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 3nau_1_A DATA FIRST_RESID 446 DATA SEQUENCE KTKEQIAHLK ASFLQSQFPD DAEVYRLIEV TGLARSEIKK WFSDHRYRCQ DATA SEQUENCE RGIVHI 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 446 K HA 0.000 nan 4.320 nan 0.000 0.191 446 K C 0.000 176.603 176.600 0.004 0.000 0.988 446 K CA 0.000 56.290 56.287 0.004 0.000 0.838 446 K CB 0.000 32.502 32.500 0.003 0.000 1.064 447 T N 0.896 115.457 114.554 0.011 0.000 2.868 447 T HA 0.130 4.497 4.350 0.027 0.000 0.292 447 T C 1.140 175.843 174.700 0.005 0.000 1.028 447 T CA 0.031 62.136 62.100 0.009 0.000 1.059 447 T CB 0.636 69.514 68.868 0.017 0.000 0.991 447 T HN 0.482 nan 8.240 nan 0.000 0.531 448 K N 1.412 121.810 120.400 -0.004 0.000 2.103 448 K HA -0.157 4.179 4.320 0.027 0.000 0.207 448 K C 2.077 178.661 176.600 -0.026 0.000 1.048 448 K CA 1.667 57.945 56.287 -0.015 0.000 0.930 448 K CB -0.057 32.433 32.500 -0.018 0.000 0.716 448 K HN 0.738 nan 8.250 nan 0.000 0.444 449 E N 1.590 121.780 120.200 -0.017 0.000 2.023 449 E HA -0.262 4.104 4.350 0.027 0.000 0.196 449 E C 2.231 178.828 176.600 -0.005 0.000 1.003 449 E CA 1.684 58.063 56.400 -0.035 0.000 0.809 449 E CB 0.019 29.733 29.700 0.022 0.000 0.755 449 E HN 0.379 nan 8.360 nan 0.000 0.449 450 Q N 0.256 120.109 119.800 0.090 0.000 2.170 450 Q HA -0.164 4.192 4.340 0.027 0.000 0.203 450 Q C 2.281 178.338 176.000 0.094 0.000 0.976 450 Q CA 1.430 57.327 55.803 0.156 0.000 0.858 450 Q CB -0.389 28.413 28.738 0.107 0.000 0.907 450 Q HN 0.418 nan 8.270 nan 0.000 0.433 451 I N 1.571 122.160 120.570 0.032 0.000 2.286 451 I HA -0.232 3.954 4.170 0.027 0.000 0.248 451 I C 2.572 178.687 176.117 -0.004 0.000 1.115 451 I CA 0.919 62.225 61.300 0.010 0.000 1.392 451 I CB -0.463 37.531 38.000 -0.010 0.000 1.065 451 I HN 0.310 nan 8.210 nan 0.000 0.418 452 A N 0.288 123.075 122.820 -0.054 0.000 1.902 452 A HA -0.244 4.093 4.320 0.027 0.000 0.217 452 A C 2.169 179.698 177.584 -0.091 0.000 1.181 452 A CA 1.553 53.527 52.037 -0.106 0.000 0.623 452 A CB -0.860 18.020 19.000 -0.200 0.000 0.818 452 A HN 0.410 nan 8.150 nan 0.000 0.443 453 H N -0.242 118.847 119.070 0.032 0.000 2.389 453 H HA -0.023 4.550 4.556 0.029 0.000 0.299 453 H C 2.076 177.439 175.328 0.058 0.000 1.081 453 H CA 1.625 57.697 56.048 0.041 0.000 1.345 453 H CB -0.321 29.460 29.762 0.032 0.000 1.393 453 H HN 0.445 nan 8.280 nan 0.000 0.520 454 L N 0.483 121.806 121.223 0.166 0.000 2.056 454 L HA -0.155 4.201 4.340 0.027 0.000 0.207 454 L C 2.584 179.543 176.870 0.147 0.000 1.078 454 L CA 1.192 56.109 54.840 0.129 0.000 0.749 454 L CB -0.247 41.854 42.059 0.069 0.000 0.901 454 L