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 3kxf_1_Q DATA FIRST_RESID 1 DATA SEQUENCE LPEPLPQGQL TAY 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 0.000 176.873 176.870 0.005 0.000 1.165 1 L CA 0.000 54.842 54.840 0.004 0.000 0.813 1 L CB 0.000 42.061 42.059 0.003 0.000 0.961 2 P HA 0.227 nan 4.420 nan 0.000 0.274 2 P C -0.780 176.524 177.300 0.006 0.000 1.246 2 P CA -0.489 62.615 63.100 0.007 0.000 0.795 2 P CB 0.626 32.332 31.700 0.009 0.000 1.006 3 E N 1.300 121.505 120.200 0.007 0.000 2.585 3 E HA 0.033 4.383 4.350 -0.001 0.000 0.252 3 E C -1.729 174.874 176.600 0.006 0.000 0.981 3 E CA -1.115 55.288 56.400 0.005 0.000 0.943 3 E CB -0.063 29.640 29.700 0.005 0.000 0.923 3 E HN 0.242 nan 8.360 nan 0.000 0.486 4 P HA 0.094 nan 4.420 nan 0.000 0.276 4 P C -0.603 176.699 177.300 0.004 0.000 1.261 4 P CA -0.379 62.724 63.100 0.004 0.000 0.800 4 P CB 0.485 32.187 31.700 0.003 0.000 1.066 5 L N 1.707 122.933 121.223 0.005 0.000 2.485 5 L HA 0.205 4.544 4.340 -0.001 0.000 0.275 5 L C -1.380 175.491 176.870 0.003 0.000 1.207 5 L CA -1.554 53.288 54.840 0.005 0.000 0.855 5 L CB -0.710 41.352 42.059 0.006 0.000 1.114 5 L HN 0.358 nan 8.230 nan 0.000 0.485 6 P HA 0.076 nan 4.420 nan 0.000 0.273 6 P C -0.081 177.219 177.300 0.000 0.000 1.250 6 P CA -0.442 62.658 63.100 -0.001 0.000 0.793 6 P CB 0.819 32.518 31.700 -0.002 0.000 1.011 7 Q N -0.147 119.653 119.800 -0.001 0.000 2.046 7 Q HA -0.043 4.296 4.340 -0.001 0.000 0.200 7 Q C 1.650 177.650 176.000 -0.000 0.000 0.975 7 Q CA 1.666 57.469 55.803 -0.000 0.000 0.836 7 Q CB -0.540 28.198 28.738 -0.001 0.000 0.896 7 Q HN 0.699 nan 8.270 nan 0.000 0.428 8 G N 0.926 109.726 108.800 -0.001 0.000 2.608 8 G HA2 -0.002 3.957 3.960 -0.001 0.000 0.212 8 G HA3 -0.002 3.957 3.960 -0.001 0.000 0.212 8 G C -0.238 174.663 174.900 0.001 0.000 1.572 8 G CA -0.267 44.833 45.100 -0.001 0.000 1.064 8 G HN 0.322 nan 8.290 nan 0.000 0.556 9 Q N -1.036 118.765 119.800 0.001 0.000 2.230 9 Q HA 0.519 4.858 4.340 -0.001 0.000 0.248 9 Q C -0.680 175.322 176.000 0.003 0.000 0.915 9 Q CA -0.917 54.888 55.803 0.003 0.000 0.900 9 Q CB 1.672 30.413 28.738 0.005 0.000 1.229 9 Q HN 0.322 nan 8.270 nan 0.000 0.439 10 L N 3.520 124.747 121.223 0.008 0.000 2.433 10 L HA 0.207 4.546 4.340 -0.001 0.000 0.284 10 L C -0.806 176.072 176.870 0.014 0.000 1.120 10 L CA 0.602 55.448 54.840 0.010 0.000 0.879 10 L CB 0.154 42.223 42.059 0.017 0.000 1.232 10 L HN 0.792 nan 8.230 nan 0.000 0.454 11 T N 5.098 119.654 114.554 0.002 0.000 2.902 11 T HA 0.444 4.793 4.350 -0.001 0.000 0.301 11 T C 0.703 175.411 174.700 0.014 0.000 1.012 11 T CA 0.203 62.301 62.100 -0.002 0.000 1.151 11 T CB 0.595 69.446 68.868 -0.028 0.000 0.946 11 T HN 0.833 nan 8.240 nan 0.000 0.542 12 A N 3.038 125.885 122.820 0.045 0.000 2.388 12 A HA 0.675 4.994 4.320 -0.001 0.000 0.280 12 A C -0.366 177.291 177.584 0.121 0.000 1.377 12 A CA -0.499 51.616 52.037 0.130 0.000 0.863 12 A CB 0.082 19.157 19.000 0.126 0.000 1.416 12 A HN 0.730 nan 8.150 nan 0.000 0.517 13 Y N 0.000 120.300 120.300 -0.000 0.000 0.000 13 Y HA 0.000 4.550 4.550 -0.000 0.000 0.000 13 Y CA 0.000 58.100 58.100 -0.000 0.000 0.000 13 Y CB 0.000 38.460 38.460 -0.000 0.000 0.000 13 Y HN 0.000 nan 8.280 nan 0.000 0.000