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 1el0_22_A DATA FIRST_RESID 1 DATA SEQUENCE SKSMQVPFSR ccFSFAEQEI PLRAILcYRN TSSIcSNEGL IFKLKRGKEA DATA SEQUENCE cALDTVGWVQ RHRKMLRHcP SKRK 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 S HA 0.000 4.469 4.470 -0.002 0.000 0.000 1 S C 0.000 174.599 174.600 -0.001 0.000 0.000 1 S CA 0.000 58.199 58.200 -0.002 0.000 0.000 1 S CB 0.000 63.197 63.200 -0.004 0.000 0.000 2 K N 4.551 124.951 120.400 0.000 0.000 2.681 2 K HA 0.265 4.586 4.320 0.002 0.000 0.211 2 K C -0.954 175.647 176.600 0.002 0.000 1.075 2 K CA -0.147 56.142 56.287 0.002 0.000 1.141 2 K CB -0.047 32.454 32.500 0.003 0.000 0.896 2 K HN 0.097 8.348 8.250 0.000 0.000 0.470 3 S N 0.315 116.015 115.700 0.001 0.000 2.664 3 S HA 0.202 4.673 4.470 0.002 0.000 0.262 3 S C -1.063 173.537 174.600 -0.001 0.000 1.229 3 S CA 0.462 58.663 58.200 0.001 0.000 1.151 3 S CB 0.001 63.201 63.200 0.000 0.000 1.054 3 S HN -0.094 8.130 8.310 -0.001 0.086 0.483 4 M N 2.889 122.489 119.600 -0.000 0.000 3.740 4 M HA 0.048 4.526 4.480 -0.002 0.000 0.402 4 M C -1.584 174.716 176.300 -0.001 0.000 1.729 4 M CA 0.059 55.358 55.300 -0.002 0.000 0.897 4 M CB 1.130 33.728 32.600 -0.003 0.000 2.621 4 M HN 0.041 8.332 8.290 0.001 0.000 0.501 5 Q N -1.118 118.682 119.800 -0.000 0.000 0.444 5 Q HA -0.162 4.181 4.340 0.005 0.000 0.284 5 Q C -2.055 173.940 176.000 -0.007 0.000 1.086 5 Q CA 0.531 56.334 55.803 0.001 0.000 0.320 5 Q CB -0.446 28.295 28.738 0.005 0.000 5.501 5 Q HN -0.201 8.069 8.270 -0.000 0.000 0.312 6 V N -4.129 115.776 119.914 -0.014 0.000 3.188 6 V HA 0.428 4.520 4.120 -0.046 0.000 0.305 6 V C -2.639 173.420 176.094 -0.059 0.000 1.232 6 V CA -2.524 59.750 62.300 -0.044 0.000 1.043 6 V CB 0.345 32.136 31.823 -0.052 0.000 1.068 6 V HN -0.011 8.176 8.190 -0.005 0.000 0.439 7 P HA 0.179 4.598 4.420 -0.001 0.000 0.302 7 P C -1.112 176.058 177.300 -0.216 0.000 1.307 7 P CA -0.772 62.245 63.100 -0.138 0.000 0.754 7 P CB 0.660 32.215 31.700 -0.241 0.000 1.298 8 F N -1.833 118.119 119.950 0.003 0.000 2.647 8 F HA -0.226 4.301 4.527 0.001 0.000 0.363 8 F C -0.412 175.386 175.800 -0.002 0.000 1.130 8 F CA 0.094 58.093 58.000 -0.001 0.000 1.351 8 F CB 0.034 39.029 39.000 -0.008 0.000 1.026 8 F HN -0.353 8.161 8.300 0.357 0.000 0.607 9 S N 1.090 116.841 115.700 0.086 0.000 3.388 9 S HA -0.385 4.104 4.470 0.032 0.000 0.569 9 S C -1.376 173.170 174.600 -0.089 0.000 0.676 9 S CA 0.731 58.938 58.200 0.010 0.000 1.373 9 S CB -0.329 62.915 63.200 0.074 0.000 1.106 9 S HN 0.243 8.646 8.310 0.155 0.000 0.833 10 R N 2.708 123.185 120.500 -0.039 0.000 2.885 10 R HA 0.276 4.581 4.340 -0.058 0.000 0.260 10 R C -1.769 174.538 176.300 0.011 0.000 1.107 10 R CA -1.558 54.524 56.100 -0.030 0.000 0.978 10 R CB 1.388 31.678 30.300 -0.016 0.000 1.227 10 R HN -0.517 7.746 8.270 -0.011 0.000 0.473 11 c N -0.997 117.636 118.600 0.055 0.000 2.399 11 c HA 0.267 4.886 4.570 0.082 0.000 0.348 11 c C -0.304 173.914 174.090 0.213 0.000 1.183 11 c CA -0.674 55.732 56.329 0.129 0.000 2.023 11 c CB 0.386 42.998 42.510 0.170 0.000 2.361 11 c HN 0.270 8.529 8.230 0.047 0.000 0.521 12 c N -0.499 118.334 118.600 0.388 0.000 2.803 12 c HA 0.455 5.209 4.570 0.306 0.000 0.389 12 c C 0.219 174.597 174.090 0.481 0.000 1.433 12 c CA -0.074 56.515 56.329 0.434 0.000 1.714 12 c CB 1.789 44.554 42.510 0.425 0.000 2.106 12 c HN 0.135 8.672 8.230 0.510 0.000 0.480 13 F N -0.190 119.858 119.950 0.163 0.000 2.343 13 F HA 0.256 4.744 4.527 -0.065 0.000 0.286 13 F C 0.454 176.187 175.800 -0.112 0.000 1.057 13 F CA 1.646 59.641 58.000 -0.007 0.000 1.365 13 F CB 0.551 39.551 39.000 -0.001 0.000 1.114 13 F HN 0.092 8.649 8.300 0.429 0.000 0.545 14 S N -0.345 115.473 115.700 0.197 0.000 2.438 14 S HA 0.197 4.622 4.470 -0.076 0.000 0.316 14 S C -1.389 173.413 174.600 0.337 0.000 1.084 14 S CA -1.013 57.254 58.200 0.111 0.000 1.107 14 S CB 0.052 63.336 63.200 0.139 0.000 0.981 14 S HN -0.458 8.045 8.310 0.322 0.000 0.466 15 F N 4.777 124.750 119.950 0.039 0.000 2.321 15 F HA 0.232 4.928 4.527 0.097 -0.111 0.318 15 F C 1.247 177.068 175.800 0.036 0.000 1.129 15 F CA -3.268 54.777 58.000 0.074 0.000 1.074 15 F CB 0.763 39.826 39.000 0.105 0.000 1.432 15 F HN 0.268 8.578 8.300 0.017 0.000 0.502 16 A N -0.242 122.739 122.820 0.268 0.000 3.117 16 A HA 0.114 4.355 4.320 -0.133 0.000 0.255 16 A C -1.096 176.373 177.584 -0.191 0.000 1.583 16 A CA -0.703 51.289 52.037 -0.075 0.000 1.234 16 A CB -1.696 17.121 19.000 -0.305 0.000 1.076 16 A HN 0.367 8.734 8.150 0.362 0.000 0.653 17 E N -1.741 118.467 120.200 0.013 0.000 2.349 17 E HA 0.003 4.415 4.350 0.104 0.000 0.201 17 E C -0.486 176.029 176.600 -0.141 0.000 1.087 17 E CA -0.176 56.243 56.400 0.031 0.000 1.128 17 E CB -0.998 28.804 29.700 0.169 0.000 1.188 17 E HN -0.403 7.919 8.360 0.083 0.087 0.445 18 Q N -0.886 118.743 119.800 -0.285 0.000 2.302 18 Q HA 0.077 4.328 4.340 -0.149 0.000 0.332 18 Q C -1.087 174.729 176.000 -0.306 0.000 0.913 18 Q CA -0.993 54.675 55.803 -0.226 0.000 1.098 18 Q CB -1.323 27.315 28.738 -0.167 0.000 1.236 18 Q HN -0.381 7.551 8.270 -0.394 0.101 0.436 19 E N -3.916 116.041 120.200 -0.405 0.000 2.294 19 E HA -0.386 3.695 4.350 -0.447 0.000 0.228 19 E C -1.321 175.050 176.600 -0.381 0.000 1.253 19 E CA 0.499 56.678 56.400 -0.369 0.000 0.716 19 E CB -2.155 27.450 29.700 -0.159 0.000 1.184 19 E HN 0.113 8.145 8.360 -0.416 0.079 0.374 20 I N 1.018 121.217 120.570 -0.617 0.000 2.683 20 I HA -0.038 3.963 4.170 -0.282 0.000 0.286 20 I C -1.981 174.006 176.117 -0.216 0.000 1.175 20 I CA -1.168 59.868 61.300 -0.441 0.000 1.429 20 I CB 1.113 38.761 38.000 -0.587 0.000 1.371 20 I HN -0.147 7.500 8.210 -0.923 0.010 0.569 21 P HA 0.140 4.638 4.420 0.131 0.000 0.284 21 P C -0.281 177.090 177.300 0.117 0.000 1.292 21 P CA -1.273 61.869 63.100 0.070 0.000 0.800 21 P CB 1.033 32.729 31.700 -0.006 0.000 1.188 22 L N -1.212 119.975 121.223 -0.060 0.000 2.217 22 L HA -0.149 4.148 4.340 -0.071 0.000 0.211 22 L C 1.450 178.310 176.870 -0.017 0.000 1.107 22 L CA 2.187 56.958 54.840 -0.114 0.000 0.783 22 L CB -0.530 41.394 42.059 -0.225 0.000 0.919 22 L HN 0.159 8.324 8.230 -0.107 0.000 0.442 23 R N -2.899 117.591 120.500 -0.017 0.000 2.241 23 R HA -0.303 4.034 4.340 -0.004 0.000 0.224 23 R C 1.068 177.373 176.300 0.008 0.000 1.101 23 R CA 1.882 57.979 56.100 -0.005 0.000 0.995 23 R CB -0.190 30.103 30.300 -0.011 0.000 0.870 23 R HN 0.020 8.249 8.270 -0.027 0.025 0.463 24 A N -3.310 119.518 122.820 0.014 0.000 2.140 24 A HA 0.137 4.464 4.320 0.012 0.000 0.209 24 A C -0.939 176.672 177.584 0.046 0.000 1.181 24 A CA 0.300 52.345 52.037 0.014 0.000 0.824 24 A CB 1.918 20.907 19.000 -0.018 0.000 0.879 24 A HN -0.575 7.421 8.150 0.016 0.163 0.480 25 I N -3.905 116.717 120.570 0.087 0.000 2.676 25 I HA 0.018 4.368 4.170 0.154 -0.088 0.309 25 I C -1.218 174.999 176.117 0.167 0.000 0.990 25 I CA 0.109 61.510 61.300 0.168 0.000 1.168 25 I CB 1.974 40.152 38.000 0.296 0.000 1.343 25 I HN -0.894 7.254 8.210 0.082 0.112 0.482 26 L N 0.778 122.122 121.223 0.200 0.000 2.435 26 L HA 0.236 4.643 4.340 0.112 0.000 0.195 26 L C -0.683 176.296 176.870 0.181 0.000 1.072 26 L CA 1.001 55.932 54.840 0.151 0.000 0.833 26 L CB 2.570 44.700 42.059 0.119 0.000 1.081 26 L HN 0.856 9.128 8.230 0.245 0.105 0.485 27 c N -8.617 110.127 118.600 0.241 0.000 3.336 27 c HA 0.317 5.028 4.570 0.235 0.000 0.339 27 c C -2.793 171.449 174.090 0.253 0.000 1.468 27 c CA -2.158 54.308 56.329 0.229 0.000 1.287 27 c CB 2.409 45.000 42.510 0.135 0.000 1.682 27 c HN -0.686 7.703 8.230 0.264 0.000 0.451 28 Y N -2.188 117.981 120.300 -0.218 0.000 2.576 28 Y HA 0.813 4.980 4.550 -0.782 -0.087 0.346 28 Y C -2.857 172.738 175.900 -0.508 0.000 1.018 28 Y CA -2.367 55.297 58.100 -0.728 0.000 1.050 28 Y CB 3.369 40.958 