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 1dem_1_A DATA FIRST_RESID 1 DATA SEQUENCE QPLRKLcILH RNPGRcYQKI PAFYYNQKKK QcEGFTWSGc GGNSNRFKTI DATA SEQUENCE EEcRRTcIRK 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 Q HA 0.000 4.348 4.340 0.013 0.000 0.214 1 Q C 0.000 176.011 176.000 0.019 0.000 1.003 1 Q CA 0.000 55.815 55.803 0.019 0.000 1.022 1 Q CB 0.000 28.752 28.738 0.024 0.000 1.108 2 P HA -0.130 4.283 4.420 -0.011 0.000 0.267 2 P C -0.206 177.089 177.300 -0.008 0.000 1.200 2 P CA -0.497 62.597 63.100 -0.010 0.000 0.772 2 P CB 0.627 32.312 31.700 -0.025 0.000 0.855 3 L N -0.885 120.325 121.223 -0.022 0.000 3.671 3 L HA -0.362 4.006 4.340 -0.023 -0.041 0.609 3 L C -0.472 176.412 176.870 0.022 0.000 1.251 3 L CA 1.163 55.997 54.840 -0.010 0.000 0.934 3 L CB -1.666 40.385 42.059 -0.014 0.000 1.496 3 L HN 0.369 8.470 8.230 -0.044 0.103 0.854 4 R N 0.300 120.824 120.500 0.041 0.000 2.500 4 R HA 0.210 4.577 4.340 0.045 0.000 0.277 4 R C 0.433 176.775 176.300 0.071 0.000 1.026 4 R CA -1.415 54.719 56.100 0.057 0.000 1.058 4 R CB 1.270 31.613 30.300 0.073 0.000 1.078 4 R HN -0.522 7.772 8.270 0.040 0.000 0.509 5 K N 1.812 122.248 120.400 0.060 0.000 2.442 5 K HA -0.138 4.217 4.320 0.058 0.000 0.198 5 K C 1.572 178.214 176.600 0.070 0.000 1.042 5 K CA 2.409 58.731 56.287 0.058 0.000 0.958 5 K CB -0.598 31.928 32.500 0.043 0.000 0.766 5 K HN 0.429 8.710 8.250 0.051 0.000 0.474 6 L N -2.026 119.250 121.223 0.089 0.000 2.275 6 L HA -0.090 4.300 4.340 0.083 0.000 0.215 6 L C 0.896 177.856 176.870 0.150 0.000 1.119 6 L CA 1.874 56.778 54.840 0.106 0.000 0.790 6 L CB -0.240 41.886 42.059 0.111 0.000 0.919 6 L HN -0.179 8.038 8.230 0.089 0.066 0.443 7 c N -4.095 114.609 118.600 0.172 0.000 2.618 7 c HA -0.057 4.692 4.570 0.297 0.000 0.264 7 c C 0.520 174.679 174.090 0.114 0.000 1.334 7 c CA 1.278 57.740 56.329 0.220 0.000 1.731 7 c CB -1.585 41.055 42.510 0.216 0.000 1.852 7 c HN -0.549 7.703 8.230 0.140 0.062 0.566 8 I N -1.497 119.096 120.570 0.038 0.000 3.603 8 I HA -0.126 4.078 4.170 -0.209 -0.160 0.297 8 I C 0.700 176.777 176.117 -0.066 0.000 1.269 8 I CA 1.244 62.501 61.300 -0.072 0.000 1.361 8 I CB 0.310 38.307 38.000 -0.004 0.000 1.063 8 I HN -0.497 7.559 8.210 0.069 0.195 0.448 9 L N -2.330 118.904 121.223 0.018 0.000 2.610 9 L HA -0.115 4.293 4.340 0.113 0.000 0.232 9 L C -0.425 176.533 176.870 0.147 0.000 1.149 9 L