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 3gze_1_Y DATA FIRST_RESID 2 DATA SEQUENCE PSPSPSPS 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 2 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 2 P C 0.000 177.300 177.300 -0.000 0.000 1.155 2 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 2 P CB 0.000 31.700 31.700 -0.000 0.000 0.726 3 S N 2.286 117.986 115.700 -0.000 0.000 2.641 3 S HA 0.652 5.122 4.470 -0.000 0.000 0.261 3 S C -1.908 172.692 174.600 -0.000 0.000 1.257 3 S CA -0.723 57.477 58.200 -0.000 0.000 0.983 3 S CB -0.156 63.044 63.200 -0.000 0.000 0.990 3 S HN 0.456 8.766 8.310 -0.000 0.000 0.572 4 P HA 0.302 4.722 4.420 -0.000 0.000 0.277 4 P C -0.871 176.429 177.300 -0.000 0.000 1.240 4 P CA -0.396 62.704 63.100 -0.000 0.000 0.798 4 P CB 0.393 32.093 31.700 -0.000 0.000 0.979 5 S N 2.264 117.964 115.700 -0.000 0.000 2.572 5 S HA 0.261 4.731 4.470 -0.000 0.000 0.279 5 S C -1.749 172.851 174.600 -0.000 0.000 1.341 5 S CA -0.626 57.574 58.200 -0.000 0.000 1.043 5 S CB -0.715 62.485 63.200 -0.000 0.000 0.887 5 S HN 0.486 8.796 8.310 -0.000 0.000 0.516 6 P HA 0.224 4.644 4.420 -0.000 0.000 0.276 6 P C -0.641 176.659 177.300 -0.000 0.000 1.230 6 P CA -0.386 62.714 63.100 -0.000 0.000 0.776 6 P CB 0.444 32.144 31.700 -0.000 0.000 0.888 7 S N 3.990 119.690 115.700 -0.000 0.000 2.563 7 S HA 0.183 4.653 4.470 -0.000 0.000 0.284 7 S C -1.377 173.223 174.600 -0.000 0.000 1.331 7 S CA -0.532 57.668 58.200 -0.000 0.000 1.047 7 S CB -0.797 62.403 63.200 -0.000 0.000 0.859 7 S HN 0.513 8.823 8.310 -0.000 0.000 0.514 8 P HA 0.281 4.701 4.420 -0.000 0.000 0.278 8 P C 0.339 177.639 177.300 -0.000 0.000 1.258 8 P CA -0.546 62.554 63.100 -0.000 0.000 0.811 8 P CB 0.487 32.187 31.700 -0.000 0.000 1.063 9 S N 0.000 115.700 115.700 -0.000 0.000 2.498 9 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 9 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 9 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 9 S HN 0.000 8.310 8.310 -0.000 0.000 0.517