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 2x4r_1_C DATA FIRST_RESID 1 DATA SEQUENCE NLVPMVATV 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 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 1 N C 0.000 175.510 175.510 -0.000 0.000 1.280 1 N CA 0.000 53.050 53.050 -0.000 0.000 0.885 1 N CB 0.000 38.487 38.487 -0.000 0.000 1.341 2 L N 1.602 122.825 121.223 -0.000 0.000 2.417 2 L HA 0.324 4.664 4.340 -0.000 0.000 0.268 2 L C 1.364 178.234 176.870 -0.000 0.000 1.158 2 L CA -0.709 54.131 54.840 -0.000 0.000 0.819 2 L CB 0.938 42.997 42.059 -0.000 0.000 1.112 2 L HN 0.315 8.545 8.230 -0.000 0.000 0.458 3 V N 5.321 125.235 119.914 -0.000 0.000 2.644 3 V HA -0.053 4.067 4.120 -0.000 0.000 0.305 3 V C -1.100 174.994 176.094 -0.000 0.000 1.053 3 V CA -0.611 61.689 62.300 -0.000 0.000 1.186 3 V CB 0.995 32.818 31.823 -0.000 0.000 0.895 3 V HN 0.716 8.906 8.190 -0.000 0.000 0.490 4 P HA -0.043 4.377 4.420 -0.000 0.000 0.215 4 P C 0.211 177.511 177.300 -0.000 0.000 1.153 4 P CA 1.200 64.300 63.100 -0.000 0.000 0.853 4 P CB 0.189 31.889 31.700 -0.000 0.000 0.788 5 M N -0.813 118.787 119.600 -0.000 0.000 2.598 5 M HA 0.410 4.890 4.480 -0.000 0.000 0.317 5 M C -1.647 174.653 176.300 -0.000 0.000 1.179 5 M CA -0.943 54.357 55.300 -0.000 0.000 0.936 5 M CB 2.446 35.046 32.600 -0.000 0.000 1.713 5 M HN -0.461 7.829 8.290 -0.000 0.000 0.460 6 V N 2.845 122.759 119.914 -0.000 0.000 2.525 6 V HA 0.642 4.762 4.120 -0.000 0.000 0.299 6 V C -0.378 175.716 176.094 -0.000 0.000 1.034 6 V CA -0.940 61.360 62.300 -0.000 0.000 0.863 6 V CB 1.367 33.190 31.823 -0.000 0.000 0.999 6 V HN 0.935 9.125 8.190 -0.000 0.000 0.423 7 A N 3.311 126.131 122.820 -0.000 0.000 2.309 7 A HA 0.735 5.055 4.320 -0.000 0.000 0.298 7 A C 0.642 178.226 177.584 -0.000 0.000 1.165 7 A CA -0.200 51.837 52.037 -0.000 0.000 0.821 7 A CB 0.586 19.586 19.000 -0.000 0.000 1.102 7 A HN 1.008 9.158 8.150 -0.000 0.000 0.500 8 T N 0.303 114.857 114.554 -0.000 0.000 2.898 8 T HA 0.441 4.791 4.350 -0.000 0.000 0.301 8 T C 0.714 175.414 174.700 -0.000 0.000 1.049 8 T CA -0.103 61.997 62.100 -0.000 0.000 1.095 8 T CB 0.368 69.236 68.868 -0.000 0.000 0.976 8 T HN 1.501 9.741 8.240 -0.000 0.000 0.539 9 V N 0.000 119.914 119.914 -0.000 0.000 2.409 9 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 9 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 9 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 9 V HN 0.000 8.190 8.190 -0.000 0.000 0.556