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 3mly_1_P DATA FIRST_RESID 306 DATA SEQUENCE SIKIXXRPRQ AFYA 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 306 S HA 0.000 nan 4.470 nan 0.000 0.327 306 S C 0.000 174.575 174.600 -0.042 0.000 1.055 306 S CA 0.000 58.184 58.200 -0.028 0.000 1.107 306 S CB 0.000 63.194 63.200 -0.011 0.000 0.593 307 I N 0.957 121.478 120.570 -0.081 0.000 2.686 307 I HA 0.665 4.834 4.170 -0.002 0.000 0.295 307 I C -1.186 174.834 176.117 -0.162 0.000 1.114 307 I CA -0.928 60.306 61.300 -0.110 0.000 1.038 307 I CB 2.016 39.948 38.000 -0.115 0.000 1.238 307 I HN -0.097 nan 8.210 nan 0.000 0.420 308 K N 5.673 125.998 120.400 -0.124 0.000 2.322 308 K HA 0.543 4.862 4.320 -0.002 0.000 0.283 308 K C -0.569 175.928 176.600 -0.170 0.000 1.042 308 K CA -0.125 56.087 56.287 -0.124 0.000 0.958 308 K CB 1.227 33.682 32.500 -0.074 0.000 0.984 308 K HN 0.485 nan 8.250 nan 0.000 0.473 313 P HA 0.045 nan 4.420 nan 0.000 0.265 313 P C -0.499 176.801 177.300 -0.001 0.000 1.187 313 P CA 0.298 63.393 63.100 -0.009 0.000 0.766 313 P CB 0.410 32.105 31.700 -0.007 0.000 0.820 314 R N -0.726 119.776 120.500 0.003 0.000 3.922 314 R HA -0.237 4.102 4.340 -0.002 0.000 0.447 314 R C 0.431 176.744 176.300 0.021 0.000 1.035 314 R CA 0.907 57.014 56.100 0.011 0.000 1.289 314 R CB -1.864 28.443 30.300 0.012 0.000 1.906 314 R HN 0.582 nan 8.270 nan 0.000 0.540 315 Q N 1.547 121.359 119.800 0.020 0.000 2.361 315 Q HA 0.528 4.867 4.340 -0.002 0.000 0.250 315 Q C -0.266 175.768 176.000 0.057 0.000 1.023 315 Q CA 0.199 56.026 55.803 0.041 0.000 0.915 315 Q CB 0.992 29.750 28.738 0.033 0.000 1.238 315 Q HN 0.317 nan 8.270 nan 0.000 0.451 316 A N 4.326 127.187 122.820 0.069 0.000 2.511 316 A HA 0.299 4.618 4.320 -0.002 0.000 0.242 316 A C -0.984 176.653 177.584 0.090 0.000 1.069 316 A CA 0.068 52.127 52.037 0.037 0.000 0.763 316 A CB 0.055 19.121 19.000 0.109 0.000 1.001 316 A HN 0.740 nan 8.150 nan 0.000 0.498 317 F N 2.633 122.414 119.950 -0.283 0.000 2.557 317 F HA 0.598 5.125 4.527 -0.001 0.000 0.316 317 F C -1.769 173.779 175.800 -0.421 0.000 1.141 317 F CA -0.948 56.933 58.000 -0.198 0.000 0.922 317 F CB 1.441 40.374 39.000 -0.110 0.000 1.194 317 F HN 0.499 nan 8.300 nan 0.000 0.443 318 Y N 5.546 125.369 120.300 -0.795 0.000 2.464 318 Y HA 0.666 5.215 4.550 -0.001 0.000 0.326 318 Y C 0.611 175.965 175.900 -0.909 0.000 0.969 318 Y CA -0.751 56.968 58.100 -0.635 0.000 1.270 318 Y CB 0.972 39.250 38.460 -0.303 0.000 1.103 318 Y HN 0.855 nan 8.280 nan 0.000 0.491 319 A N 0.000 122.375 122.820 -0.742 0.000 2.254 319 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 319 A CA 0.000 51.778 52.037 -0.432 0.000 0.836 319 A CB 0.000 18.968 19.000 -0.053 0.000 0.831 319 A HN 0.000 nan 8.150 nan 0.000 0.486