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_K 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 -0.014 0.000 0.946 1 G CA 0.000 45.093 45.100 -0.012 0.000 0.502 2 c N -0.311 118.273 118.600 -0.026 0.000 2.385 2 c HA -0.137 4.433 4.570 -0.001 0.000 0.275 2 c C 2.888 176.956 174.090 -0.036 0.000 1.207 2 c CA 2.187 58.493 56.329 -0.039 0.000 1.760 2 c CB -1.386 41.080 42.510 -0.072 0.000 2.051 2 c HN 0.629 nan 8.230 nan 0.000 0.467 3 c N 0.853 119.432 118.600 -0.036 0.000 2.522 3 c HA 0.104 4.673 4.570 -0.001 0.000 0.271 3 c C 2.497 176.582 174.090 -0.008 0.000 1.425 3 c CA 0.992 57.304 56.329 -0.030 0.000 1.751 3 c CB -1.413 41.078 42.510 -0.033 0.000 1.775 3 c HN 0.769 nan 8.230 nan 0.000 0.557 4 S N -0.694 115.004 115.700 -0.003 0.000 2.524 4 S HA 0.033 4.503 4.470 -0.001 0.000 0.215 4 S C 0.135 174.744 174.600 0.016 0.000 0.986 4 S CA 0.047 58.251 58.200 0.007 0.000 0.911 4 S CB -0.024 63.178 63.200 0.004 0.000 0.805 4 S HN 0.621 nan 8.310 nan 0.000 0.501 5 D N 2.894 123.305 120.400 0.018 0.000 2.313 5 D HA 0.195 4.835 4.640 -0.001 0.000 0.239 5 D C -1.624 174.710 176.300 0.057 0.000 1.142 5 D CA -2.128 51.892 54.000 0.032 0.000 0.847 5 D CB 1.686 42.504 40.800 0.029 0.000 1.082 5 D HN 0.002 nan 8.370 nan 0.000 0.480 6 P HA -0.145 nan 4.420 nan 0.000 0.219 6 P C 0.955 178.333 177.300 0.129 0.000 1.146 6 P CA 0.834 63.983 63.100 0.082 0.000 0.808 6 P CB 0.441 32.173 31.700 0.055 0.000 0.779 7 R N -1.350 119.224 120.500 0.123 0.000 2.189 7 R HA 0.004 4.344 4.340 -0.001 0.000 0.218 7 R C 2.352 178.839 176.300 0.313 0.000 1.074 7 R CA 0.939 57.141 56.100 0.169 0.000 0.991 7 R CB -0.669 29.698 30.300 0.112 0.000 0.883 7 R HN 0.274 nan 8.270 nan 0.000 0.457 8 c N -0.929 117.797 118.600 0.210 0.000 3.097 8 c HA 0.387 4.957 4.570 -0.001 0.000 0.335 8 c C 2.589 176.620 174.090 -0.098 0.000 1.283 8 c CA 0.154 56.528 56.329 0.075 0.000 1.778 8 c CB -0.152 42.358 42.510 0.000 0.000 2.365 8 c HN 0.521 nan 8.230 nan 0.000 0.627 9 A N 2.082 124.929 122.820 0.045 0.000 1.986 9 A HA -0.208 4.112 4.320 -0.001 0.000 0.220 9 A C 2.062 179.630 177.584 -0.027 0.000 1.171 9 A CA 1.842 53.879 52.037 -0.000 0.000 0.640 9 A CB -1.075 17.962 19.000 0.061 0.000 0.811 9 A HN 0.927 nan 8.150 nan 0.000 0.451 10 W N 1.545 122.845 121.300 -0.000 0.000 2.341 10 W HA -0.218 4.442 4.660 -0.000 0.000 0.283 10 W C 1.594 178.113 176.519 -0.000 0.000 1.215 10 W CA 1.336 58.681 57.345 -0.000 0.000 1.211 10 W CB -0.808 28.652 29.460 -0.000 0.000 1.131 10 W HN 0.518 nan 8.180 nan 0.000 0.552 11 R N 0.991 120.934 120.500 -0.928 0.000 2.310 11 R HA 0.109 4.449 4.340 -0.001 0.000 0.202 11 R C 0.720 176.809 176.300 -0.352 0.000 0.933 11 R CA 0.436 56.078 56.100 -0.763 0.000 1.054 11 R CB -1.418 28.238 30.300 -1.074 0.000 0.985 11 R HN 0.032 nan 8.270 nan 0.000 0.489 12 c N 0.000 118.457 118.600 -0.238 0.000 2.653 12 c HA 0.000 4.570 4.570 -0.001 0.000 0.325 12 c CA 0.000 56.253 56.329 -0.127 0.000 1.963 12 c CB 0.000 42.456 42.510 -0.089 0.000 2.134 12 c HN 0.000 nan 8.230 nan 0.000 0.568