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 1n5z_1_P DATA FIRST_RESID 3 DATA SEQUENCE MPPTLPHRDW 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 M HA 0.000 nan 4.480 nan 0.000 0.227 3 M C 0.000 176.303 176.300 0.004 0.000 1.140 3 M CA 0.000 55.302 55.300 0.004 0.000 0.988 3 M CB 0.000 32.602 32.600 0.004 0.000 1.302 4 P HA 0.513 nan 4.420 nan 0.000 0.293 4 P C -2.715 174.589 177.300 0.006 0.000 1.300 4 P CA -0.564 62.540 63.100 0.006 0.000 0.792 4 P CB -0.168 31.537 31.700 0.007 0.000 0.925 5 P HA 0.065 nan 4.420 nan 0.000 0.267 5 P C -0.078 177.225 177.300 0.006 0.000 1.201 5 P CA 0.143 63.247 63.100 0.006 0.000 0.775 5 P CB 0.169 31.873 31.700 0.007 0.000 0.854 6 T N 2.024 116.581 114.554 0.004 0.000 2.919 6 T HA 0.198 4.548 4.350 -0.000 0.000 0.302 6 T C 0.474 175.176 174.700 0.004 0.000 1.031 6 T CA -0.268 61.834 62.100 0.004 0.000 1.127 6 T CB 0.028 68.897 68.868 0.002 0.000 0.952 6 T HN 0.172 nan 8.240 nan 0.000 0.540 7 L N 4.597 125.822 121.223 0.003 0.000 2.380 7 L HA 0.315 4.655 4.340 -0.000 0.000 0.273 7 L C -1.656 175.210 176.870 -0.006 0.000 1.138 7 L CA -1.924 52.916 54.840 -0.001 0.000 0.832 7 L CB -0.005 42.052 42.059 -0.003 0.000 1.124 7 L HN 0.459 nan 8.230 nan 0.000 0.454 8 P HA 0.064 nan 4.420 nan 0.000 0.271 8 P C -0.780 176.499 177.300 -0.035 0.000 1.218 8 P CA -0.355 62.739 63.100 -0.009 0.000 0.780 8 P CB 0.337 32.027 31.700 -0.016 0.000 0.901 9 H N 2.477 121.482 119.070 -0.108 0.000 3.034 9 H HA 0.099 4.655 4.556 0.000 0.000 0.324 9 H C 0.360 175.535 175.328 -0.255 0.000 1.015 9 H CA 0.125 56.082 56.048 -0.152 0.000 1.429 9 H CB 0.429 30.117 29.762 -0.122 0.000 1.429 9 H HN 0.292 nan 8.280 nan 0.000 0.585 10 R N 3.686 123.629 120.500 -0.927 0.000 2.664 10 R HA 0.256 4.596 4.340 -0.000 0.000 0.286 10 R C -0.847 174.637 176.300 -1.359 0.000 0.967 10 R CA -0.873 54.508 56.100 -1.198 0.000 0.933 10 R CB 1.131 30.692 30.300 -1.232 0.000 1.146 10 R HN 0.608 nan 8.270 nan 0.000 0.468 11 D N 2.054 121.769 120.400 -1.142 0.000 2.434 11 D HA 0.099 4.739 4.640 -0.000 0.000 0.232 11 D C -0.576 175.580 176.300 -0.240 0.000 1.166 11 D CA 0.339 54.022 54.000 -0.528 0.000 0.830 11 D CB 0.083 40.771 40.800 -0.186 0.000 0.960 11 D HN 0.476 nan 8.370 nan 0.000 0.497 12 W N 0.000 121.235 121.300 -0.108 0.000 2.388 12 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 12 W CA 0.000 57.310 57.345 -0.058 0.000 1.226 12 W CB 0.000 29.432 29.460 -0.046 0.000 1.126 12 W HN 0.000 nan 8.180 nan 0.000 0.535