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 1k4w_1_B DATA FIRST_RESID 687 DATA SEQUENCE HKILHRLLQE 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 687 H HA 0.000 nan 4.556 nan 0.000 0.296 687 H C 0.000 175.376 175.328 0.080 0.000 0.993 687 H CA 0.000 56.080 56.048 0.054 0.000 1.023 687 H CB 0.000 29.797 29.762 0.059 0.000 1.292 688 K N 1.109 121.566 120.400 0.096 0.000 2.032 688 K HA -0.090 4.234 4.320 0.005 0.000 0.209 688 K C 1.362 178.028 176.600 0.110 0.000 1.048 688 K CA 2.012 58.347 56.287 0.081 0.000 0.927 688 K CB 0.056 32.567 32.500 0.019 0.000 0.712 688 K HN 0.443 nan 8.250 nan 0.000 0.441 689 I N 0.688 121.310 120.570 0.087 0.000 2.179 689 I HA -0.271 3.902 4.170 0.005 0.000 0.242 689 I C 2.322 178.493 176.117 0.089 0.000 1.088 689 I CA 0.608 61.952 61.300 0.074 0.000 1.357 689 I CB -0.314 37.717 38.000 0.052 0.000 1.051 689 I HN 0.205 nan 8.210 nan 0.000 0.409 690 L N 0.414 121.699 121.223 0.102 0.000 2.079 690 L HA -0.273 4.070 4.340 0.005 0.000 0.210 690 L C 2.657 179.568 176.870 0.068 0.000 1.081 690 L CA 2.003 56.886 54.840 0.071 0.000 0.752 690 L CB -1.058 41.041 42.059 0.067 0.000 0.896 690 L HN 0.299 nan 8.230 nan 0.000 0.433 691 H N -0.096 119.003 119.070 0.049 0.000 2.353 691 H HA -0.164 4.393 4.556 0.002 0.000 0.300 691 H C 2.420 177.762 175.328 0.023 0.000 1.090 691 H CA 1.925 57.994 56.048 0.036 0.000 1.327 691 H CB 0.147 29.941 29.762 0.054 0.000 1.383 691 H HN 0.351 nan 8.280 nan 0.000 0.508 692 R N 0.347 120.974 120.500 0.211 0.000 2.081 692 R HA -0.081 4.262 4.340 0.005 0.000 0.235 692 R C 2.618 178.963 176.300 0.075 0.000 1.131 692 R CA 1.195 57.376 56.100 0.135 0.000 0.960 692 R CB -0.156 30.194 30.300 0.084 0.000 0.856 692 R HN 0.293 nan 8.270 nan 0.000 0.436 693 L N 0.610 121.863 121.223 0.049 0.000 2.083 693 L HA -0.177 4.166 4.340 0.005 0.000 0.209 693 L C 2.462 179.332 176.870 0.001 0.000 1.083 693 L CA 0.986 55.839 54.840 0.021 0.000 0.752 693 L CB -0.374 41.694 42.059 0.014 0.000 0.899 693 L HN 0.266 nan 8.230 nan 0.000 0.433 694 L N -0.714 120.495 121.223 -0.023 0.000 2.141 694 L HA -0.157 4.186 4.340 0.005 0.000 0.209 694 L C 2.641 179.489 176.870 -0.037 0.000 1.094 694 L CA 0.873 55.678 54.840 -0.058 0.000 0.763 694 L CB -0.275 41.701 42.059 -0.138 0.000 0.908 694 L HN 0.337 nan 8.230 nan 0.000 0.437 695 Q N -0.225 119.574 119.800 -0.002 0.000 2.435 695 Q HA -0.062 4.281 4.340 0.005 0.000 0.207 695 Q C 0.728 176.745 176.000 0.029 0.000 0.956 695 Q CA 0.232 56.056 55.803 0.034 0.000 0.917 695 Q CB 0.061 28.865 28.738 0.110 0.000 0.997 695 Q HN 0.481 nan 8.270 nan 0.000 0.497 696 E N 0.000 120.213 120.200 0.022 0.000 2.725 696 E HA 0.000 4.353 4.350 0.005 0.000 0.291 696 E CA 0.000 56.410 56.400 0.017 0.000 0.976 696 E CB 0.000 29.709 29.700 0.014 0.000 0.812 696 E HN 0.000 nan 8.360 nan 0.000 0.440