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 1i1f_1_C DATA FIRST_RESID 1 DATA SEQUENCE FLKEPVHGV 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 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.800 175.800 -0.001 0.000 0.967 1 F CA 0.000 58.000 58.000 -0.001 0.000 1.383 1 F CB 0.000 39.000 39.000 -0.000 0.000 1.145 2 L N 4.750 125.810 121.223 -0.272 0.000 2.467 2 L HA 0.227 4.569 4.340 0.003 0.000 0.270 2 L C 0.388 177.114 176.870 -0.239 0.000 1.205 2 L CA -0.080 54.634 54.840 -0.211 0.000 0.828 2 L CB 0.692 42.627 42.059 -0.207 0.000 1.101 2 L HN 0.614 nan 8.230 nan 0.000 0.479 3 K N 2.632 122.976 120.400 -0.093 0.000 2.144 3 K HA 0.334 4.655 4.320 0.003 0.000 0.270 3 K C -0.714 175.841 176.600 -0.074 0.000 1.005 3 K CA -0.438 55.824 56.287 -0.042 0.000 0.932 3 K CB 1.091 33.596 32.500 0.008 0.000 1.021 3 K HN 0.623 nan 8.250 nan 0.000 0.462 4 E N 3.788 123.959 120.200 -0.048 0.000 2.352 4 E HA 0.343 4.695 4.350 0.003 0.000 0.280 4 E C -2.481 174.099 176.600 -0.034 0.000 0.930 4 E CA -1.820 54.542 56.400 -0.062 0.000 0.765 4 E CB 1.535 31.185 29.700 -0.083 0.000 1.219 4 E HN 0.599 nan 8.360 nan 0.000 0.434 5 P HA 0.320 nan 4.420 nan 0.000 0.277 5 P C -1.095 176.104 177.300 -0.168 0.000 1.271 5 P CA -0.610 62.403 63.100 -0.145 0.000 0.795 5 P CB 0.683 32.235 31.700 -0.247 0.000 1.101 6 V N 0.623 120.411 119.914 -0.209 0.000 2.444 6 V HA 0.228 4.349 4.120 0.003 0.000 0.294 6 V C -0.474 175.510 176.094 -0.184 0.000 1.022 6 V CA -0.572 61.650 62.300 -0.130 0.000 0.850 6 V CB 0.796 32.578 31.823 -0.068 0.000 0.992 6 V HN 0.550 nan 8.190 nan 0.000 0.426 7 H N 2.077 121.144 119.070 -0.006 0.000 2.467 7 H HA 0.630 5.187 4.556 0.002 0.000 0.331 7 H C 0.722 176.047 175.328 -0.004 0.000 1.120 7 H CA 0.430 56.475 56.048 -0.004 0.000 1.270 7 H CB 1.464 31.225 29.762 -0.002 0.000 1.466 7 H HN 0.829 nan 8.280 nan 0.000 0.504 8 G N 0.938 109.803 108.800 0.108 0.000 2.634 8 G HA2 0.361 4.322 3.960 0.003 0.000 0.255 8 G HA3 0.361 4.322 3.960 0.003 0.000 0.255 8 G C 0.229 175.164 174.900 0.058 0.000 1.205 8 G CA -0.239 44.897 45.100 0.059 0.000 0.884 8 G HN 0.628 nan 8.290 nan 0.000 0.549 9 V N 0.000 119.935 119.914 0.034 0.000 2.409 9 V HA 0.000 4.122 4.120 0.003 0.000 0.244 9 V CA 0.000 62.314 62.300 0.023 0.000 1.235 9 V CB 0.000 31.832 31.823 0.016 0.000 1.184 9 V HN 0.000 nan 8.190 nan 0.000 0.556