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 1w72_1_C DATA FIRST_RESID 1 DATA SEQUENCE EADPTGHSY 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.596 176.600 -0.006 0.000 1.382 1 E CA 0.000 56.397 56.400 -0.005 0.000 0.976 1 E CB 0.000 29.697 29.700 -0.005 0.000 0.812 2 A N 1.663 124.477 122.820 -0.009 0.000 2.246 2 A HA 0.395 4.715 4.320 -0.000 0.000 0.291 2 A C -0.307 177.268 177.584 -0.015 0.000 1.103 2 A CA -0.310 51.720 52.037 -0.011 0.000 0.844 2 A CB 0.574 19.566 19.000 -0.013 0.000 1.136 2 A HN 0.555 nan 8.150 nan 0.000 0.500 3 D N 0.332 120.720 120.400 -0.019 0.000 2.316 3 D HA 0.326 4.966 4.640 -0.000 0.000 0.245 3 D C -1.241 175.035 176.300 -0.041 0.000 1.171 3 D CA -1.423 52.562 54.000 -0.026 0.000 0.856 3 D CB 1.023 41.809 40.800 -0.024 0.000 1.090 3 D HN 0.265 nan 8.370 nan 0.000 0.476 4 P HA 0.020 nan 4.420 nan 0.000 0.241 4 P C 0.031 177.283 177.300 -0.081 0.000 1.191 4 P CA -0.021 63.048 63.100 -0.051 0.000 0.771 4 P CB 0.288 31.965 31.700 -0.038 0.000 0.929 5 T N 0.954 115.441 114.554 -0.112 0.000 2.749 5 T HA 0.467 4.817 4.350 -0.000 0.000 0.295 5 T C 0.505 175.040 174.700 -0.275 0.000 0.936 5 T CA -0.097 61.880 62.100 -0.206 0.000 1.060 5 T CB 1.028 69.754 68.868 -0.238 0.000 0.904 5 T HN 0.055 nan 8.240 nan 0.000 0.500 6 G N 2.607 111.235 108.800 -0.287 0.000 2.417 6 G HA2 0.556 4.516 3.960 -0.000 0.000 0.320 6 G HA3 0.556 4.516 3.960 -0.000 0.000 0.320 6 G C -1.196 173.553 174.900 -0.251 0.000 1.204 6 G CA -0.459 44.507 45.100 -0.225 0.000 0.923 6 G HN 0.817 nan 8.290 nan 0.000 0.466 7 H N 0.929 119.977 119.070 -0.037 0.000 2.589 7 H HA 0.435 4.991 4.556 -0.000 0.000 0.351 7 H C 0.040 175.329 175.328 -0.066 0.000 1.074 7 H CA -0.588 55.447 56.048 -0.022 0.000 1.203 7 H CB 2.088 31.862 29.762 0.020 0.000 1.558 7 H HN 0.563 nan 8.280 nan 0.000 0.522 8 S N 2.737 118.490 115.700 0.089 0.000 2.572 8 S HA 0.111 4.581 4.470 -0.000 0.000 0.279 8 S C -0.087 174.572 174.600 0.098 0.000 1.341 8 S CA -0.433 57.766 58.200 -0.002 0.000 1.043 8 S CB 0.359 63.572 63.200 0.022 0.000 0.887 8 S HN 0.442 nan 8.310 nan 0.000 0.516 9 Y N 0.000 120.321 120.300 0.035 0.000 2.660 9 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 9 Y CA 0.000 58.112 58.100 0.020 0.000 1.940 9 Y CB 0.000 38.470 38.460 0.017 0.000 1.050 9 Y HN 0.000 nan 8.280 nan 0.000 0.758