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 2rpn_1_A DATA FIRST_RESID 1 DATA SEQUENCE APWATAEYDY DAAEDNELTF VENDKIINIE FVDDDWWLGE LEKDGSKGLF DATA SEQUENCE PSNYVSLGN 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 A HA 0.000 4.266 4.320 -0.090 0.000 0.244 1 A C 0.000 177.577 177.584 -0.011 0.000 1.274 1 A CA 0.000 52.002 52.037 -0.058 0.000 0.836 1 A CB 0.000 18.945 19.000 -0.092 0.000 0.831 2 P HA 0.166 4.639 4.420 0.089 0.000 0.271 2 P C -1.663 175.703 177.300 0.110 0.000 1.238 2 P CA -0.254 62.841 63.100 -0.008 0.000 0.794 2 P CB 0.643 32.245 31.700 -0.162 0.000 0.959 3 W N -5.248 116.025 121.300 -0.046 0.000 2.975 3 W HA 0.302 4.996 4.660 -0.031 -0.053 0.342 3 W C -2.712 173.793 176.519 -0.022 0.000 1.168 3 W CA -2.014 55.310 57.345 -0.035 0.000 1.141 3 W CB 3.161 32.596 29.460 -0.041 0.000 1.445 3 W HN -0.086 8.051 8.180 -0.070 0.000 0.560 4 A N -1.236 121.576 122.820 -0.013 0.000 2.609 4 A HA 0.718 4.771 4.320 -0.709 -0.158 0.291 4 A C -2.436 175.094 177.584 -0.089 0.000 1.096 4 A CA -0.586 51.278 52.037 -0.288 0.000 0.684 4 A CB 3.367 22.267 19.000 -0.167 0.000 1.282 4 A HN 1.065 9.230 8.150 0.252 0.136 0.412 5 T N 1.012 115.468 114.554 -0.164 0.000 2.885 5 T HA 0.837 5.363 4.350 -0.033 -0.196 0.285 5 T C -1.124 173.445 174.700 -0.217 0.000 1.019 5 T CA -1.929 60.120 62.100 -0.085 0.000 1.010 5 T CB 2.723 71.602 68.868 0.019 0.000 1.022 5 T HN 0.811 8.793 8.240 -0.259 0.103 0.466 6 A N 3.783 126.465 122.820 -0.230 0.000 2.354 6 A HA 0.205 4.330 4.320 -0.325 0.000 0.269 6 A C -0.648 176.851 177.584 -0.141 0.000 1.109 6 A CA -1.072 50.836 52.037 -0.214 0.000 0.800 6 A CB 1.111 20.076 19.000 -0.058 0.000 1.045 6 A HN 1.133 9.057 8.150 -0.165 0.128 0.489 7 E N 2.545 122.619 120.200 -0.210 0.000 2.511 7 E HA 0.175 4.258 4.350 -0.445 0.000 0.209 7 E C -0.474 175.481 176.600 -1.074 0.000 0.986 7 E CA 0.100 56.123 56.400 -0.629 0.000 0.974 7 E CB 1.931 31.137 29.700 -0.823 0.000 1.030 7 E HN 0.177 8.492 8.360 -0.074 0.000 0.490 8 Y N -2.643 117.743 120.300 0.144 0.000 2.513 8 Y HA 0.094 4.702 4.550 0.096 0.000 0.340 8 Y C -1.668 174.453 175.900 0.367 0.000 1.055 8 Y CA -2.201 55.994 58.100 0.159 0.000 1.020 8 Y CB 2.732 41.147 38.460 -0.075 0.000 1.301 8 Y HN -0.716 7.660 8.280 0.161 0.000 0.453 9 D N 2.154 122.800 120.400 0.411 0.000 2.429 9 D HA -0.206 4.753 4.640 0.302 -0.138 0.253 9 D C -1.020 175.501 176.300 0.368 0.000 1.294 9 D CA 0.366 54.559 54.000 0.322 0.000 1.063 9 D CB -0.907 40.013 40.800 0.200 0.000 1.096 9 D HN 0.141 8.722 8.370 0.351 0.000 0.516 10 Y N 6.320 126.703 120.300 0.138 0.000 2.359 10 Y HA -0.108 4.411 4.550 -0.052 0.000 0.334 10 Y C -1.585 174.121 175.900 -0.323 0.000 1.058 10 Y CA -0.403 57.560 58.100 -0.229 0.000 1.244 10 Y CB 1.458 