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_H 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 0.000 176.602 176.600 0.004 0.000 1.382 1 E CA 0.000 56.402 56.400 0.003 0.000 0.976 1 E CB 0.000 29.701 29.700 0.003 0.000 0.812 2 P HA 0.352 nan 4.420 nan 0.000 0.279 2 P C -0.832 176.471 177.300 0.005 0.000 1.282 2 P CA -0.793 62.310 63.100 0.006 0.000 0.788 2 P CB 0.482 32.187 31.700 0.008 0.000 1.139 3 L N 1.612 122.839 121.223 0.006 0.000 2.281 3 L HA 0.384 4.724 4.340 -0.000 0.000 0.285 3 L C -2.308 174.564 176.870 0.005 0.000 1.074 3 L CA -1.506 53.336 54.840 0.004 0.000 0.817 3 L CB -0.023 42.037 42.059 0.002 0.000 1.168 3 L HN 0.219 nan 8.230 nan 0.000 0.434 4 P HA 0.239 nan 4.420 nan 0.000 0.276 4 P C -0.908 176.392 177.300 0.001 0.000 1.235 4 P CA -0.365 62.737 63.100 0.003 0.000 0.772 4 P CB 1.007 32.708 31.700 0.001 0.000 0.871 5 Q N 1.992 121.794 119.800 0.004 0.000 2.534 5 Q HA 0.342 4.682 4.340 -0.000 0.000 0.207 5 Q C 0.900 176.902 176.000 0.004 0.000 0.735 5 Q CA 0.106 55.910 55.803 0.001 0.000 0.904 5 Q CB -0.468 28.271 28.738 0.002 0.000 1.294 5 Q HN 0.431 nan 8.270 nan 0.000 0.553 6 G N 1.793 110.599 108.800 0.010 0.000 2.645 6 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.246 6 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.246 6 G C -0.520 174.388 174.900 0.013 0.000 1.322 6 G CA 0.165 45.272 45.100 0.012 0.000 0.898 6 G HN 0.473 nan 8.290 nan 0.000 0.573 7 Q N -1.080 118.727 119.800 0.012 0.000 3.067 7 Q HA 0.319 4.659 4.340 -0.000 0.000 0.206 7 Q C 1.537 177.542 176.000 0.007 0.000 1.160 7 Q CA 0.179 55.990 55.803 0.013 0.000 1.181 7 Q CB 0.084 28.828 28.738 0.010 0.000 1.354 7 Q HN 1.106 nan 8.270 nan 0.000 0.675 8 L N -0.750 120.477 121.223 0.006 0.000 5.276 8 L HA -0.311 4.029 4.340 -0.000 0.000 0.452 8 L C 1.426 178.287 176.870 -0.015 0.000 1.027 8 L CA 2.442 57.280 54.840 -0.002 0.000 0.992 8 L CB -2.090 39.966 42.059 -0.005 0.000 1.651 8 L HN 0.919 nan 8.230 nan 0.000 0.768 9 T N -1.073 113.472 114.554 -0.016 0.000 3.086 9 T HA 0.439 4.789 4.350 -0.000 0.000 0.250 9 T C 1.008 175.675 174.700 -0.054 0.000 1.074 9 T CA 0.646 62.720 62.100 -0.042 0.000 0.988 9 T CB -0.154 68.695 68.868 -0.032 0.000 0.988 9 T HN 0.563 nan 8.240 nan 0.000 0.530 10 A N 0.426 123.250 122.820 0.006 0.000 2.386 10 A HA 0.526 4.846 4.320 -0.000 0.000 0.246 10 A C -0.258 177.363 177.584 0.062 0.000 1.089 10 A CA -0.220 51.870 52.037 0.089 0.000 0.790 10 A CB 0.063 19.123 19.000 0.100 0.000 1.042 10 A HN 0.435 nan 8.150 nan 0.000 0.497 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