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_L 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 -1.785 112.769 114.554 -0.000 0.000 2.849 602 T HA -0.170 4.180 4.350 -0.000 0.000 0.270 602 T C 1.427 176.127 174.700 -0.000 0.000 1.066 602 T CA 1.787 63.887 62.100 -0.000 0.000 1.130 602 T CB -0.755 68.113 68.868 -0.000 0.000 0.864 602 T HN 0.490 8.730 8.240 -0.000 0.000 0.481 603 S N 1.052 116.752 115.700 -0.000 0.000 2.507 603 S HA 0.006 4.476 4.470 -0.000 0.000 0.235 603 S C 1.985 176.585 174.600 -0.000 0.000 0.988 603 S CA 0.721 58.921 58.200 -0.000 0.000 0.944 603 S CB -0.544 62.656 63.200 -0.000 0.000 0.762 603 S HN 0.513 8.823 8.310 -0.000 0.000 0.526 604 S N 1.202 116.902 115.700 -0.000 0.000 2.548 604 S HA 0.143 4.613 4.470 -0.000 0.000 0.215 604 S C 0.368 174.968 174.600 -0.000 0.000 0.976 604 S CA -0.199 58.001 58.200 -0.000 0.000 0.908 604 S CB -0.040 63.160 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 1.912 122.112 120.200 -0.000 0.000 2.392 605 E HA 0.107 4.457 4.350 -0.000 0.000 0.264 605 E C -0.093 176.507 176.600 -0.000 0.000 1.024 605 E CA 0.296 56.696 56.400 -0.000 0.000 0.903 605 E CB 0.406 30.106 29.700 -0.000 0.000 0.963 605 E HN 0.365 8.725 8.360 -0.000 0.000 0.432 606 Q N 2.089 121.889 119.800 -0.000 0.000 2.235 606 Q HA 0.561 4.901 4.340 -0.000 0.000 0.256 606 Q C 0.058 176.058 176.000 -0.000 0.000 0.951 606 Q CA -0.586 55.217 55.803 -0.000 0.000 0.890 606 Q CB 2.017 30.755 28.738 -0.000 0.000 1.279 606 Q HN 0.513 8.783 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