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 1zuy_1_A DATA FIRST_RESID 2 DATA SEQUENCE PMFEAAYDFP GSGSPSELPL KKGDVIYITR EEPSGWSLGK LLDGSKEGWV DATA SEQUENCE PTAYMKPH 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 176.808 177.300 -0.819 0.000 1.155 2 P CA 0.000 62.735 63.100 -0.608 0.000 0.800 2 P CB 0.000 31.395 31.700 -0.509 0.000 0.726 3 M N 1.059 120.359 119.600 -0.501 0.000 2.144 3 M HA 0.578 5.060 4.480 0.003 0.000 0.356 3 M C -1.386 174.637 176.300 -0.462 0.000 1.217 3 M CA -0.133 55.019 55.300 -0.247 0.000 1.087 3 M CB 0.244 32.863 32.600 0.033 0.000 1.609 3 M HN 0.323 nan 8.290 nan 0.000 0.467 4 F N 1.422 121.372 119.950 0.000 0.000 2.691 4 F HA 0.536 5.064 4.527 0.003 0.000 0.334 4 F C -0.250 175.573 175.800 0.038 0.000 1.107 4 F CA -0.775 57.245 58.000 0.033 0.000 0.991 4 F CB 1.465 40.472 39.000 0.011 0.000 1.400 4 F HN 0.443 nan 8.300 nan 0.000 0.503 5 E N 0.650 121.036 120.200 0.310 0.000 2.238 5 E HA 0.692 5.044 4.350 0.003 0.000 0.267 5 E C -1.386 175.313 176.600 0.165 0.000 0.887 5 E CA -1.105 55.411 56.400 0.194 0.000 0.769 5 E CB 1.948 31.803 29.700 0.259 0.000 1.187 5 E HN 0.725 nan 8.360 nan 0.000 0.416 6 A N 2.778 125.674 122.820 0.126 0.000 2.451 6 A HA 0.435 4.757 4.320 0.003 0.000 0.266 6 A C 0.670 178.290 177.584 0.059 0.000 1.119 6 A CA 0.581 52.690 52.037 0.120 0.000 0.786 6 A CB 0.533 19.613 19.000 0.135 0.000 1.061 6 A HN 0.726 nan 8.150 nan 0.000 0.503 7 A N 2.734 125.584 122.820 0.050 0.000 2.132 7 A HA 0.459 4.781 4.320 0.003 0.000 0.213 7 A C 0.109 177.414 177.584 -0.465 0.000 1.154 7 A CA 0.804 52.761 52.037 -0.133 0.000 0.753 7 A CB 0.009 18.982 19.000 -0.046 0.000 0.826 7 A HN 0.780 nan 8.150 nan 0.000 0.469 8 Y N -1.026 119.063 120.300 -0.352 0.000 2.597 8 Y HA 0.392 4.944 4.550 0.004 0.000 0.340 8 Y C -0.947 174.787 175.900 -0.277 0.000 1.097 8 Y CA -1.978 55.835 58.100 -0.478 0.000 1.037 8 Y CB 0.861 38.614 38.460 -1.177 0.000 1.305 8 Y HN -0.033 nan 8.280 nan 0.000 0.463 9 D N 1.427 121.848 120.400 0.034 0.000 2.414 9 D HA 0.099 4.742 4.640 0.003 0.000 0.242 9 D C -1.026 175.455 176.300 0.301 0.000 1.129 9 D CA 0.574 54.654 54.000 0.134 0.000 0.885 9 D CB 0.636 41.493 40.800 0.096 0.000 1.198 9 D HN 0.359 nan 8.370 nan 0.000 0.437 10 F N 4.132 124.200 119.950 0.197 0.000 2.564 10 F HA 0.309 4.838 4.527 0.004 0.000 0.368 10 F C -2.037 173.868 175.800 0.175 0.000 1.127 10 F CA -2.502 55.660 58.000 0.271 0.000 1.170 10 F CB 1.529 40.733 39.000 0.340 0.000 1.397 10 F HN 0.068 nan 8.300 nan 0.000 0.493 11 P HA 0.123 nan 4.420 nan 0.000 0.219 11 P C 0.837 