 -0.016 0.000 0.853 28 A CB 1.381 20.372 19.000 -0.015 0.000 1.146 28 A HN -0.758 7.331 8.150 -0.014 0.053 0.518 29 D N 3.177 123.574 120.400 -0.005 0.000 2.178 29 D HA -0.193 4.449 4.640 0.003 0.000 0.202 29 D C -0.442 175.863 176.300 0.008 0.000 0.974 29 D CA 2.192 56.194 54.000 0.003 0.000 0.841 29 D CB 0.251 41.056 40.800 0.008 0.000 0.953 29 D HN 0.517 8.880 8.370 -0.010 0.000 0.478 30 D N -3.768 116.637 120.400 0.008 0.000 2.374 30 D HA 0.170 4.823 4.640 0.021 0.000 0.239 30 D C -0.414 175.893 176.300 0.012 0.000 0.991 30 D CA -0.873 53.137 54.000 0.016 0.000 0.960 30 D CB 3.014 43.827 40.800 0.021 0.000 1.284 30 D HN -0.562 7.761 8.370 0.002 0.049 0.512 31 T N 3.222 117.788 114.554 0.019 0.000 2.795 31 T HA 0.397 4.909 4.350 0.008 -0.157 0.282 31 T C -1.113 173.599 174.700 0.020 0.000 0.980 31 T CA 0.439 62.548 62.100 0.016 0.000 1.012 31 T CB 1.187 70.066 68.868 0.019 0.000 0.936 31 T HN 0.523 8.780 8.240 0.028 0.000 0.457 32 V N 7.494 127.414 119.914 0.010 0.000 2.482 32 V HA 0.780 5.142 4.120 0.022 -0.229 0.295 32 V C -2.271 173.824 176.094 0.001 0.000 1.026 32 V CA -1.313 60.993 62.300 0.010 0.000 0.856 32 V CB 1.949 33.773 31.823 0.002 0.000 1.001 32 V HN 0.979 9.064 8.190 0.004 0.108 0.424 33 L N 7.278 128.501 121.223 0.001 0.000 2.330 33 L HA 0.607 5.083 4.340 -0.014 -0.144 0.271 33 L C -0.920 175.939 176.870 -0.018 0.000 1.013 33 L CA -2.365 52.467 54.840 -0.013 0.000 0.816 33 L CB 3.604 45.648 42.059 -0.024 0.000 1.287 33 L HN 1.254 9.377 8.230 0.011 0.113 0.435 34 E N 1.120 121.306 120.200 -0.023 0.000 2.459 34 E HA -0.194 4.254 4.350 -0.022 -0.111 0.264 34 E C -0.312 176.267 176.600 -0.035 0.000 1.055 34 E CA 0.183 56.568 56.400 -0.026 0.000 0.957 34 E CB 0.454 30.139 29.700 -0.025 0.000 0.952 34 E HN 0.555 9.329 8.360 -0.022 -0.427 0.448 35 E N 3.251 123.429 120.200 -0.035 0.000 2.558 35 E HA -0.280 4.040 4.350 -0.049 0.000 0.255 35 E C -1.460 175.108 176.600 -0.053 0.000 0.968 35 E CA 1.416 57.789 56.400 -0.045 0.000 0.939 35 E CB 0.102 29.778 29.700 -0.041 0.000 0.921 35 E HN 0.017 8.359 8.360 -0.030 0.000 0.477 36 M N 1.023 120.580 119.600 -0.071 0.000 2.534 36 M HA 0.223 4.667 4.480 -0.060 0.000 0.280 36 M C -2.165 174.077 176.300 -0.096 0.000 1.217 36 M CA -1.212 54.040 55.300 -0.080 0.000 0.893 36 M CB 3.026 35.572 32.600 -0.090 0.000 1.730 36 M HN -0.694 7.550 8.290 -0.077 0.000 0.483 37 S N 1.821 117.476 115.700 -0.074 0.000 2.416 37 S HA 0.139 4.585 4.470 -0.040 0.000 