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 3h0a_1_E DATA FIRST_RESID 629 DATA SEQUENCE TSHKLVQLLT TT 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 629 T HA 0.000 nan 4.350 nan 0.000 0.228 629 T C 0.000 174.189 174.700 -0.852 0.000 1.109 629 T CA 0.000 61.710 62.100 -0.650 0.000 1.349 629 T CB 0.000 68.700 68.868 -0.280 0.000 0.612 630 S N 1.298 116.758 115.700 -0.400 0.000 3.297 630 S HA -0.312 4.158 4.470 0.000 0.000 0.393 630 S C 1.032 175.548 174.600 -0.140 0.000 0.972 630 S CA 1.514 59.593 58.200 -0.203 0.000 1.182 630 S CB -1.795 61.331 63.200 -0.124 0.000 0.888 630 S HN 0.781 nan 8.310 nan 0.000 0.465 631 H N 0.497 119.567 119.070 -0.000 0.000 2.457 631 H HA 0.026 4.582 4.556 -0.000 0.000 0.294 631 H C 2.028 177.356 175.328 -0.000 0.000 1.064 631 H CA 1.604 57.652 56.048 -0.000 0.000 1.330 631 H CB -0.106 29.656 29.762 -0.000 0.000 1.395 631 H HN 0.675 nan 8.280 nan 0.000 0.541 632 K N 0.426 120.891 120.400 0.108 0.000 2.062 632 K HA 0.002 4.323 4.320 0.000 0.000 0.205 632 K C 2.375 178.999 176.600 0.039 0.000 1.051 632 K CA 0.432 56.758 56.287 0.065 0.000 0.941 632 K CB 0.109 32.637 32.500 0.046 0.000 0.719 632 K HN 0.119 nan 8.250 nan 0.000 0.440 633 L N 1.348 122.585 121.223 0.023 0.000 2.012 633 L HA -0.196 4.144 4.340 0.000 0.000 0.210 633 L C 2.614 179.495 176.870 0.019 0.000 1.073 633 L CA 1.413 56.261 54.840 0.013 0.000 0.748 633 L CB -0.974 41.085 42.059 -0.001 0.000 0.891 633 L HN 0.113 nan 8.230 nan 0.000 0.431 634 V N -2.389 117.542 119.914 0.028 0.000 2.392 634 V HA -0.333 3.787 4.120 0.000 0.000 0.249 634 V C 2.327 178.443 176.094 0.036 0.000 1.059 634 V CA 2.033 64.354 62.300 0.035 0.000 1.051 634 V CB -0.961 30.897 31.823 0.058 0.000 0.658 634 V HN 0.578 nan 8.190 nan 0.000 0.455 635 Q N 0.180 120.005 119.800 0.043 0.000 2.046 635 Q HA -0.131 4.209 4.340 0.000 0.000 0.200 635 Q C 2.266 178.279 176.000 0.021 0.000 0.975 635 Q CA 2.229 58.051 55.803 0.033 0.000 0.836 635 Q CB -0.169 28.590 28.738 0.036 0.000 0.896 635 Q HN 0.728 nan 8.270 nan 0.000 0.428 636 L N 0.451 121.686 121.223 0.019 0.000 2.027 636 L HA -0.192 4.148 4.340 0.000 0.000 0.206 636 L C 2.519 179.396 176.870 0.011 0.000 1.074 636 L CA 0.804 55.651 54.840 0.013 0.000 0.745 636 L CB -0.467 41.599 42.059 0.011 0.000 0.898 636 L HN 0.279 nan 8.230 nan 0.000 0.433 637 L N -0.207 121.023 121.223 0.012 0.000 2.137 637 L HA -0.236 4.104 4.340 0.000 0.000 0.213 637 L C 2.355 179.230 176.870 0.010 0.000 1.085 637 L CA 1.937 56.782 54.840 0.010 0.000 0.760 637 L CB -0.836 41.229 42.059 0.010 0.000 0.893 637 L HN 0.524 nan 8.230 nan 0.000 0.434 638 T N -5.612 108.950 114.554 0.012 0.000 3.054 638 T HA 0.059 4.409 4.350 0.000 0.000 0.255 638 T C 0.799 175.504 174.700 0.008 0.000 1.035 638 T CA 0.154 62.260 62.100 0.010 0.000 0.941 638 T CB -0.398 68.478 68.868 0.013 0.000 1.026 638 T HN 0.297 nan 8.240 nan 0.000 0.533 639 T N 1.798 116.357 114.554 0.008 0.000 2.913 639 T HA 0.535 4.885 4.350 0.000 0.000 0.297 639 T C 0.291 174.994 174.700 0.005 0.000 1.029 639 T CA -0.183 61.920 62.100 0.006 0.000 1.104 639 T CB 1.247 70.119 68.868 0.006 0.000 0.964 639 T HN 0.465 nan 8.240 nan 0.000 0.532 640 T N 0.000 114.556 114.554 0.004 0.000 3.816 640 T HA 0.000 4.350 4.350 0.000 0.000 0.228 640 T CA 0.000 62.102 62.100 0.003 0.000 1.349 640 T CB 0.000 68.870 68.868 0.003 0.000 0.612 640 T HN 0.000 nan 8.240 nan 0.000 0.658