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 1uhf_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGGEE YIALYPYSSV EPGDLTFTEG EEILVTQKDG EWWTGSIGDR DATA SEQUENCE SGIFPSNYVK PKDSGPSSG 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 3.958 3.960 -0.003 0.000 0.000 1 G C 0.000 174.898 174.900 -0.004 0.000 0.000 1 G CA 0.000 45.098 45.100 -0.003 0.000 0.000 2 S N 0.089 115.787 115.700 -0.004 0.000 3.760 2 S HA -0.106 4.362 4.470 -0.004 0.000 0.734 2 S C -1.334 173.263 174.600 -0.004 0.000 1.581 2 S CA 0.236 58.434 58.200 -0.004 0.000 1.575 2 S CB 0.758 63.955 63.200 -0.005 0.000 0.391 2 S HN -0.096 8.212 8.310 -0.003 0.000 0.901 3 S N 1.618 117.316 115.700 -0.004 0.000 2.609 3 S HA 0.192 4.660 4.470 -0.004 0.000 0.250 3 S C -1.073 173.525 174.600 -0.004 0.000 1.112 3 S CA 0.384 58.582 58.200 -0.004 0.000 1.102 3 S CB 1.063 64.261 63.200 -0.003 0.000 1.124 3 S HN 0.006 8.313 8.310 -0.004 0.000 0.460 4 G N 3.025 111.822 108.800 -0.005 0.000 2.322 4 G HA2 0.164 4.120 3.960 -0.006 0.000 0.309 4 G HA3 0.164 4.119 3.960 -0.007 0.000 0.309 4 G C -0.396 174.501 174.900 -0.005 0.000 1.121 4 G CA -0.371 44.726 45.100 -0.006 0.000 0.886 4 G HN 0.092 8.379 8.290 -0.005 0.000 0.447 5 S N 1.027 116.724 115.700 -0.005 0.000 2.499 5 S HA 0.261 4.729 4.470 -0.002 0.000 0.279 5 S C -0.441 174.157 174.600 -0.004 0.000 1.219 5 S CA -0.175 58.023 58.200 -0.003 0.000 1.062 5 S CB 0.464 63.663 63.200 -0.002 0.000 0.978 5 S HN 0.108 8.415 8.310 -0.005 0.000 0.489 6 S N 2.109 117.808 115.700 -0.002 0.000 2.638 6 S HA 0.569 5.037 4.470 -0.003 0.000 0.274 6 S C -1.786 172.816 174.600 0.002 0.000 1.157 6 S CA -0.142 58.057 58.200 -0.002 0.000 0.826 6 S CB 1.690 64.887 63.200 -0.005 0.000 1.139 6 S HN 0.203 8.512 8.310 -0.001 0.000 0.474 7 G N -0.484 108.320 108.800 0.006 0.000 2.433 7 G HA2 -0.010 3.956 3.960 0.010 0.000 0.306 7 G HA3 -0.010 3.958 3.960 0.013 0.000 0.306 7 G C -1.718 173.195 174.900 0.022 0.000 1.627 7 G CA 0.753 45.860 45.100 0.012 0.000 0.893 7 G HN 0.263 8.556 8.290 0.005 0.000 0.648 8 G N 1.103 109.919 108.800 0.026 0.000 2.726 8 G HA2 -0.331 3.651 3.960 0.036 0.000 0.261 8 G HA3 -0.331 3.700 3.960 0.055 -0.038 0.261 8 G C -1.120 173.816 174.900 0.060 0.000 1.352 8 G CA -0.194 44.933 45.100 0.044 0.000 0.906 8 G HN -0.074 8.227 8.290 0.019 0.000 0.566 9 E N 2.405 122.674 120.200 0.116 0.000 2.145 9 E HA 0.189 4.591 4.350 0.086 0.000 0.270 9 E C -1.149 175.585 176.600 0.223 0.000 0.906 9 E CA -0.910 55.595 56.400 0.174 0.000 0.761 9 E CB 2.094 31.984 29.700 0.317 0.000 1.116 9 E HN 0.587 8.889 8.360 0.134 0.138 0.408 10 E N 5.742 125.982 120.200 0.066 0.000 2.217 10 E HA 0.109 4.612 4.350 0.066 -0.114 0.279 10 E C -1.020 175.538 176.600 -0.069 0.000 1.068 10 E CA 0.705 57.115 56.400 0.018 0.000 0.882 10 E CB 0.387 30.062 29.700 -0.042 0.000 1.039 10 E HN 0.627 8.988 8.360 0.000 0.000 0.418 11 Y N 4.490 124.747 120.300 -0.071 0.000 2.499 11 Y HA 0.817 5.481 4.550 -0.057 -0.148 0.347 11 Y C -1.312 174.479 175.900 -0.181 0.000 0.987 11 Y CA -1.144 56.898 58.100 -0.098 0.000 1.044 11 Y CB 4.903 43.313 38.460 -0.083 0.000 1.245 11 Y HN 1.102 9.359 8.280 0.144 0.110 0.461 12 I N 0.685 121.240 120.570 -0.025 0.000 2.377 12 I HA 0.657 4.965 4.170 -0.127 -0.215 0.293 12 I C -0.568 175.474 176.117 -0.126 0.000 0.987 12 I CA -2.861 58.380 61.300 -0.098 0.000 1.185 12 I CB 2.324 40.269 38.000 -0.092 0.000 1.341 12 I HN 0.870 8.960 8.210 -0.010 0.113 0.455 13 A N 7.481 130.193 122.820 -0.180 0.000 2.438 13 A HA 0.237 4.646 4.320 -0.159 -0.185 0.280 13 A C 0.557 178.089 177.584 -0.087 0.000 1.160 13 A CA -0.602 51.362 52.037 -0.122 0.000 0.821 13 A CB -0.059 18.930 19.000 -0.019 0.000 1.101 13 A HN 0.105 8.145 8.150 -0.184 0.000 0.515 14 L N 4.729 125.848 121.223 -0.174 0.000 2.083 14 L HA -0.260 3.823 4.340 -0.428 0.000 0.209 14 L C -0.051 176.361 176.870 -0.764 0.000 1.083 14 L CA 2.670 57.179 54.840 -0.551 0.000 0.752 14 L CB 0.336 41.951 42.059 -0.741 0.000 0.899 14 L HN 0.168 8.339 8.230 -0.098 0.000 0.433 15 Y N -6.351 114.002 120.300 0.087 0.000 2.553 15 Y HA 0.243 4.842 4.550 0.081 0.000 0.347 15 Y C -2.506 173.551 175.900 0.261 0.000 1.019 15 Y CA -3.816 54.359 58.100 0.125 0.000 1.032 15 Y CB 1.087 39.575 38.460 0.047 0.000 1.284 15 Y HN -0.757 7.621 8.280 0.175 0.007 0.466 16 P HA -0.028 4.697 4.420 0.269 -0.144 0.275 16 P C -2.039 175.379 177.300 0.197 0.000 1.276 16 P CA -0.111 63.133 63.100 0.239 0.000 0.782 16 P CB -0.120 31.665 31.700 0.142 0.000 0.851 17 Y N 7.861 128.080 120.300 -0.135 0.000 2.342 17 Y HA 0.100 4.586 4.550 -0.106 0.000 0.338 17 Y C -2.379 173.288 175.900 -0.388 0.000 0.965 17 Y CA -1.344 56.572 58.100 -0.307 0.000 1.159 17 Y CB 2.138 40.237 38.460 -0.602 0.000 1.157 17 Y HN 0.007 8.263 8.280 -0.040 0.000 0.486 18 S N 6.989 122.330 115.700 -0.599 0.000 2.498 18 S HA 0.278 4.522 4.470 -0.376 0.000 0.324 18 S C -1.267 172.980 174.600 -0.588 0.000 1.071 18 S CA -1.671 56.253 58.200 -0.459 0.000 1.113 18 S CB 1.197 64.254 63.200 -0.238 0.000 0.976 18 S HN 0.090 8.076 8.310 -0.539 0.000 0.462 19 S N 4.407 119.824 115.700 -0.472 0.000 2.462 19 S HA 0.285 4.515 4.470 -0.400 0.000 0.294 19 S C 0.811 175.323 174.600 -0.147 0.000 1.144 19 S CA -0.878 57.132 58.200 -0.317 0.000 1.088 19 S CB 1.662 64.787 63.200 -0.124 0.000 1.009 19 S HN 0.072 8.176 8.310 -0.343 0.000 0.484 20 V N -2.405 117.440 119.914 -0.116 0.000 2.809 20 V HA -0.040 4.039 4.120 -0.069 0.000 0.256 20 