HN 0.128 nan 8.230 nan 0.000 0.433 455 K N 0.190 120.655 120.400 0.108 0.000 2.002 455 K HA -0.136 4.201 4.320 0.027 0.000 0.209 455 K C 2.302 179.029 176.600 0.211 0.000 1.048 455 K CA 1.299 57.672 56.287 0.143 0.000 0.930 455 K CB -0.379 32.170 32.500 0.082 0.000 0.714 455 K HN 0.257 nan 8.250 nan 0.000 0.438 456 A N 1.287 124.197 122.820 0.151 0.000 1.881 456 A HA -0.305 4.032 4.320 0.027 0.000 0.219 456 A C 2.296 179.988 177.584 0.180 0.000 1.215 456 A CA 2.563 54.689 52.037 0.148 0.000 0.648 456 A CB -1.133 17.935 19.000 0.114 0.000 0.832 456 A HN 0.331 nan 8.150 nan 0.000 0.455 457 S N -1.925 113.885 115.700 0.183 0.000 2.356 457 S HA -0.171 4.316 4.470 0.027 0.000 0.223 457 S C 1.768 176.484 174.600 0.194 0.000 1.032 457 S CA 1.677 59.978 58.200 0.169 0.000 1.005 457 S CB -0.527 62.766 63.200 0.154 0.000 0.867 457 S HN 0.566 nan 8.310 nan 0.000 0.449 458 F N 1.729 121.731 119.950 0.086 0.000 2.126 458 F HA 0.040 4.584 4.527 0.028 0.000 0.299 458 F C 1.702 177.561 175.800 0.099 0.000 1.096 458 F CA 1.468 59.516 58.000 0.079 0.000 1.255 458 F CB -0.134 38.906 39.000 0.067 0.000 0.997 458 F HN 0.192 nan 8.300 nan 0.000 0.479 459 L N -0.339 121.046 121.223 0.269 0.000 2.558 459 L HA -0.059 4.298 4.340 0.027 0.000 0.225 459 L C 2.155 179.164 176.870 0.232 0.000 1.128 459 L CA 0.206 55.188 54.840 0.237 0.000 0.868 459 L CB -0.671 41.630 42.059 0.402 0.000 1.006 459 L HN 0.211 nan 8.230 nan 0.000 0.454 460 Q N 0.556 120.467 119.800 0.184 0.000 2.028 460 Q HA -0.286 4.070 4.340 0.027 0.000 0.213 460 Q C 2.170 178.282 176.000 0.186 0.000 1.017 460 Q CA 2.455 58.370 55.803 0.188 0.000 0.875 460 Q CB -0.365 28.440 28.738 0.112 0.000 0.962 460 Q HN 0.586 nan 8.270 nan 0.000 0.413 461 S N -0.168 115.588 115.700 0.094 0.000 2.607 461 S HA -0.033 4.453 4.470 0.027 0.000 0.224 461 S C 1.311 176.008 174.600 0.162 0.000 0.969 461 S CA 0.308 58.569 58.200 0.102 0.000 0.927 461 S CB 0.072 63.307 63.200 0.058 0.000 0.772 461 S HN 0.308 nan 8.310 nan 0.000 0.533 462 Q N -0.109 119.727 119.800 0.061 0.000 2.425 462 Q HA 0.213 4.569 4.340 0.027 0.000 0.204 462 Q C -0.687 175.124 176.000 -0.315 0.000 0.933 462 Q CA 0.429 56.201 55.803 -0.053 0.000 0.939 462 Q CB -0.014 28.531 28.738 -0.321 0.000 1.044 462 Q HN 0.708 nan 8.270 nan 0.000 0.513 463 F N 2.119 122.161 119.950 0.154 0.000 2.449 463 F HA 0.311 4.852 4.527 0.023 0.000 0.329 463 F C -2.074 173.703 175.800 -0.038 0.000 1.245 463 F CA -2.466 55.564 58.000 0.050 0.000 1.193 463 F CB 0.793 39.827 39.000 0.055 0.000 1.425 463 F HN -0.123 nan 8.300 nan 0.000 0.544 464 P HA 0.044 nan 4.420 nan 0.000 0.267 464 P C -0.329 176.935 177.300 -0.060 0.000 1.205 464 P CA -0.143 62.884 63.100 -0.122 0.000 0.765 464 P CB 0.828 32.302 31.700 -0.376 0.000 0.828 465 D N 1.611 122.003 120.400 -0.013 0.000 2.371 465 D HA -0.047 4.610 4.640 0.027 0.000 0.242 465 D C 0.591 176.880 176.300 -0.019 0.000 1.218 465 D CA -0.334 53.663 54.000 -0.005 0.000 0.945 465 D CB 0.171 40.976 40.800 0.008 0.000 1.137 465 D HN 0.300 nan 8.370 nan 0.000 0.464 466 D N -0.669 119.726 120.400 -0.008 0.000 2.371 466 D HA -0.023 4.634 4.640 0.027 0.000 0.221 466 D C 1.636 177.954 176.300 0.030 0.000 0.986 466 D CA 0.825 54.825 54.000 0.001 0.000 0.899 466 D CB -0.474 40.325 40.800 -0.000 0.000 0.902 466 D HN 0.423 nan 8.370 nan 0.000 0.530 467 A N 0.628 123.461 122.820 0.022 0.000 1.929 467 A HA -0.151 4.186 4.320 0.027 0.000 0.216 467 A C 2.189 179.828 177.584 0.092 0.000 1.176 467 A CA 1.486 53.557 52.037 0.056 0.000 0.628 467 A CB -0.570 18.444 19.000 0.024 0.000 0.816 467 A HN 0.207 nan 8.150 nan 0.000 0.444 468 E N 0.010 120.229 120.200 0.032 0.000 2.107 468 E HA -0.088 4.278 4.350 0.027 0.000 0.191 468 E C 1.744 178.329 176.600 -0.025 0.000 0.982 468 E CA 1.452 57.853 56.400 0.002 0.000 0.809 468 E CB -0.354 29.329 29.700 -0.028 0.000 0.756 468 E HN 0.231 nan 8.360 nan 0.000 0.459 469 V N 0.508 120.400 119.914 -0.037 0.000 2.427 469 V HA -0.226 3.910 4.120 0.027 0.000 0.248 469 V C 2.104 178.203 176.094 0.007 0.000 1.051 469 V CA 1.975 64.242 62.300 -0.056 0.000 1.048 469 V CB -0.768 31.020 31.823 -0.059 0.000 0.666 469 V HN 0.408 nan 8.190 nan 0.000 0.456 470 Y N 1.200 121.467 120.300 -0.054 0.000 2.145 470 Y HA -0.266 4.300 4.550 0.027 0.000 0.286 470 Y C 2.860 178.737 175.900 -0.038 0.000 1.145 470 Y CA 2.244 60.320 58.100 -0.039 0.000 1.148 470 Y CB -0.202 38.239 38.460 -0.031 0.000 0.981 470 Y HN 0.022 nan 8.280 nan 0.000 0.507 471 R N 0.408 120.875 120.500 -0.055 0.000 2.103 471 R HA -0.206 4.151 4.340 0.027 0.000 0.242 471 R C 2.158 178.358 176.300 -0.166 0.000 1.142 471 R CA 2.018 58.040 56.100 -0.130 0.000 0.960 471 R CB -0.540 29.752 30.300 -0.014 0.000 0.858 471 R HN 0.495 nan 8.270 nan 0.000 0.439 472 L N 0.296 121.445 121.223 -0.122 0.000 2.027 472 L HA -0.179 4.177 4.340 0.027 0.000 0.206 472 L C 2.507 179.290 176.870 -0.146 0.000 1.074 472 L CA 1.145 55.914 54.840 -0.119 0.000 0.745 472 L CB -0.348 41.657 42.059 -0.090 0.000 0.898 472 L HN 0.233 nan 8.230 nan 0.000 0.433 473 I N 0.316 120.790 120.570 -0.161 0.000 2.151 473 I HA -0.350 3.837 4.170 0.027 0.000 0.243 473 I C 2.639 178.637 176.117 -0.198 0.000 1.080 473 I CA 2.036 63.240 61.300 -0.160 0.000 1.339 473 I CB -0.385 37.528 38.000 -0.145 0.000 1.039 473 I