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 3lwi_1_A DATA FIRST_RESID 3 DATA SEQUENCE SGKKPVKVKT PAGKEAELVP EKVWALAPKG RKGVKIGLFK DPETGKYFRH DATA SEQUENCE KLPDDYPI 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.636 174.600 0.060 0.000 1.055 3 S CA 0.000 58.223 58.200 0.039 0.000 1.107 3 S CB 0.000 63.214 63.200 0.023 0.000 0.593 4 G N 0.484 109.325 108.800 0.068 0.000 2.580 4 G HA2 0.588 4.548 3.960 -0.000 0.000 0.278 4 G HA3 0.588 4.548 3.960 -0.000 0.000 0.278 4 G C -0.014 174.951 174.900 0.108 0.000 1.212 4 G CA -0.630 44.564 45.100 0.157 0.000 0.939 4 G HN 0.743 nan 8.290 nan 0.000 0.513 5 K N -0.809 119.662 120.400 0.118 0.000 2.431 5 K HA 0.137 4.457 4.320 -0.000 0.000 0.213 5 K C 0.726 177.376 176.600 0.083 0.000 1.258 5 K CA 0.015 56.335 56.287 0.055 0.000 0.845 5 K CB 0.209 32.705 32.500 -0.008 0.000 1.498 5 K HN 0.568 nan 8.250 nan 0.000 0.451 6 K N 3.638 124.087 120.400 0.083 0.000 2.270 6 K HA 0.220 4.540 4.320 -0.000 0.000 0.276 6 K C -2.556 174.184 176.600 0.234 0.000 1.023 6 K CA -1.686 54.670 56.287 0.114 0.000 0.955 6 K CB 0.241 32.768 32.500 0.044 0.000 0.975 6 K HN -0.098 nan 8.250 nan 0.000 0.471 7 P HA -0.018 nan 4.420 nan 0.000 0.271 7 P C -0.661 176.751 177.300 0.187 0.000 1.233 7 P CA -0.437 62.760 63.100 0.161 0.000 0.789 7 P CB 0.631 32.389 31.700 0.096 0.000 0.951 8 V N 1.721 121.721 119.914 0.142 0.000 2.709 8 V HA 0.218 4.338 4.120 -0.000 0.000 0.308 8 V C 0.378 176.432 176.094 -0.067 0.000 1.062 8 V CA -0.965 61.372 62.300 0.061 0.000 0.901 8 V CB 1.916 33.776 31.823 0.062 0.000 1.003 8 V HN 0.394 nan 8.190 nan 0.000 0.425 9 K N 3.209 123.568 120.400 -0.068 0.000 2.382 9 K HA 0.367 4.687 4.320 -0.000 0.000 0.286 9 K C -0.704 175.746 176.600 -0.251 0.000 1.062 9 K CA 0.098 56.319 56.287 -0.109 0.000 1.000 9 K CB 1.106 33.578 32.500 -0.047 0.000 0.954 9 K HN 0.386 nan 8.250 nan 0.000 0.470 10 V N 3.261 122.973 119.914 -0.336 0.000 2.789 10 V HA 0.209 4.329 4.120 -0.000 0.000 0.311 10 V C -0.443 175.458 176.094 -0.321 0.000 1.073 10 V CA -1.000 60.934 62.300 -0.610 0.000 0.921 10 V CB 2.362 33.673 31.823 -0.853 0.000 1.009 10 V HN 0.601 nan 8.190 nan 0.000 0.426 11 K N 2.788 123.053 120.400 -0.224 0.000 2.234 11 K HA 0.516 4.836 4.320 -0.000 0.000 0.277 11 K C 0.238 176.727 176.600 -0.185 0.000 1.038 11 K CA -0.288 55.935 56.287 -0.106 0.000 0.888 11 K CB 1.078 33.576 32.500 -0.003 0.000 1.091 11 K HN 0.905 nan 8.250 nan 0.000 0.467 12 T N 1.690 116.072 114.554 -0.286 0.000 2.868 12 T HA 0.229 4.579 4.350 -0.000 0.000 0.292 12 T C -1.728 172.675 174.700 -0.496 0.000 1.028 12 T CA -1.569 60.180 62.100 -0.584 0.000 1.059 12 T CB 0.983 69.609 68.868 -0.404 0.000 0.991 12 T HN 0.370 nan 8.240 nan 0.000 0.531 13 P HA -0.005 nan 4.420 nan 0.000 0.216 13 P C 1.540 178.716 177.300 -0.206 0.000 1.150 13 P CA 1.322 64.221 63.100 -0.335 0.000 0.837 13 P CB -0.331 31.189 31.700 -0.300 0.000 0.786 14 A N -0.971 121.726 122.820 -0.206 0.000 2.225 14 A HA 0.235 4.555 4.320 -0.000 0.000 0.215 14 A C 1.715 179.234 177.584 -0.109 0.000 1.164 14 A CA 1.295 53.257 52.037 -0.127 0.000 0.710 14 A CB -1.489 17.448 19.000 -0.106 0.000 0.780 14 A HN 0.298 nan 8.150 nan 0.000 0.473 15 G N -1.531 107.191 108.800 -0.131 0.000 2.144 15 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.218 15 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.218 15 G C 0.026 174.875 174.900 -0.085 0.000 0.988 15 G CA 0.331 45.373 45.100 -0.096 0.000 0.659 15 G HN 0.566 nan 8.290 nan 0.000 0.522 16 K N 0.586 120.925 120.400 -0.101 0.000 2.207 16 K HA 0.468 4.788 4.320 -0.000 0.000 0.255 16 K C -0.230 176.319 176.600 -0.086 0.000 0.941 16 K CA -0.861 55.378 56.287 -0.079 0.000 0.825 16 K CB 1.267 33.727 32.500 -0.068 0.000 1.119 16 K HN 0.072 nan 8.250 nan 0.000 0.430 17 E N 1.529 121.689 120.200 -0.066 0.000 2.324 17 E HA 0.233 4.583 4.350 -0.000 0.000 0.271 17 E C -0.712 175.849 176.600 -0.065 0.000 1.028 17 E CA -0.017 56.342 56.400 -0.068 0.000 0.890 17 E CB 1.383 31.054 29.700 -0.049 0.000 1.004 17 E HN 0.628 nan 8.360 nan 0.000 0.431 18 A N 3.477 126.248 122.820 -0.082 0.000 2.515 18 A HA 0.491 4.811 4.320 -0.000 0.000 0.296 18 A C -0.641 176.901 177.584 -0.071 0.000 1.094 18 A CA -0.720 51.281 52.037 -0.060 0.000 0.718 18 A CB 1.551 20.525 19.000 -0.043 0.000 1.307 18 A HN 0.470 nan 8.150 nan 0.000 0.408 19 E N 1.265 121.446 120.200 -0.032 0.000 2.102 19 E HA 0.518 4.868 4.350 -0.000 0.000 0.263 19 E C -1.537 175.079 176.600 0.027 0.000 0.894 19 E CA -0.104 56.288 56.400 -0.013 0.000 0.746 19 E CB 1.260 30.963 29.700 0.004 0.000 1.129 19 E HN 0.516 nan 8.360 nan 0.000 0.416 20 L N 2.114 123.370 121.223 0.055 0.000 2.381 20 L HA 0.441 4.781 4.340 -0.000 0.000 0.268 20 L C -0.156 176.864 176.870 0.250 0.000 0.997 20 L CA -1.191 53.740 54.840 0.152 0.000 0.818 20 L CB 2.257 44.440 42.059 0.206 0.000 1.310 20 L HN 0.193 nan 8.230 nan 0.000 0.416 21 V N 4.957 124.969 119.914 0.164 0.000 2.408 21 V HA 0.415 4.535 4.120 -0.000 0.000 0.267 21 V C -1.932 174.150 176.094 -0.020 0.000 1.047 21 V CA -1.466 60.901 62.300 0.111 0.000 0.937 21 V CB 1.059 32.929 31.823 0.079 0.000 0.999 21 V HN 0.571 nan 8.190 nan 0.000 0.472 22 P HA 0.211 nan 