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 2gu8_1_C DATA FIRST_RESID 505 DATA SEQUENCE TTYADFIASG RTGRRNAIHD 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 505 T HA 0.000 nan 4.350 nan 0.000 0.228 505 T C 0.000 174.764 174.700 0.106 0.000 1.109 505 T CA 0.000 62.152 62.100 0.087 0.000 1.349 505 T CB 0.000 68.933 68.868 0.109 0.000 0.612 506 T N 0.448 115.066 114.554 0.106 0.000 2.788 506 T HA -0.085 4.266 4.350 0.002 0.000 0.268 506 T C 1.369 176.159 174.700 0.150 0.000 1.044 506 T CA 1.893 64.055 62.100 0.104 0.000 1.139 506 T CB -0.693 68.221 68.868 0.076 0.000 0.867 506 T HN 0.611 nan 8.240 nan 0.000 0.454 507 Y N 2.137 122.481 120.300 0.072 0.000 2.081 507 Y HA -0.155 4.395 4.550 -0.000 0.000 0.280 507 Y C 2.641 178.620 175.900 0.132 0.000 1.163 507 Y CA 1.222 59.388 58.100 0.110 0.000 1.135 507 Y CB -0.762 37.741 38.460 0.071 0.000 0.970 507 Y HN 0.204 nan 8.280 nan 0.000 0.498 508 A N -0.292 122.654 122.820 0.209 0.000 1.933 508 A HA -0.177 4.144 4.320 0.002 0.000 0.218 508 A C 1.952 179.555 177.584 0.032 0.000 1.175 508 A CA 1.895 53.999 52.037 0.112 0.000 0.628 508 A CB -0.745 18.325 19.000 0.116 0.000 0.814 508 A HN 0.528 nan 8.150 nan 0.000 0.444 509 D N -1.065 119.368 120.400 0.055 0.000 2.117 509 D HA -0.122 4.519 4.640 0.002 0.000 0.197 509 D C 1.605 177.927 176.300 0.036 0.000 0.987 509 D CA 1.123 55.148 54.000 0.040 0.000 0.829 509 D CB -0.431 40.404 40.800 0.060 0.000 0.961 509 D HN 0.428 nan 8.370 nan 0.000 0.460 510 F N 1.639 121.518 119.950 -0.117 0.000 2.075 510 F HA -0.179 4.349 4.527 0.001 0.000 0.297 510 F C 2.125 177.815 175.800 -0.184 0.000 1.113 510 F CA 0.951 58.855 58.000 -0.161 0.000 1.218 510 F CB -0.240 38.627 39.000 -0.222 0.000 0.984 510 F HN -0.151 nan 8.300 nan 0.000 0.472 511 I N 0.577 120.958 120.570 -0.315 0.000 2.361 511 I HA -0.228 3.943 4.170 0.002 0.000 0.251 511 I C 2.555 178.505 176.117 -0.278 0.000 1.133 511 I CA 1.477 62.554 61.300 -0.372 0.000 1.413 511 I CB -2.069 35.786 38.000 -0.241 0.000 1.073 511 I HN 0.247 nan 8.210 nan 0.000 0.424 512 A N 0.347 123.057 122.820 -0.182 0.000 2.119 512 A HA -0.007 4.314 4.320 0.002 0.000 0.216 512 A C 1.566 179.066 177.584 -0.140 0.000 1.152 512 A CA 0.605 52.567 52.037 -0.125 0.000 0.708 512 A CB -0.466 18.497 19.000 -0.062 0.000 0.805 512 A HN 0.516 nan 8.150 nan 0.000 0.460 513 S N -1.075 114.508 115.700 -0.195 0.000 2.608 513 S HA 0.399 4.870 4.470 0.002 0.000 0.261 513 S C 1.076 175.560 174.600 -0.193 0.000 1.314 513 S CA 0.057 58.157 58.200 -0.166 0.000 0.992 513 S CB 1.119 64.226 63.200 -0.155 0.000 0.935 513 S HN 0.557 nan 8.310 nan 0.000 0.564 514 G N -0.289 108.435 108.800 -0.127 0.000 3.233 514 G HA2 0.162 4.123 3.960 0.002 0.000 0.227 514 G HA3 0.162 4.123 3.960 0.002 0.000 0.227 514 G C 0.694 175.527 174.900 -0.111 0.000 1.175 514 G CA -0.565 