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 3eyf_1_E DATA FIRST_RESID 2 DATA SEQUENCE TIYNTTLKY 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.544 174.700 -0.259 0.000 1.109 2 T CA 0.000 61.972 62.100 -0.214 0.000 1.349 2 T CB 0.000 68.755 68.868 -0.188 0.000 0.612 3 I N 4.939 125.229 120.570 -0.467 0.000 2.735 3 I HA 0.352 4.520 4.170 -0.002 0.000 0.287 3 I C -1.856 173.982 176.117 -0.464 0.000 1.452 3 I CA -0.607 60.497 61.300 -0.328 0.000 1.061 3 I CB 1.522 39.437 38.000 -0.141 0.000 1.383 3 I HN 0.791 nan 8.210 nan 0.000 0.425 4 Y N 5.123 125.427 120.300 0.007 0.000 2.403 4 Y HA 0.403 4.952 4.550 -0.002 0.000 0.323 4 Y C 0.798 176.701 175.900 0.006 0.000 1.226 4 Y CA -0.464 57.640 58.100 0.007 0.000 1.235 4 Y CB 0.615 39.080 38.460 0.008 0.000 1.248 4 Y HN 0.497 nan 8.280 nan 0.000 0.489 5 N N 0.324 119.117 118.700 0.156 0.000 2.479 5 N HA 0.068 4.807 4.740 -0.002 0.000 0.257 5 N C -0.183 175.379 175.510 0.087 0.000 1.232 5 N CA -0.225 52.877 53.050 0.087 0.000 0.920 5 N CB 0.440 38.966 38.487 0.066 0.000 1.105 5 N HN 0.644 nan 8.380 nan 0.000 0.444 6 T N -2.474 112.113 114.554 0.055 0.000 2.869 6 T HA 0.320 4.668 4.350 -0.002 0.000 0.295 6 T C 1.058 175.782 174.700 0.039 0.000 0.987 6 T CA -0.199 61.929 62.100 0.048 0.000 1.109 6 T CB 0.663 69.549 68.868 0.031 0.000 0.932 6 T HN 0.612 nan 8.240 nan 0.000 0.518 7 T N 1.336 115.915 114.554 0.042 0.000 2.954 7 T HA 0.381 4.730 4.350 -0.002 0.000 0.252 7 T C 0.031 174.753 174.700 0.036 0.000 0.983 7 T CA -0.346 61.774 62.100 0.034 0.000 0.941 7 T CB 0.065 68.951 68.868 0.030 0.000 1.141 7 T HN 0.482 nan 8.240 nan 0.000 0.500 8 L N 0.541 121.794 121.223 0.049 0.000 2.445 8 L HA 0.683 5.022 4.340 -0.002 0.000 0.262 8 L C -1.490 175.435 176.870 0.091 0.000 0.974 8 L CA -0.512 54.368 54.840 0.065 0.000 0.822 8 L CB 2.433 44.534 42.059 0.069 0.000 1.339 8 L HN -0.001 nan 8.230 nan 0.000 0.409 9 K N 2.241 122.693 120.400 0.088 0.000 2.443 9 K HA 0.673 4.992 4.320 -0.002 0.000 0.251 9 K C -1.805 174.881 176.600 0.142 0.000 0.972 9 K CA -0.727 55.589 56.287 0.048 0.000 0.833 9 K CB 2.833 35.316 32.500 -0.028 0.000 1.317 9 K HN 0.538 nan 8.250 nan 0.000 0.441 10 Y N 0.000 120.303 120.300 0.005 0.000 2.660 10 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 10 Y CA 0.000 58.102 58.100 0.004 0.000 1.940 10 Y CB 0.000 38.462 38.460 0.004 0.000 1.050 10 Y HN 0.000 nan 8.280 nan 0.000 0.758