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 2ct3_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGTPY RAMYQYRPQN EDELELREGD RVDVMQQCDD GWFVGVSRRT DATA SEQUENCE QKFGTFPGNY VAPVSGPSSG 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 G HA2 0.000 nan 3.960 nan 0.000 0.000 1 G HA3 0.000 3.959 3.960 -0.001 0.000 0.000 1 G C 0.000 174.899 174.900 -0.002 0.000 0.000 1 G CA 0.000 45.099 45.100 -0.001 0.000 0.000 2 S N 0.476 116.175 115.700 -0.002 0.000 2.547 2 S HA 0.181 4.649 4.470 -0.003 0.000 0.270 2 S C -0.450 174.149 174.600 -0.001 0.000 1.150 2 S CA -0.559 57.639 58.200 -0.003 0.000 0.850 2 S CB 1.951 65.147 63.200 -0.005 0.000 1.118 2 S HN -0.347 7.963 8.310 -0.001 0.000 0.461 3 S N 1.646 117.345 115.700 -0.002 0.000 2.569 3 S HA 0.034 4.506 4.470 0.002 0.000 0.274 3 S C -0.220 174.381 174.600 0.002 0.000 1.353 3 S CA 0.328 58.528 58.200 0.001 0.000 1.023 3 S CB 0.595 63.796 63.200 0.000 0.000 0.876 3 S HN 0.120 8.428 8.310 -0.003 0.000 0.540 4 G N 0.557 109.361 108.800 0.006 0.000 2.509 4 G HA2 0.161 4.125 3.960 0.008 0.000 0.328 4 G HA3 0.161 4.128 3.960 0.012 0.000 0.328 4 G C -1.159 173.749 174.900 0.014 0.000 1.194 4 G CA -0.684 44.421 45.100 0.009 0.000 0.967 4 G HN -0.117 8.177 8.290 0.007 0.000 0.488 5 S N 0.329 116.041 115.700 0.021 0.000 2.452 5 S HA 0.167 4.653 4.470 0.027 0.000 0.284 5 S C -0.285 174.338 174.600 0.039 0.000 1.171 5 S CA 0.271 58.490 58.200 0.032 0.000 1.064 5 S CB 0.665 63.891 63.200 0.043 0.000 0.967 5 S HN -0.038 8.284 8.310 0.021 0.000 0.484 6 S N 4.999 120.723 115.700 0.039 0.000 2.438 6 S HA 0.278 4.771 4.470 0.038 0.000 0.316 6 S C -0.411 174.219 174.600 0.049 0.000 1.084 6 S CA -0.498 57.725 58.200 0.039 0.000 1.107 6 S CB 1.089 64.306 63.200 0.030 0.000 0.981 6 S HN 0.260 8.592 8.310 0.037 0.000 0.466 7 G N 2.982 111.815 108.800 0.054 0.000 2.730 7 G HA2 0.483 4.490 3.960 0.055 0.000 0.289 7 G HA3 0.483 4.519 3.960 0.071 -0.034 0.289 7 G C -1.513 173.426 174.900 0.065 0.000 1.341 7 G CA 0.002 45.138 45.100 0.061 0.000 0.932 7 G HN 0.113 8.434 8.290 0.051 0.000 0.481 8 T N 2.637 117.244 114.554 0.088 0.000 2.829 8 T HA 0.457 4.854 4.350 0.079 0.000 0.282 8 T C -2.120 172.710 174.700 0.216 0.000 0.990 8 T CA -1.868 60.311 62.100 0.132 0.000 1.028 8 T CB 0.786 69.767 68.868 0.188 0.000 0.951 8 T HN 0.209 8.492 8.240 0.071 0.000 0.460 9 P HA 0.130 4.728 4.420 0.116 -0.108 0.271 9 P C -1.595 175.751 177.300 