CA -0.226 54.663 54.840 0.082 0.000 0.872 9 L CB -0.861 41.236 42.059 0.062 0.000 0.992 9 L HN -0.643 7.568 8.230 0.039 0.043 0.447 10 H N -6.442 112.653 119.070 0.042 0.000 1.609 10 H HA -0.356 4.363 4.556 0.273 0.000 0.119 10 H C -1.030 174.243 175.328 -0.092 0.000 1.456 10 H CA 1.123 57.215 56.048 0.074 0.000 1.836 10 H CB -0.281 29.483 29.762 0.004 0.000 2.167 10 H HN -0.733 7.367 8.280 -0.165 0.081 0.944 11 R N -0.184 120.124 120.500 -0.319 0.000 2.640 11 R HA -0.290 3.581 4.340 -0.782 0.000 0.270 11 R C -0.821 175.262 176.300 -0.362 0.000 1.024 11 R CA 0.863 56.517 56.100 -0.745 0.000 1.085 11 R CB 0.073 29.533 30.300 -1.400 0.000 0.963 11 R HN 0.217 8.117 8.270 -0.616 0.000 0.426 12 N N 4.005 122.570 118.700 -0.225 0.000 2.791 12 N HA 0.310 5.017 4.740 -0.055 0.000 0.265 12 N C -1.333 174.236 175.510 0.097 0.000 1.580 12 N CA -1.799 51.233 53.050 -0.030 0.000 0.809 12 N CB 0.216 38.703 38.487 0.001 0.000 1.178 12 N HN -0.074 8.113 8.380 -0.321 0.000 0.499 13 P HA -0.049 4.492 4.420 0.200 0.000 0.214 13 P C 0.235 177.406 177.300 -0.214 0.000 1.162 13 P CA 0.899 64.061 63.100 0.103 0.000 0.874 13 P CB 0.591 32.402 31.700 0.185 0.000 0.784 14 G N -1.365 107.345 108.800 -0.151 0.000 2.756 14 G HA2 -0.301 3.574 3.960 -0.142 0.000 0.678 14 G HA3 -0.301 3.428 3.960 -0.245 0.084 0.678 14 G C -1.573 173.200 174.900 -0.212 0.000 1.349 14 G CA -0.582 44.403 45.100 -0.192 0.000 0.847 14 G HN -0.291 7.953 8.290 -0.077 0.000 0.548 15 R N 0.300 120.673 120.500 -0.213 0.000 2.593 15 R HA 0.019 4.234 4.340 -0.209 0.000 0.282 15 R C -1.180 174.899 176.300 -0.369 0.000 1.300 15 R CA 0.393 56.352 56.100 -0.236 0.000 1.221 15 R CB -1.124 29.067 30.300 -0.182 0.000 1.157 15 R HN 0.292 8.445 8.270 -0.194 0.000 0.555 16 c N 4.196 122.526 118.600 -0.450 0.000 3.104 16 c HA 0.212 4.124 4.570 -1.097 0.000 0.206 16 c C -0.896 172.851 174.090 -0.572 0.000 1.429 16 c CA -0.533 55.378 56.329 -0.697 0.000 1.105 16 c CB -0.358 41.860 42.510 -0.487 0.000 1.904 16 c HN 0.434 8.456 8.230 -0.346 0.000 0.626 17 Y N -2.257 118.003 120.300 -0.067 0.000 4.929 17 Y HA -0.373 4.162 4.550 -0.026 0.000 0.253 17 Y C -1.305 174.590 175.900 -0.008 0.000 0.946 17 Y CA 0.193 58.275 58.100 -0.031 0.000 1.905 17 Y CB -2.050 36.400 38.460 -0.017 0.000 1.400 17 Y HN 0.281 8.230 8.280 -0.552 0.000 0.531 18 Q N -1.869 117.979 119.800 0.080 0.000 2.867 18 Q HA -0.365 4.163 4.340 