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 3jts_1_C DATA FIRST_RESID 1 DATA SEQUENCE GSENLKSLY 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 1 G C 0.000 174.901 174.900 0.002 0.000 0.946 1 G CA 0.000 45.101 45.100 0.001 0.000 0.502 2 S N 0.056 115.758 115.700 0.002 0.000 2.601 2 S HA 0.626 5.094 4.470 -0.002 0.000 0.271 2 S C 0.097 174.698 174.600 0.001 0.000 1.305 2 S CA -0.523 57.679 58.200 0.003 0.000 1.022 2 S CB 2.157 65.359 63.200 0.004 0.000 0.940 2 S HN 0.858 nan 8.310 nan 0.000 0.525 3 E N 0.872 121.072 120.200 0.001 0.000 2.227 3 E HA 0.177 4.525 4.350 -0.002 0.000 0.282 3 E C -0.662 175.937 176.600 -0.003 0.000 1.015 3 E CA -0.648 55.751 56.400 -0.002 0.000 0.823 3 E CB 0.577 30.274 29.700 -0.005 0.000 1.081 3 E HN 0.647 nan 8.360 nan 0.000 0.396 4 N N 4.606 123.304 118.700 -0.004 0.000 2.400 4 N HA 0.036 4.774 4.740 -0.002 0.000 0.267 4 N C -0.461 175.043 175.510 -0.010 0.000 1.208 4 N CA 0.097 53.144 53.050 -0.005 0.000 0.951 4 N CB 0.243 38.727 38.487 -0.005 0.000 1.227 4 N HN 0.545 nan 8.380 nan 0.000 0.488 5 L N 4.038 125.255 121.223 -0.010 0.000 2.968 5 L HA 0.106 4.445 4.340 -0.002 0.000 0.235 5 L C 0.560 177.414 176.870 -0.027 0.000 1.323 5 L CA -0.424 54.403 54.840 -0.022 0.000 1.159 5 L CB -0.646 41.402 42.059 -0.018 0.000 1.523 5 L HN 0.441 nan 8.230 nan 0.000 0.468 6 K N 0.115 120.502 120.400 -0.021 0.000 2.367 6 K HA 0.231 4.550 4.320 -0.002 0.000 0.275 6 K C 0.046 176.627 176.600 -0.032 0.000 1.125 6 K CA 0.213 56.489 56.287 -0.019 0.000 1.133 6 K CB 0.492 32.984 32.500 -0.014 0.000 0.875 6 K HN 0.177 nan 8.250 nan 0.000 0.467 7 S N 2.936 118.616 115.700 -0.034 0.000 2.707 7 S HA 0.353 4.822 4.470 -0.002 0.000 0.270 7 S C -1.997 172.579 174.600 -0.040 0.000 1.031 7 S CA -1.013 57.156 58.200 -0.052 0.000 0.866 7 S CB 0.744 63.892 63.200 -0.086 0.000 1.114 7 S HN 0.411 nan 8.310 nan 0.000 0.465 8 L N 2.049 123.249 121.223 -0.037 0.000 2.333 8 L HA 0.625 4.963 4.340 -0.002 0.000 0.263 8 L C -0.474 176.392 176.870 -0.008 0.000 1.014 8 L CA -0.484 54.366 54.840 0.017 0.000 0.820 8 L CB 1.328 43.411 42.059 0.040 0.000 1.352 8 L HN 0.907 nan 8.230 nan 0.000 0.421 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