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 3bew_1_C DATA FIRST_RESID 1 DATA SEQUENCE REVDEQLLSV 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 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 1 R C 0.000 176.300 176.300 -0.000 0.000 0.893 1 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 1 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 2 E N 0.664 120.864 120.200 -0.000 0.000 2.322 2 E HA 0.399 4.749 4.350 -0.000 0.000 0.257 2 E C -0.325 176.275 176.600 -0.000 0.000 1.155 2 E CA -0.709 55.691 56.400 -0.000 0.000 0.936 2 E CB 1.148 30.848 29.700 -0.000 0.000 1.130 2 E HN 0.321 8.681 8.360 -0.000 0.000 0.465 3 V N 0.727 120.641 119.914 -0.000 0.000 2.904 3 V HA 0.118 4.238 4.120 -0.000 0.000 0.305 3 V C 0.209 176.303 176.094 -0.000 0.000 1.067 3 V CA -0.916 61.384 62.300 -0.000 0.000 1.044 3 V CB 1.086 32.909 31.823 -0.000 0.000 1.050 3 V HN 0.702 8.892 8.190 -0.000 0.000 0.475 4 D N 1.742 122.142 120.400 -0.000 0.000 2.662 4 D HA -0.070 4.570 4.640 -0.000 0.000 0.233 4 D C 1.175 177.475 176.300 -0.000 0.000 1.129 4 D CA 0.546 54.547 54.000 -0.000 0.000 0.851 4 D CB 0.795 41.595 40.800 -0.000 0.000 1.152 4 D HN 0.725 9.095 8.370 -0.000 0.000 0.507 5 E N 2.331 122.531 120.200 -0.000 0.000 2.086 5 E HA -0.303 4.047 4.350 -0.000 0.000 0.205 5 E C 1.728 178.328 176.600 -0.000 0.000 1.027 5 E CA 1.459 57.859 56.400 -0.000 0.000 0.830 5 E CB -0.082 29.618 29.700 -0.000 0.000 0.751 5 E HN 0.528 8.888 8.360 -0.000 0.000 0.456 6 Q N -0.014 119.786 119.800 -0.000 0.000 2.217 6 Q HA -0.147 4.193 4.340 -0.000 0.000 0.209 6 Q C 2.149 178.149 176.000 -0.000 0.000 0.988 6 Q CA 1.095 56.898 55.803 -0.000 0.000 0.878 6 Q CB -0.242 28.496 28.738 -0.000 0.000 0.909 6 Q HN 0.433 8.703 8.270 -0.000 0.000 0.424 7 L N -0.009 121.214 121.223 -0.000 0.000 2.622 7 L HA -0.051 4.289 4.340 -0.000 0.000 0.233 7 L C 1.575 178.445 176.870 -0.000 0.000 1.156 7 L CA 0.207 55.047 54.840 -0.000 0.000 0.866 7 L CB -0.128 41.931 42.059 -0.000 0.000 0.980 7 L HN 0.114 8.344 8.230 -0.000 0.000 0.448 8 L N -1.007 120.216 121.223 -0.000 0.000 2.667 8 L HA 0.146 4.486 4.340 -0.000 0.000 0.232 8 L C 1.078 177.948 176.870 -0.000 0.000 1.138 8 L CA -0.186 54.654 54.840 -0.000 0.000 0.921 8 L CB -0.001 42.058 42.059 -0.000 0.000 1.180 8 L HN 0.185 8.415 8.230 -0.000 0.000 0.487 9 S N 0.982 116.682 115.700 -0.000 0.000 2.523 9 S HA 0.442 4.912 4.470 -0.000 0.000 0.275 9 S C 0.073 174.673 174.600 -0.000 0.000 1.281 9 S CA -0.758 57.442 58.200 -0.000 0.000 1.050 9 S CB 1.546 64.746 63.200 -0.000 0.000 0.937 9 S HN 0.106 8.416 8.310 -0.000 0.000 0.492 10 V N 0.000 119.914 119.914 -0.000 0.000 2.409 10 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 10 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 10 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 10 V HN 0.000 8.190 8.190 -0.000 0.000 0.556