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 1jyc_1_S DATA FIRST_RESID 1 DATA SEQUENCE RVWYPYGSYL TASGS 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 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.306 176.300 0.009 0.000 0.893 1 R CA 0.000 56.080 56.100 -0.033 0.000 0.921 1 R CB 0.000 30.251 30.300 -0.082 0.000 0.687 2 V N 3.143 123.077 119.914 0.035 0.000 2.397 2 V HA 0.098 4.218 4.120 0.000 0.000 0.262 2 V C 0.811 177.022 176.094 0.195 0.000 1.047 2 V CA 0.048 62.413 62.300 0.108 0.000 1.003 2 V CB -0.020 31.858 31.823 0.092 0.000 1.037 2 V HN 0.623 nan 8.190 nan 0.000 0.480 3 W N 4.611 125.959 121.300 0.080 0.000 1.524 3 W HA 0.424 5.084 4.660 0.000 0.000 0.563 3 W C 0.390 177.061 176.519 0.253 0.000 1.123 3 W CA 0.562 57.986 57.345 0.131 0.000 1.015 3 W CB 0.359 29.816 29.460 -0.005 0.000 2.747 3 W HN 0.642 nan 8.180 nan 0.000 0.709 4 Y N -3.523 116.988 120.300 0.351 0.000 3.042 4 Y HA 0.256 4.806 4.550 0.000 0.000 0.411 4 Y C -2.564 173.286 175.900 -0.083 0.000 1.167 4 Y CA -1.691 56.482 58.100 0.122 0.000 1.206 4 Y CB -0.730 37.843 38.460 0.189 0.000 1.677 4 Y HN 0.115 nan 8.280 nan 0.000 0.465 5 P HA 0.159 nan 4.420 nan 0.000 0.239 5 P C -0.415 176.918 177.300 0.055 0.000 1.215 5 P CA 0.481 63.607 63.100 0.043 0.000 0.654 5 P CB -0.168 31.609 31.700 0.129 0.000 1.146 6 Y N 0.496 120.929 120.300 0.223 0.000 2.873 6 Y HA 0.278 4.828 4.550 0.000 0.000 0.339 6 Y C 0.954 176.948 175.900 0.156 0.000 1.109 6 Y CA 0.426 58.612 58.100 0.143 0.000 1.995 6 Y CB -1.208 37.289 38.460 0.062 0.000 2.087 6 Y HN 0.062 nan 8.280 nan 0.000 0.400 7 G N 0.505 109.468 108.800 0.273 0.000 2.739 7 G HA2 0.345 4.305 3.960 0.000 0.000 0.292 7 G HA3 0.345 4.305 3.960 0.000 0.000 0.292 7 G C -0.689 174.314 174.900 0.171 0.000 1.444 7 G CA -0.644 44.654 45.100 0.331 0.000 1.144 7 G HN 0.265 nan 8.290 nan 0.000 0.550 8 S N -0.426 115.288 115.700 0.024 0.000 2.629 8 S HA 0.372 4.842 4.470 0.000 0.000 0.250 8 S C 1.020 175.584 174.600 -0.060 0.000 1.318 8 S CA 0.379 58.482 58.200 -0.161 0.000 0.970 8 S CB 0.070 63.116 63.200 -0.257 0.000 0.996 8 S HN 0.581 nan 8.310 nan 0.000 0.563 9 Y N -0.925 119.378 120.300 0.007 0.000 2.800 9 Y HA 0.482 5.032 4.550 0.000 0.000 0.176 9 Y C 1.803 177.710 175.900 0.012 0.000 0.915 9 Y CA -0.847 57.244 58.100 -0.016 0.000 1.372 9 Y CB -1.287 37.152 38.460 -0.035 0.000 1.069 9 Y HN 0.450 nan 8.280 nan 0.000 0.446 10 L N 0.075 121.508 121.223 0.349 0.000 4.125 10 L HA -0.361 3.979 4.340 0.000 0.000 0.054 10 L C 0.945 177.884 176.870 0.115 0.000 3.346 10 L CA 2.404 57.349 54.840 0.175 0.000 1.563 10 L CB -1.410 40.755 42.059 0.177 0.000 2.912 10 L HN 0.782 nan 8.230 nan 0.000 0.722 11 T N -1.482 113.135 114.554 0.105 0.000 2.902 11 T HA 0.675 5.025 4.350 0.000 0.000 0.283 11 T C -0.340 174.429 174.700 0.115 0.000 1.009 11 T CA -0.068 62.088 62.100 0.093 0.000 1.051 11 T CB 1.572 70.482 68.868 0.070 0.000 0.999 11 T HN 0.951 nan 8.240 nan 0.000 0.474 12 A N 3.217 126.109 122.820 0.120 0.000 3.189 12 A HA 0.483 4.803 4.320 0.000 0.000 0.213 12 A C 0.558 178.216 177.584 0.123 0.000 1.205 12 A CA -0.272 51.853 52.037 0.148 0.000 1.238 12 A CB -0.332 18.817 19.000 0.250 0.000 1.268 12 A HN 0.837 nan 8.150 nan 0.000 0.785 13 S N -0.247 115.503 115.700 0.084 0.000 2.659 13 S HA 0.533 5.003 4.470 0.000 0.000 0.243 13 S C 1.691 176.323 174.600 0.055 0.000 1.375 13 S CA 1.961 60.199 58.200 0.065 0.000 0.991 13 S CB 0.081 63.308 63.200 0.046 0.000 0.898 13 S HN 2.437 nan 8.310 nan 0.000 0.520 14 G N 0.189 109.012 108.800 0.037 0.000 3.226 14 G HA2 -0.278 3.682 3.960 0.000 0.000 0.270 14 G HA3 -0.278 3.682 3.960 0.000 0.000 0.270 14 G C 0.442 175.356 174.900 0.023 0.000 1.592 14 G CA 0.627 45.741 45.100 0.024 0.000 1.055 14 G HN 1.794 nan 8.290 nan 0.000 0.582 15 S N 0.000 115.713 115.700 0.021 0.000 0.000 15 S HA 0.000 4.470 4.470 0.000 0.000 0.000 15 S CA 0.000 58.212 58.200 0.020 0.000 0.000 15 S CB 0.000 63.206 63.200 0.010 0.000 0.000 15 S HN 0.000 nan 8.310 nan 0.000 0.000