0.078 0.000 1.216 9 P CA -0.180 62.975 63.100 0.091 0.000 0.771 9 P CB 0.541 32.239 31.700 -0.004 0.000 0.864 10 Y N 0.489 120.758 120.300 -0.052 0.000 2.715 10 Y HA 0.368 4.977 4.550 -0.067 -0.100 0.331 10 Y C -1.034 174.833 175.900 -0.055 0.000 1.197 10 Y CA -1.051 57.014 58.100 -0.059 0.000 1.079 10 Y CB 5.593 44.020 38.460 -0.054 0.000 1.298 10 Y HN 0.746 9.140 8.280 0.191 0.000 0.477 11 R N 0.329 120.893 120.500 0.106 0.000 2.564 11 R HA 0.748 5.327 4.340 0.005 -0.235 0.284 11 R C -2.104 174.202 176.300 0.009 0.000 1.031 11 R CA -1.607 54.502 56.100 0.015 0.000 0.904 11 R CB 4.627 34.901 30.300 -0.043 0.000 1.199 11 R HN 0.517 8.886 8.270 0.165 0.000 0.443 12 A N 7.334 130.136 122.820 -0.030 0.000 2.544 12 A HA 0.317 4.732 4.320 0.006 -0.092 0.301 12 A C 0.184 177.694 177.584 -0.123 0.000 1.368 12 A CA -0.588 51.427 52.037 -0.037 0.000 1.045 12 A CB -0.061 18.918 19.000 -0.035 0.000 1.129 12 A HN 1.070 9.084 8.150 -0.038 0.113 0.540 13 M N 4.421 123.858 119.600 -0.271 0.000 2.195 13 M HA -0.351 3.845 4.480 -0.474 0.000 0.260 13 M C 0.131 175.902 176.300 -0.881 0.000 1.066 13 M CA 3.968 58.847 55.300 -0.702 0.000 1.089 13 M CB 0.278 32.212 32.600 -1.110 0.000 1.377 13 M HN 0.209 8.323 8.290 -0.174 0.071 0.411 14 Y N -7.081 113.258 120.300 0.065 0.000 2.588 14 Y HA 0.166 4.750 4.550 0.056 0.000 0.343 14 Y C -1.873 174.151 175.900 0.207 0.000 1.065 14 Y CA -1.854 56.301 58.100 0.091 0.000 1.038 14 Y CB 1.542 40.004 38.460 0.003 0.000 1.297 14 Y HN -0.817 7.365 8.280 -0.125 0.023 0.467 15 Q N 0.298 120.298 119.800 0.333 0.000 2.352 15 Q HA -0.171 4.330 4.340 0.195 -0.044 0.260 15 Q C -1.714 174.497 176.000 0.352 0.000 0.976 15 Q CA -0.004 55.950 55.803 0.252 0.000 0.881 15 Q CB 1.133 29.960 28.738 0.148 0.000 1.235 15 Q HN 0.016 8.467 8.270 0.302 0.000 0.419 16 Y N 6.536 126.880 120.300 0.074 0.000 2.509 16 Y HA 0.188 4.718 4.550 -0.033 0.000 0.341 16 Y C -1.601 174.277 175.900 -0.035 0.000 1.038 16 Y CA -1.364 56.703 58.100 -0.055 0.000 1.089 16 Y CB 3.279 41.597 38.460 -0.238 0.000 1.241 16 Y HN 0.628 8.913 8.280 0.221 0.127 0.468 17 R N 5.669 125.653 120.500 -0.859 0.000 2.402 17 R HA 0.381 4.540 4.340 -0.302 0.000 0.290 17 R C -2.525 173.333 176.300 -0.736 0.000 1.321 17 R CA -3.055 52.707 56.100 -0.564 0.000 1.283 17 R CB 0.767 30.876 30.300 -0.317 0.000 1.111 17 R HN 0.200 7.638 8.270 -1.386 0.000 0.578 18 P HA 0.080 4.718 4.420 -0.022 -0.230 