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 3ll8_1_E DATA FIRST_RESID 4 DATA SEQUENCE EPIAIIITDT E 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 4 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 4 E C 0.000 176.600 176.600 -0.000 0.000 1.382 4 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 4 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 5 P HA 0.311 4.731 4.420 -0.000 0.000 0.276 5 P C 0.270 177.570 177.300 -0.000 0.000 1.253 5 P CA -0.341 62.760 63.100 -0.000 0.000 0.766 5 P CB 0.672 32.372 31.700 -0.000 0.000 0.845 6 I N 0.548 121.118 120.570 -0.000 0.000 2.696 6 I HA 0.478 4.648 4.170 -0.000 0.000 0.284 6 I C -0.090 176.027 176.117 -0.000 0.000 1.129 6 I CA -0.554 60.746 61.300 -0.000 0.000 1.410 6 I CB 0.972 38.972 38.000 -0.000 0.000 1.399 6 I HN 0.419 8.629 8.210 -0.000 0.000 0.579 7 A N 7.401 130.221 122.820 -0.000 0.000 2.310 7 A HA 0.695 5.015 4.320 -0.000 0.000 0.299 7 A C -0.331 177.253 177.584 -0.000 0.000 1.147 7 A CA -0.691 51.346 52.037 -0.000 0.000 0.818 7 A CB 0.355 19.355 19.000 -0.000 0.000 1.096 7 A HN 0.753 8.903 8.150 -0.000 0.000 0.495 8 I N 2.690 123.260 120.570 -0.000 0.000 2.339 8 I HA 0.333 4.503 4.170 -0.000 0.000 0.290 8 I C -0.647 175.470 176.117 -0.000 0.000 0.994 8 I CA -0.005 61.294 61.300 -0.000 0.000 1.191 8 I CB 1.185 39.185 38.000 -0.000 0.000 1.343 8 I HN 0.460 8.670 8.210 -0.000 0.000 0.458 9 I N 7.479 128.049 120.570 -0.000 0.000 2.389 9 I HA 0.442 4.612 4.170 -0.000 0.000 0.288 9 I C -0.555 175.562 176.117 -0.000 0.000 0.999 9 I CA -0.523 60.777 61.300 -0.000 0.000 1.129 9 I CB 1.705 39.705 38.000 -0.000 0.000 1.288 9 I HN 0.390 8.600 8.210 -0.000 0.000 0.444 10 I N 5.890 126.460 120.570 -0.000 0.000 2.362 10 I HA 0.432 4.602 4.170 -0.000 0.000 0.289 10 I C -0.009 176.108 176.117 -0.000 0.000 0.994 10 I CA -0.206 61.094 61.300 -0.000 0.000 1.158 10 I CB 1.900 39.900 38.000 -0.000 0.000 1.315 10 I HN 0.576 8.786 8.210 -0.000 0.000 0.451 11 T N 0.319 114.873 114.554 -0.000 0.000 2.906 11 T HA 0.445 4.795 4.350 -0.000 0.000 0.295 11 T C -0.870 173.830 174.700 -0.000 0.000 1.061 11 T CA -0.980 61.120 62.100 -0.000 0.000 1.000 11 T CB 2.340 71.208 68.868 -0.000 0.000 1.103 11 T HN 0.309 8.549 8.240 -0.000 0.000 0.486 12 D N 0.529 120.929 120.400 -0.000 0.000 2.253 12 D HA 0.467 5.107 4.640 -0.000 0.000 0.249 12 D C 0.557 176.857 176.300 -0.000 0.000 1.049 12 D CA -0.207 53.793 54.000 -0.000 0.000 0.929 12 D CB 2.278 43.078 40.800 -0.000 0.000 1.176 12 D HN 0.781 9.151 8.370 -0.000 0.000 0.437 13 T N -0.539 114.015 114.554 -0.000 0.000 3.238 13 T HA 0.067 4.417 4.350 -0.000 0.000 0.242 13 T C 0.612 175.312 174.700 -0.000 0.000 0.980 13 T CA -0.150 61.950 62.100 -0.000 0.000 1.235 13 T CB 0.124 68.993 68.868 -0.000 0.000 1.069 13 T HN 0.769 9.009 8.240 -0.000 0.000 0.407 14 E N 0.000 120.200 120.200 -0.000 0.000 0.000 14 E HA 0.000 4.350 4.350 -0.000 0.000 0.000 14 E CA 0.000 56.400 56.400 -0.000 0.000 0.000 14 E CB 0.000 29.700 29.700 -0.000 0.000 0.000 14 E HN 0.000 8.360 8.360 -0.000 0.000 0.000