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 2ivz_1_G DATA FIRST_RESID 32 DATA SEQUENCE GASDGSGWSS ENNPWG 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 32 G HA2 0.000 nan 3.960 nan 0.000 0.244 32 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 32 G C 0.000 174.923 174.900 0.039 0.000 0.946 32 G CA 0.000 45.125 45.100 0.042 0.000 0.502 33 A N -0.342 122.516 122.820 0.063 0.000 2.454 33 A HA 0.706 5.026 4.320 0.001 0.000 0.260 33 A C 0.444 178.054 177.584 0.043 0.000 1.106 33 A CA 0.999 53.071 52.037 0.058 0.000 0.780 33 A CB 0.255 19.313 19.000 0.097 0.000 1.044 33 A HN 1.973 nan 8.150 nan 0.000 0.498 34 S N 0.554 116.258 115.700 0.006 0.000 2.543 34 S HA 0.414 4.884 4.470 0.001 0.000 0.274 34 S C -0.144 174.422 174.600 -0.056 0.000 1.149 34 S CA -0.004 58.178 58.200 -0.030 0.000 0.866 34 S CB 1.237 64.417 63.200 -0.034 0.000 1.111 34 S HN 0.833 nan 8.310 nan 0.000 0.457 35 D N 1.828 122.168 120.400 -0.100 0.000 2.340 35 D HA 0.194 4.834 4.640 0.001 0.000 0.220 35 D C 1.393 177.610 176.300 -0.140 0.000 1.039 35 D CA 0.942 54.869 54.000 -0.122 0.000 0.866 35 D CB -0.519 40.182 40.800 -0.164 0.000 0.913 35 D HN 1.279 nan 8.370 nan 0.000 0.523 36 G N 0.484 109.205 108.800 -0.132 0.000 2.166 36 G HA2 -0.395 3.566 3.960 0.001 0.000 0.260 36 G HA3 -0.395 3.566 3.960 0.001 0.000 0.260 36 G C 1.221 176.021 174.900 -0.166 0.000 0.986 36 G CA 1.183 46.214 45.100 -0.115 0.000 0.683 36 G HN 0.671 nan 8.290 nan 0.000 0.527 37 S N -0.858 114.654 115.700 -0.313 0.000 2.402 37 S HA 0.285 4.755 4.470 0.001 0.000 0.229 37 S C 2.589 176.954 174.600 -0.391 0.000 1.021 37 S CA 1.702 59.589 58.200 -0.521 0.000 0.974 37 S CB -0.282 62.217 63.200 -1.168 0.000 0.800 37 S HN 2.415 nan 8.310 nan 0.000 0.484 38 G N 0.806 109.454 108.800 -0.254 0.000 2.176 38 G HA2 -0.243 3.717 3.960 0.001 0.000 0.253 38 G HA3 -0.243 3.717 3.960 0.001 0.000 0.253 38 G C 0.428 175.371 174.900 0.071 0.000 0.979 38 G CA 0.535 45.610 45.100 -0.041 0.000 0.641 38 G HN 0.975 nan 8.290 nan 0.000 0.530 39 W N -0.516 120.775 121.300 -0.016 0.000 1.868 39 W HA 0.421 5.081 4.660 0.000 0.000 0.203 39 W C 0.802 177.305 176.519 -0.027 0.000 0.857 39 W CA 0.665 57.998 57.345 -0.020 0.000 0.992 39 W CB -0.743 28.708 29.460 -0.016 0.000 0.847 39 W HN 0.819 nan 8.180 nan 0.000 0.579 40 S N 1.754 117.271 115.700 -0.305 0.000 2.655 40 S HA 0.209 4.680 4.470 0.001 0.000 0.265 40 S C 1.439 175.985 174.600 -0.090 0.000 1.240 40 S CA 0.545 58.634 58.200 -0.185 0.000 0.986 40 S CB 1.659 64.498 63.200 -0.600 0.000 0.985 40 S HN 0.201 nan 8.310 nan 0.000 0.562 41 S N -0.267 115.404 115.700 -0.048 0.000 2.469 41 S HA -0.091 4.380 4.470 0.001 0.000 0.238 41 S C 0.933 175.454 174.600 -0.132 0.000 0.998 41 S CA 1.042 59.196 58.200 -0.078 0.000 0.957 41 S CB -0.702 62.468 63.200 -0.051 0.000 0.764 41 S HN 0.824 nan 8.310 nan 0.000 0.514 42 E N 0.751 120.864 120.200 -0.145 0.000 2.476 42 E HA 0.188 4.539 4.350 0.001 0.000 0.196 42 E C -0.338 176.174 176.600 -0.146 0.000 1.029 42 E CA -0.308 56.010 56.400 -0.136 0.000 0.896 42 E CB 0.020 29.653 29.700 -0.112 0.000 1.012 42 E HN 0.517 nan 8.360 nan 0.000 0.475 43 N N 1.979 120.577 118.700 -0.171 0.000 2.415 43 N HA -0.011 4.729 4.740 0.001 0.000 0.246 43 N C -0.247 175.203 175.510 -0.100 0.000 1.078 43 N CA -0.042 52.917 53.050 -0.151 0.000 0.942 43 N CB 0.152 38.535 38.487 -0.175 0.000 1.140 43 N HN -0.147 nan 8.380 nan 0.000 0.501 44 N N 3.056 121.717 118.700 -0.066 0.000 2.707 44 N HA -0.150 4.590 4.740 0.001 0.000 0.253 44 N C -1.723 173.743 175.510 -0.074 0.000 0.998 44 N CA 0.471 53.502 53.050 -0.033 0.000 0.751 44 N CB -0.076 38.401 38.487 -0.018 0.000 0.920 44 N HN 0.592 nan 8.380 nan 0.000 0.539 45 P HA -0.097 nan 4.420 nan 0.000 0.221 45 P C 1.021 178.080 177.300 -0.401 0.000 1.150 45 P CA 1.280 64.166 63.100 -0.357 0.000 0.800 45 P CB -0.207 31.150 31.700 -0.572 0.000 0.787 46 W N 0.346 121.639 121.300 -0.013 0.000 3.290 46 W HA 0.394 5.054 4.660 0.000 0.000 0.287 46 W C 1.146 177.660 176.519 -0.008 0.000 1.288 46 W CA 0.576 57.916 57.345 -0.009 0.000 1.725 46 W CB -0.097 29.357 29.460 -0.010 0.000 1.103 46 W HN 0.055 nan 8.180 nan 0.000 0.670 47 G N 0.000 108.885 108.800 0.142 0.000 5.446 47 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 47 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 47 G CA 0.000 45.153 45.100 0.088 0.000 0.502 47 G HN 0.000 nan 8.290 nan 0.000 0.925