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 7gch_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 -0.005 108.795 108.800 -0.000 0.000 2.179 2 G HA2 0.001 3.961 3.960 -0.000 0.000 0.260 2 G HA3 0.001 3.961 3.960 -0.000 0.000 0.260 2 G C 0.176 175.076 174.900 -0.000 0.000 0.977 2 G CA 0.538 45.638 45.100 -0.000 0.000 0.641 2 G HN 2.610 10.900 8.290 -0.000 0.000 0.533 3 V N 1.389 121.303 119.914 -0.000 0.000 2.320 3 V HA 0.667 4.787 4.120 -0.000 0.000 0.268 3 V C -1.476 174.618 176.094 -0.000 0.000 1.021 3 V CA -1.633 60.666 62.300 -0.000 0.000 0.813 3 V CB 0.774 32.597 31.823 -0.000 0.000 1.054 3 V HN 0.208 8.398 8.190 -0.000 0.000 0.444 4 P HA 0.210 4.630 4.420 -0.000 0.000 0.266 4 P C 0.859 178.159 177.300 -0.000 0.000 1.193 4 P CA 0.462 63.562 63.100 -0.000 0.000 0.770 4 P CB 1.186 32.886 31.700 -0.000 0.000 0.836 5 A N 2.588 125.409 122.820 -0.000 0.000 2.167 5 A HA 0.104 4.424 4.320 -0.000 0.000 0.214 5 A C 0.979 178.563 177.584 -0.000 0.000 1.151 5 A CA 0.576 52.613 52.037 -0.000 0.000 0.735 5 A CB -0.434 18.566 19.000 -0.000 0.000 0.802 5 A HN 0.562 8.712 8.150 -0.000 0.000 0.467 6 I N 0.436 121.006 120.570 -0.000 0.000 2.439 6 I HA 0.134 4.304 4.170 -0.000 0.000 0.283 6 I C -0.628 175.489 176.117 -0.000 0.000 1.023 6 I CA -0.412 60.888 61.300 -0.000 0.000 1.100 6 I CB 1.729 39.729 38.000 -0.000 0.000 1.238 6 I HN 0.166 8.376 8.210 -0.000 0.000 0.445 7 Q N 6.869 126.669 119.800 -0.000 0.000 2.271 7 Q HA 0.170 4.510 4.340 -0.000 0.000 0.273 7 Q C -2.104 173.896 176.000 -0.000 0.000 1.051 7 Q CA -1.525 54.278 55.803 -0.000 0.000 0.901 7 Q CB 0.401 29.139 28.738 -0.000 0.000 1.174 7 Q HN 0.301 8.571 8.270 -0.000 0.000 0.385 8 P HA -0.052 4.368 4.420 -0.000 0.000 0.264 8 P C -1.069 176.231 177.300 -0.000 0.000 1.193 8 P CA -0.053 63.047 63.100 -0.000 0.000 0.763 8 P CB 0.435 32.135 31.700 -0.000 0.000 0.810 9 V N 2.266 122.180 119.914 -0.000 0.000 2.384 9 V HA 0.498 4.618 4.120 -0.000 0.000 0.287 9 V C -0.591 175.503 176.094 -0.000 0.000 1.020 9 V CA -0.802 61.498 62.300 -0.000 0.000 0.850 9 V CB 0.927 32.750 31.823 -0.000 0.000 0.987 9 V HN 0.234 8.424 8.190 -0.000 0.000 0.436 10 L N 5.853 127.076 121.223 -0.000 0.000 2.265 10 L HA 0.953 5.293 4.340 -0.000 0.000 0.288 10 L C 0.593 177.463 176.870 -0.000 0.000 1.058 10 L CA 0.850 55.690 54.840 -0.000 0.000 0.809 10 L CB 0.515 42.574 42.059 -0.000 0.000 1.179 10 L HN 1.188 9.418 8.230 -0.000 0.000 0.429 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