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 1klu_1_C DATA FIRST_RESID 23 DATA SEQUENCE GELIGTLNAA KVPAD 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 23 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 23 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 23 G C 0.000 174.900 174.900 -0.000 0.000 0.946 23 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 24 E N -0.385 119.815 120.200 -0.000 0.000 2.413 24 E HA 0.227 4.577 4.350 -0.000 0.000 0.263 24 E C -0.485 176.115 176.600 -0.000 0.000 1.015 24 E CA -0.342 56.058 56.400 -0.000 0.000 0.916 24 E CB 1.629 31.329 29.700 -0.000 0.000 0.947 24 E HN 0.289 8.649 8.360 -0.000 0.000 0.440 25 L N 4.003 125.226 121.223 -0.000 0.000 2.313 25 L HA 0.197 4.537 4.340 -0.000 0.000 0.282 25 L C -0.491 176.379 176.870 -0.000 0.000 1.092 25 L CA 0.194 55.034 54.840 -0.000 0.000 0.831 25 L CB 0.397 42.456 42.059 -0.000 0.000 1.159 25 L HN 0.463 8.693 8.230 -0.000 0.000 0.442 26 I N 4.905 125.475 120.570 -0.000 0.000 2.471 26 I HA 0.222 4.392 4.170 -0.000 0.000 0.286 26 I C 1.081 177.198 176.117 -0.000 0.000 1.079 26 I CA 0.166 61.466 61.300 -0.000 0.000 1.398 26 I CB 0.688 38.688 38.000 -0.000 0.000 1.403 26 I HN 0.745 8.955 8.210 -0.000 0.000 0.530 27 G N 4.140 112.940 108.800 -0.000 0.000 2.425 27 G HA2 0.493 4.453 3.960 -0.000 0.000 0.302 27 G HA3 0.493 4.453 3.960 -0.000 0.000 0.302 27 G C -0.519 174.381 174.900 -0.000 0.000 1.159 27 G CA -0.239 44.861 45.100 -0.000 0.000 0.865 27 G HN 0.502 8.793 8.290 -0.000 0.000 0.515 28 T N 1.017 115.571 114.554 -0.000 0.000 2.855 28 T HA 0.406 4.756 4.350 -0.000 0.000 0.281 28 T C -0.647 174.053 174.700 -0.000 0.000 1.007 28 T CA -0.352 61.748 62.100 -0.000 0.000 1.009 28 T CB 1.623 70.491 68.868 -0.000 0.000 0.983 28 T HN 0.255 8.495 8.240 -0.000 0.000 0.455 29 L N 4.173 125.396 121.223 -0.000 0.000 2.289 29 L HA 0.449 4.789 4.340 -0.000 0.000 0.285 29 L C -0.092 176.778 176.870 -0.000 0.000 1.049 29 L CA -0.611 54.229 54.840 -0.000 0.000 0.804 29 L CB 0.765 42.824 42.059 -0.000 0.000 1.195 29 L HN 0.508 8.738 8.230 -0.000 0.000 0.428 30 N N 3.311 122.011 118.700 -0.000 0.000 2.530 30 N HA 0.312 5.052 4.740 -0.000 0.000 0.273 30 N C -0.258 175.252 175.510 -0.000 0.000 1.173 30 N CA -0.162 52.888 53.050 -0.000 0.000 0.967 30 N CB 1.157 39.644 38.487 -0.000 0.000 1.109 30 N HN 0.737 9.117 8.380 -0.000 0.000 0.453 31 A N 1.076 123.896 122.820 -0.000 0.000 2.477 31 A HA 0.483 4.803 4.320 -0.000 0.000 0.246 31 A C 0.361 177.945 177.584 -0.000 0.000 1.078 31 A CA -0.490 51.547 52.037 -0.000 0.000 0.770 31 A CB -0.043 18.957 19.000 -0.000 0.000 1.011 31 A HN 0.712 8.862 8.150 -0.000 0.000 0.494 32 A N 3.188 126.008 122.820 -0.000 0.000 2.331 32 A HA 0.500 4.820 4.320 -0.000 0.000 0.283 32 A C 0.304 177.888 177.584 -0.000 0.000 1.142 32 A CA -0.515 51.522 52.037 -0.000 0.000 0.812 32 A CB 0.208 19.209 19.000 -0.000 0.000 1.074 32 A HN 0.784 8.934 8.150 -0.000 0.000 0.497 33 K N 1.637 122.037 120.400 -0.000 0.000 2.276 33 K HA 0.366 4.686 4.320 -0.000 0.000 0.283 33 K C 0.221 176.821 176.600 -0.000 0.000 1.044 33 K CA -0.451 55.836 56.287 -0.000 0.000 0.944 33 K CB 1.126 33.626 32.500 -0.000 0.000 1.012 33 K HN 0.626 8.876 8.250 -0.000 0.000 0.472 34 V N 0.881 120.795 119.914 -0.000 0.000 3.051 34 V HA 0.202 4.322 4.120 -0.000 0.000 0.306 34 V C -1.668 174.426 176.094 -0.000 0.000 1.083 34 V CA -1.624 60.676 62.300 -0.000 0.000 1.104 34 V CB -0.346 31.477 31.823 -0.000 0.000 1.027 34 V HN 0.702 8.892 8.190 -0.000 0.000 0.483 35 P HA 0.267 4.687 4.420 -0.000 0.000 0.265 35 P C -0.096 177.204 177.300 -0.000 0.000 1.193 35 P CA 0.161 63.261 63.100 -0.000 0.000 0.765 35 P CB 0.553 32.253 31.700 -0.000 0.000 0.823 36 A N 3.075 125.895 122.820 -0.000 0.000 2.366 36 A HA 0.152 4.472 4.320 -0.000 0.000 0.249 36 A C 0.582 178.166 177.584 -0.000 0.000 1.084 36 A CA -0.353 51.684 52.037 -0.000 0.000 0.794 36 A CB -0.112 18.888 19.000 -0.000 0.000 1.034 36 A HN 0.554 8.704 8.150 -0.000 0.000 0.491 37 D N 0.000 120.400 120.400 -0.000 0.000 0.000 37 D HA 0.000 4.640 4.640 -0.000 0.000 0.000 37 D CA 0.000 54.000 54.000 -0.000 0.000 0.000 37 D CB 0.000 40.800 40.800 -0.000 0.000 0.000 37 D HN 0.000 8.370 8.370 -0.000 0.000 0.000