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 1hl3_1_B DATA FIRST_RESID 1 DATA SEQUENCE PIDLSKK 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 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 1 P C 0.000 177.300 177.300 -0.000 0.000 1.155 1 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 1 P CB 0.000 31.700 31.700 -0.000 0.000 0.726 2 I N 1.463 122.033 120.570 -0.000 0.000 2.416 2 I HA 0.095 4.265 4.170 -0.000 0.000 0.288 2 I C 0.157 176.274 176.117 -0.000 0.000 1.051 2 I CA -0.156 61.145 61.300 -0.000 0.000 1.375 2 I CB 0.780 38.780 38.000 -0.000 0.000 1.407 2 I HN 0.011 8.221 8.210 -0.000 0.000 0.516 3 D N 7.409 127.809 120.400 -0.000 0.000 2.435 3 D HA 0.158 4.798 4.640 -0.000 0.000 0.230 3 D C 0.440 176.740 176.300 -0.000 0.000 1.215 3 D CA 0.076 54.076 54.000 -0.000 0.000 0.947 3 D CB 0.365 41.165 40.800 -0.000 0.000 1.048 3 D HN 0.418 8.788 8.370 -0.000 0.000 0.512 4 L N 2.196 123.419 121.223 -0.000 0.000 2.728 4 L HA 0.188 4.528 4.340 -0.000 0.000 0.235 4 L C 0.350 177.220 176.870 -0.000 0.000 1.197 4 L CA -0.233 54.608 54.840 -0.000 0.000 0.992 4 L CB -0.036 42.023 42.059 -0.000 0.000 1.263 4 L HN 0.214 8.444 8.230 -0.000 0.000 0.484 5 S N 0.744 116.444 115.700 -0.000 0.000 2.531 5 S HA 0.119 4.589 4.470 -0.000 0.000 0.279 5 S C 0.609 175.209 174.600 -0.000 0.000 1.305 5 S CA -0.465 57.735 58.200 -0.000 0.000 1.058 5 S CB 0.655 63.855 63.200 -0.000 0.000 0.899 5 S HN 0.090 8.400 8.310 -0.000 0.000 0.493 6 K N 3.439 123.839 120.400 -0.000 0.000 1.948 6 K HA 0.007 4.327 4.320 -0.000 0.000 0.231 6 K C 0.484 177.084 176.600 -0.000 0.000 1.136 6 K CA 0.398 56.684 56.287 -0.000 0.000 1.185 6 K CB -0.853 31.647 32.500 -0.000 0.000 1.090 6 K HN 0.605 8.855 8.250 -0.000 0.000 0.302 7 K N 0.000 120.400 120.400 -0.000 0.000 2.780 7 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 7 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 7 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 7 K HN 0.000 8.250 8.250 -0.000 0.000 0.543