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 1sb1_1_I DATA FIRST_RESID 55 DATA SEQUENCE DFEEIPEE 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 55 D HA 0.000 nan 4.640 nan 0.000 0.175 55 D C 0.000 176.242 176.300 -0.097 0.000 2.045 55 D CA 0.000 53.997 54.000 -0.004 0.000 0.868 55 D CB 0.000 40.807 40.800 0.011 0.000 0.688 56 F N 2.642 122.592 119.950 -0.000 0.000 2.385 56 F HA 0.293 4.820 4.527 -0.000 0.000 0.336 56 F C 0.992 176.792 175.800 -0.000 0.000 1.100 56 F CA -0.596 57.404 58.000 -0.000 0.000 1.116 56 F CB 1.178 40.178 39.000 -0.000 0.000 1.166 56 F HN -0.265 nan 8.300 nan 0.000 0.511 57 E N 2.040 122.328 120.200 0.146 0.000 2.373 57 E HA 0.081 4.431 4.350 0.000 0.000 0.267 57 E C -0.589 176.075 176.600 0.107 0.000 1.032 57 E CA -0.717 55.737 56.400 0.090 0.000 0.889 57 E CB 0.616 30.347 29.700 0.052 0.000 0.984 57 E HN 0.487 nan 8.360 nan 0.000 0.425 58 E N 2.501 122.744 120.200 0.071 0.000 2.436 58 E HA 0.107 4.457 4.350 0.000 0.000 0.262 58 E C -0.097 176.530 176.600 0.045 0.000 1.063 58 E CA 0.369 56.801 56.400 0.053 0.000 0.944 58 E CB 0.334 30.054 29.700 0.035 0.000 0.950 58 E HN 0.450 nan 8.360 nan 0.000 0.444 59 I N -1.496 119.093 120.570 0.033 0.000 2.648 59 I HA 0.551 4.721 4.170 0.000 0.000 0.304 59 I C -2.053 174.073 176.117 0.015 0.000 1.009 59 I CA -2.711 58.604 61.300 0.025 0.000 1.114 59 I CB 1.436 39.447 38.000 0.019 0.000 1.293 59 I HN 0.263 nan 8.210 nan 0.000 0.449 60 P HA -0.038 nan 4.420 nan 0.000 0.261 60 P C 0.608 177.911 177.300 0.005 0.000 1.173 60 P CA 0.132 63.237 63.100 0.009 0.000 0.760 60 P CB 0.503 32.208 31.700 0.008 0.000 0.783 61 E N 3.392 123.595 120.200 0.004 0.000 2.219 61 E HA -0.217 4.133 4.350 0.000 0.000 0.198 61 E C 0.445 177.045 176.600 0.000 0.000 0.998 61 E CA 0.977 57.378 56.400 0.002 0.000 0.818 61 E CB -0.435 29.267 29.700 0.002 0.000 0.741 61 E HN 0.781 nan 8.360 nan 0.000 0.477 62 E N 0.000 120.201 120.200 0.001 0.000 2.725 62 E HA 0.000 4.350 4.350 0.000 0.000 0.291 62 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 62 E CB 0.000 29.701 29.700 0.001 0.000 0.812 62 E HN 0.000 nan 8.360 nan 0.000 0.440