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 2nr2_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQIFVKTLTG KTITLEVEPS DTIENVKAKI QDKEGIPPDQ QRLIFAGKQL DATA SEQUENCE EDGRTLSDYN IQKESTLHLV LRLRGG 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 4.437 4.480 -0.072 0.000 0.000 1 M C 0.000 176.236 176.300 -0.106 0.000 0.000 1 M CA 0.000 55.255 55.300 -0.076 0.000 0.000 1 M CB 0.000 32.559 32.600 -0.068 0.000 0.000 2 Q N 4.273 123.985 119.800 -0.148 0.000 2.274 2 Q HA 1.049 5.496 4.340 -0.182 -0.216 0.260 2 Q C -0.275 175.544 176.000 -0.301 0.000 0.974 2 Q CA -1.456 54.217 55.803 -0.217 0.000 0.876 2 Q CB 2.081 30.671 28.738 -0.247 0.000 1.297 2 Q HN 0.258 8.443 8.270 -0.142 0.000 0.446 3 I N -4.376 116.012 120.570 -0.303 0.000 2.785 3 I HA 0.573 4.547 4.170 -0.327 0.000 0.302 3 I C -1.932 173.994 176.117 -0.319 0.000 1.069 3 I CA -1.995 59.125 61.300 -0.301 0.000 1.045 3 I CB 3.527 41.425 38.000 -0.171 0.000 1.236 3 I HN 0.323 8.379 8.210 -0.257 0.000 0.429 4 F N 0.969 120.893 119.950 -0.043 0.000 2.404 4 F HA 0.545 5.220 4.527 -0.035 -0.169 0.339 4 F C -0.289 175.473 175.800 -0.063 0.000 1.105 4 F CA -1.841 56.133 58.000 -0.042 0.000 1.087 4 F CB 1.835 40.816 39.000 -0.033 0.000 1.143 4 F HN 0.625 8.923 8.300 -0.004 0.000 0.491 5 V N 3.890 123.889 119.914 0.142 0.000 2.293 5 V HA 0.214 4.494 4.120 0.007 -0.156 0.275 5 V C -1.146 174.973 176.094 0.042 0.000 1.021 5 V CA -0.873 61.455 62.300 0.047 0.000 0.815 5 V CB 1.375 33.212 31.823 0.023 0.000 1.025 5 V HN 1.083 9.254 8.190 0.160 0.115 0.448 6 K N 9.812 130.210 120.400 -0.004 0.000 2.297 6 K HA 0.399 4.861 4.320 0.007 -0.138 0.286 6 K C 0.086 176.707 176.600 0.034 0.000 1.053 6 K CA -1.565 54.723 56.287 0.002 0.000 0.940 6 K CB 1.122 33.609 32.500 -0.022 0.000 1.019 6 K HN 1.147 9.246 8.250 -0.059 0.115 0.475 7 T N 5.034 119.608 114.554 0.035 0.000 2.833 7 T HA 0.086 4.464 4.350 0.046 0.000 0.312 7 T C 0.704 175.434 174.700 0.050 0.000 1.085 7 T CA -0.985 61.139 62.100 0.041 0.000 0.955 7 T CB 1.085 69.969 68.868 0.027 0.000 1.353 7 T HN 0.214 8.469 8.240 0.025 0.000 0.544 8 L N -1.536 119.711 121.223 0.039 0.000 2.007 8 L HA -0.107 4.257 4.340 0.041 0.000 0.205 8 L C 1.179 178.063 176.870 0.022 0.000 1.073 8 L CA 2.452 57.312 54.840 0.032 0.000 0.744 8 L CB -0.449 41.624 42.059 0.023 0.000 0.898 8 L HN 0.255 8.505 8.230 0.033 0.000 0.435 9 T N -6.092 108.472 114.554 0.016 0.000 2.962 9 T HA -0.123 4.232 4.350 0.008 0.000 0.270 9 T C 0.680 175.384 174.700 0.007 0.000 1.088 9 T CA 0.626 62.732 62.100 0.010 0.000 1.127 9 T CB 0.240 69.113 68.868 0.007 0.000 0.883 9 T HN -0.305 7.945 8.240 0.017 0.000 0.493 10 G N 