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 2v87_1_E DATA FIRST_RESID 1 DATA SEQUENCE AXTXQTARKS TGG 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 4.320 4.320 -0.000 0.000 0.244 1 A C 0.000 177.584 177.584 -0.000 0.000 1.274 1 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 1 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 6 T N -3.563 110.991 114.554 -0.000 0.000 3.084 6 T HA 0.567 4.917 4.350 -0.000 0.000 0.270 6 T C 0.784 175.484 174.700 -0.000 0.000 1.008 6 T CA 0.322 62.422 62.100 -0.000 0.000 0.900 6 T CB 0.627 69.496 68.868 -0.000 0.000 1.084 6 T HN 0.273 8.513 8.240 -0.000 0.000 0.538 7 A N 2.349 125.169 122.820 -0.000 0.000 2.401 7 A HA 0.629 4.949 4.320 -0.000 0.000 0.259 7 A C 0.133 177.717 177.584 -0.000 0.000 1.103 7 A CA -0.855 51.182 52.037 -0.000 0.000 0.789 7 A CB 0.180 19.180 19.000 -0.000 0.000 1.035 7 A HN 0.489 8.639 8.150 -0.000 0.000 0.491 8 R N 1.406 121.906 120.500 -0.000 0.000 2.538 8 R HA 0.186 4.526 4.340 -0.000 0.000 0.282 8 R C -0.595 175.705 176.300 -0.000 0.000 1.009 8 R CA 0.249 56.349 56.100 -0.000 0.000 1.063 8 R CB -0.425 29.875 30.300 -0.000 0.000 0.945 8 R HN 0.550 8.820 8.270 -0.000 0.000 0.414 9 K N 1.244 121.644 120.400 -0.000 0.000 2.237 9 K HA 0.151 4.471 4.320 -0.000 0.000 0.283 9 K C 0.418 177.018 176.600 -0.000 0.000 1.080 9 K CA 0.034 56.321 56.287 -0.000 0.000 0.965 9 K CB 0.688 33.188 32.500 -0.000 0.000 1.098 9 K HN 0.644 8.894 8.250 -0.000 0.000 0.434 10 S N 1.429 117.129 115.700 -0.000 0.000 5.776 10 S HA -0.000 4.470 4.470 -0.000 0.000 0.126 10 S C 0.813 175.413 174.600 -0.000 0.000 1.108 10 S CA 0.585 58.785 58.200 -0.000 0.000 1.418 10 S CB -0.217 62.983 63.200 -0.000 0.000 2.040 10 S HN 0.687 8.997 8.310 -0.000 0.000 0.591 11 T N 1.360 115.914 114.554 -0.000 0.000 13.322 11 T HA -0.275 4.075 4.350 -0.000 0.000 0.419 11 T C 1.433 176.133 174.700 -0.000 0.000 1.441 11 T CA 2.791 64.891 62.100 -0.000 0.000 2.359 11 T CB -2.202 66.666 68.868 -0.000 0.000 2.804 11 T HN 1.684 9.924 8.240 -0.000 0.000 0.600 12 G N 3.146 111.946 108.800 -0.000 0.000 3.909 12 G HA2 0.170 4.130 3.960 -0.000 0.000 0.273 12 G HA3 0.170 4.130 3.960 -0.000 0.000 0.273 12 G C 0.420 175.320 174.900 -0.000 0.000 0.774 12 G CA 1.468 46.568 45.100 -0.000 0.000 0.628 12 G HN 1.251 9.541 8.290 -0.000 0.000 0.762 13 G N 0.000 108.800 108.800 -0.000 0.000 0.000 13 G HA2 0.000 3.960 3.960 -0.000 0.000 0.000 13 G HA3 0.000 3.960 3.960 -0.000 0.000 0.000 13 G CA 0.000 45.100 45.100 -0.000 0.000 0.000 13 G HN 0.000 8.290 8.290 -0.000 0.000 0.000