177.841 177.300 -0.494 0.000 1.150 11 P CA 1.619 64.572 63.100 -0.245 0.000 0.814 11 P CB 0.008 31.651 31.700 -0.094 0.000 0.787 12 G N -0.015 108.265 108.800 -0.866 0.000 2.750 12 G HA2 -0.193 3.769 3.960 0.003 0.000 0.228 12 G HA3 -0.193 3.769 3.960 0.003 0.000 0.228 12 G C 0.729 175.503 174.900 -0.210 0.000 1.367 12 G CA 0.280 44.962 45.100 -0.698 0.000 0.871 12 G HN 0.386 nan 8.290 nan 0.000 0.560 13 S N -1.531 114.116 115.700 -0.088 0.000 2.523 13 S HA 0.482 4.954 4.470 0.003 0.000 0.217 13 S C 2.060 176.644 174.600 -0.027 0.000 0.996 13 S CA 1.195 59.382 58.200 -0.022 0.000 0.921 13 S CB 0.875 64.091 63.200 0.026 0.000 0.829 13 S HN 2.906 nan 8.310 nan 0.000 0.495 14 G N 1.294 110.069 108.800 -0.041 0.000 2.194 14 G HA2 -0.261 3.701 3.960 0.003 0.000 0.236 14 G HA3 -0.261 3.701 3.960 0.003 0.000 0.236 14 G C 0.157 175.048 174.900 -0.014 0.000 0.987 14 G CA 0.081 45.165 45.100 -0.026 0.000 0.635 14 G HN 0.950 nan 8.290 nan 0.000 0.520 15 S N 1.808 117.502 115.700 -0.011 0.000 2.552 15 S HA 0.378 4.850 4.470 0.003 0.000 0.289 15 S C 0.103 174.707 174.600 0.006 0.000 1.304 15 S CA 0.055 58.248 58.200 -0.011 0.000 1.063 15 S CB 1.111 64.295 63.200 -0.026 0.000 0.848 15 S HN 0.229 nan 8.310 nan 0.000 0.499 16 P HA -0.033 nan 4.420 nan 0.000 0.230 16 P C 0.951 178.281 177.300 0.051 0.000 1.158 16 P CA 0.787 63.901 63.100 0.024 0.000 0.769 16 P CB -0.197 31.512 31.700 0.015 0.000 0.807 17 S N -2.223 113.507 115.700 0.050 0.000 2.575 17 S HA 0.106 4.578 4.470 0.003 0.000 0.215 17 S C 0.620 175.340 174.600 0.200 0.000 0.966 17 S CA -0.336 57.937 58.200 0.122 0.000 0.911 17 S CB -0.473 62.750 63.200 0.037 0.000 0.780 17 S HN 0.138 nan 8.310 nan 0.000 0.514 18 E N 0.747 121.038 120.200 0.151 0.000 2.242 18 E HA 0.471 4.823 4.350 0.003 0.000 0.275 18 E C -1.369 175.383 176.600 0.254 0.000 1.002 18 E CA -0.776 55.789 56.400 0.275 0.000 0.841 18 E CB 1.398 31.260 29.700 0.270 0.000 1.109 18 E HN 0.181 nan 8.360 nan 0.000 0.394 19 L N 4.838 126.276 121.223 0.357 0.000 2.283 19 L HA 0.378 4.720 4.340 0.003 0.000 0.281 19 L C -2.625 174.451 176.870 0.343 0.000 1.033 19 L CA -2.104 52.893 54.840 0.263 0.000 0.848 19 L CB 0.664 42.847 42.059 0.206 0.000 1.226 19 L HN 0.260 nan 8.230 nan 0.000 0.429 20 P HA 0.219 nan 4.420 nan 0.000 0.269 20 P C -1.103 176.318 177.300 0.200 0.000 1.209 20 P CA 0.194 63.352 63.100 0.096 0.000 0.776 20 P CB 0.616 32.306 31.700 -0.017 0.000 0.876 21 L N 2.231 123.614 121.223 0.266 0.000 2.388 21 L HA 0.538 4.880 4.340 0.003 0.000 0.264 21 L C 0.160 177.135 176.870 0.175 0.000 0.998 