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 1f94_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEcYRcGVSG cHLKITcSAE ETFcYKWLNK ISNERWLGcA KTcTEIDTWN DATA SEQUENCE VYNKccTTNL cNT 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 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.252 176.300 -0.081 0.000 1.140 1 M CA 0.000 55.258 55.300 -0.070 0.000 0.988 1 M CB 0.000 32.557 32.600 -0.072 0.000 1.302 2 E N 2.390 122.524 120.200 -0.110 0.000 2.299 2 E HA 0.870 5.219 4.350 -0.001 0.000 0.265 2 E C -2.003 174.481 176.600 -0.192 0.000 0.911 2 E CA -0.997 55.318 56.400 -0.142 0.000 0.789 2 E CB 3.353 32.955 29.700 -0.165 0.000 1.246 2 E HN 0.134 nan 8.360 nan 0.000 0.427 3 c N -1.872 116.601 118.600 -0.211 0.000 2.848 3 c HA 0.440 4.839 4.570 -0.286 0.000 0.317 3 c C -0.956 172.956 174.090 -0.296 0.000 1.260 3 c CA -0.739 55.439 56.329 -0.251 0.000 1.656 3 c CB 2.745 45.144 42.510 -0.185 0.000 2.174 3 c HN 0.490 8.614 8.230 -0.177 0.000 0.479 4 Y N -0.133 120.109 120.300 -0.097 0.000 2.326 4 Y HA 0.686 5.416 4.550 -0.073 -0.223 0.333 4 Y C 0.097 175.913 175.900 -0.140 0.000 1.240 4 Y CA 0.641 58.686 58.100 -0.092 0.000 1.365 4 Y CB 1.434 39.859 38.460 -0.059 0.000 1.289 4 Y HN 0.048 8.525 8.280 -0.175 -0.302 0.548 5 R N -3.919 116.630 120.500 0.081 0.000 2.817 5 R HA 0.499 4.957 4.340 -0.023 -0.132 0.268 5 R C -2.197 174.114 176.300 0.018 0.000 1.027 5 R CA -2.122 53.983 56.100 0.009 0.000 0.928 5 R CB 4.183 34.478 30.300 -0.008 0.000 1.228 5 R HN 0.246 8.597 8.270 0.134 0.000 0.469 6 c N -0.627 118.000 118.600 0.045 0.000 2.411 6 c HA 0.821 5.578 4.570 -0.013 -0.195 0.330 6 c C 0.361 174.466 174.090 0.025 0.000 1.224 6 c CA -0.959 55.389 56.329 0.033 0.000 1.770 6 c CB 0.751 43.316 42.510 0.090 0.000 2.297 6 c HN 0.575 8.852 8.230 0.079 0.000 0.507 7 G N 1.280 110.074 108.800 -0.010 0.000 2.975 7 G HA2 0.335 4.304 3.960 0.015 0.000 0.291 7 G HA3 0.335 4.286 3.960 -0.015 0.000 0.291 7 G C -0.479 174.427 174.900 0.009 0.000 1.334 7 G CA 0.016 45.116 45.100 -0.001 0.000 0.843 7 G HN 0.494 8.762 8.290 -0.037 0.000 0.548 8 V N -0.220 119.703 119.914 0.015 0.000 2.568 8 V HA -0.158 3.978 4.120 0.027 0.000 0.253 8 V C 0.344 176.462 176.094 0.039 0.000 1.072 8 V CA 2.332 64.647 62.300 0.026 0.000 1.084 8 V CB 0.164 32.001 31.823 0.022 0.000 0.676 8 V HN 0.212 8.409 8.190 0.012 0.000 0.469 9 S N -2.630 113.097 115.700 0.045 0.000 2.593 9 S HA -0.023 4.507 4.470 0.100 0.000 0.217 9 S C 0.234 174.936 174.600 0.171 0.000 0.966 9 S CA 0.223 58.488 58.200 0.109 0.000 0.914 9 S CB 