1.579 110.384 108.800 0.008 0.000 2.215 10 G HA2 -0.258 3.703 3.960 0.002 0.000 0.187 10 G HA3 -0.258 3.701 3.960 -0.003 0.000 0.187 10 G C -1.620 173.278 174.900 -0.003 0.000 1.039 10 G CA -0.611 44.489 45.100 0.001 0.000 0.771 10 G HN -0.542 7.724 8.290 0.014 0.032 0.507 11 K N 1.844 122.246 120.400 0.004 0.000 2.234 11 K HA 0.219 4.540 4.320 0.002 0.000 0.282 11 K C -1.244 175.360 176.600 0.008 0.000 1.039 11 K CA -0.685 55.606 56.287 0.007 0.000 0.928 11 K CB 1.026 33.534 32.500 0.013 0.000 1.039 11 K HN -0.490 7.766 8.250 0.010 0.000 0.470 12 T N 6.666 121.225 114.554 0.008 0.000 2.758 12 T HA 0.228 4.728 4.350 0.027 -0.134 0.285 12 T C -0.810 173.935 174.700 0.075 0.000 0.981 12 T CA -0.544 61.571 62.100 0.025 0.000 0.965 12 T CB 0.689 69.535 68.868 -0.036 0.000 0.927 12 T HN 0.201 8.445 8.240 0.007 0.000 0.448 13 I N 6.957 127.586 120.570 0.099 0.000 2.378 13 I HA 0.161 4.375 4.170 0.074 0.000 0.291 13 I C -1.297 174.894 176.117 0.123 0.000 0.992 13 I CA -0.869 60.484 61.300 0.088 0.000 1.154 13 I CB 1.914 39.943 38.000 0.048 0.000 1.315 13 I HN 0.419 8.692 8.210 0.106 0.000 0.448 14 T N 9.629 124.240 114.554 0.095 0.000 2.743 14 T HA 0.487 5.024 4.350 -0.021 -0.199 0.292 14 T C -0.908 173.771 174.700 -0.034 0.000 0.972 14 T CA -0.088 62.025 62.100 0.022 0.000 0.967 14 T CB 0.033 68.910 68.868 0.014 0.000 0.926 14 T HN 0.439 8.729 8.240 0.082 0.000 0.459 15 L N 4.749 125.929 121.223 -0.073 0.000 2.334 15 L HA 0.388 4.701 4.340 -0.046 0.000 0.270 15 L C -1.158 175.656 176.870 -0.094 0.000 1.018 15 L CA -1.298 53.502 54.840 -0.067 0.000 0.811 15 L CB 2.422 44.447 42.059 -0.057 0.000 1.271 15 L HN 0.450 8.621 8.230 -0.098 0.000 0.443 16 E N 2.249 122.406 120.200 -0.071 0.000 2.114 16 E HA 0.491 4.936 4.350 -0.088 -0.148 0.266 16 E C -0.817 175.747 176.600 -0.061 0.000 0.896 16 E CA -1.261 55.097 56.400 -0.071 0.000 0.750 16 E CB 0.939 30.607 29.700 -0.054 0.000 1.121 16 E HN 0.283 8.611 8.360 -0.054 0.000 0.413 17 V N -0.010 119.862 119.914 -0.070 0.000 2.919 17 V HA 0.560 4.651 4.120 -0.049 0.000 0.316 17 V C -1.403 174.659 176.094 -0.054 0.000 1.077 17 V CA -3.600 58.664 62.300 -0.060 0.000 0.977 17 V CB 3.126 34.907 31.823 -0.069 0.000 1.039 17 V HN 0.881 9.021 8.190 -0.084 0.000 0.441 18 E N 2.531 122.705 120.200 -0.043 0.000 2.313 18 E HA 0.417 4.744 4.350 -0.038 0.000 0.272 18 E C -0.873 175.704 176.600 -0.039 0.000 1.038 18 E CA -3.974 52.404 56.400 -0.037 0.000 0.863 18 E CB 1.096 30.780 29.700 -0.028 0.000 1.060 18 E HN 0.219 8.954 8.360 -0.038 -0.397 0.402 19 P HA 0.030 4.422 4.420 -0.046 0.000 0.237 19 P C -0.406 176.879 177.300 -0.025 0.000 1.178 19 P CA 1.416 64.495 