0.073 -0.144 0.141 18 Q C -1.291 174.803 176.000 0.157 0.000 1.519 18 Q CA 1.156 57.015 55.803 0.093 0.000 0.471 18 Q CB -0.276 28.499 28.738 0.062 0.000 0.652 18 Q HN -0.297 7.913 8.270 -0.014 0.051 0.319 19 K N 4.188 124.734 120.400 0.243 0.000 2.473 19 K HA 0.155 4.554 4.320 0.132 0.000 0.183 19 K C -1.659 175.021 176.600 0.133 0.000 1.854 19 K CA 0.821 57.248 56.287 0.235 0.000 1.084 19 K CB 2.747 35.455 32.500 0.346 0.000 1.684 19 K HN 0.679 9.013 8.250 0.326 0.112 0.565 20 I N 2.317 122.950 120.570 0.105 0.000 2.862 20 I HA 0.385 4.405 4.170 -0.248 0.000 0.285 20 I C -2.139 173.792 176.117 -0.310 0.000 1.339 20 I CA -3.332 57.794 61.300 -0.289 0.000 1.002 20 I CB 0.282 37.685 38.000 -0.995 0.000 1.618 20 I HN -0.615 7.782 8.210 0.312 0.000 0.593 21 P HA 0.030 4.284 4.420 -0.453 -0.105 0.267 21 P C -1.231 175.861 177.300 -0.347 0.000 1.205 21 P CA -0.269 62.635 63.100 -0.327 0.000 0.765 21 P CB -0.235 31.335 31.700 -0.218 0.000 0.828 22 A N 2.252 124.782 122.820 -0.484 0.000 4.834 22 A HA 0.295 4.554 4.320 -0.102 0.000 0.203 22 A C -2.278 175.164 177.584 -0.237 0.000 0.816 22 A CA -0.614 51.295 52.037 -0.212 0.000 0.730 22 A CB 2.516 21.504 19.000 -0.020 0.000 1.852 22 A HN 0.489 8.210 8.150 -0.715 0.000 0.922 23 F N -5.345 114.933 119.950 0.547 0.000 2.643 23 F HA 0.765 5.891 4.527 0.718 -0.168 0.314 23 F C -1.832 174.406 175.800 0.731 0.000 1.096 23 F CA -1.204 57.188 58.000 0.653 0.000 0.953 23 F CB 5.160 44.365 39.000 0.343 0.000 1.345 23 F HN 0.053 8.810 8.300 0.761 0.000 0.468 24 Y N -4.195 116.381 120.300 0.460 0.000 2.588 24 Y HA 0.646 5.626 4.550 0.302 -0.249 0.343 24 Y C -2.724 173.322 175.900 0.242 0.000 1.065 24 Y CA -2.833 55.386 58.100 0.199 0.000 1.038 24 Y CB 3.243 41.585 38.460 -0.196 0.000 1.297 24 Y HN 1.107 9.811 8.280 0.706 0.000 0.467 25 Y N 3.112 123.327 120.300 -0.140 0.000 2.531 25 Y HA -0.037 4.449 4.550 -0.303 -0.118 0.347 25 Y C -1.245 174.371 175.900 -0.472 0.000 1.024 25 Y CA -1.613 56.305 58.100 -0.304 0.000 1.306 25 Y CB -0.104 38.234 38.460 -0.203 0.000 1.149 25 Y HN -0.356 8.331 8.280 0.306 -0.224 0.527 26 N N 8.095 126.532 118.700 -0.438 0.000 2.415 26 N HA -0.001 4.526 4.740 -0.355 0.000 0.250 26 N C -0.230 175.080 175.510 -0.333 0.000 1.127 26 N CA -0.293 52.512 53.050 -0.408 0.000 0.945 26 N CB 0.371 38.688 38.487 -0.283 0.000 1.196 26 N HN 0.294 8.576 8.380 -0.163 0.000 0.499 27 Q N 6.757 