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 2w97_1_F DATA FIRST_RESID 622 DATA SEQUENCE KRYDREFLLG FQ 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 622 K HA 0.000 nan 4.320 nan 0.000 0.191 622 K C 0.000 176.399 176.600 -0.334 0.000 0.988 622 K CA 0.000 56.122 56.287 -0.274 0.000 0.838 622 K CB 0.000 32.380 32.500 -0.199 0.000 1.064 623 R N 2.182 122.426 120.500 -0.426 0.000 2.562 623 R HA 0.495 4.835 4.340 0.000 0.000 0.298 623 R C -1.087 174.918 176.300 -0.491 0.000 0.961 623 R CA -0.821 55.091 56.100 -0.312 0.000 0.881 623 R CB 1.350 31.550 30.300 -0.167 0.000 1.159 623 R HN 0.388 nan 8.270 nan 0.000 0.450 624 Y N 1.600 121.887 120.300 -0.023 0.000 2.350 624 Y HA 0.138 4.688 4.550 -0.000 0.000 0.338 624 Y C 0.309 176.240 175.900 0.051 0.000 0.961 624 Y CA -1.077 57.021 58.100 -0.002 0.000 1.100 624 Y CB 1.450 39.975 38.460 0.109 0.000 1.179 624 Y HN 0.620 nan 8.280 nan 0.000 0.454 625 D N 2.849 123.365 120.400 0.193 0.000 2.360 625 D HA 0.048 4.688 4.640 0.000 0.000 0.242 625 D C 0.984 177.417 176.300 0.220 0.000 1.184 625 D CA -0.531 53.565 54.000 0.161 0.000 0.930 625 D CB 1.168 42.034 40.800 0.110 0.000 1.161 625 D HN 0.833 nan 8.370 nan 0.000 0.447 626 R N 0.604 121.194 120.500 0.151 0.000 2.120 626 R HA -0.156 4.184 4.340 0.000 0.000 0.234 626 R C 1.199 177.586 176.300 0.145 0.000 1.123 626 R CA 0.934 57.113 56.100 0.132 0.000 0.975 626 R CB -0.323 30.028 30.300 0.084 0.000 0.866 626 R HN 0.389 nan 8.270 nan 0.000 0.446 627 E N 0.804 121.096 120.200 0.153 0.000 2.072 627 E HA -0.184 4.167 4.350 0.000 0.000 0.191 627 E C 1.767 178.475 176.600 0.181 0.000 0.985 627 E CA 1.041 57.523 56.400 0.136 0.000 0.801 627 E CB -0.418 29.354 29.700 0.121 0.000 0.750 627 E HN 0.368 nan 8.360 nan 0.000 0.452 628 F N 1.695 121.718 119.950 0.121 0.000 2.095 628 F HA -0.169 4.358 4.527 -0.000 0.000 0.298 628 F C 2.202 178.160 175.800 0.264 0.000 1.104 628 F CA 1.251 59.361 58.000 0.184 0.000 1.232 628 F CB -0.255 38.881 39.000 0.227 0.000 0.987 628 F HN -0.100 nan 8.300 nan 0.000 0.475 629 L N -0.295 121.077 121.223 0.249 0.000 2.046 629 L HA -0.226 4.114 4.340 0.000 0.000 0.208 629 L C 2.432 179.354 176.870 0.087 0.000 1.077 629 L CA 1.126 56.014 54.840 0.079 0.000 0.747 629 L CB -0.749 41.349 42.059 0.066 0.000 0.896 629 L HN 0.214 nan 8.230 nan 0.000 0.432 630 L N -0.489 120.781 121.223 0.078 0.000 2.201 630 L HA -0.081 4.259 4.340 0.000 0.000 0.212 630 L C 2.586 179.468 176.870 0.020 0.000 1.105 630 L CA 0.973 55.841 54.840 0.047 0.000 0.775 630 L CB -0.930 41.151 42.059 0.038 0.000 0.913 630 L HN 0.302 nan 8.230 nan 0.000 0.440 631 G N -0.449 108.338 108.800 -0.023 0.000 2.479 631 G HA2 -0.259 3.701 3.960 0.000 0.000 0.220 631 G HA3 -0.259 3.701 3.960 0.000 0.000 0.220 631 G C 1.240 175.984 174.900 -0.260 0.000 1.115 631 G CA 0.445 45.450 45.100 -0.160 0.000 0.757 631 G HN 0.285 nan 8.290 nan 0.000 0.560 632 F N 0.090 119.906 119.950 -0.225 0.000 2.664 632 F HA 0.219 4.746 4.527 0.000 0.000 0.296 632 F C 1.858 177.586 175.800 -0.120 0.000 1.125 632 F CA -0.296 57.591 58.000 -0.188 0.000 1.444 632 F CB -0.187 38.679 39.000 -0.223 0.000 1.114 632 F HN 0.001 nan 8.300 nan 0.000 0.576 633 Q N 0.000 119.841 119.800 0.069 0.000 2.315 633 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 633 Q CA 0.000 55.823 55.803 0.033 0.000 1.022 633 Q CB 0.000 28.744 28.738 0.011 0.000 1.108 633 Q HN 0.000 nan 8.270 nan 0.000 0.481