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 2w9r_1_B DATA FIRST_RESID 1 DATA SEQUENCE LVKSKATNLL Y 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.868 176.870 -0.004 0.000 1.165 1 L CA 0.000 54.838 54.840 -0.003 0.000 0.813 1 L CB 0.000 42.057 42.059 -0.003 0.000 0.961 2 V N 1.413 121.324 119.914 -0.004 0.000 2.350 2 V HA 0.301 4.421 4.120 -0.000 0.000 0.276 2 V C 0.140 176.231 176.094 -0.005 0.000 1.028 2 V CA -0.499 61.798 62.300 -0.004 0.000 0.860 2 V CB 1.307 33.128 31.823 -0.004 0.000 0.990 2 V HN 0.564 nan 8.190 nan 0.000 0.453 3 K N 3.451 123.847 120.400 -0.006 0.000 2.270 3 K HA 0.319 4.638 4.320 -0.000 0.000 0.276 3 K C 0.641 177.236 176.600 -0.008 0.000 1.023 3 K CA -0.213 56.069 56.287 -0.007 0.000 0.955 3 K CB 0.737 33.232 32.500 -0.008 0.000 0.975 3 K HN 0.860 nan 8.250 nan 0.000 0.471 4 S N 2.999 118.693 115.700 -0.009 0.000 2.592 4 S HA 0.102 4.572 4.470 -0.000 0.000 0.271 4 S C -0.122 174.471 174.600 -0.011 0.000 1.326 4 S CA -0.701 57.493 58.200 -0.009 0.000 1.024 4 S CB 1.027 64.222 63.200 -0.009 0.000 0.921 4 S HN 0.642 nan 8.310 nan 0.000 0.527 5 K N 1.367 121.760 120.400 -0.011 0.000 2.382 5 K HA 0.441 4.761 4.320 -0.000 0.000 0.275 5 K C 0.363 176.953 176.600 -0.018 0.000 1.009 5 K CA -0.112 56.167 56.287 -0.014 0.000 0.970 5 K CB 0.196 32.689 32.500 -0.011 0.000 0.934 5 K HN 0.835 nan 8.250 nan 0.000 0.479 6 A N 2.881 125.687 122.820 -0.023 0.000 2.466 6 A HA 0.091 4.411 4.320 -0.000 0.000 0.238 6 A C 0.007 177.572 177.584 -0.032 0.000 1.074 6 A CA 0.062 52.080 52.037 -0.031 0.000 0.774 6 A CB 0.420 19.395 19.000 -0.042 0.000 1.015 6 A HN 0.752 nan 8.150 nan 0.000 0.498 7 T N 2.201 116.734 114.554 -0.035 0.000 2.771 7 T HA 0.493 4.843 4.350 -0.000 0.000 0.291 7 T C -0.438 174.234 174.700 -0.046 0.000 0.954 7 T CA -0.551 61.530 62.100 -0.031 0.000 1.045 7 T CB -0.589 68.265 68.868 -0.023 0.000 0.917 7 T HN 0.820 nan 8.240 nan 0.000 0.484 8 N N 4.805 123.484 118.700 -0.035 0.000 2.406 8 N HA 0.332 5.071 4.740 -0.000 0.000 0.283 8 N C -2.010 173.500 175.510 -0.000 0.000 1.074 8 N CA -0.975 52.053 53.050 -0.037 0.000 0.916 8 N CB 1.671 40.116 38.487 -0.069 0.000 1.639 8 N HN 0.365 nan 8.380 nan 0.000 0.485 9 L N 3.958 125.196 121.223 0.024 0.000 2.529 9 L HA 0.287 4.626 4.340 -0.000 0.000 0.260 9 L C 0.204 177.117 176.870 0.071 0.000 0.997 9 L CA -0.525 54.339 54.840 0.039 0.000 0.885 9 L CB 1.193 43.268 42.059 0.027 0.000 1.185 9 L HN 0.765 nan 8.230 nan 0.000 0.442 10 L N 5.950 127.225 121.223 0.087 0.000 3.762 10 L HA -0.306 4.034 4.340 -0.000 0.000 0.460 10 L C -0.830 176.174 176.870 0.224 0.000 1.255 10 L CA 1.188 56.097 54.840 0.115 0.000 0.783 10 L CB -1.444 40.652 42.059 0.062 0.000 1.600 10 L HN 0.878 nan 8.230 nan 0.000 0.862 11 Y N 0.000 120.300 120.300 -0.000 0.000 0.000 11 Y HA 0.000 4.550 4.550 -0.000 0.000 0.000 11 Y CA 0.000 58.100 58.100 -0.000 0.000 0.000 11 Y CB 0.000 38.460 38.460 -0.000 0.000 0.000 11 Y HN 0.000 nan 8.280 nan 0.000 0.000