126.300 119.800 -0.428 0.000 2.938 27 Q HA 0.017 4.037 4.340 -0.534 0.000 0.343 27 Q C -1.174 174.784 176.000 -0.071 0.000 1.185 27 Q CA 0.522 56.074 55.803 -0.418 0.000 0.939 27 Q CB -1.750 26.674 28.738 -0.524 0.000 1.480 27 Q HN 0.566 8.673 8.270 -0.272 0.000 0.442 28 K N -2.164 118.220 120.400 -0.026 0.000 2.556 28 K HA 0.067 4.396 4.320 0.016 0.000 0.201 28 K C -0.198 176.414 176.600 0.020 0.000 1.423 28 K CA 0.462 56.758 56.287 0.016 0.000 1.010 28 K CB 1.753 34.277 32.500 0.040 0.000 1.409 28 K HN -0.050 8.048 8.250 -0.055 0.120 0.538 29 K N -0.227 120.187 120.400 0.022 0.000 3.861 29 K HA 0.010 4.351 4.320 0.035 0.000 0.225 29 K C -0.555 176.093 176.600 0.079 0.000 1.097 29 K CA 0.339 56.650 56.287 0.040 0.000 1.792 29 K CB 1.164 33.683 32.500 0.032 0.000 2.642 29 K HN -0.539 7.802 8.250 0.004 -0.088 0.702 30 K N -5.204 115.267 120.400 0.118 0.000 2.798 30 K HA 0.232 4.726 4.320 0.290 0.000 0.145 30 K C -1.973 174.662 176.600 0.057 0.000 1.147 30 K CA -0.339 56.038 56.287 0.151 0.000 1.138 30 K CB -0.119 32.412 32.500 0.051 0.000 0.880 30 K HN -0.050 8.258 8.250 0.097 0.000 0.419 31 Q N -1.969 117.880 119.800 0.082 0.000 2.685 31 Q HA 0.248 4.483 4.340 -0.175 0.000 0.301 31 Q C -2.782 173.220 176.000 0.005 0.000 0.924 31 Q CA -0.716 55.060 55.803 -0.044 0.000 0.755 31 Q CB 3.387 32.093 28.738 -0.053 0.000 1.470 31 Q HN -0.645 7.725 8.270 0.168 0.000 0.434 32 c N 2.434 120.998 118.600 -0.061 0.000 2.540 32 c HA 0.240 4.891 4.570 -0.020 -0.092 0.377 32 c C 0.470 174.650 174.090 0.150 0.000 1.274 32 c CA 0.249 56.585 56.329 0.011 0.000 1.718 32 c CB -2.275 40.238 42.510 0.005 0.000 2.391 32 c HN 0.772 8.924 8.230 -0.130 0.000 0.565 33 E N 8.473 128.688 120.200 0.025 0.000 2.314 33 E HA 0.212 4.720 4.350 0.263 0.000 0.262 33 E C -0.810 176.042 176.600 0.419 0.000 1.093 33 E CA -1.613 54.888 56.400 0.169 0.000 0.908 33 E CB 2.935 32.631 29.700 -0.006 0.000 1.091 33 E HN 0.369 8.544 8.360 -0.309 0.000 0.425 34 G N -0.484 108.502 108.800 0.310 0.000 2.476 34 G HA2 0.343 4.140 3.960 -0.454 0.000 0.269 34 G HA3 0.343 4.041 3.960 -0.436 0.000 0.269 34 G C -1.751 173.320 174.900 0.286 0.000 1.195 34 G CA -0.460 44.598 45.100 -0.070 0.000 0.843 34 G HN 0.041 8.497 8.290 0.276 0.000 0.545 35 F N -1.051 118.882 119.950 -0.029 0.000 2.715 35 F HA 0.474 5.011 4.527 0.016 0.000 0.318 35 F C -2.852 172.935 175.800 -0.021 0.000 1.141 35 F CA -2.200 55.813 58.000 0.021 0.000 0.950 35 F CB 2.313 41.328 39.000 0.025 0.000 1.374 35 F HN 0.274 8.481 8.300 0.049 0.122 0.477 36 T N 1.377 115.811 114.554 -0.200 0.000 2.809 36 T HA 0.173 4.252 4.350 -0.453 0.000 0.296 36 T C -1.975 172.569 174.700 -0.260 0.000 1.015 36 T CA -0.816 61.093 62.100 -0.318 0.000 0.954 36 T CB 0.426 69.236 68.868 -0.096 0.000 0.950 36 T HN -0.019 8.308 8.240 0.146 0.000 0.450 37 W N 8.583 129.472 121.300 -0.685 0.000 2.161 37 W HA -0.072 4.563 4.660 -0.041 0.000 0.344 37 W C -0.951 175.496 176.519 -0.120 0.000 1.262 37 W CA 0.393 57.557 57.345 -0.303 0.000 1.270 37 W CB 2.023 31.295 29.460 -0.313 0.000 1.126 37 W HN -0.259 7.630 8.180 -0.484 0.000 0.598 38 S N 3.841 119.454 115.700 -0.146 0.000 2.783 38 S HA 0.289 4.837 4.470 0.012 -0.070 0.205 38 S C 0.023 174.371 174.600 -0.420 0.000 0.910 38 S CA 1.137 59.206 58.200 -0.218 0.000 0.861 38 S CB 1.738 64.765 63.200 -0.288 0.000 0.830 38 S HN -0.033 7.915 8.310 -0.604 0.000 0.630 39 G N -1.277 106.851 108.800 -1.121 0.000 4.187 39 G HA2 -0.054 3.531 3.960 -0.626 0.000 0.174 39 G HA3 -0.054 3.881 3.960 -0.288 -0.147 0.174 39 G C -1.973 172.525 174.900 -0.671 0.000 0.947 39 G CA 1.083 45.694 45.100 -0.816 0.000 0.940 39 G HN -0.415 7.124 8.290 -1.253 0.000 0.410 40 c N 0.483 118.752 118.600 -0.552 0.000 3.079 40 c HA 0.514 4.934 4.570 -0.250 0.000 0.246 40 c C -0.754 173.175 174.090 -0.269 0.000 1.025 40 c CA -2.294 53.853 56.329 -0.303 0.000 1.081 40 c CB -0.336 42.081 42.510 -0.155 0.000 1.757 40 c HN -0.052 7.820 8.230 -0.597 0.000 0.646 41 G N 0.676 109.294 108.800 -0.302 0.000 2.547 41 G HA2 0.090 3.965 3.960 -0.143 0.000 0.291 41 G HA3 0.090 3.921 3.960 -0.215 0.000 0.291 41 G C -1.671 173.132 174.900 -0.162 0.000 1.471 41 G CA 0.809 45.786 45.100 -0.204 0.000 0.798 41 G HN -0.147 7.895 8.290 -0.412 0.000 0.504 42 G N 1.414 110.158 108.800 -0.094 0.000 2.829 42 G HA2 -0.273 3.660 3.960 -0.044 0.000 0.628 42 G HA3 -0.273 3.785 3.960 -0.048 -0.127 0.628 42 G C -0.733 174.162 174.900 -0.009 0.000 1.412 42 G CA -0.461 44.610 45.100 -0.049 0.000 0.864 42 G HN -0.048 8.189 8.290 -0.088 0.000 0.544 43 N N 1.320 120.026 118.700 0.011 0.000 2.141 43 N HA -0.038 4.718 4.740 0.027 0.000 0.187 43 N C -0.653 174.895 175.510 0.062 0.000 1.066 43 N CA 1.910 54.979 53.050 0.032 0.000 0.931 43 N CB 0.590 39.096 38.487 0.031 0.000 1.086 43 N HN 0.289 8.670 8.380 