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 1fyj_6_A DATA FIRST_RESID 1 DATA SEQUENCE DSLVLYNRVA VQGDVVRELK AKKAPKEDVD AAVKQLLSLK AEYKEKTGQE DATA SEQUENCE YKPGNPP 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 D HA 0.000 4.671 4.640 0.052 0.000 0.175 1 D C 0.000 176.355 176.300 0.092 0.000 2.045 1 D CA 0.000 54.033 54.000 0.054 0.000 0.868 1 D CB 0.000 40.827 40.800 0.044 0.000 0.688 2 S N 3.128 118.902 115.700 0.124 0.000 2.383 2 S HA -0.266 4.349 4.470 0.243 0.000 0.227 2 S C 1.424 176.212 174.600 0.314 0.000 1.026 2 S CA 2.715 61.054 58.200 0.231 0.000 0.981 2 S CB 0.401 63.731 63.200 0.218 0.000 0.818 2 S HN 0.371 8.740 8.310 0.099 0.000 0.472 3 L N 1.569 122.901 121.223 0.182 0.000 1.994 3 L HA -0.218 4.193 4.340 0.120 0.000 0.208 3 L C 1.525 178.514 176.870 0.199 0.000 1.071 3 L CA 2.912 57.843 54.840 0.151 0.000 0.745 3 L CB -0.081 42.013 42.059 0.058 0.000 0.892 3 L HN -0.377 7.925 8.230 0.121 0.000 0.431 4 V N -1.326 118.670 119.914 0.136 0.000 2.392 4 V HA -0.369 3.808 4.120 0.096 0.000 0.249 4 V C 1.374 177.543 176.094 0.125 0.000 1.059 4 V CA 3.133 65.496 62.300 0.106 0.000 1.051 4 V CB -0.310 31.551 31.823 0.062 0.000 0.658 4 V HN -0.292 7.963 8.190 0.108 0.000 0.455 5 L N -0.969 120.339 121.223 0.142 0.000 2.079 5 L HA -0.402 3.941 4.340 0.006 0.000 0.210 5 L C 1.755 178.730 176.870 0.175 0.000 1.081 5 L CA 3.172 58.065 54.840 0.088 0.000 0.752 5 L CB -1.234 40.849 42.059 0.040 0.000 0.896 5 L HN -0.845 7.467 8.230 0.152 0.009 0.433 6 Y N -2.316 118.112 120.300 0.213 0.000 2.207 6 Y HA -0.477 4.282 4.550 0.347 0.000 0.287 6 Y C 2.082 178.043 175.900 0.101 0.000 1.156 6 Y CA 4.546 62.787 58.100 0.236 0.000 1.182 6 Y CB -0.472 38.113 38.460 0.208 0.000 0.979 6 Y HN -0.355 8.151 8.280 0.543 0.099 0.521 7 N N -2.499 116.336 118.700 0.225 0.000 2.120 7 N HA -0.394 4.422 4.740 0.126 0.000 0.188 7 N C 2.106 177.623 175.510 0.012 0.000 1.024 7 N CA 3.516 56.631 53.050 0.108 0.000 0.852 7 N CB -0.996 37.542 38.487 0.086 0.000 1.003 7 N HN -0.448 7.975 8.380 0.248 0.106 0.424 8 R N 0.059 120.557 120.500 -0.004 0.000 2.073 8 R HA -0.289 4.024 4.340 -0.046 0.000 0.234 8 R C 2.011 178.229 176.300 -0.136 0.000 1.134 8 R CA 3.200 59.265 56.100 -0.058 0.000 0.952 8 R CB -0.171 30.096 30.300 -0.055 0.000 0.850 8 R HN -0.705 7.495 8.270 0.033 0.090 0.433 9 V N -3.946 115.844 119.914 -0.208 0.000 2.427 9 V HA -0.438 3.511 4.120 -0.284 0.000 0.248 9 V C 1.309 176.974 176.094 -0.716 0.000 1.051 9 V CA 3.955 66.001 62.300 -0.424 0.000 1.048 9 V CB -0.327 31.231 31.823 -0.442 0.000 0.666 9 V HN -0.726 7.385 8.190 -0.132 0.000 0.456 10 A N -0.373 