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 1t0n_1_P DATA FIRST_RESID 1 DATA SEQUENCE SSIEFARL 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.577 174.600 -0.038 0.000 1.055 1 S CA 0.000 58.186 58.200 -0.023 0.000 1.107 1 S CB 0.000 63.184 63.200 -0.026 0.000 0.593 2 S N 4.682 120.356 115.700 -0.043 0.000 2.632 2 S HA 0.712 5.182 4.470 -0.001 0.000 0.267 2 S C 0.334 174.838 174.600 -0.159 0.000 1.276 2 S CA -0.739 57.413 58.200 -0.079 0.000 0.998 2 S CB 0.854 64.031 63.200 -0.038 0.000 0.953 2 S HN 0.815 nan 8.310 nan 0.000 0.547 3 I N 0.307 120.698 120.570 -0.299 0.000 2.677 3 I HA 0.331 4.501 4.170 -0.001 0.000 0.305 3 I C 0.299 176.090 176.117 -0.542 0.000 0.988 3 I CA -0.725 60.352 61.300 -0.372 0.000 1.260 3 I CB 1.319 39.082 38.000 -0.394 0.000 1.410 3 I HN 0.876 nan 8.210 nan 0.000 0.523 4 E N 5.128 125.115 120.200 -0.355 0.000 2.194 4 E HA 0.214 4.563 4.350 -0.001 0.000 0.284 4 E C -1.376 175.049 176.600 -0.293 0.000 1.035 4 E CA -0.510 55.739 56.400 -0.252 0.000 0.836 4 E CB 0.642 30.278 29.700 -0.106 0.000 1.070 4 E HN 0.352 nan 8.360 nan 0.000 0.401 5 F N 2.281 122.231 119.950 -0.000 0.000 2.410 5 F HA 0.341 4.868 4.527 -0.000 0.000 0.334 5 F C 0.971 176.771 175.800 -0.000 0.000 1.134 5 F CA -0.450 57.550 58.000 -0.000 0.000 1.227 5 F CB 0.953 39.953 39.000 -0.000 0.000 1.194 5 F HN 0.479 nan 8.300 nan 0.000 0.571 6 A N 2.904 125.845 122.820 0.201 0.000 2.264 6 A HA 0.618 4.937 4.320 -0.001 0.000 0.304 6 A C 0.014 177.659 177.584 0.102 0.000 1.100 6 A CA -0.886 51.217 52.037 0.109 0.000 0.839 6 A CB 0.585 19.630 19.000 0.075 0.000 1.121 6 A HN 0.647 nan 8.150 nan 0.000 0.496 7 R N 0.296 120.833 120.500 0.062 0.000 2.539 7 R HA 0.356 4.696 4.340 -0.001 0.000 0.275 7 R C -0.113 176.205 176.300 0.030 0.000 1.077 7 R CA -0.157 55.968 56.100 0.042 0.000 1.097 7 R CB 0.223 30.540 30.300 0.029 0.000 1.018 7 R HN 0.666 nan 8.270 nan 0.000 0.483 8 L N 0.000 121.233 121.223 0.016 0.000 2.949 8 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 8 L CA 0.000 54.845 54.840 0.008 0.000 0.813 8 L CB 0.000 42.056 42.059 -0.005 0.000 0.961 8 L HN 0.000 nan 8.230 nan 0.000 0.502