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 2gch_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 0.173 108.973 108.800 -0.000 0.000 2.212 2 G HA2 0.043 4.003 3.960 -0.000 0.000 0.267 2 G HA3 0.043 4.003 3.960 -0.000 0.000 0.267 2 G C 0.215 175.115 174.900 -0.000 0.000 1.002 2 G CA 0.887 45.987 45.100 -0.000 0.000 0.729 2 G HN 2.618 10.908 8.290 -0.000 0.000 0.517 3 V N -1.055 118.859 119.914 -0.000 0.000 2.380 3 V HA 0.698 4.818 4.120 -0.000 0.000 0.272 3 V C -1.654 174.440 176.094 -0.000 0.000 1.011 3 V CA -1.785 60.515 62.300 -0.000 0.000 0.826 3 V CB 1.422 33.245 31.823 -0.000 0.000 1.040 3 V HN 0.170 8.360 8.190 -0.000 0.000 0.441 4 P HA 0.407 4.827 4.420 -0.000 0.000 0.271 4 P C 0.995 178.295 177.300 -0.000 0.000 1.218 4 P CA 0.235 63.335 63.100 -0.000 0.000 0.780 4 P CB 1.745 33.445 31.700 -0.000 0.000 0.901 5 A N 3.046 125.866 122.820 -0.000 0.000 1.930 5 A HA -0.030 4.290 4.320 -0.000 0.000 0.217 5 A C 1.068 178.652 177.584 -0.000 0.000 1.175 5 A CA 1.023 53.060 52.037 -0.000 0.000 0.627 5 A CB -0.485 18.515 19.000 -0.000 0.000 0.815 5 A HN 0.510 8.660 8.150 -0.000 0.000 0.443 6 I N 1.322 121.892 120.570 -0.000 0.000 2.330 6 I HA 0.242 4.412 4.170 -0.000 0.000 0.286 6 I C -0.748 175.369 176.117 -0.000 0.000 1.025 6 I CA -0.958 60.342 61.300 -0.000 0.000 1.197 6 I CB 0.440 38.440 38.000 -0.000 0.000 1.358 6 I HN 0.173 8.383 8.210 -0.000 0.000 0.467 7 Q N 6.987 126.787 119.800 -0.000 0.000 2.271 7 Q HA 0.226 4.566 4.340 -0.000 0.000 0.273 7 Q C -1.958 174.042 176.000 -0.000 0.000 1.051 7 Q CA -1.469 54.334 55.803 -0.000 0.000 0.901 7 Q CB 0.028 28.766 28.738 -0.000 0.000 1.174 7 Q HN 0.374 8.644 8.270 -0.000 0.000 0.385 8 P HA 0.031 4.451 4.420 -0.000 0.000 0.266 8 P C -0.614 176.686 177.300 -0.000 0.000 1.195 8 P CA -0.074 63.026 63.100 -0.000 0.000 0.768 8 P CB 0.597 32.297 31.700 -0.000 0.000 0.838 9 V N 4.950 124.864 119.914 -0.000 0.000 2.350 9 V HA 0.256 4.376 4.120 -0.000 0.000 0.285 9 V C 0.183 176.277 176.094 -0.000 0.000 1.014 9 V CA -0.569 61.730 62.300 -0.000 0.000 0.831 9 V CB 1.109 32.932 31.823 -0.000 0.000 1.000 9 V HN 0.427 8.617 8.190 -0.000 0.000 0.433 10 L N 5.039 126.262 121.223 -0.000 0.000 2.309 10 L HA 0.901 5.241 4.340 -0.000 0.000 0.282 10 L C 0.398 177.268 176.870 -0.000 0.000 1.036 10 L CA 0.445 55.285 54.840 -0.000 0.000 0.806 10 L CB 1.467 43.526 42.059 -0.000 0.000 1.220 10 L HN 0.924 9.154 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