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 1lkn_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEVKIEKPTP EKLKELSVEK WPIWEKEVSE FDWYYDTNET CYILEGKVEV DATA SEQUENCE TTEDGKKYVI EKGDLVTFPK GLRCRWKVLE PVRKHYNLF 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 M HA 0.000 4.495 4.480 0.024 0.000 0.227 1 M C 0.000 176.292 176.300 -0.013 0.000 1.140 1 M CA 0.000 55.314 55.300 0.023 0.000 0.988 1 M CB 0.000 32.637 32.600 0.062 0.000 1.302 2 E N 4.529 124.693 120.200 -0.059 0.000 4.044 2 E HA 0.137 4.447 4.350 -0.067 0.000 0.216 2 E C -1.904 174.564 176.600 -0.220 0.000 1.104 2 E CA -0.162 56.183 56.400 -0.093 0.000 1.383 2 E CB 0.555 30.225 29.700 -0.051 0.000 1.195 2 E HN 0.224 8.544 8.360 -0.066 0.000 0.442 3 V N -0.225 119.513 119.914 -0.294 0.000 2.333 3 V HA 0.172 4.090 4.120 -0.762 -0.255 0.274 3 V C -0.425 175.457 176.094 -0.353 0.000 1.028 3 V CA -1.508 60.443 62.300 -0.582 0.000 0.851 3 V CB -0.259 30.967 31.823 -0.995 0.000 1.000 3 V HN -0.486 7.597 8.190 -0.178 0.000 0.456 4 K N 7.275 127.486 120.400 -0.315 0.000 2.203 4 K HA 0.287 4.539 4.320 -0.114 0.000 0.251 4 K C -2.007 174.511 176.600 -0.136 0.000 0.944 4 K CA -1.644 54.548 56.287 -0.159 0.000 0.829 4 K CB 2.188 34.632 32.500 -0.092 0.000 1.125 4 K HN 0.086 8.106 8.250 -0.383 0.000 0.430 5 I N 1.870 122.402 120.570 -0.063 0.000 2.355 5 I HA 0.281 4.431 4.170 -0.033 0.000 0.288 5 I C -0.557 175.559 176.117 -0.002 0.000 0.999 5 I CA -2.365 58.919 61.300 -0.027 0.000 1.163 5 I CB -0.724 37.274 38.000 -0.005 0.000 1.316 5 I HN 0.338 8.521 8.210 -0.045 0.000 0.454 6 E N 8.219 128.430 120.200 0.017 0.000 2.372 6 E HA 0.214 4.577 4.350 0.022 0.000 0.279 6 E C -2.248 174.385 176.600 0.056 0.000 0.946 6 E CA -1.652 54.767 56.400 0.032 0.000 0.769 6 E CB 4.244 33.964 29.700 0.033 0.000 1.230 6 E HN -0.160 8.364 8.360 0.025 -0.150 0.442 7 K N 3.272 123.702 120.400 0.050 0.000 2.354 7 K HA 0.565 5.078 4.320 0.101 -0.132 0.257 7 K C -2.026 174.618 176.600 0.073 0.000 1.062 7 K CA -2.950 53.379 56.287 0.070 0.000 0.971 7 K CB -0.093 32.432 32.500 0.041 0.000 1.305 7 K HN 0.213 8.484 8.250 0.036 0.000 0.449 8 P HA -0.108 4.329 4.420 0.028 0.000 0.262 8 P C -1.124 176.188 177.300 0.020 0.000 1.182 8 P CA -0.148 62.976 63.100 0.040 0.000 0.761 8 P CB 0.662 32.357 31.700 -0.008 0.000 0.795 9 T N 3.604 118.158 114.554 0.000 0.000 2.918 9 T HA 0.296 4.647 4.350 0.002 0.000 0.283 9 T C 0.354 175.036 174.700 -0.030 0.000 1.001 9 T CA -3.170 58.926 62.100 -0.007 0.000 1.041 9 T CB 1.662 70.528 68.868 -0.003 0.000 1.028 9 T HN -0.099 8.142 8.240 0.001 0.000 0.511 10 P HA -0.274 4.109 4.420 -0.061 0.000 0.219 10 P C 1.197 178.470 177.300 -0.045 0.000 1.151 10 P CA 2.583 65.657 63.100 -0.044 0.000 0.850 10 P CB -0.180 31.503 31.700 -0.029 0.000 0.784 11 E N -2.923 117.259 120.200 -0.031 0.000 2.076 11 E HA -0.230 4.105 4.350 -0.025 0.000 0.190 11 E C 2.178 178.761 176.600 -0.029 0.000 0.979 11 E CA 2.560 58.944 56.400 -0.025 0.000 0.807 11 E CB -0.082 29.610 29.700 -0.014 0.000 0.761 11 E HN -0.653 7.651 8.360 -0.024 0.042 0.454 12 K N -1.527 118.855 120.400 -0.031 0.000 