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 2jzq_1_A DATA FIRST_RESID 1 DATA SEQUENCE FVNQHLcGSD LVEALYLVcG ERGFFYTDPT GGGPRRGIVE QccHSIcSLY DATA SEQUENCE QLENYcN 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 F HA 0.000 4.536 4.527 0.015 0.000 0.279 1 F C 0.000 175.813 175.800 0.022 0.000 0.967 1 F CA 0.000 58.010 58.000 0.017 0.000 1.383 1 F CB 0.000 39.010 39.000 0.016 0.000 1.145 2 V N -0.646 119.150 119.914 -0.197 0.000 3.130 2 V HA 0.220 4.520 4.120 0.300 0.000 0.308 2 V C -2.179 173.882 176.094 -0.055 0.000 1.572 2 V CA -2.346 59.990 62.300 0.061 0.000 1.012 2 V CB 2.944 34.758 31.823 -0.014 0.000 1.052 2 V HN 0.677 8.490 8.190 -1.263 -0.381 0.478 3 N N 2.503 121.224 118.700 0.035 0.000 2.394 3 N HA -0.090 4.713 4.740 0.105 0.000 0.288 3 N C -0.691 174.772 175.510 -0.079 0.000 1.272 3 N CA 0.470 53.537 53.050 0.028 0.000 1.004 3 N CB -0.801 37.711 38.487 0.043 0.000 1.393 3 N HN 0.012 8.425 8.380 0.055 0.000 0.488 4 Q N 1.908 121.613 119.800 -0.159 0.000 2.668 4 Q HA 0.265 4.583 4.340 -0.037 0.000 0.298 4 Q C -1.831 174.110 176.000 -0.100 0.000 1.071 4 Q CA -1.908 53.809 55.803 -0.143 0.000 0.789 4 Q CB 3.328 31.877 28.738 -0.315 0.000 1.497 4 Q HN -0.044 8.149 8.270 -0.127 0.000 0.460 5 H N 0.059 119.093 119.070 -0.060 0.000 2.761 5 H HA 0.271 5.133 4.556 0.015 -0.297 0.284 5 H C -0.971 174.351 175.328 -0.009 0.000 1.105 5 H CA 0.093 56.131 56.048 -0.017 0.000 1.352 5 H CB 0.178 29.920 29.762 -0.032 0.000 1.423 5 H HN 0.274 8.675 8.280 0.202 0.000 0.464 6 L N 5.935 127.213 121.223 0.092 0.000 2.313 6 L HA 0.189 4.578 4.340 0.083 0.000 0.283 6 L C -1.779 175.144 176.870 0.087 0.000 1.013 6 L CA -0.923 53.977 54.840 0.100 0.000 0.816 6 L CB 2.563 44.717 42.059 0.158 0.000 1.236 6 L HN 0.116 8.289 8.230 0.057 0.090 0.419 7 c N 2.269 120.911 118.600 0.069 0.000 2.407 7 c HA 0.223 4.842 4.570 0.081 0.000 0.366 7 c C 1.417 175.559 174.090 0.088 0.000 1.213 7 c CA -1.241 55.129 56.329 0.068 0.000 2.011 7 c CB 3.230 45.760 42.510 0.032 0.000 2.306 7 c HN 0.434 8.698 8.230 0.057 0.000 0.527 8 G N 0.945 109.824 108.800 0.131 0.000 2.663 8 G HA2 -0.541 3.623 3.960 0.341 0.000 0.222 8 G HA3 -0.541 3.542 3.960 0.205 0.000 0.222 8 G C 1.465 176.395 174.900 0.050 0.000 1.146 8 G CA 3.002 48.214 45.100 0.187 0.000 0.764 8 G HN 0.822 9.191 8.290 0.132 0.000 0.608 9 S N 1.358 117.070 115.700 0.021 0.000 2.349 9 S HA -0.316 4.125 4.470 -0.048 0.000 0.216 9 S C 1.456 176.041 174.600 -0.025 0.000 1.033 9 S CA 3.834 62.021 58.200 -0.022 0.000 1.021 9 S CB -0.394 62.795 63.200 -0.019 0.000 0.968 9 S HN -0.007 8.316 8.310 0.034 0.008 0.426 10 D N 1.177 121.579 120.400 0.003 0.000 2.350 10 