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_G DATA FIRST_RESID 16 DATA SEQUENCE KRHRKVLRD 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 0.000 176.615 176.600 0.025 0.000 0.988 16 K CA 0.000 56.297 56.287 0.017 0.000 0.838 16 K CB 0.000 32.513 32.500 0.022 0.000 1.064 17 R N 1.694 122.196 120.500 0.002 0.000 2.594 17 R HA 0.491 4.832 4.340 0.000 0.000 0.272 17 R C 0.632 176.935 176.300 0.005 0.000 1.074 17 R CA -0.208 55.873 56.100 -0.032 0.000 1.105 17 R CB 0.383 30.638 30.300 -0.076 0.000 1.008 17 R HN 0.963 nan 8.270 nan 0.000 0.472 18 H N -0.094 118.976 119.070 -0.000 0.000 2.585 18 H HA 0.552 5.108 4.556 -0.000 0.000 0.338 18 H C -0.263 175.065 175.328 -0.000 0.000 1.295 18 H CA -1.143 54.905 56.048 -0.000 0.000 1.356 18 H CB 0.891 30.653 29.762 -0.000 0.000 1.736 18 H HN 0.590 nan 8.280 nan 0.000 0.629 19 R N -0.331 120.245 120.500 0.126 0.000 2.930 19 R HA 0.569 4.909 4.340 0.000 0.000 0.257 19 R C -1.228 175.192 176.300 0.199 0.000 1.107 19 R CA -1.331 54.800 56.100 0.051 0.000 0.999 19 R CB 1.526 31.842 30.300 0.026 0.000 1.209 19 R HN 0.596 nan 8.270 nan 0.000 0.486 20 K N 0.625 121.083 120.400 0.097 0.000 2.221 20 K HA 0.554 4.874 4.320 0.000 0.000 0.258 20 K C -1.504 175.125 176.600 0.048 0.000 0.944 20 K CA -0.962 55.378 56.287 0.089 0.000 0.823 20 K CB 2.456 35.000 32.500 0.072 0.000 1.113 20 K HN 0.332 nan 8.250 nan 0.000 0.431 21 V N 4.088 124.026 119.914 0.040 0.000 2.851 21 V HA 0.372 4.492 4.120 0.000 0.000 0.307 21 V C -1.982 174.123 176.094 0.019 0.000 1.129 21 V CA -0.977 61.338 62.300 0.025 0.000 0.932 21 V CB 1.940 33.778 31.823 0.025 0.000 1.024 21 V HN 0.625 nan 8.190 nan 0.000 0.426 22 L N 6.441 127.673 121.223 0.014 0.000 2.265 22 L HA 0.665 5.005 4.340 0.000 0.000 0.289 22 L C 0.086 176.961 176.870 0.008 0.000 1.033 22 L CA 0.046 54.892 54.840 0.010 0.000 0.814 22 L CB 1.219 43.283 42.059 0.009 0.000 1.203 22 L HN 0.816 nan 8.230 nan 0.000 0.423 23 R N 3.610 124.115 120.500 0.007 0.000 2.441 23 R HA 0.473 4.813 4.340 0.000 0.000 0.284 23 R C -0.693 175.610 176.300 0.005 0.000 1.070 23 R CA 0.143 56.246 56.100 0.006 0.000 1.047 23 R CB 0.365 30.668 30.300 0.005 0.000 1.016 23 R HN 0.872 nan 8.270 nan 0.000 0.477 24 D N 0.000 120.402 120.400 0.004 0.000 6.856 24 D HA 0.000 4.640 4.640 0.000 0.000 0.175 24 D CA 0.000 54.002 54.000 0.003 0.000 0.868 24 D CB 0.000 40.802 40.800 0.003 0.000 0.688 24 D HN 0.000 nan 8.370 nan 0.000 0.683