2.167 12 K HA -0.151 4.161 4.320 -0.014 0.000 0.203 12 K C 2.564 179.124 176.600 -0.066 0.000 1.052 12 K CA 1.862 58.132 56.287 -0.029 0.000 0.956 12 K CB -0.021 32.471 32.500 -0.013 0.000 0.735 12 K HN -0.150 7.990 8.250 -0.028 0.094 0.451 13 L N -1.112 120.044 121.223 -0.113 0.000 2.191 13 L HA -0.394 3.776 4.340 -0.283 0.000 0.212 13 L C 1.343 178.106 176.870 -0.179 0.000 1.103 13 L CA 2.635 57.347 54.840 -0.214 0.000 0.769 13 L CB -0.498 41.411 42.059 -0.250 0.000 0.908 13 L HN 0.521 8.588 8.230 -0.092 0.108 0.438 14 K N -1.505 118.831 120.400 -0.105 0.000 2.044 14 K HA -0.413 3.854 4.320 -0.088 0.000 0.210 14 K C 0.725 177.295 176.600 -0.049 0.000 1.049 14 K CA 2.750 58.993 56.287 -0.074 0.000 0.927 14 K CB -0.406 32.069 32.500 -0.043 0.000 0.713 14 K HN -0.741 7.433 8.250 -0.086 0.024 0.443 15 E N -5.321 114.865 120.200 -0.024 0.000 2.216 15 E HA -0.173 4.195 4.350 0.030 0.000 0.192 15 E C 1.422 178.060 176.600 0.063 0.000 0.988 15 E CA 1.447 57.861 56.400 0.023 0.000 0.834 15 E CB 0.487 30.206 29.700 0.033 0.000 0.772 15 E HN -0.641 7.701 8.360 -0.030 0.000 0.479 16 L N -2.263 118.962 121.223 0.003 0.000 2.629 16 L HA 0.094 4.621 4.340 0.312 0.000 0.230 16 L C -0.831 175.855 176.870 -0.306 0.000 1.151 16 L CA -0.933 53.924 54.840 0.029 0.000 0.924 16 L CB -0.399 41.624 42.059 -0.059 0.000 1.137 16 L HN -0.674 7.404 8.230 -0.054 0.120 0.457 17 S N 0.049 115.609 115.700 -0.233 0.000 3.478 17 S HA -0.292 3.982 4.470 -0.406 -0.048 0.403 17 S C 1.603 175.707 174.600 -0.827 0.000 0.835 17 S CA 1.229 59.207 58.200 -0.369 0.000 2.026 17 S CB -0.041 63.086 63.200 -0.122 0.000 1.111 17 S HN -0.869 7.189 8.310 -0.095 0.194 0.648 18 V N 0.856 119.974 119.914 -1.326 0.000 2.809 18 V HA -0.314 1.546 4.120 -3.767 0.000 0.256 18 V C 1.139 176.892 176.094 -0.568 0.000 1.080 18 V CA 2.569 63.781 62.300 -1.814 0.000 1.102 18 V CB -0.145 30.694 31.823 -1.640 0.000 0.705 18 V HN 0.124 7.648 8.190 -1.109 0.000 0.475 19 E N -1.661 118.330 120.200 -0.349 0.000 2.187 19 E HA -0.393 4.060 4.350 0.171 0.000 0.199 19 E C 0.460 177.115 176.600 0.092 0.000 1.004 19 E CA 2.715 59.111 56.400 -0.007 0.000 0.813 19 E CB -1.272 28.399 29.700 -0.048 0.000 0.736 19 E HN 0.503 8.536 8.360 -0.474 0.042 0.468 20 K N -3.966 116.482 120.400 0.079 0.000 2.296 20 K HA -0.105 4.324 4.320 0.182 0.000 0.200 20 K C 0.548 177.418 176.600 0.450 0.000 1.048 20 K CA 0.522 56.961 56.287 0.253 0.000 0.966 20 K CB -0.002 32.677 32.500 0.300 0.000 0.754 20 K HN -0.711 7.467 8.250 -0.078 0.025 0.466 21 W N 0.098 121.509 121.300 0.186 0.000 2.237 21 W HA 0.216 4.967 4.660 0.151 0.000 0.335 21 W C -1.542 175.067 176.519 0.149 0.000 1.230 21 W CA -4.022 53.440 57.345 0.196 0.000 1.253 21 W CB -2.097 27.521 29.460 0.263 0.000 1.129 21 W HN -0.219 7.951 8.180 0.293 0.186 0.590 22 P HA -0.118 4.396 4.420 0.156 0.000 0.276 22 P C -2.018 175.341 177.300 0.100 0.000 1.264 22 P CA -0.153 63.080 63.100 0.222 0.000 0.815 22 P CB 0.717 32.567 31.700 0.249 0.000 1.121 23 I N -4.073 116.550 120.570 0.088 0.000 2.769 23 I HA 0.294 4.504 4.170 -0.196 -0.158 0.298 23 I C -0.762 175.506 