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 1ggd_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 -0.015 108.785 108.800 -0.000 0.000 2.180 2 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.263 2 G HA3 -0.086 3.874 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 0.577 45.677 45.100 -0.000 0.000 0.692 2 G HN 2.015 10.305 8.290 -0.000 0.000 0.526 3 V N 1.586 121.500 119.914 -0.000 0.000 2.327 3 V HA 0.355 4.475 4.120 -0.000 0.000 0.272 3 V C -1.512 174.582 176.094 -0.000 0.000 1.019 3 V CA -1.519 60.781 62.300 -0.000 0.000 0.814 3 V CB 1.236 33.059 31.823 -0.000 0.000 1.040 3 V HN 0.234 8.424 8.190 -0.000 0.000 0.440 4 P HA 0.264 4.684 4.420 -0.000 0.000 0.266 4 P C 0.936 178.236 177.300 -0.000 0.000 1.195 4 P CA -0.073 63.028 63.100 -0.000 0.000 0.768 4 P CB 1.150 32.850 31.700 -0.000 0.000 0.838 5 A N 3.089 125.909 122.820 -0.000 0.000 1.968 5 A HA 0.005 4.325 4.320 -0.000 0.000 0.217 5 A C 0.976 178.560 177.584 -0.000 0.000 1.169 5 A CA 0.817 52.854 52.037 -0.000 0.000 0.638 5 A CB -0.530 18.470 19.000 -0.000 0.000 0.812 5 A HN 0.580 8.730 8.150 -0.000 0.000 0.446 6 I N 0.877 121.447 120.570 -0.000 0.000 2.330 6 I HA 0.137 4.307 4.170 -0.000 0.000 0.286 6 I C -0.397 175.720 176.117 -0.000 0.000 1.025 6 I CA -0.337 60.963 61.300 -0.000 0.000 1.197 6 I CB 1.332 39.332 38.000 -0.000 0.000 1.358 6 I HN 0.244 8.454 8.210 -0.000 0.000 0.467 7 Q N 7.480 127.280 119.800 -0.000 0.000 2.274 7 Q HA 0.161 4.501 4.340 -0.000 0.000 0.280 7 Q C -1.963 174.037 176.000 -0.000 0.000 1.047 7 Q CA -1.346 54.457 55.803 -0.000 0.000 0.907 7 Q CB 0.440 29.178 28.738 -0.000 0.000 1.171 7 Q HN 0.374 8.644 8.270 -0.000 0.000 0.381 8 P HA 0.095 4.515 4.420 -0.000 0.000 0.275 8 P C -1.112 176.188 177.300 -0.000 0.000 1.228 8 P CA -0.213 62.886 63.100 -0.000 0.000 0.786 8 P CB 0.856 32.556 31.700 -0.000 0.000 0.927 9 V N 3.602 123.516 119.914 -0.000 0.000 2.407 9 V HA 0.280 4.400 4.120 -0.000 0.000 0.291 9 V C 0.465 176.559 176.094 -0.000 0.000 1.018 9 V CA -0.420 61.880 62.300 -0.000 0.000 0.842 9 V CB 1.012 32.836 31.823 -0.000 0.000 0.996 9 V HN 0.412 8.602 8.190 -0.000 0.000 0.426 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