122.033 122.820 -0.690 0.000 1.933 10 A HA -0.300 3.674 4.320 -0.577 0.000 0.218 10 A C 1.976 179.475 177.584 -0.142 0.000 1.175 10 A CA 2.994 54.797 52.037 -0.390 0.000 0.628 10 A CB -0.949 18.078 19.000 0.045 0.000 0.814 10 A HN -0.110 7.772 8.150 -0.446 0.000 0.444 11 V N -0.549 119.297 119.914 -0.113 0.000 2.295 11 V HA -0.579 3.529 4.120 -0.020 0.000 0.246 11 V C 2.033 178.092 176.094 -0.058 0.000 1.049 11 V CA 4.434 66.702 62.300 -0.053 0.000 1.024 11 V CB -0.104 31.692 31.823 -0.046 0.000 0.648 11 V HN -0.069 7.943 8.190 -0.129 0.100 0.447 12 Q N -0.730 119.014 119.800 -0.093 0.000 1.993 12 Q HA -0.306 4.008 4.340 -0.042 0.000 0.202 12 Q C 2.460 178.434 176.000 -0.042 0.000 0.984 12 Q CA 2.878 58.641 55.803 -0.065 0.000 0.837 12 Q CB -0.602 28.086 28.738 -0.083 0.000 0.902 12 Q HN -0.698 7.494 8.270 -0.130 0.000 0.423 13 G N -1.143 107.619 108.800 -0.064 0.000 2.624 13 G HA2 -0.490 3.499 3.960 0.049 0.000 0.221 13 G HA3 -0.490 3.527 3.960 0.095 0.000 0.221 13 G C 1.331 176.262 174.900 0.051 0.000 1.169 13 G CA 2.523 47.644 45.100 0.034 0.000 0.771 13 G HN -0.191 8.005 8.290 -0.157 0.000 0.598 14 D N 1.347 121.773 120.400 0.043 0.000 2.144 14 D HA -0.172 4.500 4.640 0.053 0.000 0.199 14 D C 2.561 178.876 176.300 0.024 0.000 0.984 14 D CA 3.112 57.137 54.000 0.042 0.000 0.834 14 D CB -0.506 40.317 40.800 0.039 0.000 0.955 14 D HN -0.597 7.791 8.370 0.029 -0.000 0.465 15 V N 0.252 120.172 119.914 0.011 0.000 2.332 15 V HA -0.386 3.738 4.120 0.007 0.000 0.248 15 V C 2.164 178.264 176.094 0.010 0.000 1.055 15 V CA 3.815 66.119 62.300 0.006 0.000 1.038 15 V CB -0.494 31.327 31.823 -0.003 0.000 0.651 15 V HN -0.141 7.951 8.190 0.003 0.100 0.450 16 V N 0.031 119.953 119.914 0.013 0.000 2.287 16 V HA -0.500 3.627 4.120 0.011 0.000 0.248 16 V C 1.567 177.672 176.094 0.018 0.000 1.053 16 V CA 4.991 67.300 62.300 0.016 0.000 1.027 16 V CB -0.474 31.361 31.823 0.021 0.000 0.646 16 V HN -0.465 7.726 8.190 0.013 0.006 0.447 17 R N -0.878 119.636 120.500 0.025 0.000 2.081 17 R HA -0.449 3.905 4.340 0.022 0.000 0.235 17 R C 2.146 178.457 176.300 0.018 0.000 1.131 17 R CA 3.602 59.716 56.100 0.023 0.000 0.960 17 R CB -0.210 30.109 30.300 0.031 0.000 0.856 17 R HN -0.758 7.530 8.270 0.030 0.000 0.436 18 E N -0.513 119.697 120.200 0.017 0.000 2.110 18 E HA -0.344 4.013 4.350 0.013 0.000 0.193 18 E C 2.693 179.299 176.600 0.010 0.000 0.988 18 E CA 2.948 59.356 56.400 0.013 0.000 0.804 18 E CB -0.239 29.468 29.700 0.012 0.000 0.745 18 E HN -0.096 8.275 8.360 0.019 0.000 0.458 19 L N -1.425 119.803 121.223 0.009 0.000 2.046 19 L HA -0.429 3.914 4.340 0.006 0.000 0.208 