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 1zkk_1_H DATA FIRST_RESID 16 DATA SEQUENCE KRHRKVLR 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 16 K HA 0.000 nan 4.320 nan 0.000 0.191 16 K C 0.000 176.611 176.600 0.019 0.000 0.988 16 K CA 0.000 56.296 56.287 0.015 0.000 0.838 16 K CB 0.000 nan 32.500 nan 0.000 1.064 17 R N 1.546 122.048 120.500 0.003 0.000 2.532 17 R HA 0.695 5.035 4.340 0.000 0.000 0.295 17 R C 0.180 176.479 176.300 -0.001 0.000 0.968 17 R CA -0.925 55.154 56.100 -0.035 0.000 0.916 17 R CB 1.294 31.552 30.300 -0.071 0.000 1.124 17 R HN 0.935 nan 8.270 nan 0.000 0.463 18 H N -0.121 118.949 119.070 -0.000 0.000 2.585 18 H HA 0.591 5.147 4.556 -0.000 0.000 0.338 18 H C -0.394 174.934 175.328 -0.000 0.000 1.295 18 H CA -0.944 55.104 56.048 -0.000 0.000 1.356 18 H CB 1.150 30.912 29.762 -0.000 0.000 1.736 18 H HN 0.333 nan 8.280 nan 0.000 0.629 19 R N -0.253 120.312 120.500 0.108 0.000 2.939 19 R HA 0.480 4.820 4.340 0.000 0.000 0.254 19 R C -0.834 175.588 176.300 0.204 0.000 1.123 19 R CA -1.258 54.873 56.100 0.051 0.000 1.020 19 R CB 1.555 31.874 30.300 0.032 0.000 1.206 19 R HN 0.576 nan 8.270 nan 0.000 0.491 20 K N 0.718 121.178 120.400 0.099 0.000 2.244 20 K HA 0.535 4.855 4.320 0.000 0.000 0.260 20 K C -1.279 175.351 176.600 0.049 0.000 0.951 20 K CA -0.641 55.701 56.287 0.091 0.000 0.826 20 K CB 2.237 34.781 32.500 0.074 0.000 1.108 20 K HN 0.133 nan 8.250 nan 0.000 0.433 21 V N 3.505 123.444 119.914 0.041 0.000 2.668 21 V HA 0.208 4.328 4.120 0.000 0.000 0.304 21 V C -1.034 175.071 176.094 0.019 0.000 1.071 21 V CA -1.003 61.313 62.300 0.026 0.000 0.894 21 V CB 1.804 33.643 31.823 0.026 0.000 1.008 21 V HN 0.588 nan 8.190 nan 0.000 0.425 22 L N 6.224 127.456 121.223 0.014 0.000 2.360 22 L HA 0.491 4.831 4.340 0.000 0.000 0.276 22 L C 0.425 177.301 176.870 0.009 0.000 1.121 22 L CA 0.785 55.632 54.840 0.011 0.000 0.845 22 L CB 0.215 42.279 42.059 0.008 0.000 1.143 22 L HN 0.641 nan 8.230 nan 0.000 0.452 23 R N 0.000 120.505 120.500 0.008 0.000 2.786 23 R HA 0.000 4.340 4.340 0.000 0.000 0.208 23 R CA 0.000 56.104 56.100 0.006 0.000 0.921 23 R CB 0.000 30.303 30.300 0.005 0.000 0.687 23 R HN 0.000 nan 8.270 nan 0.000 0.535