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 1i7t_1_F DATA FIRST_RESID 1 DATA SEQUENCE ALWGVFPVL 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.646 177.584 0.103 0.000 1.274 1 A CA 0.000 52.079 52.037 0.070 0.000 0.836 1 A CB 0.000 19.040 19.000 0.067 0.000 0.831 2 L N 1.550 122.846 121.223 0.121 0.000 2.492 2 L HA 0.098 4.438 4.340 0.000 0.000 0.280 2 L C 0.716 177.743 176.870 0.261 0.000 1.240 2 L CA -0.009 54.938 54.840 0.178 0.000 0.831 2 L CB 0.350 42.508 42.059 0.166 0.000 1.100 2 L HN 0.857 nan 8.230 nan 0.000 0.505 3 W N 1.637 122.986 121.300 0.083 0.000 2.158 3 W HA 0.255 4.914 4.660 -0.000 0.000 0.339 3 W C 1.065 177.626 176.519 0.070 0.000 1.294 3 W CA -0.738 56.638 57.345 0.052 0.000 1.231 3 W CB 0.766 30.249 29.460 0.039 0.000 1.143 3 W HN 0.525 nan 8.180 nan 0.000 0.571 4 G N 2.939 111.675 108.800 -0.106 0.000 2.777 4 G HA2 0.126 4.086 3.960 0.000 0.000 0.211 4 G HA3 0.126 4.086 3.960 0.000 0.000 0.211 4 G C -0.332 173.809 174.900 -1.266 0.000 1.149 4 G CA 0.010 44.856 45.100 -0.423 0.000 0.785 4 G HN 0.259 nan 8.290 nan 0.000 0.536 5 V N 0.482 119.344 119.914 -1.754 0.000 2.716 5 V HA 0.527 4.647 4.120 0.000 0.000 0.304 5 V C -0.677 174.458 176.094 -1.598 0.000 1.053 5 V CA -0.567 60.685 62.300 -1.746 0.000 0.984 5 V CB 1.393 32.317 31.823 -1.499 0.000 1.021 5 V HN 0.243 nan 8.190 nan 0.000 0.467 6 F N 4.022 123.634 119.950 -0.563 0.000 2.531 6 F HA 0.376 4.903 4.527 0.000 0.000 0.333 6 F C -1.547 174.123 175.800 -0.218 0.000 1.292 6 F CA -1.651 56.141 58.000 -0.347 0.000 1.184 6 F CB 0.392 39.264 39.000 -0.213 0.000 1.426 6 F HN 0.392 nan 8.300 nan 0.000 0.559 7 P HA 0.176 nan 4.420 nan 0.000 0.269 7 P C -0.496 176.836 177.300 0.053 0.000 1.217 7 P CA -0.014 63.096 63.100 0.016 0.000 0.783 7 P CB 1.999 33.757 31.700 0.096 0.000 0.898 8 V N 1.526 121.468 119.914 0.045 0.000 2.914 8 V HA 0.304 4.424 4.120 0.000 0.000 0.314 8 V C 0.811 176.929 176.094 0.040 0.000 1.084 8 V CA -0.950 61.374 62.300 0.040 0.000 0.963 8 V CB 1.858 33.697 31.823 0.028 0.000 1.025 8 V HN 0.434 nan 8.190 nan 0.000 0.432 9 L N 0.000 121.244 121.223 0.036 0.000 2.949 9 L HA 0.000 4.340 4.340 0.000 0.000 0.249 9 L CA 0.000 54.859 54.840 0.032 0.000 0.813 9 L CB 0.000 42.076 42.059 0.029 0.000 0.961 9 L HN 0.000 nan 8.230 nan 0.000 0.502