0.612 63.900 63.200 0.148 0.000 0.776 9 S HN -0.302 7.982 8.310 0.024 0.040 0.523 10 G N 0.488 109.331 108.800 0.071 0.000 2.316 10 G HA2 -0.212 3.794 3.960 0.077 0.000 0.349 10 G HA3 -0.212 3.873 3.960 0.209 0.000 0.349 10 G C -2.588 172.294 174.900 -0.030 0.000 1.274 10 G CA -0.646 44.508 45.100 0.090 0.000 1.018 10 G HN -0.627 7.509 8.290 0.030 0.173 0.486 11 c N 0.801 119.404 118.600 0.006 0.000 2.647 11 c HA 0.378 5.074 4.570 -0.056 -0.160 0.296 11 c C -0.324 173.703 174.090 -0.105 0.000 1.403 11 c CA -1.591 54.709 56.329 -0.049 0.000 1.781 11 c CB -1.242 41.259 42.510 -0.015 0.000 2.464 11 c HN 0.173 8.450 8.230 0.078 0.000 0.559 12 H N -3.331 115.708 119.070 -0.052 0.000 2.551 12 H HA 0.081 4.476 4.556 -0.268 0.000 0.271 12 H C -0.197 175.251 175.328 0.201 0.000 0.984 12 H CA -0.647 55.377 56.048 -0.041 0.000 1.164 12 H CB -0.591 29.147 29.762 -0.041 0.000 1.437 12 H HN -0.067 7.966 8.280 -0.281 0.079 0.550 13 L N 1.304 122.398 121.223 -0.216 0.000 2.439 13 L HA -0.010 4.284 4.340 -0.077 0.000 0.269 13 L C -0.389 176.536 176.870 0.093 0.000 1.179 13 L CA 0.107 54.896 54.840 -0.084 0.000 0.828 13 L CB 0.626 42.601 42.059 -0.139 0.000 1.106 13 L HN -0.798 7.171 8.230 -0.329 0.064 0.467 14 K N 0.626 121.047 120.400 0.035 0.000 2.221 14 K HA 0.611 5.031 4.320 -0.101 -0.160 0.258 14 K C -0.771 175.798 176.600 -0.052 0.000 0.944 14 K CA -1.120 55.139 56.287 -0.047 0.000 0.823 14 K CB 1.741 34.201 32.500 -0.065 0.000 1.113 14 K HN -0.005 8.262 8.250 0.030 0.000 0.431 15 I N 3.451 123.972 120.570 -0.082 0.000 2.582 15 I HA 0.388 4.534 4.170 -0.041 0.000 0.292 15 I C -2.184 173.892 176.117 -0.069 0.000 1.066 15 I CA -1.450 59.815 61.300 -0.058 0.000 1.053 15 I CB 4.374 42.349 38.000 -0.042 0.000 1.241 15 I HN 0.603 8.741 8.210 -0.120 0.000 0.421 16 T N 8.936 123.461 114.554 -0.048 0.000 2.851 16 T HA 0.018 4.452 4.350 -0.059 -0.119 0.298 16 T C -0.426 174.252 174.700 -0.036 0.000 0.977 16 T CA 1.584 63.657 62.100 -0.046 0.000 1.126 16 T CB 0.423 69.272 68.868 -0.033 0.000 0.916 16 T HN 0.124 8.342 8.240 -0.037 0.000 0.529 17 c N 7.420 125.995 118.600 -0.041 0.000 2.401 17 c HA 0.258 4.980 4.570 -0.015 -0.161 0.365 17 c C 0.722 174.799 174.090 -0.021 0.000 1.250 17 c CA -1.612 54.701 56.329 -0.027 0.000 2.131 17 c CB -0.039 42.450 42.510 -0.035 0.000 2.445 17 c HN 0.166 8.365 8.230 -0.051 0.000 0.550 18 S N 3.738 119.432 115.700 -0.009 0.000 2.589 18 S HA -0.015 4.448 4.470 -0.012 0.000 0.265 18 S C 0.294 174.883 174.600 -0.019 0.000 1.342 18 S CA -0.537 57.657 58.200 -0.010 0.000 1.005 18 