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 1qow_1_F DATA FIRST_RESID 1 DATA SEQUENCE CXFXLPGGGG VCXLXXECI 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 1 C HA 0.000 nan 4.460 nan 0.000 0.325 1 C C 0.000 175.002 174.990 0.020 0.000 1.270 1 C CA 0.000 59.027 59.018 0.015 0.000 1.963 1 C CB 0.000 27.758 27.740 0.030 0.000 2.134 6 P HA 0.070 nan 4.420 nan 0.000 0.216 6 P C 1.047 178.332 177.300 -0.025 0.000 1.153 6 P CA 2.236 65.311 63.100 -0.042 0.000 0.858 6 P CB 0.260 31.933 31.700 -0.045 0.000 0.789 7 G N -3.490 105.297 108.800 -0.021 0.000 2.229 7 G HA2 -0.115 3.852 3.960 0.012 0.000 0.189 7 G HA3 -0.115 3.852 3.960 0.012 0.000 0.189 7 G C 0.935 175.828 174.900 -0.011 0.000 1.000 7 G CA -0.037 45.056 45.100 -0.013 0.000 0.663 7 G HN 0.578 nan 8.290 nan 0.000 0.493 8 G N -0.402 108.389 108.800 -0.014 0.000 3.377 8 G HA2 0.560 4.527 3.960 0.012 0.000 0.257 8 G HA3 0.560 4.527 3.960 0.012 0.000 0.257 8 G C 1.357 176.249 174.900 -0.013 0.000 1.038 8 G CA 1.534 46.627 45.100 -0.012 0.000 0.809 8 G HN 1.861 nan 8.290 nan 0.000 0.526 9 G N -0.952 107.839 108.800 -0.016 0.000 2.176 9 G HA2 0.005 3.972 3.960 0.012 0.000 0.232 9 G HA3 0.005 3.972 3.960 0.012 0.000 0.232 9 G C 0.783 175.671 174.900 -0.020 0.000 0.986 9 G CA 0.183 45.273 45.100 -0.016 0.000 0.643 9 G HN 1.019 nan 8.290 nan 0.000 0.522 10 G N -0.989 107.797 108.800 -0.024 0.000 2.543 10 G HA2 0.590 4.557 3.960 0.012 0.000 0.290 10 G HA3 0.590 4.557 3.960 0.012 0.000 0.290 10 G C 0.217 175.096 174.900 -0.035 0.000 1.310 10 G CA 0.056 45.140 45.100 -0.026 0.000 1.025 10 G HN 0.904 nan 8.290 nan 0.000 0.502 11 V N 0.152 120.044 119.914 -0.036 0.000 2.455 11 V HA 0.157 4.283 4.120 0.012 0.000 0.273 11 V C 1.122 177.179 176.094 -0.063 0.000 1.045 11 V CA -0.904 61.369 62.300 -0.044 0.000 0.976 11 V CB 0.289 32.091 31.823 -0.035 0.000 0.993 11 V HN 0.860 nan 8.190 nan 0.000 0.475 18 C N 0.570 119.860 119.300 -0.016 0.000 2.619 18 C HA 0.425 4.892 4.460 0.012 0.000 0.073 18 C C 1.049 176.040 174.990 0.002 0.000 2.364 18 C CA -0.566 58.447 59.018 -0.009 0.000 1.846 18 C CB -0.347 27.376 27.740 -0.029 0.000 2.824 18 C HN 0.164 nan 8.230 nan 0.000 0.336 19 I N 0.000 120.570 120.570 -0.000 0.000 2.984 19 I HA 0.000 4.177 4.170 0.012 0.000 0.288 19 I CA 0.000 61.302 61.300 0.004 0.000 1.566 19 I CB 0.000 38.002 38.000 0.003 0.000 1.214 19 I HN 0.000 nan 8.210 nan 0.000 0.494