21 L CA -1.095 53.888 54.840 0.238 0.000 0.817 21 L CB 1.983 44.233 42.059 0.318 0.000 1.338 21 L HN 0.114 nan 8.230 nan 0.000 0.414 22 K N 1.531 122.004 120.400 0.121 0.000 2.156 22 K HA 0.330 4.652 4.320 0.003 0.000 0.254 22 K C -0.613 176.034 176.600 0.078 0.000 0.950 22 K CA -0.888 55.451 56.287 0.087 0.000 0.849 22 K CB 2.046 34.580 32.500 0.057 0.000 1.100 22 K HN 0.430 nan 8.250 nan 0.000 0.434 23 K N 0.213 120.642 120.400 0.048 0.000 2.530 23 K HA -0.051 4.271 4.320 0.003 0.000 0.280 23 K C 0.803 177.417 176.600 0.023 0.000 1.004 23 K CA 1.637 57.931 56.287 0.012 0.000 1.071 23 K CB -0.111 32.364 32.500 -0.043 0.000 0.876 23 K HN 0.798 nan 8.250 nan 0.000 0.487 24 G N 3.029 111.849 108.800 0.034 0.000 2.234 24 G HA2 -0.222 3.741 3.960 0.003 0.000 0.235 24 G HA3 -0.222 3.741 3.960 0.003 0.000 0.235 24 G C -0.378 174.557 174.900 0.058 0.000 0.997 24 G CA 0.114 45.247 45.100 0.055 0.000 0.623 24 G HN 0.731 nan 8.290 nan 0.000 0.514 25 D N 0.799 121.232 120.400 0.055 0.000 2.488 25 D HA 0.396 5.038 4.640 0.003 0.000 0.238 25 D C 0.665 176.980 176.300 0.025 0.000 1.138 25 D CA 0.289 54.315 54.000 0.044 0.000 0.873 25 D CB 1.552 42.394 40.800 0.070 0.000 1.183 25 D HN 0.228 nan 8.370 nan 0.000 0.458 26 V N 4.157 124.051 119.914 -0.034 0.000 2.439 26 V HA 0.408 4.530 4.120 0.003 0.000 0.282 26 V C 0.435 176.530 176.094 0.002 0.000 1.039 26 V CA -0.628 61.617 62.300 -0.092 0.000 0.913 26 V CB 1.361 33.022 31.823 -0.270 0.000 0.983 26 V HN 0.403 nan 8.190 nan 0.000 0.460 27 I N 4.337 124.943 120.570 0.060 0.000 2.619 27 I HA 0.497 4.669 4.170 0.003 0.000 0.292 27 I C -1.740 174.471 176.117 0.155 0.000 1.100 27 I CA -0.901 60.465 61.300 0.110 0.000 1.043 27 I CB 2.221 40.293 38.000 0.119 0.000 1.239 27 I HN 0.672 nan 8.210 nan 0.000 0.420 28 Y N 8.163 128.486 120.300 0.038 0.000 2.367 28 Y HA 0.473 5.025 4.550 0.003 0.000 0.342 28 Y C -0.551 175.382 175.900 0.055 0.000 0.979 28 Y CA -0.643 57.477 58.100 0.033 0.000 1.161 28 Y CB 0.701 39.157 38.460 -0.007 0.000 1.155 28 Y HN 0.300 nan 8.280 nan 0.000 0.503 29 I N 6.258 126.634 120.570 -0.323 0.000 2.342 29 I HA 0.089 4.261 4.170 0.003 0.000 0.291 29 I C 1.207 177.133 176.117 -0.320 0.000 1.010 29 I CA 0.004 61.194 61.300 -0.184 0.000 1.308 29 I CB 1.220 39.245 38.000 0.042 0.000 1.400 29 I HN 0.793 nan 8.210 nan 0.000 0.488 30 T N 4.002 118.485 114.554 -0.119 0.000 3.015 30 T HA 0.291 4.643 4.350 0.003 0.000 0.250 30 T C 0.805 175.483 174.700 -0.036 0.000 1.057 30 T CA -0.017 62.064 62.100 -0.031 0.000 1.066 30 T CB 0.454 69.348 68.868 0.044 0.000 0.959 