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 1i8h_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVSVVRXPPK SPS 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 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 1 K C 0.000 176.600 176.600 -0.000 0.000 0.988 1 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 1 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 2 V N 4.208 124.122 119.914 -0.000 0.000 2.715 2 V HA 0.141 4.261 4.120 -0.000 0.000 0.299 2 V C -0.819 175.275 176.094 -0.000 0.000 1.054 2 V CA 0.202 62.502 62.300 -0.000 0.000 1.077 2 V CB 0.841 32.663 31.823 -0.000 0.000 0.972 2 V HN 0.107 8.297 8.190 -0.000 0.000 0.484 3 S N 3.853 119.553 115.700 -0.000 0.000 2.536 3 S HA 0.121 4.591 4.470 -0.000 0.000 0.271 3 S C -0.918 173.682 174.600 -0.000 0.000 1.134 3 S CA -0.614 57.587 58.200 -0.000 0.000 0.897 3 S CB 1.793 64.993 63.200 -0.000 0.000 1.094 3 S HN -0.048 8.262 8.310 -0.000 0.000 0.473 4 V N 4.571 124.485 119.914 -0.000 0.000 3.051 4 V HA 0.045 4.165 4.120 -0.000 0.000 0.306 4 V C -0.461 175.633 176.094 -0.000 0.000 1.083 4 V CA -0.167 62.133 62.300 -0.000 0.000 1.104 4 V CB 1.039 32.862 31.823 -0.000 0.000 1.027 4 V HN 0.121 8.311 8.190 -0.000 0.000 0.483 5 V N 4.638 124.552 119.914 -0.000 0.000 2.470 5 V HA -0.064 4.056 4.120 -0.000 0.000 0.276 5 V C 0.046 176.140 176.094 -0.000 0.000 1.040 5 V CA 0.889 63.189 62.300 -0.000 0.000 1.008 5 V CB 0.204 32.027 31.823 -0.000 0.000 0.990 5 V HN 0.099 8.289 8.190 -0.000 0.000 0.477 9 P HA 0.132 4.552 4.420 -0.000 0.000 0.290 9 P C -0.836 176.464 177.300 -0.000 0.000 1.352 9 P CA 0.214 63.313 63.100 -0.000 0.000 0.784 9 P CB 0.535 32.235 31.700 -0.000 0.000 1.871 10 K N -1.588 118.812 120.400 -0.000 0.000 2.466 10 K HA 0.177 4.497 4.320 -0.000 0.000 0.277 10 K C -1.213 175.387 176.600 -0.000 0.000 1.039 10 K CA -0.829 55.458 56.287 -0.000 0.000 0.904 10 K CB 1.086 33.586 32.500 -0.000 0.000 1.506 10 K HN -0.214 8.036 8.250 -0.000 0.000 0.441 11 S N 0.715 116.415 115.700 -0.000 0.000 2.549 11 S HA 0.138 4.609 4.470 -0.000 0.000 0.283 11 S C 0.002 174.602 174.600 -0.000 0.000 1.320 11 S CA -1.044 57.156 58.200 -0.000 0.000 1.058 11 S CB 0.515 63.715 63.200 -0.000 0.000 0.882 11 S HN 0.092 8.402 8.310 -0.000 0.000 0.498 12 P HA 0.209 4.629 4.420 -0.000 0.000 0.237 12 P C -1.098 176.202 177.300 -0.000 0.000 1.723 12 P CA -0.158 62.942 63.100 -0.000 0.000 0.882 12 P CB -1.303 30.398 31.700 -0.000 0.000 1.810 13 S N 0.000 115.700 115.700 -0.000 0.000 0.000 13 S HA 0.000 4.470 4.470 -0.000 0.000 0.000 13 S CA 0.000 58.200 58.200 -0.000 0.000 0.000 13 S CB 0.000 63.200 63.200 -0.000 0.000 0.000 13 S HN 0.000 8.201 8.310 -0.000 0.109 0.000