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 1ype_1_I DATA FIRST_RESID 1 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.201 176.300 -0.165 0.000 2.045 1 D CA 0.000 53.962 54.000 -0.063 0.000 0.868 1 D CB 0.000 40.705 40.800 -0.158 0.000 0.688 2 F N 2.300 122.250 119.950 -0.000 0.000 2.427 2 F HA 0.279 4.806 4.527 -0.000 0.000 0.352 2 F C 1.393 177.193 175.800 -0.000 0.000 1.100 2 F CA -0.567 57.433 58.000 -0.000 0.000 1.191 2 F CB 0.909 39.909 39.000 -0.000 0.000 1.128 2 F HN -0.170 nan 8.300 nan 0.000 0.533 3 E N 2.466 122.728 120.200 0.105 0.000 2.442 3 E HA 0.167 4.516 4.350 -0.003 0.000 0.262 3 E C 0.149 176.810 176.600 0.101 0.000 1.004 3 E CA -0.198 56.246 56.400 0.074 0.000 0.928 3 E CB 0.623 30.346 29.700 0.040 0.000 0.937 3 E HN 0.711 nan 8.360 nan 0.000 0.446 4 E N 4.417 124.657 120.200 0.066 0.000 2.502 4 E HA 0.143 4.492 4.350 -0.003 0.000 0.261 4 E C 0.195 176.823 176.600 0.046 0.000 0.974 4 E CA 0.694 57.125 56.400 0.052 0.000 0.936 4 E CB -0.200 29.521 29.700 0.034 0.000 0.926 4 E HN 0.515 nan 8.360 nan 0.000 0.459 5 I N -0.760 119.834 120.570 0.039 0.000 2.577 5 I HA 0.686 4.855 4.170 -0.003 0.000 0.305 5 I C -2.242 173.886 176.117 0.019 0.000 0.986 5 I CA -2.668 58.650 61.300 0.030 0.000 1.189 5 I CB 1.595 39.611 38.000 0.026 0.000 1.355 5 I HN 0.230 nan 8.210 nan 0.000 0.476 6 P HA 0.089 nan 4.420 nan 0.000 0.260 6 P C 0.841 178.145 177.300 0.008 0.000 1.172 6 P CA 0.618 63.724 63.100 0.011 0.000 0.760 6 P CB 0.648 32.354 31.700 0.009 0.000 0.773 7 E N 1.976 122.180 120.200 0.007 0.000 2.187 7 E HA -0.179 4.169 4.350 -0.003 0.000 0.199 7 E C 1.138 177.740 176.600 0.002 0.000 1.004 7 E CA 1.951 58.354 56.400 0.004 0.000 0.813 7 E CB -1.376 28.326 29.700 0.004 0.000 0.736 7 E HN 0.795 nan 8.360 nan 0.000 0.468 10 L N 0.000 121.221 121.223 -0.004 0.000 2.949 10 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 10 L CA 0.000 54.836 54.840 -0.006 0.000 0.813 10 L CB 0.000 42.056 42.059 -0.005 0.000 0.961 10 L HN 0.000 nan 8.230 nan 0.000 0.502