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_P 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 0.000 174.724 174.700 0.040 0.000 1.109 1 T CA 0.000 62.038 62.100 -0.103 0.000 1.349 1 T CB 0.000 68.603 68.868 -0.441 0.000 0.612 2 S N 2.046 117.764 115.700 0.029 0.000 2.592 2 S HA 0.501 4.971 4.470 0.000 0.000 0.271 2 S C 1.219 176.016 174.600 0.329 0.000 1.326 2 S CA -0.729 57.574 58.200 0.171 0.000 1.024 2 S CB 0.417 63.690 63.200 0.122 0.000 0.921 2 S HN 0.665 nan 8.310 nan 0.000 0.527 3 F N 2.527 122.639 119.950 0.270 0.000 2.091 3 F HA -0.156 4.371 4.527 0.000 0.000 0.299 3 F C 2.424 178.386 175.800 0.270 0.000 1.103 3 F CA 2.095 60.270 58.000 0.292 0.000 1.228 3 F CB -1.068 38.010 39.000 0.130 0.000 0.984 3 F HN 0.773 nan 8.300 nan 0.000 0.477 4 A N -0.063 122.945 122.820 0.313 0.000 1.903 4 A HA -0.355 3.965 4.320 0.000 0.000 0.219 4 A C 2.177 179.793 177.584 0.054 0.000 1.191 4 A CA 2.279 54.416 52.037 0.166 0.000 0.638 4 A CB -1.245 17.855 19.000 0.167 0.000 0.823 4 A HN 0.669 nan 8.150 nan 0.000 0.451 5 E N -1.692 118.523 120.200 0.025 0.000 2.047 5 E HA -0.195 4.155 4.350 0.000 0.000 0.191 5 E C 1.806 178.342 176.600 -0.107 0.000 0.987 5 E CA 1.288 57.650 56.400 -0.063 0.000 0.799 5 E CB -0.362 29.258 29.700 -0.133 0.000 0.752 5 E HN 0.680 nan 8.360 nan 0.000 0.449 6 Y N -0.196 120.059 120.300 -0.076 0.000 2.097 6 Y HA -0.260 4.290 4.550 -0.000 0.000 0.282 6 Y C 2.266 178.063 175.900 -0.172 0.000 1.152 6 Y CA 1.803 59.838 58.100 -0.108 0.000 1.136 6 Y CB -0.732 37.678 38.460 -0.084 0.000 0.975 6 Y HN 0.314 nan 8.280 nan 0.000 0.498 7 W N 0.588 121.678 121.300 -0.349 0.000 2.338 7 W HA -0.293 4.367 4.660 0.000 0.000 0.304 7 W C 2.382 178.792 176.519 -0.182 0.000 1.212 7 W CA 1.906 59.009 57.345 -0.403 0.000 1.264 7 W CB -0.377 28.668 29.460 -0.692 0.000 1.142 7 W HN 0.124 nan 8.180 nan 0.000 0.512 8 A N 0.605 123.410 122.820 -0.025 0.000 1.940 8 A HA -0.208 4.112 4.320 0.000 0.000 0.219 8 A C 2.008 179.514 177.584 -0.130 0.000 1.176 8 A CA 1.611 53.615 52.037 -0.055 0.000 0.631 8 A CB -1.176 17.817 19.000 -0.011 0.000 0.814 8 A HN 0.338 nan 8.150 nan 0.000 0.446 9 L N -0.268 120.876 121.223 -0.133 0.000 2.349 9 L HA -0.180 4.160 4.340 0.000 0.000 0.220 9 L C 2.065 178.825 176.870 -0.183 0.000 1.130 9 L CA 0.570 55.332 54.840 -0.130 0.000 0.791 9 L CB -0.525 41.479 42.059 -0.091 0.000 0.918 9 L HN 0.400 nan 8.230 nan 0.000 0.444 10 L N -1.149 119.886 121.223 -0.313 0.000 2.353 10 L HA -0.101 4.239 4.340 0.000 0.000 0.220 10 L C 0.918 177.640 176.870 -0.247 0.000 1.133 10 L CA 0.392 55.005 54.840 -0.379 0.000 0.798 10 L CB -0.596 41.018 42.059 -0.743 0.000 0.922 10 L HN 0.370 nan 8.230 nan 0.000 0.445 11 S N 0.000 115.594 115.700 -0.177 0.000 0.000 11 S HA 0.000 4.470 4.470 0.000 0.000 0.000 11 S CA 0.000 58.138 58.200 -0.104 0.000 0.000 11 S CB 0.000 63.157 63.200 -0.072 0.000 0.000 11 S HN 0.000 nan 8.310 nan 0.000 0.000