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 3bxn_1_C DATA FIRST_RESID 1 DATA SEQUENCE IRAAPPPLF 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.120 176.117 0.005 0.000 1.063 1 I CA 0.000 61.303 61.300 0.004 0.000 1.566 1 I CB 0.000 38.002 38.000 0.004 0.000 1.214 2 R N 2.758 123.262 120.500 0.006 0.000 2.738 2 R HA 0.677 5.017 4.340 0.000 0.000 0.268 2 R C -0.126 176.179 176.300 0.008 0.000 1.062 2 R CA 0.015 56.120 56.100 0.008 0.000 1.158 2 R CB 0.513 30.818 30.300 0.009 0.000 1.046 2 R HN 0.664 nan 8.270 nan 0.000 0.493 3 A N 1.573 124.399 122.820 0.010 0.000 2.366 3 A HA 0.452 4.772 4.320 0.000 0.000 0.249 3 A C 0.120 177.711 177.584 0.012 0.000 1.084 3 A CA -0.202 51.841 52.037 0.010 0.000 0.794 3 A CB 0.334 19.341 19.000 0.010 0.000 1.034 3 A HN 0.802 nan 8.150 nan 0.000 0.491 4 A N 2.123 124.950 122.820 0.011 0.000 2.507 4 A HA 0.493 4.813 4.320 0.000 0.000 0.235 4 A C -1.868 175.728 177.584 0.019 0.000 1.070 4 A CA -0.707 51.338 52.037 0.013 0.000 0.768 4 A CB -1.023 17.984 19.000 0.010 0.000 1.011 4 A HN 0.703 nan 8.150 nan 0.000 0.502 5 P HA 0.243 nan 4.420 nan 0.000 0.267 5 P C -2.107 175.217 177.300 0.039 0.000 1.200 5 P CA -0.574 62.549 63.100 0.037 0.000 0.772 5 P CB -0.189 31.533 31.700 0.037 0.000 0.855 6 P HA 0.319 nan 4.420 nan 0.000 0.275 6 P C -2.420 174.906 177.300 0.043 0.000 1.266 6 P CA -1.112 62.010 63.100 0.037 0.000 0.793 6 P CB -0.869 30.858 31.700 0.045 0.000 1.074 7 P HA 0.221 nan 4.420 nan 0.000 0.275 7 P C -0.149 177.193 177.300 0.070 0.000 1.266 7 P CA -0.437 62.676 63.100 0.023 0.000 0.793 7 P CB 0.235 31.928 31.700 -0.011 0.000 1.074 8 L N 0.134 121.410 121.223 0.088 0.000 2.483 8 L HA 0.112 4.452 4.340 0.000 0.000 0.276 8 L C 0.996 177.981 176.870 0.192 0.000 1.213 8 L CA 0.019 54.958 54.840 0.165 0.000 0.843 8 L CB -0.302 41.821 42.059 0.107 0.000 1.107 8 L HN 0.290 nan 8.230 nan 0.000 0.487 9 F N 0.000 119.950 119.950 -0.000 0.000 2.286 9 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 9 F CA 0.000 58.000 58.000 -0.000 0.000 1.383 9 F CB 0.000 39.000 39.000 -0.000 0.000 1.145 9 F HN 0.000 nan 8.300 nan 0.000 0.574