D HA -0.149 4.488 4.640 -0.006 0.000 0.216 10 D C 2.258 178.584 176.300 0.045 0.000 0.968 10 D CA 2.766 56.778 54.000 0.020 0.000 0.894 10 D CB -0.415 40.409 40.800 0.041 0.000 0.909 10 D HN 0.002 8.378 8.370 0.011 0.000 0.520 11 L N 0.403 121.655 121.223 0.048 0.000 2.027 11 L HA -0.268 4.122 4.340 0.084 0.000 0.206 11 L C 1.487 178.346 176.870 -0.018 0.000 1.074 11 L CA 4.086 58.965 54.840 0.066 0.000 0.745 11 L CB 0.074 42.219 42.059 0.144 0.000 0.898 11 L HN 0.659 8.733 8.230 0.047 0.184 0.433 12 V N -3.290 116.569 119.914 -0.093 0.000 2.594 12 V HA -0.447 3.373 4.120 -0.499 0.000 0.253 12 V C 2.178 178.137 176.094 -0.226 0.000 1.069 12 V CA 3.404 65.525 62.300 -0.298 0.000 1.082 12 V CB -1.355 30.300 31.823 -0.280 0.000 0.680 12 V HN 0.057 8.211 8.190 -0.061 0.000 0.469 13 E N 1.195 121.324 120.200 -0.118 0.000 2.015 13 E HA -0.381 3.876 4.350 -0.154 0.000 0.191 13 E C 2.036 178.661 176.600 0.042 0.000 0.991 13 E CA 3.272 59.630 56.400 -0.070 0.000 0.802 13 E CB -0.094 29.567 29.700 -0.065 0.000 0.759 13 E HN -0.642 7.544 8.360 -0.091 0.120 0.447 14 A N -0.073 122.775 122.820 0.046 0.000 1.892 14 A HA -0.276 4.065 4.320 0.035 0.000 0.218 14 A C 2.232 179.770 177.584 -0.077 0.000 1.188 14 A CA 3.218 55.263 52.037 0.014 0.000 0.631 14 A CB -0.726 18.306 19.000 0.052 0.000 0.822 14 A HN 0.332 8.404 8.150 0.056 0.111 0.447 15 L N -2.216 118.943 121.223 -0.107 0.000 2.046 15 L HA -0.400 3.867 4.340 -0.122 0.000 0.208 15 L C 2.074 178.797 176.870 -0.244 0.000 1.077 15 L CA 3.206 57.933 54.840 -0.187 0.000 0.747 15 L CB 0.030 41.913 42.059 -0.293 0.000 0.896 15 L HN 0.653 8.717 8.230 -0.087 0.114 0.432 16 Y N -0.231 119.828 120.300 -0.400 0.000 2.403 16 Y HA -0.443 3.894 4.550 -0.354 0.000 0.291 16 Y C 0.934 176.737 175.900 -0.161 0.000 1.143 16 Y CA 3.219 61.133 58.100 -0.310 0.000 1.257 16 Y CB -0.286 38.014 38.460 -0.267 0.000 0.984 16 Y HN 0.341 8.302 8.280 -0.143 0.234 0.550 17 L N -1.519 119.714 121.223 0.016 0.000 2.116 17 L HA -0.199 4.120 4.340 -0.036 0.000 0.200 17 L C 2.010 178.805 176.870 -0.125 0.000 1.084 17 L CA 2.160 56.983 54.840 -0.029 0.000 0.766 17 L CB 0.051 42.129 42.059 0.030 0.000 0.930 17 L HN -0.223 7.833 8.230 0.040 0.199 0.453 18 V N -3.078 116.759 119.914 -0.129 0.000 2.453 18 V HA -0.584 3.466 4.120 -0.116 0.000 0.252 18 V C 1.952 177.983 176.094 -0.105 0.000 1.068 18 V CA 3.575 65.800 62.300 -0.124 0.000 1.070 18 V CB -1.080 30.662 31.823 -0.135 0.000 0.664 18 V HN 0.283 8.289 8.190 -0.129 0.107 0.461 19 c N -2.942 115.585 118.600 -0.121 0.000 2.793 19 c HA -0.162 4.381 4.570 -0.044 0.000 0.285 19 c C 1.939 175.944 174.090 -0.142 0.000 1.325 19 c CA 3.844 60.123 