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 1kjm_1_P DATA FIRST_RESID 1 DATA SEQUENCE AQFSASASR 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.613 177.584 0.048 0.000 1.274 1 A CA 0.000 52.055 52.037 0.029 0.000 0.836 1 A CB 0.000 19.015 19.000 0.026 0.000 0.831 2 Q N 0.398 120.227 119.800 0.049 0.000 2.614 2 Q HA 0.284 4.624 4.340 0.000 0.000 0.244 2 Q C -0.278 175.796 176.000 0.124 0.000 1.097 2 Q CA 0.344 56.194 55.803 0.078 0.000 0.986 2 Q CB 0.561 29.330 28.738 0.052 0.000 1.308 2 Q HN 0.740 nan 8.270 nan 0.000 0.546 3 F N 0.560 120.510 119.950 -0.000 0.000 2.394 3 F HA 0.184 4.711 4.527 -0.000 0.000 0.340 3 F C 0.697 176.497 175.800 -0.000 0.000 1.105 3 F CA -0.111 57.889 58.000 -0.000 0.000 1.124 3 F CB 1.117 40.117 39.000 -0.000 0.000 1.145 3 F HN 0.551 nan 8.300 nan 0.000 0.505 4 S N 3.500 118.781 115.700 -0.699 0.000 2.554 4 S HA 0.323 4.793 4.470 0.000 0.000 0.227 4 S C 0.847 175.084 174.600 -0.605 0.000 1.050 4 S CA 0.337 58.241 58.200 -0.493 0.000 0.927 4 S CB -0.092 62.948 63.200 -0.268 0.000 0.859 4 S HN 0.761 nan 8.310 nan 0.000 0.494 5 A N 2.942 125.137 122.820 -1.040 0.000 3.135 5 A HA 0.635 4.955 4.320 0.000 0.000 0.253 5 A C 0.824 178.196 177.584 -0.353 0.000 1.638 5 A CA -0.296 51.407 52.037 -0.557 0.000 1.295 5 A CB -1.010 17.777 19.000 -0.355 0.000 1.106 5 A HN 0.628 nan 8.150 nan 0.000 0.648 6 S N 0.045 115.604 115.700 -0.235 0.000 2.617 6 S HA 0.735 5.205 4.470 0.000 0.000 0.255 6 S C 0.280 174.910 174.600 0.051 0.000 1.318 6 S CA 0.047 58.262 58.200 0.025 0.000 0.978 6 S CB 1.082 64.291 63.200 0.015 0.000 0.961 6 S HN 1.695 nan 8.310 nan 0.000 0.582 7 A N 0.345 123.213 122.820 0.081 0.000 2.606 7 A HA 0.722 5.043 4.320 0.000 0.000 0.293 7 A C -0.137 177.475 177.584 0.046 0.000 1.082 7 A CA -0.554 51.517 52.037 0.056 0.000 0.685 7 A CB 1.038 20.079 19.000 0.068 0.000 1.284 7 A HN 1.419 nan 8.150 nan 0.000 0.408 8 S N 0.507 116.225 115.700 0.030 0.000 2.713 8 S HA 0.775 5.246 4.470 0.000 0.000 0.283 8 S C 0.206 174.819 174.600 0.022 0.000 1.161 8 S CA -0.689 57.526 58.200 0.024 0.000 0.999 8 S CB 1.040 64.250 63.200 0.016 0.000 1.039 8 S HN 0.786 nan 8.310 nan 0.000 0.548 9 R N 0.000 120.511 120.500 0.018 0.000 2.786 9 R HA 0.000 4.340 4.340 0.000 0.000 0.208 9 R CA 0.000 56.109 56.100 0.015 0.000 0.921 9 R CB 0.000 30.308 30.300 0.014 0.000 0.687 9 R HN 0.000 nan 8.270 nan 0.000 0.535