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 3f9z_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 0.000 176.606 176.600 0.010 0.000 0.988 16 K CA 0.000 56.293 56.287 0.011 0.000 0.838 16 K CB 0.000 32.511 32.500 0.018 0.000 1.064 17 R N 0.936 121.438 120.500 0.003 0.000 2.771 17 R HA 0.493 4.833 4.340 0.000 0.000 0.274 17 R C -0.331 175.970 176.300 0.002 0.000 0.987 17 R CA -1.030 55.044 56.100 -0.043 0.000 0.908 17 R CB 1.828 32.078 30.300 -0.084 0.000 1.213 17 R HN 0.698 nan 8.270 nan 0.000 0.468 18 H N -0.967 118.103 119.070 -0.000 0.000 2.771 18 H HA 0.649 5.205 4.556 -0.000 0.000 0.344 18 H C -0.506 174.822 175.328 -0.000 0.000 1.260 18 H CA -1.034 55.014 56.048 -0.000 0.000 1.276 18 H CB 1.272 31.034 29.762 -0.000 0.000 1.881 18 H HN 0.271 nan 8.280 nan 0.000 0.615 19 R N -0.334 120.248 120.500 0.137 0.000 2.893 19 R HA 0.513 4.853 4.340 0.000 0.000 0.245 19 R C -0.778 175.652 176.300 0.218 0.000 1.192 19 R CA -1.142 55.005 56.100 0.080 0.000 1.077 19 R CB 1.398 31.725 30.300 0.046 0.000 1.253 19 R HN 0.623 nan 8.270 nan 0.000 0.505 20 K N 0.430 120.897 120.400 0.111 0.000 2.318 20 K HA 0.527 4.847 4.320 0.000 0.000 0.249 20 K C -1.415 175.215 176.600 0.050 0.000 0.942 20 K CA -0.782 55.559 56.287 0.090 0.000 0.808 20 K CB 2.412 34.957 32.500 0.075 0.000 1.189 20 K HN 0.168 nan 8.250 nan 0.000 0.428 21 V N 2.456 122.392 119.914 0.038 0.000 2.577 21 V HA 0.234 4.354 4.120 0.000 0.000 0.303 21 V C -0.682 175.422 176.094 0.018 0.000 1.042 21 V CA -1.114 61.200 62.300 0.024 0.000 0.872 21 V CB 1.574 33.410 31.823 0.022 0.000 0.998 21 V HN 0.605 nan 8.190 nan 0.000 0.423 22 L N 5.894 127.125 121.223 0.014 0.000 2.534 22 L HA 0.357 4.697 4.340 0.000 0.000 0.271 22 L C 0.469 177.344 176.870 0.008 0.000 1.178 22 L CA 1.005 55.851 54.840 0.010 0.000 0.907 22 L CB -0.181 41.883 42.059 0.008 0.000 1.164 22 L HN 0.690 nan 8.230 nan 0.000 0.482 23 R N 0.000 120.504 120.500 0.007 0.000 2.786 23 R HA 0.000 4.340 4.340 0.000 0.000 0.208 23 R CA 0.000 56.103 56.100 0.005 0.000 0.921 23 R CB 0.000 30.303 30.300 0.004 0.000 0.687 23 R HN 0.000 nan 8.270 nan 0.000 0.535