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 3cal_1_B DATA FIRST_RESID 655 DATA SEQUENCE KGIVTGAVSD HTTVEDTK 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 655 K HA 0.000 nan 4.320 nan 0.000 0.191 655 K C 0.000 176.600 176.600 0.001 0.000 0.988 655 K CA 0.000 56.287 56.287 0.001 0.000 0.838 655 K CB 0.000 32.500 32.500 0.000 0.000 1.064 656 G N 2.077 110.878 108.800 0.001 0.000 2.444 656 G HA2 0.595 4.556 3.960 0.001 0.000 0.268 656 G HA3 0.595 4.556 3.960 0.001 0.000 0.268 656 G C -0.048 174.853 174.900 0.001 0.000 1.203 656 G CA -0.576 44.524 45.100 0.001 0.000 0.835 656 G HN 0.533 nan 8.290 nan 0.000 0.543 657 I N -0.861 119.710 120.570 0.001 0.000 2.646 657 I HA 0.790 4.961 4.170 0.001 0.000 0.299 657 I C -1.082 175.036 176.117 0.002 0.000 1.036 657 I CA -1.220 60.081 61.300 0.001 0.000 1.074 657 I CB 2.382 40.383 38.000 0.001 0.000 1.258 657 I HN 0.205 nan 8.210 nan 0.000 0.430 658 V N 3.268 123.183 119.914 0.002 0.000 2.760 658 V HA 0.568 4.688 4.120 0.001 0.000 0.309 658 V C -0.289 175.807 176.094 0.002 0.000 1.077 658 V CA -0.225 62.076 62.300 0.002 0.000 0.910 658 V CB 2.190 34.014 31.823 0.002 0.000 1.008 658 V HN 0.932 nan 8.190 nan 0.000 0.424 659 T N 2.792 117.348 114.554 0.003 0.000 2.881 659 T HA 0.756 5.107 4.350 0.001 0.000 0.290 659 T C 0.070 174.773 174.700 0.005 0.000 1.000 659 T CA -0.439 61.663 62.100 0.004 0.000 0.978 659 T CB 1.870 70.740 68.868 0.004 0.000 0.997 659 T HN 1.055 nan 8.240 nan 0.000 0.443 660 G N 0.712 109.516 108.800 0.006 0.000 2.533 660 G HA2 0.864 4.824 3.960 0.001 0.000 0.304 660 G HA3 0.864 4.824 3.960 0.001 0.000 0.304 660 G C -1.179 173.727 174.900 0.011 0.000 1.263 660 G CA -0.578 44.527 45.100 0.009 0.000 0.964 660 G HN 0.990 nan 8.290 nan 0.000 0.479 661 A N -0.689 122.141 122.820 0.018 0.000 2.534 661 A HA 0.909 5.230 4.320 0.001 0.000 0.300 661 A C -0.992 176.616 177.584 0.040 0.000 1.223 661 A CA -0.073 51.980 52.037 0.026 0.000 0.666 661 A CB 1.235 20.253 19.000 0.030 0.000 1.316 661 A HN 2.106 nan 8.150 nan 0.000 0.468 662 V N -1.234 118.721 119.914 0.069 0.000 2.789 662 V HA 0.862 4.983 4.120 0.001 0.000 0.311 662 V C -0.091 176.084 176.094 0.135 0.000 1.073 662 V CA -0.050 62.304 62.300 0.090 0.000 0.921 662 V CB 1.048 32.931 31.823 0.101 0.000 1.009 662 V HN 1.581 nan 8.190 nan 0.000 0.426 663 S N 1.006 116.742 115.700 0.061 0.000 2.718 663 S HA 0.611 5.081 4.470 0.001 0.000 0.300 663 S C -0.157 174.398 174.600 -0.075 0.000 1.117 663 S CA -0.058 