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_P 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 2.308 122.809 120.500 0.001 0.000 2.196 -2 R HA 0.580 4.920 4.340 0.000 0.000 0.340 -2 R C 0.711 177.012 176.300 0.002 0.000 1.043 -2 R CA 0.142 56.243 56.100 0.002 0.000 0.883 -2 R CB 0.897 31.199 30.300 0.002 0.000 1.078 -2 R HN 0.398 nan 8.270 nan 0.000 0.462 -1 G N 1.425 110.226 108.800 0.001 0.000 2.527 -1 G HA2 0.360 4.320 3.960 0.000 0.000 0.248 -1 G HA3 0.360 4.320 3.960 0.000 0.000 0.248 -1 G C 0.013 174.914 174.900 0.003 0.000 1.231 -1 G CA -0.345 44.756 45.100 0.001 0.000 0.838 -1 G HN 0.589 nan 8.290 nan 0.000 0.570 0 G N -1.177 107.625 108.800 0.003 0.000 2.552 0 G HA2 0.837 4.797 3.960 0.000 0.000 0.324 0 G HA3 0.837 4.797 3.960 0.000 0.000 0.324 0 G C -0.700 174.202 174.900 0.004 0.000 1.217 0 G CA 0.004 45.107 45.100 0.005 0.000 0.989 0 G HN 1.339 nan 8.290 nan 0.000 0.490 1 A N -0.587 122.238 122.820 0.007 0.000 2.539 1 A HA 0.737 5.057 4.320 0.000 0.000 0.296 1 A C -0.143 177.448 177.584 0.012 0.000 1.073 1 A CA -0.528 51.513 52.037 0.007 0.000 0.700 1 A CB 1.318 20.323 19.000 0.007 0.000 1.296 1 A HN 0.887 nan 8.150 nan 0.000 0.405 2 S N 2.170 117.875 115.700 0.010 0.000 2.510 2 S HA 0.284 4.754 4.470 0.000 0.000 0.279 2 S C -0.173 174.449 174.600 0.037 0.000 1.284 2 S CA -0.343 57.867 58.200 0.018 0.000 1.059 2 S CB 0.365 63.570 63.200 0.009 0.000 0.901 2 S HN 0.563 nan 8.310 nan 0.000 0.491 3 Q N 2.251 122.082 119.800 0.052 0.000 2.304 3 Q HA 0.190 4.530 4.340 0.000 0.000 0.260 3 Q C -0.593 175.495 176.000 0.146 0.000 0.965 3 Q CA -0.243 55.609 55.803 0.081 0.000 0.898 3 Q CB 0.274 29.046 28.738 0.057 0.000 1.196 3 Q HN 0.654 nan 8.270 nan 0.000 0.402 4 Y N 4.182 124.482 120.300 -0.000 0.000 2.486 4 Y HA 0.116 4.666 4.550 -0.000 0.000 0.348 4 Y C -0.298 175.602 175.900 -0.000 0.000 1.000 4 Y CA -0.696 57.404 58.100 -0.000 0.000 1.253 4 Y CB 0.401 38.861 38.460 -0.000 0.000 1.140 4 Y HN 0.326 nan 8.280 nan 0.000 0.526 5 R N 7.495 128.040 120.500 0.075 0.000 2.298 5 R HA 0.310 4.650 4.340 0.000 0.000 0.310 5 R C -2.070 174.107 176.300 -0.205 0.000 1.068 5 R CA -1.652 54.413 56.100 -0.058 0.000 0.957 5 R CB -0.254 30.045 30.300 -0.002 0.000 1.003 5 R HN 0.598 nan 8.270 nan 0.000 0.454 6 P HA 0.110 nan 4.420 nan 0.000 0.274 6 P C -0.205 177.020 177.300 -0.125 0.000 1.237 6 P CA -0.346 62.634 63.100 -0.199 0.000 0.793 6 P CB 0.861 32.477 31.700 -0.141 0.000 0.977 7 S N 0.006 115.638 115.700 -0.112 0.000 2.677 7 S HA 0.405 4.875 4.470 0.000 0.000 0.290 7 S C -0.066 174.504 174.600 -0.049 0.000 1.124 7 S CA -0.448 57.711 58.200 -0.067 0.000 1.017 7 S CB 0.724 63.890 63.200 -0.057 0.000 1.215 7 S HN 0.680 nan 8.310 nan 0.000 0.524 8 Q N 0.000 119.780 119.800 -0.034 0.000 2.315 8 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 8 Q CA 0.000 55.788 55.803 -0.026 0.000 1.022 8 Q CB 0.000 28.722 28.738 -0.027 0.000 1.108 8 Q HN 0.000 nan 8.270 nan 0.000 0.481