30 T HN 0.536 nan 8.240 nan 0.000 0.488 31 R N 0.501 120.957 120.500 -0.073 0.000 2.626 31 R HA 0.613 4.955 4.340 0.003 0.000 0.274 31 R C -1.587 174.742 176.300 0.049 0.000 1.031 31 R CA -0.638 55.460 56.100 -0.004 0.000 0.898 31 R CB 2.329 32.630 30.300 0.001 0.000 1.222 31 R HN 0.307 nan 8.270 nan 0.000 0.455 32 E N 2.353 122.619 120.200 0.109 0.000 2.218 32 E HA 0.196 4.548 4.350 0.003 0.000 0.263 32 E C -1.007 175.693 176.600 0.167 0.000 0.879 32 E CA -0.576 55.909 56.400 0.141 0.000 0.762 32 E CB 1.415 31.152 29.700 0.062 0.000 1.166 32 E HN 0.351 nan 8.360 nan 0.000 0.415 33 E N 3.951 124.287 120.200 0.227 0.000 2.221 33 E HA 0.237 4.589 4.350 0.003 0.000 0.268 33 E C -1.993 174.657 176.600 0.083 0.000 0.933 33 E CA -2.307 54.185 56.400 0.154 0.000 0.809 33 E CB 1.542 31.337 29.700 0.157 0.000 1.190 33 E HN 0.398 nan 8.360 nan 0.000 0.406 34 P HA -0.138 nan 4.420 nan 0.000 0.223 34 P C 1.174 178.476 177.300 0.004 0.000 1.144 34 P CA 1.125 64.234 63.100 0.015 0.000 0.783 34 P CB 0.161 31.867 31.700 0.010 0.000 0.771 35 S N -1.463 114.253 115.700 0.028 0.000 2.465 35 S HA 0.013 4.485 4.470 0.003 0.000 0.241 35 S C 1.756 176.354 174.600 -0.002 0.000 1.000 35 S CA 1.083 59.314 58.200 0.052 0.000 0.964 35 S CB -1.417 61.859 63.200 0.127 0.000 0.763 35 S HN 0.316 nan 8.310 nan 0.000 0.512 36 G N -0.871 107.895 108.800 -0.057 0.000 2.179 36 G HA2 -0.198 3.764 3.960 0.003 0.000 0.220 36 G HA3 -0.198 3.764 3.960 0.003 0.000 0.220 36 G C -0.320 174.351 174.900 -0.382 0.000 0.990 36 G CA -0.262 44.689 45.100 -0.249 0.000 0.646 36 G HN 0.488 nan 8.290 nan 0.000 0.517 37 W N 0.743 122.002 121.300 -0.069 0.000 2.627 37 W HA 0.759 5.421 4.660 0.002 0.000 0.339 37 W C 0.282 176.949 176.519 0.245 0.000 1.058 37 W CA -0.655 56.709 57.345 0.033 0.000 1.223 37 W CB 2.068 31.513 29.460 -0.025 0.000 1.389 37 W HN 0.119 nan 8.180 nan 0.000 0.541 38 S N 2.161 118.168 115.700 0.511 0.000 2.526 38 S HA 0.571 5.044 4.470 0.003 0.000 0.293 38 S C -1.561 173.094 174.600 0.091 0.000 1.092 38 S CA -0.691 57.674 58.200 0.275 0.000 0.980 38 S CB 1.363 64.577 63.200 0.023 0.000 1.048 38 S HN 0.357 nan 8.310 nan 0.000 0.483 39 L N 3.040 124.015 121.223 -0.412 0.000 2.295 39 L HA 0.895 5.237 4.340 0.003 0.000 0.285 39 L C 0.246 176.898 176.870 -0.363 0.000 1.035 39 L CA 0.548 54.872 54.840 -0.860 0.000 0.806 39 L CB 0.618 41.815 42.059 -1.438 0.000 1.214 39 L HN 0.806 nan 8.230 nan 0.000 0.426 40 G N 3.631 112.288 108.800 -0.238 0.000 2.634 40 G HA2 0.444 4.406 3.960 0.003 0.000 0.309 40 G HA3 0.444 4.406 3.960 0.003 0.000 0.309 