S CB 1.230 64.430 63.200 0.000 0.000 0.909 18 S HN 0.159 8.774 8.310 -0.000 -0.305 0.555 19 A N 1.076 123.883 122.820 -0.021 0.000 1.978 19 A HA -0.291 4.006 4.320 -0.037 0.000 0.220 19 A C 2.437 180.002 177.584 -0.032 0.000 1.170 19 A CA 1.939 53.958 52.037 -0.030 0.000 0.636 19 A CB -0.978 18.007 19.000 -0.025 0.000 0.810 19 A HN 0.374 8.514 8.150 -0.017 0.000 0.448 20 E N 0.429 120.619 120.200 -0.017 0.000 2.358 20 E HA -0.059 4.290 4.350 -0.001 0.000 0.195 20 E C 0.865 177.464 176.600 -0.002 0.000 1.010 20 E CA -0.045 56.349 56.400 -0.010 0.000 0.856 20 E CB -0.436 29.267 29.700 0.006 0.000 0.795 20 E HN 0.599 nan 8.360 nan 0.000 0.504 21 E N 1.655 121.857 120.200 0.002 0.000 1.856 21 E HA 0.050 4.399 4.350 -0.001 0.000 0.263 21 E C -0.705 175.878 176.600 -0.029 0.000 1.137 21 E CA -0.499 55.919 56.400 0.029 0.000 1.007 21 E CB 0.103 29.827 29.700 0.041 0.000 1.117 21 E HN 0.323 nan 8.360 nan 0.000 0.438 22 T N -1.504 112.979 114.554 -0.119 0.000 3.107 22 T HA 0.092 4.325 4.350 -0.195 0.000 0.249 22 T C -0.571 173.874 174.700 -0.425 0.000 1.096 22 T CA 0.044 61.969 62.100 -0.292 0.000 1.012 22 T CB 0.636 69.257 68.868 -0.412 0.000 0.977 22 T HN -0.222 7.964 8.240 -0.090 0.000 0.527 23 F N 1.264 121.215 119.950 0.001 0.000 2.492 23 F HA 0.662 5.370 4.527 0.000 -0.181 0.327 23 F C -0.988 174.813 175.800 0.001 0.000 1.079 23 F CA -1.752 56.253 58.000 0.009 0.000 0.967 23 F CB 3.051 42.068 39.000 0.030 0.000 1.169 23 F HN -0.527 7.770 8.300 0.087 0.055 0.472 24 c N 0.839 119.541 118.600 0.171 0.000 2.341 24 c HA 0.924 5.676 4.570 -0.036 -0.203 0.338 24 c C -0.576 173.567 174.090 0.088 0.000 1.257 24 c CA -1.349 55.001 56.329 0.034 0.000 1.883 24 c CB 0.243 42.734 42.510 -0.031 0.000 2.334 24 c HN 0.573 8.903 8.230 0.168 0.000 0.524 25 Y N -1.454 118.820 120.300 -0.043 0.000 2.487 25 Y HA 0.897 5.584 4.550 -0.053 -0.168 0.337 25 Y C -1.517 174.353 175.900 -0.049 0.000 1.076 25 Y CA -3.155 54.890 58.100 -0.091 0.000 1.115 25 Y CB 2.719 41.047 38.460 -0.221 0.000 1.235 25 Y HN 0.576 8.604 8.280 -0.420 0.000 0.468 26 K N 2.300 122.800 120.400 0.166 0.000 2.705 26 K HA 0.339 4.748 4.320 0.148 0.000 0.238 26 K C -2.366 174.423 176.600 0.315 0.000 0.996 26 K CA -0.500 55.900 56.287 0.190 0.000 1.007 26 K CB 2.892 35.488 32.500 0.161 0.000 1.206 26 K HN 0.132 8.501 8.250 0.198 0.000 0.488 27 W N 9.151 130.568 121.300 0.194 0.000 2.376 27 W HA 0.513 5.480 4.660 0.150 -0.218 0.312 27 W C -2.615 174.053 176.519 0.248 0.000 1.060 27 W CA -1.311 56.163 57.345 0.215 0.000 1.221 27 W CB 2.434 32.066 