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 2axz_1_F DATA FIRST_RESID 1 DATA SEQUENCE LVTLVFV 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.864 176.870 -0.010 0.000 1.165 1 L CA 0.000 54.837 54.840 -0.006 0.000 0.813 1 L CB 0.000 42.057 42.059 -0.004 0.000 0.961 2 V N 0.745 120.653 119.914 -0.010 0.000 2.311 2 V HA 0.414 4.534 4.120 0.000 0.000 0.275 2 V C 0.005 176.088 176.094 -0.019 0.000 1.022 2 V CA -0.170 62.120 62.300 -0.016 0.000 0.830 2 V CB 1.301 33.116 31.823 -0.013 0.000 1.012 2 V HN 0.747 nan 8.190 nan 0.000 0.452 3 T N 6.259 120.795 114.554 -0.030 0.000 2.902 3 T HA 0.610 4.960 4.350 0.000 0.000 0.283 3 T C -0.143 174.512 174.700 -0.075 0.000 1.009 3 T CA -0.396 61.683 62.100 -0.035 0.000 1.051 3 T CB 1.274 70.124 68.868 -0.030 0.000 0.999 3 T HN 0.324 nan 8.240 nan 0.000 0.474 4 L N 3.102 124.277 121.223 -0.080 0.000 2.275 4 L HA 0.521 4.861 4.340 0.000 0.000 0.288 4 L C -0.257 176.410 176.870 -0.338 0.000 1.046 4 L CA -0.891 53.823 54.840 -0.210 0.000 0.805 4 L CB 1.032 43.047 42.059 -0.075 0.000 1.193 4 L HN 0.360 nan 8.230 nan 0.000 0.426 5 V N 1.923 121.521 119.914 -0.528 0.000 2.612 5 V HA 0.523 4.643 4.120 0.000 0.000 0.301 5 V C -0.585 175.032 176.094 -0.796 0.000 1.046 5 V CA -0.640 61.401 62.300 -0.431 0.000 0.946 5 V CB 1.593 33.274 31.823 -0.238 0.000 1.003 5 V HN 0.453 nan 8.190 nan 0.000 0.459 6 F N 1.688 121.638 119.950 -0.000 0.000 2.831 6 F HA 0.582 5.109 4.527 -0.000 0.000 0.346 6 F C -0.167 175.633 175.800 -0.000 0.000 1.224 6 F CA -0.630 57.370 58.000 -0.000 0.000 1.048 6 F CB 1.873 40.873 39.000 -0.000 0.000 1.339 6 F HN 0.280 nan 8.300 nan 0.000 0.514 7 V N 0.000 120.000 119.914 0.144 0.000 2.409 7 V HA 0.000 4.120 4.120 0.000 0.000 0.244 7 V CA 0.000 62.352 62.300 0.086 0.000 1.235 7 V CB 0.000 31.849 31.823 0.043 0.000 1.184 7 V HN 0.000 nan 8.190 nan 0.000 0.556