0.287 37 S C -0.243 174.295 174.600 -0.104 0.000 1.139 37 S CA -0.221 57.945 58.200 -0.056 0.000 1.058 37 S CB -0.005 63.186 63.200 -0.014 0.000 0.967 37 S HN 0.070 8.344 8.310 -0.060 0.000 0.495 38 L N 7.357 128.463 121.223 -0.196 0.000 2.334 38 L HA 0.498 4.739 4.340 -0.165 0.000 0.275 38 L C -1.626 175.239 176.870 -0.009 0.000 1.036 38 L CA -3.095 51.598 54.840 -0.245 0.000 0.807 38 L CB 0.711 42.361 42.059 -0.681 0.000 1.231 38 L HN -0.083 8.038 8.230 -0.182 0.000 0.438 39 P HA 0.062 4.569 4.420 0.146 0.000 0.274 39 P C -0.543 176.871 177.300 0.191 0.000 1.231 39 P CA 0.076 63.243 63.100 0.112 0.000 0.790 39 P CB 0.243 31.981 31.700 0.063 0.000 0.951 40 G N -1.086 107.860 108.800 0.244 0.000 2.465 40 G HA2 -0.231 3.842 3.960 0.187 0.000 0.681 40 G HA3 -0.231 3.949 3.960 0.365 0.000 0.681 40 G C -2.433 172.683 174.900 0.360 0.000 1.340 40 G CA -0.872 44.404 45.100 0.294 0.000 0.884 40 G HN -0.173 8.247 8.290 0.218 0.000 0.650 41 R N 0.133 120.734 120.500 0.169 0.000 2.607 41 R HA 0.211 4.608 4.340 0.095 0.000 0.261 41 R C -1.385 174.874 176.300 -0.070 0.000 1.051 41 R CA -0.955 55.139 56.100 -0.010 0.000 1.110 41 R CB 1.658 31.842 30.300 -0.193 0.000 1.158 41 R HN 0.150 8.497 8.270 0.128 0.000 0.543 42 W N -2.176 118.949 121.300 -0.292 0.000 3.038 42 W HA 0.686 5.196 4.660 -0.482 -0.139 0.347 42 W C -1.633 174.733 176.519 -0.255 0.000 1.219 42 W CA -2.394 54.658 57.345 -0.487 0.000 1.142 42 W CB 2.278 31.183 29.460 -0.926 0.000 1.484 42 W HN -0.049 7.544 8.180 -0.979 0.000 0.586 43 K N -1.223 119.243 120.400 0.111 0.000 2.371 43 K HA 0.551 4.791 4.320 -0.132 0.000 0.251 43 K C -2.197 174.595 176.600 0.320 0.000 0.934 43 K CA -3.299 53.026 56.287 0.063 0.000 0.798 43 K CB 1.493 33.998 32.500 0.008 0.000 1.204 43 K HN -0.090 8.252 8.250 0.153 0.000 0.427 44 P HA 0.228 4.988 4.420 0.339 -0.136 0.271 44 P C -0.629 176.756 177.300 0.141 0.000 1.218 44 P CA -0.581 62.693 63.100 0.289 0.000 0.780 44 P CB 0.779 32.633 31.700 0.257 0.000 0.901 45 K N 1.732 122.199 120.400 0.112 0.000 2.551 45 K HA 0.245 4.611 4.320 0.077 0.000 0.269 45 K C -1.971 174.684 176.600 0.092 0.000 0.949 45 K CA -0.643 55.697 56.287 0.088 0.000 0.849 45 K CB 3.776 36.326 32.500 0.083 0.000 1.411 45 K HN 0.257 8.572 8.250 0.107 0.000 0.432 46 M N 2.833 122.496 119.600 0.106 0.000 2.268 46 M HA 0.694 5.438 4.480 0.150 -0.174 0.344 46 M C -0.121 176.332 176.300 0.255 0.000 1.106 46 M CA -1.269 54.132 55.300 0.167 0.000 1.010 46 M CB 