39.443 38.460 -0.792 0.000 1.187 10 Y HN 0.104 8.631 8.280 0.423 0.007 0.510 11 D N 8.463 128.519 120.400 -0.573 0.000 2.863 11 D HA 0.042 4.378 4.640 -0.507 0.000 0.323 11 D C -1.555 174.296 176.300 -0.748 0.000 1.286 11 D CA -1.813 51.855 54.000 -0.553 0.000 0.921 11 D CB 0.135 40.805 40.800 -0.217 0.000 1.024 11 D HN 0.191 8.398 8.370 -0.270 0.000 0.505 12 A N 0.439 122.430 122.820 -1.382 0.000 1.568 12 A HA -0.366 3.453 4.320 -0.963 -0.076 0.305 12 A C -0.794 176.604 177.584 -0.310 0.000 1.089 12 A CA 1.003 52.551 52.037 -0.816 0.000 1.307 12 A CB -1.003 17.745 19.000 -0.419 0.000 0.871 12 A HN -0.256 6.691 8.150 -2.006 0.000 0.211 13 A N 2.074 124.842 122.820 -0.087 0.000 2.019 13 A HA -0.181 4.118 4.320 -0.035 0.000 0.219 13 A C 0.657 178.223 177.584 -0.031 0.000 1.164 13 A CA 1.934 53.974 52.037 0.005 0.000 0.644 13 A CB 0.255 19.336 19.000 0.134 0.000 0.805 13 A HN 0.210 8.405 8.150 0.063 -0.007 0.449 14 E N -5.295 114.870 120.200 -0.059 0.000 2.526 14 E HA 0.130 4.434 4.350 -0.078 0.000 0.208 14 E C -0.595 175.950 176.600 -0.091 0.000 0.997 14 E CA -0.137 56.204 56.400 -0.098 0.000 0.961 14 E CB 1.066 30.659 29.700 -0.179 0.000 1.030 14 E HN -0.157 8.531 8.360 -0.039 -0.351 0.483 15 D N -3.579 116.771 120.400 -0.083 0.000 3.188 15 D HA -0.244 4.354 4.640 -0.071 0.000 0.235 15 D C 0.172 176.442 176.300 -0.050 0.000 0.891 15 D CA 2.408 56.368 54.000 -0.067 0.000 2.051 15 D CB -1.612 39.154 40.800 -0.056 0.000 1.262 15 D HN 0.302 8.618 8.370 -0.090 0.000 0.592 16 N N 5.248 123.916 118.700 -0.054 0.000 3.250 16 N HA 0.077 4.819 4.740 0.004 0.000 0.307 16 N C -1.492 174.018 175.510 -0.000 0.000 1.355 16 N CA -0.443 52.594 53.050 -0.021 0.000 1.192 16 N CB -0.648 37.818 38.487 -0.036 0.000 1.478 16 N HN 0.048 8.327 8.380 -0.079 0.054 0.543 17 E N -1.249 118.977 120.200 0.044 0.000 2.299 17 E HA 0.460 5.122 4.350 0.280 -0.144 0.260 17 E C -0.802 175.940 176.600 0.237 0.000 0.944 17 E CA -1.885 54.647 56.400 0.221 0.000 0.815 17 E CB 3.456 33.345 29.700 0.315 0.000 1.252 17 E HN -0.692 7.558 8.360 -0.001 0.109 0.418 18 L N -0.393 121.091 121.223 0.436 0.000 2.431 18 L HA 0.300 4.764 4.340 0.207 0.000 0.260 18 L C -1.612 175.252 176.870 -0.010 0.000 1.098 18 L CA -0.680 54.356 54.840 0.327 0.000 0.800 18 L CB 3.050 45.473 42.059 0.607 0.000 1.210 18 L HN 0.695 9.236 8.230 0.699 0.108 0.465 19 T N -1.133 113.345 114.554 -0.126 0.000 2.921 19 T HA 0.219 4.051 4.350 -0.986 -0.073 0.297 19 T C -1.126 173.426 174.700 -0.247 0.000 1.013 19 T CA -0.626 61.180 62.100 -0.491 0.000 0.990 19 T CB 2.220 70.885 68.868 -0.338 0.000 1.023 19 T HN -0.112 8.168 8.240 0.066 0.000 0.447 20 F N 0.338 120.354 119.950 0.110 0.000 2.686 20 F HA 0.397 4.964 4.527 0.066 0.000 0.311 20 F C -2.649 173.228 