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 1nlp_1_N DATA FIRST_RESID 75 DATA SEQUENCE PLPPLP 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 75 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 75 P C 0.000 177.300 177.300 -0.000 0.000 1.155 75 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 75 P CB 0.000 31.700 31.700 -0.000 0.000 0.726 76 L N 2.146 123.369 121.223 -0.000 0.000 2.472 76 L HA 0.246 4.587 4.340 -0.000 0.000 0.260 76 L C -0.666 176.204 176.870 -0.000 0.000 1.209 76 L CA -1.116 53.724 54.840 -0.000 0.000 0.817 76 L CB -0.011 42.048 42.059 -0.000 0.000 1.106 76 L HN -0.035 8.195 8.230 -0.000 0.000 0.479 77 P HA 0.285 4.705 4.420 -0.000 0.000 0.276 77 P C -2.122 175.178 177.300 -0.000 0.000 1.261 77 P CA -1.708 61.392 63.100 -0.000 0.000 0.800 77 P CB -0.496 31.204 31.700 -0.000 0.000 1.066 78 P HA 0.092 4.512 4.420 -0.000 0.000 0.273 78 P C -0.625 176.675 177.300 -0.000 0.000 1.428 78 P CA -0.472 62.628 63.100 -0.000 0.000 0.995 78 P CB -0.733 30.967 31.700 -0.000 0.000 1.286 79 L N 4.382 125.605 121.223 -0.000 0.000 2.558 79 L HA -0.105 4.235 4.340 -0.000 0.000 0.301 79 L C -0.185 176.685 176.870 -0.000 0.000 1.267 79 L CA -0.356 54.484 54.840 -0.000 0.000 0.854 79 L CB -0.617 41.442 42.059 -0.000 0.000 1.103 79 L HN -0.139 8.091 8.230 -0.000 0.000 0.522 80 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 80 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 80 P CB 0.000 31.700 31.700 -0.000 0.000 0.726