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 1ab9_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 0.008 108.808 108.800 -0.000 0.000 2.180 2 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.263 2 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.263 2 G C -0.155 174.745 174.900 -0.000 0.000 0.989 2 G CA 0.580 45.680 45.100 -0.000 0.000 0.692 2 G HN 1.995 10.285 8.290 -0.000 0.000 0.526 3 V N 1.498 121.412 119.914 -0.000 0.000 2.289 3 V HA 0.358 4.478 4.120 -0.000 0.000 0.272 3 V C -1.428 174.666 176.094 -0.000 0.000 1.026 3 V CA -1.522 60.778 62.300 -0.000 0.000 0.807 3 V CB 1.214 33.037 31.823 -0.000 0.000 1.044 3 V HN 0.222 8.412 8.190 -0.000 0.000 0.443 4 P HA 0.279 4.699 4.420 -0.000 0.000 0.268 4 P C 0.923 178.223 177.300 -0.000 0.000 1.205 4 P CA -0.094 63.006 63.100 -0.000 0.000 0.771 4 P CB 1.159 32.858 31.700 -0.000 0.000 0.858 5 A N 2.939 125.759 122.820 -0.000 0.000 1.968 5 A HA 0.019 4.339 4.320 -0.000 0.000 0.217 5 A C 0.934 178.518 177.584 -0.000 0.000 1.169 5 A CA 0.837 52.874 52.037 -0.000 0.000 0.638 5 A CB -0.514 18.486 19.000 -0.000 0.000 0.812 5 A HN 0.569 8.719 8.150 -0.000 0.000 0.446 6 I N 1.115 121.685 120.570 -0.000 0.000 2.328 6 I HA 0.130 4.300 4.170 -0.000 0.000 0.287 6 I C -0.513 175.604 176.117 -0.000 0.000 1.012 6 I CA -0.367 60.933 61.300 -0.000 0.000 1.195 6 I CB 1.433 39.433 38.000 -0.000 0.000 1.350 6 I HN 0.281 8.491 8.210 -0.000 0.000 0.464 7 Q N 7.586 127.386 119.800 -0.000 0.000 2.311 7 Q HA 0.210 4.550 4.340 -0.000 0.000 0.272 7 Q C -1.996 174.004 176.000 -0.000 0.000 1.012 7 Q CA -1.517 54.286 55.803 -0.000 0.000 0.891 7 Q CB 0.238 28.976 28.738 -0.000 0.000 1.201 7 Q HN 0.390 8.660 8.270 -0.000 0.000 0.391 8 P HA 0.117 4.537 4.420 -0.000 0.000 0.275 8 P C -0.950 176.350 177.300 -0.000 0.000 1.228 8 P CA -0.230 62.870 63.100 -0.000 0.000 0.786 8 P CB 0.886 32.586 31.700 -0.000 0.000 0.927 9 V N 3.932 123.846 119.914 -0.000 0.000 2.378 9 V HA 0.282 4.402 4.120 -0.000 0.000 0.288 9 V C 0.636 176.730 176.094 -0.000 0.000 1.016 9 V CA -0.477 61.823 62.300 -0.000 0.000 0.840 9 V CB 1.063 32.886 31.823 -0.000 0.000 0.994 9 V HN 0.425 8.615 8.190 -0.000 0.000 0.431 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