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 3ch1_1_I DATA FIRST_RESID 1 DATA SEQUENCE EGPRNQDWL 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 0.000 176.597 176.600 -0.006 0.000 1.382 1 E CA 0.000 56.397 56.400 -0.005 0.000 0.976 1 E CB 0.000 29.697 29.700 -0.005 0.000 0.812 2 G N 1.902 110.699 108.800 -0.005 0.000 2.616 2 G HA2 0.547 4.507 3.960 0.000 0.000 0.268 2 G HA3 0.547 4.507 3.960 0.000 0.000 0.268 2 G C -1.854 173.040 174.900 -0.010 0.000 1.213 2 G CA -0.567 44.529 45.100 -0.006 0.000 0.926 2 G HN 0.313 nan 8.290 nan 0.000 0.523 3 P HA 0.331 nan 4.420 nan 0.000 0.274 3 P C -0.824 176.463 177.300 -0.021 0.000 1.246 3 P CA -0.411 62.679 63.100 -0.017 0.000 0.795 3 P CB 1.105 32.794 31.700 -0.018 0.000 1.006 4 R N 1.491 121.973 120.500 -0.030 0.000 2.310 4 R HA 0.353 4.693 4.340 0.000 0.000 0.324 4 R C -0.159 176.107 176.300 -0.058 0.000 0.955 4 R CA -0.727 55.349 56.100 -0.040 0.000 0.830 4 R CB 0.692 30.966 30.300 -0.042 0.000 1.154 4 R HN 0.418 nan 8.270 nan 0.000 0.458 5 N N 2.035 120.695 118.700 -0.068 0.000 2.508 5 N HA 0.000 4.740 4.740 0.000 0.000 0.264 5 N C 0.259 175.677 175.510 -0.152 0.000 1.216 5 N CA -0.047 52.949 53.050 -0.090 0.000 0.943 5 N CB 1.000 39.443 38.487 -0.074 0.000 1.113 5 N HN 0.541 nan 8.380 nan 0.000 0.447 6 Q N 0.309 120.014 119.800 -0.157 0.000 2.985 6 Q HA 0.054 4.394 4.340 0.000 0.000 0.318 6 Q C -0.493 175.304 176.000 -0.338 0.000 1.148 6 Q CA -0.156 55.524 55.803 -0.205 0.000 0.375 6 Q CB 0.001 28.659 28.738 -0.135 0.000 5.543 6 Q HN 0.578 nan 8.270 nan 0.000 0.322 7 D N -0.074 120.161 120.400 -0.274 0.000 2.400 7 D HA -0.044 4.596 4.640 0.000 0.000 0.238 7 D C -0.466 175.692 176.300 -0.236 0.000 1.157 7 D CA 0.077 53.887 54.000 -0.316 0.000 0.889 7 D CB 0.353 41.089 40.800 -0.107 0.000 1.199 7 D HN 0.184 nan 8.370 nan 0.000 0.436 8 W N 2.890 124.190 121.300 -0.000 0.000 2.112 8 W HA 0.126 4.786 4.660 -0.000 0.000 0.349 8 W C 0.797 177.316 176.519 -0.000 0.000 1.289 8 W CA -0.665 56.680 57.345 -0.000 0.000 1.256 8 W CB -0.088 29.372 29.460 -0.000 0.000 1.148 8 W HN 0.253 nan 8.180 nan 0.000 0.590 9 L N 0.000 121.367 121.223 0.240 0.000 2.949 9 L HA 0.000 4.340 4.340 0.000 0.000 0.249 9 L CA 0.000 54.921 54.840 0.135 0.000 0.813 9 L CB 0.000 42.117 42.059 0.097 0.000 0.961 9 L HN 0.000 nan 8.230 nan 0.000 0.502