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 3a2h_1_B DATA FIRST_RESID 628 DATA SEQUENCE PMLMNLL 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 628 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 628 P C 0.000 177.300 177.300 -0.000 0.000 1.155 628 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 628 P CB 0.000 31.700 31.700 -0.000 0.000 0.726 629 M N 0.687 120.287 119.600 -0.000 0.000 2.509 629 M HA 0.041 4.521 4.480 -0.000 0.000 0.250 629 M C 1.498 177.798 176.300 -0.000 0.000 1.132 629 M CA 0.256 55.556 55.300 -0.000 0.000 1.080 629 M CB 0.129 32.730 32.600 -0.000 0.000 1.408 629 M HN 0.305 8.595 8.290 -0.000 0.000 0.484 630 L N 0.906 122.129 121.223 -0.000 0.000 2.056 630 L HA -0.067 4.273 4.340 -0.000 0.000 0.207 630 L C 2.213 179.083 176.870 -0.000 0.000 1.078 630 L CA 1.883 56.723 54.840 -0.000 0.000 0.749 630 L CB -0.589 41.470 42.059 -0.000 0.000 0.901 630 L HN 0.313 8.543 8.230 -0.000 0.000 0.433 631 M N -0.727 118.873 119.600 -0.000 0.000 2.213 631 M HA -0.242 4.238 4.480 -0.000 0.000 0.263 631 M C 1.509 177.809 176.300 -0.000 0.000 1.062 631 M CA 1.896 57.196 55.300 -0.000 0.000 1.105 631 M CB -0.193 32.407 32.600 -0.000 0.000 1.385 631 M HN 0.382 8.672 8.290 -0.000 0.000 0.417 632 N N -0.347 118.353 118.700 -0.000 0.000 2.416 632 N HA -0.030 4.710 4.740 -0.000 0.000 0.177 632 N C 0.961 176.471 175.510 -0.000 0.000 1.036 632 N CA 0.568 53.618 53.050 -0.000 0.000 0.901 632 N CB 0.063 38.550 38.487 -0.000 0.000 0.976 632 N HN 0.174 8.553 8.380 -0.000 0.000 0.444 633 L N 0.401 121.624 121.223 -0.000 0.000 2.610 633 L HA 0.197 4.537 4.340 -0.000 0.000 0.232 633 L C 0.215 177.085 176.870 -0.000 0.000 1.149 633 L CA 0.803 55.643 54.840 -0.000 0.000 0.872 633 L CB -0.789 41.270 42.059 -0.000 0.000 0.992 633 L HN 0.142 8.372 8.230 -0.000 0.000 0.447 634 L N 0.000 121.223 121.223 -0.000 0.000 2.949 634 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 634 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 634 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 634 L HN 0.000 8.230 8.230 -0.000 0.000 0.502