40 G C -1.828 173.057 174.900 -0.025 0.000 1.299 40 G CA -0.721 44.331 45.100 -0.080 0.000 0.798 40 G HN 0.562 nan 8.290 nan 0.000 0.490 41 K N 0.037 120.467 120.400 0.049 0.000 2.525 41 K HA 0.487 4.810 4.320 0.003 0.000 0.254 41 K C -0.459 176.187 176.600 0.077 0.000 0.934 41 K CA -0.674 55.644 56.287 0.053 0.000 0.802 41 K CB 2.023 34.551 32.500 0.046 0.000 1.295 41 K HN 0.425 nan 8.250 nan 0.000 0.433 42 L N 4.687 125.947 121.223 0.061 0.000 2.483 42 L HA 0.033 4.375 4.340 0.003 0.000 0.275 42 L C 1.993 178.886 176.870 0.039 0.000 1.220 42 L CA -0.106 54.767 54.840 0.054 0.000 0.833 42 L CB 0.234 42.322 42.059 0.048 0.000 1.102 42 L HN 0.753 nan 8.230 nan 0.000 0.490 43 L N 1.076 122.314 121.223 0.024 0.000 2.051 43 L HA -0.307 4.035 4.340 0.003 0.000 0.214 43 L C 2.203 179.073 176.870 0.000 0.000 1.076 43 L CA 2.059 56.901 54.840 0.004 0.000 0.758 43 L CB -0.369 41.678 42.059 -0.019 0.000 0.890 43 L HN 0.939 nan 8.230 nan 0.000 0.433 44 D N 0.080 120.484 120.400 0.006 0.000 2.177 44 D HA -0.227 4.415 4.640 0.003 0.000 0.189 44 D C 1.279 177.581 176.300 0.004 0.000 1.002 44 D CA 1.948 55.952 54.000 0.006 0.000 0.845 44 D CB -0.341 40.466 40.800 0.012 0.000 0.960 44 D HN 0.404 nan 8.370 nan 0.000 0.447 45 G N -1.175 107.631 108.800 0.010 0.000 2.255 45 G HA2 -0.196 3.766 3.960 0.003 0.000 0.239 45 G HA3 -0.196 3.766 3.960 0.003 0.000 0.239 45 G C 0.650 175.553 174.900 0.004 0.000 1.083 45 G CA 1.065 46.169 45.100 0.007 0.000 0.826 45 G HN 0.777 nan 8.290 nan 0.000 0.493 46 S N -0.663 115.043 115.700 0.010 0.000 2.500 46 S HA 0.428 4.900 4.470 0.003 0.000 0.174 46 S C 0.819 175.426 174.600 0.011 0.000 0.857 46 S CA 0.346 58.551 58.200 0.008 0.000 0.905 46 S CB 0.231 63.437 63.200 0.010 0.000 0.819 46 S HN 0.307 nan 8.310 nan 0.000 0.557 47 K N 3.630 124.041 120.400 0.017 0.000 2.368 47 K HA 0.272 4.594 4.320 0.003 0.000 0.282 47 K C 0.067 176.677 176.600 0.016 0.000 1.035 47 K CA 0.124 56.422 56.287 0.019 0.000 0.973 47 K CB 0.532 33.049 32.500 0.028 0.000 0.957 47 K HN 0.797 nan 8.250 nan 0.000 0.474 48 E N 0.977 121.177 120.200 -0.000 0.000 2.242 48 E HA 0.665 5.017 4.350 0.003 0.000 0.275 48 E C -0.040 176.539 176.600 -0.035 0.000 1.002 48 E CA -0.963 55.419 56.400 -0.030 0.000 0.841 48 E CB 1.362 31.025 29.700 -0.062 0.000 1.109 48 E HN 0.580 nan 8.360 nan 0.000 0.394 49 G N 1.594 110.350 108.800 -0.073 0.000 2.430 49 G HA2 0.295 4.257 3.960 0.003 0.000 0.300 49 G HA3 0.295 4.257 3.960 0.003 0.000 0.300 49 G C -2.052 172.797 174.900 -0.084 0.000 1.330 49 G CA -1.210 43.864 45.100 -0.044 0.000 0.813 