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 2ho2_1_B DATA FIRST_RESID 1 DATA SEQUENCE PPPPPPPPPL 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 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 1 P C 0.000 177.300 177.300 -0.000 0.000 1.155 1 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 1 P CB 0.000 31.700 31.700 -0.000 0.000 0.726 2 P HA 0.369 4.789 4.420 -0.000 0.000 0.269 2 P C -2.257 175.043 177.300 -0.000 0.000 1.209 2 P CA -0.645 62.455 63.100 -0.000 0.000 0.776 2 P CB -0.582 31.118 31.700 -0.000 0.000 0.876 3 P HA 0.260 4.680 4.420 -0.000 0.000 0.274 3 P C -2.425 174.875 177.300 -0.000 0.000 1.246 3 P CA -1.067 62.033 63.100 -0.000 0.000 0.795 3 P CB -0.745 30.955 31.700 -0.000 0.000 1.006 4 P HA 0.207 4.627 4.420 -0.000 0.000 0.268 4 P C -2.195 175.105 177.300 -0.000 0.000 1.208 4 P CA -0.631 62.469 63.100 -0.000 0.000 0.777 4 P CB -1.351 30.349 31.700 -0.000 0.000 0.875 5 P HA 0.086 4.506 4.420 -0.000 0.000 0.269 5 P C -2.217 175.083 177.300 -0.000 0.000 1.211 5 P CA -0.541 62.559 63.100 -0.000 0.000 0.781 5 P CB -1.130 30.570 31.700 -0.000 0.000 0.877 6 P HA 0.164 4.584 4.420 -0.000 0.000 0.270 6 P C -2.202 175.098 177.300 -0.000 0.000 1.223 6 P CA -0.942 62.158 63.100 -0.000 0.000 0.785 6 P CB -1.040 30.660 31.700 -0.000 0.000 0.923 7 P HA 0.259 4.679 4.420 -0.000 0.000 0.274 7 P C -2.310 174.990 177.300 -0.000 0.000 1.246 7 P CA -1.025 62.075 63.100 -0.000 0.000 0.795 7 P CB -0.856 30.844 31.700 -0.000 0.000 1.006 8 P HA 0.392 4.812 4.420 -0.000 0.000 0.278 8 P C -2.426 174.874 177.300 -0.000 0.000 1.266 8 P CA -1.395 61.705 63.100 -0.000 0.000 0.807 8 P CB -1.149 30.551 31.700 -0.000 0.000 1.094 9 P HA 0.150 4.570 4.420 -0.000 0.000 0.271 9 P C -1.061 176.239 177.300 -0.000 0.000 1.233 9 P CA -0.163 62.937 63.100 -0.000 0.000 0.789 9 P CB 0.395 32.095 31.700 -0.000 0.000 0.951 10 L N 0.000 121.223 121.223 -0.000 0.000 2.949 10 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 10 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 10 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 10 L HN 0.000 8.230 8.230 -0.000 0.000 0.502