4.420 nan 0.000 0.271 22 P C 0.201 177.307 177.300 -0.324 0.000 1.218 22 P CA -0.007 62.636 63.100 -0.762 0.000 0.780 22 P CB 0.939 31.977 31.700 -1.104 0.000 0.901 23 E N 0.901 120.939 120.200 -0.269 0.000 2.230 23 E HA 0.005 4.355 4.350 -0.000 0.000 0.192 23 E C 0.226 176.805 176.600 -0.035 0.000 0.987 23 E CA 0.823 57.176 56.400 -0.079 0.000 0.841 23 E CB 0.163 29.872 29.700 0.015 0.000 0.783 23 E HN 0.404 nan 8.360 nan 0.000 0.481 24 K N 0.735 121.113 120.400 -0.037 0.000 2.498 24 K HA 0.396 4.716 4.320 -0.000 0.000 0.254 24 K C -0.773 175.909 176.600 0.137 0.000 0.933 24 K CA -0.660 55.688 56.287 0.102 0.000 0.806 24 K CB 2.791 35.398 32.500 0.179 0.000 1.301 24 K HN -0.047 nan 8.250 nan 0.000 0.432 25 V N -1.247 118.794 119.914 0.212 0.000 2.876 25 V HA 0.913 5.033 4.120 -0.000 0.000 0.312 25 V C -1.623 174.684 176.094 0.356 0.000 1.085 25 V CA -0.724 61.649 62.300 0.122 0.000 0.945 25 V CB 1.657 33.499 31.823 0.032 0.000 1.017 25 V HN 0.980 nan 8.190 nan 0.000 0.428 26 W N 2.155 123.449 121.300 -0.010 0.000 3.066 26 W HA 0.916 5.576 4.660 -0.000 0.000 0.330 26 W C -0.792 175.736 176.519 0.015 0.000 1.253 26 W CA -0.720 56.628 57.345 0.005 0.000 1.187 26 W CB 0.962 30.418 29.460 -0.007 0.000 1.434 26 W HN 0.923 nan 8.180 nan 0.000 0.572 27 A N 2.321 125.246 122.820 0.174 0.000 2.331 27 A HA 0.679 4.999 4.320 -0.000 0.000 0.283 27 A C -1.444 176.229 177.584 0.148 0.000 1.142 27 A CA -0.603 51.476 52.037 0.070 0.000 0.812 27 A CB 0.990 20.040 19.000 0.083 0.000 1.074 27 A HN 1.056 nan 8.150 nan 0.000 0.497 28 L N 2.902 124.151 121.223 0.042 0.000 2.337 28 L HA 0.722 5.062 4.340 -0.000 0.000 0.269 28 L C -0.111 176.795 176.870 0.059 0.000 1.018 28 L CA 0.127 55.028 54.840 0.102 0.000 0.876 28 L CB 0.661 42.758 42.059 0.064 0.000 1.236 28 L HN 0.888 nan 8.230 nan 0.000 0.436 29 A N 5.566 128.428 122.820 0.070 0.000 2.459 29 A HA 0.888 5.208 4.320 -0.000 0.000 0.296 29 A C -2.765 174.845 177.584 0.044 0.000 1.039 29 A CA -0.884 51.180 52.037 0.045 0.000 0.698 29 A CB 0.935 19.957 19.000 0.037 0.000 1.261 29 A HN 0.511 nan 8.150 nan 0.000 0.405 30 P HA 0.364 nan 4.420 nan 0.000 0.276 30 P C -0.791 176.523 177.300 0.024 0.000 1.261 30 P CA -0.401 62.716 63.100 0.028 0.000 0.800 30 P CB 0.541 32.255 31.700 0.023 0.000 1.066 31 K N 0.011 120.423 120.400 0.021 0.000 2.447 31 K HA 0.335 4.655 4.320 -0.000 0.000 0.281 31 K C 1.125 177.734 176.600 0.015 0.000 1.031 31 K CA 0.871 57.168 56.287 0.017 0.000 1.019 31 K CB -0.389 32.120 32.500 0.015 0.000 0.918 31 K HN 0.830 nan 8.250 nan 0.000 0.476 32 G N 2.771 111.579 108.800 0.014 