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 2jet_1_A DATA FIRST_RESID -1 DATA SEQUENCE QACGVPTIQP VL 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 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 -1 Q C 0.000 176.000 176.000 -0.000 0.000 1.003 -1 Q CA 0.000 55.803 55.803 -0.000 0.000 1.022 -1 Q CB 0.000 28.738 28.738 -0.000 0.000 1.108 0 A N -0.032 122.788 122.820 -0.000 0.000 2.511 0 A HA 0.310 4.630 4.320 -0.000 0.000 0.201 0 A C -0.285 177.299 177.584 -0.000 0.000 1.628 0 A CA 0.473 52.510 52.037 -0.000 0.000 1.578 0 A CB -0.367 18.633 19.000 -0.000 0.000 1.443 0 A HN 1.372 9.522 8.150 -0.000 0.000 0.514 1 C N -0.060 119.240 119.300 -0.000 0.000 0.623 1 C HA 0.409 4.869 4.460 -0.000 0.000 0.099 1 C C 1.684 176.674 174.990 -0.000 0.000 0.315 1 C CA 0.151 59.169 59.018 -0.000 0.000 1.710 1 C CB -2.098 25.642 27.740 -0.000 0.000 2.973 1 C HN 3.013 11.243 8.230 -0.000 0.000 0.988 2 G N 2.585 111.385 108.800 -0.000 0.000 2.258 2 G HA2 0.064 4.024 3.960 -0.000 0.000 0.274 2 G HA3 0.064 4.024 3.960 -0.000 0.000 0.274 2 G C 0.040 174.940 174.900 -0.000 0.000 1.021 2 G CA 0.431 45.531 45.100 -0.000 0.000 0.798 2 G HN 2.471 10.761 8.290 -0.000 0.000 0.507 3 V N 0.993 120.907 119.914 -0.000 0.000 2.465 3 V HA 0.299 4.419 4.120 -0.000 0.000 0.263 3 V C -1.632 174.462 176.094 -0.000 0.000 0.981 3 V CA -1.387 60.913 62.300 -0.000 0.000 0.838 3 V CB 1.349 33.172 31.823 -0.000 0.000 1.068 3 V HN 0.231 8.421 8.190 -0.000 0.000 0.458 4 P HA 0.191 4.611 4.420 -0.000 0.000 0.269 4 P C 1.283 178.583 177.300 -0.000 0.000 1.209 4 P CA -0.024 63.075 63.100 -0.000 0.000 0.776 4 P CB 0.704 32.404 31.700 -0.000 0.000 0.876 5 T N -1.460 113.094 114.554 -0.000 0.000 3.085 5 T HA 0.103 4.453 4.350 -0.000 0.000 0.263 5 T C 0.682 175.382 174.700 -0.000 0.000 1.127 5 T CA 0.532 62.632 62.100 -0.000 0.000 1.103 5 T CB -0.405 68.463 68.868 -0.000 0.000 0.921 5 T HN 0.292 8.532 8.240 -0.000 0.000 0.510 6 I N 1.954 122.524 120.570 -0.000 0.000 2.420 6 I HA 0.280 4.450 4.170 -0.000 0.000 0.282 6 I C -0.142 175.975 176.117 -0.000 0.000 1.019 6 I CA -0.827 60.473 61.300 -0.000 0.000 1.130 6 I CB 1.691 39.691 38.000 -0.000 0.000 1.262 6 I HN 0.088 8.298 8.210 -0.000 0.000 0.454 7 Q N 6.969 126.769 119.800 -0.000 0.000 2.337 7 Q HA 0.220 4.560 4.340 -0.000 0.000 0.270 7 Q C -2.024 173.976 176.000 -0.000 0.000 1.002 7 Q CA -1.482 54.322 55.803 -0.000 0.000 0.888 7 Q CB 0.575 29.313 28.738 -0.000 0.000 1.222 7 Q HN 0.364 8.634 8.270 -0.000 0.000 0.400 8 P HA 0.105 4.525 4.420 -0.000 0.000 0.276 8 P C -0.981 176.319 177.300 -0.000 0.000 1.235 8 P CA -0.146 62.954 63.100 -0.000 0.000 0.772 8 P CB 0.746 32.446 31.700 -0.000 0.000 0.871 9 V N 5.076 124.990 119.914 -0.000 0.000 2.293 9 V HA 0.209 4.329 4.120 -0.000 0.000 0.275 9 V C 0.803 176.897 176.094 -0.000 0.000 1.021 9 V CA -0.479 61.821 62.300 -0.000 0.000 0.815 9 V CB 0.612 32.434 31.823 -0.000 0.000 1.025 9 V HN 0.460 8.650 8.190 -0.000 0.000 0.448 10 L N 0.000 121.223 121.223 -0.000 0.000 2.949 10 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 10 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 10 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 10 L HN 0.000 8.230 8.230 -0.000 0.000 0.502