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 3f9w_1_F 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 0.000 176.613 176.600 0.022 0.000 0.988 16 K CA 0.000 56.297 56.287 0.017 0.000 0.838 16 K CB 0.000 32.514 32.500 0.024 0.000 1.064 17 R N 1.070 121.574 120.500 0.007 0.000 2.720 17 R HA 0.798 5.144 4.340 0.011 0.000 0.272 17 R C 0.176 176.483 176.300 0.013 0.000 0.991 17 R CA -0.862 55.222 56.100 -0.027 0.000 1.010 17 R CB 1.357 31.614 30.300 -0.072 0.000 1.141 17 R HN 0.973 nan 8.270 nan 0.000 0.494 18 H N -1.038 118.032 119.070 -0.000 0.000 2.754 18 H HA 0.619 5.175 4.556 -0.000 0.000 0.352 18 H C -0.574 174.754 175.328 -0.000 0.000 1.213 18 H CA -1.064 54.984 56.048 -0.000 0.000 1.244 18 H CB 1.223 30.985 29.762 -0.000 0.000 1.843 18 H HN 0.303 nan 8.280 nan 0.000 0.587 19 R N -0.198 120.376 120.500 0.124 0.000 2.923 19 R HA 0.480 4.827 4.340 0.011 0.000 0.252 19 R C -0.844 175.578 176.300 0.203 0.000 1.130 19 R CA -1.243 54.892 56.100 0.058 0.000 1.043 19 R CB 1.620 31.942 30.300 0.038 0.000 1.205 19 R HN 0.586 nan 8.270 nan 0.000 0.495 20 K N 0.760 121.219 120.400 0.098 0.000 2.244 20 K HA 0.508 4.834 4.320 0.011 0.000 0.260 20 K C -1.275 175.354 176.600 0.049 0.000 0.951 20 K CA -0.626 55.715 56.287 0.089 0.000 0.826 20 K CB 2.143 34.686 32.500 0.072 0.000 1.108 20 K HN 0.143 nan 8.250 nan 0.000 0.433 21 V N 3.530 123.469 119.914 0.041 0.000 2.623 21 V HA 0.222 4.349 4.120 0.011 0.000 0.304 21 V C -0.894 175.211 176.094 0.019 0.000 1.054 21 V CA -1.052 61.264 62.300 0.026 0.000 0.882 21 V CB 1.669 33.507 31.823 0.026 0.000 1.002 21 V HN 0.592 nan 8.190 nan 0.000 0.424 22 L N 5.965 127.197 121.223 0.014 0.000 2.410 22 L HA 0.526 4.872 4.340 0.011 0.000 0.273 22 L C 0.319 177.194 176.870 0.009 0.000 1.152 22 L CA 0.871 55.717 54.840 0.011 0.000 0.855 22 L CB 0.232 42.296 42.059 0.008 0.000 1.129 22 L HN 0.686 nan 8.230 nan 0.000 0.463 23 R N 0.000 120.504 120.500 0.007 0.000 2.786 23 R HA 0.000 4.346 4.340 0.011 0.000 0.208 23 R CA 0.000 56.103 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