0.271 18 P C -0.209 177.059 177.300 -0.053 0.000 1.233 18 P CA -0.427 62.621 63.100 -0.086 0.000 0.764 18 P CB 0.627 32.425 31.700 0.163 0.000 0.825 19 Q N 2.642 122.428 119.800 -0.024 0.000 2.212 19 Q HA 0.079 4.403 4.340 -0.026 0.000 0.213 19 Q C -0.810 175.202 176.000 0.021 0.000 0.874 19 Q CA 0.060 55.856 55.803 -0.012 0.000 0.965 19 Q CB 0.246 28.975 28.738 -0.016 0.000 1.074 19 Q HN 0.113 8.570 8.270 0.003 -0.184 0.473 20 N N -1.818 116.910 118.700 0.046 0.000 2.521 20 N HA 0.020 4.781 4.740 0.036 0.000 0.269 20 N C -0.438 175.113 175.510 0.068 0.000 1.079 20 N CA -0.385 52.695 53.050 0.050 0.000 0.980 20 N CB 1.459 39.975 38.487 0.048 0.000 1.667 20 N HN -0.751 7.561 8.380 0.060 0.104 0.498 21 E N 3.316 123.551 120.200 0.058 0.000 2.169 21 E HA -0.450 3.940 4.350 0.067 0.000 0.202 21 E C 0.200 176.855 176.600 0.091 0.000 1.016 21 E CA 2.931 59.372 56.400 0.068 0.000 0.817 21 E CB -0.427 29.307 29.700 0.058 0.000 0.736 21 E HN 0.469 8.856 8.360 0.045 0.000 0.462 22 D N -0.396 120.055 120.400 0.086 0.000 2.123 22 D HA -0.212 4.496 4.640 0.113 0.000 0.196 22 D C 0.525 176.896 176.300 0.117 0.000 0.992 22 D CA 2.218 56.276 54.000 0.096 0.000 0.833 22 D CB 0.517 41.356 40.800 0.065 0.000 0.954 22 D HN -0.688 7.916 8.370 0.070 -0.192 0.455 23 E N -2.205 118.082 120.200 0.145 0.000 2.354 23 E HA 0.034 4.737 4.350 0.232 -0.213 0.269 23 E C -0.489 176.242 176.600 0.219 0.000 1.036 23 E CA -0.355 56.182 56.400 0.229 0.000 0.876 23 E CB 0.635 30.538 29.700 0.338 0.000 1.009 23 E HN -0.114 8.214 8.360 0.128 0.109 0.416 24 L N 3.707 125.082 121.223 0.254 0.000 2.289 24 L HA 0.112 4.520 4.340 0.114 0.000 0.285 24 L C -0.349 176.591 176.870 0.116 0.000 1.049 24 L CA -0.931 53.998 54.840 0.148 0.000 0.804 24 L CB 1.313 43.440 42.059 0.114 0.000 1.195 24 L HN -0.336 8.096 8.230 0.337 0.000 0.428 25 E N 5.273 125.519 120.200 0.077 0.000 2.383 25 E HA -0.072 4.399 4.350 0.201 0.000 0.264 25 E C -1.340 175.249 176.600 -0.019 0.000 1.050 25 E CA 0.080 56.528 56.400 0.081 0.000 0.896 25 E CB 1.141 30.865 29.700 0.039 0.000 0.982 25 E HN 0.171 8.566 8.360 0.059 0.000 0.424 26 L N 1.008 122.249 121.223 0.030 0.000 2.393 26 L HA 0.391 4.668 4.340 -0.104 0.000 0.260 26 L C -1.797 175.096 176.870 0.037 0.000 1.002 26 L CA -1.117 53.703 54.840 -0.033 0.000 0.818 26 L CB 3.563 45.575 42.059 -0.077 0.000 1.369 26 L HN -0.458 7.845 8.230 0.123 0.000 0.412 27 R N 0.717 121.225 