38.460 -1.453 0.000 1.280 28 Y HN -0.233 8.223 8.280 0.294 0.000 0.474 29 R N -3.136 116.816 120.500 -0.914 0.000 2.604 29 R HA 0.377 4.192 4.340 -0.875 0.000 0.261 29 R C -1.444 174.563 176.300 -0.488 0.000 1.080 29 R CA -1.105 54.600 56.100 -0.659 0.000 0.917 29 R CB 2.730 32.899 30.300 -0.218 0.000 1.252 29 R HN 0.982 8.626 8.270 -0.861 0.109 0.456 30 N N 2.051 120.550 118.700 -0.334 0.000 2.317 30 N HA -0.067 4.618 4.740 -0.227 -0.081 0.245 30 N C 0.097 175.537 175.510 -0.117 0.000 1.294 30 N CA 1.622 54.553 53.050 -0.198 0.000 0.924 30 N CB 0.770 39.192 38.487 -0.109 0.000 1.186 30 N HN 0.318 8.556 8.380 -0.237 0.000 0.495 31 T N 0.615 115.122 114.554 -0.080 0.000 3.839 31 T HA 0.092 4.432 4.350 -0.016 0.000 0.230 31 T C -0.751 173.939 174.700 -0.018 0.000 1.095 31 T CA -0.796 61.281 62.100 -0.039 0.000 1.470 31 T CB -0.153 68.685 68.868 -0.050 0.000 0.881 31 T HN 0.614 8.726 8.240 -0.082 0.078 0.637 32 S N 1.272 116.971 115.700 -0.002 0.000 3.678 32 S HA -0.339 4.141 4.470 0.017 0.000 0.657 32 S C -0.513 174.084 174.600 -0.004 0.000 2.117 32 S CA 1.336 59.543 58.200 0.012 0.000 2.262 32 S CB 0.203 63.424 63.200 0.034 0.000 0.326 32 S HN -0.069 8.236 8.310 -0.007 0.000 1.652 33 S N -0.282 115.419 115.700 0.002 0.000 2.622 33 S HA 0.098 4.568 4.470 -0.000 0.000 0.236 33 S C 0.530 175.130 174.600 0.001 0.000 0.956 33 S CA -0.654 57.546 58.200 0.001 0.000 0.971 33 S CB -0.219 62.984 63.200 0.005 0.000 0.782 33 S HN 0.319 8.636 8.310 0.010 0.000 0.468 34 I N -0.135 120.429 120.570 -0.010 0.000 2.163 34 I HA -0.311 3.848 4.170 -0.018 0.000 0.243 34 I C 0.185 176.303 176.117 0.001 0.000 1.085 34 I CA 1.913 63.202 61.300 -0.018 0.000 1.347 34 I CB 0.642 38.610 38.000 -0.053 0.000 1.044 34 I HN -0.330 7.778 8.210 -0.014 0.093 0.408 35 c N -1.561 117.048 118.600 0.015 0.000 2.820 35 c HA -0.056 4.545 4.570 0.051 0.000 0.359 35 c C 0.835 174.949 174.090 0.040 0.000 1.357 35 c CA 0.046 56.402 56.329 0.045 0.000 2.197 35 c CB -0.563 41.992 42.510 0.075 0.000 2.569 35 c HN 0.089 8.323 8.230 0.006 0.000 0.753 36 S N 0.963 116.693 115.700 0.051 0.000 2.349 36 S HA -0.246 4.240 4.470 0.027 0.000 0.216 36 S C -0.573 174.047 174.600 0.034 0.000 1.033 36 S CA 2.666 60.888 58.200 0.036 0.000 1.021 36 S CB 0.265 63.484 63.200 0.032 0.000 0.968 36 S HN 0.230 8.581 8.310 0.069 0.000 0.426 37 N N -0.053 118.676 118.700 0.048 0.000 2.524 37 N HA -0.007 4.751 4.740 0.029 0.000 0.261 37 N C -1.131 174.409 175.510 0.050 0.000 0.998 37 N CA -0.994 52.081 53.050 0.041 0.000 0.915 37 N CB -0.682 37.828 38.487 0.038 0.000 1.187 37 N HN -0.403 