0.000 2.176 32 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.253 32 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.253 32 G C -0.162 174.745 174.900 0.012 0.000 0.979 32 G CA -0.131 44.976 45.100 0.012 0.000 0.641 32 G HN 0.573 nan 8.290 nan 0.000 0.530 33 R N -0.697 119.811 120.500 0.014 0.000 2.795 33 R HA 0.590 4.930 4.340 -0.000 0.000 0.275 33 R C 0.966 177.275 176.300 0.014 0.000 0.981 33 R CA -0.474 55.634 56.100 0.013 0.000 0.917 33 R CB 1.484 31.791 30.300 0.012 0.000 1.202 33 R HN 0.046 nan 8.270 nan 0.000 0.469 34 K N 1.237 121.645 120.400 0.012 0.000 2.097 34 K HA -0.106 4.214 4.320 -0.000 0.000 0.206 34 K C 0.818 177.426 176.600 0.013 0.000 1.049 34 K CA 1.720 58.015 56.287 0.013 0.000 0.933 34 K CB -0.272 32.234 32.500 0.010 0.000 0.717 34 K HN 0.865 nan 8.250 nan 0.000 0.442 35 G N -0.124 108.683 108.800 0.010 0.000 2.601 35 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.252 35 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.252 35 G C -0.272 174.626 174.900 -0.004 0.000 1.294 35 G CA 0.077 45.182 45.100 0.008 0.000 0.912 35 G HN 0.674 nan 8.290 nan 0.000 0.574 36 V N -3.995 115.909 119.914 -0.017 0.000 3.160 36 V HA 0.904 5.023 4.120 -0.000 0.000 0.310 36 V C -0.239 175.811 176.094 -0.074 0.000 1.181 36 V CA -1.083 61.193 62.300 -0.041 0.000 1.047 36 V CB 1.916 33.705 31.823 -0.057 0.000 1.068 36 V HN 0.961 nan 8.190 nan 0.000 0.441 37 K N 1.710 122.053 120.400 -0.095 0.000 2.159 37 K HA 0.716 5.036 4.320 -0.000 0.000 0.266 37 K C -1.272 175.156 176.600 -0.286 0.000 0.975 37 K CA -0.615 55.574 56.287 -0.164 0.000 0.865 37 K CB 1.663 34.119 32.500 -0.074 0.000 1.087 37 K HN 0.508 nan 8.250 nan 0.000 0.446 38 I N 1.804 122.031 120.570 -0.571 0.000 2.474 38 I HA 0.363 4.533 4.170 -0.000 0.000 0.294 38 I C 0.427 176.015 176.117 -0.881 0.000 1.005 38 I CA -0.557 60.289 61.300 -0.757 0.000 1.113 38 I CB 1.594 38.967 38.000 -1.045 0.000 1.289 38 I HN 0.700 nan 8.210 nan 0.000 0.436 39 G N 5.245 113.752 108.800 -0.489 0.000 2.416 39 G HA2 0.573 4.533 3.960 -0.000 0.000 0.329 39 G HA3 0.573 4.533 3.960 -0.000 0.000 0.329 39 G C -1.417 173.238 174.900 -0.409 0.000 1.173 39 G CA -0.455 44.325 45.100 -0.533 0.000 0.929 39 G HN 0.420 nan 8.290 nan 0.000 0.475 40 L N 1.952 122.958 121.223 -0.361 0.000 2.257 40 L HA 0.751 5.091 4.340 -0.000 0.000 0.290 40 L C -1.311 175.294 176.870 -0.442 0.000 1.044 40 L CA -0.738 54.021 54.840 -0.136 0.000 0.810 40 L CB 0.100 42.255 42.059 0.160 0.000 1.193 40 L HN 0.341 nan 8.230 nan 0.000 0.425 41 F N 3.655 123.381 119.950 -0.373 0.000 2.556 41 F HA 0.569 5.096 