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 1nam_1_P 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 0.000 176.323 176.300 0.039 0.000 0.893 1 R CA 0.000 56.116 56.100 0.026 0.000 0.921 1 R CB 0.000 30.311 30.300 0.018 0.000 0.687 2 G N 0.240 109.070 108.800 0.049 0.000 2.466 2 G HA2 0.191 4.151 3.960 -0.001 0.000 0.279 2 G HA3 0.191 4.151 3.960 -0.001 0.000 0.279 2 G C -1.223 173.713 174.900 0.060 0.000 1.410 2 G CA 0.277 45.420 45.100 0.073 0.000 1.065 2 G HN 0.496 nan 8.290 nan 0.000 0.547 3 Y N -2.158 118.022 120.300 -0.201 0.000 2.605 3 Y HA 0.536 5.085 4.550 -0.001 0.000 0.343 3 Y C -0.577 175.038 175.900 -0.475 0.000 1.036 3 Y CA -1.188 56.689 58.100 -0.371 0.000 1.065 3 Y CB 2.010 40.145 38.460 -0.543 0.000 1.288 3 Y HN 0.349 nan 8.280 nan 0.000 0.481 4 V N 5.350 124.622 119.914 -1.069 0.000 2.333 4 V HA 0.211 4.330 4.120 -0.001 0.000 0.274 4 V C -1.059 174.476 176.094 -0.932 0.000 1.028 4 V CA -0.671 61.180 62.300 -0.749 0.000 0.851 4 V CB -0.170 31.371 31.823 -0.470 0.000 1.000 4 V HN 0.609 nan 8.190 nan 0.000 0.456 5 Y N 2.880 123.061 120.300 -0.199 0.000 2.402 5 Y HA 0.319 4.869 4.550 0.000 0.000 0.333 5 Y C 0.777 176.666 175.900 -0.017 0.000 1.076 5 Y CA -0.019 58.087 58.100 0.010 0.000 1.299 5 Y CB 0.495 39.003 38.460 0.081 0.000 1.197 5 Y HN 0.574 nan 8.280 nan 0.000 0.517 6 Q N 2.069 121.969 119.800 0.166 0.000 2.474 6 Q HA 0.287 4.627 4.340 -0.001 0.000 0.256 6 Q C 0.217 176.287 176.000 0.117 0.000 1.048 6 Q CA 0.078 55.946 55.803 0.108 0.000 0.922 6 Q CB 0.780 29.587 28.738 0.116 0.000 1.288 6 Q HN 0.847 nan 8.270 nan 0.000 0.484 7 G N 2.079 110.922 108.800 0.070 0.000 2.476 7 G HA2 0.459 4.418 3.960 -0.001 0.000 0.269 7 G HA3 0.459 4.418 3.960 -0.001 0.000 0.269 7 G C -0.533 174.397 174.900 0.051 0.000 1.195 7 G CA -0.640 44.493 45.100 0.056 0.000 0.843 7 G HN 0.598 nan 8.290 nan 0.000 0.545 8 L N 0.000 121.247 121.223 0.040 0.000 2.949 8 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 8 L CA 0.000 54.859 54.840 0.032 0.000 0.813 8 L CB 0.000 42.072 42.059 0.022 0.000 0.961 8 L HN 0.000 nan 8.230 nan 0.000 0.502