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 1cg9_1_C DATA FIRST_RESID 1 DATA SEQUENCE LPPLDITPY 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.872 176.870 0.003 0.000 1.165 1 L CA 0.000 54.842 54.840 0.003 0.000 0.813 1 L CB 0.000 42.060 42.059 0.002 0.000 0.961 2 P HA 0.687 nan 4.420 nan 0.000 0.281 2 P C -2.685 174.617 177.300 0.004 0.000 1.264 2 P CA -0.877 62.227 63.100 0.006 0.000 0.824 2 P CB 0.511 32.216 31.700 0.008 0.000 1.092 3 P HA 0.356 nan 4.420 nan 0.000 0.297 3 P C -1.071 176.231 177.300 0.003 0.000 1.303 3 P CA -0.449 62.652 63.100 0.001 0.000 0.753 3 P CB 0.516 32.215 31.700 -0.001 0.000 1.281 4 L N 0.109 121.332 121.223 0.000 0.000 2.319 4 L HA 0.332 4.672 4.340 0.000 0.000 0.281 4 L C -0.415 176.455 176.870 0.001 0.000 1.005 4 L CA -0.274 54.568 54.840 0.003 0.000 0.828 4 L CB 0.818 42.878 42.059 0.001 0.000 1.227 4 L HN 0.103 nan 8.230 nan 0.000 0.415 5 D N 3.361 123.766 120.400 0.008 0.000 2.551 5 D HA 0.215 4.855 4.640 0.000 0.000 0.223 5 D C 1.224 177.529 176.300 0.008 0.000 1.144 5 D CA 0.241 54.246 54.000 0.008 0.000 1.025 5 D CB 0.397 41.217 40.800 0.033 0.000 1.085 5 D HN 0.464 nan 8.370 nan 0.000 0.506 6 I N -0.185 120.383 120.570 -0.003 0.000 2.286 6 I HA -0.115 4.055 4.170 0.000 0.000 0.245 6 I C 0.790 176.906 176.117 -0.003 0.000 1.104 6 I CA 0.878 62.177 61.300 -0.002 0.000 1.397 6 I CB -0.026 37.970 38.000 -0.007 0.000 1.072 6 I HN 0.110 nan 8.210 nan 0.000 0.417 7 T N 2.946 117.489 114.554 -0.017 0.000 2.744 7 T HA 0.391 4.741 4.350 0.000 0.000 0.291 7 T C -1.989 172.696 174.700 -0.025 0.000 0.957 7 T CA -0.948 61.138 62.100 -0.024 0.000 1.002 7 T CB 1.167 70.008 68.868 -0.046 0.000 0.919 7 T HN -0.022 nan 8.240 nan 0.000 0.468 8 P HA 0.325 nan 4.420 nan 0.000 0.275 8 P C -0.323 177.024 177.300 0.078 0.000 1.266 8 P CA -0.691 62.464 63.100 0.093 0.000 0.793 8 P CB 0.428 32.185 31.700 0.095 0.000 1.074 9 Y N 0.000 120.300 120.300 -0.000 0.000 2.660 9 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 9 Y CA 0.000 58.100 58.100 -0.000 0.000 1.940 9 Y CB 0.000 38.460 38.460 -0.000 0.000 1.050 9 Y HN 0.000 nan 8.280 nan 0.000 0.758