120.500 0.013 0.000 2.628 27 R HA 0.177 4.555 4.340 0.063 0.000 0.288 27 R C -1.805 174.512 176.300 0.028 0.000 0.980 27 R CA -2.015 54.105 56.100 0.034 0.000 0.891 27 R CB 3.070 33.377 30.300 0.013 0.000 1.188 27 R HN 0.145 8.399 8.270 -0.026 0.000 0.450 28 E N 5.973 126.204 120.200 0.051 0.000 2.603 28 E HA -0.517 4.017 4.350 0.001 -0.183 0.242 28 E C 0.573 177.166 176.600 -0.012 0.000 1.083 28 E CA 1.538 57.952 56.400 0.023 0.000 0.950 28 E CB -0.680 29.053 29.700 0.055 0.000 0.952 28 E HN 0.445 8.850 8.360 0.075 0.000 0.498 29 G N 6.739 115.514 108.800 -0.042 0.000 2.164 29 G HA2 -0.503 3.424 3.960 -0.055 0.000 0.212 29 G HA3 -0.503 3.439 3.960 -0.031 0.000 0.212 29 G C -1.469 173.412 174.900 -0.032 0.000 1.031 29 G CA -0.217 44.859 45.100 -0.041 0.000 0.730 29 G HN 0.809 8.951 8.290 -0.062 0.110 0.501 30 D N -0.779 119.599 120.400 -0.035 0.000 2.248 30 D HA 0.204 4.827 4.640 -0.029 0.000 0.246 30 D C -0.833 175.444 176.300 -0.039 0.000 1.027 30 D CA -1.767 52.212 54.000 -0.036 0.000 0.853 30 D CB 2.273 43.047 40.800 -0.043 0.000 1.243 30 D HN -0.451 7.894 8.370 -0.041 0.000 0.462 31 R N 2.610 123.092 120.500 -0.030 0.000 2.389 31 R HA 0.312 4.838 4.340 -0.006 -0.190 0.295 31 R C -0.867 175.419 176.300 -0.024 0.000 1.075 31 R CA -0.479 55.612 56.100 -0.015 0.000 1.005 31 R CB 0.175 30.470 30.300 -0.007 0.000 0.987 31 R HN 0.358 8.612 8.270 -0.027 0.000 0.452 32 V N 2.481 122.402 119.914 0.012 0.000 2.680 32 V HA 0.143 4.224 4.120 -0.066 0.000 0.309 32 V C -1.325 174.819 176.094 0.084 0.000 1.052 32 V CA -0.736 61.560 62.300 -0.007 0.000 0.908 32 V CB 3.669 35.449 31.823 -0.072 0.000 1.001 32 V HN 0.642 8.736 8.190 0.056 0.129 0.431 33 D N 6.011 126.454 120.400 0.071 0.000 2.493 33 D HA 0.366 5.225 4.640 0.113 -0.152 0.235 33 D C -0.194 176.156 176.300 0.083 0.000 1.117 33 D CA -0.849 53.207 54.000 0.093 0.000 0.930 33 D CB 0.462 41.312 40.800 0.083 0.000 1.010 33 D HN 0.618 9.012 8.370 0.041 0.000 0.514 34 V N 4.096 124.013 119.914 0.004 0.000 2.655 34 V HA -0.343 3.731 4.120 -0.077 0.000 0.300 34 V C -0.877 175.185 176.094 -0.052 0.000 1.044 34 V CA 2.175 64.385 62.300 -0.151 0.000 1.095 34 V CB 0.330 31.749 31.823 -0.673 0.000 0.952 34 V HN 0.227 8.442 8.190 0.041 0.000 0.485 35 M N 5.386 124.972 119.600 -0.023 0.000 2.999 35 M HA 0.238 4.748 4.480 0.050 0.000 0.246 35 M C 0.421 176.740 176.300 0.031 0.000 1.478 35 M CA 0.387 55.716 55.300 0.048 