8.016 8.380 0.066 0.000 0.507 38 E N 0.879 121.097 120.200 0.029 0.000 8.959 38 E HA -0.337 4.016 4.350 0.005 0.000 0.467 38 E C -1.279 175.327 176.600 0.011 0.000 1.281 38 E CA 1.242 57.651 56.400 0.015 0.000 2.226 38 E CB 0.228 29.937 29.700 0.014 0.000 1.018 38 E HN 0.390 8.764 8.360 0.022 0.000 0.296 39 G N -1.620 107.164 108.800 -0.026 0.000 2.513 39 G HA2 0.304 4.208 3.960 -0.093 0.000 0.282 39 G HA3 0.304 4.235 3.960 -0.049 0.000 0.282 39 G C -2.966 171.872 174.900 -0.105 0.000 1.397 39 G CA 0.111 45.170 45.100 -0.067 0.000 1.291 39 G HN 0.176 8.448 8.290 -0.030 0.000 0.596 40 L N 5.098 126.229 121.223 -0.153 0.000 2.341 40 L HA 0.571 4.811 4.340 -0.167 0.000 0.267 40 L C -2.671 174.130 176.870 -0.114 0.000 1.009 40 L CA -1.544 53.212 54.840 -0.139 0.000 0.819 40 L CB 4.289 46.308 42.059 -0.068 0.000 1.323 40 L HN 0.920 8.924 8.230 -0.221 0.093 0.425 41 I N -0.667 119.826 120.570 -0.127 0.000 3.095 41 I HA 0.830 5.267 4.170 0.142 -0.181 0.310 41 I C -1.737 174.346 176.117 -0.056 0.000 1.196 41 I CA -1.437 59.869 61.300 0.010 0.000 0.985 41 I CB 4.517 42.501 38.000 -0.027 0.000 1.250 41 I HN 0.955 8.896 8.210 -0.269 0.107 0.446 42 F N 0.386 120.384 119.950 0.080 0.000 2.691 42 F HA 0.588 5.303 4.527 0.164 -0.090 0.334 42 F C -1.184 174.678 175.800 0.103 0.000 1.107 42 F CA -1.557 56.528 58.000 0.142 0.000 0.991 42 F CB 4.815 43.945 39.000 0.217 0.000 1.400 42 F HN 0.983 9.403 8.300 0.380 0.108 0.503 43 K N 0.199 120.806 120.400 0.346 0.000 2.443 43 K HA 0.523 5.076 4.320 0.170 -0.132 0.252 43 K C -1.946 174.774 176.600 0.198 0.000 0.933 43 K CA -1.199 55.211 56.287 0.206 0.000 0.792 43 K CB 3.320 35.904 32.500 0.141 0.000 1.185 43 K HN 0.376 8.908 8.250 0.469 0.000 0.425 44 L N 0.484 121.789 121.223 0.137 0.000 2.257 44 L HA 0.651 5.062 4.340 0.118 0.000 0.257 44 L C -0.067 176.848 176.870 0.074 0.000 1.033 44 L CA -2.701 52.202 54.840 0.104 0.000 0.835 44 L CB 1.379 43.486 42.059 0.079 0.000 1.398 44 L HN 0.413 8.715 8.230 0.120 0.000 0.429 45 K N 0.425 120.859 120.400 0.057 0.000 2.366 45 K HA -0.206 4.141 4.320 0.046 0.000 0.198 45 K C 1.401 178.022 176.600 0.036 0.000 1.044 45 K CA 1.970 58.283 56.287 0.043 0.000 0.973 45 K CB 0.025 32.546 32.500 0.034 0.000 0.767 45 K HN 0.098 8.381 8.250 0.055 0.000 0.475 46 R N -3.497 117.024 120.500 0.036 0.000 2.211 46 R HA -0.209 4.145 4.340 0.024 0.000 0.240 46 R C 0.448 176.767 176.300 0.032 0.000 1.144 46 R CA 0.756 56.874 56.100 0.030 0.000 0.992 46 R CB 0.073 30.390 30.300 0.028 0.000 0.869 46 R HN -0.052 8.203 8.270 0.039 0.039 0.462 47 G N -4.731 104.092 108.800 