29.460 0.287 0.000 1.281 27 W HN 0.763 9.279 8.180 0.560 0.000 0.456 28 L N 7.837 129.018 121.223 -0.069 0.000 2.362 28 L HA 0.625 5.204 4.340 0.115 -0.169 0.275 28 L C -1.557 174.964 176.870 -0.582 0.000 0.998 28 L CA -1.818 52.960 54.840 -0.103 0.000 0.820 28 L CB 2.873 44.937 42.059 0.007 0.000 1.270 28 L HN 0.904 8.980 8.230 -0.257 0.000 0.415 29 N N 2.915 121.371 118.700 -0.406 0.000 2.408 29 N HA 0.234 4.740 4.740 -0.660 -0.161 0.257 29 N C 0.451 175.827 175.510 -0.223 0.000 1.064 29 N CA -0.697 52.109 53.050 -0.407 0.000 0.952 29 N CB 1.460 39.900 38.487 -0.078 0.000 1.093 29 N HN 0.107 8.427 8.380 -0.099 0.000 0.490 30 K N 6.569 126.811 120.400 -0.264 0.000 2.439 30 K HA -0.165 4.075 4.320 -0.133 0.000 0.197 30 K C 0.405 176.945 176.600 -0.099 0.000 1.041 30 K CA 2.254 58.443 56.287 -0.164 0.000 0.970 30 K CB 0.068 32.468 32.500 -0.166 0.000 0.773 30 K HN 0.467 8.393 8.250 -0.359 0.109 0.479 31 I N -1.493 119.014 120.570 -0.105 0.000 2.556 31 I HA -0.077 4.096 4.170 0.006 0.000 0.251 31 I C 1.519 177.637 176.117 0.001 0.000 1.105 31 I CA 1.287 62.573 61.300 -0.024 0.000 1.436 31 I CB 0.166 38.162 38.000 -0.007 0.000 1.139 31 I HN -0.098 8.222 8.210 -0.158 -0.205 0.438 32 S N -2.185 113.515 115.700 0.001 0.000 2.524 32 S HA -0.019 4.468 4.470 0.029 0.000 0.215 32 S C 0.754 175.372 174.600 0.031 0.000 0.986 32 S CA 0.498 58.714 58.200 0.028 0.000 0.911 32 S CB 1.851 65.081 63.200 0.050 0.000 0.805 32 S HN -0.326 8.273 8.310 -0.018 -0.300 0.501 33 N N -1.022 117.688 118.700 0.016 0.000 2.828 33 N HA -0.428 4.403 4.740 0.004 -0.090 0.248 33 N C -0.399 175.155 175.510 0.074 0.000 1.044 33 N CA 1.164 54.228 53.050 0.024 0.000 0.851 33 N CB -2.029 36.469 38.487 0.018 0.000 1.136 33 N HN 0.029 8.405 8.380 -0.007 0.000 0.572 34 E N 1.443 121.716 120.200 0.120 0.000 2.452 34 E HA -0.123 4.226 4.350 -0.001 0.000 0.261 34 E C -1.287 175.495 176.600 0.303 0.000 0.987 34 E CA -0.177 56.345 56.400 0.203 0.000 0.926 34 E CB 0.763 30.616 29.700 0.255 0.000 0.934 34 E HN -0.109 nan 8.360 nan 0.000 0.452 35 R N 4.503 125.175 120.500 0.287 0.000 2.338 35 R HA 0.374 5.082 4.340 0.392 -0.133 0.317 35 R C -1.034 175.541 176.300 0.458 0.000 0.968 35 R CA -1.126 55.180 56.100 0.343 0.000 0.849 35 R CB 1.668 32.087 30.300 0.198 0.000 1.128 35 R HN 0.370 8.775 8.270 0.224 0.000 0.448 36 W N 7.620 129.138 121.300 0.363 0.000 2.499 36 W HA 0.236 4.988 4.660 0.154 0.000 0.320 36 W C -3.442 173.263 176.519 0.310 0.000 1.010 36 W CA -1.638 55.865 57.345 0.264 0.000 1.267 36 W CB 1.421 30.926 29.460 0.075 0.000 