63.100 -0.036 0.000 0.766 19 P CB 0.468 32.149 31.700 -0.033 0.000 0.876 20 S N -3.225 112.462 115.700 -0.021 0.000 2.605 20 S HA -0.057 4.406 4.470 -0.013 0.000 0.217 20 S C -1.022 173.570 174.600 -0.014 0.000 0.958 20 S CA 0.084 58.275 58.200 -0.015 0.000 0.919 20 S CB 0.110 63.301 63.200 -0.014 0.000 0.780 20 S HN -0.261 7.960 8.310 -0.023 0.074 0.507 21 D N 2.397 122.786 120.400 -0.018 0.000 2.255 21 D HA 0.228 4.860 4.640 -0.012 0.000 0.249 21 D C -0.754 175.541 176.300 -0.008 0.000 1.078 21 D CA 0.096 54.087 54.000 -0.016 0.000 0.896 21 D CB 1.231 42.016 40.800 -0.024 0.000 1.194 21 D HN -0.483 7.707 8.370 -0.024 0.166 0.429 22 T N -3.076 111.477 114.554 -0.001 0.000 2.849 22 T HA 0.308 4.816 4.350 0.024 -0.144 0.284 22 T C 1.442 176.146 174.700 0.006 0.000 1.004 22 T CA -1.413 60.694 62.100 0.012 0.000 1.021 22 T CB 1.904 70.782 68.868 0.016 0.000 1.013 22 T HN 0.061 8.299 8.240 -0.003 0.000 0.527 23 I N 0.389 120.973 120.570 0.023 0.000 2.264 23 I HA -0.442 3.716 4.170 -0.021 0.000 0.248 23 I C 1.744 177.859 176.117 -0.003 0.000 1.111 23 I CA 0.980 62.282 61.300 0.004 0.000 1.382 23 I CB -2.040 35.965 38.000 0.009 0.000 1.060 23 I HN 0.350 8.590 8.210 0.051 0.000 0.418 24 E N -0.145 120.060 120.200 0.008 0.000 2.086 24 E HA -0.468 3.884 4.350 0.004 0.000 0.200 24 E C 2.034 178.632 176.600 -0.003 0.000 1.012 24 E CA 3.500 59.903 56.400 0.004 0.000 0.812 24 E CB -0.324 29.381 29.700 0.008 0.000 0.743 24 E HN -0.612 7.759 8.360 0.018 0.000 0.453 25 N N -1.912 116.785 118.700 -0.006 0.000 2.396 25 N HA -0.158 4.577 4.740 -0.010 0.000 0.180 25 N C 2.321 177.820 175.510 -0.018 0.000 1.028 25 N CA 2.437 55.480 53.050 -0.011 0.000 0.893 25 N CB -0.557 37.922 38.487 -0.013 0.000 0.967 25 N HN -0.629 7.597 8.380 -0.004 0.152 0.440 26 V N 0.328 120.227 119.914 -0.024 0.000 2.488 26 V HA -0.392 3.707 4.120 -0.035 0.000 0.246 26 V C 1.381 177.462 176.094 -0.023 0.000 1.046 26 V CA 3.399 65.680 62.300 -0.031 0.000 1.053 26 V CB -0.830 30.966 31.823 -0.046 0.000 0.679 26 V HN -0.487 7.561 8.190 -0.022 0.129 0.458 27 K N 0.152 120.542 120.400 -0.017 0.000 2.057 27 K HA -0.215 4.243 4.320 -0.011 -0.144 0.206 27 K C 2.477 179.072 176.600 -0.008 0.000 1.050 27 K CA 3.332 59.613 56.287 -0.010 0.000 0.935 27 K CB -0.441 32.056 32.500 -0.006 0.000 0.715 27 K HN -0.620 7.534 8.250 -0.015 0.087 0.439 28 A N -0.345 122.470 122.820 -0.008 0.000 1.917 28 A HA -0.406 3.911 4.320 -0.005 0.000 0.219 28 A C 1.915 179.494 177.584 -0.009 0.000 1.182 28 A CA 3.292 55.325 52.037 -0.007 0.000 0.633 28 A CB -0.688 18.307 19.000 -0.007 0.000 0.819 28 A HN -0.168 7.976 8.150 -0.009 0.000 0.448 29 K N -2.012 