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_Q 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 0.000 174.566 174.600 -0.056 0.000 1.055 306 S CA 0.000 58.180 58.200 -0.034 0.000 1.107 306 S CB 0.000 63.181 63.200 -0.032 0.000 0.593 307 I N 2.695 123.211 120.570 -0.090 0.000 2.396 307 I HA 0.315 4.485 4.170 0.000 0.000 0.289 307 I C -0.566 175.430 176.117 -0.201 0.000 1.056 307 I CA -0.177 61.037 61.300 -0.143 0.000 1.365 307 I CB 0.368 38.249 38.000 -0.199 0.000 1.407 307 I HN 0.375 nan 8.210 nan 0.000 0.509 308 K N 7.761 128.075 120.400 -0.144 0.000 2.368 308 K HA 0.394 4.714 4.320 0.000 0.000 0.282 308 K C -0.445 176.047 176.600 -0.180 0.000 1.035 308 K CA -0.092 56.113 56.287 -0.137 0.000 0.973 308 K CB 1.153 33.604 32.500 -0.082 0.000 0.957 308 K HN 0.581 nan 8.250 nan 0.000 0.474 313 P HA -0.007 nan 4.420 nan 0.000 0.261 313 P C -0.402 176.895 177.300 -0.005 0.000 1.173 313 P CA 0.517 63.610 63.100 -0.012 0.000 0.760 313 P CB 0.361 32.055 31.700 -0.010 0.000 0.783 314 R N -0.452 120.047 120.500 -0.002 0.000 3.840 314 R HA -0.220 4.120 4.340 0.000 0.000 0.464 314 R C 0.404 176.712 176.300 0.014 0.000 0.986 314 R CA 0.797 56.900 56.100 0.006 0.000 1.305 314 R CB -1.757 28.547 30.300 0.008 0.000 1.950 314 R HN 0.584 nan 8.270 nan 0.000 0.526 315 Q N 1.632 121.439 119.800 0.011 0.000 2.337 315 Q HA 0.545 4.886 4.340 0.000 0.000 0.255 315 Q C -0.226 175.798 176.000 0.040 0.000 0.997 315 Q CA 0.220 56.040 55.803 0.029 0.000 0.925 315 Q CB 1.063 29.813 28.738 0.020 0.000 1.212 315 Q HN 0.307 nan 8.270 nan 0.000 0.436 316 A N 4.236 127.087 122.820 0.052 0.000 2.462 316 A HA 0.384 4.704 4.320 0.000 0.000 0.243 316 A C -1.008 176.616 177.584 0.067 0.000 1.076 316 A CA -0.010 52.032 52.037 0.010 0.000 0.773 316 A CB 0.167 19.200 19.000 0.054 0.000 1.010 316 A HN 0.748 nan 8.150 nan 0.000 0.493 317 F N 1.756 121.517 119.950 -0.315 0.000 2.574 317 F HA 0.605 5.132 4.527 0.000 0.000 0.313 317 F C -1.851 173.677 175.800 -0.454 0.000 1.130 317 F CA -1.003 56.865 58.000 -0.221 0.000 0.936 317 F CB 1.528 40.457 39.000 -0.117 0.000 1.219 317 F HN 0.498 nan 8.300 nan 0.000 0.445 318 Y N 5.181 125.024 120.300 -0.762 0.000 2.376 318 Y HA 0.679 5.229 4.550 0.000 0.000 0.326 318 Y C 0.547 175.911 175.900 -0.894 0.000 0.970 318 Y CA -0.776 56.958 58.100 -0.609 0.000 1.248 318 Y CB 1.083 39.366 38.460 -0.296 0.000 1.117 318 Y HN 0.860 nan 8.280 nan 0.000 0.476 319 A N 0.000 122.424 122.820 -0.659 0.000 2.254 319 A HA 0.000 4.320 4.320 0.000 0.000 0.244 319 A CA 0.000 51.799 52.037 -0.397 0.000 0.836 319 A CB 0.000 18.963 19.000 -0.062 0.000 0.831 319 A HN 0.000 nan 8.150 nan 0.000 0.486