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 1ff1_1_B DATA FIRST_RESID 107 DATA SEQUENCE STNPFL 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 107 S HA 0.000 4.455 4.470 -0.025 0.000 0.327 107 S C 0.000 174.591 174.600 -0.015 0.000 1.055 107 S CA 0.000 58.189 58.200 -0.018 0.000 1.107 107 S CB 0.000 63.190 63.200 -0.016 0.000 0.593 108 T N 2.717 117.260 114.554 -0.019 0.000 3.470 108 T HA -0.073 4.270 4.350 -0.012 0.000 0.279 108 T C -0.796 173.898 174.700 -0.010 0.000 0.871 108 T CA 1.124 63.217 62.100 -0.011 0.000 0.841 108 T CB 0.126 68.994 68.868 -0.000 0.000 1.175 108 T HN -0.289 7.935 8.240 -0.027 0.000 0.765 109 N N 2.513 121.205 118.700 -0.014 0.000 2.399 109 N HA 0.381 5.131 4.740 0.016 0.000 0.280 109 N C -1.541 173.916 175.510 -0.089 0.000 1.008 109 N CA -2.097 50.951 53.050 -0.003 0.000 0.894 109 N CB 1.838 40.352 38.487 0.046 0.000 1.273 109 N HN -0.156 8.214 8.380 -0.016 0.000 0.486 110 P HA 0.257 4.476 4.420 -0.334 0.000 0.249 110 P C -1.269 175.555 177.300 -0.795 0.000 1.241 110 P CA 0.734 63.521 63.100 -0.522 0.000 0.781 110 P CB -0.080 31.200 31.700 -0.700 0.000 1.088 111 F N -3.133 116.817 119.950 -0.000 0.000 2.791 111 F HA 0.172 4.699 4.527 -0.000 0.000 0.316 111 F C -0.899 174.901 175.800 -0.000 0.000 1.134 111 F CA -0.558 57.442 58.000 -0.000 0.000 1.222 111 F CB 0.826 39.826 39.000 -0.000 0.000 1.034 111 F HN 0.544 9.174 8.300 -0.019 -0.342 0.516 112 L N 0.000 121.281 121.223 0.096 0.000 2.949 112 L HA 0.000 4.390 4.340 0.083 0.000 0.249 112 L CA 0.000 54.880 54.840 0.067 0.000 0.813 112 L CB 0.000 42.091 42.059 0.054 0.000 0.961 112 L HN 0.000 8.244 8.230 0.024 0.000 0.502