0.000 1.243 35 M CB 1.274 33.967 32.600 0.156 0.000 1.213 35 M HN 0.459 8.594 8.290 -0.057 0.120 0.564 36 Q N -0.791 119.021 119.800 0.021 0.000 2.413 36 Q HA 0.237 4.603 4.340 0.043 0.000 0.276 36 Q C -2.223 173.814 176.000 0.063 0.000 1.099 36 Q CA -1.212 54.615 55.803 0.041 0.000 0.814 36 Q CB 3.828 32.604 28.738 0.063 0.000 1.379 36 Q HN -0.007 8.263 8.270 -0.001 0.000 0.436 37 Q N 2.820 122.687 119.800 0.112 0.000 2.333 37 Q HA 0.271 4.857 4.340 0.410 0.000 0.265 37 Q C -0.604 175.462 176.000 0.110 0.000 0.989 37 Q CA -1.110 54.831 55.803 0.231 0.000 0.842 37 Q CB 1.889 30.799 28.738 0.288 0.000 1.262 37 Q HN 0.246 8.567 8.270 0.085 0.000 0.451 38 C N 5.766 125.097 119.300 0.052 0.000 2.605 38 C HA -0.118 4.344 4.460 0.005 0.000 0.404 38 C C 1.104 176.093 174.990 -0.001 0.000 1.284 38 C CA 0.869 59.889 59.018 0.003 0.000 2.199 38 C CB 2.101 29.833 27.740 -0.013 0.000 2.647 38 C HN 0.751 8.900 8.230 0.041 0.105 0.604 39 D N 3.856 124.253 120.400 -0.004 0.000 2.108 39 D HA -0.378 4.271 4.640 0.014 0.000 0.190 39 D C 1.068 177.366 176.300 -0.003 0.000 0.995 39 D CA 2.880 56.881 54.000 0.001 0.000 0.834 39 D CB -0.651 40.145 40.800 -0.007 0.000 0.967 39 D HN 0.171 8.534 8.370 -0.012 0.000 0.446 40 D N -0.346 120.049 120.400 -0.008 0.000 2.149 40 D HA -0.219 4.427 4.640 0.009 0.000 0.194 40 D C 0.900 177.208 176.300 0.013 0.000 1.001 40 D CA 1.675 55.683 54.000 0.013 0.000 0.849 40 D CB 0.011 40.824 40.800 0.023 0.000 0.939 40 D HN 0.088 8.444 8.370 -0.024 0.000 0.449 41 G N -4.972 103.810 108.800 -0.030 0.000 3.259 41 G HA2 -0.215 3.638 3.960 -0.178 0.000 0.217 41 G HA3 -0.215 3.649 3.960 -0.160 0.000 0.217 41 G C -0.637 173.937 174.900 -0.544 0.000 0.993 41 G CA -0.472 44.510 45.100 -0.198 0.000 0.836 41 G HN -0.360 7.822 8.290 -0.016 0.099 0.514 42 W N 0.727 121.704 121.300 -0.539 0.000 2.131 42 W HA -0.260 4.063 4.660 -0.692 -0.079 0.357 42 W C -0.840 175.192 176.519 -0.811 0.000 1.312 42 W CA 1.959 58.921 57.345 -0.639 0.000 1.334 42 W CB 0.397 29.630 29.460 -0.379 0.000 1.238 42 W HN -0.479 7.828 8.180 0.212 0.000 0.626 43 F N -4.320 115.454 119.950 -0.294 0.000 2.563 43 F HA 0.479 4.927 4.527 -0.321 -0.113 0.316 43 F C -1.107 174.208 175.800 -0.809 0.000 1.076 43 F CA -1.679 56.006 58.000 -0.526 0.000 0.921 43 F CB 3.797 42.411 39.000 -0.643 0.000 1.209 43 F HN 0.230 8.232 8.300 -0.497 0.000 0.462 44 V N 0.722 120.427 119.914 -0.349 0.000 2.409 44 V