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 3ma3_1_B DATA FIRST_RESID 1 DATA SEQUENCE KRRRHPS 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.603 176.600 0.005 0.000 0.988 1 K CA 0.000 56.288 56.287 0.002 0.000 0.838 1 K CB 0.000 32.504 32.500 0.007 0.000 1.064 2 R N 2.945 123.449 120.500 0.006 0.000 2.347 2 R HA 0.211 4.551 4.340 0.000 0.000 0.304 2 R C -0.595 175.695 176.300 -0.016 0.000 1.072 2 R CA -0.169 55.939 56.100 0.012 0.000 0.980 2 R CB 0.585 30.895 30.300 0.017 0.000 0.986 2 R HN 0.392 nan 8.270 nan 0.000 0.448 3 R N 2.628 123.105 120.500 -0.038 0.000 2.799 3 R HA 0.452 4.793 4.340 0.000 0.000 0.270 3 R C -1.017 175.172 176.300 -0.184 0.000 1.010 3 R CA -1.132 54.889 56.100 -0.132 0.000 0.916 3 R CB 1.290 31.462 30.300 -0.212 0.000 1.228 3 R HN 0.448 nan 8.270 nan 0.000 0.469 4 R N 0.541 120.942 120.500 -0.165 0.000 2.615 4 R HA 0.247 4.587 4.340 0.000 0.000 0.270 4 R C -0.766 175.378 176.300 -0.260 0.000 1.081 4 R CA -0.438 55.611 56.100 -0.085 0.000 1.154 4 R CB 0.537 30.816 30.300 -0.035 0.000 1.063 4 R HN 0.603 nan 8.270 nan 0.000 0.519 5 H N 1.013 120.083 119.070 -0.000 0.000 2.970 5 H HA 0.270 4.826 4.556 -0.000 0.000 0.315 5 H C -2.045 173.283 175.328 -0.000 0.000 0.992 5 H CA -1.712 54.336 56.048 -0.000 0.000 1.363 5 H CB 0.713 30.475 29.762 -0.000 0.000 1.532 5 H HN 0.432 nan 8.280 nan 0.000 0.514 6 P HA 0.171 nan 4.420 nan 0.000 0.270 6 P C 0.051 177.384 177.300 0.055 0.000 1.223 6 P CA -0.307 62.825 63.100 0.054 0.000 0.785 6 P CB 0.920 32.636 31.700 0.028 0.000 0.923 7 S N 0.000 115.721 115.700 0.035 0.000 2.498 7 S HA 0.000 4.470 4.470 0.000 0.000 0.327 7 S CA 0.000 58.215 58.200 0.025 0.000 1.107 7 S CB 0.000 63.211 63.200 0.018 0.000 0.593 7 S HN 0.000 nan 8.310 nan 0.000 0.517