176.117 0.253 0.000 1.128 23 I CA -0.457 60.829 61.300 -0.022 0.000 1.031 23 I CB 3.703 41.622 38.000 -0.135 0.000 1.235 23 I HN -0.178 8.121 8.210 0.148 0.000 0.423 24 W N 6.073 127.357 121.300 -0.027 0.000 2.739 24 W HA 0.351 5.068 4.660 0.094 0.000 0.331 24 W C -2.339 174.183 176.519 0.005 0.000 1.049 24 W CA -1.607 55.768 57.345 0.050 0.000 1.234 24 W CB 3.026 32.551 29.460 0.108 0.000 1.404 24 W HN 0.338 8.603 8.180 0.141 0.000 0.477 25 E N 6.500 126.576 120.200 -0.208 0.000 2.158 25 E HA 0.681 5.090 4.350 -0.179 -0.167 0.271 25 E C -1.111 175.183 176.600 -0.510 0.000 0.911 25 E CA -1.227 55.017 56.400 -0.262 0.000 0.767 25 E CB 2.644 32.270 29.700 -0.123 0.000 1.120 25 E HN 0.148 8.393 8.360 -0.192 0.000 0.405 26 K N 5.278 125.434 120.400 -0.406 0.000 2.523 26 K HA 0.314 4.414 4.320 -0.366 0.000 0.257 26 K C -1.932 174.576 176.600 -0.153 0.000 0.932 26 K CA -1.771 54.286 56.287 -0.383 0.000 0.812 26 K CB 3.325 35.458 32.500 -0.613 0.000 1.326 26 K HN 0.737 8.824 8.250 -0.272 0.000 0.433 27 E N 3.357 123.510 120.200 -0.078 0.000 2.314 27 E HA 0.081 4.403 4.350 -0.047 0.000 0.262 27 E C -0.362 176.230 176.600 -0.013 0.000 1.093 27 E CA -1.793 54.584 56.400 -0.039 0.000 0.908 27 E CB 1.036 30.718 29.700 -0.031 0.000 1.091 27 E HN 0.305 8.624 8.360 -0.068 0.000 0.425 28 V N 2.006 121.907 119.914 -0.023 0.000 2.063 28 V HA -0.244 3.949 4.120 -0.009 -0.078 0.227 28 V C -0.482 175.582 176.094 -0.050 0.000 1.663 28 V CA 1.253 63.538 62.300 -0.024 0.000 1.621 28 V CB -2.196 29.610 31.823 -0.028 0.000 1.556 28 V HN 0.326 8.499 8.190 -0.027 0.000 0.489 29 S N 3.718 119.376 115.700 -0.069 0.000 2.495 29 S HA 0.208 4.569 4.470 -0.181 0.000 0.273 29 S C -1.885 172.553 174.600 -0.271 0.000 1.156 29 S CA -0.534 57.532 58.200 -0.224 0.000 1.032 29 S CB 2.372 65.331 63.200 -0.403 0.000 1.160 29 S HN 0.399 8.656 8.310 -0.003 0.051 0.489 30 E N -1.688 118.191 120.200 -0.535 0.000 2.287 30 E HA 0.242 4.621 4.350 -0.115 -0.098 0.274 30 E C -1.224 175.071 176.600 -0.508 0.000 0.896 30 E CA -0.380 55.826 56.400 -0.324 0.000 0.788 30 E CB 2.175 31.787 29.700 -0.147 0.000 1.244 30 E HN -0.099 7.773 8.360 -0.814 0.000 0.408 31 F N 2.378 122.434 119.950 0.177 0.000 2.563 31 F HA 0.187 4.806 4.527 0.153 0.000 0.316 31 F C -1.504 174.431 175.800 0.224 0.000 1.076 31 F CA -1.091 57.022 58.000 0.189 0.000 0.921 31 F CB 4.395 43.521 39.000 0.210 0.000 1.209 31 F HN 0.600 8.963 8.300 0.272 0.101 0.462 32 D N 0.692 121.329 120.400 0.395 0.000 2.225 32 D HA 0.002 4.847 4.640 0.342 0.000 0.248 32 D C -1.524 175.002 176.300 0.377 0.000 1.096 32 D CA -0.164 54.036 54.000 0.333 0.000 0.863 32 D CB 1.315 42.253 40.800 0.231 0.000 1.156 32 D HN 0.107 8.720 8.370 0.404 0.000 0.450 33 W N 7.505 128.871 121.300 0.110 0.000 2.529 33 W HA 0.246 4.845 4.660 -0.102 0.000 0.321 33 W C -2.272 174.314 176.519 0.112 0.000 1.047 33 W CA -1.274 56.048 57.345 -0.039 0.000 1.216 33 W CB 2.847 32.100 29.460 -0.346 0.000 1.357 33 W HN 0.454 8.921 8.180 0.479 0.000 0.489 34 Y N 8.054 128.174 120.300 -0.300 0.000 2.327 34 Y HA 0.188 4.751 4.550 -0.172 -0.116 0.325 34 Y C -1.945 173.673 175.900 -0.470 0.000 0.999 34 Y CA -1.847 56.087 58.100 -0.276 0.000 1.195 34 Y CB 1.710 40.091 38.460 -0.132 0.000 1.132 34 Y HN 0.145 8.275 8.280 -0.250 0.000 0.455 35 Y N 9.493 129.108 120.300 -1.140 0.000 2.314 35 Y HA -0.065 3.829 4.550 -1.094 0.000 0.334 35 Y C -1.312 174.031 175.900 -0.928 0.000 1.266 35 Y CA 0.973 58.453 58.100 -1.033 0.000 1.391 35 Y CB 1.939 39.935 38.460 -0.774 0.000 1.306 35 Y HN 0.814 8.583 8.280 -0.662 0.114 0.558 36 D N -3.496 116.438 120.400 -0.777 0.000 2.848 36 D HA 0.057 4.451 4.640 -0.410 0.000 0.303 36 D C -1.804 174.230 176.300 -0.443 0.000 1.665 36 D CA 0.090 53.794 54.000 -0.494 0.000 0.807 36 D CB 1.248 41.860 40.800 -0.314 0.000 1.288 36 D HN 0.091 7.769 8.370 -1.153 0.000 0.441 37 T N -1.902 112.290 114.554 -0.603 0.000 3.247 37 T HA -0.092 4.118 4.350 -0.233 0.000 0.395 37 T C -1.999 172.425 174.700 -0.461 0.000 1.772 37 T CA -0.252 61.596 62.100 -0.420 0.000 1.117 37 T CB 1.540 70.192 68.868 -0.359 0.000 1.626 37 T HN -0.780 6.946 8.240 -0.857 0.000 0.481 38 N N 5.837 124.457 118.700 -0.134 0.000 2.380 38 N HA -0.166 4.846 4.740 0.197 -0.154 0.292 38 N C -0.764 174.560 175.510 -0.311 0.000 1.302 38 N CA 1.644 54.683 53.050 -0.018 0.000 1.007 38 N CB -0.144 38.417 38.487 0.124 0.000 1.408 38 N HN 0.261 8.605 8.380 -0.061 0.000 0.487 39 E N 4.895 125.023 120.200 -0.120 0.000 2.249 39 E HA 0.384 4.409 4.350 -0.541 0.000 0.263 39 E C -1.883 174.759 176.600 0.070 0.000 0.950 39 E CA -1.736 54.553 56.400 -0.185 0.000 0.827 39 E CB 3.838 33.440 29.700 -0.164 0.000 1.220 39 E HN -0.294 8.237 8.360 0.285 0.000 0.411 40 T N 3.254 117.802 114.554 -0.011 0.000 2.921 40 T HA 0.606 5.140 4.350 0.307 0.000 0.297 40 T C -1.789 173.072 174.700 0.268 0.000 1.013 40 T CA -0.563 61.630 62.100 0.155 0.000 0.990 40 T CB 2.853 71.737 68.868 0.027 0.000 1.023 40 T HN 0.174 8.224 8.240 -0.124 0.115 0.447 41 C N 2.936 122.463 119.300 0.379 0.000 2.802 41 C HA 0.657 5.456 4.460 0.400 -0.099 0.307 41 C C -2.442 172.795 174.990 0.410 0.000 1.222 41 C CA -2.963 56.279 59.018 0.373 0.000 1.580 41 C CB 3.627 31.533 27.740 0.278 0.000 2.119 41 C HN 0.284 8.764 8.230 0.417 0.000 0.479 42 Y N 1.215 121.667 120.300 0.253 0.000 2.361 42 Y HA 0.362 5.138 4.550 0.152 -0.134 0.337 42 Y C -2.176 173.790 175.900 0.110 0.000 0.965 42 Y CA -2.466 55.734 58.100 0.167 0.000 1.091 42 Y CB 3.060 41.586 38.460 0.109 0.000 1.182 42 Y HN 0.658 9.086 8.280 0.447 0.121 0.450 43 I N 5.915 126.153 120.570 -0.554 0.000 2.474 43 I HA -0.177 3.842 4.170 -0.252 0.000 0.287 43 I C -1.465 174.132 176.117 -0.867 0.000 1.048 43 I CA 0.333 61.334 61.300 -0.498 0.000 1.383 43 I CB -0.054 37.780 38.000 -0.277 0.000 1.412 43 I HN 0.217 8.191 8.210 -0.392 0.000 0.531 44 L N 4.743 125.733 121.223 -0.388 0.000 2.840 44 L HA 0.348 4.479 4.340 -0.349 0.000 0.249 44 L C -1.699 175.111 176.870 -0.101 0.000 1.119 44 L CA -0.432 54.274 54.840 -0.223 0.000 0.930 44 L CB 3.010 45.105 42.059 0.061 0.000 1.295 44 L HN 1.090 9.098 8.230 -0.201 0.101 0.534 45 E N -2.448 117.698 120.200 -0.090 0.000 3.140 45 E HA 0.014 4.326 4.350 -0.062 0.000 