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 3cxd_1_P DATA FIRST_RESID 42 DATA SEQUENCE TWLNPDPSQ 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 42 T HA 0.000 nan 4.350 nan 0.000 0.228 42 T C 0.000 174.782 174.700 0.137 0.000 1.109 42 T CA 0.000 62.161 62.100 0.101 0.000 1.349 42 T CB 0.000 68.922 68.868 0.090 0.000 0.612 43 W N 1.558 122.858 121.300 -0.000 0.000 2.388 43 W HA -0.008 4.652 4.660 -0.000 0.000 0.294 43 W C 1.038 177.557 176.519 -0.000 0.000 1.212 43 W CA 0.883 58.228 57.345 -0.000 0.000 1.271 43 W CB -0.103 29.357 29.460 -0.000 0.000 1.126 43 W HN 0.551 nan 8.180 nan 0.000 0.535 44 L N 1.287 122.599 121.223 0.149 0.000 2.492 44 L HA 0.015 4.355 4.340 0.000 0.000 0.223 44 L C 0.948 177.804 176.870 -0.023 0.000 1.132 44 L CA 0.725 55.596 54.840 0.051 0.000 0.850 44 L CB -1.315 40.813 42.059 0.114 0.000 0.966 44 L HN -0.138 nan 8.230 nan 0.000 0.454 45 N N 0.557 119.244 118.700 -0.021 0.000 2.452 45 N HA 0.001 4.741 4.740 0.000 0.000 0.266 45 N C -1.648 173.814 175.510 -0.080 0.000 1.175 45 N CA -0.994 52.035 53.050 -0.035 0.000 0.945 45 N CB 1.517 39.995 38.487 -0.015 0.000 1.063 45 N HN -0.066 nan 8.380 nan 0.000 0.472 46 P HA -0.095 nan 4.420 nan 0.000 0.216 46 P C -0.355 176.892 177.300 -0.087 0.000 1.154 46 P CA 1.467 64.516 63.100 -0.085 0.000 0.865 46 P CB 0.279 31.945 31.700 -0.056 0.000 0.789 47 D N -1.552 118.810 120.400 -0.063 0.000 2.586 47 D HA 0.163 4.803 4.640 0.000 0.000 0.254 47 D C -2.673 173.604 176.300 -0.039 0.000 1.248 47 D CA -2.001 51.967 54.000 -0.055 0.000 0.843 47 D CB 0.381 41.155 40.800 -0.043 0.000 1.332 47 D HN -0.011 nan 8.370 nan 0.000 0.523 48 P HA 0.209 nan 4.420 nan 0.000 0.274 48 P C 0.371 177.663 177.300 -0.013 0.000 1.231 48 P CA -0.357 62.732 63.100 -0.019 0.000 0.790 48 P CB 1.659 33.351 31.700 -0.012 0.000 0.951 49 S N 0.012 115.709 115.700 -0.005 0.000 2.556 49 S HA 0.005 4.475 4.470 0.000 0.000 0.216 49 S C 0.285 174.886 174.600 0.002 0.000 0.970 49 S CA -0.058 58.140 58.200 -0.003 0.000 0.912 49 S CB -0.300 62.899 63.200 -0.002 0.000 0.790 49 S HN 0.471 nan 8.310 nan 0.000 0.504 50 Q N 0.000 119.804 119.800 0.007 0.000 2.315 50 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 50 Q CA 0.000 55.810 55.803 0.012 0.000 1.022 50 Q CB 0.000 28.745 28.738 0.011 0.000 1.108 50 Q HN 0.000 nan 8.270 nan 0.000 0.481