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 2e5q_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGLTE GQYVLCRWTD GLYYLGKIKR VSSSKQSCLV TFEDNSKYWV DATA SEQUENCE LWKDIQHAGV PGE 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 0.244 1 G HA3 0.000 3.957 3.960 -0.005 0.000 0.244 1 G C 0.000 174.896 174.900 -0.007 0.000 0.946 1 G CA 0.000 45.096 45.100 -0.006 0.000 0.502 2 S N -0.670 115.026 115.700 -0.006 0.000 2.638 2 S HA 0.619 5.085 4.470 -0.007 0.000 0.274 2 S C -0.299 174.299 174.600 -0.004 0.000 1.157 2 S CA -0.487 57.709 58.200 -0.007 0.000 0.826 2 S CB 2.609 65.803 63.200 -0.010 0.000 1.139 2 S HN 0.200 8.507 8.310 -0.005 0.000 0.474 3 S N 0.750 116.449 115.700 -0.003 0.000 2.444 3 S HA 0.122 4.592 4.470 -0.000 0.000 0.223 3 S C -0.062 174.538 174.600 0.001 0.000 1.054 3 S CA 0.884 59.084 58.200 -0.001 0.000 0.947 3 S CB 1.343 64.543 63.200 -0.000 0.000 0.850 3 S HN 0.659 8.966 8.310 -0.004 0.000 0.527 4 G N 1.213 110.013 108.800 0.000 0.000 2.767 4 G HA2 -0.140 3.822 3.960 0.002 0.000 0.228 4 G HA3 -0.140 3.823 3.960 0.005 0.000 0.228 4 G C -1.258 173.644 174.900 0.004 0.000 1.271 4 G CA -0.458 44.643 45.100 0.003 0.000 1.029 4 G HN -0.358 7.932 8.290 -0.001 0.000 0.543 5 S N 1.470 117.170 115.700 0.001 0.000 2.566 5 S HA 0.550 5.023 4.470 0.006 0.000 0.324 5 S C -1.103 173.499 174.600 0.003 0.000 1.081 5 S CA -0.204 57.999 58.200 0.004 0.000 1.105 5 S CB -0.255 62.947 63.200 0.004 0.000 0.981 5 S HN -0.223 8.086 8.310 -0.002 0.000 0.464 6 S N 3.952 119.658 115.700 0.010 0.000 2.597 6 S HA 0.269 4.760 4.470 0.034 0.000 0.274 6 S C -1.169 173.447 174.600 0.027 0.000 1.132 6 S CA 0.127 58.339 58.200 0.019 0.000 0.835 6 S CB 1.283 64.477 63.200 -0.009 0.000 1.092 6 S HN 0.105 8.421 8.310 0.010 0.000 0.457 7 G N 0.825 109.661 108.800 0.060 0.000 2.249 7 G HA2 -0.037 3.903 3.960 -0.035 0.000 0.252 7 G HA3 -0.037 3.906 3.960 -0.029 0.000 0.252 7 G C -2.235 172.647 174.900 -0.030 0.000 1.697 7 G CA -0.391 44.706 45.100 -0.004 0.000 0.916 7 G HN 0.013 8.388 8.290 0.141 0.000 0.725 8 L N 0.389 121.525 121.223 -0.146 0.000 2.475 8 L HA 0.218 4.415 4.340 -0.238 0.000 0.250 8 L C -0.394 176.360 176.870 -0.192 0.000 1.224 8 L CA 0.441 55.142 54.840 -0.231 0.000 0.821 8 L CB 1.106 42.950 42.059 -0.358 0.000 1.141 8 L HN -0.016 8.084 8.230 -0.218 0.000 0.494 9 T N -1.995 112.456 114.554 -0.171 0.000 2.786 9 T HA 0.151 4.436 4.350 -0.108 0.000 0.316 9 T C -1.499 173.146 174.700 -0.092 0.000 1.503 9 T CA -1.408 60.626 62.100 -0.111 0.000 1.019 9 T CB 1.222 70.046 