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 4gch_1_E 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 -0.023 108.777 108.800 -0.000 0.000 2.180 2 G HA2 0.035 3.995 3.960 -0.000 0.000 0.263 2 G HA3 0.035 3.995 3.960 -0.000 0.000 0.263 2 G C 0.166 175.066 174.900 -0.000 0.000 0.989 2 G CA 0.840 45.940 45.100 -0.000 0.000 0.692 2 G HN 2.628 10.918 8.290 -0.000 0.000 0.526 3 V N -1.058 118.856 119.914 -0.000 0.000 2.357 3 V HA 0.730 4.850 4.120 -0.000 0.000 0.281 3 V C -1.385 174.709 176.094 -0.000 0.000 1.015 3 V CA -1.909 60.391 62.300 -0.000 0.000 0.827 3 V CB 1.490 33.313 31.823 -0.000 0.000 1.018 3 V HN 0.187 8.377 8.190 -0.000 0.000 0.432 4 P HA 0.198 4.618 4.420 -0.000 0.000 0.267 4 P C 0.869 178.169 177.300 -0.000 0.000 1.201 4 P CA 0.475 63.575 63.100 -0.000 0.000 0.775 4 P CB 1.265 32.965 31.700 -0.000 0.000 0.854 5 A N 2.410 125.230 122.820 -0.000 0.000 2.021 5 A HA 0.049 4.369 4.320 -0.000 0.000 0.216 5 A C 1.028 178.612 177.584 -0.000 0.000 1.163 5 A CA 0.754 52.791 52.037 -0.000 0.000 0.676 5 A CB -0.203 18.797 19.000 -0.000 0.000 0.818 5 A HN 0.462 8.612 8.150 -0.000 0.000 0.453 6 I N 1.772 122.342 120.570 -0.000 0.000 2.330 6 I HA 0.214 4.384 4.170 -0.000 0.000 0.286 6 I C -0.543 175.574 176.117 -0.000 0.000 1.025 6 I CA -0.767 60.533 61.300 -0.000 0.000 1.197 6 I CB 0.506 38.505 38.000 -0.000 0.000 1.358 6 I HN 0.280 8.490 8.210 -0.000 0.000 0.467 7 Q N 7.193 126.993 119.800 -0.000 0.000 2.296 7 Q HA 0.289 4.629 4.340 -0.000 0.000 0.262 7 Q C -1.914 174.086 176.000 -0.000 0.000 0.981 7 Q CA -1.411 54.392 55.803 -0.000 0.000 0.905 7 Q CB 0.607 29.345 28.738 -0.000 0.000 1.186 7 Q HN 0.398 8.668 8.270 -0.000 0.000 0.399 8 P HA 0.123 4.543 4.420 -0.000 0.000 0.271 8 P C -0.647 176.653 177.300 -0.000 0.000 1.216 8 P CA -0.215 62.885 63.100 -0.000 0.000 0.776 8 P CB 0.763 32.463 31.700 -0.000 0.000 0.881 9 V N 4.534 124.448 119.914 -0.000 0.000 2.384 9 V HA 0.256 4.376 4.120 -0.000 0.000 0.287 9 V C 0.234 176.328 176.094 -0.000 0.000 1.020 9 V CA -0.582 61.718 62.300 -0.000 0.000 0.850 9 V CB 1.148 32.971 31.823 -0.000 0.000 0.987 9 V HN 0.379 8.569 8.190 -0.000 0.000 0.436 10 L N 5.921 127.144 121.223 -0.000 0.000 2.295 10 L HA 0.874 5.214 4.340 -0.000 0.000 0.281 10 L C 0.340 177.210 176.870 -0.000 0.000 1.018 10 L CA 0.486 55.326 54.840 -0.000 0.000 0.841 10 L CB 0.899 42.958 42.059 -0.000 0.000 1.218 10 L HN 0.902 9.132 8.230 -0.000 0.000 0.424 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