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_F 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 -0.000 0.000 0.967 1 F CA 0.000 58.000 58.000 -0.000 0.000 1.383 1 F CB 0.000 39.000 39.000 -0.000 0.000 1.145 2 L N 4.778 125.826 121.223 -0.291 0.000 2.483 2 L HA 0.199 4.539 4.340 0.000 0.000 0.275 2 L C 0.459 177.183 176.870 -0.243 0.000 1.220 2 L CA -0.004 54.706 54.840 -0.218 0.000 0.833 2 L CB 0.636 42.569 42.059 -0.211 0.000 1.102 2 L HN 0.627 nan 8.230 nan 0.000 0.490 3 K N 2.619 122.964 120.400 -0.091 0.000 2.118 3 K HA 0.338 4.658 4.320 0.000 0.000 0.264 3 K C -0.661 175.895 176.600 -0.074 0.000 1.000 3 K CA -0.458 55.805 56.287 -0.040 0.000 0.929 3 K CB 1.096 33.602 32.500 0.009 0.000 1.021 3 K HN 0.671 nan 8.250 nan 0.000 0.463 4 E N 3.555 123.729 120.200 -0.045 0.000 2.352 4 E HA 0.354 4.704 4.350 0.000 0.000 0.280 4 E C -2.509 174.072 176.600 -0.031 0.000 0.930 4 E CA -1.657 54.708 56.400 -0.059 0.000 0.765 4 E CB 1.450 31.102 29.700 -0.080 0.000 1.219 4 E HN 0.567 nan 8.360 nan 0.000 0.434 5 P HA 0.331 nan 4.420 nan 0.000 0.289 5 P C -1.087 176.121 177.300 -0.153 0.000 1.299 5 P CA -0.614 62.402 63.100 -0.139 0.000 0.766 5 P CB 0.581 32.136 31.700 -0.240 0.000 1.226 6 V N 0.050 119.841 119.914 -0.204 0.000 2.483 6 V HA 0.226 4.346 4.120 0.000 0.000 0.297 6 V C -0.577 175.409 176.094 -0.180 0.000 1.027 6 V CA -0.584 61.642 62.300 -0.124 0.000 0.855 6 V CB 0.945 32.729 31.823 -0.066 0.000 0.995 6 V HN 0.539 nan 8.190 nan 0.000 0.424 7 H N 2.014 121.080 119.070 -0.005 0.000 2.467 7 H HA 0.632 5.188 4.556 0.000 0.000 0.331 7 H C 0.731 176.057 175.328 -0.004 0.000 1.120 7 H CA 0.470 56.515 56.048 -0.004 0.000 1.270 7 H CB 1.416 31.177 29.762 -0.002 0.000 1.466 7 H HN 0.829 nan 8.280 nan 0.000 0.504 8 G N 0.862 109.730 108.800 0.113 0.000 2.606 8 G HA2 0.360 4.320 3.960 0.000 0.000 0.252 8 G HA3 0.360 4.320 3.960 0.000 0.000 0.252 8 G C 0.231 175.166 174.900 0.059 0.000 1.206 8 G CA -0.242 44.895 45.100 0.062 0.000 0.861 8 G HN 0.630 nan 8.290 nan 0.000 0.561 9 V N 0.000 119.935 119.914 0.035 0.000 2.409 9 V HA 0.000 4.120 4.120 0.000 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 0.015 0.000 1.184 9 V HN 0.000 nan 8.190 nan 0.000 0.556