68.868 -0.074 0.000 1.415 9 T HN -0.129 7.994 8.240 -0.196 0.000 0.496 10 E N 0.591 120.755 120.200 -0.059 0.000 2.416 10 E HA -0.274 4.163 4.350 -0.058 -0.122 0.254 10 E C 0.586 177.158 176.600 -0.048 0.000 1.241 10 E CA 1.271 57.642 56.400 -0.049 0.000 0.969 10 E CB 0.529 30.212 29.700 -0.028 0.000 0.999 10 E HN 0.043 8.374 8.360 -0.049 0.000 0.481 11 G N -0.988 107.779 108.800 -0.054 0.000 2.420 11 G HA2 -0.449 3.468 3.960 -0.072 0.000 0.305 11 G HA3 -0.449 3.506 3.960 -0.009 0.000 0.305 11 G C -0.881 174.016 174.900 -0.004 0.000 0.971 11 G CA 0.944 46.022 45.100 -0.038 0.000 0.843 11 G HN 0.271 8.523 8.290 -0.063 0.000 0.512 12 Q N -1.082 118.688 119.800 -0.050 0.000 2.293 12 Q HA 0.136 4.524 4.340 0.080 0.000 0.261 12 Q C -1.148 174.826 176.000 -0.043 0.000 0.960 12 Q CA -1.519 54.278 55.803 -0.010 0.000 0.882 12 Q CB 2.713 31.404 28.738 -0.077 0.000 1.275 12 Q HN -0.766 7.407 8.270 -0.087 0.045 0.445 13 Y N 5.818 126.063 120.300 -0.091 0.000 2.436 13 Y HA 0.500 5.227 4.550 -0.088 -0.230 0.343 13 Y C 0.069 175.907 175.900 -0.102 0.000 1.008 13 Y CA 0.219 58.267 58.100 -0.088 0.000 1.241 13 Y CB -0.184 38.234 38.460 -0.069 0.000 1.153 13 Y HN 0.432 8.909 8.280 0.328 0.000 0.521 14 V N -1.750 118.140 119.914 -0.039 0.000 3.141 14 V HA 0.450 4.642 4.120 -0.014 -0.080 0.312 14 V C -2.474 173.602 176.094 -0.031 0.000 1.157 14 V CA -2.771 59.505 62.300 -0.040 0.000 1.041 14 V CB 3.852 35.625 31.823 -0.083 0.000 1.071 14 V HN 0.968 9.084 8.190 -0.124 0.000 0.441 15 L N -1.152 120.094 121.223 0.038 0.000 2.322 15 L HA 0.528 5.075 4.340 0.003 -0.205 0.279 15 L C -0.796 176.187 176.870 0.188 0.000 1.036 15 L CA -1.593 53.304 54.840 0.095 0.000 0.807 15 L CB 2.842 44.997 42.059 0.159 0.000 1.226 15 L HN 0.385 8.544 8.230 0.062 0.108 0.433 16 C N 1.587 120.994 119.300 0.178 0.000 2.322 16 C HA 0.489 5.320 4.460 0.304 -0.189 0.324 16 C C -1.298 173.882 174.990 0.317 0.000 1.284 16 C CA -1.120 58.080 59.018 0.303 0.000 1.606 16 C CB 2.858 30.865 27.740 0.446 0.000 2.251 16 C HN 0.974 9.139 8.230 0.087 0.118 0.502 17 R N 6.724 127.348 120.500 0.207 0.000 2.248 17 R HA 0.293 4.634 4.340 -0.360 -0.217 0.337 17 R C -0.733 175.681 176.300 0.190 0.000 1.085 17 R CA -0.480 55.594 56.100 -0.044 0.000 0.934 17 R CB 0.486 30.714 30.300 -0.121 0.000 1.034 17 R HN -0.077 8.344 8.270 0.252 0.000 0.465 18 W N 8.262 129.592 121.300 0.051 0.000 2.129 18 W HA -0.002 4.730 4.660 0.121 0.000 0.349 18 W C 0.770 177.305 176.519 0.026 0.000 1.279 18 W CA -0.699 56.719 57.345 0.121 0.000 1.306 18 W CB 