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 2g54_1_D DATA FIRST_RESID 1 DATA SEQUENCE FVNQHXXXXX XXEALYLVC 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 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.802 175.800 0.003 0.000 0.967 1 F CA 0.000 58.001 58.000 0.002 0.000 1.383 1 F CB 0.000 39.002 39.000 0.003 0.000 1.145 2 V N 1.864 121.887 119.914 0.181 0.000 2.465 2 V HA 0.291 4.411 4.120 -0.000 0.000 0.279 2 V C -0.082 176.070 176.094 0.097 0.000 1.045 2 V CA -0.566 61.770 62.300 0.060 0.000 0.938 2 V CB 0.995 32.867 31.823 0.082 0.000 0.986 2 V HN 0.728 nan 8.190 nan 0.000 0.467 3 N N 4.133 122.820 118.700 -0.020 0.000 2.447 3 N HA 0.062 4.802 4.740 -0.000 0.000 0.263 3 N C -0.482 175.071 175.510 0.072 0.000 1.226 3 N CA 0.675 53.736 53.050 0.018 0.000 0.906 3 N CB 0.275 38.743 38.487 -0.030 0.000 1.060 3 N HN 0.786 nan 8.380 nan 0.000 0.468 4 Q N 1.183 121.049 119.800 0.109 0.000 2.295 4 Q HA 0.527 4.867 4.340 -0.000 0.000 0.259 4 Q C -1.023 175.018 176.000 0.068 0.000 0.966 4 Q CA -0.451 55.401 55.803 0.083 0.000 0.763 4 Q CB 1.252 30.045 28.738 0.092 0.000 1.283 4 Q HN 0.881 nan 8.270 nan 0.000 0.445 14 A N 2.336 125.162 122.820 0.010 0.000 2.269 14 A HA 0.905 5.225 4.320 -0.000 0.000 0.327 14 A C -0.823 176.734 177.584 -0.045 0.000 1.112 14 A CA -0.585 51.421 52.037 -0.052 0.000 0.865 14 A CB 0.669 19.604 19.000 -0.109 0.000 1.227 14 A HN 0.416 nan 8.150 nan 0.000 0.498 15 L N 0.537 121.675 121.223 -0.143 0.000 2.406 15 L HA 0.461 4.801 4.340 -0.000 0.000 0.272 15 L C -1.129 175.638 176.870 -0.172 0.000 0.980 15 L CA -0.228 54.569 54.840 -0.071 0.000 0.831 15 L CB 1.237 43.274 42.059 -0.037 0.000 1.253 15 L HN 0.713 nan 8.230 nan 0.000 0.406 16 Y N 1.485 121.787 120.300 0.003 0.000 2.344 16 Y HA 0.247 4.797 4.550 -0.000 0.000 0.330 16 Y C 0.977 176.878 175.900 0.002 0.000 1.330 16 Y CA -0.463 57.639 58.100 0.003 0.000 1.479 16 Y CB 0.878 39.340 38.460 0.003 0.000 1.428 16 Y HN 0.427 nan 8.280 nan 0.000 0.544 17 L N 0.464 121.801 121.223 0.190 0.000 2.202 17 L HA 0.184 4.524 4.340 -0.000 0.000 0.205 17 L C -0.199 176.735 176.870 0.106 0.000 1.083 17 L CA 0.992 55.894 54.840 0.104 0.000 0.790 17 L CB 0.157 42.269 42.059 0.089 0.000 0.942 17 L HN 0.513 nan 8.230 nan 0.000 0.452 18 V N -5.028 114.970 119.914 0.140 0.000 3.147 18 V HA 0.545 4.665 4.120 -0.000 0.000 0.306 18 V C 0.281 176.373 176.094 -0.002 0.000 1.209 18 V CA -1.385 60.951 62.300 0.061 0.000 1.023 18 V CB 0.304 32.147 31.823 0.034 0.000 1.059 18 V HN 0.216 nan 8.190 nan 0.000 0.435 19 C N 0.000 119.286 119.300 -0.024 0.000 2.653 19 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 19 C CA 0.000 58.978 59.018 -0.067 0.000 1.963 19 C CB 0.000 27.719 27.740 -0.035 0.000 2.134 19 C HN 0.000 nan 8.230 nan 0.000 0.568