19 L C 1.901 178.775 176.870 0.008 0.000 1.077 19 L CA 3.607 58.452 54.840 0.007 0.000 0.747 19 L CB -0.505 41.558 42.059 0.007 0.000 0.896 19 L HN -0.057 8.179 8.230 0.010 0.000 0.432 20 K N -1.711 118.694 120.400 0.009 0.000 2.057 20 K HA -0.258 4.067 4.320 0.007 0.000 0.206 20 K C 3.010 179.615 176.600 0.008 0.000 1.050 20 K CA 2.287 58.579 56.287 0.008 0.000 0.935 20 K CB -0.905 31.601 32.500 0.010 0.000 0.715 20 K HN -0.696 7.560 8.250 0.011 0.000 0.439 21 A N -0.247 122.578 122.820 0.009 0.000 2.015 21 A HA -0.105 4.220 4.320 0.007 0.000 0.219 21 A C 1.429 179.017 177.584 0.007 0.000 1.163 21 A CA 2.546 54.587 52.037 0.008 0.000 0.646 21 A CB -0.628 18.377 19.000 0.009 0.000 0.806 21 A HN -0.435 7.646 8.150 0.010 0.075 0.448 22 K N -4.271 116.133 120.400 0.006 0.000 2.458 22 K HA -0.017 4.306 4.320 0.005 0.000 0.194 22 K C -0.932 175.671 176.600 0.005 0.000 1.024 22 K CA -0.310 55.980 56.287 0.005 0.000 1.108 22 K CB -0.130 32.373 32.500 0.005 0.000 0.846 22 K HN -0.419 7.691 8.250 0.007 0.144 0.518 23 K N -5.510 114.893 120.400 0.005 0.000 3.130 23 K HA -0.466 3.857 4.320 0.004 0.000 0.282 23 K C -0.855 175.748 176.600 0.004 0.000 1.145 23 K CA 0.797 57.086 56.287 0.004 0.000 0.831 23 K CB -2.971 29.532 32.500 0.004 0.000 1.226 23 K HN -0.360 7.690 8.250 0.005 0.203 0.478 24 A N -0.146 122.677 122.820 0.004 0.000 2.448 24 A HA -0.000 4.322 4.320 0.003 0.000 0.239 24 A C -1.992 175.594 177.584 0.003 0.000 1.080 24 A CA -0.381 51.659 52.037 0.004 0.000 0.779 24 A CB -0.046 18.956 19.000 0.004 0.000 1.026 24 A HN -0.281 7.831 8.150 0.005 0.041 0.499 25 P HA 0.203 4.624 4.420 0.003 0.000 0.274 25 P C 0.395 177.697 177.300 0.003 0.000 1.256 25 P CA -0.909 62.193 63.100 0.003 0.000 0.795 25 P CB 0.921 32.622 31.700 0.002 0.000 1.038 26 K N 0.251 120.653 120.400 0.003 0.000 2.152 26 K HA -0.397 3.925 4.320 0.004 0.000 0.206 26 K C 2.222 178.824 176.600 0.003 0.000 1.048 26 K CA 4.207 60.496 56.287 0.003 0.000 0.933 26 K CB -0.452 32.050 32.500 0.003 0.000 0.721 26 K HN 0.438 8.690 8.250 0.003 0.000 0.447 27 E N -1.716 118.485 120.200 0.002 0.000 2.085 27 E HA -0.333 4.018 4.350 0.001 0.000 0.194 27 E C 2.215 178.816 176.600 0.001 0.000 0.994 27 E CA 3.417 59.818 56.400 0.001 0.000 0.801 27 E CB -0.432 29.269 29.700 0.001 0.000 0.743 27 E HN 0.437 8.775 8.360 0.002 0.023 0.453 28 D N -0.275 120.126 120.400 0.002 0.000 2.117 28 D HA -0.144 4.496 4.640 0.001 0.000 0.198 28 D C 2.416 178.717 176.300 0.003 0.000 0.982 28 D CA 3.067 57.068 54.000 0.002 0.000 0.828 28 D CB -0.346 40.455 40.800 0.002 0.000 0.967 28 D HN -0.551 7.728 8.370 0.002 0.093 0.464 