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 2gct_1_A DATA FIRST_RESID 1 DATA SEQUENCE CGVPAIQPVL S 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 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 1 C C 0.000 174.990 174.990 -0.000 0.000 1.270 1 C CA 0.000 59.018 59.018 -0.000 0.000 1.963 1 C CB 0.000 27.740 27.740 -0.000 0.000 2.134 2 G N 0.047 108.847 108.800 -0.000 0.000 2.166 2 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.260 2 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.260 2 G C -0.172 174.728 174.900 -0.000 0.000 0.986 2 G CA 0.549 45.649 45.100 -0.000 0.000 0.683 2 G HN 2.068 10.358 8.290 -0.000 0.000 0.527 3 V N 1.678 121.592 119.914 -0.000 0.000 2.327 3 V HA 0.389 4.509 4.120 -0.000 0.000 0.272 3 V C -1.628 174.466 176.094 -0.000 0.000 1.019 3 V CA -1.493 60.807 62.300 -0.000 0.000 0.814 3 V CB 1.288 33.111 31.823 -0.000 0.000 1.040 3 V HN 0.240 8.430 8.190 -0.000 0.000 0.440 4 P HA 0.382 4.802 4.420 -0.000 0.000 0.271 4 P C 0.942 178.242 177.300 -0.000 0.000 1.216 4 P CA -0.245 62.855 63.100 -0.000 0.000 0.776 4 P CB 1.433 33.133 31.700 -0.000 0.000 0.881 5 A N 2.836 125.656 122.820 -0.000 0.000 1.930 5 A HA -0.034 4.286 4.320 -0.000 0.000 0.217 5 A C 0.967 178.551 177.584 -0.000 0.000 1.175 5 A CA 0.981 53.018 52.037 -0.000 0.000 0.627 5 A CB -0.708 18.292 19.000 -0.000 0.000 0.815 5 A HN 0.578 8.728 8.150 -0.000 0.000 0.443 6 I N 0.502 121.072 120.570 -0.000 0.000 2.339 6 I HA 0.157 4.327 4.170 -0.000 0.000 0.290 6 I C -0.354 175.763 176.117 -0.000 0.000 0.994 6 I CA -0.287 61.013 61.300 -0.000 0.000 1.191 6 I CB 1.692 39.692 38.000 -0.000 0.000 1.343 6 I HN 0.250 8.460 8.210 -0.000 0.000 0.458 7 Q N 7.167 126.967 119.800 -0.000 0.000 2.297 7 Q HA 0.266 4.606 4.340 -0.000 0.000 0.267 7 Q C -2.065 173.935 176.000 -0.000 0.000 1.006 7 Q CA -1.744 54.059 55.803 -0.000 0.000 0.896 7 Q CB 0.247 28.985 28.738 -0.000 0.000 1.186 7 Q HN 0.342 8.612 8.270 -0.000 0.000 0.392 8 P HA 0.063 4.483 4.420 -0.000 0.000 0.269 8 P C -1.041 176.259 177.300 -0.000 0.000 1.209 8 P CA -0.147 62.953 63.100 -0.000 0.000 0.776 8 P CB 0.634 32.334 31.700 -0.000 0.000 0.876 9 V N 3.676 123.590 119.914 -0.000 0.000 2.447 9 V HA 0.158 4.278 4.120 -0.000 0.000 0.292 9 V C 1.160 177.254 176.094 -0.000 0.000 1.021 9 V CA -0.252 62.048 62.300 -0.000 0.000 0.850 9 V CB 1.383 33.206 31.823 -0.000 0.000 1.005 9 V HN 0.540 8.730 8.190 -0.000 0.000 0.426 10 L N 3.428 124.651 121.223 -0.000 0.000 2.307 10 L HA 0.440 4.780 4.340 -0.000 0.000 0.211 10 L C 1.112 177.982 176.870 -0.000 0.000 1.099 10 L CA 1.519 56.359 54.840 -0.000 0.000 0.816 10 L CB 0.378 42.437 42.059 -0.000 0.000 0.952 10 L HN 0.947 9.177 8.230 -0.000 0.000 0.455 11 S N 0.000 115.700 115.700 -0.000 0.000 0.000 11 S HA 0.000 4.470 4.470 -0.000 0.000 0.000 11 S CA 0.000 58.200 58.200 -0.000 0.000 0.000 11 S CB 0.000 63.200 63.200 -0.000 0.000 0.000 11 S HN 0.000 8.310 8.310 -0.000 0.000 0.000