0.039 0.000 2.181 47 G HA2 -0.321 3.662 3.960 0.038 0.000 0.152 47 G HA3 -0.321 3.658 3.960 0.032 0.000 0.152 47 G C -0.996 173.929 174.900 0.042 0.000 1.026 47 G CA -0.444 44.678 45.100 0.037 0.000 0.699 47 G HN -0.523 7.750 8.290 0.045 0.044 0.497 48 K N -2.199 118.232 120.400 0.052 0.000 2.491 48 K HA 0.215 4.567 4.320 0.055 0.000 0.275 48 K C -2.416 174.231 176.600 0.078 0.000 0.982 48 K CA -1.102 55.221 56.287 0.059 0.000 0.794 48 K CB 2.709 35.241 32.500 0.054 0.000 1.488 48 K HN -0.545 7.739 8.250 0.056 0.000 0.360 49 E N -1.941 118.311 120.200 0.086 0.000 2.412 49 E HA 0.458 4.971 4.350 0.139 -0.080 0.255 49 E C -1.495 175.183 176.600 0.130 0.000 0.933 49 E CA -1.306 55.165 56.400 0.117 0.000 0.823 49 E CB 3.135 32.897 29.700 0.103 0.000 1.352 49 E HN 0.211 8.617 8.360 0.077 0.000 0.406 50 A N -1.833 121.096 122.820 0.182 0.000 2.486 50 A HA 0.320 4.721 4.320 0.135 0.000 0.300 50 A C -2.268 175.436 177.584 0.200 0.000 1.048 50 A CA -1.211 50.930 52.037 0.174 0.000 0.696 50 A CB 3.588 22.674 19.000 0.144 0.000 1.278 50 A HN 0.046 8.235 8.150 0.229 0.099 0.405 51 c N 1.138 119.810 118.600 0.120 0.000 2.398 51 c HA 0.782 5.426 4.570 -0.074 -0.118 0.364 51 c C -0.863 173.084 174.090 -0.238 0.000 1.219 51 c CA -0.222 56.051 56.329 -0.094 0.000 2.312 51 c CB 1.127 43.542 42.510 -0.158 0.000 2.428 51 c HN 0.771 9.091 8.230 0.150 0.000 0.564 52 A N 1.257 123.755 122.820 -0.537 0.000 2.493 52 A HA 0.394 4.550 4.320 -0.273 0.000 0.300 52 A C -1.518 175.807 177.584 -0.432 0.000 1.152 52 A CA -0.055 51.786 52.037 -0.326 0.000 0.643 52 A CB 1.850 21.026 19.000 0.293 0.000 1.316 52 A HN 1.050 8.794 8.150 -0.543 0.080 0.469 53 L N -1.480 119.704 121.223 -0.066 0.000 2.042 53 L HA -0.032 4.301 4.340 -0.013 0.000 0.204 53 L C -0.722 176.124 176.870 -0.041 0.000 1.130 53 L CA 2.695 57.533 54.840 -0.003 0.000 0.779 53 L CB -0.025 42.091 42.059 0.096 0.000 0.918 53 L HN 0.413 8.685 8.230 0.069 0.000 0.450 54 D N -9.882 110.490 120.400 -0.046 0.000 1.274 54 D HA -0.042 4.587 4.640 -0.019 0.000 0.860 54 D C -0.626 175.633 176.300 -0.069 0.000 0.364 54 D CA 1.147 55.124 54.000 -0.038 0.000 1.382 54 D CB -0.048 40.739 40.800 -0.022 0.000 0.968 54 D HN -0.381 7.950 8.370 -0.065 0.000 0.390 55 T N 0.590 115.092 114.554 -0.087 0.000 3.584 55 T HA 0.361 4.745 4.350 -0.139 -0.117 0.259 55 T C 0.515 175.134 174.700 -0.134 0.000 1.009 55 T CA -1.068 60.967 62.100 -0.108 0.000 1.103 55 T CB 1.049 69.885 68.868 -0.053 0.000 1.099 55 T HN -0.396 7.807 8.240 -0.061 0.000 0.539 56 V N -2.043 117.735 119.914 -0.227 0.000 2.332 56 V HA -0.222 