118.381 120.400 -0.012 0.000 2.147 29 K HA -0.309 4.004 4.320 -0.012 0.000 0.205 29 K C 2.426 179.020 176.600 -0.010 0.000 1.049 29 K CA 2.959 59.237 56.287 -0.014 0.000 0.936 29 K CB -0.105 32.382 32.500 -0.021 0.000 0.722 29 K HN -0.689 7.552 8.250 -0.015 0.000 0.446 30 I N -0.322 120.243 120.570 -0.009 0.000 2.584 30 I HA -0.416 3.752 4.170 -0.003 0.000 0.255 30 I C 1.390 177.506 176.117 -0.002 0.000 1.145 30 I CA 3.349 64.646 61.300 -0.004 0.000 1.462 30 I CB -0.081 37.917 38.000 -0.003 0.000 1.102 30 I HN -0.302 7.827 8.210 -0.011 0.074 0.433 31 Q N 1.255 121.053 119.800 -0.002 0.000 2.135 31 Q HA -0.430 4.096 4.340 0.000 -0.186 0.204 31 Q C 2.275 178.274 176.000 -0.001 0.000 0.981 31 Q CA 3.616 59.418 55.803 -0.001 0.000 0.856 31 Q CB -0.300 28.437 28.738 -0.001 0.000 0.902 31 Q HN 0.178 8.445 8.270 -0.004 0.000 0.425 32 D N -1.519 118.879 120.400 -0.003 0.000 2.084 32 D HA -0.233 4.405 4.640 -0.003 0.000 0.194 32 D C 1.743 178.042 176.300 -0.002 0.000 0.990 32 D CA 2.794 56.792 54.000 -0.003 0.000 0.826 32 D CB 0.194 40.991 40.800 -0.006 0.000 0.971 32 D HN -0.603 7.630 8.370 -0.004 0.134 0.453 33 K N -1.727 118.671 120.400 -0.002 0.000 1.980 33 K HA -0.124 4.196 4.320 -0.000 0.000 0.208 33 K C 1.787 178.388 176.600 0.003 0.000 1.043 33 K CA 1.946 58.233 56.287 0.000 0.000 0.938 33 K CB 0.554 33.055 32.500 0.001 0.000 0.724 33 K HN -0.378 7.775 8.250 -0.003 0.095 0.438 34 E N -4.913 115.289 120.200 0.003 0.000 2.244 34 E HA 0.069 4.422 4.350 0.006 0.000 0.196 34 E C 0.795 177.398 176.600 0.004 0.000 0.939 34 E CA 0.082 56.485 56.400 0.005 0.000 0.884 34 E CB 2.304 32.008 29.700 0.006 0.000 0.850 34 E HN 0.121 8.360 8.360 0.002 0.122 0.481 35 G N -2.356 106.446 108.800 0.003 0.000 2.154 35 G HA2 -0.368 3.766 3.960 0.002 0.000 0.186 35 G HA3 -0.368 3.594 3.960 0.003 0.000 0.186 35 G C -0.447 174.454 174.900 0.003 0.000 1.000 35 G CA -0.090 45.011 45.100 0.002 0.000 0.664 35 G HN -0.375 7.916 8.290 0.002 0.000 0.513 36 I N 2.543 123.115 120.570 0.003 0.000 2.471 36 I HA 0.238 4.411 4.170 0.004 0.000 0.286 36 I C -1.502 174.617 176.117 0.003 0.000 1.079 36 I CA -3.712 57.590 61.300 0.004 0.000 1.398 36 I CB -0.805 37.198 38.000 0.005 0.000 1.403 36 I HN -0.597 7.615 8.210 0.003 0.000 0.530 37 P HA 0.359 4.967 4.420 0.002 -0.187 0.272 37 P C -1.385 175.917 177.300 0.003 0.000 1.223 37 P CA -1.635 61.466 63.100 0.003 0.000 0.784 37 P CB -0.205 31.497 31.700 0.003 0.000 0.923 38 P HA -0.045 4.376 4.420 0.003 0.000 0.237 38 P C 0.278 177.581 177.300 0.005 0.000 1.178 38 P CA 1.858 64.960 63.100 0.003 0.000 0.766 38 P CB 0.149 31.851 31.700 0.002 0.000 0.876 39 D N -3.321 117.082 