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 3kwy_1_B DATA FIRST_RESID 687 DATA SEQUENCE HKILHRLLQD 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 0.000 175.449 175.328 0.202 0.000 0.993 687 H CA 0.000 56.135 56.048 0.146 0.000 1.023 687 H CB 0.000 29.862 29.762 0.167 0.000 1.292 688 K N 0.666 121.155 120.400 0.148 0.000 2.026 688 K HA -0.071 4.252 4.320 0.005 0.000 0.208 688 K C 1.185 177.865 176.600 0.133 0.000 1.048 688 K CA 1.712 58.060 56.287 0.103 0.000 0.929 688 K CB 0.119 32.638 32.500 0.031 0.000 0.713 688 K HN 0.357 nan 8.250 nan 0.000 0.439 689 I N 1.224 121.859 120.570 0.108 0.000 2.127 689 I HA -0.262 3.911 4.170 0.005 0.000 0.241 689 I C 2.520 178.685 176.117 0.080 0.000 1.075 689 I CA 0.882 62.229 61.300 0.078 0.000 1.334 689 I CB -0.358 37.676 38.000 0.056 0.000 1.040 689 I HN 0.124 nan 8.210 nan 0.000 0.405 690 L N 0.198 121.474 121.223 0.088 0.000 2.046 690 L HA -0.248 4.095 4.340 0.005 0.000 0.208 690 L C 2.640 179.517 176.870 0.012 0.000 1.077 690 L CA 2.000 56.857 54.840 0.029 0.000 0.747 690 L CB -0.919 41.132 42.059 -0.013 0.000 0.896 690 L HN 0.259 nan 8.230 nan 0.000 0.432 691 H N -0.087 119.014 119.070 0.051 0.000 2.290 691 H HA -0.141 4.417 4.556 0.003 0.000 0.298 691 H C 2.420 177.763 175.328 0.024 0.000 1.087 691 H CA 2.185 58.257 56.048 0.040 0.000 1.291 691 H CB 0.018 29.805 29.762 0.042 0.000 1.369 691 H HN 0.338 nan 8.280 nan 0.000 0.492 692 R N 0.277 120.871 120.500 0.155 0.000 2.105 692 R HA -0.114 4.229 4.340 0.005 0.000 0.239 692 R C 2.664 178.996 176.300 0.053 0.000 1.135 692 R CA 1.062 57.213 56.100 0.084 0.000 0.967 692 R CB -0.218 30.119 30.300 0.062 0.000 0.861 692 R HN 0.237 nan 8.270 nan 0.000 0.442 693 L N 0.157 121.405 121.223 0.042 0.000 2.156 693 L HA -0.108 4.235 4.340 0.005 0.000 0.208 693 L C 2.165 179.041 176.870 0.010 0.000 1.095 693 L CA 0.855 55.708 54.840 0.020 0.000 0.770 693 L CB -0.224 41.842 42.059 0.013 0.000 0.914 693 L HN 0.184 nan 8.230 nan 0.000 0.439 694 L N -0.557 120.668 121.223 0.003 0.000 2.179 694 L HA -0.160 4.183 4.340 0.005 0.000 0.208 694 L C 2.639 179.514 176.870 0.007 0.000 1.096 694 L CA 0.714 55.547 54.840 -0.011 0.000 0.779 694 L CB -0.277 41.753 42.059 -0.049 0.000 0.922 694 L HN 0.309 nan 8.230 nan 0.000 0.443 695 Q N 0.015 119.832 119.800 0.028 0.000 2.016 695 Q HA -0.082 4.261 4.340 0.005 0.000 0.200 695 Q C -0.255 175.758 176.000 0.022 0.000 0.978 695 Q CA 1.619 57.443 55.803 0.033 0.000 0.833 695 Q CB 0.368 29.137 28.738 0.052 0.000 0.895 695 Q HN 0.349 nan 8.270 nan 0.000 0.427 696 D N 0.000 120.412 120.400 0.020 0.000 6.856 696 D HA 0.000 4.643 4.640 0.005 0.000 0.175 696 D CA 0.000 54.009 54.000 0.014 0.000 0.868 696 D CB 0.000 40.807 40.800 0.012 0.000 0.688 696 D HN 0.000 nan 8.370 nan 0.000 0.683