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 1sem_1_C DATA FIRST_RESID 2 DATA SEQUENCE PPPVPPR 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 2 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 2 P C 0.000 177.300 177.300 -0.000 0.000 1.155 2 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 2 P CB 0.000 31.700 31.700 -0.000 0.000 0.726 3 P HA 0.390 4.810 4.420 -0.000 0.000 0.272 3 P C -2.475 174.825 177.300 -0.000 0.000 1.240 3 P CA -0.663 62.437 63.100 -0.000 0.000 0.791 3 P CB -0.479 31.221 31.700 -0.000 0.000 0.978 4 P HA 0.116 4.536 4.420 -0.000 0.000 0.271 4 P C -0.565 176.735 177.300 -0.000 0.000 1.218 4 P CA -0.320 62.780 63.100 -0.000 0.000 0.780 4 P CB 0.340 32.040 31.700 -0.000 0.000 0.901 5 V N 5.082 124.996 119.914 -0.000 0.000 2.508 5 V HA 0.117 4.237 4.120 -0.000 0.000 0.281 5 V C -1.643 174.451 176.094 -0.000 0.000 1.041 5 V CA -1.107 61.193 62.300 -0.000 0.000 1.016 5 V CB 0.002 31.825 31.823 -0.000 0.000 0.984 5 V HN 0.659 8.849 8.190 -0.000 0.000 0.478 6 P HA 0.058 4.478 4.420 -0.000 0.000 0.267 6 P C -2.487 174.813 177.300 -0.000 0.000 1.195 6 P CA -0.683 62.417 63.100 -0.000 0.000 0.773 6 P CB -0.338 31.362 31.700 -0.000 0.000 0.837 7 P HA -0.050 4.370 4.420 -0.000 0.000 0.247 7 P C -0.671 176.630 177.300 -0.000 0.000 1.141 7 P CA 0.693 63.793 63.100 -0.000 0.000 0.858 7 P CB 0.350 32.050 31.700 -0.000 0.000 0.804 8 R N 0.000 120.500 120.500 -0.000 0.000 2.786 8 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 8 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 8 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 8 R HN 0.000 8.270 8.270 -0.000 0.000 0.535