120.400 0.005 0.000 2.123 39 D HA -0.357 4.287 4.640 0.007 0.000 0.196 39 D C 1.144 177.448 176.300 0.007 0.000 0.992 39 D CA 3.237 57.241 54.000 0.006 0.000 0.833 39 D CB 0.159 40.963 40.800 0.006 0.000 0.954 39 D HN 0.399 8.755 8.370 0.005 0.017 0.455 40 Q N -3.338 116.466 119.800 0.007 0.000 2.245 40 Q HA -0.146 4.199 4.340 0.008 0.000 0.201 40 Q C 0.790 176.795 176.000 0.009 0.000 0.955 40 Q CA 1.460 57.268 55.803 0.008 0.000 0.870 40 Q CB 1.089 29.832 28.738 0.007 0.000 0.945 40 Q HN -0.732 7.542 8.270 0.006 0.000 0.461 41 Q N -0.506 119.299 119.800 0.008 0.000 2.276 41 Q HA -0.173 4.173 4.340 0.010 0.000 0.267 41 Q C -0.423 175.582 176.000 0.008 0.000 1.135 41 Q CA 1.035 56.843 55.803 0.008 0.000 0.910 41 Q CB -0.466 28.274 28.738 0.004 0.000 1.271 41 Q HN -0.813 7.362 8.270 0.006 0.099 0.417 42 R N 4.345 124.853 120.500 0.012 0.000 2.407 42 R HA 0.180 4.525 4.340 0.009 0.000 0.303 42 R C -1.738 174.570 176.300 0.014 0.000 0.981 42 R CA -0.848 55.260 56.100 0.012 0.000 0.905 42 R CB 2.414 32.724 30.300 0.017 0.000 1.099 42 R HN 0.890 9.070 8.270 0.015 0.099 0.459 43 L N 2.721 123.945 121.223 0.001 0.000 2.334 43 L HA 0.824 5.339 4.340 0.023 -0.162 0.276 43 L C -1.247 175.632 176.870 0.015 0.000 1.014 43 L CA -1.354 53.486 54.840 -0.001 0.000 0.815 43 L CB 2.966 44.999 42.059 -0.043 0.000 1.268 43 L HN 0.550 8.775 8.230 -0.009 0.000 0.428 44 I N -1.561 119.061 120.570 0.086 0.000 2.545 44 I HA 0.423 4.643 4.170 0.084 0.000 0.292 44 I C -1.453 174.838 176.117 0.290 0.000 1.040 44 I CA -2.108 59.282 61.300 0.151 0.000 1.068 44 I CB 2.217 40.323 38.000 0.177 0.000 1.251 44 I HN 0.343 8.619 8.210 0.110 0.000 0.424 45 F N 7.865 127.837 119.950 0.037 0.000 2.537 45 F HA 0.371 4.920 4.527 0.037 0.000 0.275 45 F C -1.090 174.782 175.800 0.121 0.000 0.947 45 F CA 0.248 58.275 58.000 0.045 0.000 1.238 45 F CB 2.689 41.652 39.000 -0.061 0.000 1.071 45 F HN 0.567 9.016 8.300 0.247 0.000 0.749 46 A N -1.799 120.981 122.820 -0.065 0.000 1.976 46 A HA 0.299 4.497 4.320 -0.203 0.000 0.199 46 A C 0.725 178.282 177.584 -0.045 0.000 2.152 46 A CA 0.242 52.187 52.037 -0.154 0.000 1.086 46 A CB 0.756 19.605 19.000 -0.251 0.000 1.181 46 A HN 0.036 8.237 8.150 0.086 0.000 0.642 47 G N -1.520 107.280 108.800 -0.000 0.000 2.826 47 G HA2 0.057 4.009 3.960 -0.012 0.000 0.197 47 G HA3 0.057 4.022 3.960 0.009 0.000 0.197 47 G C 0.180 175.099 174.900 0.032 0.000 1.072 47 G CA 0.050 45.155 45.100 0.008 0.000 0.733 47 G HN -0.199 8.109 8.290 0.030 0.000 0.674 48 K N 1.334 121.773 120.400 0.066 0.000 2.098 48 K HA 0.126 4.479 4.320 0.056 0.000 0.261 48 K C -0.854 175.778 176.600 0.052 0.000 0.987 48 K CA -0.684 