0.837 33.516 32.600 0.133 0.000 1.649 46 M HN 0.164 8.511 8.290 0.096 0.000 0.443 47 I N -2.393 118.314 120.570 0.228 0.000 2.603 47 I HA 0.532 4.802 4.170 0.166 0.000 0.300 47 I C -1.989 174.069 176.117 -0.097 0.000 1.017 47 I CA -2.237 59.136 61.300 0.123 0.000 1.098 47 I CB 3.078 41.100 38.000 0.037 0.000 1.279 47 I HN 0.859 9.185 8.210 0.193 0.000 0.437 48 G N 0.950 109.474 108.800 -0.460 0.000 2.537 48 G HA2 0.779 4.214 3.960 -1.193 0.000 0.323 48 G HA3 0.779 3.723 3.960 -1.694 0.000 0.323 48 G C -1.345 173.267 174.900 -0.480 0.000 1.207 48 G CA -1.440 43.039 45.100 -1.035 0.000 0.976 48 G HN 0.199 8.341 8.290 -0.246 0.000 0.487 49 G N -1.612 106.934 108.800 -0.422 0.000 2.650 49 G HA2 0.377 4.225 3.960 -0.187 0.000 0.310 49 G HA3 0.377 4.235 3.960 -0.170 0.000 0.310 49 G C 0.741 175.531 174.900 -0.184 0.000 1.270 49 G CA -0.254 44.712 45.100 -0.223 0.000 0.810 49 G HN -0.417 7.558 8.290 -0.526 0.000 0.493 50 I N 0.161 120.663 120.570 -0.112 0.000 2.118 50 I HA -0.204 3.921 4.170 -0.074 0.000 0.241 50 I C 1.360 177.436 176.117 -0.068 0.000 1.070 50 I CA 2.765 64.018 61.300 -0.077 0.000 1.327 50 I CB -0.216 37.752 38.000 -0.053 0.000 1.034 50 I HN 0.249 8.401 8.210 -0.097 0.000 0.405 51 G N -3.031 105.730 108.800 -0.066 0.000 3.233 51 G HA2 0.023 3.971 3.960 -0.020 0.000 0.234 51 G HA3 0.023 3.969 3.960 -0.024 0.000 0.234 51 G C -0.902 173.986 174.900 -0.020 0.000 1.137 51 G CA -0.359 44.720 45.100 -0.034 0.000 0.763 51 G HN 0.163 8.406 8.290 -0.077 0.000 0.549 52 G N -0.939 107.819 108.800 -0.069 0.000 2.302 52 G HA2 -0.186 3.853 3.960 0.132 0.000 0.276 52 G HA3 -0.186 3.827 3.960 0.089 0.000 0.276 52 G C -3.055 171.771 174.900 -0.124 0.000 1.316 52 G CA -0.477 44.636 45.100 0.020 0.000 0.988 52 G HN -0.720 7.478 8.290 -0.153 0.000 0.479 53 F N -0.884 119.068 119.950 0.003 0.000 2.507 53 F HA 0.959 5.679 4.527 0.004 -0.191 0.327 53 F C 0.552 176.354 175.800 0.003 0.000 1.068 53 F CA -1.610 56.392 58.000 0.004 0.000 0.965 53 F CB 3.032 42.035 39.000 0.006 0.000 1.192 53 F HN -0.106 8.434 8.300 0.401 0.000 0.476 54 I N -3.134 117.527 120.570 0.153 0.000 3.108 54 I HA 0.571 4.803 4.170 0.103 0.000 0.312 54 I C -1.757 174.427 176.117 0.111 0.000 1.095 54 I CA -1.795 59.567 61.300 0.103 0.000 1.000 54 I CB 3.365 41.391 38.000 0.043 0.000 1.229 54 I HN 0.930 9.219 8.210 0.132 0.000 0.454 55 K N 1.366 121.808 120.400 0.070 0.000 2.143 55 K HA 0.687 5.216 4.320 0.076 -0.163 0.272 55 K C -0.062 176.553 