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 3l6y_1_D DATA FIRST_RESID 758 DATA SEQUENCE DEEGGGEEDQ DFDLSQLH 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 758 D HA 0.000 nan 4.640 nan 0.000 0.175 758 D C 0.000 176.301 176.300 0.001 0.000 2.045 758 D CA 0.000 54.001 54.000 0.001 0.000 0.868 758 D CB 0.000 40.800 40.800 0.001 0.000 0.688 759 E N 0.853 121.054 120.200 0.001 0.000 2.151 759 E HA 0.320 4.670 4.350 0.000 0.000 0.275 759 E C -0.971 175.630 176.600 0.002 0.000 0.936 759 E CA -0.321 56.080 56.400 0.001 0.000 0.777 759 E CB 1.022 30.722 29.700 0.001 0.000 1.108 759 E HN 0.194 nan 8.360 nan 0.000 0.401 760 E N 3.578 123.779 120.200 0.002 0.000 1.979 760 E HA 0.123 4.473 4.350 0.000 0.000 0.285 760 E C 0.791 177.392 176.600 0.002 0.000 1.188 760 E CA -0.209 56.192 56.400 0.002 0.000 1.214 760 E CB 0.644 30.345 29.700 0.002 0.000 1.210 760 E HN 0.793 nan 8.360 nan 0.000 0.477 761 G N 1.682 110.484 108.800 0.002 0.000 2.598 761 G HA2 -0.173 3.787 3.960 0.000 0.000 0.215 761 G HA3 -0.173 3.787 3.960 0.000 0.000 0.215 761 G C 1.342 176.244 174.900 0.003 0.000 1.131 761 G CA 0.410 45.512 45.100 0.003 0.000 0.785 761 G HN 0.545 nan 8.290 nan 0.000 0.539 762 G N 0.456 109.258 108.800 0.003 0.000 2.432 762 G HA2 0.289 4.249 3.960 0.000 0.000 0.219 762 G HA3 0.289 4.249 3.960 0.000 0.000 0.219 762 G C 1.315 176.217 174.900 0.005 0.000 1.135 762 G CA 0.698 45.801 45.100 0.004 0.000 0.767 762 G HN 1.240 nan 8.290 nan 0.000 0.550 763 G N 0.269 109.072 108.800 0.004 0.000 2.598 763 G HA2 -0.099 3.861 3.960 0.000 0.000 0.269 763 G HA3 -0.099 3.861 3.960 0.000 0.000 0.269 763 G C -0.117 174.786 174.900 0.006 0.000 1.289 763 G CA 0.454 45.557 45.100 0.005 0.000 0.926 763 G HN 1.214 nan 8.290 nan 0.000 0.567 764 E N -0.792 119.412 120.200 0.007 0.000 2.390 764 E HA 0.719 5.069 4.350 0.000 0.000 0.277 764 E C -1.080 175.527 176.600 0.012 0.000 0.939 764 E CA -0.964 55.441 56.400 0.009 0.000 0.769 764 E CB 2.164 31.869 29.700 0.008 0.000 1.251 764 E HN 0.705 nan 8.360 nan 0.000 0.450 765 E N 0.859 121.068 120.200 0.016 0.000 2.343 765 E HA 0.267 4.617 4.350 0.000 0.000 0.270 765 E C -1.193 175.425 176.600 0.029 0.000 0.895 765 E CA -1.007 55.406 56.400 0.021 0.000 0.767 765 E CB 1.874 31.586 29.700 0.021 0.000 1.248 765 E HN 0.445 nan 8.360 nan 0.000 0.440 766 D N 0.730 121.151 120.400 0.035 0.000 2.372 766 D HA 0.130 4.770 4.640 0.000 0.000 0.243 766 D C -0.710 175.632 176.300 0.069 0.000 1.297 766 D CA 0.363 54.395 54.000 0.054 0.000 0.958 766 D CB 0.828 41.662 40.800 