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 1hja_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 0.380 109.180 108.800 -0.000 0.000 2.175 2 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.265 2 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.265 2 G C -0.140 174.760 174.900 -0.000 0.000 0.979 2 G CA 0.565 45.665 45.100 -0.000 0.000 0.663 2 G HN 2.053 10.343 8.290 -0.000 0.000 0.533 3 V N 2.577 122.491 119.914 -0.000 0.000 2.266 3 V HA 0.385 4.505 4.120 -0.000 0.000 0.271 3 V C -1.246 174.848 176.094 -0.000 0.000 1.032 3 V CA -1.522 60.778 62.300 -0.000 0.000 0.806 3 V CB 1.212 33.035 31.823 -0.000 0.000 1.052 3 V HN 0.305 8.495 8.190 -0.000 0.000 0.449 4 P HA 0.209 4.629 4.420 -0.000 0.000 0.268 4 P C 0.801 178.101 177.300 -0.000 0.000 1.205 4 P CA -0.085 63.014 63.100 -0.000 0.000 0.771 4 P CB 1.603 33.303 31.700 -0.000 0.000 0.858 5 A N 3.823 126.643 122.820 -0.000 0.000 1.929 5 A HA -0.004 4.316 4.320 -0.000 0.000 0.216 5 A C 1.270 178.854 177.584 -0.000 0.000 1.176 5 A CA 0.759 52.796 52.037 -0.000 0.000 0.628 5 A CB -0.530 18.470 19.000 -0.000 0.000 0.816 5 A HN 0.598 8.748 8.150 -0.000 0.000 0.444 6 I N 1.369 121.939 120.570 -0.000 0.000 2.307 6 I HA 0.143 4.313 4.170 -0.000 0.000 0.289 6 I C -0.524 175.593 176.117 -0.000 0.000 1.021 6 I CA -0.612 60.688 61.300 -0.000 0.000 1.224 6 I CB 1.185 39.185 38.000 -0.000 0.000 1.376 6 I HN 0.197 8.407 8.210 -0.000 0.000 0.470 7 Q N 7.753 127.553 119.800 -0.000 0.000 2.304 7 Q HA 0.292 4.632 4.340 -0.000 0.000 0.260 7 Q C -2.001 173.999 176.000 -0.000 0.000 0.965 7 Q CA -1.531 54.272 55.803 -0.000 0.000 0.898 7 Q CB 0.588 29.326 28.738 -0.000 0.000 1.196 7 Q HN 0.396 8.666 8.270 -0.000 0.000 0.402 8 P HA 0.141 4.561 4.420 -0.000 0.000 0.275 8 P C -0.780 176.520 177.300 -0.000 0.000 1.227 8 P CA -0.263 62.837 63.100 -0.000 0.000 0.781 8 P CB 0.765 32.465 31.700 -0.000 0.000 0.906 9 V N 4.264 124.178 119.914 -0.000 0.000 2.293 9 V HA 0.249 4.370 4.120 -0.000 0.000 0.275 9 V C 0.680 176.774 176.094 -0.000 0.000 1.021 9 V CA -0.384 61.916 62.300 -0.000 0.000 0.815 9 V CB 0.557 32.380 31.823 -0.000 0.000 1.025 9 V HN 0.451 8.641 8.190 -0.000 0.000 0.448 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