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_M 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 0.207 nan 4.420 nan 0.000 0.273 2 P C -0.839 176.465 177.300 0.007 0.000 1.250 2 P CA -0.478 62.627 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 1.149 121.354 120.200 0.008 0.000 2.406 3 E HA 0.078 4.428 4.350 -0.000 0.000 0.258 3 E C -1.726 174.878 176.600 0.006 0.000 1.043 3 E CA -1.270 55.134 56.400 0.006 0.000 0.929 3 E CB -0.034 29.670 29.700 0.006 0.000 0.969 3 E HN 0.230 nan 8.360 nan 0.000 0.462 4 P HA 0.105 nan 4.420 nan 0.000 0.274 4 P C -0.550 176.752 177.300 0.004 0.000 1.246 4 P CA -0.343 62.759 63.100 0.004 0.000 0.795 4 P CB 0.525 32.227 31.700 0.003 0.000 1.006 5 L N 2.047 123.272 121.223 0.004 0.000 2.439 5 L HA 0.270 4.610 4.340 -0.000 0.000 0.269 5 L C -1.420 175.451 176.870 0.002 0.000 1.179 5 L CA -1.583 53.260 54.840 0.004 0.000 0.828 5 L CB -0.465 41.597 42.059 0.005 0.000 1.106 5 L HN 0.373 nan 8.230 nan 0.000 0.467 6 P HA 0.143 nan 4.420 nan 0.000 0.276 6 P C -0.197 177.103 177.300 -0.001 0.000 1.261 6 P CA -0.570 62.529 63.100 -0.002 0.000 0.800 6 P CB 0.872 32.569 31.700 -0.004 0.000 1.066 7 Q N -0.134 119.665 119.800 -0.001 0.000 2.124 7 Q HA -0.042 4.298 4.340 -0.000 0.000 0.202 7 Q C 1.509 177.509 176.000 -0.001 0.000 0.977 7 Q CA 1.650 57.452 55.803 -0.001 0.000 0.850 7 Q CB -0.436 28.301 28.738 -0.001 0.000 0.901 7 Q HN 0.697 nan 8.270 nan 0.000 0.429 8 G N -0.074 108.725 108.800 -0.002 0.000 2.624 8 G HA2 0.321 4.281 3.960 -0.000 0.000 0.217 8 G HA3 0.321 4.281 3.960 -0.000 0.000 0.217 8 G C -0.366 174.534 174.900 -0.000 0.000 1.506 8 G CA 0.076 45.176 45.100 -0.001 0.000 1.072 8 G HN 0.349 nan 8.290 nan 0.000 0.568 9 Q N -1.113 118.687 119.800 -0.000 0.000 2.327 9 Q HA 0.565 4.905 4.340 -0.000 0.000 0.254 9 Q C -0.178 175.822 176.000 0.001 0.000 0.952 9 Q CA -0.745 55.059 55.803 0.002 0.000 0.884 9 Q CB 1.100 nan 28.738 nan 0.000 1.224 9 Q HN 0.722 nan 8.270 nan 0.000 0.422 10 L N 2.594 123.820 121.223 0.005 0.000 2.361 10 L HA 0.353 4.693 4.340 -0.000 0.000 0.278 10 L C -0.082 176.793 176.870 0.009 0.000 1.113 10 L CA 0.385 55.229 54.840 0.007 0.000 0.849 10 L CB 1.170 43.238 42.059 0.014 0.000 1.155 10 L HN 0.743 nan 8.230 nan 0.000 0.452 11 T N 5.493 120.045 114.554 -0.003 0.000 2.780 11 T HA 0.633 4.983 4.350 -0.000 0.000 0.294 11 T C 0.440 175.145 174.700 0.008 0.000 0.949 11 T CA -0.165 61.931 62.100 -0.006 0.000 1.074 11 T CB 0.956 69.805 68.868 -0.031 0.000 0.910 11 T HN 0.856 nan 8.240 nan 0.000 0.501 12 A N 3.113 125.960 122.820 0.044 0.000 2.327 12 A HA 0.577 4.896 4.320 -0.000 0.000 0.255 12 A C -0.238 177.420 177.584 0.123 0.000 1.099 12 A CA -0.464 51.646 52.037 0.121 0.000 0.801 12 A CB -0.012 19.053 19.000 0.109 0.000 1.062 12 A HN 0.739 nan 8.150 nan 0.000 0.496 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