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 2nx5_1_C DATA FIRST_RESID 1 DATA SEQUENCE EPLPQGQLTA 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.603 176.600 0.005 0.000 1.382 1 E CA 0.000 56.402 56.400 0.004 0.000 0.976 1 E CB 0.000 29.702 29.700 0.003 0.000 0.812 2 P HA 0.270 nan 4.420 nan 0.000 0.272 2 P C -0.639 176.665 177.300 0.007 0.000 1.240 2 P CA -0.752 62.353 63.100 0.007 0.000 0.791 2 P CB 0.452 32.157 31.700 0.009 0.000 0.978 3 L N 2.757 123.984 121.223 0.008 0.000 2.433 3 L HA 0.297 4.637 4.340 -0.000 0.000 0.275 3 L C -2.255 174.619 176.870 0.007 0.000 1.128 3 L CA -1.374 53.469 54.840 0.006 0.000 0.875 3 L CB -0.537 41.526 42.059 0.007 0.000 1.171 3 L HN 0.228 nan 8.230 nan 0.000 0.463 4 P HA 0.218 nan 4.420 nan 0.000 0.276 4 P C -0.849 176.452 177.300 0.002 0.000 1.230 4 P CA -0.348 62.754 63.100 0.004 0.000 0.776 4 P CB 0.913 32.614 31.700 0.002 0.000 0.888 5 Q N 1.768 121.570 119.800 0.004 0.000 2.006 5 Q HA 0.427 4.767 4.340 -0.000 0.000 0.158 5 Q C 0.592 176.594 176.000 0.003 0.000 0.530 5 Q CA -0.088 55.716 55.803 0.002 0.000 0.784 5 Q CB -0.381 28.359 28.738 0.004 0.000 1.031 5 Q HN 0.486 nan 8.270 nan 0.000 0.368 6 G N 1.580 110.385 108.800 0.009 0.000 2.782 6 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.228 6 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.228 6 G C -0.870 174.036 174.900 0.009 0.000 1.372 6 G CA -0.113 44.993 45.100 0.009 0.000 0.862 6 G HN 0.453 nan 8.290 nan 0.000 0.547 7 Q N -0.514 119.291 119.800 0.009 0.000 2.539 7 Q HA 0.481 4.821 4.340 -0.000 0.000 0.268 7 Q C 1.533 177.534 176.000 0.002 0.000 1.109 7 Q CA 0.766 56.574 55.803 0.009 0.000 0.968 7 Q CB 0.391 29.134 28.738 0.008 0.000 1.309 7 Q HN 1.163 nan 8.270 nan 0.000 0.497 8 L N -1.399 119.825 121.223 0.001 0.000 4.982 8 L HA -0.303 4.037 4.340 -0.000 0.000 0.402 8 L C 1.300 178.155 176.870 -0.024 0.000 0.863 8 L CA 1.175 56.009 54.840 -0.010 0.000 1.876 8 L CB -1.443 40.610 42.059 -0.011 0.000 1.554 8 L HN 0.862 nan 8.230 nan 0.000 0.603 9 T N -0.579 113.962 114.554 -0.021 0.000 3.122 9 T HA 0.504 4.854 4.350 -0.000 0.000 0.250 9 T C 0.839 175.508 174.700 -0.052 0.000 1.067 9 T CA 0.656 62.727 62.100 -0.049 0.000 0.966 9 T CB -0.057 68.793 68.868 -0.031 0.000 1.002 9 T HN 0.414 nan 8.240 nan 0.000 0.542 10 A N 0.591 123.411 122.820 0.001 0.000 2.425 10 A HA 0.539 4.859 4.320 -0.000 0.000 0.242 10 A C -0.282 177.330 177.584 0.045 0.000 1.077 10 A CA -0.275 51.808 52.037 0.077 0.000 0.781 10 A CB 0.067 19.113 19.000 0.076 0.000 1.020 10 A HN 0.485 nan 8.150 nan 0.000 0.494 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