175.800 0.128 0.000 1.128 20 F CA -2.398 55.666 58.000 0.106 0.000 0.946 20 F CB 2.611 41.670 39.000 0.098 0.000 1.336 20 F HN -0.072 7.659 8.300 -0.948 0.000 0.457 21 V N -4.714 115.400 119.914 0.334 0.000 2.540 21 V HA 0.250 4.521 4.120 0.250 0.000 0.302 21 V C -0.689 175.526 176.094 0.203 0.000 1.035 21 V CA -2.177 60.262 62.300 0.232 0.000 0.873 21 V CB 2.919 34.822 31.823 0.133 0.000 0.992 21 V HN -0.201 8.181 8.190 0.320 0.000 0.428 22 E N 7.860 128.163 120.200 0.172 0.000 3.304 22 E HA -0.496 4.007 4.350 0.039 -0.129 0.302 22 E C 0.071 176.693 176.600 0.036 0.000 0.892 22 E CA 2.009 58.448 56.400 0.065 0.000 1.000 22 E CB -0.073 29.636 29.700 0.015 0.000 1.014 22 E HN 0.363 8.841 8.360 0.196 0.000 0.500 23 N N -1.393 117.301 118.700 -0.010 0.000 2.863 23 N HA -0.392 4.338 4.740 -0.015 0.000 0.245 23 N C -1.236 174.284 175.510 0.018 0.000 1.001 23 N CA 1.620 54.669 53.050 -0.002 0.000 0.901 23 N CB -1.047 37.443 38.487 0.004 0.000 1.124 23 N HN 0.644 8.894 8.380 -0.050 0.100 0.582 24 D N 0.821 121.238 120.400 0.029 0.000 2.389 24 D HA -0.092 4.575 4.640 0.044 0.000 0.247 24 D C -1.101 175.191 176.300 -0.012 0.000 1.128 24 D CA 0.305 54.327 54.000 0.037 0.000 0.884 24 D CB 1.551 42.422 40.800 0.118 0.000 1.194 24 D HN -0.529 7.792 8.370 0.040 0.073 0.441 25 K N 3.742 124.152 120.400 0.016 0.000 2.205 25 K HA 0.275 4.749 4.320 0.103 -0.092 0.279 25 K C -1.281 175.327 176.600 0.014 0.000 1.027 25 K CA -0.090 56.225 56.287 0.047 0.000 0.932 25 K CB 1.115 33.629 32.500 0.023 0.000 1.032 25 K HN 0.131 8.395 8.250 0.024 0.000 0.466 26 I N 3.791 124.386 120.570 0.041 0.000 2.545 26 I HA 0.210 4.371 4.170 -0.014 0.000 0.292 26 I C -1.406 174.793 176.117 0.137 0.000 1.040 26 I CA -0.804 60.486 61.300 -0.018 0.000 1.068 26 I CB 3.402 41.228 38.000 -0.290 0.000 1.251 26 I HN 0.932 9.139 8.210 0.158 0.097 0.424 27 I N -0.738 119.899 120.570 0.112 0.000 3.264 27 I HA 0.537 4.860 4.170 0.255 0.000 0.315 27 I C -1.723 174.462 176.117 0.115 0.000 1.154 27 I CA -2.429 58.961 61.300 0.149 0.000 0.962 27 I CB 4.007 42.053 38.000 0.076 0.000 1.265 27 I HN 1.071 9.195 8.210 0.075 0.131 0.463 28 N N -3.431 115.326 118.700 0.095 0.000 2.740 28 N HA -0.467 4.291 4.740 0.029 0.000 0.248 28 N C -0.143 175.403 175.510 0.060 0.000 1.062 28 N CA 1.475 54.558 53.050 0.056 0.000 0.704 28 N CB -1.625 36.892 38.487 0.050 0.000 0.968 28 N HN 0.356 8.800 8.380 0.107 0.000 0.547 29 I N -1.695 118.908 120.570 0.054 0.000 2.634 29 I HA -0.030 4.548 4.170 0.224 -0.274 0.284 29 I C 0.097 176.094 176.117 -0.200 0.000 1.124 29 I CA 1.106 62.443 61.300 0.061 0.000 1.417 29 I CB 0.883 38.943 38.000 0.099 0.000 1.396 29 I HN 0.394 8.535 8.210 0.064 0.108 0.571 30 E N 3.335 123.424 120.200 -0.185 0.000 2.416 30 E HA 0.290 