0.381 45 E C -2.275 174.295 176.600 -0.051 0.000 0.989 45 E CA 0.471 56.837 56.400 -0.056 0.000 0.728 45 E CB 1.294 30.978 29.700 -0.027 0.000 1.403 45 E HN -0.632 7.664 8.360 -0.106 0.000 0.435 46 G N 1.412 110.178 108.800 -0.057 0.000 2.336 46 G HA2 -0.106 3.915 3.960 -0.040 0.000 0.300 46 G HA3 -0.106 3.832 3.960 -0.040 -0.002 0.300 46 G C -2.988 171.878 174.900 -0.056 0.000 1.375 46 G CA -0.065 45.007 45.100 -0.047 0.000 0.885 46 G HN -0.309 7.942 8.290 -0.065 0.000 0.599 47 K N 0.181 120.551 120.400 -0.051 0.000 2.541 47 K HA 0.457 4.731 4.320 -0.077 0.000 0.250 47 K C -2.251 174.303 176.600 -0.078 0.000 0.950 47 K CA -0.809 55.439 56.287 -0.065 0.000 0.805 47 K CB 3.886 36.354 32.500 -0.054 0.000 1.166 47 K HN -0.384 7.842 8.250 -0.040 0.000 0.430 48 V N 5.756 125.592 119.914 -0.130 0.000 2.638 48 V HA 0.567 4.817 4.120 -0.129 -0.207 0.306 48 V C -1.778 174.172 176.094 -0.241 0.000 1.052 48 V CA -1.595 60.586 62.300 -0.198 0.000 0.885 48 V CB 3.837 35.459 31.823 -0.335 0.000 0.999 48 V HN -0.024 8.083 8.190 -0.138 0.000 0.424 49 E N 7.352 127.431 120.200 -0.201 0.000 2.092 49 E HA 0.239 4.485 4.350 -0.173 0.000 0.271 49 E C -1.520 174.948 176.600 -0.219 0.000 0.919 49 E CA -1.229 55.065 56.400 -0.176 0.000 0.760 49 E CB 1.281 30.918 29.700 -0.105 0.000 1.106 49 E HN -0.178 8.088 8.360 -0.157 0.000 0.408 50 V N 6.761 126.520 119.914 -0.258 0.000 2.427 50 V HA 0.394 4.556 4.120 -0.216 -0.171 0.286 50 V C -0.341 175.636 176.094 -0.195 0.000 1.034 50 V CA -1.329 60.831 62.300 -0.234 0.000 0.893 50 V CB 1.545 33.258 31.823 -0.182 0.000 0.982 50 V HN 0.305 8.359 8.190 -0.227 0.000 0.452 51 T N 10.702 125.201 114.554 -0.091 0.000 2.847 51 T HA 0.520 4.896 4.350 -0.226 -0.162 0.291 51 T C -0.747 173.940 174.700 -0.020 0.000 0.998 51 T CA -0.933 61.101 62.100 -0.109 0.000 0.967 51 T CB 1.759 70.596 68.868 -0.052 0.000 0.954 51 T HN 0.083 8.327 8.240 0.007 0.000 0.441 52 T N 4.251 118.755 114.554 -0.083 0.000 2.913 52 T HA 0.255 4.698 4.350 0.156 0.000 0.287 52 T C 1.775 176.507 174.700 0.054 0.000 1.008 52 T CA -2.026 60.108 62.100 0.058 0.000 1.067 52 T CB 1.688 70.613 68.868 0.094 0.000 0.996 52 T HN 0.059 8.149 8.240 -0.250 0.000 0.513 53 E N 3.817 124.073 120.200 0.094 0.000 2.153 53 E HA -0.369 4.018 4.350 0.061 0.000 0.194 53 E C 0.331 176.964 176.600 0.056 0.000 0.988 53 E CA 2.612 59.056 56.400 0.074 0.000 0.811 53 E CB -0.962 28.791 29.700 0.089 0.000 0.746 53 E HN 0.153 8.592 8.360 0.131 0.000 0.466 54 D N -0.840 119.600 120.400 0.066 0.000 2.182 54 D HA -0.183 4.488 4.640 0.052 0.000 0.201 54 D C 0.565 176.884 176.300 0.033 0.000 0.986 54 D CA 1.320 55.353 54.000 0.055 0.000 0.847 54 D CB 0.482 41.325 40.800 0.073 0.000 0.942 54 D HN -0.236 8.169 8.370 0.087 0.017 0.467 55 G N -3.318 105.491 108.800 0.015 0.000 2.147 55 G HA2 -0.260 3.692 3.960 -0.012 0.000 0.128 55 G HA3 -0.260 3.701 3.960 0.002 0.000 0.128 55 G C -0.772 174.106 174.900 -0.036 0.000 1.026 55 G CA -0.409 44.687 45.100 -0.007 0.000 0.693 55 G HN -0.582 7.579 8.290 0.016 0.139 0.499 56 K N -0.635 119.720 120.400 -0.074 0.000 2.288 56 K HA 0.331 4.597 