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 2b7e_1_A DATA FIRST_RESID 1 DATA SEQUENCE GAMEAEKEFI TMLKENQVDS TWSFSRIISE LGTRDPRYWM VDDDPLWKKE DATA SEQUENCE MFEKYLSNR 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 0.244 1 G HA3 0.000 3.882 3.960 -0.131 0.000 0.244 1 G C 0.000 174.758 174.900 -0.237 0.000 0.946 1 G CA 0.000 44.987 45.100 -0.189 0.000 0.502 2 A N 1.018 123.679 122.820 -0.264 0.000 3.202 2 A HA 0.385 4.536 4.320 -0.281 0.000 0.258 2 A C -0.963 176.625 177.584 0.007 0.000 1.572 2 A CA 0.133 52.048 52.037 -0.202 0.000 1.241 2 A CB -0.586 18.287 19.000 -0.213 0.000 1.127 2 A HN 0.322 8.330 8.150 -0.237 0.000 0.648 3 M N -0.549 119.053 119.600 0.004 0.000 3.093 3 M HA -0.048 4.466 4.480 0.056 0.000 0.193 3 M C 0.972 177.313 176.300 0.069 0.000 1.571 3 M CA 1.938 57.261 55.300 0.039 0.000 1.464 3 M CB 1.223 33.830 32.600 0.012 0.000 0.940 3 M HN -0.505 7.690 8.290 -0.035 0.074 0.561 4 E N 0.966 121.197 120.200 0.051 0.000 2.051 4 E HA -0.355 4.033 4.350 0.063 0.000 0.192 4 E C 1.970 178.633 176.600 0.105 0.000 0.991 4 E CA 3.652 60.091 56.400 0.065 0.000 0.799 4 E CB -0.888 28.839 29.700 0.045 0.000 0.748 4 E HN 0.349 8.726 8.360 0.027 0.000 0.449 5 A N -1.190 121.700 122.820 0.116 0.000 1.883 5 A HA -0.409 4.019 4.320 0.180 0.000 0.217 5 A C 1.414 179.182 177.584 0.306 0.000 1.186 5 A CA 3.840 55.994 52.037 0.194 0.000 0.624 5 A CB -0.718 18.381 19.000 0.164 0.000 0.822 5 A HN 0.416 8.609 8.150 0.073 0.000 0.444 6 E N -1.458 118.937 120.200 0.325 0.000 2.051 6 E HA -0.370 4.190 4.350 0.351 0.000 0.192 6 E C 1.935 178.682 176.600 0.245 0.000 0.991 6 E CA 2.832 59.438 56.400 0.343 0.000 0.799 6 E CB -0.320 29.593 29.700 0.354 0.000 0.748 6 E HN -0.179 8.331 8.360 0.251 0.000 0.449 7 K N -0.502 120.006 120.400 0.179 0.000 2.020 7 K HA -0.396 3.996 4.320 0.121 0.000 0.212 7 K C 2.666 179.339 176.600 0.122 0.000 1.050 7 K CA 3.469 59.834 56.287 0.129 0.000 0.929 7 K CB -0.140 32.417 32.500 0.094 0.000 0.714 7 K HN -0.270 8.080 8.250 0.166 0.000 0.443 8 E N -2.121 118.156 120.200 0.128 0.000 2.110 8 E HA -0.255 4.129 4.350 0.056 0.000 0.193 8 E C 2.309 178.962 176.600 0.087 0.000 0.988 8 E CA 2.615 59.071 56.400 0.092 0.000 0.804 8 E CB -0.439 29.316 29.700 0.090 0.000 0.745 8 E HN -0.591 7.852 8.360 0.139 0.000 0.458 9 F N 1.856 121.806 119.950 -0.001 0.000 2.171 9 F HA -0.236 4.248 4.527 -0.072 0.000 0.300 9 F C 2.004 177.723 175.800 -0.134 0.000 1.090 9 F CA 3.388 61.351 58.000 -0.061 0.000 1.293 9 F CB 0.344 39.315 39.000 -0.049 0.000 1.013 9 F HN -0.041 8.358 8.300 0.323 0.095 0.486 10 I N -1.677 118.974 120.570 0.134 0.000 2.315 10 I HA -0.475 3.682 4.170 -0.021 0.000 0.248 10 I C 2.029 178.117 176.117 -0.048 0.000 1.117 10 I CA 2.806 64.131 61.300 0.042 