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 1elw_1_D DATA FIRST_RESID 5 DATA SEQUENCE GPTIEEVD 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 5 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 5 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 5 G C 0.000 174.900 174.900 -0.000 0.000 0.946 5 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 6 P HA 0.456 4.876 4.420 -0.000 0.000 0.272 6 P C 0.271 177.571 177.300 -0.000 0.000 1.230 6 P CA -0.173 62.926 63.100 -0.000 0.000 0.788 6 P CB 0.688 32.388 31.700 -0.000 0.000 0.949 7 T N -1.350 113.204 114.554 -0.000 0.000 2.913 7 T HA 0.511 4.861 4.350 -0.000 0.000 0.287 7 T C 0.493 175.193 174.700 -0.000 0.000 1.008 7 T CA -0.776 61.324 62.100 -0.000 0.000 1.067 7 T CB 0.619 69.487 68.868 -0.000 0.000 0.996 7 T HN 0.302 8.542 8.240 -0.000 0.000 0.513 8 I N 2.218 122.788 120.570 -0.000 0.000 2.307 8 I HA 0.215 4.385 4.170 -0.000 0.000 0.289 8 I C 0.850 176.967 176.117 -0.000 0.000 1.021 8 I CA -0.637 60.663 61.300 -0.000 0.000 1.224 8 I CB 0.822 38.822 38.000 -0.000 0.000 1.376 8 I HN 0.690 8.900 8.210 -0.000 0.000 0.470 9 E N 5.844 126.044 120.200 -0.000 0.000 2.415 9 E HA 0.041 4.391 4.350 -0.000 0.000 0.262 9 E C -0.141 176.459 176.600 -0.000 0.000 1.038 9 E CA -0.390 56.010 56.400 -0.000 0.000 0.921 9 E CB 0.708 30.408 29.700 -0.000 0.000 0.950 9 E HN 0.402 8.762 8.360 -0.000 0.000 0.438 10 E N 1.084 121.284 120.200 -0.000 0.000 2.436 10 E HA -0.015 4.335 4.350 -0.000 0.000 0.262 10 E C 0.085 176.685 176.600 -0.000 0.000 1.063 10 E CA 0.011 56.411 56.400 -0.000 0.000 0.944 10 E CB 0.463 30.163 29.700 -0.000 0.000 0.950 10 E HN 0.309 8.669 8.360 -0.000 0.000 0.444 11 V N -0.612 119.302 119.914 -0.000 0.000 3.133 11 V HA 0.298 4.418 4.120 -0.000 0.000 0.305 11 V C 0.425 176.519 176.094 -0.000 0.000 1.084 11 V CA -0.494 61.806 62.300 -0.000 0.000 1.089 11 V CB 1.014 32.837 31.823 -0.000 0.000 1.073 11 V HN 0.447 8.637 8.190 -0.000 0.000 0.477 12 D N 0.000 120.400 120.400 -0.000 0.000 6.856 12 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 12 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 12 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 12 D HN 0.000 8.370 8.370 -0.000 0.000 0.683