0.057 0.000 1.114 766 D HN 0.231 nan 8.370 nan 0.000 0.496 767 Q N 0.257 120.126 119.800 0.115 0.000 2.472 767 Q HA 0.308 4.648 4.340 0.000 0.000 0.281 767 Q C -2.001 174.137 176.000 0.229 0.000 0.997 767 Q CA -0.664 55.222 55.803 0.137 0.000 0.828 767 Q CB 1.577 30.391 28.738 0.126 0.000 1.443 767 Q HN 0.240 nan 8.270 nan 0.000 0.390 768 D N 1.858 122.342 120.400 0.139 0.000 2.229 768 D HA 0.695 5.335 4.640 0.000 0.000 0.249 768 D C -0.641 175.736 176.300 0.129 0.000 1.027 768 D CA 0.204 54.209 54.000 0.007 0.000 0.923 768 D CB 0.842 41.591 40.800 -0.086 0.000 1.174 768 D HN 0.432 nan 8.370 nan 0.000 0.443 769 F N -1.355 118.597 119.950 0.002 0.000 2.713 769 F HA 0.340 4.867 4.527 -0.000 0.000 0.311 769 F C -1.089 174.713 175.800 0.003 0.000 1.141 769 F CA -1.208 56.794 58.000 0.004 0.000 0.939 769 F CB 1.179 40.182 39.000 0.004 0.000 1.325 769 F HN -0.074 nan 8.300 nan 0.000 0.453 770 D N 2.184 122.694 120.400 0.182 0.000 2.454 770 D HA 0.235 4.875 4.640 0.000 0.000 0.225 770 D C 0.635 177.055 176.300 0.199 0.000 1.081 770 D CA -0.290 53.774 54.000 0.107 0.000 0.864 770 D CB 1.415 42.248 40.800 0.054 0.000 1.040 770 D HN 0.608 nan 8.370 nan 0.000 0.517 771 L N 3.454 124.826 121.223 0.248 0.000 2.127 771 L HA -0.161 4.179 4.340 0.000 0.000 0.211 771 L C 2.245 179.158 176.870 0.072 0.000 1.089 771 L CA 1.771 56.736 54.840 0.208 0.000 0.757 771 L CB -0.967 41.216 42.059 0.207 0.000 0.899 771 L HN 0.528 nan 8.230 nan 0.000 0.434 772 S N -2.107 113.614 115.700 0.034 0.000 2.603 772 S HA -0.093 4.377 4.470 0.000 0.000 0.229 772 S C 1.407 175.985 174.600 -0.036 0.000 0.972 772 S CA 0.357 58.532 58.200 -0.042 0.000 0.935 772 S CB -0.265 62.918 63.200 -0.029 0.000 0.769 772 S HN 0.639 nan 8.310 nan 0.000 0.536 773 Q N 0.288 120.129 119.800 0.067 0.000 2.247 773 Q HA 0.346 4.686 4.340 0.000 0.000 0.211 773 Q C -0.309 175.850 176.000 0.264 0.000 0.861 773 Q CA -0.103 55.806 55.803 0.177 0.000 0.949 773 Q CB 0.284 29.100 28.738 0.130 0.000 1.115 773 Q HN 0.548 nan 8.270 nan 0.000 0.507 774 L N 3.890 125.209 121.223 0.160 0.000 2.454 774 L HA 0.166 4.506 4.340 0.000 0.000 0.284 774 L C -0.177 176.861 176.870 0.281 0.000 1.139 774 L CA 0.080 55.016 54.840 0.160 0.000 0.911 774 L CB -0.734 41.364 42.059 0.065 0.000 1.262 774 L HN 0.295 nan 8.230 nan 0.000 0.453 775 H N 0.000 119.076 119.070 0.011 0.000 0.000 775 H HA 0.000 4.556 4.556 0.000 0.000 0.000 775 H CA 0.000 56.053 56.048 0.008 0.000 0.000 775 H CB 0.000 29.767 29.762 0.009 0.000 0.000 775 H HN 0.000 nan 8.280 nan 0.000 0.000