4.320 -0.090 0.000 0.234 56 K C -1.404 174.991 176.600 -0.342 0.000 1.037 56 K CA -2.152 54.042 56.287 -0.154 0.000 0.914 56 K CB 1.795 34.242 32.500 -0.089 0.000 1.197 56 K HN -0.109 8.107 8.250 -0.058 0.000 0.471 57 K N -0.702 119.418 120.400 -0.467 0.000 2.571 57 K HA 0.460 4.639 4.320 -0.599 -0.218 0.252 57 K C -1.435 174.919 176.600 -0.411 0.000 0.956 57 K CA -0.323 55.674 56.287 -0.484 0.000 0.822 57 K CB 3.034 35.409 32.500 -0.208 0.000 1.286 57 K HN -0.011 8.035 8.250 -0.339 0.000 0.439 58 Y N 3.055 123.344 120.300 -0.020 0.000 2.338 58 Y HA 0.192 4.714 4.550 -0.046 0.000 0.328 58 Y C -1.095 174.742 175.900 -0.105 0.000 0.965 58 Y CA -2.402 55.672 58.100 -0.044 0.000 1.208 58 Y CB 1.292 39.763 38.460 0.018 0.000 1.132 58 Y HN 0.702 8.573 8.280 -0.491 0.114 0.469 59 V N 2.270 122.202 119.914 0.030 0.000 2.350 59 V HA 0.539 4.758 4.120 -0.088 -0.152 0.276 59 V C -0.585 175.485 176.094 -0.039 0.000 1.028 59 V CA -1.553 60.722 62.300 -0.041 0.000 0.860 59 V CB 0.465 32.262 31.823 -0.042 0.000 0.990 59 V HN 0.260 8.483 8.190 0.055 0.000 0.453 60 I N 0.936 121.454 120.570 -0.086 0.000 2.439 60 I HA 0.512 4.655 4.170 -0.046 0.000 0.285 60 I C -1.790 174.270 176.117 -0.096 0.000 1.021 60 I CA -0.996 60.258 61.300 -0.077 0.000 1.091 60 I CB 2.488 40.443 38.000 -0.074 0.000 1.242 60 I HN -0.183 7.944 8.210 -0.139 0.000 0.439 61 E N 7.883 128.037 120.200 -0.076 0.000 2.275 61 E HA 0.316 4.762 4.350 -0.090 -0.149 0.270 61 E C -0.733 175.817 176.600 -0.083 0.000 0.882 61 E CA -1.263 55.089 56.400 -0.079 0.000 0.758 61 E CB 3.161 32.824 29.700 -0.063 0.000 1.195 61 E HN 0.273 8.597 8.360 -0.059 0.000 0.419 62 K N 5.257 125.593 120.400 -0.106 0.000 6.121 62 K HA -0.381 3.850 4.320 -0.149 0.000 0.674 62 K C -0.347 176.172 176.600 -0.135 0.000 2.018 62 K CA 0.992 57.208 56.287 -0.119 0.000 1.539 62 K CB -0.499 31.960 32.500 -0.069 0.000 1.825 62 K HN 0.009 8.195 8.250 -0.106 0.000 0.297 63 G N 2.940 111.579 108.800 -0.268 0.000 2.370 63 G HA2 -0.467 3.290 3.960 -0.578 0.000 0.293 63 G HA3 -0.467 3.498 3.960 0.008 0.000 0.293 63 G C -2.124 172.753 174.900 -0.038 0.000 0.992 63 G CA 0.559 45.544 45.100 -0.192 0.000 1.247 63 G HN 0.125 8.079 8.290 -0.388 0.103 0.505 64 D N -0.503 119.829 120.400 -0.115 0.000 2.890 64 D HA 0.562 5.445 4.640 0.088 -0.190 0.233 64 D C -1.227 175.127 176.300 0.091 0.000 1.306 64 D CA -0.802 53.214 54.000 0.025 0.000 0.929 64 D CB 3.330 44.121 40.800 -0.014 0.000 1.512 64 D HN -0.919 7.324 8.370 -0.336 -0.074 0.568 65 L N 2.817 124.150 121.223 0.183 0.000 2.334 65 L HA 0.970 5.649 4.340 0.254 -0.188 0.276 65 L C -1.454 175.501 176.870 0.142 0.000 1.014 65 L CA -1.651 53.327 54.840 0.230 0.000 0.815 65 L CB 1.311 43.555 42.059 0.308 0.000 1.268 65 L HN 0.635 8.967 8.230 0.170 0.000 0.428 66 V N 0.341 120.359 119.914 0.172 0.000 2.962 66 V HA 0.787 5.074 4.120 -0.094 -0.223 0.313 66 V C -0.342 175.733 176.094 -0.031 0.000 1.099 66 V CA -1.672 60.619 62.300 -0.014 0.000 0.971 66 V CB 4.372 36.130 31.823 -0.108 0.000 1.028 66 V HN -0.294 8.067 8.190 0.285 0.000 0.430 67 T N 4.694 119.035 114.554 -0.355 0.000 