V C 0.079 176.152 176.094 -0.037 0.000 1.080 20 V CA 1.459 63.718 62.300 -0.069 0.000 1.102 20 V CB 0.285 32.072 31.823 -0.061 0.000 0.705 20 V HN 0.267 8.379 8.190 -0.129 0.000 0.475 21 E N 1.481 121.666 120.200 -0.024 0.000 2.266 21 E HA 0.213 4.561 4.350 -0.003 0.000 0.277 21 E C -1.423 175.190 176.600 0.022 0.000 1.018 21 E CA -2.565 53.836 56.400 0.002 0.000 0.840 21 E CB 0.347 30.052 29.700 0.009 0.000 1.082 21 E HN -0.161 8.149 8.360 -0.032 0.031 0.395 22 P HA 0.067 4.512 4.420 0.042 0.000 0.245 22 P C -0.667 176.670 177.300 0.061 0.000 1.212 22 P CA 0.246 63.370 63.100 0.039 0.000 0.774 22 P CB 0.591 32.308 31.700 0.029 0.000 0.999 23 G N -1.263 107.574 108.800 0.062 0.000 2.404 23 G HA2 -0.120 3.882 3.960 0.071 0.000 0.213 23 G HA3 -0.120 3.876 3.960 0.060 0.000 0.213 23 G C -0.669 174.310 174.900 0.131 0.000 1.189 23 G CA -0.141 45.006 45.100 0.078 0.000 0.796 23 G HN -0.260 7.976 8.290 0.049 0.084 0.532 24 D N 1.290 121.789 120.400 0.164 0.000 2.351 24 D HA 0.003 4.978 4.640 0.296 -0.158 0.251 24 D C -0.952 175.510 176.300 0.270 0.000 1.137 24 D CA 0.492 54.659 54.000 0.279 0.000 0.879 24 D CB 1.607 42.648 40.800 0.402 0.000 1.181 24 D HN -0.694 7.754 8.370 0.131 0.000 0.448 25 L N 4.684 126.115 121.223 0.346 0.000 2.499 25 L HA -0.059 4.434 4.340 0.254 0.000 0.273 25 L C -1.339 175.703 176.870 0.287 0.000 1.195 25 L CA 1.055 56.104 54.840 0.349 0.000 0.882 25 L CB 1.021 43.352 42.059 0.454 0.000 1.133 25 L HN 0.336 8.773 8.230 0.404 0.036 0.483 26 T N 2.816 117.475 114.554 0.174 0.000 2.767 26 T HA 0.156 4.529 4.350 -0.176 -0.128 0.284 26 T C -0.971 173.792 174.700 0.106 0.000 0.973 26 T CA -1.361 60.739 62.100 0.001 0.000 0.996 26 T CB 0.679 69.542 68.868 -0.009 0.000 0.927 26 T HN -0.309 8.037 8.240 0.177 0.000 0.456 27 F N 1.027 121.046 119.950 0.115 0.000 2.713 27 F HA 0.486 5.042 4.527 0.048 0.000 0.311 27 F C -2.561 173.288 175.800 0.081 0.000 1.141 27 F CA -1.653 56.387 58.000 0.068 0.000 0.939 27 F CB 1.498 40.513 39.000 0.024 0.000 1.325 27 F HN 0.023 7.911 8.300 -0.687 0.000 0.453 28 T N -4.280 110.470 114.554 0.326 0.000 2.937 28 T HA 0.140 4.608 4.350 0.196 0.000 0.283 28 T C -0.932 173.921 174.700 0.256 0.000 1.012 28 T CA -2.548 59.688 62.100 0.227 0.000 0.997 28 T CB 1.652 70.593 68.868 0.121 0.000 1.136 28 T HN 0.190 8.605 8.240 0.291 0.000 0.551 29 E N 1.419 121.724 120.200 0.174 0.000 2.366 29 E HA -0.476 4.113 4.350 0.121 -0.167 0.266 29 E C 0.790 177.414 176.600 0.040 0.000 1.015 29 E CA 1.744 58.204 56.400 0.099 0.000 0.906 29 E CB -0.256 29.477 29.700 0.056 0.000 0.979 29 E HN 0.069 8.520 8.360 0.150 0.000 0.443 30 G N 7.775 116.573 108.800 -0.004 0.000 2.284 30 G HA2 -0.421 3.510 3.960 -0.048 0.000 0.216 30 