56.329 -0.084 0.000 1.694 19 c CB -0.213 42.288 42.510 -0.014 0.000 2.151 19 c HN 0.539 8.548 8.230 -0.149 0.131 0.532 20 G N -0.144 108.486 108.800 -0.283 0.000 5.260 20 G HA2 -0.425 3.240 3.960 -0.629 0.000 0.276 20 G HA3 -0.425 3.380 3.960 -0.258 0.000 0.276 20 G C 0.433 175.205 174.900 -0.213 0.000 1.357 20 G CA 2.144 47.032 45.100 -0.353 0.000 1.008 20 G HN -0.180 7.801 8.290 -0.361 0.092 0.777 21 E N 0.931 121.065 120.200 -0.110 0.000 2.676 21 E HA 0.130 4.452 4.350 -0.047 0.000 0.225 21 E C 0.230 176.823 176.600 -0.011 0.000 0.944 21 E CA -0.500 55.869 56.400 -0.051 0.000 1.156 21 E CB 1.131 30.806 29.700 -0.041 0.000 1.117 21 E HN 0.205 8.466 8.360 -0.098 0.040 0.523 22 R N 0.559 121.055 120.500 -0.007 0.000 2.280 22 R HA -0.114 4.239 4.340 0.021 0.000 0.207 22 R C -0.516 175.824 176.300 0.066 0.000 1.043 22 R CA 0.783 56.898 56.100 0.025 0.000 1.006 22 R CB 0.320 30.633 30.300 0.021 0.000 0.885 22 R HN -0.543 7.586 8.270 -0.032 0.122 0.467 23 G N -2.342 106.509 108.800 0.086 0.000 3.115 23 G HA2 -0.201 3.852 3.960 0.155 0.000 0.291 23 G HA3 -0.201 3.823 3.960 0.107 0.000 0.291 23 G C -0.926 174.091 174.900 0.196 0.000 1.012 23 G CA -0.510 44.672 45.100 0.136 0.000 0.929 23 G HN -0.371 7.895 8.290 0.059 0.059 0.413 24 F N 2.670 122.638 119.950 0.029 0.000 2.321 24 F HA 0.370 4.929 4.527 -0.101 -0.093 0.318 24 F C -1.586 174.268 175.800 0.091 0.000 1.129 24 F CA -2.001 55.974 58.000 -0.042 0.000 1.074 24 F CB 2.070 41.012 39.000 -0.096 0.000 1.432 24 F HN -0.452 8.160 8.300 0.520 0.000 0.502 25 F N -4.676 114.683 119.950 -0.985 0.000 2.817 25 F HA 0.191 3.883 4.527 -1.392 0.000 0.317 25 F C -2.573 173.025 175.800 -0.337 0.000 1.168 25 F CA -1.315 56.121 58.000 -0.940 0.000 0.911 25 F CB 1.116 39.916 39.000 -0.333 0.000 1.337 25 F HN -0.235 7.475 8.300 -0.984 0.000 0.464 26 Y N 0.230 120.576 120.300 0.078 0.000 2.328 26 Y HA 0.224 4.855 4.550 0.135 0.000 0.337 26 Y C -0.315 175.785 175.900 0.334 0.000 0.966 26 Y CA -1.528 56.683 58.100 0.185 0.000 1.136 26 Y CB 1.523 40.049 38.460 0.110 0.000 1.170 26 Y HN 0.065 8.514 8.280 0.283 0.000 0.470 27 T N 5.361 120.062 114.554 0.244 0.000 2.788 27 T HA -0.036 4.421 4.350 0.178 0.000 0.287 27 T C -0.843 173.856 174.700 -0.001 0.000 1.007 27 T CA -1.227 60.975 62.100 0.172 0.000 1.005 27 T CB 0.871 69.858 68.868 0.197 0.000 1.012 27 T HN 0.346 8.611 8.240 0.042 0.000 0.530 28 D N -0.568 119.831 120.400 -0.002 0.000 2.829 28 D HA -0.240 4.393 4.640 -0.012 0.000 0.219 28 D C -1.367 174.933 176.300 -0.001 0.000 1.239 28 D CA 0.617 54.607 54.000 -0.016 0.000 0.685 28 D CB -1.403 39.376 40.800 -0.034 0.000 0.950 28 D HN 0.111 8.483 8.370 0.003 0.000 