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 3b3i_1_C DATA FIRST_RESID 1 DATA SEQUENCE RRKWXRWHL 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 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.296 176.300 -0.006 0.000 0.893 1 R CA 0.000 56.096 56.100 -0.007 0.000 0.921 1 R CB 0.000 30.303 30.300 0.006 0.000 0.687 2 R N 2.058 122.541 120.500 -0.028 0.000 2.577 2 R HA 0.254 4.593 4.340 -0.000 0.000 0.269 2 R C -0.527 175.772 176.300 -0.002 0.000 1.084 2 R CA -0.773 55.305 56.100 -0.036 0.000 1.163 2 R CB 0.656 30.897 30.300 -0.099 0.000 1.100 2 R HN 0.467 nan 8.270 nan 0.000 0.547 3 K N 1.147 121.557 120.400 0.016 0.000 2.183 3 K HA 0.080 4.400 4.320 -0.000 0.000 0.274 3 K C -0.663 175.961 176.600 0.040 0.000 1.009 3 K CA -0.512 55.820 56.287 0.074 0.000 0.888 3 K CB 0.675 33.251 32.500 0.126 0.000 1.078 3 K HN 0.344 nan 8.250 nan 0.000 0.459 7 W N -0.795 120.467 121.300 -0.063 0.000 3.083 7 W HA 0.715 5.375 4.660 -0.001 0.000 0.333 7 W C -0.510 175.910 176.519 -0.165 0.000 1.217 7 W CA -1.046 56.275 57.345 -0.041 0.000 1.170 7 W CB 0.426 29.888 29.460 0.003 0.000 1.437 7 W HN -0.106 nan 8.180 nan 0.000 0.557 8 H N 0.625 119.851 119.070 0.261 0.000 2.731 8 H HA 0.563 5.118 4.556 -0.000 0.000 0.368 8 H C 0.489 175.921 175.328 0.172 0.000 1.168 8 H CA -0.857 55.288 56.048 0.160 0.000 1.181 8 H CB 1.762 31.580 29.762 0.093 0.000 1.743 8 H HN 0.277 nan 8.280 nan 0.000 0.547 9 L N 0.000 121.378 121.223 0.259 0.000 2.949 9 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 9 L CA 0.000 54.941 54.840 0.168 0.000 0.813 9 L CB 0.000 42.134 42.059 0.125 0.000 0.961 9 L HN 0.000 nan 8.230 nan 0.000 0.502