HA 0.629 4.500 4.120 -0.636 -0.133 0.290 44 V C -1.225 174.678 176.094 -0.317 0.000 1.017 44 V CA -1.183 60.864 62.300 -0.422 0.000 0.841 44 V CB 0.986 32.687 31.823 -0.203 0.000 1.003 44 V HN 0.771 8.876 8.190 -0.141 0.000 0.426 45 G N 6.232 114.855 108.800 -0.296 0.000 2.871 45 G HA2 0.726 4.677 3.960 -0.015 0.000 0.282 45 G HA3 0.726 4.914 3.960 0.085 -0.178 0.282 45 G C -3.163 171.713 174.900 -0.040 0.000 1.212 45 G CA -0.136 44.930 45.100 -0.056 0.000 0.812 45 G HN -0.188 7.932 8.290 -0.285 0.000 0.547 46 V N -1.905 118.080 119.914 0.118 0.000 2.769 46 V HA 0.837 5.183 4.120 0.093 -0.170 0.312 46 V C -1.538 174.578 176.094 0.037 0.000 1.061 46 V CA -2.519 59.850 62.300 0.116 0.000 0.931 46 V CB 4.531 36.468 31.823 0.190 0.000 1.010 46 V HN 0.375 8.535 8.190 0.133 0.110 0.433 47 S N 2.586 118.283 115.700 -0.005 0.000 2.645 47 S HA 0.185 4.577 4.470 -0.129 0.000 0.266 47 S C 0.467 175.057 174.600 -0.017 0.000 1.258 47 S CA -0.192 57.970 58.200 -0.065 0.000 0.990 47 S CB 1.425 64.577 63.200 -0.079 0.000 0.967 47 S HN 0.358 8.685 8.310 0.028 0.000 0.556 48 R N 1.573 122.055 120.500 -0.029 0.000 2.472 48 R HA 0.186 4.530 4.340 0.006 0.000 0.279 48 R C 0.247 176.543 176.300 -0.008 0.000 0.953 48 R CA -0.443 55.652 56.100 -0.008 0.000 1.088 48 R CB -0.422 29.872 30.300 -0.009 0.000 1.197 48 R HN 0.394 8.630 8.270 -0.056 0.000 0.536 49 R N -0.963 119.529 120.500 -0.013 0.000 2.167 49 R HA 0.052 4.390 4.340 -0.004 0.000 0.195 49 R C 0.917 177.218 176.300 0.002 0.000 1.027 49 R CA 1.870 57.966 56.100 -0.007 0.000 1.114 49 R CB 1.204 31.495 30.300 -0.014 0.000 1.075 49 R HN -0.414 7.779 8.270 -0.023 0.064 0.538 50 T N -3.527 111.030 114.554 0.004 0.000 3.054 50 T HA 0.075 4.435 4.350 0.016 0.000 0.255 50 T C -0.923 173.795 174.700 0.030 0.000 1.035 50 T CA -0.357 61.753 62.100 0.017 0.000 0.941 50 T CB 1.636 70.515 68.868 0.019 0.000 1.026 50 T HN -0.409 7.829 8.240 -0.004 0.000 0.533 51 Q N -3.532 116.286 119.800 0.030 0.000 2.461 51 Q HA -0.403 4.145 4.340 0.050 -0.178 0.273 51 Q C -0.738 175.309 176.000 0.077 0.000 1.163 51 Q CA 1.056 56.888 55.803 0.049 0.000 0.929 51 Q CB -2.214 26.550 28.738 0.042 0.000 1.334 51 Q HN 0.190 8.418 8.270 0.018 0.052 0.499 52 K N -3.019 117.430 120.400 0.081 0.000 2.106 52 K HA 0.135 4.535 4.320 0.133 0.000 0.246 52 K C -2.096 174.616 176.600 0.187 0.000 0.987 52 K CA -1.349 55.012 56.287 0.122 0.000 0.904 52 K CB 2.212 