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 2peh_1_C DATA FIRST_RESID 333 DATA SEQUENCE KRKSRWDETP 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 333 K HA 0.000 nan 4.320 nan 0.000 0.191 333 K C 0.000 176.612 176.600 0.020 0.000 0.988 333 K CA 0.000 56.298 56.287 0.019 0.000 0.838 333 K CB 0.000 32.511 32.500 0.018 0.000 1.064 334 R N 2.218 122.728 120.500 0.017 0.000 2.566 334 R HA -0.010 4.337 4.340 0.010 0.000 0.273 334 R C -0.202 176.112 176.300 0.023 0.000 0.981 334 R CA 1.303 57.413 56.100 0.015 0.000 1.091 334 R CB 0.414 30.720 30.300 0.010 0.000 0.924 334 R HN 0.392 nan 8.270 nan 0.000 0.411 335 K N 2.994 123.408 120.400 0.024 0.000 2.489 335 K HA 0.042 4.368 4.320 0.010 0.000 0.278 335 K C 0.529 177.152 176.600 0.037 0.000 1.000 335 K CA 0.480 56.788 56.287 0.035 0.000 1.012 335 K CB 0.037 32.555 32.500 0.030 0.000 0.903 335 K HN 0.850 nan 8.250 nan 0.000 0.485 336 S N 1.056 116.798 115.700 0.070 0.000 2.589 336 S HA 0.150 4.626 4.470 0.010 0.000 0.265 336 S C 0.993 175.602 174.600 0.015 0.000 1.342 336 S CA -0.097 58.147 58.200 0.073 0.000 1.005 336 S CB 0.858 64.192 63.200 0.225 0.000 0.909 336 S HN 0.597 nan 8.310 nan 0.000 0.555 337 R N -0.354 120.085 120.500 -0.102 0.000 2.280 337 R HA 0.085 4.432 4.340 0.010 0.000 0.207 337 R C -0.299 175.881 176.300 -0.199 0.000 1.043 337 R CA 0.117 56.111 56.100 -0.176 0.000 1.006 337 R CB -0.055 30.086 30.300 -0.264 0.000 0.885 337 R HN 0.657 nan 8.270 nan 0.000 0.467 338 W N 2.073 123.373 121.300 -0.000 0.000 2.295 338 W HA -0.093 4.567 4.660 -0.000 0.000 0.335 338 W C 0.507 177.026 176.519 -0.000 0.000 1.351 338 W CA 0.467 57.812 57.345 -0.000 0.000 1.273 338 W CB 0.340 29.800 29.460 -0.000 0.000 1.214 338 W HN 0.233 nan 8.180 nan 0.000 0.563 339 D N 0.545 121.102 120.400 0.261 0.000 3.076 339 D HA -0.238 4.409 4.640 0.010 0.000 0.218 339 D C -0.228 176.117 176.300 0.075 0.000 1.156 339 D CA 1.015 55.104 54.000 0.148 0.000 0.921 339 D CB -1.343 39.538 40.800 0.135 0.000 1.113 339 D HN 0.613 nan 8.370 nan 0.000 0.418 340 E N 1.329 121.552 120.200 0.039 0.000 2.217 340 E HA 0.211 4.567 4.350 0.010 0.000 0.279 340 E C 0.818 177.419 176.600 0.001 0.000 1.068 340 E CA 0.021 56.425 56.400 0.008 0.000 0.882 340 E CB 0.706 30.392 29.700 -0.023 0.000 1.039 340 E HN 0.255 nan 8.360 nan 0.000 0.418 341 T N 1.768 116.326 114.554 0.007 0.000 2.828 341 T HA 0.332 4.688 4.350 0.010 0.000 0.290 341 T C -1.545 173.151 174.700 -0.006 0.000 1.019 341 T CA -1.515 60.588 62.100 0.004 0.000 1.031 341 T CB 0.414 69.287 68.868 0.008 0.000 1.001 341 T HN 0.208 nan 8.240 nan 0.000 0.531 342 P HA 0.000 nan 4.420 nan 0.000 0.216 342 P CA 0.000 63.094 63.100 -0.010 0.000 0.800 342 P CB 0.000 31.696 31.700 -0.007 0.000 0.726