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 1i1y_1_C DATA FIRST_RESID 1 DATA SEQUENCE YLKEPVHGV 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 Y HA 0.000 nan 4.550 nan 0.000 0.201 1 Y C 0.000 175.900 175.900 0.000 0.000 1.272 1 Y CA 0.000 58.100 58.100 0.000 0.000 1.940 1 Y CB 0.000 38.460 38.460 0.001 0.000 1.050 2 L N 4.794 125.883 121.223 -0.222 0.000 2.452 2 L HA 0.239 4.581 4.340 0.003 0.000 0.267 2 L C 0.339 177.117 176.870 -0.153 0.000 1.188 2 L CA -0.221 54.528 54.840 -0.151 0.000 0.821 2 L CB 0.599 42.565 42.059 -0.154 0.000 1.102 2 L HN 0.616 nan 8.230 nan 0.000 0.470 3 K N 2.456 122.824 120.400 -0.052 0.000 2.102 3 K HA 0.370 4.692 4.320 0.003 0.000 0.244 3 K C -0.839 175.728 176.600 -0.054 0.000 1.021 3 K CA -0.240 56.036 56.287 -0.018 0.000 0.913 3 K CB 0.962 33.469 32.500 0.013 0.000 1.062 3 K HN 0.660 nan 8.250 nan 0.000 0.485 4 E N 0.846 121.027 120.200 -0.033 0.000 2.400 4 E HA 0.385 4.737 4.350 0.003 0.000 0.285 4 E C -2.607 173.973 176.600 -0.034 0.000 1.005 4 E CA -1.646 54.721 56.400 -0.054 0.000 0.816 4 E CB 0.817 30.475 29.700 -0.070 0.000 1.220 4 E HN 0.467 nan 8.360 nan 0.000 0.426 5 P HA 0.370 nan 4.420 nan 0.000 0.297 5 P C -0.827 176.340 177.300 -0.222 0.000 1.303 5 P CA -0.675 62.318 63.100 -0.178 0.000 0.753 5 P CB 0.486 31.999 31.700 -0.312 0.000 1.281 6 V N 0.238 119.978 119.914 -0.289 0.000 2.447 6 V HA 0.220 4.342 4.120 0.003 0.000 0.292 6 V C -0.203 175.747 176.094 -0.241 0.000 1.021 6 V CA -0.659 61.529 62.300 -0.187 0.000 0.850 6 V CB 0.825 32.598 31.823 -0.084 0.000 1.005 6 V HN 0.516 nan 8.190 nan 0.000 0.426 7 H N 2.628 121.696 119.070 -0.004 0.000 2.487 7 H HA 0.450 5.007 4.556 0.002 0.000 0.333 7 H C 0.661 175.987 175.328 -0.003 0.000 1.114 7 H CA -0.055 55.991 56.048 -0.003 0.000 1.310 7 H CB 1.996 31.757 29.762 -0.001 0.000 1.462 7 H HN 0.779 nan 8.280 nan 0.000 0.516 8 G N 1.375 110.235 108.800 0.101 0.000 2.544 8 G HA2 0.280 4.241 3.960 0.003 0.000 0.242 8 G HA3 0.280 4.241 3.960 0.003 0.000 0.242 8 G C 0.690 175.623 174.900 0.055 0.000 1.247 8 G CA -0.363 44.770 45.100 0.056 0.000 0.840 8 G HN 0.535 nan 8.290 nan 0.000 0.578 9 V N 0.000 119.934 119.914 0.034 0.000 2.409 9 V HA 0.000 4.122 4.120 0.003 0.000 0.244 9 V CA 0.000 62.315 62.300 0.024 0.000 1.235 9 V CB 0.000 31.833 31.823 0.017 0.000 1.184 9 V HN 0.000 nan 8.190 nan 0.000 0.556