55.647 56.287 0.074 0.000 0.916 48 K CB 0.655 33.233 32.500 0.130 0.000 1.039 48 K HN -0.486 7.818 8.250 0.089 0.000 0.455 49 Q N 3.288 123.114 119.800 0.044 0.000 2.295 49 Q HA 0.114 4.630 4.340 0.008 -0.171 0.259 49 Q C 0.031 176.044 176.000 0.022 0.000 0.976 49 Q CA -0.403 55.413 55.803 0.022 0.000 0.923 49 Q CB 0.516 29.270 28.738 0.027 0.000 1.185 49 Q HN 0.172 8.473 8.270 0.051 0.000 0.410 50 L N 8.009 129.198 121.223 -0.057 0.000 2.367 50 L HA 0.093 4.409 4.340 -0.041 0.000 0.275 50 L C 0.067 176.958 176.870 0.035 0.000 1.129 50 L CA -0.302 54.476 54.840 -0.104 0.000 0.839 50 L CB -0.301 41.531 42.059 -0.377 0.000 1.133 50 L HN -0.067 8.112 8.230 -0.085 0.000 0.453 51 E N 2.542 122.841 120.200 0.164 0.000 2.318 51 E HA 0.032 4.428 4.350 0.077 0.000 0.265 51 E C 0.305 176.973 176.600 0.113 0.000 1.069 51 E CA -0.886 55.588 56.400 0.124 0.000 0.893 51 E CB 1.023 30.795 29.700 0.121 0.000 1.076 51 E HN -0.422 8.129 8.360 0.318 0.000 0.414 52 D N 1.872 122.312 120.400 0.067 0.000 2.097 52 D HA -0.209 4.520 4.640 0.043 -0.063 0.197 52 D C 1.403 177.734 176.300 0.052 0.000 0.984 52 D CA 2.749 56.779 54.000 0.049 0.000 0.826 52 D CB -0.098 40.720 40.800 0.030 0.000 0.973 52 D HN 0.319 8.721 8.370 0.053 0.000 0.460 53 G N -0.234 108.594 108.800 0.046 0.000 3.352 53 G HA2 -0.120 3.856 3.960 0.027 0.000 0.236 53 G HA3 -0.120 3.855 3.960 0.025 0.000 0.236 53 G C -1.262 173.657 174.900 0.033 0.000 1.324 53 G CA -0.133 44.987 45.100 0.034 0.000 1.404 53 G HN 0.255 8.571 8.290 0.043 0.000 0.542 54 R N -1.444 119.094 120.500 0.064 0.000 2.771 54 R HA 0.331 4.674 4.340 0.005 0.000 0.274 54 R C -1.634 174.722 176.300 0.092 0.000 0.987 54 R CA -1.911 54.221 56.100 0.053 0.000 0.908 54 R CB 3.364 33.682 30.300 0.030 0.000 1.213 54 R HN -0.648 7.578 8.270 0.091 0.098 0.468 55 T N -0.903 113.682 114.554 0.051 0.000 2.918 55 T HA 0.321 4.847 4.350 0.047 -0.148 0.283 55 T C 1.363 176.119 174.700 0.094 0.000 1.001 55 T CA -1.575 60.555 62.100 0.050 0.000 1.041 55 T CB 1.546 70.421 68.868 0.012 0.000 1.028 55 T HN 0.077 8.321 8.240 0.007 0.000 0.511 56 L N 1.163 122.412 121.223 0.042 0.000 2.021 56 L HA -0.507 3.836 4.340 0.005 0.000 0.215 56 L C 2.214 179.092 176.870 0.014 0.000 1.074 56 L CA 4.200 59.038 54.840 -0.003 0.000 0.760 56 L CB -0.537 41.482 42.059 -0.067 0.000 0.889 56 L HN 0.125 8.363 8.230 0.013 0.000 0.433 57 S N -2.310 113.392 115.700 0.004 0.000 2.383 57 S HA -0.426 4.045 4.470 0.001 0.000 0.229 57 S C 1.886 176.491 174.600 0.007 0.000 1.030 57 S CA 2.761 60.963 58.200 0.003 0.000 1.002 57 S CB -0.339 62.857 63.200 -0.007 0.000 0.829 57 S HN -0.058 8.248 8.310 -0.006 0.000 0.467 