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 1t7f_1_B DATA FIRST_RESID 99 DATA SEQUENCE GLLWDLLT 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 99 G HA2 0.000 nan 3.960 nan 0.000 0.244 99 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 99 G C 0.000 174.987 174.900 0.144 0.000 0.946 99 G CA 0.000 45.156 45.100 0.094 0.000 0.502 100 L N -0.068 121.212 121.223 0.095 0.000 2.191 100 L HA -0.017 4.323 4.340 0.000 0.000 0.212 100 L C 2.759 179.682 176.870 0.088 0.000 1.103 100 L CA 0.802 55.691 54.840 0.082 0.000 0.769 100 L CB -0.286 41.803 42.059 0.050 0.000 0.908 100 L HN 0.473 nan 8.230 nan 0.000 0.438 101 L N -0.411 120.874 121.223 0.103 0.000 2.027 101 L HA -0.215 4.126 4.340 0.000 0.000 0.206 101 L C 2.283 179.223 176.870 0.116 0.000 1.074 101 L CA 1.678 56.572 54.840 0.090 0.000 0.745 101 L CB -0.750 41.365 42.059 0.093 0.000 0.898 101 L HN 0.356 nan 8.230 nan 0.000 0.433 102 W N 0.694 121.994 121.300 -0.000 0.000 2.338 102 W HA -0.249 4.411 4.660 -0.000 0.000 0.304 102 W C 1.694 178.213 176.519 -0.000 0.000 1.212 102 W CA 1.990 59.335 57.345 -0.000 0.000 1.264 102 W CB -0.255 29.205 29.460 -0.000 0.000 1.142 102 W HN 0.298 nan 8.180 nan 0.000 0.512 103 D N 0.757 121.243 120.400 0.144 0.000 2.144 103 D HA -0.198 4.442 4.640 0.000 0.000 0.199 103 D C 2.264 178.528 176.300 -0.060 0.000 0.984 103 D CA 1.500 55.524 54.000 0.040 0.000 0.834 103 D CB -0.796 40.063 40.800 0.098 0.000 0.955 103 D HN 0.139 nan 8.370 nan 0.000 0.465 104 L N 0.064 121.266 121.223 -0.035 0.000 2.046 104 L HA -0.133 4.208 4.340 0.000 0.000 0.208 104 L C 2.069 178.877 176.870 -0.103 0.000 1.077 104 L CA 0.812 55.622 54.840 -0.049 0.000 0.747 104 L CB -0.097 41.951 42.059 -0.019 0.000 0.896 104 L HN 0.113 nan 8.230 nan 0.000 0.432 105 L N -0.342 120.786 121.223 -0.157 0.000 2.093 105 L HA -0.066 4.274 4.340 0.000 0.000 0.208 105 L C 1.642 178.334 176.870 -0.296 0.000 1.085 105 L CA 1.733 56.442 54.840 -0.219 0.000 0.755 105 L CB -0.642 41.258 42.059 -0.263 0.000 0.904 105 L HN 0.443 nan 8.230 nan 0.000 0.435 106 T N 0.000 114.309 114.554 -0.409 0.000 3.816 106 T HA 0.000 4.350 4.350 0.000 0.000 0.228 106 T CA 0.000 61.878 62.100 -0.370 0.000 1.349 106 T CB 0.000 68.551 68.868 -0.529 0.000 0.612 106 T HN 0.000 nan 8.240 nan 0.000 0.658