0.000 1.404 10 I CB -1.261 36.818 38.000 0.131 0.000 1.071 10 I HN 0.323 8.650 8.210 0.206 0.006 0.419 11 T N 2.691 117.228 114.554 -0.027 0.000 2.777 11 T HA -0.345 3.997 4.350 -0.013 0.000 0.266 11 T C 2.154 176.784 174.700 -0.116 0.000 1.040 11 T CA 4.956 67.031 62.100 -0.041 0.000 1.141 11 T CB 0.002 68.864 68.868 -0.011 0.000 0.868 11 T HN -0.530 7.632 8.240 0.014 0.086 0.444 12 M N 0.533 120.023 119.600 -0.184 0.000 2.296 12 M HA -0.120 4.253 4.480 -0.179 0.000 0.265 12 M C 1.546 177.623 176.300 -0.373 0.000 1.064 12 M CA 3.554 58.702 55.300 -0.253 0.000 1.109 12 M CB -0.350 32.074 32.600 -0.293 0.000 1.396 12 M HN 0.287 8.477 8.290 -0.167 0.000 0.430 13 L N 0.209 121.134 121.223 -0.496 0.000 2.093 13 L HA -0.299 3.593 4.340 -0.747 0.000 0.208 13 L C 2.110 178.724 176.870 -0.427 0.000 1.085 13 L CA 3.315 57.729 54.840 -0.710 0.000 0.755 13 L CB -1.230 40.081 42.059 -1.247 0.000 0.904 13 L HN -0.304 7.531 8.230 -0.448 0.126 0.435 14 K N -0.373 119.921 120.400 -0.177 0.000 2.062 14 K HA -0.160 4.201 4.320 0.069 0.000 0.205 14 K C 3.567 180.118 176.600 -0.080 0.000 1.051 14 K CA 2.984 59.258 56.287 -0.022 0.000 0.941 14 K CB -0.211 32.309 32.500 0.034 0.000 0.719 14 K HN -0.469 7.595 8.250 -0.177 0.080 0.440 15 E N -0.649 119.486 120.200 -0.108 0.000 2.204 15 E HA -0.220 4.098 4.350 -0.054 0.000 0.194 15 E C 1.597 178.138 176.600 -0.098 0.000 0.989 15 E CA 2.390 58.739 56.400 -0.085 0.000 0.824 15 E CB -0.172 29.479 29.700 -0.080 0.000 0.756 15 E HN -0.094 8.122 8.360 -0.129 0.067 0.477 16 N N -3.480 115.117 118.700 -0.172 0.000 2.383 16 N HA 0.012 4.712 4.740 -0.067 0.000 0.192 16 N C -1.338 174.083 175.510 -0.149 0.000 1.141 16 N CA 0.300 53.256 53.050 -0.156 0.000 0.851 16 N CB 0.298 38.634 38.487 -0.252 0.000 0.976 16 N HN -0.367 7.753 8.380 -0.235 0.119 0.465 17 Q N -5.372 114.342 119.800 -0.143 0.000 2.481 17 Q HA -0.471 3.921 4.340 -0.059 -0.088 0.272 17 Q C -1.278 174.573 176.000 -0.248 0.000 1.157 17 Q CA 0.829 56.582 55.803 -0.083 0.000 0.935 17 Q CB -2.621 26.147 28.738 0.049 0.000 1.338 17 Q HN -0.309 7.653 8.270 -0.133 0.229 0.494 18 V N -1.039 118.514 119.914 -0.602 0.000 2.686 18 V HA -0.215 2.486 4.120 -2.365 0.000 0.295 18 V C -1.233 174.683 176.094 -0.295 0.000 1.055 18 V CA 1.490 63.098 62.300 -1.155 0.000 1.050 18 V CB 0.271 31.375 31.823 -1.198 0.000 0.984 18 V HN -0.243 7.630 8.190 -0.491 0.022 0.482 19 D N 2.103 122.349 120.400 -0.256 0.000 3.236 19 D HA 0.128 4.744 4.640 -0.040 0.000 0.325 19 D C -0.076 176.290 176.300 0.110 0.000 1.352 19 D CA -1.120 52.875 54.000 -0.009 0.000 0.979 19 D CB 2.109 42.902 40.800 -0.012 0.000 1.410 19 D HN -0.157 7.869 8.370 -0.573 0.000 0.588 20 S N -0.988 114.738 115.700 0.044 0.000 2.419 20 S HA -0.157 4.307 4.470 -0.010 0.000 0.233 20 S C 1.089 175.794 174.600 0.175 0.000 1.016 20 S CA 2.781 61.011 58.200 0.050 0.000 0.974 20 S CB 0.108 63.302 63.200 -0.010 0.000 0.786 20 S HN 0.234 8.537 8.310 -0.012 0.000 0.492 21 T N 0.987 115.692 114.554 0.250 0.000 3.467 21 T HA 0.064 4.524 4.350 0.183 0.000 0.232 21 T C -1.944 173.009 174.700 0.422 0.000 0.876 21 T CA -0.266 61.995 62.100 0.269 0.000 0.939 21 T CB -1.551 67.438 68.868 0.203 0.000 1.165 21 T HN 0.219 9.006 8.240 0.231 -0.408 0.615 22 W N 0.533 121.933 121.300 0.166 0.000 3.032 22 W HA 0.199 4.930 4.660 0.119 0.000 0.335 22 W C -1.525 175.176 176.519 0.303 0.000 1.154 22 W CA -0.258 57.215 57.345 0.213 0.000 1.204 22 W CB 3.262 32.894 29.460 0.286 0.000 1.416 22 W HN -0.579 7.789 8.180 0.489 0.105 0.521 23 S N 1.293 117.188 115.700 0.325 0.000 2.747 23 S HA 0.101 4.845 4.470 0.457 0.000 0.300 23 S C -0.067 174.670 174.600 0.227 0.000 1.121 23 S CA -1.035 57.352 58.200 0.312 0.000 0.995 23 S CB 2.400 65.683 63.200 0.138 0.000 1.113 23 S HN -0.056 8.305 8.310 0.084 0.000 0.547 24 F N 0.976 120.950 119.950 0.040 0.000 2.693 24 F HA 0.119 4.388 4.527 -0.431 0.000 0.303 24 F C 0.064 175.806 175.800 -0.098 0.000 1.143 24 F CA -0.590 57.314 58.000 -0.160 0.000 1.389 24 F CB -0.244 38.731 39.000 -0.040 0.000 1.060 24 F HN 0.338 8.892 8.300 0.424 0.000 0.535 25 S N 0.830 116.502 115.700 -0.047 0.000 2.427 25 S HA -0.123 4.278 4.470 -0.116 0.000 0.224 25 S C 1.560 176.028 174.600 -0.220 0.000 1.047 25 S CA 2.395 60.528 58.200 -0.113 0.000 0.953 25 S CB 0.148 63.322 63.200 -0.044 0.000 0.824 25 S HN -0.548 7.661 8.310 0.036 0.122 0.502 26 R N 2.499 122.850 120.500 -0.250 0.000 2.115 26 R HA -0.171 3.930 4.340 -0.398 0.000 0.230 26 R C 2.402 178.549 176.300 -0.255 0.000 1.111 26 R CA 3.057 58.912 56.100 -0.410 0.000 0.976 26 R CB -0.202 29.588 30.300 -0.851 0.000 0.870 26 R HN -0.763 7.313 8.270 -0.178 0.087 0.445 27 I N -0.862 119.564 120.570 -0.240 0.000 2.142 27 I HA -0.494 3.546 4.170 -0.216 0.000 0.240 27 I C 1.737 177.407 176.117 -0.745 0.000 1.078 27 I CA 4.045 65.057 61.300 -0.481 0.000 1.343 27 I CB 0.057 37.548 38.000 -0.849 0.000 1.046 27 I HN -0.707 7.342 8.210 -0.253 0.010 0.405 28 I N -1.449 118.685 120.570 -0.727 0.000 2.361 28 I HA -0.529 3.160 4.170 -0.801 0.000 0.251 28 I C 1.677 177.627 176.117 -0.279 0.000 1.133 28 I CA 3.709 64.686 61.300 -0.538 0.000 1.413 28 I CB -0.333 37.501 38.000 -0.276 0.000 1.073 28 I HN -0.755 7.019 8.210 -0.726 0.000 0.424 29 S N -1.552 114.006 115.700 -0.237 0.000 2.421 29 S HA -0.132 4.296 4.470 -0.069 0.000 0.224 29 S C 1.534 176.059 174.600 -0.124 0.000 1.035 29 S CA 2.716 60.834 58.200 -0.137 0.000 0.953 29 S CB 0.343 63.456 63.200 -0.144 0.000 0.810 29 S HN -0.013 8.011 8.310 -0.285 0.114 