4.177 4.350 -0.772 0.000 0.273 30 E C -1.008 175.380 176.600 -0.352 0.000 0.935 30 E CA -2.303 53.846 56.400 -0.419 0.000 0.784 30 E CB 3.454 33.063 29.700 -0.150 0.000 1.301 30 E HN 0.387 8.676 8.360 0.061 0.108 0.454 31 F N 0.819 120.752 119.950 -0.027 0.000 2.753 31 F HA 0.258 4.828 4.527 0.072 0.000 0.314 31 F C 0.688 176.547 175.800 0.097 0.000 1.215 31 F CA -1.710 56.298 58.000 0.013 0.000 1.243 31 F CB -2.310 36.643 39.000 -0.079 0.000 1.400 31 F HN 0.362 8.387 8.300 -0.460 0.000 0.548 32 V N -1.445 118.618 119.914 0.248 0.000 2.332 32 V HA -0.332 3.870 4.120 0.137 0.000 0.248 32 V C -0.047 176.163 176.094 0.193 0.000 1.055 32 V CA 2.043 64.450 62.300 0.178 0.000 1.038 32 V CB 0.328 32.236 31.823 0.143 0.000 0.651 32 V HN -0.598 7.646 8.190 0.222 0.079 0.450 33 D N -3.254 117.305 120.400 0.265 0.000 2.581 33 D HA 0.176 4.919 4.640 0.171 0.000 0.232 33 D C -1.236 175.242 176.300 0.296 0.000 1.143 33 D CA -1.321 52.813 54.000 0.224 0.000 0.881 33 D CB 3.512 44.420 40.800 0.179 0.000 1.500 33 D HN -0.793 7.780 8.370 0.349 0.006 0.458 34 D N -0.545 119.973 120.400 0.197 0.000 2.104 34 D HA -0.286 4.489 4.640 0.225 0.000 0.194 34 D C 1.416 177.797 176.300 0.135 0.000 0.994 34 D CA 3.434 57.544 54.000 0.183 0.000 0.830 34 D CB 0.190 41.046 40.800 0.093 0.000 0.959 34 D HN 0.268 8.727 8.370 0.147 0.000 0.452 35 D N -3.262 117.163 120.400 0.041 0.000 2.216 35 D HA -0.081 4.406 4.640 -0.255 0.000 0.208 35 D C 0.038 176.086 176.300 -0.420 0.000 0.960 35 D CA 1.073 54.989 54.000 -0.141 0.000 0.861 35 D CB -0.195 40.636 40.800 0.052 0.000 0.985 35 D HN -0.132 8.305 8.370 0.111 0.000 0.493 36 W N -1.587 119.512 121.300 -0.334 0.000 2.361 36 W HA 0.460 4.941 4.660 -0.655 -0.215 0.314 36 W C -0.725 175.579 176.519 -0.360 0.000 1.041 36 W CA -1.241 55.842 57.345 -0.438 0.000 1.241 36 W CB 1.259 30.586 29.460 -0.222 0.000 1.279 36 W HN -0.643 7.696 8.180 0.264 0.000 0.436 37 W N 1.423 122.412 121.300 -0.518 0.000 2.298 37 W HA 0.251 4.895 4.660 -0.095 -0.041 0.358 37 W C -1.087 175.113 176.519 -0.531 0.000 1.241 37 W CA -2.241 54.839 57.345 -0.442 0.000 1.385 37 W CB 1.558 30.814 29.460 -0.341 0.000 1.225 37 W HN 0.080 7.500 8.180 -1.266 0.000 0.654 38 L N -3.623 117.698 121.223 0.164 0.000 2.334 38 L HA 0.656 5.361 4.340 0.323 -0.171 0.272 38 L C -1.083 176.104 176.870 0.529 0.000 1.020 38 L CA -2.359 52.657 54.840 0.294 0.000 0.812 38 L CB 2.722 44.897 42.059 0.193 0.000 1.264 38 L HN 0.011 8.262 8.230 0.212 0.106 0.439 39 G N 0.183 109.307 108.800 0.540 0.000 3.176 39 G HA2 0.599 4.788 3.960 0.382 0.000 0.272 39 G HA3 0.599 4.815 3.960 0.427 0.000 0.272 39 G C -1.954 173.086 174.900 0.234 0.000 1.349 39 G CA -1.013 44.337 45.100 0.416 0.000 0.953 39 G HN -0.327 8.340 8.290 0.513 -0.070 