176.600 0.024 0.000 1.001 55 K CA -0.516 55.803 56.287 0.055 0.000 0.915 55 K CB 1.112 33.635 32.500 0.038 0.000 1.047 55 K HN 0.084 8.366 8.250 0.054 0.000 0.458 56 V N -2.498 117.430 119.914 0.023 0.000 3.160 56 V HA 0.721 4.920 4.120 -0.035 -0.101 0.310 56 V C -1.863 174.211 176.094 -0.034 0.000 1.181 56 V CA -3.358 58.938 62.300 -0.006 0.000 1.047 56 V CB 3.647 35.485 31.823 0.025 0.000 1.068 56 V HN 0.735 8.953 8.190 0.047 0.000 0.441 57 R N -1.691 118.749 120.500 -0.100 0.000 2.393 57 R HA 0.436 4.902 4.340 -0.025 -0.141 0.310 57 R C -1.176 175.107 176.300 -0.028 0.000 0.968 57 R CA -1.613 54.385 56.100 -0.171 0.000 0.867 57 R CB 2.148 32.043 30.300 -0.675 0.000 1.124 57 R HN 0.555 8.783 8.270 -0.071 0.000 0.450 58 Q N 5.056 124.865 119.800 0.015 0.000 2.303 58 Q HA 0.394 4.953 4.340 0.128 -0.143 0.257 58 Q C -1.430 174.560 176.000 -0.017 0.000 0.941 58 Q CA -0.945 54.894 55.803 0.061 0.000 0.931 58 Q CB 2.281 31.063 28.738 0.073 0.000 1.215 58 Q HN 0.792 9.011 8.270 0.104 0.114 0.437 59 Y N 6.865 127.234 120.300 0.115 0.000 2.409 59 Y HA 0.274 4.918 4.550 0.157 0.000 0.339 59 Y C -0.860 175.086 175.900 0.077 0.000 1.033 59 Y CA -0.694 57.475 58.100 0.116 0.000 1.094 59 Y CB 2.629 41.143 38.460 0.090 0.000 1.210 59 Y HN 1.029 9.537 8.280 0.381 0.000 0.456 60 D N 0.215 120.742 120.400 0.212 0.000 2.326 60 D HA 0.279 4.990 4.640 0.118 0.000 0.248 60 D C -0.263 176.108 176.300 0.119 0.000 1.001 60 D CA -0.793 53.285 54.000 0.130 0.000 0.961 60 D CB 2.211 43.061 40.800 0.083 0.000 1.183 60 D HN 0.301 8.808 8.370 0.229 0.000 0.502 61 Q N -4.486 115.363 119.800 0.082 0.000 2.468 61 Q HA -0.435 3.935 4.340 0.051 0.000 0.289 61 Q C -0.799 175.237 176.000 0.060 0.000 1.299 61 Q CA 0.785 56.626 55.803 0.063 0.000 0.838 61 Q CB -1.834 26.938 28.738 0.057 0.000 1.195 61 Q HN 0.452 8.765 8.270 0.072 0.000 0.456 62 I N -0.749 119.857 120.570 0.060 0.000 2.428 62 I HA 0.004 4.191 4.170 0.029 0.000 0.289 62 I C -0.530 175.602 176.117 0.024 0.000 1.019 62 I CA -2.684 58.637 61.300 0.035 0.000 1.351 62 I CB -0.344 37.670 38.000 0.024 0.000 1.412 62 I HN 0.267 8.409 8.210 0.068 0.109 0.513 63 L N 8.309 129.540 121.223 0.014 0.000 2.292 63 L HA 0.674 5.224 4.340 0.019 -0.199 0.284 63 L C -1.402 175.472 176.870 0.007 0.000 1.065 63 L CA -0.357 54.491 54.840 0.013 0.000 0.806 63 L CB 1.252 43.318 42.059 0.011 0.000 1.175 63 L HN 0.348 8.584 8.230 0.009 0.000 0.431 64 I N 5.508 126.085 120.570 0.013 0.000 2.957 64 