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 2df6_1_D DATA FIRST_RESID 180 DATA SEQUENCE PPVIAPRPEH TK 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 180 P HA 0.000 nan 4.420 nan 0.000 0.216 180 P C 0.000 177.300 177.300 -0.001 0.000 1.155 180 P CA 0.000 63.099 63.100 -0.001 0.000 0.800 180 P CB 0.000 31.699 31.700 -0.001 0.000 0.726 181 P HA 0.162 nan 4.420 nan 0.000 0.266 181 P C -0.160 177.139 177.300 -0.000 0.000 1.195 181 P CA -0.048 63.052 63.100 -0.000 0.000 0.768 181 P CB 0.266 31.966 31.700 -0.000 0.000 0.838 182 V N 4.385 124.299 119.914 0.000 0.000 2.493 182 V HA -0.035 4.085 4.120 0.000 0.000 0.292 182 V C 1.034 177.127 176.094 -0.000 0.000 1.016 182 V CA 0.257 62.557 62.300 -0.000 0.000 1.097 182 V CB -0.424 31.399 31.823 0.001 0.000 0.947 182 V HN 0.379 nan 8.190 nan 0.000 0.479 183 I N 4.985 125.554 120.570 -0.001 0.000 2.325 183 I HA 0.454 4.624 4.170 0.000 0.000 0.291 183 I C 0.859 176.975 176.117 -0.002 0.000 1.019 183 I CA -0.122 61.177 61.300 -0.003 0.000 1.302 183 I CB 1.228 39.226 38.000 -0.004 0.000 1.401 183 I HN 0.710 nan 8.210 nan 0.000 0.485 184 A N 8.256 131.075 122.820 -0.002 0.000 2.425 184 A HA 0.477 4.797 4.320 0.000 0.000 0.242 184 A C -2.211 175.371 177.584 -0.003 0.000 1.077 184 A CA -0.918 51.118 52.037 -0.000 0.000 0.781 184 A CB -0.492 18.510 19.000 0.003 0.000 1.020 184 A HN 0.490 nan 8.150 nan 0.000 0.494 185 P HA 0.164 nan 4.420 nan 0.000 0.269 185 P C -0.340 176.953 177.300 -0.011 0.000 1.209 185 P CA -0.259 62.838 63.100 -0.004 0.000 0.776 185 P CB 0.368 32.068 31.700 0.001 0.000 0.876 186 R N 3.371 123.858 120.500 -0.020 0.000 2.446 186 R HA 0.146 4.486 4.340 0.000 0.000 0.314 186 R C -2.136 174.137 176.300 -0.044 0.000 1.003 186 R CA -1.283 54.792 56.100 -0.041 0.000 1.018 186 R CB -0.715 29.559 30.300 -0.044 0.000 0.945 186 R HN 0.389 nan 8.270 nan 0.000 0.419 187 P HA -0.014 nan 4.420 nan 0.000 0.268 187 P C 0.623 177.881 177.300 -0.070 0.000 1.205 187 P CA -0.059 63.023 63.100 -0.032 0.000 0.771 187 P CB 0.693 32.379 31.700 -0.023 0.000 0.858 188 E N 2.794 123.014 120.200 0.033 0.000 2.097 188 E HA -0.293 4.057 4.350 0.000 0.000 0.196 188 E C 1.651 178.266 176.600 0.024 0.000 1.000 188 E CA 1.841 58.260 56.400 0.032 0.000 0.804 188 E CB -0.620 29.118 29.700 0.064 0.000 0.740 188 E HN 0.581 nan 8.360 nan 0.000 0.454 189 H N -0.936 118.134 119.070 -0.000 0.000 2.521 189 H HA -0.008 4.548 4.556 -0.000 0.000 0.286 189 H C 1.579 176.907 175.328 -0.000 0.000 1.034 189 H CA 1.693 57.741 56.048 -0.000 0.000 1.278 189 H CB -0.911 28.851 29.762 -0.000 0.000 1.386 189 H HN 0.320 nan 8.280 nan 0.000 0.567 190 T N -1.888 112.370 114.554 -0.493 0.000 3.113 190 T HA 0.119 4.469 4.350 0.000 0.000 0.256 190 T C 0.778 175.395 174.700 -0.139 0.000 1.131 190 T CA -0.255 61.649 62.100 -0.327 0.000 1.074 190 T CB 0.300 68.963 68.868 -0.341 0.000 0.944 190 T HN 0.275 nan 8.240 nan 0.000 0.516 191 K N 0.000 120.342 120.400 -0.097 0.000 2.780 191 K HA 0.000 4.320 4.320 0.000 0.000 0.191 191 K CA 0.000 56.258 56.287 -0.048 0.000 0.838 191 K CB 0.000 32.480 32.500 -0.034 0.000 1.064 191 K HN 0.000 nan 8.250 nan 0.000 0.543