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 3bgm_1_C DATA FIRST_RESID 1 DATA SEQUENCE RQAXLSISV 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 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 1 R C 0.000 176.300 176.300 -0.000 0.000 0.893 1 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 1 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 2 Q N 1.907 121.707 119.800 -0.000 0.000 2.394 2 Q HA 0.418 4.758 4.340 -0.000 0.000 0.248 2 Q C 0.411 176.411 176.000 -0.000 0.000 0.992 2 Q CA 0.270 56.072 55.803 -0.000 0.000 0.888 2 Q CB 1.111 29.849 28.738 -0.000 0.000 1.257 2 Q HN 0.663 8.933 8.270 -0.000 0.000 0.462 6 S N 2.346 118.046 115.700 -0.000 0.000 2.449 6 S HA 0.952 5.422 4.470 -0.000 0.000 0.310 6 S C -0.486 174.114 174.600 -0.000 0.000 1.096 6 S CA -0.496 57.704 58.200 -0.000 0.000 1.095 6 S CB 0.635 63.835 63.200 -0.000 0.000 1.007 6 S HN 1.082 9.392 8.310 -0.000 0.000 0.474 7 I N 1.141 121.711 120.570 -0.000 0.000 2.686 7 I HA 0.741 4.912 4.170 -0.000 0.000 0.295 7 I C -0.841 175.276 176.117 -0.000 0.000 1.114 7 I CA -0.741 60.559 61.300 -0.000 0.000 1.038 7 I CB 2.252 40.252 38.000 -0.000 0.000 1.238 7 I HN 0.470 8.680 8.210 -0.000 0.000 0.420 8 S N 3.927 119.627 115.700 -0.000 0.000 2.536 8 S HA 0.637 5.107 4.470 -0.000 0.000 0.298 8 S C 0.058 174.658 174.600 -0.000 0.000 1.083 8 S CA -0.745 57.455 58.200 -0.000 0.000 0.995 8 S CB 2.237 65.437 63.200 -0.000 0.000 1.058 8 S HN 0.723 9.033 8.310 -0.000 0.000 0.488 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