4.527 0.001 0.000 0.327 41 F C 0.048 175.559 175.800 -0.482 0.000 1.059 41 F CA -0.759 56.904 58.000 -0.562 0.000 0.953 41 F CB 1.641 39.974 39.000 -1.112 0.000 1.227 41 F HN 0.303 nan 8.300 nan 0.000 0.478 42 K N 1.427 121.756 120.400 -0.118 0.000 2.358 42 K HA 0.173 4.493 4.320 -0.000 0.000 0.260 42 K C -1.297 175.368 176.600 0.108 0.000 0.956 42 K CA -0.716 55.455 56.287 -0.194 0.000 0.834 42 K CB 0.964 33.214 32.500 -0.417 0.000 1.102 42 K HN 0.532 nan 8.250 nan 0.000 0.431 43 D N 6.106 126.675 120.400 0.282 0.000 2.382 43 D HA 0.020 4.660 4.640 -0.000 0.000 0.259 43 D C -1.422 174.915 176.300 0.061 0.000 1.224 43 D CA -1.935 52.202 54.000 0.228 0.000 0.894 43 D CB 1.433 42.301 40.800 0.114 0.000 1.127 43 D HN 0.348 nan 8.370 nan 0.000 0.487 44 P HA -0.113 nan 4.420 nan 0.000 0.219 44 P C 0.891 178.192 177.300 0.002 0.000 1.150 44 P CA 0.937 64.045 63.100 0.014 0.000 0.814 44 P CB 0.662 32.373 31.700 0.019 0.000 0.787 45 E N -0.019 120.181 120.200 -0.000 0.000 2.008 45 E HA -0.100 4.250 4.350 -0.000 0.000 0.191 45 E C 2.164 178.759 176.600 -0.007 0.000 0.986 45 E CA 2.073 58.468 56.400 -0.008 0.000 0.807 45 E CB -0.634 29.055 29.700 -0.018 0.000 0.766 45 E HN 0.329 nan 8.360 nan 0.000 0.450 46 T N -2.612 111.937 114.554 -0.009 0.000 3.023 46 T HA 0.103 4.453 4.350 -0.000 0.000 0.266 46 T C 1.612 176.314 174.700 0.004 0.000 1.093 46 T CA 0.807 62.905 62.100 -0.003 0.000 1.129 46 T CB 0.199 69.064 68.868 -0.005 0.000 0.899 46 T HN 0.390 nan 8.240 nan 0.000 0.491 47 G N 1.289 110.084 108.800 -0.008 0.000 2.162 47 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.260 47 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.260 47 G C -0.001 174.868 174.900 -0.052 0.000 0.976 47 G CA 0.323 45.403 45.100 -0.034 0.000 0.655 47 G HN 0.677 nan 8.290 nan 0.000 0.533 48 K N -0.610 119.794 120.400 0.007 0.000 2.087 48 K HA 0.587 4.907 4.320 -0.000 0.000 0.255 48 K C -0.347 176.321 176.600 0.113 0.000 0.988 48 K CA -0.683 55.658 56.287 0.091 0.000 0.915 48 K CB 0.910 33.487 32.500 0.128 0.000 1.043 48 K HN 0.169 nan 8.250 nan 0.000 0.457 49 Y N 1.134 121.564 120.300 0.216 0.000 2.335 49 Y HA 0.371 4.920 4.550 -0.001 0.000 0.323 49 Y C -0.037 176.083 175.900 0.367 0.000 1.224 49 Y CA -0.361 57.875 58.100 0.226 0.000 1.241 49 Y CB 0.844 39.374 38.460 0.115 0.000 1.235 49 Y HN 0.456 nan 8.280 nan 0.000 0.492 50 F N -1.292 118.841 119.950 0.305 0.000 2.693 50 F HA 0.737 5.265 4.527 0.000 0.000 0.309 50 F C -1.531 174.458 175.800 0.315 0.000 1.129 50 F CA -1.861 56.287 58.000 0.246 0.000 0.948 50 F CB 1.299 40.397 39.000 0.163 