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 3c3f_1_A DATA FIRST_RESID 1 DATA SEQUENCE RMXQIEXKLE XILSXLYHXE NEXARIXKLL XE 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 R HA 0.000 4.342 4.340 0.003 0.000 0.208 1 R C 0.000 176.302 176.300 0.003 0.000 0.893 1 R CA 0.000 56.102 56.100 0.003 0.000 0.921 1 R CB 0.000 30.302 30.300 0.002 0.000 0.687 5 I N 1.731 122.304 120.570 0.006 0.000 2.233 5 I HA -0.390 3.784 4.170 0.006 0.000 0.243 5 I C -0.130 175.992 176.117 0.008 0.000 1.093 5 I CA 3.166 64.469 61.300 0.006 0.000 1.380 5 I CB 0.765 38.768 38.000 0.005 0.000 1.067 5 I HN -0.078 8.135 8.210 0.005 0.000 0.413 9 L N 0.628 121.860 121.223 0.015 0.000 2.141 9 L HA -0.187 4.161 4.340 0.013 0.000 0.209 9 L C 0.122 177.008 176.870 0.026 0.000 1.094 9 L CA 2.127 56.977 54.840 0.016 0.000 0.763 9 L CB 0.246 42.312 42.059 0.013 0.000 0.908 9 L HN -0.011 8.227 8.230 0.013 0.000 0.437 13 L N 1.195 122.436 121.223 0.030 0.000 2.083 13 L HA -0.198 4.112 4.340 -0.050 0.000 0.209 13 L C -0.039 176.900 176.870 0.114 0.000 1.083 13 L CA 2.129 56.982 54.840 0.022 0.000 0.752 13 L CB 0.524 42.619 42.059 0.060 0.000 0.899 13 L HN -0.129 8.123 8.230 0.035 0.000 0.433 17 Y N -0.676 119.652 120.300 0.048 0.000 2.293 17 Y HA -0.226 4.341 4.550 0.029 0.000 0.291 17 Y C 0.708 176.653 175.900 0.076 0.000 1.137 17 Y CA 2.394 60.523 58.100 0.048 0.000 1.202 17 Y CB 0.179 38.666 38.460 0.045 0.000 0.990 17 Y HN -0.316 8.017 8.280 0.089 0.000 0.537 21 N N 0.590 119.312 118.700 0.037 0.000 2.084 21 N HA -0.189 4.580 4.740 0.048 0.000 0.190 21 N C 0.583 176.080 175.510 -0.022 0.000 1.030 21 N CA 1.831 54.901 53.050 0.034 0.000 0.849 21 N CB 0.592 39.139 38.487 0.100 0.000 1.012 21 N HN -0.190 8.224 8.380 0.056 0.000 0.423 25 R N -0.183 120.315 120.500 -0.003 0.000 2.093 25 R HA 0.002 4.344 4.340 0.003 0.000 0.224 25 R C 1.035 177.333 176.300 -0.005 0.000 1.101 25 R CA 1.813 57.912 56.100 -0.001 0.000 0.979 25 R CB 0.905 31.205 30.300 -0.000 0.000 0.877 25 R HN -0.382 7.883 8.270 -0.008 0.000 0.441 29 L N 0.945 122.168 121.223 -0.000 0.000 2.270 29 L HA -0.059 4.281 4.340 0.000 0.000 0.210 29 L C 0.892 177.761 176.870 -0.001 0.000 1.104 29 L CA 1.356 56.196 54.840 -0.000 0.000 0.804 29 L CB 0.797 42.855 42.059 -0.001 0.000 0.937 29 L HN -0.288 7.849 8.230 -0.001 0.092 0.450 32 E N 0.000 120.200 120.200 -0.000 0.000 0.000 32 E HA 0.000 4.353 4.350 0.005 0.000 0.000 32 E CA 0.000 nan 56.400 nan 0.000 0.000 32 E CB 0.000 nan 29.700 nan 0.000 0.000 32 E HN 0.000 8.360 8.360 -0.001 0.000 0.000