0.003 0.000 0.471 44 S N -2.566 113.176 115.700 0.070 0.000 4.055 44 S HA 0.075 4.627 4.470 0.136 0.000 0.180 44 S C -1.636 173.014 174.600 0.083 0.000 1.191 44 S CA 0.049 58.300 58.200 0.086 0.000 1.195 44 S CB 1.779 65.004 63.200 0.043 0.000 1.932 44 S HN -0.323 8.157 8.310 0.056 -0.136 0.781 45 N N -0.404 118.341 118.700 0.075 0.000 2.696 45 N HA -0.395 4.532 4.740 0.313 0.000 0.249 45 N C -1.683 173.934 175.510 0.177 0.000 1.090 45 N CA 0.934 54.096 53.050 0.187 0.000 0.716 45 N CB -0.378 38.225 38.487 0.194 0.000 1.020 45 N HN 0.213 8.635 8.380 0.070 0.000 0.548 46 R N -1.762 118.752 120.500 0.023 0.000 2.235 46 R HA 0.086 4.789 4.340 0.605 0.000 0.338 46 R C -0.797 175.405 176.300 -0.164 0.000 1.087 46 R CA -0.731 55.480 56.100 0.185 0.000 0.948 46 R CB -1.303 29.107 30.300 0.184 0.000 1.099 46 R HN -0.522 7.649 8.270 -0.107 0.035 0.483 47 F N 6.977 127.133 119.950 0.344 0.000 2.460 47 F HA 0.257 4.882 4.527 0.164 0.000 0.341 47 F C -0.247 175.752 175.800 0.331 0.000 1.130 47 F CA -1.156 56.995 58.000 0.251 0.000 0.962 47 F CB 2.637 41.759 39.000 0.203 0.000 1.171 47 F HN 0.812 9.527 8.300 0.693 0.000 0.436 48 K N 2.635 123.240 120.400 0.342 0.000 2.025 48 K HA -0.197 4.311 4.320 0.313 0.000 0.207 48 K C -0.202 176.578 176.600 0.300 0.000 1.049 48 K CA 2.710 59.172 56.287 0.291 0.000 0.933 48 K CB -0.202 32.374 32.500 0.127 0.000 0.714 48 K HN 0.490 8.876 8.250 0.228 0.000 0.438 49 T N -4.971 109.656 114.554 0.121 0.000 2.888 49 T HA 0.183 4.376 4.350 -0.260 0.000 0.284 49 T C 0.119 174.674 174.700 -0.242 0.000 1.017 49 T CA -1.771 60.259 62.100 -0.116 0.000 1.022 49 T CB 1.701 70.536 68.868 -0.056 0.000 1.013 49 T HN -0.576 7.768 8.240 0.173 0.000 0.465 50 I N 1.864 122.127 120.570 -0.512 0.000 2.394 50 I HA -0.478 3.436 4.170 -0.426 0.000 0.251 50 I C 1.464 177.418 176.117 -0.273 0.000 1.136 50 I CA 3.686 64.716 61.300 -0.450 0.000 1.425 50 I CB -0.211 37.490 38.000 -0.497 0.000 1.079 50 I HN 0.591 8.434 8.210 -0.610 0.000 0.425 51 E N 0.265 120.341 120.200 -0.208 0.000 2.028 51 E HA -0.386 3.861 4.350 -0.171 0.000 0.190 51 E C 2.079 178.586 176.600 -0.154 0.000 0.984 51 E CA 3.319 59.623 56.400 -0.159 0.000 0.800 51 E CB -0.824 28.808 29.700 -0.113 0.000 0.758 51 E HN 0.358 8.535 8.360 -0.200 0.064 0.448 52 E N -0.837 119.304 120.200 -0.098 0.000 2.171 52 E HA -0.273 4.068 4.350 -0.015 0.000 0.197 52 E C 1.996 178.512 176.600 -0.140 0.000 0.997 52 E CA 3.073 59.462 56.400 -0.017 0.000 0.810 52 E CB -0.849 28.908 29.700 0.095 0.000 0.738 52 E HN 0.317 8.624 8.360 -0.087 0.000 0.467 53 c N -0.211 118.180 118.600 -0.347 0.000 2.508 53 c HA -0.244 2.981 4.570 -2.243 0.000 0.280 53 c C 1.590 175.247 174.090 -0.723 0.000 1.262 53 c CA 2.184 57.947 56.329 -0.944 0.000 1.706 53 c CB -1.243 40.947 42.510 -0.534 0.000 2.078 53 c HN -0.506 7.461 8.230 -0.221 0.131 0.480 54 R N -1.292 118.935 120.500 -0.454 0.000 2.193 54 R HA -0.313 3.735 4.340 -0.486 0.000 0.229 54 R C 3.118 179.239 176.300 -0.299 0.000 1.110 54 R CA 3.326 59.194 56.100 -0.388 0.000 0.988 54 R CB -0.474 29.651 30.300 -0.291 0.000 0.871 54 R HN -0.028 8.020 8.270 -0.370 0.000 0.458 55 R N -2.246 118.110 120.500 -0.239 0.000 2.096 55 R HA -0.164 4.100 4.340 -0.128 0.000 0.235 55 R C 1.527 177.747 176.300 -0.133 0.000 1.127 55 R CA 3.006 59.016 56.100 -0.149 0.000 0.968 55 R CB -0.183 30.063 30.300 -0.091 0.000 0.861 55 R HN 0.240 8.150 8.270 -0.245 0.213 0.440 56 T N 0.324 114.774 114.554 -0.174 0.000 3.018 56 T HA 0.095 4.417 4.350 -0.047 0.000 0.246 56 T C 1.379 175.986 174.700 -0.154 0.000 1.026 56 T CA 3.889 65.929 62.100 -0.101 0.000 1.081 56 T CB 0.883 69.773 68.868 0.036 0.000 0.970 56 T HN -0.571 7.459 8.240 -0.285 0.039 0.475 57 c N -0.743 117.663 118.600 -0.322 0.000 2.611 57 c HA 0.139 4.604 4.570 -0.174 0.000 0.282 57 c C 0.343 174.173 174.090 -0.434 0.000 1.321 57 c CA 1.698 57.816 56.329 -0.352 0.000 1.747 57 c CB -0.118 42.074 42.510 -0.530 0.000 2.124 57 c HN 0.245 8.197 8.230 -0.464 0.000 0.531 58 I N -3.590 116.730 120.570 -0.417 0.000 4.227 58 I HA 0.049 4.014 4.170 -0.342 0.000 0.334 58 I C -0.080 175.915 176.117 -0.203 0.000 1.341 58 I CA -1.161 59.929 61.300 -0.349 0.000 1.123 58 I CB 0.772 38.531 38.000 -0.401 0.000 1.097 58 I HN -0.411 7.467 8.210 -0.383 0.102 0.399 59 R N -2.226 118.171 120.500 -0.170 0.000 1.821 59 R HA -0.334 4.021 4.340 -0.097 -0.073 0.423 59 R C -1.472 174.764 176.300 -0.106 0.000 1.315 59 R CA 0.244 56.277 56.100 -0.112 0.000 1.044 59 R CB -0.509 29.741 30.300 -0.083 0.000 3.027 59 R HN -0.447 7.703 8.270 -0.199 0.000 0.557 60 K N 0.000 120.353 120.400 -0.078 0.000 2.780 60 K HA 0.000 4.273 4.320 -0.078 0.000 0.191 60 K CA 0.000 56.247 56.287 -0.066 0.000 0.838 60 K CB 0.000 32.471 32.500 -0.047 0.000 1.064 60 K HN 0.000 8.211 8.250 -0.065 0.000 0.543