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 1yph_1_A DATA FIRST_RESID 1 DATA SEQUENCE CGVPAIQPVL 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 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 1 C C 0.000 174.990 174.990 -0.000 0.000 1.270 1 C CA 0.000 59.018 59.018 -0.000 0.000 1.963 1 C CB 0.000 27.740 27.740 -0.000 0.000 2.134 2 G N -0.103 108.697 108.800 -0.000 0.000 2.175 2 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.265 2 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.265 2 G C -0.174 174.726 174.900 -0.000 0.000 0.979 2 G CA 0.519 45.619 45.100 -0.000 0.000 0.663 2 G HN 2.015 10.305 8.290 -0.000 0.000 0.533 3 V N 1.819 121.733 119.914 -0.000 0.000 2.289 3 V HA 0.375 4.495 4.120 -0.000 0.000 0.272 3 V C -1.627 174.467 176.094 -0.000 0.000 1.026 3 V CA -1.547 60.753 62.300 -0.000 0.000 0.807 3 V CB 1.275 33.098 31.823 -0.000 0.000 1.044 3 V HN 0.187 8.377 8.190 -0.000 0.000 0.443 4 P HA 0.198 4.618 4.420 -0.000 0.000 0.265 4 P C 0.945 178.245 177.300 -0.000 0.000 1.193 4 P CA 0.020 63.120 63.100 -0.000 0.000 0.765 4 P CB 1.118 32.818 31.700 -0.000 0.000 0.823 5 A N 3.567 126.387 122.820 -0.000 0.000 1.969 5 A HA -0.033 4.287 4.320 -0.000 0.000 0.218 5 A C 0.988 178.572 177.584 -0.000 0.000 1.169 5 A CA 0.911 52.948 52.037 -0.000 0.000 0.635 5 A CB -0.629 18.371 19.000 -0.000 0.000 0.810 5 A HN 0.578 8.728 8.150 -0.000 0.000 0.445 6 I N 1.245 121.815 120.570 -0.000 0.000 2.306 6 I HA 0.137 4.307 4.170 -0.000 0.000 0.288 6 I C -0.443 175.674 176.117 -0.000 0.000 1.036 6 I CA -0.544 60.756 61.300 -0.000 0.000 1.221 6 I CB 1.190 39.190 38.000 -0.000 0.000 1.385 6 I HN 0.194 8.404 8.210 -0.000 0.000 0.472 7 Q N 7.145 126.945 119.800 -0.000 0.000 2.332 7 Q HA 0.275 4.615 4.340 -0.000 0.000 0.263 7 Q C -2.041 173.959 176.000 -0.000 0.000 0.979 7 Q CA -1.413 54.390 55.803 -0.000 0.000 0.885 7 Q CB 0.695 29.433 28.738 -0.000 0.000 1.218 7 Q HN 0.363 8.633 8.270 -0.000 0.000 0.405 8 P HA 0.164 4.584 4.420 -0.000 0.000 0.274 8 P C -0.823 176.477 177.300 -0.000 0.000 1.231 8 P CA -0.310 62.790 63.100 -0.000 0.000 0.790 8 P CB 0.693 32.393 31.700 -0.000 0.000 0.951 9 V N 3.586 123.500 119.914 -0.000 0.000 2.350 9 V HA 0.308 4.428 4.120 -0.000 0.000 0.285 9 V C 0.414 176.508 176.094 -0.000 0.000 1.014 9 V CA -0.330 61.970 62.300 -0.000 0.000 0.831 9 V CB 0.818 32.641 31.823 -0.000 0.000 1.000 9 V HN 0.429 8.619 8.190 -0.000 0.000 0.433 10 L N 0.000 121.223 121.223 -0.000 0.000 2.949 10 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 10 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 10 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 10 L HN 0.000 8.230 8.230 -0.000 0.000 0.502