0.559 40 E N -1.272 119.027 120.200 0.165 0.000 2.415 40 E HA 0.171 4.679 4.350 0.123 -0.084 0.302 40 E C -1.243 175.409 176.600 0.086 0.000 0.907 40 E CA -0.454 56.015 56.400 0.115 0.000 0.798 40 E CB 3.922 33.674 29.700 0.088 0.000 1.315 40 E HN -0.245 8.205 8.360 0.150 0.000 0.396 41 L N 6.377 127.650 121.223 0.083 0.000 2.361 41 L HA 0.226 4.703 4.340 0.047 -0.108 0.278 41 L C 0.788 177.680 176.870 0.037 0.000 1.113 41 L CA -0.089 54.787 54.840 0.061 0.000 0.849 41 L CB 0.140 42.247 42.059 0.080 0.000 1.155 41 L HN 0.717 8.983 8.230 0.096 0.021 0.452 42 E N 7.798 128.009 120.200 0.018 0.000 2.110 42 E HA -0.321 4.024 4.350 -0.008 0.000 0.193 42 E C 0.308 176.903 176.600 -0.008 0.000 0.988 42 E CA 2.772 59.165 56.400 -0.010 0.000 0.804 42 E CB -0.344 29.324 29.700 -0.053 0.000 0.745 42 E HN 0.612 8.985 8.360 0.022 0.000 0.458 43 K N -1.076 119.327 120.400 0.004 0.000 2.057 43 K HA -0.218 4.099 4.320 -0.005 0.000 0.206 43 K C 1.071 177.681 176.600 0.016 0.000 1.050 43 K CA 2.104 58.395 56.287 0.007 0.000 0.935 43 K CB -0.011 32.499 32.500 0.016 0.000 0.715 43 K HN -0.116 8.127 8.250 0.012 0.014 0.439 44 D N -4.581 115.836 120.400 0.029 0.000 2.498 44 D HA 0.033 4.687 4.640 0.022 0.000 0.223 44 D C -0.052 176.269 176.300 0.034 0.000 1.125 44 D CA -0.798 53.221 54.000 0.031 0.000 0.835 44 D CB 1.240 42.063 40.800 0.039 0.000 1.086 44 D HN -0.453 7.939 8.370 0.037 0.000 0.510 45 G N -0.385 108.438 108.800 0.039 0.000 2.160 45 G HA2 -0.330 3.735 3.960 0.042 0.000 0.244 45 G HA3 -0.330 3.651 3.960 0.034 0.000 0.244 45 G C -1.429 173.507 174.900 0.060 0.000 1.022 45 G CA 0.304 45.429 45.100 0.043 0.000 0.741 45 G HN 0.225 8.414 8.290 0.038 0.123 0.508 46 S N -1.027 114.719 115.700 0.077 0.000 2.537 46 S HA 0.052 4.570 4.470 0.080 0.000 0.275 46 S C -0.674 174.003 174.600 0.129 0.000 1.272 46 S CA -0.208 58.049 58.200 0.096 0.000 1.050 46 S CB 1.001 64.263 63.200 0.104 0.000 0.961 46 S HN -0.046 8.327 8.310 0.077 -0.016 0.496 47 K N 5.860 126.339 120.400 0.132 0.000 2.259 47 K HA 0.252 4.708 4.320 0.203 -0.014 0.249 47 K C -1.117 175.603 176.600 0.199 0.000 0.942 47 K CA -1.176 55.213 56.287 0.170 0.000 0.816 47 K CB 3.203 35.782 32.500 0.132 0.000 1.155 47 K HN 0.083 8.398 8.250 0.108 0.000 0.428 48 G N -1.463 107.507 108.800 0.283 0.000 2.361 48 G HA2 0.008 4.097 3.960 0.215 0.000 0.299 48 G HA3 0.008 4.134 3.960 0.277 0.000 0.299 48 G C -1.910 173.254 174.900 0.440 0.000 1.544 48 G CA -0.334 44.943 45.100 0.296 0.000 0.860 48 G HN -0.138 8.433 8.290 0.333 -0.081 0.610 49 L N 0.888 122.326 121.223 0.359 0.000 2.426 49 L HA 0.698 5.457 4.340 0.292 -0.243 0.271 49 L C 0.148 177.466 176.870 0.745 0.000 1.169 49 L CA -0.854 54.228 54.840 0.402 0.000 0.836 49 L CB -0.713 41.499 42.059 0.255 