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 2gtw_1_F DATA FIRST_RESID 1 DATA SEQUENCE LAGIGILTV 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 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 1 L C 0.000 176.870 176.870 -0.000 0.000 1.165 1 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 1 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 2 A N 0.329 123.149 122.820 -0.000 0.000 2.440 2 A HA 0.538 4.858 4.320 -0.000 0.000 0.251 2 A C 0.958 178.542 177.584 -0.000 0.000 1.089 2 A CA 0.646 52.683 52.037 -0.000 0.000 0.779 2 A CB 0.551 19.551 19.000 -0.000 0.000 1.022 2 A HN 0.953 9.103 8.150 -0.000 0.000 0.492 3 G N 1.221 110.021 108.800 -0.000 0.000 3.159 3 G HA2 0.429 4.389 3.960 -0.000 0.000 0.232 3 G HA3 0.429 4.389 3.960 -0.000 0.000 0.232 3 G C 0.335 175.235 174.900 -0.000 0.000 1.116 3 G CA 0.588 45.688 45.100 -0.000 0.000 0.767 3 G HN 0.987 9.277 8.290 -0.000 0.000 0.547 4 I N -5.637 114.933 120.570 -0.000 0.000 2.969 4 I HA 0.764 4.934 4.170 -0.000 0.000 0.307 4 I C 0.917 177.034 176.117 -0.000 0.000 1.149 4 I CA -0.620 60.680 61.300 -0.000 0.000 1.008 4 I CB 2.052 40.052 38.000 -0.000 0.000 1.232 4 I HN 0.220 8.430 8.210 -0.000 0.000 0.435 5 G N 3.133 111.933 108.800 -0.000 0.000 2.179 5 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.260 5 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.260 5 G C -0.100 174.800 174.900 -0.000 0.000 0.977 5 G CA 0.129 45.229 45.100 -0.000 0.000 0.641 5 G HN 0.554 8.844 8.290 -0.000 0.000 0.533 6 I N 1.714 122.284 120.570 -0.000 0.000 2.337 6 I HA 0.523 4.693 4.170 -0.000 0.000 0.285 6 I C 0.381 176.498 176.117 -0.000 0.000 1.041 6 I CA -0.388 60.912 61.300 -0.000 0.000 1.199 6 I CB 0.590 38.590 38.000 -0.000 0.000 1.370 6 I HN 0.030 8.240 8.210 -0.000 0.000 0.470 7 L N 4.685 125.908 121.223 -0.000 0.000 2.371 7 L HA 0.457 4.797 4.340 -0.000 0.000 0.262 7 L C 0.550 177.420 176.870 -0.000 0.000 1.006 7 L CA -0.827 54.013 54.840 -0.000 0.000 0.818 7 L CB 2.617 44.676 42.059 -0.000 0.000 1.354 7 L HN 0.552 8.782 8.230 -0.000 0.000 0.415 8 T N -0.506 114.048 114.554 -0.000 0.000 2.946 8 T HA 0.229 4.579 4.350 -0.000 0.000 0.311 8 T C 0.481 175.181 174.700 -0.000 0.000 1.063 8 T CA -0.739 61.361 62.100 -0.000 0.000 1.139 8 T CB 0.835 69.703 68.868 -0.000 0.000 0.994 8 T HN 0.426 8.666 8.240 -0.000 0.000 0.547 9 V N 0.000 119.914 119.914 -0.000 0.000 2.409 9 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 9 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 9 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 9 V HN 0.000 8.190 8.190 -0.000 0.000 0.556