0.497 30 E N -0.339 119.763 120.200 -0.163 0.000 2.244 30 E HA 0.190 4.500 4.350 -0.067 0.000 0.196 30 E C 0.896 177.432 176.600 -0.107 0.000 0.939 30 E CA 0.830 57.176 56.400 -0.089 0.000 0.884 30 E CB 1.155 30.841 29.700 -0.024 0.000 0.850 30 E HN 0.112 8.231 8.360 -0.214 0.113 0.481 31 L N -0.560 120.512 121.223 -0.252 0.000 2.446 31 L HA 0.331 4.692 4.340 -0.256 -0.175 0.219 31 L C 1.888 178.504 176.870 -0.423 0.000 1.116 31 L CA 1.035 55.640 54.840 -0.391 0.000 0.844 31 L CB 0.005 41.675 42.059 -0.649 0.000 0.970 31 L HN 0.087 8.026 8.230 -0.312 0.104 0.457 32 G N -5.012 103.574 108.800 -0.357 0.000 2.920 32 G HA2 -0.085 3.682 3.960 -0.321 0.000 0.208 32 G HA3 -0.085 4.112 3.960 0.193 -0.122 0.208 32 G C -0.225 174.896 174.900 0.368 0.000 1.159 32 G CA 1.559 46.655 45.100 -0.007 0.000 0.784 32 G HN -0.381 7.658 8.290 -0.351 0.041 0.535 33 T N -2.680 111.953 114.554 0.132 0.000 3.057 33 T HA 0.123 4.606 4.350 0.222 0.000 0.254 33 T C 1.624 176.370 174.700 0.077 0.000 0.965 33 T CA 0.203 62.387 62.100 0.140 0.000 0.978 33 T CB 1.143 70.059 68.868 0.081 0.000 1.169 33 T HN -0.692 7.368 8.240 0.002 0.181 0.489 34 R N 1.763 122.274 120.500 0.018 0.000 2.096 34 R HA -0.286 4.061 4.340 0.011 0.000 0.240 34 R C -0.155 176.151 176.300 0.011 0.000 1.139 34 R CA 2.550 58.651 56.100 0.002 0.000 0.952 34 R CB 0.527 30.810 30.300 -0.028 0.000 0.854 34 R HN -0.063 8.200 8.270 -0.011 0.000 0.436 35 D N -6.825 113.580 120.400 0.008 0.000 2.886 35 D HA 0.308 4.983 4.640 0.059 0.000 0.216 35 D C -2.288 174.053 176.300 0.070 0.000 1.256 35 D CA -2.215 51.804 54.000 0.033 0.000 0.844 35 D CB 1.051 41.850 40.800 -0.002 0.000 1.669 35 D HN -0.693 7.665 8.370 -0.020 0.000 0.513 36 P HA 0.038 4.778 4.420 0.534 0.000 0.251 36 P C 0.025 177.431 177.300 0.176 0.000 1.251 36 P CA 0.153 63.431 63.100 0.296 0.000 0.763 36 P CB -0.051 31.817 31.700 0.281 0.000 1.067 37 R N -0.557 119.980 120.500 0.063 0.000 2.152 37 R HA -0.309 4.079 4.340 0.081 0.000 0.232 37 R C 1.684 178.000 176.300 0.027 0.000 1.117 37 R CA 3.596 59.723 56.100 0.045 0.000 0.981 37 R CB -0.414 29.887 30.300 0.002 0.000 0.870 37 R HN -0.563 7.753 8.270 0.035 -0.026 0.451 38 Y N -0.332 119.792 120.300 -0.294 0.000 2.497 38 Y HA -0.236 4.195 4.550 -0.200 0.000 0.292 38 Y C 0.181 175.780 175.900 -0.501 0.000 1.137 38 Y CA 2.274 60.083 58.100 -0.485 0.000 1.285 38 Y CB -0.044 37.895 38.460 -0.868 0.000 0.991 38 Y HN -0.837 7.362 8.280 -0.096 0.024 0.556 39 W N -4.454 116.879 121.300 0.056 0.000 2.915 39 W HA 0.006 4.608 4.660 -0.096 0.000 0.276 39 W C 1.481 178.005 176.519 0.009 0.000 1.215 39 W CA 0.124 57.463 57.345 -0.009 0.000 1.514 39 W CB 0.905 30.385 29.460 0.034 0.000 1.017 39 W HN -0.447 7.513 8.180 -0.042 0.195 0.598 40 M N -1.546 