I HA 0.657 4.996 4.170 0.004 -0.167 0.310 64 I C -1.286 174.844 176.117 0.022 0.000 1.063 64 I CA -1.930 59.377 61.300 0.011 0.000 1.033 64 I CB 4.355 42.361 38.000 0.010 0.000 1.230 64 I HN 0.769 8.991 8.210 0.019 0.000 0.447 65 E N 1.221 121.435 120.200 0.023 0.000 2.218 65 E HA 0.612 5.197 4.350 0.053 -0.203 0.263 65 E C -0.954 175.673 176.600 0.046 0.000 0.879 65 E CA -1.406 55.018 56.400 0.040 0.000 0.762 65 E CB 2.680 32.399 29.700 0.032 0.000 1.166 65 E HN -0.006 8.363 8.360 0.015 0.000 0.415 66 I N 2.962 123.572 120.570 0.066 0.000 2.307 66 I HA 0.174 4.361 4.170 0.029 0.000 0.289 66 I C 0.510 176.677 176.117 0.083 0.000 1.021 66 I CA -0.645 60.682 61.300 0.046 0.000 1.224 66 I CB 0.624 38.632 38.000 0.013 0.000 1.376 66 I HN 1.000 9.167 8.210 0.093 0.099 0.470 67 C N 9.418 128.760 119.300 0.070 0.000 4.165 67 C HA -0.310 4.192 4.460 0.069 0.000 0.299 67 C C 0.904 176.016 174.990 0.202 0.000 1.445 67 C CA 1.197 60.276 59.018 0.101 0.000 2.029 67 C CB -3.256 24.524 27.740 0.066 0.000 1.288 67 C HN 0.707 8.964 8.230 0.044 0.000 0.752 68 G N -2.201 106.684 108.800 0.141 0.000 2.175 68 G HA2 -0.365 3.615 3.960 0.034 0.000 0.244 68 G HA3 -0.365 3.627 3.960 0.054 0.000 0.244 68 G C -0.711 174.207 174.900 0.031 0.000 0.982 68 G CA 0.066 45.216 45.100 0.083 0.000 0.641 68 G HN 0.218 8.558 8.290 0.094 0.007 0.527 69 H N 2.439 121.510 119.070 0.002 0.000 2.476 69 H HA 0.146 4.703 4.556 0.003 0.000 0.328 69 H C -1.047 174.282 175.328 0.002 0.000 1.073 69 H CA -0.961 55.088 56.048 0.002 0.000 1.229 69 H CB 1.610 31.374 29.762 0.003 0.000 1.432 69 H HN 0.267 8.577 8.280 0.355 0.183 0.477 70 K N 4.489 124.939 120.400 0.082 0.000 2.154 70 K HA 0.581 5.136 4.320 0.051 -0.205 0.264 70 K C -1.190 175.445 176.600 0.059 0.000 1.008 70 K CA -0.102 56.218 56.287 0.054 0.000 0.937 70 K CB 1.646 34.161 32.500 0.025 0.000 1.002 70 K HN 0.487 8.761 8.250 0.039 0.000 0.469 71 A N -0.002 122.844 122.820 0.043 0.000 2.594 71 A HA 0.601 5.041 4.320 0.037 -0.098 0.295 71 A C -2.534 175.068 177.584 0.029 0.000 1.071 71 A CA -1.217 50.842 52.037 0.037 0.000 0.685 71 A CB 4.055 23.076 19.000 0.036 0.000 1.285 71 A HN 0.371 8.542 8.150 0.036 0.000 0.405 72 I N -0.396 120.191 120.570 0.028 0.000 2.512 72 I HA 0.926 5.365 4.170 0.028 -0.252 0.287 72 I C -0.135 176.001 176.117 0.032 0.000 1.069 72 I CA -1.196 60.121 61.300 0.028 0.000 1.056 72 I CB 3.257 41.272 38.000 0.026 0.000 1.229 72 I HN 0.559 9.184 8.210 0.028 -0.398 