1.316 36 W HN 1.000 9.635 8.180 0.758 0.000 0.431 37 L N 7.428 128.645 121.223 -0.009 0.000 2.370 37 L HA 0.878 5.026 4.340 -0.627 -0.184 0.266 37 L C -0.565 175.801 176.870 -0.840 0.000 1.002 37 L CA -1.617 52.954 54.840 -0.448 0.000 0.818 37 L CB 4.066 46.048 42.059 -0.128 0.000 1.325 37 L HN 0.113 8.441 8.230 0.163 0.000 0.418 38 G N -0.528 107.415 108.800 -1.428 0.000 2.325 38 G HA2 -0.047 3.762 3.960 -0.448 0.000 0.295 38 G HA3 -0.047 3.515 3.960 -0.663 0.000 0.295 38 G C -3.091 171.403 174.900 -0.677 0.000 1.274 38 G CA 0.271 44.865 45.100 -0.844 0.000 0.857 38 G HN -0.524 6.760 8.290 -1.677 0.000 0.499 39 c N 0.382 118.877 118.600 -0.175 0.000 2.405 39 c HA 0.946 5.707 4.570 0.001 -0.190 0.365 39 c C -0.360 173.859 174.090 0.215 0.000 1.233 39 c CA -1.398 54.942 56.329 0.018 0.000 2.230 39 c CB 0.448 42.964 42.510 0.010 0.000 2.443 39 c HN 0.114 8.274 8.230 -0.117 0.000 0.556 40 A N 2.184 125.146 122.820 0.237 0.000 2.594 40 A HA 0.400 4.809 4.320 0.148 0.000 0.295 40 A C -1.643 176.080 177.584 0.232 0.000 1.071 40 A CA -0.481 51.676 52.037 0.201 0.000 0.685 40 A CB 3.208 22.285 19.000 0.129 0.000 1.285 40 A HN 0.528 8.814 8.150 0.227 0.000 0.405 41 K N 0.338 120.833 120.400 0.159 0.000 2.103 41 K HA -0.083 4.518 4.320 0.178 -0.174 0.204 41 K C 0.310 177.072 176.600 0.270 0.000 1.052 41 K CA 1.958 58.352 56.287 0.178 0.000 0.945 41 K CB 0.304 32.860 32.500 0.093 0.000 0.722 41 K HN 0.407 8.722 8.250 0.107 0.000 0.443 42 T N -5.504 109.122 114.554 0.120 0.000 2.887 42 T HA 0.113 4.472 4.350 0.016 0.000 0.288 42 T C -1.551 172.983 174.700 -0.277 0.000 1.021 42 T CA -1.786 60.293 62.100 -0.036 0.000 1.000 42 T CB 2.163 71.001 68.868 -0.051 0.000 1.034 42 T HN -0.736 7.545 8.240 0.068 0.000 0.467 43 c N 4.660 122.905 118.600 -0.592 0.000 2.832 43 c HA 0.271 4.596 4.570 -0.408 0.000 0.383 43 c C -2.077 171.714 174.090 -0.499 0.000 1.046 43 c CA -0.104 55.853 56.329 -0.619 0.000 1.242 43 c CB 1.361 43.331 42.510 -0.902 0.000 1.693 43 c HN 0.403 8.267 8.230 -0.610 0.000 0.497 44 T N 7.211 121.592 114.554 -0.288 0.000 2.792 44 T HA 0.174 4.403 4.350 -0.201 0.000 0.280 44 T C -0.647 173.951 174.700 -0.170 0.000 0.990 44 T CA 0.080 62.064 62.100 -0.194 0.000 0.960 44 T CB 1.033 69.828 68.868 -0.122 0.000 0.939 44 T HN -0.063 8.027 8.240 -0.250 0.000 0.439 45 E N 5.772 125.875 120.200 -0.161 0.000 2.373 45 E HA 0.137 4.486 4.350 -0.001 0.000 0.267 45 E C -1.300 175.200 176.600 -0.166 0.000 1.032 45 E CA -0.084 56.206 56.400 -0.182 0.000 0.889 45 E CB 0.767 30.372 29.700 -0.159 0.000 0.984 