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 1r8t_21_A DATA FIRST_RESID 1 DATA SEQUENCE RccHPQcGAA YScRK 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 4.384 4.340 0.074 0.000 0.208 1 R C 0.000 176.334 176.300 0.057 0.000 0.893 1 R CA 0.000 56.139 56.100 0.066 0.000 0.921 1 R CB 0.000 30.346 30.300 0.076 0.000 0.687 2 c N 0.323 118.876 118.600 -0.078 0.000 3.517 2 c HA 0.343 4.362 4.570 -0.919 0.000 0.202 2 c C -0.169 173.687 174.090 -0.390 0.000 1.370 2 c CA 0.009 56.085 56.329 -0.422 0.000 1.308 2 c CB -1.114 41.258 42.510 -0.229 0.000 1.840 2 c HN 0.090 8.300 8.230 -0.032 0.000 0.525 3 c N 4.298 122.723 118.600 -0.292 0.000 2.563 3 c HA 0.328 4.863 4.570 -0.058 0.000 0.307 3 c C -0.616 173.501 174.090 0.045 0.000 1.371 3 c CA -1.448 54.839 56.329 -0.071 0.000 1.772 3 c CB -2.537 39.966 42.510 -0.012 0.000 2.283 3 c HN 0.460 8.594 8.230 -0.160 0.000 0.570 4 H N 1.652 120.751 119.070 0.048 0.000 2.517 4 H HA 0.405 4.974 4.556 0.021 0.000 0.346 4 H C -1.454 173.906 175.328 0.054 0.000 1.222 4 H CA -3.172 52.898 56.048 0.037 0.000 1.314 4 H CB -1.366 28.413 29.762 0.029 0.000 1.609 4 H HN -0.702 6.960 8.280 -0.886 0.087 0.571 5 P HA -0.106 4.370 4.420 0.093 0.000 0.230 5 P C -0.571 176.783 177.300 0.089 0.000 1.158 5 P CA 1.456 64.618 63.100 0.102 0.000 0.769 5 P CB 0.187 31.933 31.700 0.077 0.000 0.807 6 Q N -3.035 116.834 119.800 0.115 0.000 2.269 6 Q HA -0.074 4.304 4.340 0.063 0.000 0.201 6 Q C 1.148 177.174 176.000 0.043 0.000 0.946 6 Q CA 1.229 57.083 55.803 0.085 0.000 0.877 6 Q CB 0.061 28.872 28.738 0.122 0.000 0.963 6 Q HN -0.037 8.274 8.270 0.181 0.067 0.472 7 c N -1.985 116.622 118.600 0.010 0.000 2.464 7 c HA -0.057 4.488 4.570 -0.041 0.000 0.278 7 c C 0.563 174.643 174.090 -0.018 0.000 1.375 7 c CA 0.081 56.388 56.329 -0.037 0.000 1.761 7 c CB -0.528 41.915 42.510 -0.111 0.000 1.944 7 c HN -0.592 7.515 8.230 0.018 0.134 0.509 8 G N -0.132 108.692 108.800 0.039 0.000 2.581 8 G HA2 -0.420 3.593 3.960 0.089 0.000 0.291 8 G HA3 -0.420 3.538 3.960 -0.003 0.000 0.291 8 G C -0.538 174.324 174.900 -0.064 0.000 1.277 8 G CA 0.729 45.850 45.100 0.034 0.000 0.959 8 G HN -0.828 7.480 8.290 0.066 0.022 0.554 9 A N 1.405 124.126 122.820 -0.164 0.000 2.084 9 A HA -0.165 3.869 4.320 -0.477 0.000 0.221 9 A C 0.129 177.308 177.584 -0.675 0.000 1.161 9 A CA 2.093 53.890 52.037 -0.400 0.000 0.653 9 A CB -0.486 18.387 19.000 -0.210 0.000 0.802 9 A HN 0.282 8.379 8.150 -0.089 0.000 0.457 10 A N -2.155 120.427 122.820 -0.396 0.000 2.734 10 A HA 0.173 4.283 4.320 -0.350 0.000 0.279 10 A C -0.404 177.035 177.584 -0.242 0.000 1.386 10 A CA -0.672 51.179 52.037 -0.310 0.000 0.987 10 A CB -0.144 18.761 19.000 -0.158 0.000 1.041 10 A HN -0.559 7.397 8.150 -0.247 0.046 0.569 11 Y N -3.875 116.386 120.300 -0.065 0.000 2.188 11 Y HA 0.039 4.614 4.550 -0.144 -0.111 0.360 11 Y C 0.442 176.293 175.900 -0.081 0.000 1.324 11 Y CA -2.864 55.178 58.100 -0.097 0.000 1.726 11 Y CB 0.554 38.965 38.460 -0.083 0.000 1.536 11 Y HN -0.645 6.881 8.280 -1.085 0.103 0.628 12 S N -1.469 114.361 115.700 0.216 0.000 2.701 12 S HA 0.189 4.758 4.470 0.166 0.000 0.228 12 S C -0.722 173.913 174.600 0.058 0.000 0.948 12 S CA -0.555 57.717 58.200 0.120 0.000 1.129 12 S CB 0.502 63.725 63.200 0.037 0.000 1.352 12 S HN 0.092 8.369 8.310 0.144 0.119 0.446 13 c N 1.094 119.705 118.600 0.019 0.000 2.689 13 c HA 0.145 4.692 4.570 -0.039 0.000 0.409 13 c C 0.162 174.236 174.090 -0.026 0.000 1.293 13 c CA -0.002 56.290 56.329 -0.061 0.000 2.136 13 c CB 0.479 42.867 42.510 -0.202 0.000 2.719 13 c HN 0.243 8.507 8.230 0.057 0.000 0.644 14 R N 1.966 122.452 120.500 -0.024 0.000 2.663 14 R HA 0.472 4.805 4.340 -0.012 0.000 0.267 14 R C -1.659 174.633 176.300 -0.013 0.000 1.038 14 R CA -0.349 55.744 56.100 -0.011 0.000 0.886 14 R CB 2.149 32.451 30.300 0.004 0.000 1.249 14 R HN 0.655 8.909 8.270 -0.028 0.000 0.463 15 K N 0.000 120.394 120.400 -0.011 0.000 2.780 15 K HA 0.000 4.316 4.320 -0.007 0.000 0.191 15 K CA 0.000 56.281 56.287 -0.010 0.000 0.838 15 K CB 0.000 32.490 32.500 -0.017 0.000 1.064 15 K HN 0.000 8.245 8.250 -0.008 0.000 0.543