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 3iet_1_X DATA FIRST_RESID 1 DATA SEQUENCE GXKPPLEEL 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 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.900 174.900 -0.000 0.000 0.946 1 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 4 P HA 0.514 4.934 4.420 -0.000 0.000 0.280 4 P C -2.763 174.537 177.300 -0.000 0.000 1.272 4 P CA -1.362 61.738 63.100 -0.000 0.000 0.819 4 P CB 0.039 31.738 31.700 -0.000 0.000 1.122 5 P HA 0.059 4.479 4.420 -0.000 0.000 0.272 5 P C 0.730 178.030 177.300 -0.000 0.000 1.240 5 P CA -0.497 62.603 63.100 -0.000 0.000 0.791 5 P CB 0.217 31.917 31.700 -0.000 0.000 0.978 6 L N 0.273 121.496 121.223 -0.000 0.000 2.261 6 L HA -0.153 4.187 4.340 -0.000 0.000 0.216 6 L C 1.443 178.313 176.870 -0.000 0.000 1.114 6 L CA 1.688 56.529 54.840 -0.000 0.000 0.777 6 L CB -1.758 40.301 42.059 -0.000 0.000 0.910 6 L HN 0.343 8.573 8.230 -0.000 0.000 0.440 7 E N -0.113 120.087 120.200 -0.000 0.000 2.502 7 E HA -0.086 4.264 4.350 -0.000 0.000 0.194 7 E C 0.731 177.331 176.600 -0.000 0.000 1.062 7 E CA 0.512 56.912 56.400 -0.000 0.000 0.867 7 E CB -0.246 29.454 29.700 -0.000 0.000 0.888 7 E HN 0.712 9.072 8.360 -0.000 0.000 0.510 8 E N 0.445 120.645 120.200 -0.000 0.000 2.562 8 E HA 0.152 4.502 4.350 -0.000 0.000 0.214 8 E C 0.388 176.988 176.600 -0.000 0.000 0.979 8 E CA -0.405 55.995 56.400 -0.000 0.000 1.002 8 E CB 0.420 30.120 29.700 -0.000 0.000 1.048 8 E HN 0.105 8.465 8.360 -0.000 0.000 0.488 9 L N 0.000 121.223 121.223 -0.000 0.000 2.949 9 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 9 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 9 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 9 L HN 0.000 8.230 8.230 -0.000 0.000 0.502