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_F 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 0.000 174.595 174.700 -0.175 0.000 1.109 1 T CA 0.000 61.940 62.100 -0.266 0.000 1.349 1 T CB 0.000 68.512 68.868 -0.593 0.000 0.612 2 S N 1.768 117.378 115.700 -0.149 0.000 2.672 2 S HA 0.653 5.127 4.470 0.006 0.000 0.276 2 S C 1.087 175.759 174.600 0.120 0.000 1.207 2 S CA -0.863 57.357 58.200 0.034 0.000 1.002 2 S CB 0.747 63.968 63.200 0.035 0.000 0.998 2 S HN 0.622 nan 8.310 nan 0.000 0.542 3 F N 1.890 121.930 119.950 0.150 0.000 2.091 3 F HA -0.097 4.433 4.527 0.004 0.000 0.299 3 F C 2.457 178.391 175.800 0.224 0.000 1.103 3 F CA 1.985 60.126 58.000 0.234 0.000 1.228 3 F CB -1.002 38.079 39.000 0.136 0.000 0.984 3 F HN 0.754 nan 8.300 nan 0.000 0.477 4 A N -0.275 122.659 122.820 0.190 0.000 1.948 4 A HA -0.299 4.025 4.320 0.006 0.000 0.220 4 A C 2.213 179.796 177.584 -0.002 0.000 1.177 4 A CA 2.085 54.184 52.037 0.103 0.000 0.636 4 A CB -1.055 18.024 19.000 0.132 0.000 0.815 4 A HN 0.634 nan 8.150 nan 0.000 0.449 5 E N -1.700 118.464 120.200 -0.059 0.000 2.046 5 E HA -0.179 4.174 4.350 0.006 0.000 0.190 5 E C 1.796 178.325 176.600 -0.118 0.000 0.982 5 E CA 1.088 57.417 56.400 -0.119 0.000 0.800 5 E CB -0.248 29.320 29.700 -0.221 0.000 0.756 5 E HN 0.671 nan 8.360 nan 0.000 0.449 6 Y N -0.051 120.174 120.300 -0.125 0.000 2.128 6 Y HA -0.263 4.290 4.550 0.006 0.000 0.284 6 Y C 2.153 177.932 175.900 -0.202 0.000 1.154 6 Y CA 1.446 59.455 58.100 -0.152 0.000 1.149 6 Y CB -0.810 37.562 38.460 -0.146 0.000 0.976 6 Y HN 0.345 nan 8.280 nan 0.000 0.505 7 W N 0.461 121.533 121.300 -0.380 0.000 2.342 7 W HA -0.262 4.400 4.660 0.003 0.000 0.297 7 W C 2.337 178.765 176.519 -0.151 0.000 1.213 7 W CA 1.984 59.111 57.345 -0.364 0.000 1.251 7 W CB -0.367 28.751 29.460 -0.570 0.000 1.136 7 W HN 0.104 nan 8.180 nan 0.000 0.526 8 A N 0.577 123.380 122.820 -0.028 0.000 1.972 8 A HA -0.188 4.136 4.320 0.006 0.000 0.219 8 A C 2.066 179.576 177.584 -0.122 0.000 1.169 8 A CA 1.599 53.606 52.037 -0.050 0.000 0.635 8 A CB -1.097 17.900 19.000 -0.005 0.000 0.810 8 A HN 0.349 nan 8.150 nan 0.000 0.446 9 L N -0.751 120.401 121.223 -0.119 0.000 2.201 9 L HA -0.112 4.231 4.340 0.006 0.000 0.212 9 L C 2.372 179.134 176.870 -0.180 0.000 1.105 9 L CA 0.490 55.262 54.840 -0.113 0.000 0.775 9 L CB -0.546 41.478 42.059 -0.057 0.000 0.913 9 L HN 0.366 nan 8.230 nan 0.000 0.440 10 L N -0.791 120.241 121.223 -0.318 0.000 2.137 10 L HA -0.195 4.149 4.340 0.006 0.000 0.213 10 L C 1.246 177.930 176.870 -0.310 0.000 1.085 10 L CA 0.824 55.407 54.840 -0.429 0.000 0.760 10 L CB -0.032 41.495 42.059 -0.887 0.000 0.893 10 L HN 0.271 nan 8.230 nan 0.000 0.434 11 S N 0.000 115.550 115.700 -0.250 0.000 0.000 11 S HA 0.000 4.474 4.470 0.006 0.000 0.000 11 S CA 0.000 58.111 58.200 -0.148 0.000 0.000 11 S CB 0.000 63.130 63.200 -0.116 0.000 0.000 11 S HN 0.000 nan 8.310 nan 0.000 0.000