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 3gsx_1_P DATA FIRST_RESID 1 DATA SEQUENCE NLVPMVAVV 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 1.286 122.509 121.223 -0.000 0.000 2.467 2 L HA 0.246 4.586 4.340 -0.000 0.000 0.270 2 L C 1.336 178.206 176.870 -0.000 0.000 1.205 2 L CA -0.433 54.407 54.840 -0.000 0.000 0.828 2 L CB 0.627 42.685 42.059 -0.000 0.000 1.101 2 L HN 0.259 8.489 8.230 -0.000 0.000 0.479 3 V N 4.424 124.338 119.914 -0.000 0.000 2.694 3 V HA -0.012 4.108 4.120 -0.000 0.000 0.306 3 V C -1.051 175.043 176.094 -0.000 0.000 1.054 3 V CA -0.736 61.564 62.300 -0.000 0.000 1.161 3 V CB 1.058 32.881 31.823 -0.000 0.000 0.916 3 V HN 0.734 8.924 8.190 -0.000 0.000 0.490 4 P HA 0.038 4.458 4.420 -0.000 0.000 0.218 4 P C -0.183 177.117 177.300 -0.000 0.000 1.149 4 P CA 0.933 64.034 63.100 -0.000 0.000 0.817 4 P CB 0.157 31.858 31.700 -0.000 0.000 0.785 5 M N -1.319 118.281 119.600 -0.000 0.000 2.433 5 M HA 0.321 4.801 4.480 -0.000 0.000 0.290 5 M C -1.801 174.499 176.300 -0.000 0.000 1.173 5 M CA -0.636 54.664 55.300 -0.000 0.000 0.905 5 M CB 2.942 35.542 32.600 -0.000 0.000 1.692 5 M HN -0.487 7.803 8.290 -0.000 0.000 0.462 6 V N 3.280 123.194 119.914 -0.000 0.000 2.357 6 V HA 0.743 4.863 4.120 -0.000 0.000 0.281 6 V C -0.028 176.066 176.094 -0.000 0.000 1.015 6 V CA -1.156 61.144 62.300 -0.000 0.000 0.827 6 V CB 1.000 32.823 31.823 -0.000 0.000 1.018 6 V HN 0.972 9.162 8.190 -0.000 0.000 0.432 7 A N 4.071 126.891 122.820 -0.000 0.000 2.462 7 A HA 0.512 4.832 4.320 -0.000 0.000 0.243 7 A C 0.193 177.777 177.584 -0.000 0.000 1.076 7 A CA 0.076 52.113 52.037 -0.000 0.000 0.773 7 A CB 0.797 19.797 19.000 -0.000 0.000 1.010 7 A HN 0.867 9.017 8.150 -0.000 0.000 0.493 8 V N 4.253 124.167 119.914 -0.000 0.000 2.686 8 V HA 0.341 4.461 4.120 -0.000 0.000 0.295 8 V C 0.854 176.948 176.094 -0.000 0.000 1.055 8 V CA 0.278 62.578 62.300 -0.000 0.000 1.050 8 V CB 1.130 32.953 31.823 -0.000 0.000 0.984 8 V HN 1.156 9.346 8.190 -0.000 0.000 0.482 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