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_C 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 0.212 nan 4.420 nan 0.000 0.274 2 P C -0.839 176.465 177.300 0.007 0.000 1.256 2 P CA -0.480 62.625 63.100 0.007 0.000 0.795 2 P CB 0.582 32.288 31.700 0.009 0.000 1.038 3 E N 1.174 121.379 120.200 0.007 0.000 2.406 3 E HA 0.073 4.423 4.350 -0.000 0.000 0.258 3 E C -1.722 174.881 176.600 0.005 0.000 1.043 3 E CA -1.236 55.167 56.400 0.005 0.000 0.929 3 E CB -0.063 29.640 29.700 0.005 0.000 0.969 3 E HN 0.230 nan 8.360 nan 0.000 0.462 4 P HA 0.102 nan 4.420 nan 0.000 0.274 4 P C -0.571 176.730 177.300 0.003 0.000 1.246 4 P CA -0.338 62.764 63.100 0.003 0.000 0.795 4 P CB 0.523 32.224 31.700 0.002 0.000 1.006 5 L N 2.352 123.577 121.223 0.004 0.000 2.456 5 L HA 0.244 4.584 4.340 -0.000 0.000 0.272 5 L C -1.389 175.482 176.870 0.001 0.000 1.189 5 L CA -1.549 53.293 54.840 0.003 0.000 0.846 5 L CB -0.531 41.531 42.059 0.005 0.000 1.111 5 L HN 0.371 nan 8.230 nan 0.000 0.475 6 P HA 0.127 nan 4.420 nan 0.000 0.274 6 P C -0.165 177.134 177.300 -0.001 0.000 1.256 6 P CA -0.546 62.552 63.100 -0.002 0.000 0.795 6 P CB 0.858 32.555 31.700 -0.005 0.000 1.038 7 Q N -0.124 119.675 119.800 -0.002 0.000 2.084 7 Q HA -0.046 4.294 4.340 -0.000 0.000 0.202 7 Q C 1.550 177.550 176.000 -0.001 0.000 0.978 7 Q CA 1.694 57.496 55.803 -0.001 0.000 0.844 7 Q CB -0.468 28.270 28.738 -0.002 0.000 0.898 7 Q HN 0.701 nan 8.270 nan 0.000 0.426 8 G N 0.122 108.921 108.800 -0.002 0.000 2.624 8 G HA2 0.021 3.981 3.960 -0.000 0.000 0.217 8 G HA3 0.021 3.981 3.960 -0.000 0.000 0.217 8 G C -0.604 174.296 174.900 -0.001 0.000 1.506 8 G CA -0.510 44.589 45.100 -0.002 0.000 1.072 8 G HN 0.132 nan 8.290 nan 0.000 0.568 9 Q N -0.683 119.116 119.800 -0.001 0.000 2.293 9 Q HA 0.339 4.679 4.340 -0.000 0.000 0.251 9 Q C -0.836 175.164 176.000 -0.000 0.000 0.930 9 Q CA -0.746 55.058 55.803 0.001 0.000 0.893 9 Q CB 1.144 29.883 28.738 0.001 0.000 1.215 9 Q HN 0.293 nan 8.270 nan 0.000 0.425 10 L N 3.999 125.224 121.223 0.004 0.000 2.361 10 L HA 0.217 4.557 4.340 -0.000 0.000 0.278 10 L C -0.735 176.138 176.870 0.006 0.000 1.113 10 L CA 0.631 55.474 54.840 0.005 0.000 0.849 10 L CB 1.000 43.066 42.059 0.013 0.000 1.155 10 L HN 0.584 nan 8.230 nan 0.000 0.452 11 T N 5.459 120.009 114.554 -0.006 0.000 2.780 11 T HA 0.617 4.967 4.350 -0.000 0.000 0.294 11 T C 0.474 175.174 174.700 0.001 0.000 0.949 11 T CA -0.155 61.939 62.100 -0.010 0.000 1.074 11 T CB 0.924 69.772 68.868 -0.034 0.000 0.910 11 T HN 0.849 nan 8.240 nan 0.000 0.501 12 A N 3.144 125.987 122.820 0.039 0.000 2.310 12 A HA 0.567 4.887 4.320 -0.000 0.000 0.260 12 A C -0.215 177.436 177.584 0.111 0.000 1.112 12 A CA -0.456 51.649 52.037 0.114 0.000 0.804 12 A CB -0.021 19.044 19.000 0.107 0.000 1.081 12 A HN 0.741 nan 8.150 nan 0.000 0.499 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