1.367 31.017 29.460 0.315 0.000 1.140 18 W HN 0.634 9.006 8.180 0.320 0.000 0.613 19 T N 2.179 116.082 114.554 -1.084 0.000 2.685 19 T HA -0.368 3.677 4.350 -0.508 0.000 0.268 19 T C 0.338 174.803 174.700 -0.392 0.000 1.034 19 T CA 3.098 64.722 62.100 -0.793 0.000 1.149 19 T CB -0.086 68.167 68.868 -1.024 0.000 0.860 19 T HN 0.446 7.300 8.240 -2.310 0.000 0.449 20 D N -2.386 117.855 120.400 -0.265 0.000 2.263 20 D HA -0.156 4.463 4.640 -0.035 0.000 0.208 20 D C 0.391 176.693 176.300 0.004 0.000 0.971 20 D CA 0.992 54.997 54.000 0.009 0.000 0.867 20 D CB 0.107 41.050 40.800 0.238 0.000 0.929 20 D HN -0.018 8.059 8.370 -0.477 0.006 0.492 21 G N -2.652 106.138 108.800 -0.016 0.000 2.135 21 G HA2 -0.338 3.564 3.960 -0.157 0.000 0.183 21 G HA3 -0.338 3.581 3.960 -0.069 0.000 0.183 21 G C -0.976 173.825 174.900 -0.165 0.000 1.004 21 G CA -0.237 44.805 45.100 -0.097 0.000 0.677 21 G HN -0.116 8.000 8.290 0.013 0.182 0.512 22 L N -1.169 120.011 121.223 -0.073 0.000 2.379 22 L HA 0.183 4.415 4.340 -0.180 0.000 0.269 22 L C -0.808 175.824 176.870 -0.397 0.000 1.084 22 L CA -0.745 53.960 54.840 -0.225 0.000 0.802 22 L CB 0.979 42.863 42.059 -0.292 0.000 1.175 22 L HN -0.604 7.705 8.230 0.131 0.000 0.448 23 Y N 0.294 120.440 120.300 -0.258 0.000 2.587 23 Y HA 0.281 5.043 4.550 -0.003 -0.214 0.328 23 Y C -0.362 175.382 175.900 -0.260 0.000 0.980 23 Y CA -1.285 56.727 58.100 -0.146 0.000 1.272 23 Y CB -0.289 38.132 38.460 -0.066 0.000 1.094 23 Y HN 0.072 8.258 8.280 -0.157 0.000 0.503 24 Y N 3.728 124.098 120.300 0.117 0.000 2.313 24 Y HA 0.024 4.586 4.550 0.019 0.000 0.332 24 Y C -0.597 175.133 175.900 -0.283 0.000 1.071 24 Y CA -0.818 57.254 58.100 -0.047 0.000 1.169 24 Y CB 1.348 39.830 38.460 0.037 0.000 1.192 24 Y HN 0.292 8.712 8.280 0.233 0.000 0.487 25 L N 2.862 124.042 121.223 -0.071 0.000 2.436 25 L HA 0.443 4.890 4.340 -0.108 -0.171 0.265 25 L C -0.207 176.452 176.870 -0.351 0.000 1.168 25 L CA 0.052 54.814 54.840 -0.130 0.000 0.815 25 L CB 1.792 43.865 42.059 0.023 0.000 1.109 25 L HN 0.433 8.687 8.230 0.040 0.000 0.462 26 G N 1.720 110.315 108.800 -0.341 0.000 2.673 26 G HA2 0.272 4.173 3.960 -0.344 0.000 0.292 26 G HA3 0.272 3.946 3.960 -0.477 0.000 0.292 26 G C -3.626 171.005 174.900 -0.448 0.000 1.450 26 G CA 0.245 45.102 45.100 -0.405 0.000 0.837 26 G HN 0.357 8.513 8.290 -0.223 0.000 0.505 27 K N 2.904 123.003 120.400 -0.501 0.000 2.281 27 K HA 0.539 4.667 4.320 -0.652 -0.199 0.272 27 K C 0.599 177.029 176.600 -0.284 0.000 1.048 27 K CA -2.255 53.693 56.287 -0.564 