G HA3 -0.421 3.531 3.960 -0.012 0.000 0.216 30 G C -0.346 174.537 174.900 -0.028 0.000 1.009 30 G CA -0.306 44.780 45.100 -0.025 0.000 0.625 30 G HN 0.647 8.816 8.290 -0.025 0.105 0.501 31 E N 2.010 122.208 120.200 -0.004 0.000 2.459 31 E HA -0.169 4.177 4.350 -0.007 0.000 0.264 31 E C -0.960 175.586 176.600 -0.090 0.000 1.055 31 E CA 1.132 57.520 56.400 -0.020 0.000 0.957 31 E CB 0.764 30.485 29.700 0.035 0.000 0.952 31 E HN -0.531 7.775 8.360 0.040 0.077 0.448 32 E N 1.222 121.375 120.200 -0.078 0.000 2.055 32 E HA 0.369 4.797 4.350 -0.107 -0.141 0.274 32 E C -0.849 175.678 176.600 -0.121 0.000 0.949 32 E CA -0.850 55.495 56.400 -0.092 0.000 0.775 32 E CB 0.552 30.220 29.700 -0.052 0.000 1.097 32 E HN 0.275 8.607 8.360 -0.047 0.000 0.404 33 I N 4.336 124.785 120.570 -0.201 0.000 2.331 33 I HA 0.146 4.343 4.170 -0.187 -0.139 0.292 33 I C -1.492 174.578 176.117 -0.078 0.000 0.998 33 I CA -0.539 60.611 61.300 -0.250 0.000 1.267 33 I CB 1.896 39.508 38.000 -0.647 0.000 1.386 33 I HN 1.013 8.993 8.210 -0.219 0.098 0.476 34 L N 9.165 130.379 121.223 -0.014 0.000 2.270 34 L HA 0.524 5.097 4.340 0.090 -0.178 0.286 34 L C -1.941 175.000 176.870 0.117 0.000 1.059 34 L CA -1.333 53.544 54.840 0.062 0.000 0.839 34 L CB 0.932 43.018 42.059 0.045 0.000 1.221 34 L HN 0.885 8.989 8.230 -0.022 0.113 0.431 35 V N 7.444 127.472 119.914 0.190 0.000 2.649 35 V HA 0.205 4.662 4.120 0.279 -0.170 0.292 35 V C 0.197 176.373 176.094 0.136 0.000 1.055 35 V CA 0.850 63.288 62.300 0.231 0.000 1.023 35 V CB 0.960 32.959 31.823 0.293 0.000 0.992 35 V HN 1.173 9.411 8.190 0.247 0.100 0.480 36 T N 4.602 119.218 114.554 0.103 0.000 3.340 36 T HA 0.147 4.515 4.350 0.030 0.000 0.272 36 T C 0.257 174.958 174.700 0.001 0.000 0.965 36 T CA 0.600 62.727 62.100 0.045 0.000 1.040 36 T CB 1.617 70.517 68.868 0.053 0.000 1.183 36 T HN 0.283 8.604 8.240 0.135 0.000 0.478 37 Q N 2.587 122.401 119.800 0.022 0.000 2.333 37 Q HA 0.203 4.515 4.340 -0.046 0.000 0.265 37 Q C -1.854 174.126 176.000 -0.033 0.000 0.989 37 Q CA -0.625 55.171 55.803 -0.011 0.000 0.842 37 Q CB 2.259 31.010 28.738 0.022 0.000 1.262 37 Q HN -0.588 7.724 8.270 0.071 0.000 0.451 38 K N 5.446 125.751 120.400 -0.158 0.000 2.464 38 K HA 0.212 4.490 4.320 -0.069 0.000 0.252 38 K C -1.815 174.748 176.600 -0.062 0.000 1.000 38 K CA -0.413 55.692 56.287 -0.303 0.000 0.951 38 K CB 1.269 33.140 32.500 -1.048 0.000 1.183 38 K HN 0.397 8.546 8.250 -0.168 0.000 0.445 39 D N 5.867 126.350 120.400 0.139 0.000 2.454 39 D HA 0.120 4.795 4.640 0.060 0.000 0.225 39 D C -0.068 176.352 176.300 0.200 0.000 1.081 39 D CA -0.308 53.763 54.000 0.119 0.000 0.864 39 D CB 1.324 42.172 40.800 0.080 0.000 1.040 39 D HN -0.404 8.105 8.370 0.231 0.000 