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 1k3a_1_B DATA FIRST_RESID 6 DATA SEQUENCE GEYVNIEF 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 6 G HA2 0.000 nan 3.960 nan 0.000 0.244 6 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 6 G C 0.000 174.901 174.900 0.002 0.000 0.946 6 G CA 0.000 45.121 45.100 0.035 0.000 0.502 7 E N -0.287 119.904 120.200 -0.015 0.000 2.318 7 E HA 0.135 4.485 4.350 0.000 0.000 0.193 7 E C -0.319 176.053 176.600 -0.379 0.000 0.998 7 E CA 0.837 57.110 56.400 -0.211 0.000 0.859 7 E CB 0.147 29.654 29.700 -0.322 0.000 0.812 7 E HN 0.527 nan 8.360 nan 0.000 0.492 8 Y N -0.030 120.276 120.300 0.010 0.000 2.342 8 Y HA 0.424 4.974 4.550 0.000 0.000 0.338 8 Y C -0.279 175.626 175.900 0.009 0.000 0.965 8 Y CA -1.050 57.058 58.100 0.013 0.000 1.159 8 Y CB 1.120 39.589 38.460 0.014 0.000 1.157 8 Y HN -0.313 nan 8.280 nan 0.000 0.486 9 V N 3.163 123.137 119.914 0.100 0.000 2.715 9 V HA 0.274 4.394 4.120 0.000 0.000 0.310 9 V C -0.023 176.103 176.094 0.052 0.000 1.054 9 V CA -1.421 60.913 62.300 0.057 0.000 0.928 9 V CB 1.851 33.682 31.823 0.015 0.000 1.007 9 V HN 0.738 nan 8.190 nan 0.000 0.437 10 N N 3.026 121.742 118.700 0.027 0.000 2.492 10 N HA 0.345 5.085 4.740 0.000 0.000 0.262 10 N C -1.027 174.458 175.510 -0.041 0.000 1.202 10 N CA 0.240 53.292 53.050 0.004 0.000 0.926 10 N CB 0.994 39.477 38.487 -0.007 0.000 1.078 10 N HN 0.788 nan 8.380 nan 0.000 0.454 11 I N 1.181 121.703 120.570 -0.080 0.000 2.775 11 I HA 0.245 4.415 4.170 0.000 0.000 0.295 11 I C -1.381 174.526 176.117 -0.350 0.000 1.287 11 I CA -0.614 60.551 61.300 -0.226 0.000 1.029 11 I CB 2.087 39.961 38.000 -0.211 0.000 1.282 11 I HN 0.532 nan 8.210 nan 0.000 0.426 12 E N 5.897 125.797 120.200 -0.500 0.000 2.238 12 E HA 0.570 4.920 4.350 0.000 0.000 0.267 12 E C -1.827 174.393 176.600 -0.633 0.000 0.887 12 E CA -0.480 55.673 56.400 -0.412 0.000 0.769 12 E CB 1.811 31.403 29.700 -0.181 0.000 1.187 12 E HN 0.448 nan 8.360 nan 0.000 0.416 13 F N 0.000 119.955 119.950 0.008 0.000 2.286 13 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 13 F CA 0.000 58.004 58.000 0.007 0.000 1.383 13 F CB 0.000 39.005 39.000 0.007 0.000 1.145 13 F HN 0.000 nan 8.300 nan 0.000 0.574