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 1b45_1_A DATA FIRST_RESID 1 DATA SEQUENCE GRccHPAcGK YYSc 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.981 3.960 0.035 0.000 0.244 1 G C 0.000 174.919 174.900 0.032 0.000 0.946 1 G CA 0.000 45.126 45.100 0.043 0.000 0.502 2 R N 1.325 121.840 120.500 0.025 0.000 2.320 2 R HA 0.717 5.065 4.340 0.014 0.000 0.319 2 R C -1.391 174.914 176.300 0.008 0.000 0.969 2 R CA -0.474 55.635 56.100 0.015 0.000 0.857 2 R CB 0.974 31.281 30.300 0.012 0.000 1.160 2 R HN 0.132 8.417 8.270 0.025 0.000 0.491 3 c N 2.645 121.242 118.600 -0.005 0.000 3.303 3 c HA 0.224 4.713 4.570 -0.135 0.000 0.340 3 c C -2.774 171.272 174.090 -0.073 0.000 1.274 3 c CA 0.155 56.423 56.329 -0.102 0.000 1.234 3 c CB 3.122 45.576 42.510 -0.093 0.000 1.532 3 c HN 0.357 8.596 8.230 0.015 0.000 0.483 4 c N 6.500 124.942 118.600 -0.263 0.000 3.235 4 c HA 0.453 5.192 4.570 0.282 0.000 0.198 4 c C -2.066 171.952 174.090 -0.120 0.000 1.527 4 c CA -0.552 55.778 56.329 0.002 0.000 1.167 4 c CB -1.499 41.043 42.510 0.054 0.000 1.938 4 c HN 0.549 8.348 8.230 -0.718 0.000 0.593 5 H N -0.236 118.733 119.070 -0.168 0.000 3.037 5 H HA 0.331 4.676 4.556 -0.351 0.000 0.336 5 H C -3.044 171.764 175.328 -0.868 0.000 1.323 5 H CA -1.607 54.207 56.048 -0.391 0.000 1.159 5 H CB 0.436 30.087 29.762 -0.186 0.000 1.882 5 H HN -0.710 7.176 8.280 -0.656 0.000 0.535 6 P HA 0.035 3.659 4.420 -1.327 0.000 0.247 6 P C -0.199 176.961 177.300 -0.234 0.000 1.225 6 P CA 1.065 63.735 63.100 -0.717 0.000 0.768 6 P CB -0.182 31.305 31.700 -0.355 0.000 1.020 7 A N -1.691 121.114 122.820 -0.025 0.000 2.209 7 A HA -0.070 4.257 4.320 0.012 0.000 0.212 7 A C 0.381 178.020 177.584 0.093 0.000 1.158 7 A CA 1.974 54.052 52.037 0.069 0.000 0.742 7 A CB -0.839 18.225 19.000 0.107 0.000 0.790 7 A HN 0.312 8.443 8.150 0.109 0.085 0.472 8 c N -2.515 116.123 118.600 0.063 0.000 2.693 8 c HA 0.326 4.991 4.570 0.159 0.000 0.286 8 c C 0.565 174.761 174.090 0.177 0.000 1.277 8 c CA -0.737 55.673 56.329 0.136 0.000 1.705 8 c CB -2.204 40.386 42.510 0.132 0.000 1.879 8 c HN -0.420 7.724 8.230 -0.048 0.057 0.607 9 G N 2.196 111.045 108.800 0.081 0.000 2.720 9 G HA2 -0.424 3.546 3.960 0.018 0.000 0.293 9 G HA3 -0.424 3.545 3.960 0.015 0.000 0.293 9 G C -1.261 173.666 174.900 0.046 0.000 1.256 9 G CA 1.799 46.918 45.100 0.031 0.000 0.974 9 G HN 0.284 8.396 8.290 0.015 0.188 0.551 10 K N 2.500 122.735 120.400 -0.275 0.000 2.506 10 K HA 0.119 4.422 4.320 -0.028 0.000 0.204 10 K C -0.700 175.629 176.600 -0.452 0.000 1.045 10 K CA -0.455 55.643 56.287 -0.314 0.000 1.074 10 K CB 0.488 32.737 32.500 -0.419 0.000 0.842 10 K HN -0.078 7.774 8.250 -0.664 0.000 0.514 11 Y N -0.405 119.977 120.300 0.136 0.000 2.781 11 Y HA 0.075 4.632 4.550 0.011 0.000 0.326 11 Y C -1.730 174.234 175.900 0.108 0.000 1.019 11 Y CA -0.834 57.306 58.100 0.067 0.000 1.372 11 Y CB -0.095 38.395 38.460 0.051 0.000 1.260 11 Y HN -0.356 7.737 8.280 -0.005 0.184 0.546 12 Y N -7.175 113.126 120.300 0.002 0.000 2.562 12 Y HA 0.136 4.662 4.550 -0.041 0.000 0.343 12 Y C -0.719 175.159 175.900 -0.036 0.000 1.025 12 Y CA -3.050 55.022 58.100 -0.045 0.000 1.082 12 Y CB 2.413 40.806 38.460 -0.112 0.000 1.264 12 Y HN -1.019 7.188 8.280 -0.012 0.067 0.478 13 S N -1.194 114.466 115.700 -0.068 0.000 2.557 13 S HA 0.080 4.454 4.470 -0.161 0.000 0.223 13 S C -0.509 173.998 174.600 -0.153 0.000 0.969 13 S CA 0.309 58.438 58.200 -0.118 0.000 0.927 13 S CB 0.397 63.579 63.200 -0.031 0.000 0.806 13 S HN 0.508 8.753 8.310 0.062 0.103 0.489 14 c N 0.000 118.480 118.600 -0.200 0.000 2.653 14 c HA 0.000 4.533 4.570 -0.062 0.000 0.325 14 c CA 0.000 56.282 56.329 -0.078 0.000 1.963 14 c CB 0.000 42.608 42.510 0.163 0.000 2.134 14 c HN 0.000 7.963 8.230 -0.289 0.094 0.568