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_F 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 1.635 122.858 121.223 -0.000 0.000 2.464 2 L HA 0.329 4.669 4.340 -0.000 0.000 0.264 2 L C 0.835 177.705 176.870 -0.000 0.000 1.199 2 L CA -0.653 54.187 54.840 -0.000 0.000 0.818 2 L CB 0.778 42.837 42.059 -0.000 0.000 1.102 2 L HN 0.296 8.526 8.230 -0.000 0.000 0.473 3 V N 3.898 123.812 119.914 -0.000 0.000 2.599 3 V HA -0.006 4.114 4.120 -0.000 0.000 0.300 3 V C -1.132 174.962 176.094 -0.000 0.000 1.034 3 V CA -0.717 61.583 62.300 -0.000 0.000 1.115 3 V CB 1.045 32.868 31.823 -0.000 0.000 0.934 3 V HN 0.719 8.909 8.190 -0.000 0.000 0.485 4 P HA 0.044 4.464 4.420 -0.000 0.000 0.221 4 P C -0.189 177.111 177.300 -0.000 0.000 1.150 4 P CA 0.641 63.741 63.100 -0.000 0.000 0.800 4 P CB 0.141 31.841 31.700 -0.000 0.000 0.787 5 M N -0.479 119.121 119.600 -0.000 0.000 2.393 5 M HA 0.447 4.927 4.480 -0.000 0.000 0.299 5 M C -1.849 174.451 176.300 -0.000 0.000 1.103 5 M CA -0.860 54.440 55.300 -0.000 0.000 0.910 5 M CB 2.283 34.883 32.600 -0.000 0.000 1.659 5 M HN -0.419 7.871 8.290 -0.000 0.000 0.445 6 V N 4.860 124.774 119.914 -0.000 0.000 2.357 6 V HA 0.792 4.912 4.120 -0.000 0.000 0.281 6 V C 0.101 176.195 176.094 -0.000 0.000 1.015 6 V CA -0.666 61.634 62.300 -0.000 0.000 0.827 6 V CB 0.753 32.576 31.823 -0.000 0.000 1.018 6 V HN 1.072 9.262 8.190 -0.000 0.000 0.432 7 A N 3.593 126.413 122.820 -0.000 0.000 2.386 7 A HA 0.604 4.924 4.320 -0.000 0.000 0.248 7 A C 0.538 178.122 177.584 -0.000 0.000 1.082 7 A CA 0.106 52.143 52.037 -0.000 0.000 0.789 7 A CB 0.495 19.495 19.000 -0.000 0.000 1.025 7 A HN 0.618 8.768 8.150 -0.000 0.000 0.490 8 T N 0.634 115.188 114.554 -0.000 0.000 2.904 8 T HA 0.433 4.783 4.350 -0.000 0.000 0.290 8 T C 0.687 175.387 174.700 -0.000 0.000 1.018 8 T CA 0.158 62.258 62.100 -0.000 0.000 1.075 8 T CB 0.493 69.361 68.868 -0.000 0.000 0.986 8 T HN 1.098 9.338 8.240 -0.000 0.000 0.523 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