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_O 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 3.959 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 45.093 45.100 -0.011 0.000 0.502 2 c N 0.440 119.026 118.600 -0.024 0.000 2.376 2 c HA -0.158 4.411 4.570 -0.001 0.000 0.275 2 c C 3.007 177.082 174.090 -0.024 0.000 1.200 2 c CA 2.533 58.842 56.329 -0.033 0.000 1.756 2 c CB -1.507 40.963 42.510 -0.066 0.000 2.050 2 c HN 0.645 nan 8.230 nan 0.000 0.460 3 c N 1.548 120.131 118.600 -0.028 0.000 2.472 3 c HA 0.051 4.620 4.570 -0.001 0.000 0.278 3 c C 2.652 176.743 174.090 0.002 0.000 1.447 3 c CA 1.012 57.331 56.329 -0.016 0.000 1.773 3 c CB -1.808 40.689 42.510 -0.022 0.000 1.793 3 c HN 0.835 nan 8.230 nan 0.000 0.544 4 S N -0.391 115.310 115.700 0.002 0.000 2.527 4 S HA -0.031 4.438 4.470 -0.001 0.000 0.222 4 S C 0.274 174.884 174.600 0.017 0.000 0.985 4 S CA 0.387 58.593 58.200 0.009 0.000 0.921 4 S CB -0.234 62.969 63.200 0.005 0.000 0.772 4 S HN 0.650 nan 8.310 nan 0.000 0.529 5 D N 3.058 123.470 120.400 0.020 0.000 2.347 5 D HA 0.220 4.859 4.640 -0.001 0.000 0.235 5 D C -1.567 174.768 176.300 0.057 0.000 1.149 5 D CA -2.212 51.808 54.000 0.033 0.000 0.850 5 D CB 1.653 42.471 40.800 0.030 0.000 1.061 5 D HN -0.002 nan 8.370 nan 0.000 0.487 6 P HA -0.192 nan 4.420 nan 0.000 0.217 6 P C 0.948 178.319 177.300 0.119 0.000 1.151 6 P CA 1.114 64.259 63.100 0.074 0.000 0.849 6 P CB 0.363 32.093 31.700 0.050 0.000 0.787 7 R N -1.411 119.159 120.500 0.116 0.000 2.193 7 R HA 0.013 4.352 4.340 -0.001 0.000 0.213 7 R C 2.530 179.012 176.300 0.303 0.000 1.055 7 R CA 0.953 57.150 56.100 0.162 0.000 0.995 7 R CB -0.919 29.447 30.300 0.110 0.000 0.893 7 R HN 0.271 nan 8.270 nan 0.000 0.459 8 c N -0.218 118.501 118.600 0.198 0.000 2.609 8 c HA 0.347 4.916 4.570 -0.001 0.000 0.305 8 c C 2.750 176.818 174.090 -0.037 0.000 1.319 8 c CA 0.293 56.675 56.329 0.090 0.000 1.793 8 c CB -0.451 42.067 42.510 0.012 0.000 2.260 8 c HN 0.554 nan 8.230 nan 0.000 0.535 9 A N 2.161 125.021 122.820 0.066 0.000 1.971 9 A HA -0.274 4.046 4.320 -0.001 0.000 0.222 9 A C 2.075 179.675 177.584 0.027 0.000 1.182 9 A CA 2.132 54.191 52.037 0.036 0.000 0.649 9 A CB -1.232 17.817 19.000 0.081 0.000 0.818 9 A HN 0.941 nan 8.150 nan 0.000 0.458 10 W N 0.091 121.391 121.300 -0.000 0.000 2.364 10 W HA -0.139 4.521 4.660 -0.000 0.000 0.281 10 W C 1.509 178.028 176.519 -0.000 0.000 1.219 10 W CA 1.025 58.370 57.345 -0.000 0.000 1.220 10 W CB -0.834 28.626 29.460 -0.000 0.000 1.127 10 W HN 0.331 nan 8.180 nan 0.000 0.556 11 R N 0.378 120.332 120.500 -0.911 0.000 2.235 11 R HA 0.016 4.355 4.340 -0.001 0.000 0.213 11 R C 1.205 177.303 176.300 -0.337 0.000 1.059 11 R CA 0.774 56.399 56.100 -0.792 0.000 0.997 11 R CB -0.369 29.403 30.300 -0.880 0.000 0.884 11 R HN 0.040 nan 8.270 nan 0.000 0.462 12 c N 0.000 118.473 118.600 -0.211 0.000 2.653 12 c HA 0.000 4.569 4.570 -0.001 0.000 0.325 12 c CA 0.000 56.262 56.329 -0.111 0.000 1.963 12 c CB 0.000 42.466 42.510 -0.074 0.000 2.134 12 c HN 0.000 nan 8.230 nan 0.000 0.568