29 V N 0.850 120.767 119.914 0.004 0.000 2.307 29 V HA -0.494 3.630 4.120 0.007 0.000 0.245 29 V C 1.628 177.725 176.094 0.006 0.000 1.045 29 V CA 4.924 67.228 62.300 0.006 0.000 1.024 29 V CB 0.013 31.840 31.823 0.007 0.000 0.651 29 V HN -0.627 7.565 8.190 0.004 0.000 0.449 30 D N -0.305 120.098 120.400 0.004 0.000 2.104 30 D HA -0.346 4.297 4.640 0.005 0.000 0.194 30 D C 2.381 178.682 176.300 0.003 0.000 0.994 30 D CA 3.663 57.666 54.000 0.004 0.000 0.830 30 D CB -0.645 40.157 40.800 0.003 0.000 0.959 30 D HN 0.403 8.663 8.370 0.004 0.113 0.452 31 A N -0.762 122.058 122.820 0.001 0.000 1.877 31 A HA -0.261 4.058 4.320 -0.001 0.000 0.216 31 A C 1.949 179.532 177.584 -0.002 0.000 1.186 31 A CA 3.173 55.210 52.037 -0.001 0.000 0.620 31 A CB -0.752 18.247 19.000 -0.002 0.000 0.822 31 A HN -0.137 8.014 8.150 0.001 0.000 0.443 32 A N -1.350 121.469 122.820 -0.001 0.000 1.902 32 A HA -0.241 4.075 4.320 -0.006 0.000 0.217 32 A C 1.952 179.536 177.584 -0.000 0.000 1.181 32 A CA 2.949 54.985 52.037 -0.002 0.000 0.623 32 A CB -0.715 18.285 19.000 0.000 0.000 0.818 32 A HN -0.393 7.757 8.150 0.000 0.000 0.443 33 V N -0.333 119.584 119.914 0.005 0.000 2.407 33 V HA -0.483 3.645 4.120 0.014 0.000 0.248 33 V C 1.304 177.403 176.094 0.007 0.000 1.055 33 V CA 3.697 66.004 62.300 0.010 0.000 1.049 33 V CB -0.236 31.595 31.823 0.013 0.000 0.662 33 V HN 0.102 8.295 8.190 0.006 0.000 0.455 34 K N -0.358 120.044 120.400 0.004 0.000 2.026 34 K HA -0.468 3.855 4.320 0.004 0.000 0.208 34 K C 2.016 178.615 176.600 -0.002 0.000 1.048 34 K CA 3.781 60.069 56.287 0.002 0.000 0.929 34 K CB -0.276 32.224 32.500 -0.000 0.000 0.713 34 K HN 0.148 8.208 8.250 0.003 0.191 0.439 35 Q N -0.799 118.997 119.800 -0.006 0.000 2.084 35 Q HA -0.270 4.061 4.340 -0.015 0.000 0.202 35 Q C 2.472 178.462 176.000 -0.017 0.000 0.978 35 Q CA 2.647 58.442 55.803 -0.014 0.000 0.844 35 Q CB -0.330 28.398 28.738 -0.016 0.000 0.898 35 Q HN -0.144 7.944 8.270 -0.005 0.179 0.426 36 L N 0.507 121.722 121.223 -0.012 0.000 2.042 36 L HA -0.312 4.006 4.340 -0.036 0.000 0.210 36 L C 1.613 178.485 176.870 0.004 0.000 1.076 36 L CA 2.855 57.687 54.840 -0.013 0.000 0.749 36 L CB -0.541 41.520 42.059 0.003 0.000 0.893 36 L HN 0.399 8.435 8.230 -0.008 0.189 0.432 37 L N -2.757 118.473 121.223 0.012 0.000 2.083 37 L HA -0.539 3.820 4.340 0.032 0.000 0.209 37 L C 1.923 178.802 176.870 0.015 0.000 1.083 37 L CA 3.852 58.704 54.840 0.020 0.000 0.752 37 L CB -0.648 41.420 42.059 0.015 0.000 0.899 37 L HN 0.575 8.625 8.230 0.008 0.185 0.433 38 S N -0.704 114.997 115.700 0.001 0.000 2.383 38 S HA -0.369 4.099 4.470 -0.004 0.000 