45 E HN 0.266 nan 8.360 nan 0.000 0.425 46 I N 3.222 123.653 120.570 -0.232 0.000 2.619 46 I HA 0.124 4.218 4.170 -0.126 0.000 0.292 46 I C -1.779 174.203 176.117 -0.225 0.000 1.100 46 I CA -0.834 60.355 61.300 -0.184 0.000 1.043 46 I CB 3.805 41.714 38.000 -0.152 0.000 1.239 46 I HN -0.127 7.888 8.210 -0.324 0.000 0.420 47 D N 6.239 126.572 120.400 -0.113 0.000 2.472 47 D HA 0.416 5.168 4.640 -0.029 -0.130 0.248 47 D C -1.153 175.140 176.300 -0.013 0.000 1.271 47 D CA -0.604 53.373 54.000 -0.038 0.000 0.888 47 D CB 0.547 41.358 40.800 0.018 0.000 1.337 47 D HN 0.130 8.450 8.370 -0.083 0.000 0.526 48 T N -1.117 113.408 114.554 -0.047 0.000 2.844 48 T HA 0.556 4.941 4.350 0.058 0.000 0.274 48 T C 1.321 176.016 174.700 -0.008 0.000 0.991 48 T CA -2.887 59.210 62.100 -0.005 0.000 0.983 48 T CB 2.198 71.051 68.868 -0.025 0.000 1.310 48 T HN 0.244 8.425 8.240 -0.099 0.000 0.596 49 W N -0.987 120.306 121.300 -0.013 0.000 2.350 49 W HA -0.168 4.486 4.660 -0.011 0.000 0.289 49 W C -0.887 175.618 176.519 -0.023 0.000 1.215 49 W CA 2.601 59.938 57.345 -0.013 0.000 1.236 49 W CB -0.415 29.041 29.460 -0.006 0.000 1.130 49 W HN 0.484 8.876 8.180 0.353 0.000 0.541 50 N N -4.024 114.005 118.700 -1.119 0.000 2.210 50 N HA 0.047 4.268 4.740 -0.865 0.000 0.203 50 N C -1.615 173.491 175.510 -0.673 0.000 1.175 50 N CA -0.161 52.193 53.050 -1.161 0.000 0.894 50 N CB 2.367 39.720 38.487 -1.891 0.000 1.041 50 N HN -0.573 7.067 8.380 -1.179 0.033 0.506 51 V N 0.524 120.116 119.914 -0.536 0.000 2.638 51 V HA 0.507 4.385 4.120 -0.701 -0.178 0.306 51 V C -2.842 173.054 176.094 -0.330 0.000 1.052 51 V CA -0.876 61.097 62.300 -0.546 0.000 0.885 51 V CB 3.714 35.220 31.823 -0.528 0.000 0.999 51 V HN -0.764 7.134 8.190 -0.487 0.000 0.424 52 Y N 8.121 128.141 120.300 -0.467 0.000 2.364 52 Y HA 0.634 5.252 4.550 -0.219 -0.200 0.340 52 Y C -2.896 172.833 175.900 -0.286 0.000 0.975 52 Y CA -2.442 55.487 58.100 -0.284 0.000 1.089 52 Y CB 3.727 42.068 38.460 -0.199 0.000 1.192 52 Y HN 0.594 8.640 8.280 -0.391 0.000 0.454 53 N N 7.447 125.722 118.700 -0.708 0.000 2.310 53 N HA 0.633 5.459 4.740 -0.225 -0.221 0.292 53 N C -2.148 173.024 175.510 -0.563 0.000 1.049 53 N CA -0.839 51.962 53.050 -0.415 0.000 0.849 53 N CB 4.064 42.474 38.487 -0.128 0.000 1.532 53 N HN 0.401 8.309 8.380 -0.787 0.000 0.479 54 K N 4.828 125.050 120.400 -0.295 0.000 2.316 54 K HA 0.438 4.762 4.320 -0.224 -0.138 0.251 54 K C -2.096 174.492 176.600 -0.020 0.000 0.934 54 K CA -1.666 54.528 56.287 -0.155 0.000 0.802 54 K CB 3.760 36.274 32.500 0.023 