118.178 119.600 0.208 0.000 2.080 40 M HA -0.337 4.228 4.480 0.142 0.000 0.260 40 M C 1.167 177.533 176.300 0.111 0.000 1.068 40 M CA 3.783 59.169 55.300 0.142 0.000 1.109 40 M CB 0.414 33.083 32.600 0.116 0.000 1.342 40 M HN -0.336 7.977 8.290 0.192 0.093 0.405 41 V N 0.470 120.449 119.914 0.109 0.000 2.432 41 V HA 0.035 4.199 4.120 0.074 0.000 0.271 41 V C -1.200 174.928 176.094 0.057 0.000 1.046 41 V CA -1.263 61.097 62.300 0.099 0.000 0.945 41 V CB 1.010 32.948 31.823 0.191 0.000 0.992 41 V HN -0.802 7.458 8.190 0.117 0.000 0.471 42 D N 7.284 127.712 120.400 0.047 0.000 2.472 42 D HA -0.195 4.495 4.640 0.083 0.000 0.237 42 D C -0.598 175.718 176.300 0.026 0.000 1.141 42 D CA 0.390 54.418 54.000 0.047 0.000 0.875 42 D CB 0.616 41.434 40.800 0.031 0.000 1.192 42 D HN 0.236 8.625 8.370 0.032 0.000 0.450 43 D N -0.977 119.440 120.400 0.029 0.000 2.367 43 D HA -0.208 4.350 4.640 -0.138 0.000 0.255 43 D C -1.372 174.978 176.300 0.082 0.000 1.300 43 D CA -0.006 53.987 54.000 -0.010 0.000 0.959 43 D CB -1.147 39.681 40.800 0.047 0.000 1.064 43 D HN 0.076 8.498 8.370 0.086 0.000 0.509 44 D N 3.604 124.083 120.400 0.131 0.000 2.467 44 D HA 0.361 5.080 4.640 0.131 0.000 0.220 44 D C -0.971 175.465 176.300 0.227 0.000 1.103 44 D CA -3.264 50.842 54.000 0.175 0.000 0.886 44 D CB 1.477 42.397 40.800 0.201 0.000 1.025 44 D HN -0.394 8.066 8.370 0.150 0.000 0.514 45 P HA -0.051 4.678 4.420 0.514 0.000 0.223 45 P C 0.316 177.659 177.300 0.071 0.000 1.151 45 P CA 1.411 64.683 63.100 0.287 0.000 0.787 45 P CB 0.612 32.485 31.700 0.288 0.000 0.788 46 L N -2.237 119.030 121.223 0.074 0.000 2.162 46 L HA -0.079 4.216 4.340 -0.075 0.000 0.205 46 L C 1.506 178.407 176.870 0.053 0.000 1.086 46 L CA 2.476 57.325 54.840 0.016 0.000 0.778 46 L CB -0.713 41.375 42.059 0.048 0.000 0.928 46 L HN -0.650 7.745 8.230 0.120 -0.093 0.446 47 W N 0.622 121.888 121.300 -0.057 0.000 2.418 47 W HA -0.375 4.243 4.660 -0.069 0.000 0.292 47 W C 1.379 177.842 176.519 -0.094 0.000 1.213 47 W CA 4.419 61.717 57.345 -0.078 0.000 1.283 47 W CB -0.021 29.383 29.460 -0.095 0.000 1.119 47 W HN 0.273 8.968 8.180 0.276 -0.349 0.542 48 K N -1.300 119.003 120.400 -0.162 0.000 2.147 48 K HA -0.410 3.402 4.320 -0.847 0.000 0.205 48 K C 2.299 178.879 176.600 -0.032 0.000 1.049 48 K CA 3.225 59.389 56.287 -0.205 0.000 0.936 48 K CB -0.456 32.295 32.500 0.419 0.000 0.722 48 K HN 0.560 8.777 8.250 0.130 0.110 0.446 49 K N -1.695 118.530 120.400 -0.292 0.000 2.211 49 K HA -0.152 3.961 4.320 -0.346 0.000 0.201 49 K C 1.555 178.080 176.600 -0.126 0.000 1.052 49 K CA 2.753 58.768 56.287 -0.453 0.000 0.973 49 K CB -0.161 31.800 32.500 -0.898 0.000 0.766 49 K HN -0.552 7.416 8.250 -0.255 0.129 0.466 50 E N 0.538 120.655 120.200 -0.139 0.000 