0.398 29 P HA 0.132 4.625 4.420 0.122 0.000 0.231 29 P C -1.334 175.997 177.300 0.052 0.000 1.811 29 P CA 0.140 63.288 63.100 0.080 0.000 1.051 29 P CB -1.159 30.599 31.700 0.097 0.000 1.951 30 T N 0.913 115.491 114.554 0.040 0.000 3.517 30 T HA 0.020 4.389 4.350 0.031 0.000 0.190 30 T C 0.555 175.272 174.700 0.029 0.000 0.906 30 T CA -0.193 61.924 62.100 0.028 0.000 1.009 30 T CB 1.019 69.895 68.868 0.014 0.000 1.158 30 T HN -0.180 8.043 8.240 0.035 0.037 0.312 31 G N 1.902 110.714 108.800 0.020 0.000 2.588 31 G HA2 0.071 4.044 3.960 0.022 0.000 0.281 31 G HA3 0.071 4.039 3.960 0.013 0.000 0.281 31 G C -0.775 174.141 174.900 0.027 0.000 1.236 31 G CA -0.695 44.417 45.100 0.020 0.000 0.969 31 G HN -0.221 8.077 8.290 0.013 0.000 0.504 32 G N -4.100 104.717 108.800 0.028 0.000 2.442 32 G HA2 -0.122 3.869 3.960 0.052 0.000 0.249 32 G HA3 -0.122 3.860 3.960 0.038 0.000 0.249 32 G C 0.314 175.230 174.900 0.027 0.000 1.263 32 G CA -0.143 44.980 45.100 0.038 0.000 0.846 32 G HN -0.108 8.195 8.290 0.023 0.000 0.555 33 G N 0.718 109.539 108.800 0.035 0.000 2.412 33 G HA2 -0.257 3.705 3.960 0.003 0.000 0.297 33 G HA3 -0.257 3.714 3.960 0.018 0.000 0.297 33 G C -0.445 174.437 174.900 -0.031 0.000 0.965 33 G CA 0.003 45.107 45.100 0.007 0.000 1.134 33 G HN 0.332 8.658 8.290 0.059 0.000 0.511 34 P HA -0.117 4.284 4.420 -0.033 0.000 0.219 34 P C -0.371 176.876 177.300 -0.087 0.000 1.154 34 P CA 1.013 64.085 63.100 -0.048 0.000 0.826 34 P CB 0.730 32.412 31.700 -0.031 0.000 0.795 35 R N -4.290 116.114 120.500 -0.159 0.000 2.721 35 R HA 0.273 4.652 4.340 -0.144 -0.126 0.296 35 R C 0.278 176.445 176.300 -0.223 0.000 1.174 35 R CA -1.572 54.396 56.100 -0.220 0.000 1.129 35 R CB -1.819 28.246 30.300 -0.392 0.000 1.316 35 R HN 0.173 8.334 8.270 -0.181 0.000 0.571 36 R N -0.009 120.409 120.500 -0.137 0.000 2.244 36 R HA -0.407 3.935 4.340 -0.094 -0.058 0.252 36 R C 2.130 178.362 176.300 -0.113 0.000 1.177 36 R CA 3.085 59.119 56.100 -0.110 0.000 1.004 36 R CB -1.343 28.902 30.300 -0.091 0.000 0.873 36 R HN -0.662 7.351 8.270 -0.107 0.193 0.469 37 G N -0.083 108.652 108.800 -0.108 0.000 2.505 37 G HA2 -0.254 3.703 3.960 -0.005 0.000 0.220 37 G HA3 -0.254 3.709 3.960 0.005 0.000 0.220 37 G C 0.733 175.576 174.900 -0.094 0.000 1.145 37 G CA 1.845 46.919 45.100 -0.045 0.000 0.761 37 G HN 0.234 8.399 8.290 -0.109 0.059 0.571 38 I N 0.848 121.221 120.570 -0.329 0.000 2.522 38 I HA -0.145 3.906 4.170 -0.199 0.000 0.240 38 I C 1.311 177.339 176.117 -0.148 0.000 1.078 38 I CA 2.907 63.981 61.300 -0.376 0.000 1.422 38 I CB 0.252 37.745 38.000 -0.844 0.000 1.188 38 I HN -0.097 7.776 8.210 -0.404 0.094 0.442 39 V N -1.002 