0.000 0.898 27 K CB 2.264 34.352 32.500 -0.687 0.000 1.128 27 K HN 0.411 8.310 8.250 -0.386 0.119 0.460 28 I N 10.867 131.312 120.570 -0.208 0.000 2.849 28 I HA -0.383 3.830 4.170 -0.107 -0.107 0.288 28 I C -0.822 175.225 176.117 -0.117 0.000 1.156 28 I CA 1.921 63.144 61.300 -0.127 0.000 1.394 28 I CB -1.481 36.460 38.000 -0.099 0.000 1.462 28 I HN 1.065 9.042 8.210 -0.220 0.101 0.587 29 K N 8.991 129.313 120.400 -0.130 0.000 2.076 29 K HA -0.111 4.150 4.320 -0.098 0.000 0.204 29 K C -0.005 176.553 176.600 -0.069 0.000 1.051 29 K CA 0.919 57.139 56.287 -0.112 0.000 0.949 29 K CB 0.777 33.190 32.500 -0.144 0.000 0.726 29 K HN 0.659 8.728 8.250 -0.152 0.090 0.443 30 R N -2.504 117.957 120.500 -0.065 0.000 2.867 30 R HA 0.196 4.560 4.340 0.041 0.000 0.268 30 R C -2.428 173.947 176.300 0.126 0.000 1.014 30 R CA -1.161 54.958 56.100 0.032 0.000 0.946 30 R CB 3.137 33.472 30.300 0.059 0.000 1.208 30 R HN -0.516 7.683 8.270 -0.118 0.000 0.477 31 V N 2.253 122.291 119.914 0.207 0.000 2.482 31 V HA 0.227 4.556 4.120 0.348 0.000 0.295 31 V C -1.339 174.973 176.094 0.363 0.000 1.026 31 V CA -0.946 61.521 62.300 0.278 0.000 0.856 31 V CB 1.481 33.383 31.823 0.131 0.000 1.001 31 V HN 0.220 8.520 8.190 0.185 0.000 0.424 32 S N 6.208 122.204 115.700 0.493 0.000 2.509 32 S HA 0.285 4.893 4.470 0.229 0.000 0.297 32 S C -0.452 174.343 174.600 0.325 0.000 1.118 32 S CA -0.964 57.416 58.200 0.299 0.000 1.074 32 S CB 1.877 65.099 63.200 0.037 0.000 1.038 32 S HN 0.463 9.062 8.310 0.648 0.099 0.498 33 S N 5.641 121.450 115.700 0.181 0.000 2.502 33 S HA -0.062 4.521 4.470 0.188 0.000 0.228 33 S C 1.890 176.431 174.600 -0.098 0.000 1.061 33 S CA 2.478 60.748 58.200 0.116 0.000 0.935 33 S CB -0.286 63.016 63.200 0.169 0.000 0.809 33 S HN 0.534 8.919 8.310 0.125 0.000 0.510 34 S N 4.748 120.399 115.700 -0.082 0.000 2.393 34 S HA -0.257 4.157 4.470 -0.095 0.000 0.235 34 S C 0.678 175.163 174.600 -0.192 0.000 1.061 34 S CA 3.380 61.505 58.200 -0.124 0.000 1.129 34 S CB -0.344 62.780 63.200 -0.127 0.000 1.011 34 S HN 0.355 8.643 8.310 -0.038 0.000 0.436 35 K N -0.753 119.497 120.400 -0.249 0.000 2.832 35 K HA 0.219 4.388 4.320 -0.252 0.000 0.211 35 K C -1.612 174.732 176.600 -0.427 0.000 1.112 35 K CA -1.510 54.606 56.287 -0.286 0.000 1.108 35 K CB -0.777 31.568 32.500 -0.257 0.000 0.899 35 K HN 0.003 8.106 8.250 -0.246 0.000 0.464 36 Q N -2.183 117.221 119.800 -0.659 0.000 2.358 36 Q HA -0.478 2.677 4.340 -2.108 -0.079 0.318 36 Q C -1.112 174.047 176.000 -1.402 0.000 1.243 36 Q CA 1.250 56.102 55.803 -1.584 0.000 0.949 36 Q CB -2.206 25.652 28.738 -1.466 0.000 1.224 36 Q HN 0.202 7.968 8.270 -0.507 0.199 0.473 37 S N -4.300 111.203 115.700 -0.330 0.000 2.766 37 S HA 0.575 5.311 4.470 0.250 -0.116 0.307 37 S C -0.633 174.451 174.600 0.807 0.000 1.121 37 S CA -2.158 56.191 58.200 0.248 0.000 0.980 37 S CB 3.837 67.135 63.200 0.164 0.000 1.159 37 S HN -0.855 7.309 8.310 -0.226 0.011 0.546 38 C N -0.819 118.990 119.300 0.849 0.000 2.931 38 C HA 0.075 5.043 4.460 0.758 -0.053 0.370 38 C C -1.739 173.391 174.990 0.234 0.000 1.071 38 C CA -0.356 59.044 59.018 0.637 0.000 1.266 38 C CB 4.168 32.139 27.740 0.385 0.000 1.691 38 C HN 0.128 8.838 8.230 0.799 0.000 0.511 39 L N 6.803 127.860 121.223 -0.277 0.000 2.536 39 L HA 0.044 3.769 4.340 -1.025 0.000 0.282 39 L C -1.832 174.864 176.870 -0.291 0.000 1.174 39 L CA -0.068 54.331 54.840 -0.734 0.000 0.989 39 L CB 0.171 41.684 42.059 -0.908 0.000 1.311 39 L HN 0.129 8.229 8.230 -0.056 0.096 0.455 40 V N 7.064 126.902 119.914 -0.127 0.000 2.432 40 V HA 0.097 4.293 4.120 -0.091 -0.130 0.275 40 V C -0.287 175.799 176.094 -0.015 0.000 1.043 40 V CA -1.807 60.479 62.300 -0.024 0.000 0.925 40 V CB -0.023 31.875 31.823 0.124 0.000 0.985 40 V HN -0.164 7.980 8.190 -0.077 0.000 0.466 41 T N 10.396 124.887 114.554 -0.105 0.000 2.875 41 T HA 0.377 4.841 4.350 -0.171 -0.217 0.307 41 T C 0.484 175.167 174.700 -0.029 0.000 1.013 41 T CA 0.622 62.651 62.100 -0.120 0.000 0.970 41 T CB -0.183 68.580 68.868 -0.175 0.000 0.986 41 T HN 0.523 8.527 8.240 -0.160 0.139 0.536 42 F N 7.417 127.196 119.950 -0.283 0.000 2.532 42 F HA -0.126 4.561 4.527 -0.080 -0.208 0.323 42 F C 1.734 177.459 175.800 -0.124 0.000 1.234 42 F CA -0.347 57.561 58.000 -0.154 0.000 1.323 42 F CB 0.141 39.072 39.000 -0.115 0.000 1.183 42 F HN 0.495 8.938 8.300 0.238 0.000 0.589 43 E N -0.694 119.571 120.200 0.109 0.000 2.401 43 E HA -0.256 4.116 4.350 0.037 0.000 0.199 43 E C -0.205 176.428 176.600 0.055 0.000 1.023 43 E CA 2.226 58.667 56.400 0.068 0.000 0.859 43 E CB -0.235 29.518 29.700 0.088 0.000 0.780 43 E HN 0.174 8.605 8.360 0.118 0.000 0.523 44 D N -2.146 118.295 120.400 0.067 0.000 2.538 44 D HA 0.100 4.747 4.640 0.011 0.000 0.234 44 D C -0.624 175.645 176.300 -0.053 0.000 1.191 44 D CA -0.600 53.406 54.000 0.010 0.000 0.828 44 D CB -1.020 39.787 40.800 0.012 0.000 0.981 44 D HN -0.183 8.193 8.370 0.142 0.079 0.490 45 N N -1.483 117.183 118.700 -0.056 0.000 2.686 45 N HA -0.457 4.228 4.740 -0.090 0.000 0.249 45 N C -1.621 173.791 175.510 -0.163 0.000 1.082 45 N CA 