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_F 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 -0.005 0.000 1.382 1 E CA 0.000 56.398 56.400 -0.004 0.000 0.976 1 E CB 0.000 29.697 29.700 -0.005 0.000 0.812 2 G N 2.007 110.804 108.800 -0.004 0.000 2.562 2 G HA2 0.548 4.508 3.960 0.000 0.000 0.275 2 G HA3 0.548 4.508 3.960 0.000 0.000 0.275 2 G C -1.828 173.067 174.900 -0.008 0.000 1.196 2 G CA -0.587 44.510 45.100 -0.005 0.000 0.908 2 G HN 0.308 nan 8.290 nan 0.000 0.524 3 P HA 0.293 nan 4.420 nan 0.000 0.274 3 P C -0.750 176.539 177.300 -0.019 0.000 1.246 3 P CA -0.506 62.584 63.100 -0.016 0.000 0.795 3 P CB 1.219 32.909 31.700 -0.017 0.000 1.006 4 R N 1.683 122.167 120.500 -0.028 0.000 2.343 4 R HA 0.262 4.602 4.340 0.000 0.000 0.320 4 R C -0.306 175.961 176.300 -0.055 0.000 0.956 4 R CA -0.632 55.446 56.100 -0.037 0.000 0.836 4 R CB 0.440 30.718 30.300 -0.038 0.000 1.151 4 R HN 0.429 nan 8.270 nan 0.000 0.450 5 N N 2.319 120.981 118.700 -0.063 0.000 2.508 5 N HA -0.012 4.728 4.740 0.000 0.000 0.264 5 N C 0.196 175.616 175.510 -0.150 0.000 1.216 5 N CA -0.054 52.944 53.050 -0.086 0.000 0.943 5 N CB 1.139 39.584 38.487 -0.070 0.000 1.113 5 N HN 0.597 nan 8.380 nan 0.000 0.447 6 Q N 0.338 120.044 119.800 -0.157 0.000 2.985 6 Q HA 0.047 4.387 4.340 0.000 0.000 0.318 6 Q C -0.431 175.359 176.000 -0.349 0.000 1.148 6 Q CA -0.140 55.538 55.803 -0.208 0.000 0.375 6 Q CB -0.002 28.654 28.738 -0.138 0.000 5.543 6 Q HN 0.587 nan 8.270 nan 0.000 0.322 7 D N -0.259 119.969 120.400 -0.287 0.000 2.378 7 D HA -0.048 4.592 4.640 0.000 0.000 0.238 7 D C -0.454 175.688 176.300 -0.263 0.000 1.180 7 D CA 0.106 53.902 54.000 -0.339 0.000 0.895 7 D CB 0.351 41.076 40.800 -0.125 0.000 1.192 7 D HN 0.191 nan 8.370 nan 0.000 0.438 8 W N 2.225 123.525 121.300 -0.000 0.000 2.049 8 W HA 0.183 4.843 4.660 -0.000 0.000 0.356 8 W C 0.740 177.259 176.519 -0.000 0.000 1.323 8 W CA -0.696 56.650 57.345 -0.000 0.000 1.336 8 W CB -0.105 29.355 29.460 -0.000 0.000 1.176 8 W HN 0.241 nan 8.180 nan 0.000 0.623 9 L N 0.000 121.369 121.223 0.243 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 0.136 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