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 1lhe_1_I DATA FIRST_RESID 54 DATA SEQUENCE GDFEEIP 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 54 G HA2 0.000 nan 3.960 nan 0.000 0.244 54 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 54 G C 0.000 175.018 174.900 0.196 0.000 0.946 54 G CA 0.000 45.237 45.100 0.228 0.000 0.502 55 D N 0.118 120.628 120.400 0.184 0.000 2.309 55 D HA 0.080 4.721 4.640 0.001 0.000 0.212 55 D C 0.544 176.745 176.300 -0.164 0.000 0.968 55 D CA 0.078 54.040 54.000 -0.063 0.000 0.882 55 D CB -0.220 40.473 40.800 -0.177 0.000 0.918 55 D HN 0.065 nan 8.370 nan 0.000 0.503 56 F N 1.315 121.265 119.950 -0.000 0.000 2.518 56 F HA 0.116 4.643 4.527 -0.000 0.000 0.359 56 F C 1.214 177.014 175.800 -0.000 0.000 1.118 56 F CA -0.102 57.898 58.000 -0.000 0.000 1.287 56 F CB 0.275 39.275 39.000 -0.000 0.000 1.132 56 F HN -0.170 nan 8.300 nan 0.000 0.587 57 E N 2.767 123.056 120.200 0.148 0.000 2.259 57 E HA 0.055 4.405 4.350 0.001 0.000 0.281 57 E C -0.371 176.294 176.600 0.109 0.000 1.027 57 E CA -0.855 55.598 56.400 0.088 0.000 0.838 57 E CB 0.608 30.336 29.700 0.047 0.000 1.066 57 E HN 0.397 nan 8.360 nan 0.000 0.401 58 E N 3.092 123.337 120.200 0.074 0.000 2.481 58 E HA -0.025 4.325 4.350 0.001 0.000 0.263 58 E C 0.127 176.756 176.600 0.049 0.000 0.992 58 E CA 0.392 56.826 56.400 0.056 0.000 0.938 58 E CB 0.294 30.016 29.700 0.037 0.000 0.933 58 E HN 0.466 nan 8.360 nan 0.000 0.453 59 I N 0.409 121.002 120.570 0.038 0.000 2.392 59 I HA 0.420 4.591 4.170 0.001 0.000 0.295 59 I C -1.592 174.536 176.117 0.018 0.000 0.985 59 I CA -2.027 59.290 61.300 0.029 0.000 1.221 59 I CB 0.439 38.453 38.000 0.024 0.000 1.366 59 I HN 0.223 nan 8.210 nan 0.000 0.467 60 P HA 0.000 nan 4.420 nan 0.000 0.216 60 P CA 0.000 63.107 63.100 0.011 0.000 0.800 60 P CB 0.000 31.706 31.700 0.010 0.000 0.726