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 2ian_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 0.140 120.340 120.200 -0.000 0.000 2.384 24 E HA 0.398 4.748 4.350 -0.000 0.000 0.266 24 E C -0.039 176.561 176.600 -0.000 0.000 1.012 24 E CA -0.407 55.993 56.400 -0.000 0.000 0.901 24 E CB 0.581 30.281 29.700 -0.000 0.000 0.967 24 E HN 0.247 8.607 8.360 -0.000 0.000 0.435 25 L N 5.458 126.681 121.223 -0.000 0.000 2.477 25 L HA 0.146 4.486 4.340 -0.000 0.000 0.272 25 L C 0.067 176.937 176.870 -0.000 0.000 1.157 25 L CA 0.482 55.322 54.840 -0.000 0.000 0.889 25 L CB -0.085 41.974 42.059 -0.000 0.000 1.158 25 L HN 0.592 8.822 8.230 -0.000 0.000 0.473 26 I N 3.201 123.771 120.570 -0.000 0.000 2.496 26 I HA 0.237 4.407 4.170 -0.000 0.000 0.285 26 I C 1.147 177.264 176.117 -0.000 0.000 1.080 26 I CA 0.149 61.449 61.300 -0.000 0.000 1.404 26 I CB 0.920 38.920 38.000 -0.000 0.000 1.403 26 I HN 0.697 8.907 8.210 -0.000 0.000 0.539 27 G N 4.138 112.938 108.800 -0.000 0.000 2.535 27 G HA2 0.665 4.625 3.960 -0.000 0.000 0.303 27 G HA3 0.665 4.625 3.960 -0.000 0.000 0.303 27 G C -0.672 174.228 174.900 -0.000 0.000 1.237 27 G CA -0.241 44.859 45.100 -0.000 0.000 0.986 27 G HN 0.525 8.815 8.290 -0.000 0.000 0.494 28 T N -0.702 113.852 114.554 -0.000 0.000 2.896 28 T HA 0.531 4.881 4.350 -0.000 0.000 0.297 28 T C -1.375 173.325 174.700 -0.000 0.000 1.108 28 T CA -0.412 61.688 62.100 -0.000 0.000 1.004 28 T CB 1.952 70.820 68.868 -0.000 0.000 1.159 28 T HN 0.280 8.520 8.240 -0.000 0.000 0.499 29 L N 3.175 124.398 121.223 -0.000 0.000 2.362 29 L HA 0.455 4.795 4.340 -0.000 0.000 0.275 29 L C 0.041 176.911 176.870 -0.000 0.000 0.998 29 L CA -0.640 54.200 54.840 -0.000 0.000 0.820 29 L CB 1.354 43.413 42.059 -0.000 0.000 1.270 29 L HN 0.769 8.999 8.230 -0.000 0.000 0.415 30 N N 3.033 121.733 118.700 -0.000 0.000 2.530 30 N HA 0.472 5.212 4.740 -0.000 0.000 0.273 30 N C -0.299 175.211 175.510 -0.000 0.000 1.173 30 N CA -0.712 52.338 53.050 -0.000 0.000 0.967 30 N CB 1.146 39.633 38.487 -0.000 0.000 1.109 30 N HN 0.702 9.082 8.380 -0.000 0.000 0.453 31 A N 1.245 124.065 122.820 -0.000 0.000 2.511 31 A HA 0.385 4.705 4.320 -0.000 0.000 0.242 31 A C 0.410 177.994 177.584 -0.000 0.000 1.069 31 A CA -0.410 51.627 52.037 -0.000 0.000 0.763 31 A CB -0.117 18.883 19.000 -0.000 0.000 1.001 31 A HN 0.868 9.018 8.150 -0.000 0.000 0.498 32 A N 3.140 125.960 122.820 -0.000 0.000 2.309 32 A HA 0.513 4.833 4.320 -0.000 0.000 0.298 32 A C 0.312 177.896 177.584 -0.000 0.000 1.165 32 A CA -0.599 51.438 52.037 -0.000 0.000 0.821 32 A CB 0.281 19.281 19.000 -0.000 0.000 1.102 32 A HN 0.786 8.936 8.150 -0.000 0.000 0.500 33 K N 1.555 121.955 120.400 -0.000 0.000 2.322 33 K HA 0.330 4.650 4.320 -0.000 0.000 0.283 33 K C 0.274 176.874 176.600 -0.000 0.000 1.042 33 K CA -0.329 55.958 56.287 -0.000 0.000 0.958 33 K CB 1.130 33.630 32.500 -0.000 0.000 0.984 33 K HN 0.645 8.895 8.250 -0.000 0.000 0.473 34 V N 1.314 121.228 119.914 -0.000 0.000 2.924 34 V HA 0.267 4.387 4.120 -0.000 0.000 0.305 34 V C -1.749 174.345 176.094 -0.000 0.000 1.073 34 V CA -1.532 60.768 62.300 -0.000 0.000 1.098 34 V CB 0.057 31.880 31.823 -0.000 0.000 1.000 34 V HN 0.689 8.879 8.190 -0.000 0.000 0.484 35 P HA 0.279 4.699 4.420 -0.000 0.000 0.269 35 P C -0.138 177.162 177.300 -0.000 0.000 1.209 35 P CA 0.017 63.117 63.100 -0.000 0.000 0.776 35 P CB 0.659 32.359 31.700 -0.000 0.000 0.876 36 A N 3.121 125.941 122.820 -0.000 0.000 2.546 36 A HA 0.097 4.417 4.320 -0.000 0.000 0.243 36 A C 0.309 177.893 177.584 -0.000 0.000 1.063 36 A CA -0.247 51.790 52.037 -0.000 0.000 0.757 36 A CB -0.655 18.345 19.000 -0.000 0.000 0.991 36 A HN 0.596 8.746 8.150 -0.000 0.000 0.503 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