0.429 73 G N 5.996 114.818 108.800 0.037 0.000 2.427 73 G HA2 0.184 4.168 3.960 0.041 0.000 0.306 73 G HA3 0.184 4.166 3.960 0.037 0.000 0.306 73 G C -2.927 172.007 174.900 0.056 0.000 1.280 73 G CA 0.579 45.704 45.100 0.042 0.000 0.837 73 G HN 0.611 8.820 8.290 0.038 0.104 0.482 74 T N 2.904 117.493 114.554 0.059 0.000 2.869 74 T HA 0.492 5.084 4.350 0.102 -0.181 0.295 74 T C -0.656 174.091 174.700 0.079 0.000 0.987 74 T CA 0.938 63.085 62.100 0.079 0.000 1.109 74 T CB 0.810 69.720 68.868 0.070 0.000 0.932 74 T HN 0.015 8.284 8.240 0.049 0.000 0.518 75 V N 4.095 124.077 119.914 0.113 0.000 2.735 75 V HA 0.292 4.582 4.120 0.070 -0.128 0.310 75 V C -2.030 174.156 176.094 0.153 0.000 1.061 75 V CA -1.725 60.636 62.300 0.101 0.000 0.913 75 V CB 3.292 35.156 31.823 0.069 0.000 1.005 75 V HN 0.583 8.868 8.190 0.158 0.000 0.428 76 L N 5.212 126.499 121.223 0.107 0.000 2.307 76 L HA 0.690 5.321 4.340 0.149 -0.201 0.284 76 L C -1.101 175.819 176.870 0.083 0.000 1.023 76 L CA -1.301 53.604 54.840 0.107 0.000 0.810 76 L CB 1.358 43.457 42.059 0.067 0.000 1.231 76 L HN 0.772 9.045 8.230 0.072 0.000 0.423 77 V N 2.682 122.655 119.914 0.099 0.000 2.495 77 V HA 0.980 5.348 4.120 0.018 -0.238 0.298 77 V C -0.373 175.720 176.094 -0.002 0.000 1.031 77 V CA -1.724 60.603 62.300 0.044 0.000 0.871 77 V CB 2.428 34.290 31.823 0.066 0.000 0.988 77 V HN 0.590 8.752 8.190 0.133 0.108 0.432 78 G N 4.254 113.043 108.800 -0.018 0.000 2.428 78 G HA2 0.303 4.356 3.960 -0.050 0.000 0.304 78 G HA3 0.303 4.250 3.960 -0.022 0.000 0.304 78 G C -3.364 171.522 174.900 -0.024 0.000 1.303 78 G CA 0.532 45.614 45.100 -0.030 0.000 0.825 78 G HN 0.403 8.684 8.290 -0.015 0.000 0.484 79 P HA 0.187 4.595 4.420 -0.020 0.000 0.226 79 P C -1.532 175.761 177.300 -0.013 0.000 1.783 79 P CA -0.759 62.331 63.100 -0.017 0.000 0.980 79 P CB -1.261 30.430 31.700 -0.015 0.000 1.967 80 T N 3.479 118.024 114.554 -0.014 0.000 2.910 80 T HA 0.178 4.520 4.350 -0.013 0.000 0.293 80 T C 0.024 174.716 174.700 -0.013 0.000 1.015 80 T CA -3.158 58.934 62.100 -0.013 0.000 1.094 80 T CB 1.142 70.002 68.868 -0.013 0.000 0.968 80 T HN -0.378 7.791 8.240 -0.015 0.061 0.521 81 P HA 0.010 4.423 4.420 -0.011 0.000 0.220 81 P C -1.020 176.273 177.300 -0.012 0.000 1.148 81 P CA 0.957 64.049 63.100 -0.012 0.000 0.803 81 P CB 0.213 31.906 31.700 -0.011 0.000 0.782 82 V N -1.252 118.654 119.914 -0.013 0.000 2.925 82 V HA 0.113 4.227 4.120 -0.011 0.000 0.311 82 V C -1.750 174.337 