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 1h28_1_E DATA FIRST_RESID 654 DATA SEQUENCE GSAKRRLFGE 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 654 G HA2 0.000 nan 3.960 nan 0.000 0.244 654 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 654 G C 0.000 174.895 174.900 -0.009 0.000 0.946 654 G CA 0.000 45.096 45.100 -0.007 0.000 0.502 655 S N -1.652 114.041 115.700 -0.011 0.000 2.908 655 S HA 0.563 5.033 4.470 -0.000 0.000 0.140 655 S C 0.298 174.888 174.600 -0.017 0.000 0.890 655 S CA 0.462 58.654 58.200 -0.013 0.000 0.995 655 S CB 0.412 63.605 63.200 -0.013 0.000 1.660 655 S HN 1.598 nan 8.310 nan 0.000 0.507 656 A N 1.732 124.541 122.820 -0.018 0.000 2.474 656 A HA 0.424 4.744 4.320 -0.000 0.000 0.221 656 A C 0.685 178.252 177.584 -0.028 0.000 1.298 656 A CA 0.131 52.154 52.037 -0.022 0.000 1.008 656 A CB 0.132 19.121 19.000 -0.018 0.000 1.217 656 A HN 0.809 nan 8.150 nan 0.000 0.553 657 K N 0.487 120.872 120.400 -0.024 0.000 2.276 657 K HA 0.447 4.767 4.320 -0.000 0.000 0.259 657 K C -0.100 176.478 176.600 -0.036 0.000 1.001 657 K CA 0.036 56.307 56.287 -0.027 0.000 0.927 657 K CB 0.567 33.054 32.500 -0.020 0.000 0.969 657 K HN 0.313 nan 8.250 nan 0.000 0.490 658 R N 0.584 121.058 120.500 -0.044 0.000 4.162 658 R HA 0.053 4.393 4.340 -0.000 0.000 0.260 658 R C -2.046 174.207 176.300 -0.077 0.000 0.964 658 R CA -0.630 55.433 56.100 -0.062 0.000 1.072 658 R CB 0.738 30.994 30.300 -0.074 0.000 1.259 658 R HN 0.866 nan 8.270 nan 0.000 0.593 659 R N 4.598 125.044 120.500 -0.090 0.000 2.288 659 R HA 0.361 4.701 4.340 -0.000 0.000 0.326 659 R C 0.288 176.474 176.300 -0.189 0.000 0.959 659 R CA -0.481 55.559 56.100 -0.100 0.000 0.834 659 R CB 0.813 31.081 30.300 -0.053 0.000 1.157 659 R HN 0.692 nan 8.270 nan 0.000 0.470 660 L N 3.893 124.915 121.223 -0.336 0.000 2.095 660 L HA 0.135 4.475 4.340 -0.000 0.000 0.204 660 L C 0.070 176.411 176.870 -0.882 0.000 1.080 660 L CA 1.026 55.419 54.840 -0.747 0.000 0.759 660 L CB -0.032 41.318 42.059 -1.183 0.000 0.914 660 L HN 0.489 nan 8.230 nan 0.000 0.439 661 F N -1.747 118.203 119.950 -0.000 0.000 2.876 661 F HA 0.498 5.025 4.527 -0.000 0.000 0.358 661 F C 1.014 176.814 175.800 -0.000 0.000 1.209 661 F CA -1.169 56.831 58.000 -0.000 0.000 1.051 661 F CB -0.113 38.887 39.000 -0.000 0.000 1.474 661 F HN -0.369 nan 8.300 nan 0.000 0.521 662 G N 1.218 110.151 108.800 0.222 0.000 2.843 662 G HA2 0.384 4.344 3.960 -0.000 0.000 0.275 662 G HA3 0.384 4.344 3.960 -0.000 0.000 0.275 662 G C -0.251 174.709 174.900 0.101 0.000 0.709 662 G CA 0.695 45.863 45.100 0.112 0.000 2.089 662 G HN 0.709 nan 8.290 nan 0.000 0.571 663 E N 0.000 120.256 120.200 0.094 0.000 2.725 663 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 663 E CA 0.000 56.449 56.400 0.082 0.000 0.976 663 E CB 0.000 29.733 29.700 0.055 0.000 0.812 663 E HN 0.000 nan 8.360 nan 0.000 0.440