58 D N 2.318 122.712 120.400 -0.011 0.000 2.103 58 D HA -0.263 4.339 4.640 -0.063 0.000 0.190 58 D C 1.862 178.114 176.300 -0.080 0.000 0.997 58 D CA 2.983 56.936 54.000 -0.078 0.000 0.833 58 D CB 0.161 40.863 40.800 -0.164 0.000 0.961 58 D HN -0.766 7.602 8.370 -0.003 0.000 0.447 59 Y N -5.035 115.268 120.300 0.005 0.000 2.483 59 Y HA -0.170 4.424 4.550 0.073 0.000 0.291 59 Y C -0.871 175.079 175.900 0.083 0.000 1.143 59 Y CA 1.603 59.727 58.100 0.040 0.000 1.289 59 Y CB 0.338 38.801 38.460 0.006 0.000 0.983 59 Y HN -0.698 7.636 8.280 0.090 0.000 0.556 60 N N -2.348 116.447 118.700 0.158 0.000 2.771 60 N HA -0.368 4.492 4.740 0.069 -0.078 0.249 60 N C -1.398 174.183 175.510 0.118 0.000 1.069 60 N CA 0.779 53.904 53.050 0.126 0.000 0.688 60 N CB -1.576 36.994 38.487 0.139 0.000 0.928 60 N HN -0.582 7.649 8.380 0.102 0.210 0.551 61 I N -0.498 120.039 120.570 -0.056 0.000 2.325 61 I HA -0.070 3.971 4.170 -0.216 0.000 0.291 61 I C -0.618 175.443 176.117 -0.093 0.000 1.019 61 I CA 0.122 61.272 61.300 -0.250 0.000 1.302 61 I CB -0.258 37.382 38.000 -0.599 0.000 1.401 61 I HN -0.115 8.063 8.210 -0.054 0.000 0.485 62 Q N 6.436 126.231 119.800 -0.009 0.000 2.179 62 Q HA 0.099 4.438 4.340 -0.002 0.000 0.174 62 Q C 0.073 176.057 176.000 -0.027 0.000 1.044 62 Q CA -1.008 54.800 55.803 0.009 0.000 1.105 62 Q CB 1.211 29.984 28.738 0.058 0.000 1.213 62 Q HN -0.268 8.040 8.270 0.062 0.000 0.574 63 K N -0.008 120.380 120.400 -0.020 0.000 2.298 63 K HA -0.250 4.019 4.320 -0.084 0.000 0.280 63 K C 0.029 176.607 176.600 -0.036 0.000 1.032 63 K CA 0.913 57.171 56.287 -0.049 0.000 0.958 63 K CB 0.320 32.801 32.500 -0.032 0.000 0.978 63 K HN -0.004 8.245 8.250 -0.002 0.000 0.472 64 E N 2.369 122.498 120.200 -0.119 0.000 2.271 64 E HA -0.405 3.688 4.350 -0.511 -0.050 0.223 64 E C -1.444 175.218 176.600 0.104 0.000 1.223 64 E CA 1.146 57.461 56.400 -0.142 0.000 0.704 64 E CB -1.416 28.288 29.700 0.008 0.000 1.194 64 E HN 0.587 8.828 8.360 -0.198 0.000 0.375 65 S N -1.931 113.815 115.700 0.077 0.000 2.565 65 S HA 0.241 4.868 4.470 0.263 0.000 0.290 65 S C -1.093 173.665 174.600 0.263 0.000 1.150 65 S CA 0.126 58.452 58.200 0.210 0.000 1.058 65 S CB 2.982 66.273 63.200 0.151 0.000 1.032 65 S HN -0.612 7.670 8.310 -0.046 0.000 0.510 66 T N 6.380 121.106 114.554 0.287 0.000 2.743 66 T HA 0.249 4.908 4.350 0.199 -0.190 0.292 66 T C -0.648 174.077 174.700 0.041 0.000 0.972 66 T CA 0.295 62.487 62.100 0.154 0.000 0.967 66 T CB 0.785 69.680 68.868 0.045 0.000 0.926 66 T HN 0.287 8.706 8.240 0.298 0.000 0.459 67 L N 6.796 127.986 121.223 -0.055 0.000 2.334 67 L HA 0.268 4.672 4.340 -0.037 -0.086 0.275 67 L C -1.111 