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 1zhb_1_F DATA FIRST_RESID 1 DATA SEQUENCE KALYNYAPI 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.627 176.600 0.045 0.000 0.988 1 K CA 0.000 56.309 56.287 0.036 0.000 0.838 1 K CB 0.000 32.526 32.500 0.043 0.000 1.064 2 A N 2.448 125.301 122.820 0.054 0.000 2.462 2 A HA 0.261 4.581 4.320 0.000 0.000 0.243 2 A C -0.082 177.563 177.584 0.102 0.000 1.076 2 A CA -0.248 51.829 52.037 0.066 0.000 0.773 2 A CB 0.146 19.185 19.000 0.065 0.000 1.010 2 A HN 0.553 nan 8.150 nan 0.000 0.493 3 L N 2.364 123.635 121.223 0.080 0.000 2.452 3 L HA 0.477 4.817 4.340 0.000 0.000 0.267 3 L C -0.327 176.643 176.870 0.166 0.000 1.188 3 L CA 0.226 55.108 54.840 0.070 0.000 0.821 3 L CB 0.256 42.324 42.059 0.014 0.000 1.102 3 L HN 0.636 nan 8.230 nan 0.000 0.470 4 Y N 1.431 121.749 120.300 0.030 0.000 2.409 4 Y HA 0.575 5.125 4.550 0.000 0.000 0.343 4 Y C -0.177 175.757 175.900 0.057 0.000 0.973 4 Y CA -1.372 56.750 58.100 0.035 0.000 1.064 4 Y CB 0.274 38.752 38.460 0.030 0.000 1.207 4 Y HN 0.712 nan 8.280 nan 0.000 0.452 5 N N 1.873 120.648 118.700 0.125 0.000 2.424 5 N HA 0.105 4.845 4.740 0.000 0.000 0.257 5 N C -0.643 174.941 175.510 0.124 0.000 1.250 5 N CA -0.527 52.568 53.050 0.075 0.000 0.946 5 N CB 0.760 39.292 38.487 0.075 0.000 1.175 5 N HN 0.727 nan 8.380 nan 0.000 0.477 6 Y N 0.743 121.025 120.300 -0.029 0.000 3.261 6 Y HA 0.467 5.017 4.550 0.000 0.000 0.402 6 Y C 0.330 176.237 175.900 0.012 0.000 1.018 6 Y CA -0.177 57.914 58.100 -0.015 0.000 1.583 6 Y CB -0.476 37.959 38.460 -0.042 0.000 1.391 6 Y HN 0.526 nan 8.280 nan 0.000 0.689 7 A N 1.569 124.381 122.820 -0.014 0.000 2.371 7 A HA 0.442 4.763 4.320 0.000 0.000 0.257 7 A C -2.233 175.361 177.584 0.016 0.000 1.089 7 A CA -1.127 50.870 52.037 -0.066 0.000 0.794 7 A CB -1.070 17.928 19.000 -0.003 0.000 1.029 7 A HN 0.485 nan 8.150 nan 0.000 0.488 8 P HA 0.231 nan 4.420 nan 0.000 0.272 8 P C 0.163 177.476 177.300 0.022 0.000 1.248 8 P CA -0.344 62.763 63.100 0.011 0.000 0.799 8 P CB 0.301 32.001 31.700 0.000 0.000 0.997 9 I N 0.000 120.582 120.570 0.020 0.000 2.984 9 I HA 0.000 4.170 4.170 0.000 0.000 0.288 9 I CA 0.000 61.312 61.300 0.020 0.000 1.566 9 I CB 0.000 38.010 38.000 0.017 0.000 1.214 9 I HN 0.000 nan 8.210 nan 0.000 0.494