0.517 40 G N 5.149 114.056 108.800 0.178 0.000 2.531 40 G HA2 -0.517 3.532 3.960 0.148 0.000 0.274 40 G HA3 -0.517 3.529 3.960 0.144 0.000 0.274 40 G C -0.040 175.056 174.900 0.326 0.000 1.159 40 G CA 0.776 45.991 45.100 0.192 0.000 0.969 40 G HN 0.042 8.404 8.290 0.120 0.000 0.554 41 E N 4.513 124.854 120.200 0.235 0.000 2.086 41 E HA -0.031 4.419 4.350 0.167 0.000 0.190 41 E C 0.239 176.738 176.600 -0.168 0.000 0.975 41 E CA 1.208 57.687 56.400 0.132 0.000 0.813 41 E CB 0.560 30.357 29.700 0.162 0.000 0.768 41 E HN 0.235 8.712 8.360 0.195 0.000 0.457 42 W N -0.866 120.267 121.300 -0.277 0.000 2.322 42 W HA 0.131 4.435 4.660 -0.731 -0.083 0.307 42 W C -0.497 175.859 176.519 -0.271 0.000 1.220 42 W CA -0.717 56.356 57.345 -0.454 0.000 1.210 42 W CB 0.319 29.595 29.460 -0.307 0.000 1.223 42 W HN -0.690 7.717 8.180 0.379 0.000 0.511 43 W N 1.184 122.146 121.300 -0.564 0.000 2.655 43 W HA 0.253 4.803 4.660 -0.245 -0.037 0.358 43 W C -0.657 175.501 176.519 -0.602 0.000 1.100 43 W CA -2.939 54.104 57.345 -0.503 0.000 1.195 43 W CB 1.960 31.160 29.460 -0.433 0.000 1.403 43 W HN -0.057 7.403 8.180 -1.200 0.000 0.589 44 T N 3.257 117.837 114.554 0.045 0.000 2.733 44 T HA 0.447 5.024 4.350 0.134 -0.146 0.294 44 T C -0.262 174.645 174.700 0.346 0.000 0.956 44 T CA -0.009 62.179 62.100 0.146 0.000 0.987 44 T CB 0.424 69.365 68.868 0.122 0.000 0.920 44 T HN 1.021 9.207 8.240 0.120 0.127 0.470 45 G N 5.207 114.364 108.800 0.596 0.000 2.521 45 G HA2 0.393 4.716 3.960 0.395 0.000 0.323 45 G HA3 0.393 4.571 3.960 0.363 0.000 0.323 45 G C -2.833 172.203 174.900 0.226 0.000 1.211 45 G CA -1.841 43.532 45.100 0.455 0.000 0.979 45 G HN -0.258 8.452 8.290 0.700 0.000 0.490 46 S N -3.010 112.758 115.700 0.114 0.000 2.550 46 S HA 0.261 4.887 4.470 0.115 -0.087 0.270 46 S C -1.530 173.096 174.600 0.043 0.000 1.145 46 S CA -0.060 58.194 58.200 0.089 0.000 0.852 46 S CB 3.881 67.131 63.200 0.084 0.000 1.119 46 S HN -0.808 7.548 8.310 0.062 -0.009 0.465 47 I N 2.130 122.731 120.570 0.052 0.000 2.497 47 I HA 0.231 4.410 4.170 0.016 0.000 0.284 47 I C 0.706 176.846 176.117 0.039 0.000 1.060 47 I CA -0.240 61.081 61.300 0.035 0.000 1.071 47 I CB 1.848 39.876 38.000 0.045 0.000 1.216 47 I HN -0.224 8.097 8.210 0.069 -0.069 0.442 48 G N 8.607 117.424 108.800 0.028 0.000 4.300 48 G HA2 -0.445 3.527 3.960 0.021 0.000 0.222 48 G HA3 -0.445 3.531 3.960 0.027 0.000 0.222 48 G C -0.200 174.719 174.900 0.031 0.000 1.344 48 G CA 1.940 47.056 45.100 0.027 0.000 1.014 48 G HN 0.642 8.945 8.290 0.021 0.000 0.641 49 D N 0.252 120.674 120.400 0.038 0.000 2.936 49 D HA 0.124 4.787 4.640 0.038 0.000 0.297 49 D C -1.377 174.952 176.300 0.049 0.000 1.677 49 D CA -0.168 53.856 54.000 0.039 