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 1efx_1_C DATA FIRST_RESID 1 DATA SEQUENCE GAVDPLLAL 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 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.900 174.900 -0.000 0.000 0.946 1 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 2 A N 1.769 124.589 122.820 -0.000 0.000 2.293 2 A HA 0.825 5.145 4.320 -0.000 0.000 0.302 2 A C 0.812 178.396 177.584 -0.000 0.000 1.119 2 A CA -0.459 51.578 52.037 -0.000 0.000 0.823 2 A CB 1.242 20.242 19.000 -0.000 0.000 1.097 2 A HN 1.504 9.654 8.150 -0.000 0.000 0.491 3 V N 1.859 121.773 119.914 -0.000 0.000 3.209 3 V HA -0.038 4.082 4.120 -0.000 0.000 0.305 3 V C 0.287 176.381 176.094 -0.000 0.000 1.127 3 V CA 0.412 62.712 62.300 -0.000 0.000 1.235 3 V CB 0.475 32.298 31.823 -0.000 0.000 0.987 3 V HN 0.877 9.067 8.190 -0.000 0.000 0.499 4 D N 5.073 125.473 120.400 -0.000 0.000 2.312 4 D HA 0.269 4.909 4.640 -0.000 0.000 0.252 4 D C -2.146 174.154 176.300 -0.000 0.000 1.150 4 D CA -0.795 53.205 54.000 -0.000 0.000 0.870 4 D CB 1.170 41.970 40.800 -0.000 0.000 1.153 4 D HN 0.407 8.777 8.370 -0.000 0.000 0.457 5 P HA 0.084 4.504 4.420 -0.000 0.000 0.268 5 P C 0.124 177.424 177.300 -0.000 0.000 1.204 5 P CA -0.013 63.087 63.100 -0.000 0.000 0.768 5 P CB 1.443 33.143 31.700 -0.000 0.000 0.842 6 L N 2.059 123.282 121.223 -0.000 0.000 2.638 6 L HA 0.403 4.743 4.340 -0.000 0.000 0.205 6 L C 1.105 177.975 176.870 -0.000 0.000 1.696 6 L CA -0.920 53.920 54.840 -0.000 0.000 3.037 6 L CB -0.497 41.562 42.059 -0.000 0.000 2.844 6 L HN 0.160 8.390 8.230 -0.000 0.000 0.836 7 L N 0.293 121.516 121.223 -0.000 0.000 2.416 7 L HA 0.447 4.787 4.340 -0.000 0.000 0.262 7 L C 0.188 177.058 176.870 -0.000 0.000 1.093 7 L CA -0.710 54.130 54.840 -0.000 0.000 0.801 7 L CB 1.284 43.343 42.059 -0.000 0.000 1.191 7 L HN 0.448 8.678 8.230 -0.000 0.000 0.459 8 A N 1.515 124.335 122.820 -0.000 0.000 2.407 8 A HA 0.290 4.610 4.320 -0.000 0.000 0.248 8 A C -0.043 177.541 177.584 -0.000 0.000 1.082 8 A CA -0.381 51.656 52.037 -0.000 0.000 0.785 8 A CB 0.313 19.313 19.000 -0.000 0.000 1.020 8 A HN 0.467 8.617 8.150 -0.000 0.000 0.489 9 L N 0.000 121.223 121.223 -0.000 0.000 2.949 9 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 9 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 9 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 9 L HN 0.000 8.230 8.230 -0.000 0.000 0.502