34.768 32.500 0.093 0.000 1.071 52 K HN -1.054 7.206 8.250 0.054 0.022 0.453 53 F N 0.305 120.298 119.950 0.072 0.000 2.495 53 F HA 0.707 5.467 4.527 0.121 -0.160 0.327 53 F C -1.128 174.741 175.800 0.116 0.000 1.103 53 F CA -1.489 56.569 58.000 0.096 0.000 0.949 53 F CB 3.439 42.481 39.000 0.070 0.000 1.142 53 F HN 0.058 8.540 8.300 0.303 0.000 0.457 54 G N 5.899 114.415 108.800 -0.474 0.000 2.435 54 G HA2 0.145 4.043 3.960 -0.074 0.000 0.296 54 G HA3 0.145 4.256 3.960 0.028 -0.135 0.296 54 G C -3.050 171.702 174.900 -0.246 0.000 1.240 54 G CA 0.660 45.641 45.100 -0.197 0.000 0.872 54 G HN 0.132 7.942 8.290 -0.799 0.000 0.480 55 T N 1.293 115.839 114.554 -0.013 0.000 2.841 55 T HA 0.800 5.081 4.350 -0.331 -0.129 0.283 55 T C -1.496 173.341 174.700 0.228 0.000 1.000 55 T CA -2.620 59.453 62.100 -0.045 0.000 0.977 55 T CB 1.589 70.442 68.868 -0.025 0.000 0.979 55 T HN -0.302 7.981 8.240 0.071 0.000 0.446 56 F N 1.414 121.429 119.950 0.107 0.000 2.626 56 F HA 0.698 5.086 4.527 -0.231 0.000 0.311 56 F C -2.924 172.289 175.800 -0.978 0.000 1.088 56 F CA -3.498 54.307 58.000 -0.324 0.000 0.949 56 F CB 1.004 39.743 39.000 -0.435 0.000 1.322 56 F HN 0.382 8.172 8.300 -0.850 0.000 0.461 57 P HA 0.091 2.404 4.420 -3.512 0.000 0.269 57 P C 0.286 177.107 177.300 -0.799 0.000 1.263 57 P CA 0.015 61.849 63.100 -2.109 0.000 0.813 57 P CB -0.185 30.594 31.700 -1.534 0.000 0.868 58 G N 4.652 112.988 108.800 -0.774 0.000 2.516 58 G HA2 -0.393 3.726 3.960 0.265 0.000 0.221 58 G HA3 -0.393 3.074 3.960 -0.821 0.000 0.221 58 G C 0.391 175.287 174.900 -0.006 0.000 1.107 58 G CA 1.831 46.776 45.100 -0.258 0.000 0.747 58 G HN 0.375 7.973 8.290 -1.154 0.000 0.567 59 N N -0.901 117.735 118.700 -0.107 0.000 2.520 59 N HA -0.165 4.600 4.740 0.040 0.000 0.185 59 N C -0.207 175.404 175.510 0.169 0.000 1.068 59 N CA 1.598 54.674 53.050 0.043 0.000 0.911 59 N CB -0.297 38.193 38.487 0.005 0.000 0.961 59 N HN 0.209 8.322 8.380 -0.340 0.063 0.446 60 Y N -3.667 116.650 120.300 0.028 0.000 2.503 60 Y HA -0.029 4.787 4.550 0.444 0.000 0.277 60 Y C -0.476 175.461 175.900 0.061 0.000 1.102 60 Y CA 0.931 59.131 58.100 0.166 0.000 1.261 60 Y CB 1.130 39.642 38.460 0.088 0.000 1.096 60 Y HN 0.164 8.453 8.280 0.326 0.186 0.546 61 V N -6.739 113.329 119.914 0.257 0.000 3.093 61 V HA 0.887 5.258 4.120 0.115 -0.182 0.320 61 V C -1.359 174.902 176.094 0.279 0.000 1.093 61 V CA -3.344 59.095 62.300 0.232 