118.814 119.914 -0.163 0.000 2.380 39 V HA -0.432 3.714 4.120 0.043 0.000 0.251 39 V C 1.251 177.413 176.094 0.113 0.000 1.063 39 V CA 4.008 66.303 62.300 -0.008 0.000 1.055 39 V CB -0.386 31.415 31.823 -0.036 0.000 0.657 39 V HN -0.611 7.404 8.190 -0.292 0.000 0.455 40 E N -4.902 115.317 120.200 0.033 0.000 2.340 40 E HA -0.002 4.403 4.350 0.090 0.000 0.194 40 E C 1.598 178.255 176.600 0.094 0.000 0.996 40 E CA 0.912 57.298 56.400 -0.023 0.000 0.869 40 E CB 0.560 30.107 29.700 -0.255 0.000 0.835 40 E HN -0.003 8.128 8.360 -0.049 0.199 0.493 41 Q N 0.754 120.594 119.800 0.066 0.000 1.922 41 Q HA -0.194 4.184 4.340 0.063 0.000 0.224 41 Q C 1.704 177.753 176.000 0.082 0.000 0.973 41 Q CA 2.917 58.760 55.803 0.067 0.000 0.858 41 Q CB -0.178 28.587 28.738 0.045 0.000 0.910 41 Q HN -0.755 7.376 8.270 0.020 0.151 0.456 42 c N 1.272 119.904 118.600 0.054 0.000 2.382 42 c HA -0.336 4.231 4.570 -0.005 0.000 0.274 42 c C 2.906 177.036 174.090 0.066 0.000 1.180 42 c CA 3.395 59.749 56.329 0.041 0.000 1.799 42 c CB -2.435 40.120 42.510 0.074 0.000 2.094 42 c HN 0.192 8.450 8.230 0.046 0.000 0.468 43 c N -1.546 117.129 118.600 0.126 0.000 2.462 43 c HA -0.267 4.314 4.570 0.078 0.036 0.278 43 c C 1.993 176.141 174.090 0.096 0.000 1.253 43 c CA 2.771 59.159 56.329 0.098 0.000 1.713 43 c CB -1.348 41.211 42.510 0.082 0.000 2.049 43 c HN -0.147 8.157 8.230 0.139 0.010 0.477 44 H N -1.701 117.440 119.070 0.118 0.000 2.370 44 H HA -0.087 4.584 4.556 0.191 0.000 0.304 44 H C 0.444 175.887 175.328 0.192 0.000 1.055 44 H CA 2.069 58.213 56.048 0.160 0.000 1.373 44 H CB 0.919 30.730 29.762 0.081 0.000 1.423 44 H HN -0.272 8.226 8.280 0.548 0.110 0.533 45 S N -1.300 114.491 115.700 0.152 0.000 4.041 45 S HA 0.272 4.732 4.470 -0.015 0.000 0.194 45 S C -1.693 172.630 174.600 -0.462 0.000 0.942 45 S CA -0.275 57.876 58.200 -0.083 0.000 1.642 45 S CB 1.478 64.678 63.200 0.001 0.000 0.665 45 S HN 0.166 8.475 8.310 0.184 0.112 0.698 46 I N -3.408 117.013 120.570 -0.247 0.000 3.066 46 I HA 0.273 4.423 4.170 -0.237 -0.122 0.307 46 I C -1.468 174.629 176.117 -0.034 0.000 1.366 46 I CA -0.926 60.243 61.300 -0.218 0.000 0.972 46 I CB 4.377 42.223 38.000 -0.256 0.000 1.307 46 I HN -0.189 7.953 8.210 -0.113 0.000 0.470 47 c N -1.206 117.419 118.600 0.042 0.000 3.321 47 c HA 0.382 4.971 4.570 0.031 0.000 0.329 47 c C -2.470 171.693 174.090 0.123 0.000 1.394 47 c CA -1.260 55.088 56.329 0.033 0.000 1.291 47 c CB 3.296 45.786 42.510 -0.033 0.000 1.606 47 c HN 0.302 8.578 8.230 0.076 0.000 0.463 48 S N -1.678 113.974 115.700 -0.080 0.000 2.648 48 S HA 0.379 4.972 4.470 0.206 0.000 0.305 48 S C 1.362 175.741 174.600 -0.368 0.000 