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_C 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 4.341 4.340 0.002 0.000 0.208 1 R C 0.000 176.302 176.300 0.003 0.000 0.893 1 R CA 0.000 56.101 56.100 0.002 0.000 0.921 1 R CB 0.000 30.301 30.300 0.002 0.000 0.687 5 I N 1.671 122.244 120.570 0.005 0.000 2.233 5 I HA -0.374 3.799 4.170 0.005 0.000 0.243 5 I C -0.163 175.958 176.117 0.007 0.000 1.093 5 I CA 3.220 64.523 61.300 0.005 0.000 1.380 5 I CB 0.750 38.752 38.000 0.004 0.000 1.067 5 I HN -0.111 8.101 8.210 0.004 0.000 0.413 9 L N 0.523 121.754 121.223 0.013 0.000 2.141 9 L HA -0.216 4.130 4.340 0.011 0.000 0.209 9 L C 0.228 177.112 176.870 0.023 0.000 1.094 9 L CA 2.173 57.022 54.840 0.014 0.000 0.763 9 L CB 0.140 42.206 42.059 0.011 0.000 0.908 9 L HN -0.006 8.231 8.230 0.011 0.000 0.437 13 L N 1.072 122.312 121.223 0.028 0.000 2.046 13 L HA -0.176 4.135 4.340 -0.048 0.000 0.208 13 L C -0.006 176.929 176.870 0.108 0.000 1.077 13 L CA 1.815 56.669 54.840 0.023 0.000 0.747 13 L CB 0.520 42.619 42.059 0.066 0.000 0.896 13 L HN -0.156 8.094 8.230 0.034 0.000 0.432 17 Y N -0.867 119.462 120.300 0.047 0.000 2.314 17 Y HA -0.172 4.394 4.550 0.028 0.000 0.293 17 Y C 0.454 176.398 175.900 0.073 0.000 1.129 17 Y CA 1.810 59.938 58.100 0.047 0.000 1.201 17 Y CB 0.522 39.008 38.460 0.044 0.000 0.999 17 Y HN -0.362 7.967 8.280 0.080 0.000 0.541 21 N N 1.371 120.073 118.700 0.004 0.000 2.188 21 N HA -0.114 4.636 4.740 0.016 0.000 0.184 21 N C 0.507 175.978 175.510 -0.065 0.000 1.018 21 N CA 1.776 54.821 53.050 -0.008 0.000 0.858 21 N CB 0.449 38.955 38.487 0.032 0.000 0.989 21 N HN -0.213 8.177 8.380 0.017 0.000 0.426 25 R N -0.364 120.127 120.500 -0.015 0.000 2.093 25 R HA -0.037 4.300 4.340 -0.006 0.000 0.224 25 R C 0.999 177.292 176.300 -0.012 0.000 1.101 25 R CA 1.861 57.953 56.100 -0.012 0.000 0.979 25 R CB 0.885 31.176 30.300 -0.016 0.000 0.877 25 R HN -0.405 7.852 8.270 -0.023 0.000 0.441 29 L N 0.463 121.685 121.223 -0.003 0.000 2.162 29 L HA -0.045 4.294 4.340 -0.001 0.000 0.205 29 L C 1.160 178.029 176.870 -0.003 0.000 1.086 29 L CA 1.488 56.327 54.840 -0.002 0.000 0.778 29 L CB 1.066 43.123 42.059 -0.003 0.000 0.928 29 L HN -0.198 8.030 8.230 -0.004 0.000 0.446 32 E N 0.000 120.200 120.200 -0.001 0.000 0.000 32 E HA 0.000 4.351 4.350 0.001 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 -0.000 0.000 0.000