HN 0.439 nan 8.210 nan 0.000 0.409 474 E N 0.951 120.968 120.200 -0.305 0.000 2.274 474 E HA -0.142 4.224 4.350 0.027 0.000 0.194 474 E C 1.961 178.460 176.600 -0.169 0.000 0.996 474 E CA 1.534 57.774 56.400 -0.267 0.000 0.840 474 E CB -0.267 29.202 29.700 -0.386 0.000 0.772 474 E HN 0.536 nan 8.360 nan 0.000 0.491 475 V N -0.542 119.280 119.914 -0.153 0.000 2.992 475 V HA 0.015 4.152 4.120 0.027 0.000 0.250 475 V C 2.268 178.300 176.094 -0.103 0.000 1.090 475 V CA 1.220 63.452 62.300 -0.112 0.000 1.101 475 V CB -0.079 31.683 31.823 -0.102 0.000 0.743 475 V HN 0.422 nan 8.190 nan 0.000 0.468 476 T N -3.490 110.996 114.554 -0.113 0.000 3.034 476 T HA 0.386 4.752 4.350 0.027 0.000 0.248 476 T C 1.845 176.494 174.700 -0.085 0.000 1.040 476 T CA 1.168 63.205 62.100 -0.105 0.000 1.107 476 T CB 0.232 69.023 68.868 -0.128 0.000 0.932 476 T HN 1.600 nan 8.240 nan 0.000 0.474 477 G N 1.659 110.407 108.800 -0.086 0.000 2.148 477 G HA2 -0.206 3.771 3.960 0.027 0.000 0.254 477 G HA3 -0.206 3.771 3.960 0.027 0.000 0.254 477 G C -0.057 174.812 174.900 -0.051 0.000 0.981 477 G CA 0.366 45.427 45.100 -0.066 0.000 0.670 477 G HN 0.672 nan 8.290 nan 0.000 0.528 478 L N 0.621 121.809 121.223 -0.058 0.000 2.395 478 L HA 0.643 5.000 4.340 0.027 0.000 0.269 478 L C 1.353 178.209 176.870 -0.024 0.000 1.133 478 L CA -0.313 54.505 54.840 -0.037 0.000 0.812 478 L CB 1.005 43.034 42.059 -0.049 0.000 1.125 478 L HN 0.335 nan 8.230 nan 0.000 0.452 479 A N 2.644 125.462 122.820 -0.003 0.000 2.466 479 A HA 0.081 4.417 4.320 0.027 0.000 0.238 479 A C 1.341 178.934 177.584 0.014 0.000 1.074 479 A CA 0.038 52.080 52.037 0.008 0.000 0.774 479 A CB 0.128 19.139 19.000 0.018 0.000 1.015 479 A HN 0.940 nan 8.150 nan 0.000 0.498 480 R N 0.523 121.033 120.500 0.017 0.000 2.083 480 R HA -0.172 4.185 4.340 0.027 0.000 0.237 480 R C 2.452 178.774 176.300 0.036 0.000 1.137 480 R CA 2.344 58.456 56.100 0.020 0.000 0.951 480 R CB -0.327 29.987 30.300 0.023 0.000 0.851 480 R HN 0.954 nan 8.270 nan 0.000 0.434 481 S N -0.342 115.383 115.700 0.041 0.000 2.402 481 S HA -0.158 4.328 4.470 0.027 0.000 0.229 481 S C 1.836 176.484 174.600 0.080 0.000 1.021 481 S CA 1.249 59.483 58.200 0.056 0.000 0.974 481 S CB -0.166 63.061 63.200 0.046 0.000 0.800 481 S HN 0.450 nan 8.310 nan 0.000 0.484 482 E N 1.147 121.391 120.200 0.073 0.000 2.051 482 E HA -0.084 4.282 4.350 0.027 0.000 0.192 482 E C 1.907 178.598 176.600 0.151 0.000 0.991 482 E CA 1.504 57.961 56.400 0.096 0.000 0.799 482 E CB -0.299 29.438 29.700 0.061 0.000 0.748 482 E HN 0.634 nan 8.360 nan 0.000 0.449 483 I N 0.553 121.192 120.570 0.116 0.000 2.179 483 I HA -0.284 3.902 4.170 0.027 0.000 0.242 483 I C 2.371 178.665 176.117 0.296 0.000 1.088 483 I CA 1.117 62.516 61.300 0.165 0.000 1.357 483 I CB -0.144 37.885 38.000 0.049 0.000 1.051 483 I HN -0.001 nan 8.210 nan 0.000 0.409 484 K N 1.167 121.671 120.400 0.174 0.000 2.032 484 K HA -0.191 4.146 4.320 0.027 0.000 0.209 484 K C 2.008 178.757 176.600 0.249 0.000 1.048 484 K CA 1.612 58.005 56.287 0.176 0.000 0.927 484 K CB -0.179 32.380 32.500 0.098 0.000 0.712 484 K HN 0.165 nan 8.250 nan 0.000 0.441 485 K N -1.179 119.347 120.400 0.211 0.000 2.063 485 K HA -0.208 4.129 4.320 0.027 0.000 0.208 485 K C 1.998 178.750 176.600 0.255 0.000 1.048 485 K CA 1.734 58.133 56.287 0.186 0.000 0.928 485 K CB -0.330 32.254 32.500 0.141 0.000 0.713 485 K HN 0.277 nan 8.250 nan 0.000 0.442 486 W N 0.674 122.063 121.300 0.149 0.000 2.335 486 W HA -0.210 4.472 4.660 0.037 0.000 0.311 486 W C 1.666 178.280 176.519 0.159 0.000 1.213 486 W CA 1.413 58.849 57.345 0.152 0.000 1.274 486 W CB -0.293 29.220 29.460 0.088 0.000 1.148 486 W HN -0.076 nan 8.180 nan 0.000 0.498 487 F N 0.808 121.021 119.950 0.439 0.000 2.075 487 F HA -0.272 4.271 4.527 0.027 0.000 0.297 487 F C 2.765 178.601 175.800 0.059 0.000 1.113 487 F CA 2.290 60.443 58.000 0.255 0.000 1.218 487 F CB -1.223 37.886 39.000 0.182 0.000 0.984 487 F HN -0.272 nan 8.300 nan 0.000 0.472 488 S N -0.470 115.384 115.700 0.256 0.000 2.380 488 S HA -0.321 4.165 4.470 0.027 0.000 0.229 488 S C 1.701 176.345 174.600 0.074 0.000 1.043 488 S CA 1.851 60.135 58.200 0.140 0.000 1.038 488 S CB -0.685 62.590 63.200 0.125 0.000 0.872 488 S HN 0.471 nan 8.310 nan 0.000 0.456 489 D N 0.270 120.682 120.400 0.021 0.000 2.117 489 D HA -0.128 4.528 4.640 0.027 0.000 0.198 489 D C 1.880 178.103 176.300 -0.127 0.000 0.982 489 D CA 1.143 55.106 54.000 -0.062 0.000 0.828 489 D CB -0.065 40.655 40.800 -0.134 0.000 0.967 489 D HN 0.496 nan 8.370 nan 0.000 0.464 490 H N -0.446 118.418 119.070 -0.343 0.000 2.436 490 H HA 0.093 4.668 4.556 0.031 0.000 0.294 490 H C 2.239 177.436 175.328 -0.219 0.000 1.048 490 H CA 0.681 56.473 56.048 -0.426 0.000 1.353 490 H CB 0.285 29.535 29.762 -0.854 0.000 1.414 490 H HN 0.142 nan 8.280 nan 0.000 0.536 491 R N 0.235 120.716 120.500 -0.031 0.000 2.080 491 R HA -0.193 4.163 4.340 0.027 0.000 0.236 491 R C 2.279 178.605 176.300 0.043 0.000 1.137 491 R CA 1.646 57.742 56.100 -0.006 0.000 0.943 491 R CB -0.694 29.597 30.300 -0.015 0.000 0.846 491 R HN 0.366 nan 8.270 nan 0.000 0.431 492 Y N 1.716 121.985 120.300 -0.052 0.000 2.114 492 Y HA -0.273 4.303 4.550 0.044 0.000 0.282 492 Y C 2.306 178.164 175.900 -0.071 0.000 1.165 492 Y CA 