176.094 -0.012 0.000 1.104 82 V CA -2.185 60.108 62.300 -0.012 0.000 0.954 82 V CB 2.853 34.669 31.823 -0.012 0.000 1.022 82 V HN -0.658 7.488 8.190 -0.014 0.036 0.427 83 N N 3.938 122.631 118.700 -0.012 0.000 2.488 83 N HA 0.290 5.178 4.740 -0.012 -0.155 0.274 83 N C -0.889 174.615 175.510 -0.010 0.000 1.111 83 N CA 0.580 53.623 53.050 -0.011 0.000 0.974 83 N CB 0.919 39.399 38.487 -0.012 0.000 1.089 83 N HN 0.489 8.863 8.380 -0.011 0.000 0.465 84 I N 3.826 124.390 120.570 -0.009 0.000 2.418 84 I HA 0.316 4.613 4.170 -0.011 -0.133 0.287 84 I C -1.243 174.871 176.117 -0.006 0.000 1.008 84 I CA -0.802 60.492 61.300 -0.009 0.000 1.104 84 I CB 2.441 40.435 38.000 -0.011 0.000 1.264 84 I HN 1.088 9.183 8.210 -0.008 0.111 0.438 85 I N 7.492 128.058 120.570 -0.007 0.000 2.297 85 I HA 0.325 4.494 4.170 -0.001 0.000 0.291 85 I C -0.232 175.881 176.117 -0.006 0.000 1.033 85 I CA -2.879 58.418 61.300 -0.005 0.000 1.253 85 I CB -1.458 36.537 38.000 -0.007 0.000 1.396 85 I HN 0.636 8.840 8.210 -0.009 0.000 0.476 86 G N 5.040 113.838 108.800 -0.002 0.000 2.532 86 G HA2 0.519 4.661 3.960 -0.006 0.000 0.291 86 G HA3 0.519 4.717 3.960 -0.000 -0.238 0.291 86 G C 0.330 175.230 174.900 -0.001 0.000 1.349 86 G CA -1.557 43.541 45.100 -0.002 0.000 1.038 86 G HN 0.295 8.586 8.290 0.002 0.000 0.518 87 R N -0.936 119.564 120.500 0.000 0.000 2.152 87 R HA -0.370 3.969 4.340 -0.002 0.000 0.232 87 R C 2.147 178.450 176.300 0.005 0.000 1.117 87 R CA 4.236 60.337 56.100 0.001 0.000 0.981 87 R CB -0.144 30.157 30.300 0.002 0.000 0.870 87 R HN 0.339 8.609 8.270 -0.001 0.000 0.451 88 N N -0.432 118.273 118.700 0.009 0.000 2.149 88 N HA -0.247 4.501 4.740 0.014 0.000 0.188 88 N C 0.728 176.246 175.510 0.015 0.000 1.019 88 N CA 2.784 55.843 53.050 0.014 0.000 0.857 88 N CB -0.837 37.662 38.487 0.020 0.000 0.997 88 N HN -0.546 7.809 8.380 0.009 0.031 0.426 89 L N -2.360 118.870 121.223 0.012 0.000 2.408 89 L HA 0.116 4.467 4.340 0.017 0.000 0.215 89 L C 1.426 178.299 176.870 0.005 0.000 1.081 89 L CA 0.657 55.504 54.840 0.012 0.000 0.840 89 L CB 0.422 42.489 42.059 0.013 0.000 1.002 89 L HN -0.798 7.428 8.230 0.010 0.011 0.468 90 L N -0.354 120.868 121.223 -0.002 0.000 2.046 90 L HA -0.422 3.905 4.340 -0.022 0.000 0.208 90 L C 1.970 178.833 176.870 -0.010 0.000 1.077 90 L CA 3.609 58.441 54.840 -0.013 0.000 0.747 90 L CB -0.441 41.609 42.059 -0.015 0.000 0.896 90 L HN 0.175 8.341 8.230 -0.001 0.063 0.432 91 T N -3.093 111.460 