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 1xy1_1_B DATA FIRST_RESID 2 DATA SEQUENCE YIQNCPLG 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 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 2 Y C 0.000 175.900 175.900 -0.000 0.000 1.272 2 Y CA 0.000 58.100 58.100 -0.000 0.000 1.940 2 Y CB 0.000 38.460 38.460 -0.000 0.000 1.050 3 I N 3.262 123.932 120.570 0.166 0.000 2.598 3 I HA -0.214 3.993 4.170 0.061 0.000 0.284 3 I C -0.022 176.142 176.117 0.079 0.000 1.140 3 I CA 1.948 63.301 61.300 0.088 0.000 1.420 3 I CB -0.045 37.994 38.000 0.065 0.000 1.387 3 I HN 0.237 8.568 8.210 0.203 0.000 0.553 4 Q N 3.722 123.555 119.800 0.055 0.000 2.480 4 Q HA -0.296 4.065 4.340 0.035 0.000 0.265 4 Q C -1.178 174.855 176.000 0.055 0.000 1.072 4 Q CA 1.133 56.962 55.803 0.043 0.000 1.018 4 Q CB -1.964 26.792 28.738 0.030 0.000 1.433 4 Q HN 0.469 8.765 8.270 0.043 0.000 0.513 5 N N -2.232 116.521 118.700 0.088 0.000 2.732 5 N HA 0.037 4.819 4.740 0.070 0.000 0.230 5 N C -2.296 173.287 175.510 0.121 0.000 1.487 5 N CA 1.122 54.234 53.050 0.103 0.000 0.765 5 N CB 1.429 39.989 38.487 0.122 0.000 1.384 5 N HN 0.179 8.460 8.380 0.102 0.160 0.530 6 C N 3.022 122.357 119.300 0.058 0.000 2.437 6 C HA 0.480 4.949 4.460 0.014 0.000 0.307 6 C C -0.506 174.492 174.990 0.014 0.000 1.093 6 C CA -3.314 55.716 59.018 0.021 0.000 1.463 6 C CB -0.093 27.643 27.740 -0.006 0.000 1.926 6 C HN 0.209 8.466 8.230 0.045 0.000 0.420 7 P HA -0.008 4.420 4.420 0.015 0.000 0.233 7 P C -0.304 176.998 177.300 0.003 0.000 1.167 7 P CA 1.087 64.196 63.100 0.014 0.000 0.770 7 P CB 0.114 31.825 31.700 0.019 0.000 0.837 8 L N -1.955 119.265 121.223 -0.006 0.000 2.179 8 L HA -0.080 4.256 4.340 -0.007 0.000 0.208 8 L C 0.889 177.754 176.870 -0.009 0.000 1.096 8 L CA 0.329 55.163 54.840 -0.010 0.000 0.779 8 L CB 0.239 42.286 42.059 -0.020 0.000 0.922 8 L HN -0.185 7.991 8.230 -0.011 0.047 0.443 9 G N 0.000 108.795 108.800 -0.009 0.000 5.446 9 G HA2 0.000 nan 3.960 nan 0.000 0.244 9 G HA3 0.000 3.954 3.960 -0.010 0.000 0.244 9 G CA 0.000 45.096 45.100 -0.007 0.000 0.502 9 G HN 0.000 8.285 8.290 -0.009 0.000 0.925