3.860 4.120 -0.063 0.000 0.248 56 V C 0.478 176.480 176.094 -0.153 0.000 1.055 56 V CA 2.116 64.305 62.300 -0.185 0.000 1.038 56 V CB -0.166 31.488 31.823 -0.281 0.000 0.651 56 V HN -0.419 7.587 8.190 -0.307 0.000 0.450 57 G N -2.184 106.461 108.800 -0.259 0.000 4.025 57 G HA2 -0.205 3.707 3.960 -0.079 0.000 0.195 57 G HA3 -0.205 3.745 3.960 -0.016 0.000 0.195 57 G C -0.008 174.842 174.900 -0.083 0.000 1.546 57 G CA -0.192 44.845 45.100 -0.105 0.000 1.007 57 G HN -0.268 7.756 8.290 -0.427 0.010 0.388 58 W N 0.278 121.564 121.300 -0.023 0.000 2.699 58 W HA 0.049 4.727 4.660 0.029 0.000 0.249 58 W C -0.180 176.296 176.519 -0.071 0.000 1.280 58 W CA 0.844 58.163 57.345 -0.044 0.000 1.345 58 W CB 0.105 29.484 29.460 -0.136 0.000 1.128 58 W HN 0.056 8.175 8.180 -0.102 0.000 0.642 59 V N 0.247 119.660 119.914 -0.836 0.000 2.453 59 V HA -0.548 3.198 4.120 -0.624 0.000 0.247 59 V C 1.931 177.873 176.094 -0.253 0.000 1.048 59 V CA 3.801 65.696 62.300 -0.674 0.000 1.049 59 V CB -0.186 31.210 31.823 -0.713 0.000 0.672 59 V HN -0.240 7.365 8.190 -1.014 -0.023 0.457 60 Q N -0.689 118.994 119.800 -0.194 0.000 2.061 60 Q HA -0.376 3.860 4.340 -0.173 0.000 0.204 60 Q C 2.228 178.196 176.000 -0.054 0.000 0.984 60 Q CA 3.701 59.429 55.803 -0.124 0.000 0.846 60 Q CB -0.672 28.021 28.738 -0.075 0.000 0.902 60 Q HN -0.422 7.619 8.270 -0.229 0.092 0.421 61 R N -2.114 118.420 120.500 0.056 0.000 2.148 61 R HA -0.258 4.094 4.340 0.020 0.000 0.227 61 R C 2.532 178.879 176.300 0.079 0.000 1.103 61 R CA 2.743 58.892 56.100 0.083 0.000 0.983 61 R CB -0.568 29.814 30.300 0.136 0.000 0.874 61 R HN -0.682 7.638 8.270 0.084 0.000 0.451 62 H N 1.128 120.201 119.070 0.006 0.000 2.372 62 H HA -0.042 4.562 4.556 0.080 0.000 0.301 62 H C 2.047 177.283 175.328 -0.154 0.000 1.065 62 H CA 3.879 59.957 56.048 0.049 0.000 1.364 62 H CB 0.268 30.214 29.762 0.307 0.000 1.406 62 H HN -0.555 7.808 8.280 0.362 0.134 0.521 63 R N -0.730 119.577 120.500 -0.321 0.000 2.200 63 R HA -0.068 3.825 4.340 -0.745 0.000 0.208 63 R C 1.967 178.099 176.300 -0.280 0.000 1.033 63 R CA 2.134 57.807 56.100 -0.711 0.000 1.000 63 R CB -0.682 28.740 30.300 -1.463 0.000 0.906 63 R HN 0.635 8.628 8.270 -0.263 0.119 0.462 64 K N -1.496 118.807 120.400 -0.162 0.000 2.148 64 K HA -0.213 4.064 4.320 -0.072 0.000 0.204 64 K C 0.985 177.552 176.600 -0.056 0.000 1.050 64 K CA 2.379 58.617 56.287 -0.081 0.000 0.942 64 K CB 0.060 32.529 32.500 -0.051 0.000 0.724 64 K HN 0.038 8.069 8.250 -0.148 0.129 0.446 65 M N -3.140 116.423 119.600 -0.061 0.000 2.412 65 M HA -0.104 4.358 4.480 -0.030 0.000 