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 1vl3_1_B DATA FIRST_RESID 1 DATA SEQUENCE ESQLHSNKR 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 E HA 0.000 4.377 4.350 0.045 0.000 0.291 1 E C 0.000 176.685 176.600 0.142 0.000 1.382 1 E CA 0.000 56.465 56.400 0.109 0.000 0.976 1 E CB 0.000 29.809 29.700 0.181 0.000 0.812 2 S N 2.038 117.815 115.700 0.129 0.000 2.426 2 S HA -0.535 4.012 4.470 0.129 0.000 0.253 2 S C 1.186 175.813 174.600 0.044 0.000 1.104 2 S CA 3.578 61.833 58.200 0.091 0.000 1.158 2 S CB -0.385 62.847 63.200 0.053 0.000 1.043 2 S HN 0.210 8.583 8.310 0.106 0.000 0.443 3 Q N 0.062 119.869 119.800 0.013 0.000 2.297 3 Q HA -0.189 4.147 4.340 -0.005 0.000 0.208 3 Q C 0.855 176.825 176.000 -0.049 0.000 0.981 3 Q CA 2.308 58.102 55.803 -0.013 0.000 0.876 3 Q CB -0.208 28.523 28.738 -0.011 0.000 0.921 3 Q HN 0.291 8.560 8.270 0.020 0.012 0.446 4 L N -3.391 117.769 121.223 -0.104 0.000 2.467 4 L HA 0.013 4.270 4.340 -0.138 0.000 0.213 4 L C 2.291 178.970 176.870 -0.318 0.000 1.053 4 L CA 0.865 55.578 54.840 -0.212 0.000 0.847 4 L CB 1.173 43.076 42.059 -0.259 0.000 1.075 4 L HN -0.080 7.913 8.230 -0.082 0.188 0.479 5 H N 1.223 120.293 119.070 -0.000 0.000 2.457 5 H HA -0.319 4.237 4.556 -0.000 0.000 0.297 5 H C 2.810 178.138 175.328 -0.000 0.000 1.092 5 H CA 3.855 59.903 56.048 -0.000 0.000 1.309 5 H CB -0.396 29.366 29.762 -0.000 0.000 1.382 5 H HN 0.673 8.683 8.280 -0.270 0.108 0.535 6 S N -0.603 115.118 115.700 0.036 0.000 2.448 6 S HA -0.331 4.157 4.470 0.030 0.000 0.247 6 S C 0.790 175.390 174.600 -0.000 0.000 1.033 6 S CA 2.874 61.082 58.200 0.014 0.000 1.003 6 S CB -0.260 62.940 63.200 -0.000 0.000 0.786 6 S HN 0.469 8.683 8.310 0.029 0.115 0.495 7 N N -1.233 117.453 118.700 -0.023 0.000 2.254 7 N HA -0.001 4.731 4.740 -0.013 0.000 0.190 7 N C 1.003 176.510 175.510 -0.004 0.000 1.107 7 N CA 0.062 53.099 53.050 -0.023 0.000 0.869 7 N CB 0.823 39.281 38.487 -0.048 0.000 0.983 7 N HN -0.229 7.902 8.380 -0.052 0.218 0.487 8 K N 0.571 120.983 120.400 0.021 0.000 3.158 8 K HA -0.440 3.929 4.320 0.082 0.000 0.192 8 K C -0.038 176.581 176.600 0.032 0.000 0.844 8 K CA 2.635 58.951 56.287 0.048 0.000 0.809 8 K CB -0.156 32.376 32.500 0.052 0.000 1.684 8 K HN 0.099 8.181 8.250 0.024 0.183 0.574 9 R N 0.000 120.511 120.500 0.018 0.000 2.786 9 R HA 0.000 4.345 4.340 0.009 0.000 0.208 9 R CA 0.000 56.108 56.100 0.013 0.000 0.921 9 R CB 0.000 30.306 30.300 0.010 0.000 0.687 9 R HN 0.000 8.157 8.270 0.012 0.120 0.535