2.929 67 T HA 0.421 4.817 4.350 0.075 0.000 0.284 67 T C -0.890 173.383 174.700 -0.712 0.000 1.014 67 T CA -0.260 61.696 62.100 -0.241 0.000 1.051 67 T CB 1.877 70.667 68.868 -0.130 0.000 1.028 67 T HN -0.048 7.925 8.240 -0.444 0.000 0.485 68 F N 0.857 120.728 119.950 -0.132 0.000 2.601 68 F HA 0.398 4.747 4.527 -0.297 0.000 0.309 68 F C -2.861 172.838 175.800 -0.168 0.000 1.089 68 F CA -2.472 55.318 58.000 -0.350 0.000 0.940 68 F CB 3.415 41.876 39.000 -0.898 0.000 1.273 68 F HN -0.293 8.133 8.300 0.209 0.000 0.450 69 P HA 0.203 4.708 4.420 0.142 0.000 0.292 69 P C -1.158 176.270 177.300 0.212 0.000 1.283 69 P CA -0.984 62.186 63.100 0.116 0.000 0.835 69 P CB 1.286 33.016 31.700 0.050 0.000 1.017 70 K N 3.829 124.345 120.400 0.194 0.000 2.504 70 K HA -0.433 3.952 4.320 0.108 0.000 0.278 70 K C 0.521 177.120 176.600 -0.002 0.000 1.025 70 K CA 2.080 58.415 56.287 0.080 0.000 1.093 70 K CB -0.151 32.338 32.500 -0.019 0.000 0.873 70 K HN 0.388 8.726 8.250 0.148 0.000 0.483 71 G N 5.577 114.304 108.800 -0.122 0.000 2.284 71 G HA2 -0.358 3.419 3.960 -0.306 0.000 0.216 71 G HA3 -0.358 3.564 3.960 -0.065 0.000 0.216 71 G C -0.443 174.360 174.900 -0.162 0.000 1.009 71 G CA -0.493 44.501 45.100 -0.175 0.000 0.625 71 G HN 0.307 8.381 8.290 -0.188 0.103 0.501 72 L N 3.494 124.670 121.223 -0.079 0.000 2.678 72 L HA -0.174 4.194 4.340 0.048 0.000 0.285 72 L C -1.465 175.362 176.870 -0.072 0.000 1.233 72 L CA 0.989 55.804 54.840 -0.041 0.000 0.920 72 L CB -0.487 41.507 42.059 -0.107 0.000 1.176 72 L HN -0.034 8.107 8.230 -0.016 0.079 0.495 73 R N 7.707 128.262 120.500 0.091 0.000 2.435 73 R HA 0.700 5.295 4.340 0.135 -0.173 0.308 73 R C -1.320 175.138 176.300 0.264 0.000 0.975 73 R CA -1.070 55.136 56.100 0.176 0.000 0.867 73 R CB 1.299 31.739 30.300 0.233 0.000 1.171 73 R HN 0.116 8.464 8.270 0.130 0.000 0.470 74 C N 2.090 121.616 119.300 0.378 0.000 3.173 74 C HA 0.513 5.153 4.460 0.299 0.000 0.310 74 C C -2.747 172.551 174.990 0.513 0.000 1.306 74 C CA -3.037 56.234 59.018 0.423 0.000 1.426 74 C CB 4.322 32.367 27.740 0.508 0.000 1.800 74 C HN 0.701 9.178 8.230 0.411 0.000 0.470 75 R N 0.481 121.218 120.500 0.395 0.000 2.254 75 R HA 0.257 4.851 4.340 0.422 0.000 0.318 75 R C -1.394 175.187 176.300 0.468 0.000 1.031 75 R CA -0.717 55.615 56.100 0.387 0.000 0.905 75 R CB 1.070 31.504 30.300 0.223 0.000 1.050 75 R HN -0.092 8.352 8.270 0.289 0.000 0.456 76 W N 6.755 128.150 121.300 0.159 0.000 2.496 76 W HA 0.296 4.991 4.660 0.058 0.000 0.327 76 W C -1.129 175.446 176.519 0.092 0.000 1.086 76 W CA -1.620 55.782 57.345 0.094 0.000 1.222 76 W CB 2.513 31.997 29.460 0.040 0.000 1.304 76 W HN 0.983 9.533 8.180 0.617 0.000 0.547 77 K N 0.018 120.523 120.400 0.175 0.000 2.652 77 K HA 0.251 4.637 4.320 0.111 0.000 0.249 77 K C -1.769 174.855 176.600 0.040 0.000 0.986 77 K CA -0.753 55.588 56.287 0.090 0.000 0.867 77 K CB 2.088 34.605 32.500 0.030 0.000 1.201 77 K HN 0.096 8.370 8.250 0.039 0.000 0.450 78 V N 5.798 125.754 119.914 0.069 0.000 2.583 78 V HA 0.363 4.692 4.120 0.011 -0.203 0.287 78 V C 0.086 176.176 176.094 -0.006 0.000 1.051 78 