49 G HN 0.500 nan 8.290 nan 0.000 0.487 50 W N 0.153 121.507 121.300 0.089 0.000 2.449 50 W HA 0.629 5.291 4.660 0.002 0.000 0.331 50 W C 0.391 177.076 176.519 0.277 0.000 1.119 50 W CA -0.410 57.011 57.345 0.127 0.000 1.240 50 W CB 1.968 31.402 29.460 -0.043 0.000 1.251 50 W HN 0.517 nan 8.180 nan 0.000 0.576 51 V N 0.350 120.562 119.914 0.497 0.000 3.130 51 V HA 0.693 4.815 4.120 0.003 0.000 0.310 51 V C -2.887 173.115 176.094 -0.153 0.000 1.158 51 V CA -3.597 58.746 62.300 0.073 0.000 1.029 51 V CB 1.816 33.642 31.823 0.005 0.000 1.057 51 V HN 0.283 nan 8.190 nan 0.000 0.436 52 P HA 0.279 nan 4.420 nan 0.000 0.271 52 P C 0.807 177.775 177.300 -0.553 0.000 1.226 52 P CA 0.267 62.764 63.100 -1.005 0.000 0.765 52 P CB 0.778 31.592 31.700 -1.477 0.000 0.835 53 T N 2.397 116.691 114.554 -0.433 0.000 2.759 53 T HA -0.206 4.146 4.350 0.003 0.000 0.269 53 T C 1.827 176.359 174.700 -0.279 0.000 1.042 53 T CA 1.846 63.765 62.100 -0.301 0.000 1.140 53 T CB -0.547 68.187 68.868 -0.224 0.000 0.864 53 T HN 0.439 nan 8.240 nan 0.000 0.455 54 A N 0.691 123.316 122.820 -0.325 0.000 2.032 54 A HA -0.136 4.186 4.320 0.003 0.000 0.221 54 A C 1.702 179.326 177.584 0.066 0.000 1.165 54 A CA 1.320 53.245 52.037 -0.187 0.000 0.645 54 A CB -0.771 18.049 19.000 -0.301 0.000 0.807 54 A HN 0.557 nan 8.150 nan 0.000 0.453 55 Y N -1.123 119.051 120.300 -0.209 0.000 2.466 55 Y HA 0.246 4.798 4.550 0.004 0.000 0.272 55 Y C 0.711 176.602 175.900 -0.015 0.000 1.169 55 Y CA -0.637 57.446 58.100 -0.028 0.000 1.285 55 Y CB -0.254 38.170 38.460 -0.060 0.000 1.078 55 Y HN 0.178 nan 8.280 nan 0.000 0.523 56 M N 1.961 121.550 119.600 -0.018 0.000 2.146 56 M HA 0.233 4.715 4.480 0.003 0.000 0.357 56 M C 0.113 176.364 176.300 -0.082 0.000 1.261 56 M CA -0.027 55.157 55.300 -0.192 0.000 1.106 56 M CB 0.735 32.885 32.600 -0.749 0.000 1.612 56 M HN 0.178 nan 8.290 nan 0.000 0.470 57 K N 3.026 123.497 120.400 0.119 0.000 2.443 57 K HA 0.819 5.142 4.320 0.003 0.000 0.251 57 K C -3.086 173.737 176.600 0.373 0.000 0.972 57 K CA -1.978 54.432 56.287 0.205 0.000 0.833 57 K CB 1.316 33.889 32.500 0.121 0.000 1.317 57 K HN 0.152 nan 8.250 nan 0.000 0.441 58 P HA -0.041 nan 4.420 nan 0.000 0.264 58 P C -1.073 176.330 177.300 0.172 0.000 1.183 58 P CA 0.251 63.470 63.100 0.198 0.000 0.763 58 P CB 0.278 32.042 31.700 0.106 0.000 0.807 59 H N 0.000 119.099 119.070 0.049 0.000 2.539 59 H HA 0.000 4.558 4.556 0.003 0.000 0.296 59 H CA 0.000 56.069 56.048 0.036 0.000 1.023 59 H CB 0.000 29.783 29.762 0.036 0.000 1.292 59 H HN 0.000 nan 8.280 nan 0.000 0.496