0.000 1.112 49 L HN 0.155 8.539 8.230 0.256 0.000 0.465 50 F N -1.447 118.880 119.950 0.629 0.000 2.599 50 F HA 0.594 5.471 4.527 0.584 0.000 0.311 50 F C -3.078 172.341 175.800 -0.635 0.000 1.076 50 F CA -3.351 54.843 58.000 0.325 0.000 0.937 50 F CB 1.629 40.897 39.000 0.446 0.000 1.282 50 F HN 0.739 8.920 8.300 -0.198 0.000 0.460 51 P HA 0.297 3.261 4.420 -2.427 0.000 0.274 51 P C 0.684 177.532 177.300 -0.753 0.000 1.470 51 P CA -1.081 60.947 63.100 -1.788 0.000 1.001 51 P CB -0.818 29.848 31.700 -1.724 0.000 1.332 52 S N 5.265 120.415 115.700 -0.917 0.000 2.453 52 S HA -0.496 3.786 4.470 -0.312 0.000 0.250 52 S C 1.240 175.612 174.600 -0.381 0.000 1.044 52 S CA 3.467 61.161 58.200 -0.843 0.000 1.010 52 S CB -0.301 61.575 63.200 -2.208 0.000 0.793 52 S HN 0.008 7.552 8.310 -1.277 0.000 0.493 53 N N -0.412 118.086 118.700 -0.336 0.000 2.457 53 N HA -0.130 4.536 4.740 -0.124 0.000 0.180 53 N C 0.505 175.997 175.510 -0.030 0.000 1.050 53 N CA 1.711 54.664 53.050 -0.162 0.000 0.906 53 N CB -1.184 37.192 38.487 -0.185 0.000 0.968 53 N HN -0.062 7.971 8.380 -0.474 0.062 0.445 54 Y N -0.580 119.639 120.300 -0.135 0.000 2.490 54 Y HA -0.030 4.652 4.550 0.219 0.000 0.281 54 Y C -1.618 174.377 175.900 0.157 0.000 1.174 54 Y CA 2.097 60.246 58.100 0.081 0.000 1.295 54 Y CB 0.770 39.181 38.460 -0.081 0.000 1.062 54 Y HN 0.448 8.553 8.280 0.014 0.184 0.522 55 V N -9.399 110.580 119.914 0.109 0.000 3.114 55 V HA 0.612 4.748 4.120 -0.105 -0.079 0.308 55 V C -1.807 174.277 176.094 -0.017 0.000 1.168 55 V CA -3.019 59.240 62.300 -0.067 0.000 1.015 55 V CB 3.727 35.355 31.823 -0.325 0.000 1.050 55 V HN -0.856 7.189 8.190 0.073 0.190 0.433 56 S N 1.536 117.191 115.700 -0.075 0.000 2.451 56 S HA 0.330 4.807 4.470 0.012 0.000 0.301 56 S C -0.786 173.738 174.600 -0.127 0.000 1.116 56 S CA -1.629 56.537 58.200 -0.058 0.000 1.093 56 S CB 1.581 64.725 63.200 -0.093 0.000 1.017 56 S HN 0.646 8.770 8.310 -0.139 0.103 0.482 57 L N 6.736 127.915 121.223 -0.073 0.000 2.360 57 L HA 0.035 4.295 4.340 -0.295 -0.097 0.276 57 L C 0.913 177.458 176.870 -0.541 0.000 1.121 57 L CA 0.500 55.191 54.840 -0.249 0.000 0.845 57 L CB 0.207 42.188 42.059 -0.130 0.000 1.143 57 L HN 0.601 8.848 8.230 0.029 0.000 0.452 58 G N 2.671 110.757 108.800 -1.190 0.000 3.026 58 G HA2 -0.011 3.427 3.960 -0.871 0.000 0.208 58 G HA3 -0.011 1.806 3.960 -3.571 0.000 0.208 58 G C -1.230 173.176 174.900 -0.824 0.000 1.169 58 G CA 0.004 44.153 45.100 -1.585 0.000 0.788 58 G HN 0.838 8.184 8.290 -1.360 0.128 0.533 59 N N 0.000 118.360 118.700 -0.567 0.000 0.000 59 N HA 0.000 4.691 4.740 -0.082 0.000 0.000 59 N CA 0.000 52.922 53.050 -0.214 0.000 0.000 59 N CB 0.000 38.396 38.487 -0.152 0.000 0.000 59 N HN 0.000 7.934 8.380 -0.586 0.095 0.000