1.532 54.526 53.050 -0.092 0.000 0.725 45 N CB -0.460 37.988 38.487 -0.065 0.000 1.009 45 N HN -0.227 8.029 8.380 -0.027 0.108 0.545 46 S N -1.608 113.934 115.700 -0.263 0.000 2.607 46 S HA 0.235 4.494 4.470 -0.353 0.000 0.303 46 S C -1.782 172.378 174.600 -0.735 0.000 1.086 46 S CA -1.065 56.839 58.200 -0.494 0.000 0.995 46 S CB 3.425 66.260 63.200 -0.607 0.000 1.084 46 S HN -0.755 7.389 8.310 -0.212 0.039 0.507 47 K N 1.759 121.698 120.400 -0.768 0.000 2.358 47 K HA 0.626 4.803 4.320 -0.588 -0.210 0.260 47 K C -0.725 175.450 176.600 -0.708 0.000 0.956 47 K CA -0.837 55.048 56.287 -0.669 0.000 0.834 47 K CB 2.019 34.252 32.500 -0.444 0.000 1.102 47 K HN 0.042 7.927 8.250 -0.607 0.000 0.431 48 Y N 2.781 122.890 120.300 -0.318 0.000 2.350 48 Y HA 0.219 4.640 4.550 -0.215 0.000 0.338 48 Y C -0.873 174.978 175.900 -0.081 0.000 0.961 48 Y CA -2.111 55.837 58.100 -0.254 0.000 1.100 48 Y CB 1.981 40.171 38.460 -0.450 0.000 1.179 48 Y HN 0.007 8.028 8.280 -0.433 0.000 0.454 49 W N 4.315 125.732 121.300 0.195 0.000 2.666 49 W HA -0.043 4.714 4.660 0.163 0.000 0.365 49 W C -0.678 175.956 176.519 0.192 0.000 1.224 49 W CA 0.157 57.600 57.345 0.164 0.000 1.515 49 W CB -0.472 29.053 29.460 0.108 0.000 1.562 49 W HN 0.260 8.628 8.180 0.313 0.000 0.455 50 V N 2.920 123.127 119.914 0.488 0.000 2.483 50 V HA 0.164 4.500 4.120 0.360 0.000 0.295 50 V C -0.639 175.693 176.094 0.397 0.000 1.035 50 V CA -1.462 61.084 62.300 0.410 0.000 0.896 50 V CB 2.112 34.189 31.823 0.423 0.000 0.986 50 V HN -0.301 8.163 8.190 0.456 0.000 0.447 51 L N 3.212 124.606 121.223 0.286 0.000 2.397 51 L HA -0.055 4.506 4.340 0.156 -0.127 0.271 51 L C 1.937 179.019 176.870 0.355 0.000 1.148 51 L CA 0.305 55.270 54.840 0.208 0.000 0.825 51 L CB 0.233 42.335 42.059 0.071 0.000 1.117 51 L HN 0.361 8.737 8.230 0.245 0.000 0.456 52 W N 1.683 123.067 121.300 0.141 0.000 2.321 52 W HA -0.380 4.371 4.660 0.151 0.000 0.285 52 W C 2.222 178.821 176.519 0.133 0.000 1.213 52 W CA 1.770 59.198 57.345 0.138 0.000 1.205 52 W CB -1.900 27.631 29.460 0.118 0.000 1.134 52 W HN 0.970 9.223 8.180 0.122 0.000 0.549 53 K N -3.996 116.584 120.400 0.301 0.000 2.097 53 K HA -0.240 4.205 4.320 0.209 0.000 0.205 53 K C 0.328 177.049 176.600 0.202 0.000 1.050 53 K CA 2.357 58.767 56.287 0.205 0.000 0.938 53 K CB -0.780 31.793 32.500 0.121 0.000 0.718 53 K HN -0.128 8.216 8.250 0.237 0.049 0.442 54 D N -1.153 119.377 120.400 0.217 0.000 2.460 54 D HA 0.220 4.975 4.640 0.192 0.000 0.229 54 D C -1.453 175.009 176.300 0.270 0.000 1.170 54 D CA -0.409 53.721 54.000 0.217 0.000 0.827 54 D CB 0.303 41.219 40.800 0.192 0.000 0.973 54 D HN -0.089 8.304 8.370 0.227 0.114 0.496 55 I N -0.514 120.226 120.570 0.284 0.000 2.420 55 I HA 0.407 4.906 4.170 0.264 -0.170 0.282 55 I C -1.291 174.992 176.117 0.276 0.000 1.019 55 I CA -1.061 60.402 61.300 0.272 0.000 1.130 55 I CB 1.290 39.445 38.000 0.258 0.000 1.262 55 I HN -0.822 7.375 8.210 0.284 0.183 0.454 56 Q N 7.084 127.048 119.800 0.273 0.000 2.227 56 Q HA 0.184 4.686 4.340 0.270 0.000 0.245 56 Q C -0.940 175.200 176.000 0.233 0.000 0.926 56 Q CA -1.989 53.962 55.803 0.247 0.000 0.895 56 Q CB 3.313 32.145 28.738 0.157 0.000 1.230 56 Q HN 0.544 8.893 8.270 0.289 0.095 0.450 57 H N 4.595 123.672 119.070 0.012 0.000 2.969 57 H HA -0.018 4.543 4.556 0.009 0.000 0.269 57 H C -0.688 174.628 175.328 -0.020 0.000 1.223 57 H CA -1.016 55.031 56.048 -0.001 0.000 1.400 57 H CB -0.169 29.589 29.762 -0.007 0.000 1.500 57 H HN 0.340 8.808 8.280 0.313 0.000 0.486 58 A N 4.766 127.620 122.820 0.056 0.000 2.540 58 A HA -0.097 4.217 4.320 -0.009 0.000 0.239 58 A C -0.269 177.326 177.584 0.019 0.000 1.061 58 A CA 1.121 53.170 52.037 0.021 0.000 0.758 58 A CB 0.631 19.649 19.000 0.030 0.000 0.991 58 A HN 0.050 8.218 8.150 0.031 0.000 0.502 59 G N 2.031 110.828 108.800 -0.005 0.000 2.384 59 G HA2 -0.051 3.897 3.960 -0.020 0.000 0.113 59 G HA3 -0.051 3.911 3.960 0.003 0.000 0.113 59 G C -1.544 173.343 174.900 -0.021 0.000 1.224 59 G CA -0.162 44.932 45.100 -0.010 0.000 1.126 59 G HN 0.097 8.373 8.290 -0.022 0.000 0.461 60 V N 0.481 120.385 119.914 -0.015 0.000 2.539 60 V HA 0.405 4.509 4.120 -0.026 0.000 0.292 60 V C -1.170 174.910 176.094 -0.023 0.000 1.045 60 V CA -3.156 59.131 62.300 -0.021 0.000 0.945 60 V CB 1.078 32.890 31.823 -0.018 0.000 0.993 60 V HN 0.024 8.210 8.190 -0.007 0.000 0.464 61 P HA -0.029 4.366 4.420 -0.041 0.000 0.239 61 P C -0.512 176.772 177.300 -0.027 0.000 1.184 61 P CA -0.216 62.863 63.100 -0.034 0.000 0.760 61 P CB 0.290 31.969 31.700 -0.035 0.000 0.884 62 G N -1.105 107.682 108.800 -0.021 0.000 2.911 62 G HA2 -0.153 3.797 3.960 -0.016 0.000 0.686 62 G HA3 -0.153 3.795 3.960 -0.020 0.000 0.686 62 G C -1.813 173.077 174.900 -0.016 0.000 1.136 62 G CA -0.721 44.368 45.100 -0.018 0.000 0.764 62 G HN -0.101 8.086 8.290 -0.020 0.090 0.626 63 E N 0.000 120.192 120.200 -0.013 0.000 2.725 63 E HA 0.000 4.343 4.350 -0.012 0.000 0.291 63 E CA 0.000 56.393 56.400 -0.012 0.000 0.976 63 E CB 0.000 29.693 29.700 -0.011 0.000 0.812 63 E HN 0.000 8.352 8.360 -0.013 0.000 0.440