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 1cho_1_E 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 0.267 109.067 108.800 -0.000 0.000 2.166 2 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.260 2 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.260 2 G C -0.207 174.693 174.900 -0.000 0.000 0.986 2 G CA 0.549 45.649 45.100 -0.000 0.000 0.683 2 G HN 2.086 10.376 8.290 -0.000 0.000 0.527 3 V N 1.193 121.107 119.914 -0.000 0.000 2.304 3 V HA 0.480 4.600 4.120 -0.000 0.000 0.278 3 V C -1.487 174.607 176.094 -0.000 0.000 1.018 3 V CA -1.782 60.518 62.300 -0.000 0.000 0.814 3 V CB 1.260 33.083 31.823 -0.000 0.000 1.021 3 V HN 0.205 8.395 8.190 -0.000 0.000 0.440 4 P HA 0.376 4.796 4.420 -0.000 0.000 0.271 4 P C 0.812 178.112 177.300 -0.000 0.000 1.218 4 P CA -0.321 62.779 63.100 -0.000 0.000 0.780 4 P CB 1.306 33.006 31.700 -0.000 0.000 0.901 5 A N 2.860 125.680 122.820 -0.000 0.000 2.014 5 A HA 0.036 4.356 4.320 -0.000 0.000 0.218 5 A C 0.970 178.554 177.584 -0.000 0.000 1.163 5 A CA 0.767 52.804 52.037 -0.000 0.000 0.652 5 A CB -0.576 18.424 19.000 -0.000 0.000 0.808 5 A HN 0.570 8.720 8.150 -0.000 0.000 0.449 6 I N 0.621 121.191 120.570 -0.000 0.000 2.330 6 I HA 0.241 4.411 4.170 -0.000 0.000 0.289 6 I C -0.526 175.591 176.117 -0.000 0.000 1.001 6 I CA -0.585 60.715 61.300 -0.000 0.000 1.193 6 I CB 1.412 39.412 38.000 -0.000 0.000 1.345 6 I HN 0.098 8.308 8.210 -0.000 0.000 0.461 7 Q N 7.255 127.055 119.800 -0.000 0.000 2.288 7 Q HA 0.361 4.701 4.340 -0.000 0.000 0.254 7 Q C -2.220 173.780 176.000 -0.000 0.000 0.932 7 Q CA -1.249 54.554 55.803 -0.000 0.000 0.902 7 Q CB 0.810 29.549 28.738 -0.000 0.000 1.203 7 Q HN 0.337 8.607 8.270 -0.000 0.000 0.415 8 P HA 0.092 4.512 4.420 -0.000 0.000 0.269 8 P C -1.280 176.020 177.300 -0.000 0.000 1.215 8 P CA -0.282 62.818 63.100 -0.000 0.000 0.780 8 P CB 0.660 32.360 31.700 -0.000 0.000 0.898 9 V N 3.234 123.148 119.914 -0.000 0.000 2.357 9 V HA 0.304 4.424 4.120 -0.000 0.000 0.281 9 V C 0.210 176.304 176.094 -0.000 0.000 1.015 9 V CA -0.340 61.960 62.300 -0.000 0.000 0.827 9 V CB 0.607 32.430 31.823 -0.000 0.000 1.018 9 V HN 0.401 8.591 8.190 -0.000 0.000 0.432 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