0.263 65 M C 0.874 177.158 176.300 -0.026 0.000 1.122 65 M CA 1.224 56.499 55.300 -0.042 0.000 1.179 65 M CB 1.069 33.635 32.600 -0.057 0.000 1.335 65 M HN -0.627 7.599 8.290 -0.076 0.018 0.465 66 L N -1.648 119.558 121.223 -0.028 0.000 2.569 66 L HA 0.097 4.453 4.340 0.027 0.000 0.247 66 L C -0.845 176.042 176.870 0.028 0.000 1.135 66 L CA -0.918 53.932 54.840 0.018 0.000 0.812 66 L CB 0.474 42.574 42.059 0.069 0.000 1.431 66 L HN 0.082 8.174 8.230 -0.052 0.107 0.499 67 R N -4.012 116.540 120.500 0.086 0.000 2.906 67 R HA 0.233 4.646 4.340 0.122 0.000 0.258 67 R C -1.456 174.904 176.300 0.101 0.000 1.156 67 R CA -2.517 53.648 56.100 0.109 0.000 0.996 67 R CB 1.422 31.780 30.300 0.097 0.000 1.259 67 R HN -0.108 8.217 8.270 0.093 0.000 0.462 68 H N 0.170 119.288 119.070 0.080 0.000 3.157 68 H HA -0.080 4.622 4.556 -0.180 -0.254 0.299 68 H C 0.815 176.126 175.328 -0.028 0.000 0.961 68 H CA 1.596 57.608 56.048 -0.060 0.000 1.428 68 H CB -0.488 29.216 29.762 -0.096 0.000 1.459 68 H HN 0.237 8.589 8.280 0.121 0.000 0.566 69 c N 7.335 125.969 118.600 0.057 0.000 2.638 69 c HA -0.049 4.557 4.570 0.060 0.000 0.400 69 c C -0.879 173.238 174.090 0.046 0.000 1.421 69 c CA -1.363 54.995 56.329 0.049 0.000 1.492 69 c CB -2.503 40.024 42.510 0.028 0.000 2.372 69 c HN 0.313 8.533 8.230 -0.016 0.000 0.618 70 P HA 0.129 4.560 4.420 0.018 0.000 0.312 70 P C -1.440 175.871 177.300 0.018 0.000 1.308 70 P CA -0.571 62.545 63.100 0.026 0.000 0.743 70 P CB 0.954 32.671 31.700 0.028 0.000 1.364 71 S N -2.387 113.319 115.700 0.009 0.000 2.584 71 S HA 0.126 4.604 4.470 0.012 0.000 0.280 71 S C -0.891 173.711 174.600 0.003 0.000 1.162 71 S CA 0.264 58.468 58.200 0.007 0.000 0.951 71 S CB 0.945 64.146 63.200 0.002 0.000 1.108 71 S HN -0.339 7.974 8.310 0.006 0.000 0.464 72 K N 4.378 124.781 120.400 0.006 0.000 2.827 72 K HA 0.140 4.461 4.320 0.001 0.000 0.222 72 K C -0.093 176.508 176.600 0.002 0.000 1.114 72 K CA -0.345 55.944 56.287 0.004 0.000 1.206 72 K CB -0.204 32.300 32.500 0.006 0.000 1.035 72 K HN 0.287 8.542 8.250 0.009 0.000 0.464 73 R N -0.244 120.256 120.500 -0.000 0.000 2.700 73 R HA 0.232 4.572 4.340 0.000 0.000 0.253 73 R C -0.237 176.059 176.300 -0.006 0.000 1.091 73 R CA -0.559 55.540 56.100 -0.002 0.000 1.104 73 R CB 1.592 31.891 30.300 -0.001 0.000 1.202 73 R HN -0.335 7.836 8.270 -0.001 0.098 0.532 74 K N 0.000 120.396 120.400 -0.006 0.000 0.000 74 K HA 0.000 4.314 4.320 -0.011 0.000 0.000 74 K CA 0.000 56.281 56.287 -0.009 0.000 0.000 74 K CB 0.000 32.496 32.500 -0.007 0.000 0.000 74 K HN 0.000 8.248 8.250 -0.004 0.000 0.000