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 1aj1_1_A DATA FIRST_RESID 2 DATA SEQUENCE SGWVCXLXIE CGXVICAC 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 2 S HA 0.000 4.368 4.470 -0.171 0.000 0.327 2 S C 0.000 174.492 174.600 -0.181 0.000 1.055 2 S CA 0.000 58.105 58.200 -0.158 0.000 1.107 2 S CB 0.000 63.150 63.200 -0.084 0.000 0.593 3 G N 4.229 112.842 108.800 -0.312 0.000 2.742 3 G HA2 -0.246 3.496 3.960 -0.363 0.000 0.255 3 G HA3 -0.246 3.612 3.960 -0.170 0.000 0.255 3 G C -0.974 173.567 174.900 -0.598 0.000 1.322 3 G CA -0.085 44.812 45.100 -0.339 0.000 0.967 3 G HN 0.108 8.148 8.290 -0.417 0.000 0.556 4 W N 1.311 122.611 121.300 -0.000 0.000 2.162 4 W HA 0.156 4.816 4.660 -0.000 0.000 0.292 4 W C -0.307 176.212 176.519 -0.000 0.000 0.998 4 W CA -0.735 56.610 57.345 -0.000 0.000 1.570 4 W CB 0.248 29.708 29.460 -0.000 0.000 1.644 4 W HN -0.172 8.030 8.180 0.036 0.000 0.360 5 V N 2.499 122.497 119.914 0.140 0.000 2.261 5 V HA -0.032 4.149 4.120 0.100 0.000 0.235 5 V C 1.036 177.208 176.094 0.129 0.000 1.044 5 V CA 0.604 62.965 62.300 0.101 0.000 1.007 5 V CB 0.088 31.938 31.823 0.045 0.000 0.647 5 V HN -0.006 8.223 8.190 0.065 0.000 0.462 11 E N 2.831 123.045 120.200 0.023 0.000 2.271 11 E HA -0.337 4.019 4.350 0.011 0.000 0.223 11 E C -0.654 175.963 176.600 0.030 0.000 1.223 11 E CA 0.715 57.126 56.400 0.018 0.000 0.704 11 E CB -0.646 29.060 29.700 0.010 0.000 1.194 11 E HN 0.403 8.687 8.360 0.019 0.087 0.375 12 C N -2.364 116.957 119.300 0.036 0.000 2.464 12 C HA 0.051 4.556 4.460 0.076 0.000 0.278 12 C C 1.215 176.223 174.990 0.031 0.000 1.375 12 C CA 0.550 59.597 59.018 0.050 0.000 1.761 12 C CB -1.157 26.613 27.740 0.049 0.000 1.944 12 C HN 0.276 8.522 8.230 0.028 0.000 0.509 16 I N 1.394 121.970 120.570 0.010 0.000 2.188 16 I HA -0.102 4.075 4.170 0.011 0.000 0.237 16 I C 1.129 177.254 176.117 0.013 0.000 1.073 16 I CA 1.425 62.733 61.300 0.013 0.000 1.359 16 I CB -0.267 37.743 38.000 0.016 0.000 1.083 16 I HN -0.045 8.172 8.210 0.011 0.000 0.412 17 C N -1.113 118.197 119.300 0.016 0.000 2.672 17 C HA 0.009 4.478 4.460 0.015 0.000 0.317 17 C C -0.192 174.805 174.990 0.013 0.000 2.142 17 C CA -0.424 58.604 59.018 0.016 0.000 1.910 17 C CB 0.049 27.802 27.740 0.023 0.000 1.919 17 C HN -0.130 8.111 8.230 0.018 0.000 0.515 18 A N 1.698 124.526 122.820 0.013 0.000 3.077 18 A HA 0.094 4.419 4.320 0.008 0.000 0.255 18 A C -0.337 177.253 177.584 0.010 0.000 1.728 18 A CA -0.080 51.963 52.037 0.010 0.000 1.383 18 A CB -1.585 17.421 19.000 0.010 0.000 1.097 18 A HN 0.305 8.464 8.150 0.015 0.000 0.634 19 C N 0.000 119.305 119.300 0.009 0.000 0.000 19 C HA 0.000 4.462 4.460 0.004 0.000 0.000 19 C CA 0.000 59.021 59.018 0.004 0.000 0.000 19 C CB 0.000 27.741 27.740 0.001 0.000 0.000 19 C HN 0.000 8.100 8.230 0.010 0.136 0.000