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 2nw3_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 0.367 nan 4.420 nan 0.000 0.276 2 P C -0.868 176.436 177.300 0.007 0.000 1.261 2 P CA -0.847 62.258 63.100 0.007 0.000 0.800 2 P CB 0.464 32.170 31.700 0.009 0.000 1.066 3 L N 2.145 123.372 121.223 0.007 0.000 2.410 3 L HA 0.261 4.601 4.340 0.000 0.000 0.273 3 L C -2.020 174.854 176.870 0.007 0.000 1.144 3 L CA -1.664 53.179 54.840 0.006 0.000 0.863 3 L CB -1.117 40.945 42.059 0.005 0.000 1.140 3 L HN 0.316 nan 8.230 nan 0.000 0.463 4 P HA 0.076 nan 4.420 nan 0.000 0.268 4 P C 0.288 177.591 177.300 0.005 0.000 1.208 4 P CA -0.163 62.939 63.100 0.004 0.000 0.777 4 P CB 0.424 32.125 31.700 0.002 0.000 0.875 5 Q N 1.568 121.372 119.800 0.006 0.000 2.112 5 Q HA -0.160 4.181 4.340 0.000 0.000 0.206 5 Q C 1.641 177.644 176.000 0.005 0.000 0.987 5 Q CA 1.368 57.176 55.803 0.008 0.000 0.858 5 Q CB -0.586 28.157 28.738 0.008 0.000 0.905 5 Q HN 0.824 nan 8.270 nan 0.000 0.420 6 G N 1.047 109.849 108.800 0.003 0.000 2.646 6 G HA2 -0.425 3.535 3.960 0.000 0.000 0.324 6 G HA3 -0.425 3.535 3.960 0.000 0.000 0.324 6 G C 0.594 175.494 174.900 0.001 0.000 1.195 6 G CA 0.834 45.934 45.100 -0.000 0.000 0.976 6 G HN 0.451 nan 8.290 nan 0.000 0.546 7 Q N 0.677 120.477 119.800 -0.001 0.000 2.247 7 Q HA 0.594 4.934 4.340 0.000 0.000 0.211 7 Q C 1.381 177.383 176.000 0.004 0.000 0.861 7 Q CA 0.501 56.304 55.803 -0.000 0.000 0.949 7 Q CB 0.624 29.359 28.738 -0.004 0.000 1.115 7 Q HN 2.010 nan 8.270 nan 0.000 0.507 8 L N 1.547 122.774 121.223 0.007 0.000 3.469 8 L HA -0.176 4.164 4.340 0.000 0.000 0.552 8 L C 0.165 177.043 176.870 0.014 0.000 1.007 8 L CA 1.221 56.069 54.840 0.014 0.000 1.100 8 L CB -2.384 39.687 42.059 0.021 0.000 0.965 8 L HN 0.199 nan 8.230 nan 0.000 0.634 9 T N 3.742 118.297 114.554 0.003 0.000 2.811 9 T HA 0.701 5.051 4.350 0.000 0.000 0.309 9 T C 1.083 175.794 174.700 0.018 0.000 1.005 9 T CA 0.272 62.371 62.100 -0.003 0.000 0.955 9 T CB 0.753 69.603 68.868 -0.029 0.000 0.970 9 T HN 2.319 nan 8.240 nan 0.000 0.496 10 A N 3.564 126.419 122.820 0.058 0.000 2.613 10 A HA 0.244 4.564 4.320 0.000 0.000 0.230 10 A C 0.074 177.743 177.584 0.142 0.000 1.051 10 A CA 0.088 52.203 52.037 0.130 0.000 0.754 10 A CB -0.191 18.868 19.000 0.097 0.000 0.979 10 A HN 0.704 nan 8.150 nan 0.000 0.510 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