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 2g5b_1_I DATA FIRST_RESID 601 DATA SEQUENCE PTSSEQI 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 601 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 601 P C 0.000 177.300 177.300 -0.000 0.000 1.155 601 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 601 P CB 0.000 31.700 31.700 -0.000 0.000 0.726 602 T N -1.788 112.766 114.554 -0.000 0.000 2.897 602 T HA -0.170 4.180 4.350 -0.000 0.000 0.271 602 T C 1.416 176.116 174.700 -0.000 0.000 1.084 602 T CA 1.773 63.873 62.100 -0.000 0.000 1.123 602 T CB -0.748 68.120 68.868 -0.000 0.000 0.865 602 T HN 0.489 8.729 8.240 -0.000 0.000 0.496 603 S N 0.994 116.694 115.700 -0.000 0.000 2.507 603 S HA 0.015 4.485 4.470 -0.000 0.000 0.235 603 S C 1.976 176.576 174.600 -0.000 0.000 0.988 603 S CA 0.687 58.887 58.200 -0.000 0.000 0.944 603 S CB -0.519 62.681 63.200 -0.000 0.000 0.762 603 S HN 0.511 8.821 8.310 -0.000 0.000 0.526 604 S N 1.190 116.890 115.700 -0.000 0.000 2.548 604 S HA 0.144 4.614 4.470 -0.000 0.000 0.215 604 S C 0.371 174.971 174.600 -0.000 0.000 0.976 604 S CA -0.221 57.979 58.200 -0.000 0.000 0.908 604 S CB -0.029 63.171 63.200 -0.000 0.000 0.781 604 S HN 0.645 8.955 8.310 -0.000 0.000 0.519 605 E N 1.904 122.104 120.200 -0.000 0.000 2.415 605 E HA 0.102 4.452 4.350 -0.000 0.000 0.262 605 E C -0.093 176.507 176.600 -0.000 0.000 1.038 605 E CA 0.318 56.718 56.400 -0.000 0.000 0.921 605 E CB 0.398 30.098 29.700 -0.000 0.000 0.950 605 E HN 0.365 8.725 8.360 -0.000 0.000 0.438 606 Q N 1.995 121.795 119.800 -0.000 0.000 2.235 606 Q HA 0.564 4.904 4.340 -0.000 0.000 0.256 606 Q C 0.063 176.063 176.000 -0.000 0.000 0.951 606 Q CA -0.610 55.193 55.803 -0.000 0.000 0.890 606 Q CB 2.052 30.790 28.738 -0.000 0.000 1.279 606 Q HN 0.511 8.781 8.270 -0.000 0.000 0.444 607 I N 0.000 120.570 120.570 -0.000 0.000 2.984 607 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 607 I CA 0.000 61.300 61.300 -0.000 0.000 1.566 607 I CB 0.000 38.000 38.000 -0.000 0.000 1.214 607 I HN 0.000 8.210 8.210 -0.000 0.000 0.494