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 3dm1_1_B DATA FIRST_RESID 159 DATA SEQUENCE KVHRARXT 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 159 K HA 0.000 nan 4.320 nan 0.000 0.191 159 K C 0.000 176.590 176.600 -0.016 0.000 0.988 159 K CA 0.000 56.267 56.287 -0.034 0.000 0.838 159 K CB 0.000 32.415 32.500 -0.141 0.000 1.064 160 V N 2.567 122.436 119.914 -0.077 0.000 2.432 160 V HA 0.254 4.374 4.120 0.000 0.000 0.271 160 V C -0.255 175.755 176.094 -0.140 0.000 1.046 160 V CA -0.159 62.121 62.300 -0.033 0.000 0.945 160 V CB 0.290 32.099 31.823 -0.023 0.000 0.992 160 V HN 0.556 nan 8.190 nan 0.000 0.471 161 H N 5.110 124.180 119.070 -0.000 0.000 2.533 161 H HA 0.656 5.212 4.556 -0.000 0.000 0.343 161 H C -0.278 175.050 175.328 -0.000 0.000 1.160 161 H CA -0.707 55.341 56.048 -0.000 0.000 1.218 161 H CB 2.093 31.855 29.762 -0.000 0.000 1.566 161 H HN 0.507 nan 8.280 nan 0.000 0.522 162 R N 0.322 120.892 120.500 0.116 0.000 2.837 162 R HA 0.737 5.077 4.340 0.000 0.000 0.271 162 R C -1.356 174.984 176.300 0.066 0.000 0.993 162 R CA -0.905 55.234 56.100 0.065 0.000 0.931 162 R CB 2.640 32.956 30.300 0.027 0.000 1.206 162 R HN 0.701 nan 8.270 nan 0.000 0.474 163 A N 0.620 123.465 122.820 0.043 0.000 2.594 163 A HA 0.755 5.075 4.320 0.000 0.000 0.295 163 A C -0.395 177.202 177.584 0.021 0.000 1.071 163 A CA -0.609 51.448 52.037 0.033 0.000 0.685 163 A CB 1.336 20.353 19.000 0.029 0.000 1.285 163 A HN 0.833 nan 8.150 nan 0.000 0.405 166 T N 0.000 114.556 114.554 0.004 0.000 3.816 166 T HA 0.000 4.350 4.350 0.000 0.000 0.228 166 T CA 0.000 62.102 62.100 0.003 0.000 1.349 166 T CB 0.000 68.869 68.868 0.002 0.000 0.612 166 T HN 0.000 nan 8.240 nan 0.000 0.658