1.645 59.718 58.100 -0.045 0.000 1.148 492 Y CB -0.029 38.398 38.460 -0.055 0.000 0.972 492 Y HN -0.077 nan 8.280 nan 0.000 0.504 493 R N -0.876 119.502 120.500 -0.203 0.000 2.073 493 R HA -0.146 4.211 4.340 0.027 0.000 0.229 493 R C 2.597 178.768 176.300 -0.215 0.000 1.120 493 R CA 1.148 57.063 56.100 -0.308 0.000 0.967 493 R CB -1.135 29.004 30.300 -0.268 0.000 0.862 493 R HN 0.492 nan 8.270 nan 0.000 0.436 494 C N 1.259 120.486 119.300 -0.123 0.000 2.413 494 C HA -0.114 4.363 4.460 0.027 0.000 0.276 494 C C 2.683 177.658 174.990 -0.026 0.000 1.236 494 C CA 1.001 59.999 59.018 -0.034 0.000 1.735 494 C CB -0.530 27.230 27.740 0.033 0.000 2.031 494 C HN 0.433 nan 8.230 nan 0.000 0.474 495 Q N 0.162 119.937 119.800 -0.041 0.000 2.119 495 Q HA -0.088 4.268 4.340 0.027 0.000 0.201 495 Q C 2.390 178.338 176.000 -0.087 0.000 0.972 495 Q CA 1.244 57.029 55.803 -0.030 0.000 0.847 495 Q CB -0.537 28.204 28.738 0.005 0.000 0.903 495 Q HN 0.709 nan 8.270 nan 0.000 0.433 496 R N -0.212 120.168 120.500 -0.198 0.000 2.115 496 R HA -0.073 4.283 4.340 0.027 0.000 0.230 496 R C 2.275 178.510 176.300 -0.109 0.000 1.111 496 R CA 1.036 57.009 56.100 -0.212 0.000 0.976 496 R CB -0.395 29.656 30.300 -0.416 0.000 0.870 496 R HN 0.302 nan 8.270 nan 0.000 0.445 497 G N 1.407 110.147 108.800 -0.100 0.000 2.433 497 G HA2 -0.226 3.750 3.960 0.027 0.000 0.216 497 G HA3 -0.226 3.750 3.960 0.027 0.000 0.216 497 G C 1.454 176.361 174.900 0.010 0.000 1.186 497 G CA 0.490 45.570 45.100 -0.034 0.000 0.779 497 G HN 0.152 nan 8.290 nan 0.000 0.543 498 I N 0.098 120.658 120.570 -0.017 0.000 2.226 498 I HA -0.138 4.048 4.170 0.027 0.000 0.245 498 I C 2.700 178.802 176.117 -0.026 0.000 1.100 498 I CA 0.593 61.873 61.300 -0.033 0.000 1.374 498 I CB -0.239 37.729 38.000 -0.055 0.000 1.057 498 I HN 0.122 nan 8.210 nan 0.000 0.413 499 V N 0.753 120.659 119.914 -0.014 0.000 2.379 499 V HA -0.282 3.854 4.120 0.027 0.000 0.245 499 V C 2.556 178.652 176.094 0.004 0.000 1.044 499 V CA 1.988 64.282 62.300 -0.010 0.000 1.036 499 V CB -0.652 31.166 31.823 -0.009 0.000 0.664 499 V HN 0.523 nan 8.190 nan 0.000 0.453 500 H N 0.080 119.114 119.070 -0.060 0.000 2.326 500 H HA -0.011 4.530 4.556 -0.026 0.000 0.301 500 H C 1.239 176.540 175.328 -0.044 0.000 1.081 500 H CA 1.490 57.507 56.048 -0.052 0.000 1.334 500 H CB -0.032 29.695 29.762 -0.059 0.000 1.385 500 H HN 0.402 nan 8.280 nan 0.000 0.504 501 I N 0.000 120.505 120.570 -0.108 0.000 0.000 501 I HA 0.000 4.186 4.170 0.027 0.000 0.000 501 I CA 0.000 61.211 61.300 -0.149 0.000 0.000 501 I CB 0.000 37.991 38.000 -0.015 0.000 0.000 501 I HN 0.000 nan 8.210 nan 0.000 0.000