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 1cnl_1_A 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 4.013 3.960 0.089 0.000 0.244 1 G C 0.000 174.965 174.900 0.109 0.000 0.946 1 G CA 0.000 45.153 45.100 0.088 0.000 0.502 2 c N -1.119 117.607 118.600 0.210 0.000 2.541 2 c HA -0.107 4.555 4.570 0.154 0.000 0.282 2 c C 1.973 176.180 174.090 0.195 0.000 1.263 2 c CA 1.668 58.142 56.329 0.242 0.000 1.709 2 c CB -0.646 42.082 42.510 0.364 0.000 2.097 2 c HN 0.231 8.637 8.230 0.293 0.000 0.480 3 c N -0.609 118.094 118.600 0.172 0.000 2.449 3 c HA 0.003 4.707 4.570 -0.067 -0.175 0.283 3 c C 2.413 176.405 174.090 -0.163 0.000 1.453 3 c CA 0.955 57.162 56.329 -0.202 0.000 1.779 3 c CB -2.349 39.564 42.510 -0.996 0.000 1.779 3 c HN 0.210 8.683 8.230 0.406 0.000 0.546 4 S N 0.480 116.125 115.700 -0.090 0.000 2.419 4 S HA -0.212 4.196 4.470 -0.103 0.000 0.235 4 S C -0.442 174.131 174.600 -0.044 0.000 1.019 4 S CA 2.364 60.522 58.200 -0.069 0.000 0.982 4 S CB -0.244 62.940 63.200 -0.027 0.000 0.789 4 S HN 0.092 8.215 8.310 -0.035 0.166 0.490 5 D N 0.513 120.902 120.400 -0.018 0.000 2.256 5 D HA 0.397 5.030 4.640 -0.011 0.000 0.246 5 D C -1.721 174.578 176.300 -0.001 0.000 1.042 5 D CA -2.366 51.632 54.000 -0.004 0.000 0.841 5 D CB 0.990 41.800 40.800 0.016 0.000 1.223 5 D HN -0.669 7.555 8.370 -0.003 0.144 0.470 6 P HA -0.012 4.399 4.420 -0.015 0.000 0.239 6 P C -0.029 177.288 177.300 0.028 0.000 1.184 6 P CA 1.071 64.171 63.100 -0.000 0.000 0.760 6 P CB 0.043 31.740 31.700 -0.005 0.000 0.884 7 R N -4.189 116.334 120.500 0.038 0.000 2.127 7 R HA -0.195 4.169 4.340 0.041 0.000 0.238 7 R C 0.597 176.948 176.300 0.085 0.000 1.134 7 R CA 2.154 58.285 56.100 0.052 0.000 0.975 7 R CB -1.066 29.263 30.300 0.049 0.000 0.865 7 R HN 0.159 8.346 8.270 0.031 0.102 0.447 8 c N -2.995 115.681 118.600 0.126 0.000 2.664 8 c HA -0.021 4.678 4.570 0.216 0.000 0.285 8 c C -0.413 173.817 174.090 0.234 0.000 1.386 8 c CA 0.739 57.219 56.329 0.251 0.000 1.753 8 c CB 1.248 44.018 42.510 0.433 0.000 2.115 8 c HN -0.554 7.713 8.230 0.101 0.024 0.577 9 A N -0.721 122.156 122.820 0.095 0.000 2.783 9 A HA -0.282 3.966 4.320 -0.120 0.000 0.292 9 A C -0.010 177.583 177.584 0.016 0.000 1.495 9 A CA 0.936 52.963 52.037 -0.016 0.000 0.787 9 A CB -1.638 17.371 19.000 0.015 0.000 1.017 9 A HN -0.062 8.119 8.150 0.052 0.000 0.516 10 W N -3.218 118.082 121.300 -0.000 0.000 2.708 10 W HA 0.027 4.687 4.660 -0.000 0.000 0.440 10 W C -0.491 176.028 176.519 -0.000 0.000 0.688 10 W CA -2.919 54.426 57.345 -0.000 0.000 2.213 10 W CB -2.839 26.621 29.460 -0.000 0.000 1.209 10 W HN -0.287 7.732 8.180 -0.240 0.017 0.783 11 R N -1.534 118.862 120.500 -0.172 0.000 4.010 11 R HA -0.547 3.697 4.340 -0.160 0.000 0.409 11 R C -0.609 175.453 176.300 -0.397 0.000 1.120 11 R CA 1.175 57.158 56.100 -0.195 0.000 1.244 11 R CB -1.566 28.708 30.300 -0.044 0.000 1.799 11 R HN -0.502 7.577 8.270 -0.133 0.112 0.559 12 c N 0.000 118.062 118.600 -0.897 0.000 2.653 12 c HA 0.000 3.409 4.570 -1.935 0.000 0.325 12 c CA 0.000 55.677 56.329 -1.087 0.000 1.963 12 c CB 0.000 42.179 42.510 -0.552 0.000 2.134 12 c HN 0.000 7.406 8.230 -1.185 0.113 0.568