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 1qow_1_B DATA FIRST_RESID 1 DATA SEQUENCE CXFXLPGGGG VCXLXXECI 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 nan 4.460 nan 0.000 0.325 1 C C 0.000 175.005 174.990 0.025 0.000 1.270 1 C CA 0.000 59.035 59.018 0.028 0.000 1.963 1 C CB 0.000 27.767 27.740 0.044 0.000 2.134 6 P HA 0.096 nan 4.420 nan 0.000 0.266 6 P C 0.630 177.917 177.300 -0.022 0.000 1.195 6 P CA 0.212 63.290 63.100 -0.037 0.000 0.768 6 P CB 0.672 32.346 31.700 -0.043 0.000 0.838 7 G N 1.503 110.296 108.800 -0.012 0.000 2.265 7 G HA2 0.274 4.241 3.960 0.013 0.000 0.240 7 G HA3 0.274 4.241 3.960 0.013 0.000 0.240 7 G C 1.116 176.010 174.900 -0.010 0.000 1.270 7 G CA 0.270 45.365 45.100 -0.008 0.000 0.901 7 G HN 0.923 nan 8.290 nan 0.000 0.507 8 G N 0.839 109.633 108.800 -0.009 0.000 2.179 8 G HA2 0.145 4.112 3.960 0.013 0.000 0.260 8 G HA3 0.145 4.112 3.960 0.013 0.000 0.260 8 G C 1.522 176.414 174.900 -0.013 0.000 0.977 8 G CA 0.987 46.081 45.100 -0.010 0.000 0.641 8 G HN 2.674 nan 8.290 nan 0.000 0.533 9 G N -1.021 107.768 108.800 -0.017 0.000 2.136 9 G HA2 0.211 4.179 3.960 0.013 0.000 0.242 9 G HA3 0.211 4.179 3.960 0.013 0.000 0.242 9 G C 1.430 176.316 174.900 -0.023 0.000 0.989 9 G CA 0.917 46.005 45.100 -0.020 0.000 0.682 9 G HN 2.083 nan 8.290 nan 0.000 0.522 10 G N -1.147 107.638 108.800 -0.025 0.000 2.653 10 G HA2 0.540 4.508 3.960 0.013 0.000 0.265 10 G HA3 0.540 4.508 3.960 0.013 0.000 0.265 10 G C 0.552 175.430 174.900 -0.038 0.000 1.237 10 G CA 0.074 45.158 45.100 -0.027 0.000 0.946 10 G HN 0.956 nan 8.290 nan 0.000 0.522 11 V N 0.011 119.902 119.914 -0.037 0.000 2.529 11 V HA 0.078 4.205 4.120 0.013 0.000 0.292 11 V C 1.263 177.317 176.094 -0.066 0.000 1.028 11 V CA -0.671 61.601 62.300 -0.047 0.000 1.074 11 V CB 0.275 32.076 31.823 -0.037 0.000 0.958 11 V HN 0.871 nan 8.190 nan 0.000 0.481 18 C N 0.693 120.008 119.300 0.024 0.000 2.769 18 C HA 0.437 4.905 4.460 0.013 0.000 0.086 18 C C 1.021 176.028 174.990 0.028 0.000 2.496 18 C CA -0.625 58.413 59.018 0.034 0.000 1.923 18 C CB -0.336 27.414 27.740 0.017 0.000 2.940 18 C HN 0.161 nan 8.230 nan 0.000 0.347 19 I N 0.000 120.582 120.570 0.021 0.000 2.984 19 I HA 0.000 4.178 4.170 0.013 0.000 0.288 19 I CA 0.000 61.310 61.300 0.017 0.000 1.566 19 I CB 0.000 38.008 38.000 0.014 0.000 1.214 19 I HN 0.000 nan 8.210 nan 0.000 0.494