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 2br8_1_H DATA FIRST_RESID 1 DATA SEQUENCE GccSLPPcAL NNPKYc 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 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.929 174.900 0.048 0.000 0.946 1 G CA 0.000 45.124 45.100 0.040 0.000 0.502 2 c N -0.446 118.201 118.600 0.079 0.000 2.349 2 c HA -0.192 4.378 4.570 -0.000 0.000 0.274 2 c C 2.940 177.073 174.090 0.072 0.000 1.178 2 c CA 2.359 58.742 56.329 0.091 0.000 1.769 2 c CB -1.306 41.303 42.510 0.165 0.000 2.047 2 c HN 0.698 nan 8.230 nan 0.000 0.448 3 c N 1.006 119.644 118.600 0.063 0.000 2.437 3 c HA 0.010 4.580 4.570 -0.000 0.000 0.283 3 c C 2.761 176.854 174.090 0.006 0.000 1.424 3 c CA 1.313 57.654 56.329 0.019 0.000 1.782 3 c CB -1.550 40.933 42.510 -0.046 0.000 1.833 3 c HN 0.784 nan 8.230 nan 0.000 0.532 4 S N 0.149 115.855 115.700 0.010 0.000 2.522 4 S HA 0.065 4.535 4.470 -0.000 0.000 0.227 4 S C 0.339 174.945 174.600 0.010 0.000 0.986 4 S CA 0.300 58.503 58.200 0.005 0.000 0.929 4 S CB -0.143 63.061 63.200 0.006 0.000 0.769 4 S HN 0.553 nan 8.310 nan 0.000 0.529 5 L N 2.582 123.815 121.223 0.017 0.000 2.276 5 L HA 0.438 4.778 4.340 -0.000 0.000 0.286 5 L C -2.289 174.592 176.870 0.018 0.000 1.024 5 L CA -2.236 52.614 54.840 0.016 0.000 0.826 5 L CB 1.329 43.399 42.059 0.019 0.000 1.211 5 L HN -0.183 nan 8.230 nan 0.000 0.422 6 P HA -0.095 nan 4.420 nan 0.000 0.216 6 P C -1.557 175.752 177.300 0.016 0.000 1.153 6 P CA 1.510 64.617 63.100 0.012 0.000 0.858 6 P CB -0.793 30.912 31.700 0.008 0.000 0.789 7 P HA -0.124 nan 4.420 nan 0.000 0.218 7 P C 1.750 179.063 177.300 0.022 0.000 1.149 7 P CA 1.139 64.248 63.100 0.016 0.000 0.817 7 P CB -0.585 31.122 31.700 0.012 0.000 0.785 8 c N -0.215 118.402 118.600 0.027 0.000 2.486 8 c HA 0.221 4.791 4.570 -0.000 0.000 0.279 8 c C 3.015 177.139 174.090 0.057 0.000 1.302 8 c CA 1.105 57.457 56.329 0.039 0.000 1.720 8 c CB -1.643 40.893 42.510 0.044 0.000 2.030 8 c HN 0.233 nan 8.230 nan 0.000 0.490 9 A N 0.275 123.124 122.820 0.049 0.000 1.902 9 A HA -0.062 4.258 4.320 -0.000 0.000 0.217 9 A C 2.208 179.817 177.584 0.042 0.000 1.181 9 A CA 1.569 53.635 52.037 0.049 0.000 0.623 9 A CB -0.722 18.293 19.000 0.025 0.000 0.818 9 A HN 0.641 nan 8.150 nan 0.000 0.443 10 L N -0.262 120.979 121.223 0.030 0.000 2.201 10 L HA -0.133 4.207 4.340 -0.000 0.000 0.212 10 L C 1.848 178.734 176.870 0.027 0.000 1.105 10 L CA 1.090 55.945 54.840 0.025 0.000 0.775 10 L CB -0.568 41.502 42.059 0.017 0.000 0.913 10 L HN 0.510 nan 8.230 nan 0.000 0.440 11 N N 0.202 118.920 118.700 0.031 0.000 2.446 11 N HA -0.032 4.708 4.740 -0.000 0.000 0.179 11 N C 0.240 175.773 175.510 0.039 0.000 1.054 11 N CA 0.545 53.612 53.050 0.028 0.000 0.905 11 N CB 0.295 38.793 38.487 0.020 0.000 0.973 11 N HN 0.428 nan 8.380 nan 0.000 0.448 12 N N 0.933 119.673 118.700 0.067 0.000 2.679 12 N HA 0.146 4.886 4.740 -0.000 0.000 0.302 12 N C -2.081 173.507 175.510 0.130 0.000 1.941 12 N CA -0.888 52.228 53.050 0.110 0.000 0.875 12 N CB 1.645 40.232 38.487 0.167 0.000 1.278 12 N HN 0.162 nan 8.380 nan 0.000 0.490 13 P HA -0.118 nan 4.420 nan 0.000 0.216 13 P C 1.307 178.637 177.300 0.050 0.000 1.153 13 P CA 1.114 64.245 63.100 0.052 0.000 0.848 13 P CB 0.559 32.279 31.700 0.033 0.000 0.787 14 K N -0.772 119.668 120.400 0.065 0.000 2.025 14 K HA -0.158 4.162 4.320 -0.000 0.000 0.207 14 K C 2.375 179.025 176.600 0.083 0.000 1.049 14 K CA 1.171 57.494 56.287 0.060 0.000 0.933 14 K CB -1.174 31.362 32.500 0.060 0.000 0.714 14 K HN 0.173 nan 8.250 nan 0.000 0.438 15 Y N 1.909 122.209 120.300 -0.000 0.000 2.128 15 Y HA -0.222 4.328 4.550 -0.000 0.000 0.284 15 Y C 1.372 177.272 175.900 -0.000 0.000 1.154 15 Y CA 0.677 58.777 58.100 -0.000 0.000 1.149 15 Y CB -0.329 38.131 38.460 -0.000 0.000 0.976 15 Y HN -0.025 nan 8.280 nan 0.000 0.505 16 c N 0.000 118.531 118.600 -0.114 0.000 2.653 16 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 16 c CA 0.000 56.213 56.329 -0.193 0.000 1.963 16 c CB 0.000 42.478 42.510 -0.053 0.000 2.134 16 c HN 0.000 nan 8.230 nan 0.000 0.568