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 2jh5_1_H DATA FIRST_RESID 55 DATA SEQUENCE DFEEIPEEXL 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 0.000 176.207 176.300 -0.156 0.000 2.045 55 D CA 0.000 53.952 54.000 -0.080 0.000 0.868 55 D CB 0.000 40.771 40.800 -0.049 0.000 0.688 56 F N 2.603 122.553 119.950 -0.000 0.000 2.427 56 F HA 0.310 4.837 4.527 -0.000 0.000 0.352 56 F C 0.938 176.738 175.800 -0.000 0.000 1.100 56 F CA -0.090 57.910 58.000 -0.000 0.000 1.191 56 F CB 1.000 40.000 39.000 -0.000 0.000 1.128 56 F HN -0.113 nan 8.300 nan 0.000 0.533 57 E N 2.838 123.138 120.200 0.167 0.000 2.316 57 E HA 0.069 4.419 4.350 0.000 0.000 0.275 57 E C -0.592 176.076 176.600 0.114 0.000 1.029 57 E CA -0.807 55.654 56.400 0.102 0.000 0.871 57 E CB 0.577 30.312 29.700 0.059 0.000 1.022 57 E HN 0.471 nan 8.360 nan 0.000 0.418 58 E N 3.093 123.338 120.200 0.075 0.000 2.608 58 E HA -0.021 4.329 4.350 0.000 0.000 0.259 58 E C -0.043 176.584 176.600 0.045 0.000 0.951 58 E CA 0.556 56.987 56.400 0.052 0.000 0.945 58 E CB -0.030 29.691 29.700 0.035 0.000 0.916 58 E HN 0.406 nan 8.360 nan 0.000 0.477 59 I N -0.276 120.314 120.570 0.034 0.000 2.577 59 I HA 0.566 4.736 4.170 0.000 0.000 0.305 59 I C -1.988 174.138 176.117 0.015 0.000 0.986 59 I CA -2.823 58.493 61.300 0.026 0.000 1.189 59 I CB 0.903 38.915 38.000 0.019 0.000 1.355 59 I HN 0.211 nan 8.210 nan 0.000 0.476 60 P HA -0.023 nan 4.420 nan 0.000 0.264 60 P C 0.235 177.537 177.300 0.004 0.000 1.179 60 P CA 0.038 63.143 63.100 0.008 0.000 0.763 60 P CB 0.457 32.162 31.700 0.007 0.000 0.806 61 E N 2.016 122.218 120.200 0.003 0.000 2.338 61 E HA -0.132 4.218 4.350 0.000 0.000 0.197 61 E C 0.623 177.222 176.600 -0.001 0.000 1.007 61 E CA 0.189 56.589 56.400 0.000 0.000 0.849 61 E CB -0.031 29.669 29.700 0.001 0.000 0.774 61 E HN 0.668 nan 8.360 nan 0.000 0.506 64 L N 0.000 121.217 121.223 -0.009 0.000 2.949 64 L HA 0.000 4.340 4.340 0.000 0.000 0.249 64 L CA 0.000 54.833 54.840 -0.011 0.000 0.813 64 L CB 0.000 42.052 42.059 -0.012 0.000 0.961 64 L HN 0.000 nan 8.230 nan 0.000 0.502