1.094 48 S CA -2.257 55.928 58.200 -0.025 0.000 0.983 48 S CB 2.313 65.659 63.200 0.244 0.000 1.101 48 S HN -0.061 8.024 8.310 -0.375 0.000 0.514 49 L N 2.498 123.438 121.223 -0.472 0.000 2.151 49 L HA -0.391 3.665 4.340 -0.473 0.000 0.215 49 L C 1.509 178.234 176.870 -0.243 0.000 1.084 49 L CA 3.082 57.678 54.840 -0.407 0.000 0.764 49 L CB -0.739 41.120 42.059 -0.332 0.000 0.891 49 L HN 0.492 8.385 8.230 -0.562 0.000 0.435 50 Y N -3.188 117.029 120.300 -0.139 0.000 2.207 50 Y HA -0.380 4.218 4.550 -0.110 -0.114 0.287 50 Y C 1.961 177.778 175.900 -0.139 0.000 1.156 50 Y CA 1.825 59.859 58.100 -0.111 0.000 1.182 50 Y CB -1.396 37.020 38.460 -0.073 0.000 0.979 50 Y HN -0.077 8.196 8.280 0.034 0.027 0.521 51 Q N -1.338 117.724 119.800 -1.229 0.000 1.990 51 Q HA -0.290 3.537 4.340 -0.855 0.000 0.200 51 Q C 2.784 178.463 176.000 -0.536 0.000 0.980 51 Q CA 3.212 58.463 55.803 -0.921 0.000 0.832 51 Q CB 0.107 28.404 28.738 -0.736 0.000 0.897 51 Q HN 0.419 7.730 8.270 -1.364 0.140 0.427 52 L N -1.618 119.450 121.223 -0.257 0.000 2.353 52 L HA -0.331 4.215 4.340 0.343 0.000 0.220 52 L C 1.312 178.104 176.870 -0.130 0.000 1.133 52 L CA 2.795 57.623 54.840 -0.019 0.000 0.798 52 L CB -0.610 41.416 42.059 -0.056 0.000 0.922 52 L HN -0.486 7.557 8.230 -0.312 0.000 0.445 53 E N -1.641 118.440 120.200 -0.199 0.000 2.268 53 E HA -0.283 4.008 4.350 -0.099 0.000 0.195 53 E C 0.967 177.482 176.600 -0.141 0.000 0.995 53 E CA 2.478 58.800 56.400 -0.129 0.000 0.836 53 E CB 0.165 29.817 29.700 -0.081 0.000 0.763 53 E HN 0.472 8.492 8.360 -0.257 0.186 0.491 54 N N -1.140 117.395 118.700 -0.275 0.000 2.405 54 N HA -0.095 4.560 4.740 -0.141 0.000 0.175 54 N C 1.118 176.465 175.510 -0.273 0.000 1.051 54 N CA 1.530 54.406 53.050 -0.290 0.000 0.899 54 N CB 0.461 38.697 38.487 -0.419 0.000 1.000 54 N HN -0.075 7.901 8.380 -0.390 0.170 0.451 55 Y N -1.937 118.306 120.300 -0.095 0.000 2.529 55 Y HA -0.101 4.361 4.550 -0.147 0.000 0.290 55 Y C 0.034 175.693 175.900 -0.403 0.000 1.177 55 Y CA 0.127 58.114 58.100 -0.188 0.000 1.305 55 Y CB -1.059 37.324 38.460 -0.129 0.000 1.047 55 Y HN -0.646 7.268 8.280 -0.407 0.121 0.522 56 c N -3.367 115.159 118.600 -0.125 0.000 2.672 56 c HA -0.024 4.491 4.570 -0.092 0.000 0.317 56 c C 0.613 174.655 174.090 -0.081 0.000 2.142 56 c CA -0.356 55.903 56.329 -0.116 0.000 1.910 56 c CB 0.874 43.383 42.510 -0.002 0.000 1.919 56 c HN -0.609 7.475 8.230 -0.080 0.098 0.515 57 N N 0.000 118.782 118.700 0.137 0.000 1.763 57 N HA 0.000 5.113 4.740 0.622 -0.000 0.220 57 N CA 0.000 53.269 53.050 0.365 0.000 0.885 57 N CB 0.000 38.602 38.487 0.192 0.000 1.341 57 N HN 0.000 8.445 8.380 0.109 0.000 0.667