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_J 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 0.000 174.701 174.700 0.002 0.000 1.109 1 T CA 0.000 62.011 62.100 -0.147 0.000 1.349 1 T CB 0.000 68.550 68.868 -0.529 0.000 0.612 2 S N 1.605 117.305 115.700 -0.001 0.000 2.632 2 S HA 0.571 5.043 4.470 0.002 0.000 0.267 2 S C 1.118 175.883 174.600 0.275 0.000 1.276 2 S CA -0.773 57.510 58.200 0.139 0.000 0.998 2 S CB 0.500 63.756 63.200 0.093 0.000 0.953 2 S HN 0.660 nan 8.310 nan 0.000 0.547 3 F N 1.935 122.023 119.950 0.230 0.000 2.126 3 F HA -0.023 4.505 4.527 0.001 0.000 0.299 3 F C 2.381 178.348 175.800 0.278 0.000 1.096 3 F CA 1.724 59.895 58.000 0.285 0.000 1.255 3 F CB -1.060 38.017 39.000 0.128 0.000 0.997 3 F HN 0.734 nan 8.300 nan 0.000 0.479 4 A N -0.082 122.794 122.820 0.094 0.000 1.940 4 A HA -0.275 4.047 4.320 0.002 0.000 0.219 4 A C 2.268 179.842 177.584 -0.017 0.000 1.176 4 A CA 1.985 54.031 52.037 0.016 0.000 0.631 4 A CB -1.048 18.018 19.000 0.109 0.000 0.814 4 A HN 0.649 nan 8.150 nan 0.000 0.446 5 E N -1.684 118.499 120.200 -0.030 0.000 2.072 5 E HA -0.179 4.172 4.350 0.002 0.000 0.190 5 E C 1.751 178.278 176.600 -0.123 0.000 0.982 5 E CA 0.936 57.279 56.400 -0.094 0.000 0.803 5 E CB -0.268 29.338 29.700 -0.157 0.000 0.755 5 E HN 0.669 nan 8.360 nan 0.000 0.453 6 Y N -0.002 120.248 120.300 -0.083 0.000 2.151 6 Y HA -0.264 4.287 4.550 0.002 0.000 0.284 6 Y C 2.180 177.991 175.900 -0.148 0.000 1.166 6 Y CA 1.763 59.805 58.100 -0.097 0.000 1.163 6 Y CB -0.636 37.789 38.460 -0.058 0.000 0.974 6 Y HN 0.349 nan 8.280 nan 0.000 0.511 7 W N 0.328 121.428 121.300 -0.335 0.000 2.381 7 W HA -0.182 4.479 4.660 0.001 0.000 0.301 7 W C 2.254 178.667 176.519 -0.176 0.000 1.205 7 W CA 1.585 58.699 57.345 -0.385 0.000 1.285 7 W CB -0.288 28.759 29.460 -0.688 0.000 1.133 7 W HN 0.066 nan 8.180 nan 0.000 0.521 8 A N 0.704 123.487 122.820 -0.061 0.000 2.121 8 A HA -0.128 4.193 4.320 0.002 0.000 0.218 8 A C 1.880 179.377 177.584 -0.145 0.000 1.154 8 A CA 1.250 53.231 52.037 -0.093 0.000 0.679 8 A CB -0.976 18.010 19.000 -0.023 0.000 0.795 8 A HN 0.371 nan 8.150 nan 0.000 0.458 9 L N -0.870 120.266 121.223 -0.145 0.000 2.599 9 L HA 0.060 4.401 4.340 0.002 0.000 0.230 9 L C 1.973 178.740 176.870 -0.171 0.000 1.141 9 L CA -0.102 54.664 54.840 -0.125 0.000 0.877 9 L CB -0.488 41.525 42.059 -0.076 0.000 1.009 9 L HN 0.310 nan 8.230 nan 0.000 0.447 10 L N -0.798 120.248 121.223 -0.296 0.000 1.988 10 L HA -0.083 4.258 4.340 0.002 0.000 0.207 10 L C 1.613 178.340 176.870 -0.239 0.000 1.071 10 L CA 0.831 55.462 54.840 -0.348 0.000 0.744 10 L CB -0.173 41.493 42.059 -0.656 0.000 0.893 10 L HN 0.231 nan 8.230 nan 0.000 0.433 11 S N 0.000 115.570 115.700 -0.217 0.000 0.000 11 S HA 0.000 4.471 4.470 0.002 0.000 0.000 11 S CA 0.000 58.119 58.200 -0.136 0.000 0.000 11 S CB 0.000 63.136 63.200 -0.106 0.000 0.000 11 S HN 0.000 nan 8.310 nan 0.000 0.000