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 1u3h_1_I DATA FIRST_RESID -3 DATA SEQUENCE SRGGASQYRP SQ 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 -3 S HA 0.000 nan 4.470 nan 0.000 0.327 -3 S C 0.000 174.601 174.600 0.001 0.000 1.055 -3 S CA 0.000 58.200 58.200 0.001 0.000 1.107 -3 S CB 0.000 63.200 63.200 0.001 0.000 0.593 -2 R N 2.027 122.528 120.500 0.001 0.000 2.205 -2 R HA 0.532 4.872 4.340 -0.000 0.000 0.342 -2 R C 0.308 176.609 176.300 0.002 0.000 1.058 -2 R CA 0.302 56.403 56.100 0.002 0.000 0.904 -2 R CB 1.062 31.364 30.300 0.002 0.000 1.089 -2 R HN 0.390 nan 8.270 nan 0.000 0.471 -1 G N 1.195 109.996 108.800 0.002 0.000 2.448 -1 G HA2 0.439 4.399 3.960 -0.000 0.000 0.285 -1 G HA3 0.439 4.399 3.960 -0.000 0.000 0.285 -1 G C -0.126 174.776 174.900 0.003 0.000 1.176 -1 G CA -0.455 44.646 45.100 0.002 0.000 0.852 -1 G HN 0.582 nan 8.290 nan 0.000 0.530 0 G N -1.058 107.744 108.800 0.003 0.000 2.488 0 G HA2 0.757 4.717 3.960 -0.000 0.000 0.318 0 G HA3 0.757 4.717 3.960 -0.000 0.000 0.318 0 G C -0.603 174.300 174.900 0.005 0.000 1.188 0 G CA 0.041 45.144 45.100 0.005 0.000 0.944 0 G HN 1.209 nan 8.290 nan 0.000 0.495 1 A N -0.059 122.766 122.820 0.008 0.000 2.414 1 A HA 0.729 5.049 4.320 -0.000 0.000 0.306 1 A C 0.098 177.690 177.584 0.013 0.000 1.054 1 A CA -0.514 51.528 52.037 0.008 0.000 0.724 1 A CB 1.455 20.461 19.000 0.010 0.000 1.267 1 A HN 0.787 nan 8.150 nan 0.000 0.418 2 S N 2.271 117.977 115.700 0.010 0.000 2.533 2 S HA 0.227 4.697 4.470 -0.000 0.000 0.282 2 S C -0.087 174.534 174.600 0.034 0.000 1.304 2 S CA -0.264 57.946 58.200 0.017 0.000 1.063 2 S CB 0.328 63.532 63.200 0.007 0.000 0.881 2 S HN 0.616 nan 8.310 nan 0.000 0.493 3 Q N 2.174 122.004 119.800 0.050 0.000 2.267 3 Q HA 0.215 4.555 4.340 -0.000 0.000 0.255 3 Q C -0.718 175.369 176.000 0.146 0.000 0.923 3 Q CA -0.357 55.494 55.803 0.080 0.000 0.925 3 Q CB 0.641 29.413 28.738 0.057 0.000 1.195 3 Q HN 0.664 nan 8.270 nan 0.000 0.417 4 Y N 4.173 124.473 120.300 -0.000 0.000 2.436 4 Y HA 0.115 4.665 4.550 -0.000 0.000 0.343 4 Y C -0.249 175.651 175.900 -0.000 0.000 1.008 4 Y CA -0.594 57.506 58.100 -0.000 0.000 1.241 4 Y CB 0.414 38.874 38.460 -0.000 0.000 1.153 4 Y HN 0.344 nan 8.280 nan 0.000 0.521 5 R N 6.715 127.263 120.500 0.079 0.000 2.357 5 R HA 0.372 4.712 4.340 -0.000 0.000 0.296 5 R C -1.998 174.172 176.300 -0.216 0.000 1.052 5 R CA -1.617 54.445 56.100 -0.062 0.000 0.988 5 R CB -0.227 30.074 30.300 0.002 0.000 1.025 5 R HN 0.579 nan 8.270 nan 0.000 0.469 6 P HA 0.306 nan 4.420 nan 0.000 0.289 6 P C -0.866 176.365 177.300 -0.115 0.000 1.299 6 P CA -0.564 62.428 63.100 -0.181 0.000 0.766 6 P CB 0.672 32.298 31.700 -0.124 0.000 1.226 7 S N -1.576 114.068 115.700 -0.093 0.000 2.562 7 S HA 0.380 4.850 4.470 -0.000 0.000 0.274 7 S C -0.793 173.781 174.600 -0.043 0.000 1.160 7 S CA -0.892 57.273 58.200 -0.057 0.000 0.933 7 S CB 1.360 64.530 63.200 -0.050 0.000 1.100 7 S HN 0.674 nan 8.310 nan 0.000 0.468 8 Q N 0.000 119.782 119.800 -0.031 0.000 2.315 8 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 8 Q CA 0.000 55.789 55.803 -0.024 0.000 1.022 8 Q CB 0.000 28.727 28.738 -0.018 0.000 1.108 8 Q HN 0.000 nan 8.270 nan 0.000 0.481