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 3lv3_1_C DATA FIRST_RESID 1 DATA SEQUENCE SRRWRRWNR 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.630 174.600 0.050 0.000 1.055 1 S CA 0.000 58.225 58.200 0.042 0.000 1.107 1 S CB 0.000 63.226 63.200 0.043 0.000 0.593 2 R N 1.824 122.358 120.500 0.056 0.000 2.615 2 R HA 0.382 4.722 4.340 -0.000 0.000 0.270 2 R C 0.522 176.869 176.300 0.078 0.000 1.081 2 R CA -0.654 55.477 56.100 0.052 0.000 1.154 2 R CB 0.472 30.791 30.300 0.031 0.000 1.063 2 R HN 0.604 nan 8.270 nan 0.000 0.519 3 R N 1.800 122.339 120.500 0.065 0.000 2.401 3 R HA -0.089 4.251 4.340 -0.000 0.000 0.299 3 R C 0.702 177.040 176.300 0.064 0.000 1.064 3 R CA -0.050 56.101 56.100 0.084 0.000 1.000 3 R CB 0.422 30.771 30.300 0.081 0.000 0.973 3 R HN 0.733 nan 8.270 nan 0.000 0.438 4 W N 5.713 126.976 121.300 -0.062 0.000 2.407 4 W HA -0.063 4.597 4.660 -0.000 0.000 0.305 4 W C 0.016 176.421 176.519 -0.191 0.000 1.196 4 W CA 0.947 58.232 57.345 -0.099 0.000 1.311 4 W CB 0.159 29.572 29.460 -0.078 0.000 1.135 4 W HN 0.503 nan 8.180 nan 0.000 0.514 5 R N 1.377 121.807 120.500 -0.117 0.000 2.543 5 R HA 0.204 4.543 4.340 -0.000 0.000 0.277 5 R C -0.365 175.375 176.300 -0.934 0.000 1.074 5 R CA 0.089 55.896 56.100 -0.489 0.000 1.076 5 R CB 1.047 31.093 30.300 -0.424 0.000 0.993 5 R HN -0.093 nan 8.270 nan 0.000 0.459 6 R N 1.822 121.690 120.500 -1.054 0.000 2.744 6 R HA 0.422 4.762 4.340 -0.000 0.000 0.279 6 R C -1.564 174.221 176.300 -0.858 0.000 0.977 6 R CA -0.490 55.110 56.100 -0.833 0.000 0.906 6 R CB 1.589 31.622 30.300 -0.446 0.000 1.197 6 R HN 0.539 nan 8.270 nan 0.000 0.463 7 W N 2.068 123.348 121.300 -0.035 0.000 2.957 7 W HA 0.340 5.000 4.660 -0.000 0.000 0.336 7 W C -0.687 175.818 176.519 -0.023 0.000 1.087 7 W CA -0.965 56.367 57.345 -0.021 0.000 1.235 7 W CB 1.405 30.859 29.460 -0.010 0.000 1.399 7 W HN 0.567 nan 8.180 nan 0.000 0.480 8 N N 1.825 120.630 118.700 0.174 0.000 2.479 8 N HA 0.152 4.892 4.740 -0.000 0.000 0.257 8 N C 0.537 176.110 175.510 0.104 0.000 1.232 8 N CA 0.088 53.199 53.050 0.101 0.000 0.920 8 N CB 1.041 39.565 38.487 0.061 0.000 1.105 8 N HN 0.132 nan 8.380 nan 0.000 0.444 9 R N 0.000 120.540 120.500 0.067 0.000 2.786 9 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 9 R CA 0.000 56.127 56.100 0.045 0.000 0.921 9 R CB 0.000 30.319 30.300 0.032 0.000 0.687 9 R HN 0.000 nan 8.270 nan 0.000 0.535