0.000 1.315 50 F HN 0.269 nan 8.300 nan 0.000 0.447 51 R N 0.838 121.533 120.500 0.324 0.000 2.540 51 R HA 0.624 4.964 4.340 -0.000 0.000 0.287 51 R C -1.592 174.900 176.300 0.319 0.000 0.980 51 R CA -1.012 55.231 56.100 0.239 0.000 0.966 51 R CB 1.585 31.994 30.300 0.183 0.000 1.106 51 R HN 0.930 nan 8.270 nan 0.000 0.480 52 H N 0.065 119.231 119.070 0.160 0.000 2.996 52 H HA 0.195 4.751 4.556 -0.000 0.000 0.368 52 H C -1.162 174.179 175.328 0.021 0.000 1.185 52 H CA -0.789 55.314 56.048 0.092 0.000 1.160 52 H CB 1.466 31.203 29.762 -0.042 0.000 1.820 52 H HN 0.281 nan 8.280 nan 0.000 0.547 53 K N 3.839 124.146 120.400 -0.154 0.000 2.489 53 K HA 0.108 4.428 4.320 -0.000 0.000 0.278 53 K C -0.760 175.901 176.600 0.100 0.000 1.000 53 K CA 0.081 56.329 56.287 -0.066 0.000 1.012 53 K CB 0.350 32.769 32.500 -0.136 0.000 0.903 53 K HN 0.475 nan 8.250 nan 0.000 0.485 54 L N 5.363 126.580 121.223 -0.012 0.000 2.352 54 L HA 0.420 4.760 4.340 -0.000 0.000 0.269 54 L C -2.009 174.870 176.870 0.015 0.000 1.034 54 L CA -2.605 52.211 54.840 -0.040 0.000 0.806 54 L CB 1.299 43.236 42.059 -0.203 0.000 1.244 54 L HN 0.592 nan 8.230 nan 0.000 0.447 55 P HA 0.021 nan 4.420 nan 0.000 0.269 55 P C -0.239 177.119 177.300 0.097 0.000 1.209 55 P CA -0.189 62.963 63.100 0.088 0.000 0.776 55 P CB 0.520 32.297 31.700 0.127 0.000 0.876 56 D N 1.104 121.542 120.400 0.064 0.000 2.228 56 D HA -0.169 4.471 4.640 -0.000 0.000 0.203 56 D C 0.929 177.270 176.300 0.068 0.000 0.988 56 D CA 1.475 55.507 54.000 0.053 0.000 0.864 56 D CB -0.289 40.531 40.800 0.033 0.000 0.928 56 D HN 0.555 nan 8.370 nan 0.000 0.469 57 D N -1.308 119.140 120.400 0.079 0.000 2.340 57 D HA -0.116 4.524 4.640 -0.000 0.000 0.217 57 D C 0.210 176.552 176.300 0.071 0.000 1.081 57 D CA -0.551 53.484 54.000 0.059 0.000 0.842 57 D CB -0.978 39.842 40.800 0.034 0.000 0.934 57 D HN 0.132 nan 8.370 nan 0.000 0.511 58 Y N 2.180 122.484 120.300 0.007 0.000 2.544 58 Y HA 0.265 4.815 4.550 -0.000 0.000 0.330 58 Y C -2.179 173.723 175.900 0.003 0.000 1.136 58 Y CA -2.027 56.078 58.100 0.008 0.000 1.417 58 Y CB 0.666 39.133 38.460 0.011 0.000 1.229 58 Y HN -0.119 nan 8.280 nan 0.000 0.532 59 P HA 0.087 nan 4.420 nan 0.000 0.276 59 P C -0.609 176.719 177.300 0.046 0.000 1.235 59 P CA -0.034 63.010 63.100 -0.093 0.000 0.772 59 P CB 0.611 32.200 31.700 -0.185 0.000 0.871 60 I N 0.000 120.617 120.570 0.078 0.000 2.984 60 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 60 I CA 0.000 61.364 61.300 0.108 0.000 1.566 60 I CB 0.000 38.063 38.000 0.106 0.000 1.214 60 I HN 0.000 nan 8.210 nan 0.000 0.494