2.051 50 E HA -0.348 3.970 4.350 -0.054 0.000 0.192 50 E C 2.502 179.041 176.600 -0.101 0.000 0.991 50 E CA 3.069 59.419 56.400 -0.083 0.000 0.799 50 E CB 0.066 29.752 29.700 -0.023 0.000 0.748 50 E HN 0.066 8.149 8.360 -0.157 0.182 0.449 51 M N -1.526 117.917 119.600 -0.262 0.000 2.394 51 M HA -0.197 4.190 4.480 -0.154 0.000 0.264 51 M C 1.477 177.790 176.300 0.022 0.000 1.073 51 M CA 2.650 57.792 55.300 -0.262 0.000 1.111 51 M CB -0.415 31.717 32.600 -0.780 0.000 1.401 51 M HN 0.320 8.240 8.290 -0.430 0.112 0.448 52 F N 1.633 121.547 119.950 -0.059 0.000 2.186 52 F HA -0.260 4.378 4.527 0.184 0.000 0.299 52 F C 1.170 177.029 175.800 0.098 0.000 1.090 52 F CA 2.715 60.780 58.000 0.109 0.000 1.307 52 F CB 0.035 39.145 39.000 0.184 0.000 1.019 52 F HN -0.518 7.736 8.300 0.123 0.120 0.489 53 E N -1.784 118.377 120.200 -0.066 0.000 2.204 53 E HA -0.373 3.805 4.350 -0.287 0.000 0.194 53 E C 2.318 178.851 176.600 -0.113 0.000 0.989 53 E CA 2.930 59.236 56.400 -0.157 0.000 0.824 53 E CB -0.705 28.945 29.700 -0.084 0.000 0.756 53 E HN -0.265 8.022 8.360 0.030 0.091 0.477 54 K N 0.443 120.819 120.400 -0.040 0.000 2.103 54 K HA -0.240 4.059 4.320 -0.035 0.000 0.204 54 K C 2.085 178.687 176.600 0.004 0.000 1.052 54 K CA 3.025 59.304 56.287 -0.013 0.000 0.945 54 K CB -0.071 32.440 32.500 0.018 0.000 0.722 54 K HN -0.474 7.646 8.250 -0.018 0.118 0.443 55 Y N -0.107 120.145 120.300 -0.080 0.000 2.509 55 Y HA -0.182 4.404 4.550 -0.037 -0.058 0.293 55 Y C 0.691 176.498 175.900 -0.156 0.000 1.133 55 Y CA 2.759 60.821 58.100 -0.064 0.000 1.283 55 Y CB 0.170 38.668 38.460 0.062 0.000 1.001 55 Y HN -0.327 7.848 8.280 0.162 0.202 0.555 56 L N -4.749 116.314 121.223 -0.266 0.000 2.298 56 L HA -0.152 3.981 4.340 -0.346 0.000 0.209 56 L C 1.125 177.859 176.870 -0.227 0.000 1.084 56 L CA 1.737 56.386 54.840 -0.318 0.000 0.816 56 L CB 0.136 41.960 42.059 -0.391 0.000 0.967 56 L HN -0.421 7.531 8.230 -0.230 0.140 0.460 57 S N -2.852 112.744 115.700 -0.174 0.000 2.387 57 S HA -0.113 4.287 4.470 -0.117 0.000 0.221 57 S C 1.320 175.850 174.600 -0.117 0.000 1.041 57 S CA 2.177 60.303 58.200 -0.123 0.000 0.959 57 S CB 0.667 63.814 63.200 -0.088 0.000 0.843 57 S HN -0.237 7.888 8.310 -0.165 0.086 0.488 58 N N -1.353 117.279 118.700 -0.114 0.000 2.508 58 N HA 0.109 4.798 4.740 -0.086 0.000 0.186 58 N C 0.044 175.463 175.510 -0.153 0.000 1.034 58 N CA 1.123 54.115 53.050 -0.097 0.000 0.885 58 N CB 2.050 40.509 38.487 -0.046 0.000 1.135 58 N HN 0.015 8.210 8.380 -0.107 0.121 0.435 59 R N 0.000 120.367 120.500 -0.222 0.000 0.000 59 R HA 0.000 3.893 4.340 -0.828 -0.049 0.000 59 R CA 0.000 55.815 56.100 -0.476 0.000 0.000 59 R CB 0.000 29.950 30.300 -0.584 0.000 0.000 59 R HN 0.000 8.053 8.270 -0.158 0.122 0.000