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 3gxe_1_E DATA FIRST_RESID 254 DATA SEQUENCE GLXXXXGLXG MKGHRGFSGL 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 254 G HA2 0.000 nan 3.960 nan 0.000 0.244 254 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 254 G C 0.000 174.900 174.900 0.000 0.000 0.946 254 G CA 0.000 45.100 45.100 0.000 0.000 0.502 264 M N 0.263 119.848 119.600 -0.026 0.000 2.484 264 M HA 0.507 4.987 4.480 -0.000 0.000 0.289 264 M C -0.926 175.343 176.300 -0.051 0.000 1.206 264 M CA -0.801 54.465 55.300 -0.057 0.000 0.892 264 M CB 3.310 35.861 32.600 -0.083 0.000 1.712 264 M HN 0.732 nan 8.290 nan 0.000 0.462 265 K N 0.703 121.052 120.400 -0.085 0.000 2.477 265 K HA 0.976 5.296 4.320 -0.000 0.000 0.255 265 K C -1.104 175.388 176.600 -0.179 0.000 0.952 265 K CA -0.922 55.342 56.287 -0.038 0.000 0.826 265 K CB 2.794 35.347 32.500 0.088 0.000 1.331 265 K HN 0.776 nan 8.250 nan 0.000 0.437 266 G N 1.010 109.770 108.800 -0.068 0.000 2.677 266 G HA2 0.682 4.642 3.960 -0.000 0.000 0.291 266 G HA3 0.682 4.642 3.960 -0.000 0.000 0.291 266 G C -1.945 173.004 174.900 0.082 0.000 1.435 266 G CA -0.662 44.333 45.100 -0.175 0.000 0.826 266 G HN 1.103 nan 8.290 nan 0.000 0.491 267 H N -2.162 116.972 119.070 0.107 0.000 2.984 267 H HA 0.517 5.073 4.556 -0.000 0.000 0.298 267 H C -0.602 174.796 175.328 0.116 0.000 1.378 267 H CA -1.190 54.921 56.048 0.104 0.000 1.241 267 H CB 0.564 30.396 29.762 0.118 0.000 1.894 267 H HN 0.568 nan 8.280 nan 0.000 0.511 268 R N 0.682 121.315 120.500 0.222 0.000 2.486 268 R HA 0.327 4.667 4.340 -0.000 0.000 0.303 268 R C 0.628 177.052 176.300 0.207 0.000 0.958 268 R CA 1.573 57.765 56.100 0.152 0.000 1.077 268 R CB -0.158 30.212 30.300 0.117 0.000 0.921 268 R HN 1.176 nan 8.270 nan 0.000 0.406 269 G N 3.223 112.089 108.800 0.110 0.000 2.182 269 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.248 269 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.248 269 G C 0.331 175.278 174.900 0.078 0.000 1.042 269 G CA 0.102 45.262 45.100 0.100 0.000 0.775 269 G HN 0.714 nan 8.290 nan 0.000 0.501 270 F N 1.628 121.436 119.950 -0.236 0.000 2.126 270 F HA 0.152 4.679 4.527 0.000 0.000 0.299 270 F C 1.495 177.228 175.800 -0.112 0.000 1.096 270 F CA 2.289 60.050 58.000 -0.399 0.000 1.255 270 F CB 0.180 38.896 39.000 -0.473 0.000 0.997 270 F HN 0.853 nan 8.300 nan 0.000 0.479 271 S N -1.255 114.473 115.700 0.048 0.000 2.547 271 S HA 0.600 5.070 4.470 -0.000 0.000 0.270 271 S C -0.195 174.424 174.600 0.032 0.000 1.150 271 S CA -0.675 57.525 58.200 0.000 0.000 0.850 271 S CB 0.729 63.971 63.200 0.070 0.000 1.118 271 S HN 0.430 nan 8.310 nan 0.000 0.461 272 G N 0.862 109.668 108.800 0.009 0.000 2.684 272 G HA2 0.593 4.553 3.960 -0.000 0.000 0.255 272 G HA3 0.593 4.553 3.960 -0.000 0.000 0.255 272 G C -0.292 174.621 174.900 0.021 0.000 1.219 272 G CA -0.294 44.814 45.100 0.014 0.000 0.901 272 G HN 1.485 nan 8.290 nan 0.000 0.548 273 L N 0.000 121.233 121.223 0.016 0.000 0.000 273 L HA 0.000 4.340 4.340 -0.000 0.000 0.000 273 L CA 0.000 54.849 54.840 0.015 0.000 0.000 273 L CB 0.000 42.070 42.059 0.019 0.000 0.000 273 L HN 0.000 nan 8.230 nan 0.000 0.000