44.470 45.100 -0.109 0.000 0.781 514 G HN 0.696 nan 8.290 nan 0.000 0.542 515 R N 0.369 120.779 120.500 -0.151 0.000 2.767 515 R HA 0.126 4.467 4.340 0.002 0.000 0.377 515 R C 1.533 177.742 176.300 -0.151 0.000 1.151 515 R CA 0.438 56.488 56.100 -0.084 0.000 1.046 515 R CB 0.331 30.648 30.300 0.028 0.000 1.404 515 R HN 0.304 nan 8.270 nan 0.000 0.580 516 T N -3.741 110.623 114.554 -0.316 0.000 3.037 516 T HA 0.113 4.464 4.350 0.002 0.000 0.251 516 T C 1.172 175.819 174.700 -0.088 0.000 1.079 516 T CA 0.099 61.994 62.100 -0.341 0.000 1.067 516 T CB 0.517 69.048 68.868 -0.561 0.000 0.948 516 T HN 0.189 nan 8.240 nan 0.000 0.496 517 G N 1.119 109.877 108.800 -0.071 0.000 2.621 517 G HA2 0.462 4.423 3.960 0.002 0.000 0.271 517 G HA3 0.462 4.423 3.960 0.002 0.000 0.271 517 G C -0.409 174.495 174.900 0.007 0.000 1.236 517 G CA -1.108 43.976 45.100 -0.026 0.000 0.958 517 G HN 0.447 nan 8.290 nan 0.000 0.512 518 R N -0.327 120.179 120.500 0.010 0.000 2.570 518 R HA 0.138 4.479 4.340 0.002 0.000 0.277 518 R C 0.023 176.334 176.300 0.018 0.000 1.039 518 R CA 0.442 56.553 56.100 0.018 0.000 1.065 518 R CB 0.484 30.792 30.300 0.013 0.000 0.964 518 R HN 0.370 nan 8.270 nan 0.000 0.428 519 R N 2.351 122.865 120.500 0.024 0.000 2.295 519 R HA 0.184 4.525 4.340 0.002 0.000 0.324 519 R C -0.520 175.791 176.300 0.018 0.000 0.968 519 R CA -0.852 55.263 56.100 0.024 0.000 0.837 519 R CB 0.994 31.314 30.300 0.035 0.000 1.133 519 R HN 0.519 nan 8.270 nan 0.000 0.450 520 N N 1.657 120.366 118.700 0.016 0.000 2.458 520 N HA 0.018 4.759 4.740 0.002 0.000 0.258 520 N C -0.069 175.451 175.510 0.017 0.000 1.219 520 N CA 0.124 53.183 53.050 0.016 0.000 0.902 520 N CB 0.709 39.205 38.487 0.016 0.000 1.076 520 N HN 0.633 nan 8.380 nan 0.000 0.455 521 A N 1.632 124.462 122.820 0.017 0.000 2.520 521 A HA 0.305 4.626 4.320 0.002 0.000 0.235 521 A C 0.504 178.103 177.584 0.025 0.000 1.065 521 A CA -0.134 51.912 52.037 0.015 0.000 0.764 521 A CB -0.395 18.615 19.000 0.017 0.000 1.002 521 A HN 0.690 nan 8.150 nan 0.000 0.502 522 I N -1.472 119.110 120.570 0.020 0.000 2.863 522 I HA 0.693 4.864 4.170 0.002 0.000 0.311 522 I C -0.167 175.988 176.117 0.064 0.000 1.026 522 I CA -0.629 60.696 61.300 0.042 0.000 1.077 522 I CB 1.832 39.849 38.000 0.029 0.000 1.262 522 I HN 0.665 nan 8.210 nan 0.000 0.461 523 H N 3.239 122.310 119.070 0.003 0.000 3.013 523 H HA 0.340 4.898 4.556 0.002 0.000 0.326 523 H C -1.072 174.258 175.328 0.002 0.000 0.973 523 H CA -0.110 55.940 56.048 0.002 0.000 1.369 523 H CB 0.572 30.335 29.762 0.002 0.000 1.598 523 H HN 1.080 nan 8.280 nan 0.000 0.518 524 D N 0.000 120.528 120.400 0.213 0.000 0.000 524 D HA 0.000 4.641 4.640 0.002 0.000 0.000 524 D CA 0.000 54.075 54.000 0.124 0.000 0.000 524 D CB 0.000 40.869 40.800 0.115 0.000 0.000 524 D HN 0.000 nan 8.370 nan 0.000 0.000