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 2ak4_1_S 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 0.200 nan 4.420 nan 0.000 0.273 2 P C -0.833 176.471 177.300 0.007 0.000 1.250 2 P CA -0.470 62.635 63.100 0.008 0.000 0.793 2 P CB 0.571 32.276 31.700 0.009 0.000 1.011 3 E N 1.142 121.347 120.200 0.008 0.000 2.406 3 E HA 0.080 4.430 4.350 -0.000 0.000 0.258 3 E C -1.738 174.865 176.600 0.006 0.000 1.043 3 E CA -1.265 55.138 56.400 0.006 0.000 0.929 3 E CB -0.047 29.657 29.700 0.006 0.000 0.969 3 E HN 0.230 nan 8.360 nan 0.000 0.462 4 P HA 0.104 nan 4.420 nan 0.000 0.274 4 P C -0.569 176.733 177.300 0.003 0.000 1.246 4 P CA -0.338 62.764 63.100 0.004 0.000 0.795 4 P CB 0.522 32.224 31.700 0.002 0.000 1.006 5 L N 2.344 123.570 121.223 0.004 0.000 2.456 5 L HA 0.242 4.582 4.340 -0.000 0.000 0.272 5 L C -1.386 175.485 176.870 0.001 0.000 1.189 5 L CA -1.529 53.314 54.840 0.004 0.000 0.846 5 L CB -0.553 41.509 42.059 0.005 0.000 1.111 5 L HN 0.373 nan 8.230 nan 0.000 0.475 6 P HA 0.139 nan 4.420 nan 0.000 0.276 6 P C -0.189 177.111 177.300 -0.001 0.000 1.261 6 P CA -0.566 62.533 63.100 -0.002 0.000 0.800 6 P CB 0.854 32.551 31.700 -0.004 0.000 1.066 7 Q N -0.214 119.585 119.800 -0.001 0.000 2.124 7 Q HA -0.032 4.308 4.340 -0.000 0.000 0.202 7 Q C 1.519 177.518 176.000 -0.001 0.000 0.977 7 Q CA 1.633 57.436 55.803 -0.001 0.000 0.850 7 Q CB -0.425 28.312 28.738 -0.001 0.000 0.901 7 Q HN 0.695 nan 8.270 nan 0.000 0.429 8 G N -0.077 108.722 108.800 -0.002 0.000 2.666 8 G HA2 0.327 4.287 3.960 -0.000 0.000 0.207 8 G HA3 0.327 4.287 3.960 -0.000 0.000 0.207 8 G C -0.376 174.524 174.900 -0.000 0.000 1.481 8 G CA 0.086 45.185 45.100 -0.001 0.000 1.071 8 G HN 0.346 nan 8.290 nan 0.000 0.572 9 Q N -1.102 118.697 119.800 -0.001 0.000 2.293 9 Q HA 0.580 4.920 4.340 -0.000 0.000 0.251 9 Q C -0.227 175.774 176.000 0.001 0.000 0.930 9 Q CA -0.767 55.037 55.803 0.001 0.000 0.893 9 Q CB 1.145 29.884 28.738 0.002 0.000 1.215 9 Q HN 0.715 nan 8.270 nan 0.000 0.425 10 L N 2.521 123.747 121.223 0.005 0.000 2.361 10 L HA 0.357 4.697 4.340 -0.000 0.000 0.278 10 L C -0.080 176.795 176.870 0.008 0.000 1.113 10 L CA 0.364 55.208 54.840 0.006 0.000 0.849 10 L CB 1.193 43.260 42.059 0.014 0.000 1.155 10 L HN 0.746 nan 8.230 nan 0.000 0.452 11 T N 5.463 120.015 114.554 -0.004 0.000 2.780 11 T HA 0.626 4.976 4.350 -0.000 0.000 0.294 11 T C 0.447 175.151 174.700 0.006 0.000 0.949 11 T CA -0.164 61.932 62.100 -0.007 0.000 1.074 11 T CB 0.937 69.786 68.868 -0.031 0.000 0.910 11 T HN 0.852 nan 8.240 nan 0.000 0.501 12 A N 3.118 125.964 122.820 0.043 0.000 2.280 12 A HA 0.579 4.899 4.320 -0.000 0.000 0.268 12 A C -0.235 177.421 177.584 0.121 0.000 1.111 12 A CA -0.475 51.634 52.037 0.120 0.000 0.814 12 A CB -0.010 19.055 19.000 0.108 0.000 1.093 12 A HN 0.739 nan 8.150 nan 0.000 0.498 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