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 2x4y_1_B DATA FIRST_RESID 24 DATA SEQUENCE AARKSAPATG GVXKPHRY 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 24 A HA 0.000 nan 4.320 nan 0.000 0.244 24 A C 0.000 177.584 177.584 -0.000 0.000 1.274 24 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 24 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 25 A N 2.123 124.943 122.820 -0.000 0.000 1.883 25 A HA -0.146 4.172 4.320 -0.003 0.000 0.217 25 A C 2.051 179.635 177.584 -0.000 0.000 1.186 25 A CA 2.164 54.200 52.037 -0.000 0.000 0.624 25 A CB -0.431 18.569 19.000 -0.000 0.000 0.822 25 A HN 1.005 nan 8.150 nan 0.000 0.444 26 R N -0.343 120.157 120.500 -0.000 0.000 2.073 26 R HA -0.154 4.184 4.340 -0.003 0.000 0.234 26 R C 2.295 178.595 176.300 -0.001 0.000 1.134 26 R CA 2.001 58.101 56.100 -0.000 0.000 0.952 26 R CB -0.269 30.031 30.300 -0.000 0.000 0.850 26 R HN 0.516 nan 8.270 nan 0.000 0.433 27 K N -0.016 120.383 120.400 -0.001 0.000 2.148 27 K HA -0.086 4.232 4.320 -0.003 0.000 0.204 27 K C 1.856 178.456 176.600 -0.001 0.000 1.050 27 K CA 1.639 57.925 56.287 -0.001 0.000 0.942 27 K CB 0.024 32.524 32.500 -0.001 0.000 0.724 27 K HN 0.305 nan 8.250 nan 0.000 0.446 28 S N -0.182 115.517 115.700 -0.001 0.000 2.527 28 S HA 0.155 4.623 4.470 -0.003 0.000 0.222 28 S C 0.739 175.338 174.600 -0.001 0.000 0.985 28 S CA -0.013 58.187 58.200 -0.001 0.000 0.921 28 S CB -0.033 63.166 63.200 -0.001 0.000 0.772 28 S HN 0.295 nan 8.310 nan 0.000 0.529 29 A N 2.905 125.724 122.820 -0.001 0.000 2.425 29 A HA 0.538 4.856 4.320 -0.003 0.000 0.242 29 A C -2.055 175.528 177.584 -0.001 0.000 1.077 29 A CA -1.191 50.845 52.037 -0.001 0.000 0.781 29 A CB -0.739 18.261 19.000 -0.001 0.000 1.020 29 A HN 0.357 nan 8.150 nan 0.000 0.494 30 P HA 0.298 nan 4.420 nan 0.000 0.266 30 P C -0.016 177.283 177.300 -0.002 0.000 1.195 30 P CA 0.341 63.440 63.100 -0.002 0.000 0.768 30 P CB 0.414 32.113 31.700 -0.002 0.000 0.838 31 A N 2.674 125.493 122.820 -0.002 0.000 2.483 31 A HA 0.467 4.785 4.320 -0.003 0.000 0.238 31 A C 0.706 178.288 177.584 -0.002 0.000 1.070 31 A CA 0.451 52.487 52.037 -0.002 0.000 0.770 31 A CB -0.450 18.549 19.000 -0.002 0.000 1.008 31 A HN 0.656 nan 8.150 nan 0.000 0.497 32 T N -0.620 113.933 114.554 -0.002 0.000 2.907 32 T HA 0.769 5.117 4.350 -0.003 0.000 0.290 32 T C 0.410 175.109 174.700 -0.003 0.000 1.066 32 T CA -0.145 61.954 62.100 -0.002 0.000 1.012 32 T CB 1.579 70.446 68.868 -0.002 0.000 1.184 32 T HN 1.216 nan 8.240 nan 0.000 0.522 33 G N -0.852 107.947 108.800 -0.003 0.000 2.641 33 G HA2 0.685 4.643 3.960 -0.003 0.000 0.239 33 G HA3 0.685 4.643 3.960 -0.003 0.000 0.239 33 G C 0.262 175.161 174.900 -0.002 0.000 1.402 33 G CA -0.480 44.618 45.100 -0.003 0.000 1.046 33 G HN 1.009 nan 8.290 nan 0.000 0.565 34 G N -1.824 106.975 108.800 -0.002 0.000 2.736 34 G HA2 0.481 4.439 3.960 -0.003 0.000 0.229 34 G HA3 0.481 4.439 3.960 -0.003 0.000 0.229 34 G C -0.019 174.881 174.900 0.000 0.000 1.380 34 G CA -0.233 44.867 45.100 -0.001 0.000 1.040 34 G HN 0.580 nan 8.290 nan 0.000 0.568 38 P HA 0.009 nan 4.420 nan 0.000 0.271 38 P C -0.957 176.418 177.300 0.125 0.000 1.233 38 P CA -0.240 62.904 63.100 0.074 0.000 0.789 38 P CB 0.302 32.038 31.700 0.060 0.000 0.951 39 H N 1.612 120.696 119.070 0.023 0.000 2.899 39 H HA 0.228 4.782 4.556 -0.003 0.000 0.303 39 H C -0.131 175.225 175.328 0.047 0.000 1.042 39 H CA -0.349 55.719 56.048 0.033 0.000 1.479 39 H CB 0.340 30.120 29.762 0.030 0.000 1.493 39 H HN 0.219 nan 8.280 nan 0.000 0.534 40 R N 4.308 125.024 120.500 0.361 0.000 2.686 40 R HA 0.243 4.581 4.340 -0.003 0.000 0.286 40 R C -1.626 174.827 176.300 0.256 0.000 0.969 40 R CA -0.788 55.437 56.100 0.208 0.000 0.898 40 R CB 1.995 32.361 30.300 0.111 0.000 1.183 40 R HN 0.545 nan 8.270 nan 0.000 0.456 41 Y N 0.000 120.330 120.300 0.049 0.000 0.000 41 Y HA 0.000 4.550 4.550 0.000 0.000 0.000 41 Y CA 0.000 58.123 58.100 0.038 0.000 0.000 41 Y CB 0.000 38.463 38.460 0.005 0.000 0.000 41 Y HN 0.000 nan 8.280 nan 0.000 0.000