0.000 0.821 49 D CB 1.635 42.454 40.800 0.032 0.000 1.358 49 D HN 0.212 8.554 8.370 0.042 0.053 0.448 50 R N -0.477 120.059 120.500 0.060 0.000 2.691 50 R HA 0.255 4.635 4.340 0.067 0.000 0.259 50 R C -1.890 174.464 176.300 0.090 0.000 1.048 50 R CA -1.074 55.071 56.100 0.075 0.000 1.086 50 R CB 2.880 33.232 30.300 0.087 0.000 1.166 50 R HN -0.502 7.684 8.270 0.059 0.119 0.526 51 S N -0.952 114.810 115.700 0.104 0.000 2.541 51 S HA 0.649 5.359 4.470 0.134 -0.160 0.271 51 S C -1.193 173.495 174.600 0.147 0.000 1.133 51 S CA -0.816 57.457 58.200 0.121 0.000 0.876 51 S CB 2.525 65.782 63.200 0.094 0.000 1.105 51 S HN 0.102 8.472 8.310 0.099 0.000 0.470 52 G N 1.361 110.273 108.800 0.187 0.000 2.322 52 G HA2 0.341 4.482 3.960 0.167 0.000 0.295 52 G HA3 0.341 4.503 3.960 0.232 -0.063 0.295 52 G C -3.104 171.962 174.900 0.277 0.000 1.369 52 G CA 0.424 45.653 45.100 0.214 0.000 0.821 52 G HN -0.352 8.057 8.290 0.198 0.000 0.536 53 I N -4.950 115.787 120.570 0.280 0.000 2.676 53 I HA 0.838 5.252 4.170 0.197 -0.126 0.309 53 I C -1.735 174.633 176.117 0.419 0.000 0.990 53 I CA -2.293 59.176 61.300 0.281 0.000 1.168 53 I CB 2.977 41.118 38.000 0.235 0.000 1.343 53 I HN -0.362 8.001 8.210 0.255 0.000 0.482 54 F N -3.092 116.962 119.950 0.174 0.000 2.741 54 F HA 0.875 5.418 4.527 -0.335 -0.217 0.311 54 F C -3.083 172.131 175.800 -0.976 0.000 1.149 54 F CA -3.039 54.807 58.000 -0.257 0.000 0.930 54 F CB 1.564 40.591 39.000 0.045 0.000 1.312 54 F HN -0.094 8.041 8.300 -0.275 0.000 0.450 55 P HA 0.202 2.943 4.420 -2.799 0.000 0.276 55 P C -0.113 176.748 177.300 -0.732 0.000 1.264 55 P CA -0.660 61.347 63.100 -1.822 0.000 0.769 55 P CB -0.049 30.606 31.700 -1.742 0.000 0.840 56 S N 5.740 120.824 115.700 -1.027 0.000 2.500 56 S HA -0.344 3.764 4.470 -0.604 0.000 0.239 56 S C 1.383 175.694 174.600 -0.483 0.000 0.989 56 S CA 2.899 60.525 58.200 -0.957 0.000 0.951 56 S CB -0.536 61.490 63.200 -1.957 0.000 0.759 56 S HN 0.523 8.022 8.310 -1.352 0.000 0.523 57 N N -1.022 117.513 118.700 -0.274 0.000 2.398 57 N HA -0.063 4.621 4.740 -0.094 0.000 0.188 57 N C -0.779 174.810 175.510 0.131 0.000 1.122 57 N CA 0.096 53.127 53.050 -0.031 0.000 0.866 57 N CB -0.174 38.336 38.487 0.039 0.000 0.970 57 N HN 0.105 8.193 8.380 -0.389 0.058 0.462 58 Y N -2.141 118.091 120.300 -0.114 0.000 2.716 58 Y HA 0.133 4.828 4.550 0.243 0.000 0.260 58 Y C -1.960 173.936 175.900 -0.007 0.000 1.141 58 Y CA -1.763 56.376 58.100 0.066 0.000 1.168 58 Y CB 0.316 38.804 38.460 0.046 0.000 1.189 58 Y HN 0.033 8.206 8.280 0.155 0.200 0.549 59 V N -5.525 114.419 119.914 0.051 0.000 2.932 59 V HA 0.789 5.057 4.120 -0.051 -0.178 0.307 59 V C -2.108 174.105 176.094 0.199 0.000 1.147 59 V CA -3.166 59.138 