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 1o3p_1_A DATA FIRST_RESID 9 DATA SEQUENCE LKFQCGQK 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 9 L HA 0.000 4.280 4.340 -0.099 0.000 0.249 9 L C 0.000 176.773 176.870 -0.162 0.000 1.165 9 L CA 0.000 54.773 54.840 -0.112 0.000 0.813 9 L CB 0.000 42.019 42.059 -0.067 0.000 0.961 10 K N -0.054 120.259 120.400 -0.145 0.000 2.346 10 K HA 0.295 4.489 4.320 -0.210 0.000 0.238 10 K C -1.473 175.027 176.600 -0.166 0.000 1.039 10 K CA -0.594 55.608 56.287 -0.143 0.000 0.861 10 K CB 1.887 34.374 32.500 -0.022 0.000 1.278 10 K HN -0.417 7.773 8.250 -0.101 0.000 0.460 11 F N -0.125 119.825 119.950 -0.000 0.000 2.399 11 F HA 0.114 4.641 4.527 -0.000 0.000 0.342 11 F C 0.250 176.050 175.800 -0.000 0.000 1.106 11 F CA -0.023 57.977 58.000 -0.000 0.000 1.196 11 F CB 0.888 39.888 39.000 -0.000 0.000 1.163 11 F HN -0.071 8.348 8.300 0.199 0.000 0.547 12 Q N 2.866 122.781 119.800 0.193 0.000 2.616 12 Q HA 0.298 4.695 4.340 0.095 0.000 0.250 12 Q C -0.837 175.227 176.000 0.106 0.000 0.991 12 Q CA -1.430 54.437 55.803 0.106 0.000 0.707 12 Q CB 1.433 30.207 28.738 0.061 0.000 1.247 12 Q HN 0.270 8.668 8.270 0.212 0.000 0.491 13 C N 1.274 120.628 119.300 0.089 0.000 2.550 13 C HA -0.211 4.287 4.460 0.063 0.000 0.406 13 C C 1.524 176.539 174.990 0.042 0.000 1.366 13 C CA 1.596 60.646 59.018 0.053 0.000 1.712 13 C CB -1.020 26.730 27.740 0.017 0.000 2.613 13 C HN 0.776 9.057 8.230 0.086 0.000 0.608 14 G N 4.708 113.529 108.800 0.036 0.000 2.284 14 G HA2 -0.347 3.626 3.960 0.021 0.000 0.247 14 G HA3 -0.347 3.626 3.960 0.022 0.000 0.247 14 G C -0.891 174.028 174.900 0.031 0.000 1.012 14 G CA 0.119 45.235 45.100 0.027 0.000 0.618 14 G HN 0.401 8.713 8.290 0.036 0.000 0.521 15 Q N 2.280 122.104 119.800 0.040 0.000 2.261 15 Q HA 0.086 4.441 4.340 0.025 0.000 0.252 15 Q C -0.456 175.564 176.000 0.033 0.000 0.915 15 Q CA 0.182 56.005 55.803 0.033 0.000 0.915 15 Q CB 0.801 29.558 28.738 0.033 0.000 1.204 15 Q HN -0.400 7.821 8.270 0.052 0.080 0.421 16 K N 0.000 120.414 120.400 0.023 0.000 2.780 16 K HA 0.000 4.335 4.320 0.025 0.000 0.191 16 K CA 0.000 56.299 56.287 0.020 0.000 0.838 16 K CB 0.000 32.509 32.500 0.015 0.000 1.064 16 K HN 0.000 8.261 8.250 0.019 0.000 0.543