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 1iht_1_I DATA FIRST_RESID 2 DATA SEQUENCE PRXXXDFEPI PL 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.302 177.300 0.004 0.000 1.155 2 P CA 0.000 63.102 63.100 0.002 0.000 0.800 2 P CB 0.000 31.701 31.700 0.002 0.000 0.726 8 F N 1.911 121.861 119.950 -0.000 0.000 2.396 8 F HA 0.324 4.851 4.527 -0.000 0.000 0.343 8 F C 1.301 177.101 175.800 -0.000 0.000 1.104 8 F CA -0.514 57.486 58.000 -0.000 0.000 1.161 8 F CB 1.223 40.223 39.000 -0.000 0.000 1.146 8 F HN -0.122 nan 8.300 nan 0.000 0.522 9 E N 5.443 125.724 120.200 0.136 0.000 2.338 9 E HA 0.152 4.502 4.350 -0.000 0.000 0.272 9 E C -2.172 174.488 176.600 0.100 0.000 1.029 9 E CA -1.855 54.595 56.400 0.084 0.000 0.872 9 E CB 0.594 30.323 29.700 0.048 0.000 1.015 9 E HN 0.263 nan 8.360 nan 0.000 0.417 10 P HA 0.056 nan 4.420 nan 0.000 0.268 10 P C -0.252 177.073 177.300 0.042 0.000 1.204 10 P CA 0.183 63.315 63.100 0.053 0.000 0.768 10 P CB 0.349 32.071 31.700 0.036 0.000 0.842 11 I N 1.157 121.747 120.570 0.034 0.000 2.577 11 I HA 0.544 4.714 4.170 -0.000 0.000 0.305 11 I C -1.935 174.191 176.117 0.014 0.000 0.986 11 I CA -2.886 58.428 61.300 0.024 0.000 1.189 11 I CB 0.976 38.987 38.000 0.020 0.000 1.355 11 I HN 0.176 nan 8.210 nan 0.000 0.476 12 P HA 0.503 nan 4.420 nan 0.000 0.270 12 P C -0.418 176.883 177.300 0.003 0.000 1.242 12 P CA 0.013 63.117 63.100 0.007 0.000 0.768 12 P CB 0.904 32.608 31.700 0.007 0.000 0.820 13 L N 0.000 121.223 121.223 0.000 0.000 2.949 13 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 13 L CA 0.000 nan 54.840 nan 0.000 0.813 13 L CB 0.000 nan 42.059 nan 0.000 0.961 13 L HN 0.000 nan 8.230 nan 0.000 0.502