62.300 0.006 0.000 0.951 59 V CB 3.801 35.511 31.823 -0.189 0.000 1.031 59 V HN -0.887 7.266 8.190 0.037 0.059 0.426 60 K N 0.892 121.442 120.400 0.249 0.000 2.340 60 K HA 0.568 5.044 4.320 0.259 0.000 0.244 60 K C -2.503 174.085 176.600 -0.021 0.000 0.973 60 K CA -3.605 52.791 56.287 0.183 0.000 0.828 60 K CB 1.440 33.942 32.500 0.003 0.000 1.226 60 K HN 0.889 9.105 8.250 0.140 0.118 0.437 61 P HA 0.083 3.686 4.420 -1.362 0.000 0.276 61 P C -1.337 175.745 177.300 -0.364 0.000 1.264 61 P CA -0.818 61.878 63.100 -0.674 0.000 0.769 61 P CB -0.212 31.250 31.700 -0.397 0.000 0.840 62 K N 5.075 125.253 120.400 -0.371 0.000 2.253 62 K HA -0.307 3.918 4.320 -0.159 0.000 0.273 62 K C -0.576 175.930 176.600 -0.156 0.000 1.118 62 K CA 0.874 57.041 56.287 -0.200 0.000 1.100 62 K CB -0.108 32.298 32.500 -0.157 0.000 0.932 62 K HN 0.174 8.016 8.250 -0.512 0.101 0.433 63 D N 4.287 124.614 120.400 -0.121 0.000 2.274 63 D HA 0.067 4.650 4.640 -0.095 0.000 0.239 63 D C -0.809 175.450 176.300 -0.068 0.000 1.104 63 D CA -0.089 53.857 54.000 -0.090 0.000 0.840 63 D CB 1.188 41.943 40.800 -0.075 0.000 1.100 63 D HN -0.129 8.173 8.370 -0.115 0.000 0.477 64 S N 4.636 120.300 115.700 -0.059 0.000 2.532 64 S HA 0.181 4.624 4.470 -0.045 0.000 0.299 64 S C 0.388 174.965 174.600 -0.038 0.000 1.105 64 S CA -0.890 57.282 58.200 -0.046 0.000 1.018 64 S CB 1.905 65.079 63.200 -0.045 0.000 1.021 64 S HN 0.076 8.349 8.310 -0.061 0.000 0.483 65 G N 3.747 112.528 108.800 -0.032 0.000 2.630 65 G HA2 0.075 4.019 3.960 -0.026 0.000 0.236 65 G HA3 0.075 4.020 3.960 -0.024 0.000 0.236 65 G C -1.249 173.636 174.900 -0.024 0.000 1.248 65 G CA -1.121 43.963 45.100 -0.026 0.000 0.844 65 G HN 0.105 8.376 8.290 -0.031 0.000 0.588 66 P HA 0.008 4.416 4.420 -0.019 0.000 0.230 66 P C -1.422 175.869 177.300 -0.016 0.000 1.791 66 P CA -0.724 62.365 63.100 -0.018 0.000 1.020 66 P CB -1.570 30.120 31.700 -0.016 0.000 1.977 67 S N 1.043 116.733 115.700 -0.017 0.000 2.593 67 S HA -0.233 4.228 4.470 -0.014 0.000 0.300 67 S C 0.197 174.790 174.600 -0.013 0.000 1.267 67 S CA 1.161 59.352 58.200 -0.015 0.000 1.065 67 S CB 0.242 63.433 63.200 -0.015 0.000 0.807 67 S HN -0.249 8.000 8.310 -0.019 0.049 0.499 68 S N 5.608 121.301 115.700 -0.011 0.000 2.461 68 S HA 0.265 4.729 4.470 -0.010 0.000 0.216 68 S C -1.288 173.307 174.600 -0.009 0.000 1.201 68 S CA 0.626 58.820 58.200 -0.010 0.000 1.171 68 S CB -0.169 63.025 63.200 -0.009 0.000 1.169 68 S HN 0.434 8.737 8.310 -0.011 0.000 0.456 69 G N 0.000 108.795 108.800 -0.008 0.000 5.446 69 G HA2 0.000 nan 3.960 nan 0.000 0.244 69 G HA3 0.000 3.956 3.960 -0.007 0.000 0.244 69 G CA 0.000 45.096 45.100 -0.007 0.000 0.502 69 G HN 0.000 8.285 8.290 -0.008 0.000 0.925