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 1h3h_1_B DATA FIRST_RESID 76 DATA SEQUENCE APSIDRSTKP A 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 76 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 76 A C 0.000 177.584 177.584 -0.000 0.000 1.274 76 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 76 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 77 P HA 0.082 4.502 4.420 -0.000 0.000 0.271 77 P C -0.804 176.496 177.300 -0.000 0.000 1.233 77 P CA -0.270 62.830 63.100 -0.000 0.000 0.764 77 P CB 0.675 32.375 31.700 -0.000 0.000 0.825 78 S N 2.209 117.909 115.700 -0.000 0.000 2.433 78 S HA 0.204 4.674 4.470 -0.000 0.000 0.310 78 S C -0.940 173.660 174.600 -0.000 0.000 1.097 78 S CA -0.660 57.540 58.200 -0.000 0.000 1.103 78 S CB 0.867 64.067 63.200 -0.000 0.000 0.992 78 S HN 0.116 8.426 8.310 -0.000 0.000 0.469 79 I N 4.857 125.427 120.570 -0.000 0.000 2.474 79 I HA 0.093 4.263 4.170 -0.000 0.000 0.294 79 I C -1.351 174.766 176.117 -0.000 0.000 1.005 79 I CA -0.858 60.441 61.300 -0.000 0.000 1.113 79 I CB 1.856 39.856 38.000 -0.000 0.000 1.289 79 I HN 0.269 8.479 8.210 -0.000 0.000 0.436 80 D N 5.974 126.374 120.400 -0.000 0.000 2.256 80 D HA 0.270 4.910 4.640 -0.000 0.000 0.240 80 D C 0.181 176.481 176.300 -0.000 0.000 1.062 80 D CA -0.714 53.286 54.000 -0.000 0.000 0.832 80 D CB 1.456 42.256 40.800 -0.000 0.000 1.135 80 D HN 0.220 8.590 8.370 -0.000 0.000 0.484 81 R N 1.447 121.947 120.500 -0.000 0.000 2.316 81 R HA -0.125 4.215 4.340 -0.000 0.000 0.202 81 R C 0.975 177.275 176.300 -0.000 0.000 1.029 81 R CA 1.588 57.688 56.100 -0.000 0.000 1.018 81 R CB -0.211 30.089 30.300 -0.000 0.000 0.888 81 R HN 0.506 8.776 8.270 -0.000 0.000 0.471 82 S N -1.521 114.179 115.700 -0.000 0.000 2.607 82 S HA -0.045 4.425 4.470 -0.000 0.000 0.224 82 S C 0.312 174.912 174.600 -0.000 0.000 0.969 82 S CA 1.988 60.188 58.200 -0.000 0.000 0.927 82 S CB -0.502 62.698 63.200 -0.000 0.000 0.772 82 S HN -0.233 7.999 8.310 -0.000 0.079 0.533 83 T N 1.046 115.600 114.554 -0.000 0.000 3.339 83 T HA 0.137 4.487 4.350 -0.000 0.000 0.292 83 T C -0.772 173.928 174.700 -0.000 0.000 1.012 83 T CA -0.544 61.556 62.100 -0.000 0.000 0.937 83 T CB 0.424 69.292 68.868 -0.000 0.000 1.164 83 T HN -0.674 7.467 8.240 -0.000 0.099 0.509 84 K N 3.571 123.971 120.400 -0.000 0.000 2.344 84 K HA -0.091 4.229 4.320 -0.000 0.000 0.260 84 K C -1.620 174.980 176.600 -0.000 0.000 0.988 84 K CA -0.226 56.061 56.287 -0.000 0.000 0.909 84 K CB -0.377 32.123 32.500 -0.000 0.000 0.968 84 K HN -0.821 7.429 8.250 -0.000 0.000 0.505 85 P HA -0.216 4.204 4.420 -0.000 0.000 0.247 85 P C -1.490 175.810 177.300 -0.000 0.000 1.147 85 P CA 0.865 63.965 63.100 -0.000 0.000 0.964 85 P CB -0.588 31.112 31.700 -0.000 0.000 0.944 86 A N 0.000 122.820 122.820 -0.000 0.000 0.000 86 A HA 0.000 4.320 4.320 -0.000 0.000 0.000 86 A CA 0.000 52.037 52.037 -0.000 0.000 0.000 86 A CB 0.000 19.000 19.000 -0.000 0.000 0.000 86 A HN 0.000 8.150 8.150 -0.000 0.000 0.000