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_Q 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 -0.000 0.000 0.244 1 G C 0.000 174.891 174.900 -0.016 0.000 0.946 1 G CA 0.000 45.092 45.100 -0.013 0.000 0.502 2 c N 0.666 119.249 118.600 -0.028 0.000 2.429 2 c HA 0.004 4.574 4.570 -0.000 0.000 0.277 2 c C 2.891 176.959 174.090 -0.037 0.000 1.262 2 c CA 2.231 58.536 56.329 -0.040 0.000 1.733 2 c CB -1.472 40.995 42.510 -0.071 0.000 2.010 2 c HN 0.577 nan 8.230 nan 0.000 0.483 3 c N 1.513 120.091 118.600 -0.036 0.000 2.522 3 c HA 0.078 4.648 4.570 -0.000 0.000 0.271 3 c C 2.524 176.610 174.090 -0.007 0.000 1.425 3 c CA 1.096 57.408 56.329 -0.028 0.000 1.751 3 c CB -1.599 40.893 42.510 -0.030 0.000 1.775 3 c HN 0.792 nan 8.230 nan 0.000 0.557 4 S N -0.729 114.969 115.700 -0.003 0.000 2.535 4 S HA 0.024 4.494 4.470 -0.000 0.000 0.214 4 S C 0.141 174.749 174.600 0.014 0.000 0.980 4 S CA 0.097 58.300 58.200 0.006 0.000 0.907 4 S CB -0.016 63.185 63.200 0.003 0.000 0.790 4 S HN 0.639 nan 8.310 nan 0.000 0.510 5 D N 2.705 123.114 120.400 0.016 0.000 2.359 5 D HA 0.232 4.872 4.640 -0.000 0.000 0.230 5 D C -1.793 174.538 176.300 0.052 0.000 1.118 5 D CA -2.229 51.788 54.000 0.028 0.000 0.844 5 D CB 1.754 42.567 40.800 0.022 0.000 1.059 5 D HN -0.033 nan 8.370 nan 0.000 0.493 6 P HA -0.121 nan 4.420 nan 0.000 0.219 6 P C 1.009 178.390 177.300 0.135 0.000 1.146 6 P CA 0.798 63.948 63.100 0.083 0.000 0.808 6 P CB 0.413 32.147 31.700 0.057 0.000 0.779 7 R N -1.416 119.159 120.500 0.126 0.000 2.189 7 R HA -0.011 4.329 4.340 -0.000 0.000 0.218 7 R C 2.327 178.808 176.300 0.301 0.000 1.074 7 R CA 0.972 57.178 56.100 0.176 0.000 0.991 7 R CB -0.728 29.642 30.300 0.117 0.000 0.883 7 R HN 0.267 nan 8.270 nan 0.000 0.457 8 c N -0.960 117.748 118.600 0.179 0.000 2.964 8 c HA 0.375 4.945 4.570 -0.000 0.000 0.358 8 c C 2.645 176.657 174.090 -0.129 0.000 1.289 8 c CA 0.209 56.553 56.329 0.024 0.000 1.856 8 c CB -0.206 42.290 42.510 -0.025 0.000 2.488 8 c HN 0.528 nan 8.230 nan 0.000 0.604 9 A N 2.180 125.017 122.820 0.028 0.000 1.948 9 A HA -0.227 4.093 4.320 -0.000 0.000 0.220 9 A C 2.084 179.671 177.584 0.006 0.000 1.177 9 A CA 1.866 53.906 52.037 0.006 0.000 0.636 9 A CB -1.212 17.826 19.000 0.062 0.000 0.815 9 A HN 0.929 nan 8.150 nan 0.000 0.449 10 W N 0.458 121.758 121.300 -0.000 0.000 2.336 10 W HA -0.218 4.442 4.660 -0.000 0.000 0.277 10 W C 1.397 177.916 176.519 -0.000 0.000 1.211 10 W CA 1.180 58.525 57.345 -0.000 0.000 1.187 10 W CB -0.803 28.657 29.460 -0.000 0.000 1.132 10 W HN 0.332 nan 8.180 nan 0.000 0.562 11 R N 0.177 120.171 120.500 -0.842 0.000 2.280 11 R HA 0.030 4.370 4.340 -0.000 0.000 0.207 11 R C 1.111 177.220 176.300 -0.318 0.000 1.043 11 R CA 0.710 56.360 56.100 -0.750 0.000 1.006 11 R CB -0.273 29.523 30.300 -0.838 0.000 0.885 11 R HN 0.042 nan 8.270 nan 0.000 0.467 12 c N 0.000 118.482 118.600 -0.197 0.000 2.653 12 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 12 c CA 0.000 56.265 56.329 -0.106 0.000 1.963 12 c CB 0.000 42.464 42.510 -0.077 0.000 2.134 12 c HN 0.000 nan 8.230 nan 0.000 0.568