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 2c9t_1_T DATA FIRST_RESID 1 DATA SEQUENCE GccSDPRcAW Rc 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 -0.001 0.000 0.244 1 G C 0.000 174.892 174.900 -0.013 0.000 0.946 1 G CA 0.000 45.094 45.100 -0.010 0.000 0.502 2 c N -0.401 118.184 118.600 -0.024 0.000 2.385 2 c HA -0.135 4.434 4.570 -0.001 0.000 0.275 2 c C 2.880 176.950 174.090 -0.033 0.000 1.207 2 c CA 2.205 58.512 56.329 -0.036 0.000 1.760 2 c CB -1.376 41.094 42.510 -0.067 0.000 2.051 2 c HN 0.659 nan 8.230 nan 0.000 0.467 3 c N 1.007 119.586 118.600 -0.035 0.000 2.539 3 c HA 0.089 4.659 4.570 -0.001 0.000 0.271 3 c C 2.574 176.660 174.090 -0.007 0.000 1.412 3 c CA 1.007 57.320 56.329 -0.027 0.000 1.729 3 c CB -1.595 40.896 42.510 -0.032 0.000 1.739 3 c HN 0.761 nan 8.230 nan 0.000 0.570 4 S N -0.509 115.190 115.700 -0.002 0.000 2.524 4 S HA 0.020 4.490 4.470 -0.001 0.000 0.215 4 S C 0.232 174.842 174.600 0.016 0.000 0.986 4 S CA 0.157 58.361 58.200 0.007 0.000 0.911 4 S CB -0.091 63.112 63.200 0.005 0.000 0.805 4 S HN 0.637 nan 8.310 nan 0.000 0.501 5 D N 2.535 122.947 120.400 0.019 0.000 2.359 5 D HA 0.210 4.850 4.640 -0.001 0.000 0.230 5 D C -1.733 174.602 176.300 0.058 0.000 1.118 5 D CA -2.225 51.794 54.000 0.032 0.000 0.844 5 D CB 1.645 42.462 40.800 0.028 0.000 1.059 5 D HN 0.001 nan 8.370 nan 0.000 0.493 6 P HA -0.149 nan 4.420 nan 0.000 0.219 6 P C 0.775 178.151 177.300 0.128 0.000 1.146 6 P CA 0.819 63.968 63.100 0.081 0.000 0.808 6 P CB 0.432 32.165 31.700 0.054 0.000 0.779 7 R N -1.386 119.188 120.500 0.122 0.000 2.235 7 R HA 0.027 4.367 4.340 -0.001 0.000 0.213 7 R C 2.410 178.903 176.300 0.321 0.000 1.059 7 R CA 0.787 56.993 56.100 0.175 0.000 0.997 7 R CB -1.248 29.124 30.300 0.120 0.000 0.884 7 R HN 0.280 nan 8.270 nan 0.000 0.462 8 c N -1.048 117.677 118.600 0.209 0.000 2.800 8 c HA 0.425 4.994 4.570 -0.001 0.000 0.379 8 c C 2.554 176.584 174.090 -0.100 0.000 1.304 8 c CA 0.279 56.650 56.329 0.069 0.000 1.960 8 c CB -0.358 42.153 42.510 0.001 0.000 2.599 8 c HN 0.536 nan 8.230 nan 0.000 0.578 9 A N 2.053 124.895 122.820 0.037 0.000 1.986 9 A HA -0.205 4.114 4.320 -0.001 0.000 0.220 9 A C 2.053 179.627 177.584 -0.016 0.000 1.171 9 A CA 1.780 53.816 52.037 -0.001 0.000 0.640 9 A CB -1.072 17.962 19.000 0.056 0.000 0.811 9 A HN 0.933 nan 8.150 nan 0.000 0.451 10 W N 0.254 121.554 121.300 -0.000 0.000 2.341 10 W HA -0.180 4.480 4.660 -0.000 0.000 0.283 10 W C 1.402 177.921 176.519 -0.000 0.000 1.215 10 W CA 1.057 58.402 57.345 -0.000 0.000 1.211 10 W CB -0.860 28.600 29.460 -0.000 0.000 1.131 10 W HN 0.303 nan 8.180 nan 0.000 0.552 11 R N 0.192 120.154 120.500 -0.898 0.000 2.280 11 R HA 0.017 4.357 4.340 -0.001 0.000 0.207 11 R C 1.013 177.119 176.300 -0.323 0.000 1.043 11 R CA 0.796 56.452 56.100 -0.740 0.000 1.006 11 R CB -0.270 29.542 30.300 -0.814 0.000 0.885 11 R HN 0.034 nan 8.270 nan 0.000 0.467 12 c N 0.000 118.477 118.600 -0.205 0.000 2.653 12 c HA 0.000 4.570 4.570 -0.001 0.000 0.325 12 c CA 0.000 56.262 56.329 -0.112 0.000 1.963 12 c CB 0.000 42.461 42.510 -0.081 0.000 2.134 12 c HN 0.000 nan 8.230 nan 0.000 0.568