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_D 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 0.000 174.653 174.700 -0.079 0.000 1.109 1 T CA 0.000 61.979 62.100 -0.202 0.000 1.349 1 T CB 0.000 68.502 68.868 -0.610 0.000 0.612 2 S N 2.025 117.683 115.700 -0.070 0.000 2.601 2 S HA 0.526 4.994 4.470 -0.002 0.000 0.271 2 S C 1.201 175.921 174.600 0.200 0.000 1.305 2 S CA -0.772 57.480 58.200 0.087 0.000 1.022 2 S CB 0.447 63.689 63.200 0.070 0.000 0.940 2 S HN 0.652 nan 8.310 nan 0.000 0.525 3 F N 2.488 122.566 119.950 0.213 0.000 2.115 3 F HA -0.198 4.329 4.527 -0.001 0.000 0.300 3 F C 2.354 178.303 175.800 0.249 0.000 1.092 3 F CA 2.084 60.248 58.000 0.274 0.000 1.245 3 F CB -0.972 38.108 39.000 0.133 0.000 0.995 3 F HN 0.775 nan 8.300 nan 0.000 0.481 4 A N -0.243 122.702 122.820 0.209 0.000 1.908 4 A HA -0.271 4.048 4.320 -0.002 0.000 0.218 4 A C 2.256 179.847 177.584 0.012 0.000 1.181 4 A CA 1.927 54.031 52.037 0.111 0.000 0.627 4 A CB -1.023 18.064 19.000 0.144 0.000 0.818 4 A HN 0.652 nan 8.150 nan 0.000 0.445 5 E N -1.853 118.326 120.200 -0.035 0.000 2.112 5 E HA -0.174 4.175 4.350 -0.002 0.000 0.190 5 E C 1.730 178.259 176.600 -0.118 0.000 0.979 5 E CA 0.765 57.107 56.400 -0.096 0.000 0.814 5 E CB -0.281 29.321 29.700 -0.163 0.000 0.762 5 E HN 0.629 nan 8.360 nan 0.000 0.460 6 Y N 0.074 120.321 120.300 -0.088 0.000 2.114 6 Y HA -0.264 4.284 4.550 -0.002 0.000 0.282 6 Y C 2.145 177.944 175.900 -0.168 0.000 1.165 6 Y CA 1.734 59.764 58.100 -0.117 0.000 1.148 6 Y CB -0.693 37.706 38.460 -0.101 0.000 0.972 6 Y HN 0.343 nan 8.280 nan 0.000 0.504 7 W N 0.082 121.177 121.300 -0.342 0.000 2.418 7 W HA -0.118 4.542 4.660 -0.001 0.000 0.292 7 W C 2.275 178.693 176.519 -0.168 0.000 1.213 7 W CA 1.489 58.605 57.345 -0.381 0.000 1.283 7 W CB -0.245 28.816 29.460 -0.665 0.000 1.119 7 W HN 0.077 nan 8.180 nan 0.000 0.542 8 A N 0.914 123.714 122.820 -0.033 0.000 1.933 8 A HA -0.194 4.125 4.320 -0.002 0.000 0.218 8 A C 2.000 179.507 177.584 -0.127 0.000 1.175 8 A CA 1.446 53.443 52.037 -0.066 0.000 0.628 8 A CB -1.153 17.839 19.000 -0.014 0.000 0.814 8 A HN 0.322 nan 8.150 nan 0.000 0.444 9 L N -0.659 120.495 121.223 -0.116 0.000 2.349 9 L HA -0.189 4.150 4.340 -0.002 0.000 0.220 9 L C 2.216 178.990 176.870 -0.160 0.000 1.130 9 L CA 0.601 55.376 54.840 -0.107 0.000 0.791 9 L CB -0.509 41.514 42.059 -0.060 0.000 0.918 9 L HN 0.370 nan 8.230 nan 0.000 0.444 10 L N -1.622 119.433 121.223 -0.280 0.000 2.191 10 L HA -0.121 4.218 4.340 -0.002 0.000 0.212 10 L C 1.385 178.108 176.870 -0.245 0.000 1.103 10 L CA 0.676 55.306 54.840 -0.350 0.000 0.769 10 L CB -0.170 41.478 42.059 -0.684 0.000 0.908 10 L HN 0.186 nan 8.230 nan 0.000 0.438 11 S N 0.000 115.585 115.700 -0.192 0.000 0.000 11 S HA 0.000 4.469 4.470 -0.002 0.000 0.000 11 S CA 0.000 58.128 58.200 -0.119 0.000 0.000 11 S CB 0.000 63.139 63.200 -0.102 0.000 0.000 11 S HN 0.000 nan 8.310 nan 0.000 0.000