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 3i5r_1_B DATA FIRST_RESID 3 DATA SEQUENCE KRPLPPLPS 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 3 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 3 K C 0.000 176.600 176.600 -0.000 0.000 0.988 3 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 3 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 4 R N 3.247 123.747 120.500 -0.000 0.000 2.502 4 R HA 0.103 4.443 4.340 -0.000 0.000 0.292 4 R C -1.800 174.500 176.300 -0.000 0.000 0.998 4 R CA -0.775 55.325 56.100 -0.000 0.000 1.056 4 R CB 0.153 30.453 30.300 -0.000 0.000 0.939 4 R HN 0.366 8.636 8.270 -0.000 0.000 0.411 5 P HA -0.006 4.414 4.420 -0.000 0.000 0.268 5 P C -0.544 176.756 177.300 -0.000 0.000 1.205 5 P CA 0.070 63.170 63.100 -0.000 0.000 0.771 5 P CB 0.602 32.302 31.700 -0.000 0.000 0.858 6 L N 4.521 125.744 121.223 -0.000 0.000 2.395 6 L HA 0.320 4.660 4.340 -0.000 0.000 0.269 6 L C -1.265 175.605 176.870 -0.000 0.000 1.133 6 L CA -1.760 53.080 54.840 -0.000 0.000 0.812 6 L CB 0.122 42.181 42.059 -0.000 0.000 1.125 6 L HN 0.370 8.600 8.230 -0.000 0.000 0.452 7 P HA 0.272 4.692 4.420 -0.000 0.000 0.277 7 P C -2.571 174.729 177.300 -0.000 0.000 1.240 7 P CA -1.132 61.968 63.100 -0.000 0.000 0.798 7 P CB -0.042 31.658 31.700 -0.000 0.000 0.979 8 P HA 0.156 4.576 4.420 -0.000 0.000 0.270 8 P C 0.102 177.402 177.300 -0.000 0.000 1.223 8 P CA -0.219 62.881 63.100 -0.000 0.000 0.785 8 P CB 0.699 32.399 31.700 -0.000 0.000 0.923 9 L N 2.646 123.869 121.223 -0.000 0.000 2.483 9 L HA 0.136 4.476 4.340 -0.000 0.000 0.276 9 L C -1.119 175.751 176.870 -0.000 0.000 1.213 9 L CA -1.399 53.441 54.840 -0.000 0.000 0.843 9 L CB -0.601 41.458 42.059 -0.000 0.000 1.107 9 L HN 0.400 8.630 8.230 -0.000 0.000 0.487 10 P HA 0.220 4.640 4.420 -0.000 0.000 0.276 10 P C -0.227 177.073 177.300 -0.000 0.000 1.261 10 P CA -0.142 62.958 63.100 -0.000 0.000 0.800 10 P CB 1.577 33.277 31.700 -0.000 0.000 1.066 11 S N 0.000 115.700 115.700 -0.000 0.000 2.498 11 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 11 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 11 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 11 S HN 0.000 8.310 8.310 -0.000 0.000 0.517