0.229 38 S C 1.842 176.435 174.600 -0.012 0.000 1.030 38 S CA 3.631 61.826 58.200 -0.008 0.000 1.002 38 S CB -0.471 62.718 63.200 -0.018 0.000 0.829 38 S HN -0.461 7.754 8.310 -0.003 0.094 0.467 39 L N 1.924 123.139 121.223 -0.014 0.000 1.994 39 L HA -0.364 3.940 4.340 -0.060 0.000 0.208 39 L C 1.919 178.830 176.870 0.069 0.000 1.071 39 L CA 2.817 57.646 54.840 -0.017 0.000 0.745 39 L CB -0.542 41.492 42.059 -0.042 0.000 0.892 39 L HN -0.931 7.185 8.230 -0.015 0.105 0.431 40 K N -0.896 119.564 120.400 0.100 0.000 2.097 40 K HA -0.416 4.056 4.320 0.254 0.000 0.206 40 K C 2.110 178.784 176.600 0.124 0.000 1.049 40 K CA 3.288 59.668 56.287 0.155 0.000 0.933 40 K CB -0.046 32.513 32.500 0.098 0.000 0.717 40 K HN -0.426 7.859 8.250 0.059 0.000 0.442 41 A N -0.792 122.066 122.820 0.062 0.000 1.908 41 A HA -0.282 4.064 4.320 0.043 0.000 0.218 41 A C 2.326 179.927 177.584 0.027 0.000 1.181 41 A CA 3.302 55.362 52.037 0.038 0.000 0.627 41 A CB -1.054 17.955 19.000 0.015 0.000 0.818 41 A HN 0.565 8.541 8.150 0.046 0.201 0.445 42 E N -1.467 118.728 120.200 -0.009 0.000 2.077 42 E HA -0.328 4.332 4.350 -0.057 -0.344 0.193 42 E C 2.855 179.416 176.600 -0.064 0.000 0.989 42 E CA 2.837 59.194 56.400 -0.072 0.000 0.800 42 E CB -0.223 29.384 29.700 -0.156 0.000 0.746 42 E HN -0.312 8.041 8.360 -0.011 0.000 0.452 43 Y N -1.086 119.189 120.300 -0.041 0.000 2.181 43 Y HA -0.312 4.214 4.550 -0.041 0.000 0.288 43 Y C 2.728 178.618 175.900 -0.017 0.000 1.146 43 Y CA 2.694 60.770 58.100 -0.040 0.000 1.164 43 Y CB -0.071 38.350 38.460 -0.065 0.000 0.982 43 Y HN -0.493 7.764 8.280 0.076 0.068 0.515 44 K N -0.888 119.611 120.400 0.164 0.000 2.209 44 K HA -0.324 4.123 4.320 0.090 -0.072 0.204 44 K C 2.530 179.167 176.600 0.062 0.000 1.048 44 K CA 2.736 59.078 56.287 0.092 0.000 0.940 44 K CB -0.272 32.266 32.500 0.064 0.000 0.729 44 K HN 0.224 8.390 8.250 0.164 0.183 0.451 45 E N -1.501 118.726 120.200 0.045 0.000 2.118 45 E HA -0.281 4.080 4.350 0.019 0.000 0.195 45 E C 1.710 178.328 176.600 0.029 0.000 0.992 45 E CA 2.436 58.850 56.400 0.023 0.000 0.804 45 E CB -0.349 29.352 29.700 0.001 0.000 0.741 45 E HN -0.447 7.807 8.360 0.043 0.132 0.458 46 K N -2.703 117.724 120.400 0.044 0.000 1.973 46 K HA -0.126 4.214 4.320 0.033 0.000 0.210 46 K C 1.326 177.955 176.600 0.050 0.000 1.045 46 K CA 2.128 58.444 56.287 0.048 0.000 0.937 46 K CB 0.730 33.274 32.500 0.074 0.000 0.721 46 K HN -0.578 7.697 8.250 0.056 0.009 0.438 47 T N -4.018 110.574 114.554 0.063 0.000 4.553 47 T HA 0.071 4.444 4.350 0.038 0.000 0.321 47 T C -1.021 173.708 174.700 0.048 0.000 0.893 47 T CA 0.062 62.191 