114.554 -0.002 0.000 2.803 91 T HA -0.316 4.032 4.350 -0.002 0.000 0.269 91 T C 2.607 177.312 174.700 0.009 0.000 1.052 91 T CA 3.257 65.358 62.100 0.002 0.000 1.136 91 T CB -0.520 68.351 68.868 0.005 0.000 0.864 91 T HN -0.104 8.137 8.240 0.001 0.000 0.467 92 Q N 0.030 119.838 119.800 0.014 0.000 2.230 92 Q HA -0.161 4.193 4.340 0.025 0.000 0.202 92 Q C 1.051 177.074 176.000 0.039 0.000 0.963 92 Q CA 2.266 58.084 55.803 0.025 0.000 0.866 92 Q CB -0.185 28.570 28.738 0.029 0.000 0.931 92 Q HN -0.495 7.657 8.270 0.012 0.125 0.452 93 I N -9.033 111.551 120.570 0.024 0.000 3.793 93 I HA 0.141 4.380 4.170 0.115 0.000 0.315 93 I C 0.066 176.183 176.117 -0.000 0.000 1.275 93 I CA -0.493 60.825 61.300 0.030 0.000 1.214 93 I CB 0.055 38.033 38.000 -0.036 0.000 1.018 93 I HN -0.900 7.203 8.210 0.007 0.111 0.439 94 G N 0.219 109.020 108.800 0.002 0.000 2.171 94 G HA2 -0.381 3.582 3.960 0.005 0.000 0.238 94 G HA3 -0.381 3.590 3.960 0.018 0.000 0.238 94 G C -0.205 174.680 174.900 -0.026 0.000 1.039 94 G CA 0.220 45.320 45.100 -0.000 0.000 0.759 94 G HN -0.531 7.577 8.290 0.006 0.185 0.501 95 C N 0.581 119.859 119.300 -0.037 0.000 2.514 95 C HA 0.056 4.483 4.460 -0.055 0.000 0.392 95 C C -0.635 174.339 174.990 -0.025 0.000 1.294 95 C CA 0.215 59.206 59.018 -0.044 0.000 1.957 95 C CB 0.780 28.490 27.740 -0.051 0.000 2.541 95 C HN -0.389 7.823 8.230 -0.031 0.000 0.569 96 T N 5.931 120.472 114.554 -0.023 0.000 2.916 96 T HA 0.179 4.522 4.350 -0.012 0.000 0.292 96 T C -1.050 173.648 174.700 -0.004 0.000 1.055 96 T CA -1.513 60.578 62.100 -0.015 0.000 1.009 96 T CB 1.468 70.323 68.868 -0.022 0.000 1.118 96 T HN -0.129 8.095 8.240 -0.027 0.000 0.497 97 L N 1.471 122.701 121.223 0.012 0.000 2.307 97 L HA 0.166 4.534 4.340 0.045 0.000 0.282 97 L C -0.619 176.277 176.870 0.044 0.000 1.051 97 L CA -0.180 54.692 54.840 0.053 0.000 0.804 97 L CB 0.649 42.774 42.059 0.109 0.000 1.197 97 L HN -0.017 8.216 8.230 0.005 0.000 0.431 98 N N 2.224 120.973 118.700 0.081 0.000 2.295 98 N HA 0.361 5.040 4.740 -0.102 0.000 0.293 98 N C -1.339 174.277 175.510 0.176 0.000 1.040 98 N CA -0.280 52.784 53.050 0.023 0.000 0.840 98 N CB 2.612 41.098 38.487 -0.002 0.000 1.468 98 N HN 0.203 8.639 8.380 0.094 0.000 0.478 99 F N 0.000 119.928 119.950 -0.036 0.000 2.286 99 F HA 0.000 4.503 4.527 -0.040 0.000 0.279 99 F CA 0.000 57.977 58.000 -0.038 0.000 1.383 99 F CB 0.000 38.972 39.000 -0.046 0.000 1.145 99 F HN 0.000 8.036 8.300 -0.439 0.000 0.574