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 1imi_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 3.952 3.960 -0.013 0.000 0.244 1 G C 0.000 174.889 174.900 -0.019 0.000 0.946 1 G CA 0.000 45.091 45.100 -0.014 0.000 0.502 2 c N -0.506 118.086 118.600 -0.014 0.000 2.492 2 c HA 0.049 4.607 4.570 -0.021 0.000 0.279 2 c C 1.403 175.481 174.090 -0.021 0.000 1.335 2 c CA 1.033 57.353 56.329 -0.015 0.000 1.734 2 c CB -0.402 42.105 42.510 -0.005 0.000 2.027 2 c HN 0.468 8.693 8.230 -0.009 0.000 0.496 3 c N -0.334 118.258 118.600 -0.015 0.000 2.491 3 c HA -0.086 4.477 4.570 -0.011 0.000 0.277 3 c C 0.385 174.457 174.090 -0.030 0.000 1.455 3 c CA 1.090 57.410 56.329 -0.015 0.000 1.758 3 c CB -1.626 40.882 42.510 -0.004 0.000 1.745 3 c HN 0.263 8.487 8.230 -0.010 0.000 0.558 4 S N -0.872 114.807 115.700 -0.035 0.000 2.395 4 S HA -0.023 4.424 4.470 -0.038 0.000 0.225 4 S C -0.642 173.917 174.600 -0.068 0.000 1.027 4 S CA 1.719 59.893 58.200 -0.043 0.000 0.965 4 S CB 0.243 63.422 63.200 -0.035 0.000 0.812 4 S HN -0.021 8.135 8.310 -0.029 0.136 0.482 5 D N 1.864 122.216 120.400 -0.079 0.000 2.264 5 D HA 0.294 4.861 4.640 -0.122 0.000 0.249 5 D C -1.376 174.813 176.300 -0.186 0.000 1.070 5 D CA -1.445 52.482 54.000 -0.121 0.000 0.912 5 D CB 0.744 41.480 40.800 -0.106 0.000 1.193 5 D HN -0.739 7.491 8.370 -0.062 0.103 0.427 6 P HA -0.060 4.114 4.420 -0.410 0.000 0.222 6 P C 0.527 177.347 177.300 -0.799 0.000 1.153 6 P CA 1.753 64.542 63.100 -0.517 0.000 0.798 6 P CB 0.403 31.777 31.700 -0.543 0.000 0.796 7 R N -3.596 116.573 120.500 -0.551 0.000 2.316 7 R HA -0.126 3.820 4.340 -0.657 0.000 0.202 7 R C 0.081 176.333 176.300 -0.079 0.000 1.029 7 R CA 1.761 57.628 56.100 -0.389 0.000 1.018 7 R CB -0.269 29.915 30.300 -0.193 0.000 0.888 7 R HN 0.204 8.216 8.270 -0.388 0.026 0.471 8 c N -2.972 115.570 118.600 -0.096 0.000 2.683 8 c HA 0.336 4.946 4.570 0.066 0.000 0.491 8 c C 1.233 175.345 174.090 0.036 0.000 1.342 8 c CA 0.030 56.364 56.329 0.009 0.000 2.476 8 c CB 1.342 43.845 42.510 -0.011 0.000 3.150 8 c HN -0.598 7.312 8.230 -0.192 0.205 0.551 9 A N 1.433 124.235 122.820 -0.031 0.000 2.084 9 A HA -0.241 4.091 4.320 0.020 0.000 0.221 9 A C 1.528 179.181 177.584 0.115 0.000 1.161 9 A CA 2.876 54.916 52.037 0.005 0.000 0.653 9 A CB -1.038 17.931 19.000 -0.052 0.000 0.802 9 A HN 0.904 8.865 8.150 -0.104 0.126 0.457 10 W N -2.500 118.800 121.300 -0.000 0.000 2.313 10 W HA -0.224 4.436 4.660 -0.000 0.000 0.293 10 W C 0.815 177.334 176.519 -0.000 0.000 1.216 10 W CA 2.076 59.421 57.345 -0.000 0.000 1.223 10 W CB -0.258 29.202 29.460 -0.000 0.000 1.138 10 W HN -0.554 7.623 8.180 0.074 0.047 0.535 11 R N -3.163 117.467 120.500 0.217 0.000 2.881 11 R HA 0.218 4.620 4.340 0.104 0.000 0.331 11 R C -1.813 174.535 176.300 0.080 0.000 1.207 11 R CA -0.490 55.682 56.100 0.121 0.000 1.265 11 R CB -0.439 29.921 30.300 0.100 0.000 1.351 11 R HN 0.129 8.363 8.270 0.205 0.159 0.613 12 c N 0.000 118.645 118.600 0.075 0.000 2.653 12 c HA 0.000 4.593 4.570 0.039 0.000 0.325 12 c CA 0.000 56.357 56.329 0.047 0.000 1.963 12 c CB 0.000 42.531 42.510 0.035 0.000 2.134 12 c HN 0.000 8.238 8.230 0.097 0.050 0.568