62.100 0.048 0.000 0.879 47 T CB 0.369 69.264 68.868 0.045 0.000 1.001 47 T HN -0.443 7.848 8.240 0.086 0.000 0.439 48 G N 2.529 111.364 108.800 0.058 0.000 2.531 48 G HA2 -0.246 3.745 3.960 0.051 0.000 0.283 48 G HA3 -0.246 3.733 3.960 0.030 0.000 0.283 48 G C 0.420 175.341 174.900 0.034 0.000 1.068 48 G CA 0.461 45.588 45.100 0.045 0.000 1.273 48 G HN -0.483 7.743 8.290 0.069 0.106 0.532 49 Q N 0.348 120.177 119.800 0.048 0.000 2.302 49 Q HA -0.143 4.194 4.340 -0.006 0.000 0.202 49 Q C 0.248 176.140 176.000 -0.180 0.000 0.936 49 Q CA 0.461 56.238 55.803 -0.044 0.000 0.886 49 Q CB 0.592 29.333 28.738 0.005 0.000 0.986 49 Q HN -0.198 8.138 8.270 0.110 0.000 0.487 50 E N -1.961 118.154 120.200 -0.143 0.000 2.610 50 E HA -0.419 3.897 4.350 -0.057 0.000 0.365 50 E C -1.544 174.915 176.600 -0.236 0.000 1.339 50 E CA -0.297 56.026 56.400 -0.128 0.000 1.305 50 E CB -0.706 28.959 29.700 -0.059 0.000 0.473 50 E HN -0.058 8.279 8.360 -0.039 0.000 0.360 51 Y N 6.184 126.262 120.300 -0.369 0.000 2.717 51 Y HA -0.323 3.811 4.550 -0.694 0.000 0.330 51 Y C -0.862 174.978 175.900 -0.100 0.000 1.217 51 Y CA 0.057 57.936 58.100 -0.369 0.000 1.506 51 Y CB 0.634 38.958 38.460 -0.227 0.000 1.268 51 Y HN 0.160 8.422 8.280 -0.029 0.000 0.561 52 K N 6.629 126.704 120.400 -0.542 0.000 2.319 52 K HA 0.137 4.267 4.320 -0.317 0.000 0.265 52 K C -0.957 175.109 176.600 -0.891 0.000 1.000 52 K CA -1.715 54.278 56.287 -0.489 0.000 0.943 52 K CB -0.701 31.690 32.500 -0.181 0.000 0.950 52 K HN 0.085 8.280 8.250 -0.091 0.000 0.485 53 P HA 0.026 4.228 4.420 -0.363 0.000 0.230 53 P C 0.315 177.503 177.300 -0.186 0.000 1.168 53 P CA 0.812 63.724 63.100 -0.313 0.000 0.793 53 P CB 0.398 32.008 31.700 -0.151 0.000 0.851 54 G N -1.040 107.663 108.800 -0.161 0.000 3.424 54 G HA2 -0.114 3.826 3.960 -0.032 0.000 0.263 54 G HA3 -0.114 3.809 3.960 -0.060 0.000 0.263 54 G C -1.002 173.894 174.900 -0.005 0.000 1.310 54 G CA -0.967 44.096 45.100 -0.062 0.000 1.089 54 G HN -0.214 7.928 8.290 -0.195 0.031 0.534 55 N N -1.314 117.419 118.700 0.054 0.000 6.420 55 N HA -0.380 4.672 4.740 0.520 0.000 0.404 55 N C -2.317 173.319 175.510 0.211 0.000 0.965 55 N CA 1.032 54.234 53.050 0.254 0.000 1.925 55 N CB -0.553 38.031 38.487 0.163 0.000 0.731 55 N HN -0.649 7.614 8.380 -0.028 0.100 0.511 56 P HA 0.210 4.654 4.420 0.041 0.000 0.271 56 P C -2.297 175.005 177.300 0.003 0.000 1.218 56 P CA -0.662 62.506 63.100 0.113 0.000 0.780 56 P CB -0.265 31.531 31.700 0.160 0.000 0.901 57 P HA 0.000 4.389 4.420 -0.052 0.000 0.216 57 P CA 0.000 63.059 63.100 -0.068 0.000 0.800 57 P CB 0.000 31.634 31.700 -0.110 0.000 0.726