0.000 1.171 54 K HN -0.099 8.076 8.250 -0.125 0.000 0.426 55 c N 4.034 122.626 118.600 -0.013 0.000 2.456 55 c HA 0.934 5.709 4.570 0.078 -0.158 0.325 55 c C -0.192 173.985 174.090 0.144 0.000 1.217 55 c CA -1.196 55.164 56.329 0.050 0.000 1.687 55 c CB 0.688 43.141 42.510 -0.096 0.000 2.270 55 c HN 0.010 8.566 8.230 -0.033 -0.346 0.499 56 c N 1.494 120.224 118.600 0.216 0.000 3.241 56 c HA 0.680 5.348 4.570 0.163 0.000 0.312 56 c C -1.425 172.756 174.090 0.151 0.000 1.350 56 c CA -1.259 55.169 56.329 0.164 0.000 1.415 56 c CB 2.867 45.435 42.510 0.097 0.000 1.770 56 c HN 0.917 9.296 8.230 0.247 0.000 0.466 57 T N -2.416 112.166 114.554 0.047 0.000 3.288 57 T HA 0.410 4.853 4.350 -0.094 -0.150 0.293 57 T C -0.633 174.029 174.700 -0.064 0.000 1.008 57 T CA -0.939 61.121 62.100 -0.065 0.000 0.929 57 T CB 0.161 68.935 68.868 -0.157 0.000 1.152 57 T HN 0.094 8.361 8.240 0.044 0.000 0.517 58 T N -1.546 112.989 114.554 -0.031 0.000 2.916 58 T HA 0.207 4.525 4.350 -0.052 0.000 0.292 58 T C -1.170 173.502 174.700 -0.046 0.000 1.064 58 T CA -2.453 59.624 62.100 -0.039 0.000 1.011 58 T CB 2.665 71.519 68.868 -0.023 0.000 1.152 58 T HN -0.931 7.304 8.240 -0.009 0.000 0.510 59 N N 3.139 121.804 118.700 -0.058 0.000 2.359 59 N HA -0.374 4.449 4.740 -0.102 -0.144 0.261 59 N C 0.812 176.262 175.510 -0.100 0.000 1.267 59 N CA 1.441 54.440 53.050 -0.086 0.000 0.864 59 N CB 0.101 38.542 38.487 -0.076 0.000 1.063 59 N HN 0.254 8.603 8.380 -0.052 0.000 0.474 60 L N -1.317 119.796 121.223 -0.184 0.000 3.737 60 L HA -0.406 3.651 4.340 -0.472 0.000 0.418 60 L C 0.507 177.370 176.870 -0.012 0.000 1.216 60 L CA 0.965 55.630 54.840 -0.291 0.000 0.915 60 L CB -3.014 38.803 42.059 -0.403 0.000 1.834 60 L HN 0.574 8.684 8.230 -0.200 0.000 0.943 61 c N -4.677 113.930 118.600 0.011 0.000 2.514 61 c HA 0.010 4.626 4.570 0.076 0.000 0.271 61 c C 0.896 175.054 174.090 0.113 0.000 1.399 61 c CA -0.438 55.931 56.329 0.066 0.000 1.765 61 c CB -0.181 42.353 42.510 0.040 0.000 1.893 61 c HN -0.162 8.032 8.230 -0.031 0.017 0.531 62 N N 1.439 120.223 118.700 0.139 0.000 3.303 62 N HA -0.047 4.758 4.740 0.109 0.000 0.304 62 N C -0.397 175.229 175.510 0.193 0.000 1.302 62 N CA -0.877 52.255 53.050 0.136 0.000 1.213 62 N CB -1.927 36.594 38.487 0.057 0.000 1.481 62 N HN 0.083 8.489 8.380 0.118 0.046 0.546 63 T N 0.000 114.642 114.554 0.147 0.000 3.816 63 T HA 0.000 4.305 4.350 -0.076 0.000 0.228 63 T CA 0.000 62.116 62.100 0.027 0.000 1.349 63 T CB 0.000 68.892 68.868 0.041 0.000 0.612 63 T HN 0.000 8.254 8.240 0.142 0.072 0.658