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_Q 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 0.000 174.585 174.600 -0.025 0.000 1.055 1 S CA 0.000 58.192 58.200 -0.013 0.000 1.107 1 S CB 0.000 63.189 63.200 -0.018 0.000 0.593 2 S N 4.486 120.173 115.700 -0.021 0.000 2.632 2 S HA 0.688 5.158 4.470 0.000 0.000 0.267 2 S C 0.366 174.890 174.600 -0.126 0.000 1.276 2 S CA -0.739 57.432 58.200 -0.048 0.000 0.998 2 S CB 0.782 63.993 63.200 0.019 0.000 0.953 2 S HN 0.822 nan 8.310 nan 0.000 0.547 3 I N 0.369 120.778 120.570 -0.268 0.000 2.834 3 I HA 0.304 4.474 4.170 0.000 0.000 0.305 3 I C 0.383 176.217 176.117 -0.472 0.000 1.008 3 I CA -0.670 60.420 61.300 -0.350 0.000 1.273 3 I CB 1.182 38.931 38.000 -0.419 0.000 1.432 3 I HN 0.878 nan 8.210 nan 0.000 0.557 4 E N 4.886 124.901 120.200 -0.308 0.000 2.194 4 E HA 0.210 4.560 4.350 0.000 0.000 0.284 4 E C -1.381 175.071 176.600 -0.247 0.000 1.035 4 E CA -0.543 55.746 56.400 -0.185 0.000 0.836 4 E CB 0.643 30.300 29.700 -0.072 0.000 1.070 4 E HN 0.341 nan 8.360 nan 0.000 0.401 5 F N 2.260 122.210 119.950 -0.000 0.000 2.410 5 F HA 0.344 4.871 4.527 -0.000 0.000 0.334 5 F C 0.967 176.767 175.800 -0.000 0.000 1.134 5 F CA -0.380 57.620 58.000 -0.000 0.000 1.227 5 F CB 0.904 39.904 39.000 -0.000 0.000 1.194 5 F HN 0.473 nan 8.300 nan 0.000 0.571 6 A N 2.737 125.667 122.820 0.183 0.000 2.264 6 A HA 0.639 4.959 4.320 0.000 0.000 0.304 6 A C 0.035 177.680 177.584 0.101 0.000 1.100 6 A CA -0.907 51.191 52.037 0.102 0.000 0.839 6 A CB 0.587 19.626 19.000 0.065 0.000 1.121 6 A HN 0.639 nan 8.150 nan 0.000 0.496 7 R N 0.282 120.820 120.500 0.062 0.000 2.539 7 R HA 0.353 4.693 4.340 0.000 0.000 0.275 7 R C -0.159 176.161 176.300 0.035 0.000 1.077 7 R CA -0.109 56.017 56.100 0.043 0.000 1.097 7 R CB 0.117 30.435 30.300 0.030 0.000 1.018 7 R HN 0.658 nan 8.270 nan 0.000 0.483 8 L N 0.000 121.237 121.223 0.023 0.000 2.949 8 L HA 0.000 4.340 4.340 0.000 0.000 0.249 8 L CA 0.000 54.850 54.840 0.016 0.000 0.813 8 L CB 0.000 42.062 42.059 0.005 0.000 0.961 8 L HN 0.000 nan 8.230 nan 0.000 0.502