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 2mha_1_E DATA FIRST_RESID 1 DATA SEQUENCE RGYVYQGL 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 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.327 176.300 0.045 0.000 0.893 1 R CA 0.000 56.116 56.100 0.026 0.000 0.921 1 R CB 0.000 30.312 30.300 0.021 0.000 0.687 2 G N 0.014 108.856 108.800 0.070 0.000 2.441 2 G HA2 0.516 4.476 3.960 0.000 0.000 0.334 2 G HA3 0.516 4.476 3.960 0.000 0.000 0.334 2 G C -1.755 173.235 174.900 0.150 0.000 1.161 2 G CA -0.065 45.107 45.100 0.120 0.000 0.935 2 G HN 0.310 nan 8.290 nan 0.000 0.488 3 Y N 0.777 121.057 120.300 -0.033 0.000 2.457 3 Y HA 0.528 5.078 4.550 -0.000 0.000 0.333 3 Y C -0.023 175.854 175.900 -0.038 0.000 1.119 3 Y CA -1.913 56.072 58.100 -0.192 0.000 1.143 3 Y CB 2.216 40.303 38.460 -0.623 0.000 1.230 3 Y HN 0.429 nan 8.280 nan 0.000 0.469 4 V N 4.518 124.250 119.914 -0.303 0.000 2.240 4 V HA 0.305 4.425 4.120 0.000 0.000 0.265 4 V C -1.140 174.539 176.094 -0.692 0.000 1.073 4 V CA -1.046 61.090 62.300 -0.273 0.000 0.857 4 V CB -1.423 30.332 31.823 -0.112 0.000 1.114 4 V HN 0.497 nan 8.190 nan 0.000 0.469 5 Y N 1.915 121.754 120.300 -0.767 0.000 2.346 5 Y HA 0.670 5.220 4.550 0.000 0.000 0.330 5 Y C 0.572 176.279 175.900 -0.321 0.000 1.178 5 Y CA -0.677 57.018 58.100 -0.674 0.000 1.331 5 Y CB 0.414 38.679 38.460 -0.325 0.000 1.253 5 Y HN 0.677 nan 8.280 nan 0.000 0.529 6 Q N 0.161 119.924 119.800 -0.061 0.000 2.685 6 Q HA 0.549 4.889 4.340 0.000 0.000 0.301 6 Q C -0.946 175.057 176.000 0.006 0.000 0.924 6 Q CA -0.384 55.406 55.803 -0.022 0.000 0.755 6 Q CB 2.835 31.551 28.738 -0.037 0.000 1.470 6 Q HN 1.067 nan 8.270 nan 0.000 0.434 7 G N 0.547 109.350 108.800 0.005 0.000 2.721 7 G HA2 0.061 4.021 3.960 0.000 0.000 0.686 7 G HA3 0.061 4.021 3.960 0.000 0.000 0.686 7 G C -1.122 173.789 174.900 0.017 0.000 1.236 7 G CA -0.208 44.900 45.100 0.013 0.000 0.786 7 G HN 0.711 nan 8.290 nan 0.000 0.616 8 L N 0.000 121.231 121.223 0.013 0.000 2.949 8 L HA 0.000 4.340 4.340 0.000 0.000 0.249 8 L CA 0.000 54.848 54.840 0.014 0.000 0.813 8 L CB 0.000 42.066 42.059 0.012 0.000 0.961 8 L HN 0.000 nan 8.230 nan 0.000 0.502