175.552 176.870 -0.345 0.000 1.036 67 L CA -0.962 53.800 54.840 -0.130 0.000 0.807 67 L CB 2.170 44.190 42.059 -0.064 0.000 1.231 67 L HN 0.850 9.071 8.230 -0.016 0.000 0.438 68 H N 0.691 119.813 119.070 0.085 0.000 2.489 68 H HA 0.488 5.256 4.556 0.045 -0.185 0.322 68 H C -0.781 174.565 175.328 0.031 0.000 1.091 68 H CA -0.916 55.160 56.048 0.048 0.000 1.291 68 H CB 0.992 30.774 29.762 0.033 0.000 1.436 68 H HN 0.891 9.071 8.280 -0.167 0.000 0.480 69 L N 5.146 126.430 121.223 0.102 0.000 2.280 69 L HA 0.572 5.086 4.340 0.051 -0.143 0.287 69 L C -1.590 175.318 176.870 0.063 0.000 1.023 69 L CA -1.228 53.649 54.840 0.061 0.000 0.819 69 L CB 1.286 43.365 42.059 0.034 0.000 1.212 69 L HN 0.449 8.733 8.230 0.090 0.000 0.420 70 V N 8.887 128.833 119.914 0.054 0.000 2.439 70 V HA 0.184 4.327 4.120 0.038 0.000 0.282 70 V C -1.454 174.655 176.094 0.025 0.000 1.039 70 V CA -1.078 61.245 62.300 0.038 0.000 0.913 70 V CB 2.004 33.848 31.823 0.035 0.000 0.983 70 V HN 0.784 9.004 8.190 0.051 0.000 0.460 71 L N 7.174 128.409 121.223 0.020 0.000 2.261 71 L HA 0.184 4.700 4.340 0.014 -0.168 0.289 71 L C -0.430 176.448 176.870 0.012 0.000 1.059 71 L CA -0.984 53.865 54.840 0.015 0.000 0.816 71 L CB 0.227 42.294 42.059 0.013 0.000 1.191 71 L HN 0.410 8.653 8.230 0.021 0.000 0.431 72 R N 5.410 125.917 120.500 0.011 0.000 2.401 72 R HA -0.115 4.230 4.340 0.010 0.000 0.299 72 R C -0.397 175.908 176.300 0.008 0.000 1.064 72 R CA 0.386 56.492 56.100 0.010 0.000 1.000 72 R CB 0.573 30.879 30.300 0.010 0.000 0.973 72 R HN 0.654 8.815 8.270 0.011 0.117 0.438 73 L N 6.079 127.306 121.223 0.007 0.000 2.471 73 L HA 0.003 4.346 4.340 0.006 0.000 0.186 73 L C 0.802 177.675 176.870 0.006 0.000 1.191 73 L CA 2.098 56.942 54.840 0.006 0.000 0.835 73 L CB 0.221 42.283 42.059 0.005 0.000 1.092 73 L HN 0.519 8.753 8.230 0.007 0.000 0.495 74 R N -3.033 117.470 120.500 0.006 0.000 2.191 74 R HA 0.211 4.555 4.340 0.006 0.000 0.187 74 R C -0.393 175.910 176.300 0.006 0.000 1.078 74 R CA -0.309 55.794 56.100 0.006 0.000 1.139 74 R CB 1.227 31.530 30.300 0.005 0.000 1.120 74 R HN -0.033 8.240 8.270 0.005 0.000 0.536 75 G N -1.278 107.526 108.800 0.006 0.000 1.950 75 G HA2 -0.060 3.904 3.960 0.007 0.000 0.231 75 G HA3 -0.060 3.903 3.960 0.006 0.000 0.231 75 G C -2.083 172.820 174.900 0.004 0.000 1.685 75 G CA 0.289 45.392 45.100 0.006 0.000 0.922 75 G HN -0.398 7.895 8.290 0.005 0.000 0.717 76 G N 0.000 108.802 108.800 0.004 0.000 5.446 76 G HA2 0.000 nan 3.960 nan 0.000 0.244 76 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 76 G CA 0.000 45.101 45.100 0.002 0.000 0.502 76 G HN 0.000 8.293 8.290 0.005 0.000 0.925