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 3lnz_1_N DATA FIRST_RESID 1 DATA SEQUENCE TSFAEYWALL 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.734 174.700 0.057 0.000 1.109 1 T CA 0.000 62.045 62.100 -0.092 0.000 1.349 1 T CB 0.000 68.617 68.868 -0.418 0.000 0.612 2 S N 2.003 117.729 115.700 0.044 0.000 2.587 2 S HA 0.358 4.828 4.470 0.000 0.000 0.260 2 S C 1.199 175.986 174.600 0.312 0.000 1.353 2 S CA -0.570 57.727 58.200 0.162 0.000 0.995 2 S CB 0.187 63.454 63.200 0.112 0.000 0.912 2 S HN 0.670 nan 8.310 nan 0.000 0.568 3 F N 1.606 121.692 119.950 0.227 0.000 2.134 3 F HA 0.037 4.565 4.527 0.000 0.000 0.299 3 F C 2.370 178.332 175.800 0.271 0.000 1.097 3 F CA 1.504 59.668 58.000 0.272 0.000 1.264 3 F CB -1.034 38.039 39.000 0.122 0.000 1.001 3 F HN 0.718 nan 8.300 nan 0.000 0.479 4 A N 0.116 123.037 122.820 0.169 0.000 1.908 4 A HA -0.267 4.053 4.320 0.000 0.000 0.218 4 A C 2.237 179.815 177.584 -0.010 0.000 1.181 4 A CA 1.955 54.037 52.037 0.074 0.000 0.627 4 A CB -1.061 18.022 19.000 0.138 0.000 0.818 4 A HN 0.635 nan 8.150 nan 0.000 0.445 5 E N -1.586 118.597 120.200 -0.028 0.000 2.046 5 E HA -0.199 4.151 4.350 0.000 0.000 0.190 5 E C 1.756 178.270 176.600 -0.144 0.000 0.982 5 E CA 1.097 57.436 56.400 -0.103 0.000 0.800 5 E CB -0.328 29.274 29.700 -0.164 0.000 0.756 5 E HN 0.661 nan 8.360 nan 0.000 0.449 6 Y N -0.166 120.070 120.300 -0.106 0.000 2.151 6 Y HA -0.267 4.283 4.550 0.000 0.000 0.284 6 Y C 2.173 177.964 175.900 -0.181 0.000 1.166 6 Y CA 1.792 59.816 58.100 -0.126 0.000 1.163 6 Y CB -0.558 37.842 38.460 -0.101 0.000 0.974 6 Y HN 0.362 nan 8.280 nan 0.000 0.511 7 W N 0.184 121.276 121.300 -0.347 0.000 2.418 7 W HA -0.131 4.529 4.660 0.000 0.000 0.292 7 W C 2.290 178.704 176.519 -0.176 0.000 1.213 7 W CA 1.514 58.629 57.345 -0.383 0.000 1.283 7 W CB -0.288 28.762 29.460 -0.683 0.000 1.119 7 W HN 0.080 nan 8.180 nan 0.000 0.542 8 A N 0.992 123.776 122.820 -0.059 0.000 1.902 8 A HA -0.198 4.122 4.320 0.000 0.000 0.217 8 A C 1.988 179.489 177.584 -0.138 0.000 1.181 8 A CA 1.524 53.512 52.037 -0.081 0.000 0.623 8 A CB -1.227 17.754 19.000 -0.031 0.000 0.818 8 A HN 0.303 nan 8.150 nan 0.000 0.443 9 L N -0.274 120.872 121.223 -0.129 0.000 2.551 9 L HA -0.170 4.171 4.340 0.000 0.000 0.230 9 L C 2.169 178.944 176.870 -0.157 0.000 1.163 9 L CA 0.377 55.145 54.840 -0.120 0.000 0.826 9 L CB -0.492 41.514 42.059 -0.088 0.000 0.943 9 L HN 0.393 nan 8.230 nan 0.000 0.452 10 L N -1.449 119.614 121.223 -0.266 0.000 2.131 10 L HA -0.129 4.211 4.340 0.000 0.000 0.210 10 L C 1.292 178.025 176.870 -0.228 0.000 1.092 10 L CA 0.574 55.221 54.840 -0.322 0.000 0.759 10 L CB -0.191 41.510 42.059 -0.598 0.000 0.903 10 L HN 0.246 nan 8.230 nan 0.000 0.435 11 S N 0.000 115.588 115.700 -0.187 0.000 0.000 11 S HA 0.000 4.470 4.470 0.000 0.000 0.000 11 S CA 0.000 58.128 58.200 -0.120 0.000 0.000 11 S CB 0.000 63.142 63.200 -0.096 0.000 0.000 11 S HN 0.000 nan 8.310 nan 0.000 0.000