0.000 1.016 61 V CB 3.810 35.825 31.823 0.320 0.000 1.096 61 V HN -0.959 7.291 8.190 0.292 0.116 0.452 62 A N -1.951 121.031 122.820 0.269 0.000 2.549 62 A HA 0.534 5.016 4.320 0.271 0.000 0.297 62 A C -2.996 174.498 177.584 -0.150 0.000 1.061 62 A CA -2.483 49.648 52.037 0.157 0.000 0.690 62 A CB 2.283 21.291 19.000 0.013 0.000 1.287 62 A HN 0.298 8.593 8.150 0.242 0.000 0.402 63 P HA 0.090 3.100 4.420 -2.349 0.000 0.268 63 P C -0.363 176.617 177.300 -0.533 0.000 1.282 63 P CA -0.439 61.995 63.100 -1.111 0.000 0.880 63 P CB -0.554 30.738 31.700 -0.679 0.000 0.971 64 V N 4.813 124.448 119.914 -0.466 0.000 2.719 64 V HA -0.263 3.742 4.120 -0.192 0.000 0.252 64 V C 0.710 176.685 176.094 -0.200 0.000 1.065 64 V CA 1.572 63.728 62.300 -0.240 0.000 1.086 64 V CB -0.099 31.627 31.823 -0.161 0.000 0.700 64 V HN 0.058 7.892 8.190 -0.594 0.000 0.467 65 S N -1.484 114.070 115.700 -0.242 0.000 2.400 65 S HA -0.281 4.120 4.470 -0.116 0.000 0.234 65 S C 0.897 175.426 174.600 -0.120 0.000 1.049 65 S CA 2.400 60.506 58.200 -0.157 0.000 1.039 65 S CB 0.265 63.371 63.200 -0.157 0.000 0.856 65 S HN -0.415 7.653 8.310 -0.358 0.028 0.465 66 G N 0.109 108.827 108.800 -0.137 0.000 2.512 66 G HA2 -0.150 3.753 3.960 -0.095 0.000 0.210 66 G HA3 -0.150 3.764 3.960 -0.076 0.000 0.210 66 G C -2.780 172.075 174.900 -0.075 0.000 1.295 66 G CA -0.641 44.402 45.100 -0.094 0.000 0.934 66 G HN -0.811 7.350 8.290 -0.188 0.016 0.554 67 P HA 0.061 4.460 4.420 -0.034 0.000 0.267 67 P C -1.460 175.821 177.300 -0.032 0.000 1.328 67 P CA 0.166 63.245 63.100 -0.036 0.000 0.990 67 P CB -0.837 30.847 31.700 -0.027 0.000 1.168 68 S N 3.975 119.657 115.700 -0.031 0.000 2.638 68 S HA 0.228 4.684 4.470 -0.022 0.000 0.298 68 S C -0.068 174.525 174.600 -0.012 0.000 1.111 68 S CA -0.802 57.384 58.200 -0.023 0.000 1.027 68 S CB 1.680 64.864 63.200 -0.027 0.000 1.064 68 S HN -0.137 8.153 8.310 -0.034 0.000 0.525 69 S N 1.197 116.892 115.700 -0.007 0.000 2.489 69 S HA 0.209 4.679 4.470 -0.001 0.000 0.291 69 S C 0.011 174.613 174.600 0.002 0.000 1.151 69 S CA -0.242 57.957 58.200 -0.002 0.000 1.082 69 S CB 0.479 63.678 63.200 -0.002 0.000 1.019 69 S HN 0.155 8.460 8.310 -0.009 0.000 0.492 70 G N 0.000 108.804 108.800 0.006 0.000 5.446 70 G HA2 0.000 nan 3.960 nan 0.000 0.244 70 G HA3 0.000 3.968 3.960 0.013 0.000 0.244 70 G CA 0.000 45.106 45.100 0.010 0.000 0.502 70 G HN 0.000 8.293 8.290 0.006 0.000 0.925