V CA -0.866 61.455 62.300 0.034 0.000 1.010 78 V CB 0.083 31.948 31.823 0.069 0.000 0.988 78 V HN 0.016 8.265 8.190 0.098 0.000 0.478 79 L N 4.548 125.757 121.223 -0.022 0.000 2.357 79 L HA 0.093 4.416 4.340 -0.027 0.000 0.211 79 L C 0.312 177.166 176.870 -0.027 0.000 1.075 79 L CA 0.654 55.477 54.840 -0.028 0.000 0.830 79 L CB 0.771 42.809 42.059 -0.034 0.000 0.996 79 L HN 1.018 9.118 8.230 -0.028 0.112 0.467 80 E N -3.588 116.596 120.200 -0.027 0.000 2.383 80 E HA 0.378 4.712 4.350 -0.026 0.000 0.275 80 E C -2.805 173.778 176.600 -0.028 0.000 0.918 80 E CA -3.119 53.265 56.400 -0.027 0.000 0.764 80 E CB 1.765 31.448 29.700 -0.029 0.000 1.252 80 E HN -0.849 7.495 8.360 -0.027 0.000 0.449 81 P HA -0.247 4.311 4.420 -0.045 -0.165 0.257 81 P C -1.330 175.945 177.300 -0.042 0.000 1.144 81 P CA 0.695 63.772 63.100 -0.039 0.000 0.761 81 P CB 0.024 31.703 31.700 -0.036 0.000 0.734 82 V N 4.824 124.705 119.914 -0.054 0.000 2.427 82 V HA 0.248 4.547 4.120 -0.032 -0.197 0.286 82 V C -1.224 174.838 176.094 -0.052 0.000 1.034 82 V CA -1.816 60.460 62.300 -0.041 0.000 0.893 82 V CB 3.002 34.822 31.823 -0.005 0.000 0.982 82 V HN 0.893 8.934 8.190 -0.069 0.108 0.452 83 R N 6.908 127.396 120.500 -0.021 0.000 2.500 83 R HA 0.965 5.601 4.340 0.003 -0.293 0.299 83 R C -1.816 174.503 176.300 0.032 0.000 1.038 83 R CA -1.901 54.203 56.100 0.005 0.000 0.903 83 R CB 2.509 32.815 30.300 0.009 0.000 1.177 83 R HN 0.484 8.645 8.270 -0.024 0.094 0.455 84 K N 3.943 124.379 120.400 0.059 0.000 2.482 84 K HA 0.825 5.272 4.320 0.077 -0.081 0.257 84 K C -1.861 174.746 176.600 0.011 0.000 0.969 84 K CA -1.675 54.643 56.287 0.051 0.000 0.842 84 K CB 3.723 36.227 32.500 0.007 0.000 1.359 84 K HN -0.148 8.153 8.250 0.085 0.000 0.441 85 H N -0.378 118.706 119.070 0.025 0.000 2.508 85 H HA 0.666 5.453 4.556 0.105 -0.169 0.344 85 H C -0.027 175.360 175.328 0.098 0.000 1.192 85 H CA -1.267 54.874 56.048 0.156 0.000 1.290 85 H CB 3.382 33.356 29.762 0.353 0.000 1.571 85 H HN 0.918 9.330 8.280 0.425 0.123 0.555 86 Y N -2.314 118.329 120.300 0.573 0.000 2.587 86 Y HA 0.062 4.782 4.550 0.284 0.000 0.337 86 Y C -0.841 175.130 175.900 0.117 0.000 1.065 86 Y CA -0.641 57.641 58.100 0.304 0.000 1.126 86 Y CB 3.312 41.828 38.460 0.093 0.000 1.279 86 Y HN -0.263 8.415 8.280 0.664 0.000 0.489 87 N N -0.363 118.381 118.700 0.073 0.000 2.884 87 N HA 0.027 4.473 4.740 -0.491 0.000 0.211 87 N C -2.164 173.187 175.510 -0.265 0.000 1.442 87 N CA 0.473 53.319 53.050 -0.341 0.000 0.757 87 N CB 1.370 39.474 38.487 -0.639 0.000 1.461 87 N HN 0.124 8.639 8.380 0.224 0.000 0.557 88 L N 0.657 121.763 121.223 -0.195 0.000 2.343 88 L HA 0.220 4.303 4.340 -0.428 0.000 0.275 88 L C -0.241 176.586 176.870 -0.071 0.000 1.056 88 L CA -0.802 53.883 54.840 -0.257 0.000 0.804 88 L CB 1.134 43.063 42.059 -0.217 0.000 1.203 88 L HN -0.213 7.932 8.230 -0.141 0.000 0.440 89 F N 0.000 119.882 119.950 -0.113 0.000 2.286 89 F HA 0.000 4.464 4.527 -0.105 0.000 0.279 89 F CA 0.000 57.939 58.000 -0.102 0.000 1.383 89 F CB 0.000 38.956 39.000 -0.074 0.000 1.145 89 F HN 0.000 8.104 8.300 -0.326 0.000 0.574