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 2jqs_1_A DATA FIRST_RESID 1 DATA SEQUENCE DRLYSFGL 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 D HA 0.000 4.665 4.640 0.042 0.000 0.175 1 D C 0.000 176.326 176.300 0.044 0.000 2.045 1 D CA 0.000 54.034 54.000 0.057 0.000 0.868 1 D CB 0.000 40.869 40.800 0.114 0.000 0.688 2 R N -0.013 120.517 120.500 0.050 0.000 2.049 2 R HA 0.067 4.387 4.340 -0.033 0.000 0.202 2 R C 1.103 177.275 176.300 -0.214 0.000 1.306 2 R CA 1.019 57.091 56.100 -0.048 0.000 1.107 2 R CB 0.202 30.481 30.300 -0.036 0.000 0.996 2 R HN 0.162 8.527 8.270 0.158 0.000 0.469 3 L N -1.225 119.768 121.223 -0.384 0.000 2.179 3 L HA -0.027 3.922 4.340 -0.651 0.000 0.208 3 L C 1.731 177.585 176.870 -1.694 0.000 1.096 3 L CA 2.650 56.972 54.840 -0.864 0.000 0.779 3 L CB -1.256 40.292 42.059 -0.852 0.000 0.922 3 L HN -0.255 7.827 8.230 -0.247 0.000 0.443 4 Y N -1.915 117.884 120.300 -0.835 0.000 2.511 4 Y HA 0.059 3.950 4.550 -1.099 0.000 0.279 4 Y C 1.842 177.603 175.900 -0.232 0.000 1.157 4 Y CA 0.787 58.493 58.100 -0.656 0.000 1.300 4 Y CB -1.451 36.891 38.460 -0.197 0.000 1.052 4 Y HN -0.217 7.917 8.280 -0.243 0.000 0.529 5 S N 0.834 116.471 115.700 -0.104 0.000 2.603 5 S HA -0.095 4.452 4.470 0.128 0.000 0.220 5 S C 0.088 174.812 174.600 0.207 0.000 0.967 5 S CA 1.081 59.325 58.200 0.075 0.000 0.920 5 S CB -1.043 62.175 63.200 0.030 0.000 0.773 5 S HN 0.011 7.980 8.310 -0.246 0.193 0.529 6 F N -0.166 119.799 119.950 0.025 0.000 2.725 6 F HA 0.408 4.938 4.527 0.005 0.000 0.303 6 F C 1.053 176.860 175.800 0.012 0.000 1.167 6 F CA -3.156 54.847 58.000 0.005 0.000 1.403 6 F CB -1.805 37.183 39.000 -0.021 0.000 1.077 6 F HN -0.704 7.475 8.300 -0.079 0.074 0.537 7 G N 1.066 110.139 108.800 0.455 0.000 3.718 7 G HA2 -0.523 3.546 3.960 0.182 0.000 0.224 7 G HA3 -0.523 3.488 3.960 0.085 0.000 0.224 7 G C -0.341 174.571 174.900 0.019 0.000 1.328 7 G CA 1.560 46.768 45.100 0.180 0.000 0.974 7 G HN -0.401 8.072 8.290 0.486 0.109 0.579 8 L N 0.000 120.999 121.223 -0.373 0.000 2.949 8 L HA 0.000 4.161 4.340 -0.299 0.000 0.249 8 L CA 0.000 54.459 54.840 -0.635 0.000 0.813 8 L CB 0.000 41.704 42.059 -0.592 0.000 0.961 8 L HN 0.000 7.907 8.230 -0.402 0.082 0.502