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 3kyo_1_Q DATA FIRST_RESID 1 DATA SEQUENCE KLPAQFYIL 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 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.621 176.600 0.034 0.000 0.988 1 K CA 0.000 56.302 56.287 0.025 0.000 0.838 1 K CB 0.000 32.510 32.500 0.016 0.000 1.064 2 L N 4.213 125.468 121.223 0.054 0.000 2.464 2 L HA 0.371 4.711 4.340 0.000 0.000 0.264 2 L C -1.479 175.410 176.870 0.032 0.000 1.199 2 L CA -1.390 53.502 54.840 0.087 0.000 0.818 2 L CB 0.118 42.279 42.059 0.170 0.000 1.102 2 L HN 0.630 nan 8.230 nan 0.000 0.473 3 P HA 0.072 nan 4.420 nan 0.000 0.272 3 P C -0.246 176.899 177.300 -0.258 0.000 1.230 3 P CA -0.408 62.601 63.100 -0.151 0.000 0.788 3 P CB 1.032 32.587 31.700 -0.240 0.000 0.949 4 A N 1.413 124.094 122.820 -0.232 0.000 2.067 4 A HA -0.043 4.277 4.320 0.000 0.000 0.217 4 A C 1.038 178.412 177.584 -0.350 0.000 1.156 4 A CA 0.987 52.902 52.037 -0.204 0.000 0.683 4 A CB -0.259 18.671 19.000 -0.117 0.000 0.808 4 A HN 0.607 nan 8.150 nan 0.000 0.455 5 Q N -1.214 118.217 119.800 -0.616 0.000 2.377 5 Q HA 0.647 4.987 4.340 0.000 0.000 0.271 5 Q C -1.811 173.355 176.000 -1.389 0.000 1.077 5 Q CA -0.368 54.975 55.803 -0.766 0.000 0.820 5 Q CB 1.989 30.340 28.738 -0.645 0.000 1.347 5 Q HN 0.333 nan 8.270 nan 0.000 0.444 6 F N 0.493 120.078 119.950 -0.607 0.000 2.576 6 F HA 0.502 5.029 4.527 -0.000 0.000 0.313 6 F C -0.711 174.740 175.800 -0.582 0.000 1.078 6 F CA -0.810 56.889 58.000 -0.502 0.000 0.921 6 F CB 1.305 40.191 39.000 -0.191 0.000 1.232 6 F HN 0.392 nan 8.300 nan 0.000 0.459 7 Y N 1.241 121.639 120.300 0.162 0.000 2.602 7 Y HA 0.684 5.234 4.550 0.000 0.000 0.330 7 Y C -0.187 175.759 175.900 0.076 0.000 1.114 7 Y CA -1.289 56.861 58.100 0.083 0.000 1.182 7 Y CB 1.345 39.831 38.460 0.044 0.000 1.305 7 Y HN 0.296 nan 8.280 nan 0.000 0.502 8 I N 2.922 123.632 120.570 0.234 0.000 2.328 8 I HA 0.246 4.416 4.170 0.000 0.000 0.287 8 I C -0.466 175.716 176.117 0.107 0.000 1.012 8 I CA -0.177 61.201 61.300 0.130 0.000 1.195 8 I CB 0.441 38.501 38.000 0.100 0.000 1.350 8 I HN 0.327 nan 8.210 nan 0.000 0.464 9 L N 0.000 121.273 121.223 0.084 0.000 2.949 9 L HA 0.000 4.340 4.340 0.000 0.000 0.249 9 L CA 0.000 54.875 54.840 0.059 0.000 0.813 9 L CB 0.000 42.090 42.059 0.052 0.000 0.961 9 L HN 0.000 nan 8.230 nan 0.000 0.502