58.136 58.200 -0.009 0.000 1.002 663 S CB 1.288 64.475 63.200 -0.021 0.000 1.092 663 S HN 1.065 nan 8.310 nan 0.000 0.542 664 D N 0.686 120.962 120.400 -0.207 0.000 2.708 664 D HA -0.162 4.479 4.640 0.001 0.000 0.236 664 D C 0.418 176.640 176.300 -0.130 0.000 1.146 664 D CA 1.421 55.313 54.000 -0.181 0.000 0.662 664 D CB -1.742 39.008 40.800 -0.082 0.000 1.059 664 D HN 0.941 nan 8.370 nan 0.000 0.428 665 H N -2.412 116.658 119.070 -0.000 0.000 2.547 665 H HA 0.299 4.855 4.556 -0.000 0.000 0.266 665 H C 0.271 175.600 175.328 -0.000 0.000 0.988 665 H CA 0.367 56.415 56.048 -0.000 0.000 1.147 665 H CB 0.363 30.125 29.762 -0.000 0.000 1.365 665 H HN 0.003 nan 8.280 nan 0.000 0.589 666 T N 1.373 116.001 114.554 0.124 0.000 2.881 666 T HA 0.501 4.852 4.350 0.001 0.000 0.290 666 T C -0.460 174.262 174.700 0.036 0.000 1.000 666 T CA -0.525 61.654 62.100 0.131 0.000 0.978 666 T CB 2.079 71.070 68.868 0.204 0.000 0.997 666 T HN 0.518 nan 8.240 nan 0.000 0.443 667 T N -0.509 114.065 114.554 0.034 0.000 2.907 667 T HA 0.840 5.190 4.350 0.001 0.000 0.292 667 T C -0.860 173.849 174.700 0.014 0.000 1.043 667 T CA -0.786 61.322 62.100 0.014 0.000 1.003 667 T CB 1.533 70.408 68.868 0.012 0.000 1.084 667 T HN 0.343 nan 8.240 nan 0.000 0.483 668 V N 2.334 122.252 119.914 0.007 0.000 2.638 668 V HA 0.695 4.815 4.120 0.001 0.000 0.306 668 V C -0.524 175.573 176.094 0.004 0.000 1.052 668 V CA -0.785 61.520 62.300 0.007 0.000 0.885 668 V CB 1.535 33.362 31.823 0.006 0.000 0.999 668 V HN 1.149 nan 8.190 nan 0.000 0.424 669 E N 2.089 122.292 120.200 0.004 0.000 2.383 669 E HA 0.584 4.934 4.350 0.001 0.000 0.275 669 E C -1.907 174.695 176.600 0.003 0.000 0.918 669 E CA -0.976 55.426 56.400 0.003 0.000 0.764 669 E CB 2.739 32.441 29.700 0.003 0.000 1.252 669 E HN 0.448 nan 8.360 nan 0.000 0.449 670 D N 1.519 121.921 120.400 0.002 0.000 2.175 670 D HA 0.224 4.865 4.640 0.001 0.000 0.248 670 D C 0.410 176.711 176.300 0.002 0.000 1.047 670 D CA -0.237 53.764 54.000 0.002 0.000 0.883 670 D CB 1.965 42.766 40.800 0.001 0.000 1.180 670 D HN 0.627 nan 8.370 nan 0.000 0.438 671 T N -1.934 112.621 114.554 0.002 0.000 3.043 671 T HA 0.285 4.635 4.350 0.001 0.000 0.272 671 T C 0.494 175.195 174.700 0.001 0.000 0.990 671 T CA -0.059 62.042 62.100 0.002 0.000 0.897 671 T CB 0.655 69.524 68.868 0.002 0.000 1.111 671 T HN 0.212 nan 8.240 nan 0.000 0.529 672 K N 0.000 120.401 120.400 0.001 0.000 0.000 672 K HA 0.000 4.320 4.320 0.001 0.000 0.000 672 K CA 0.000 56.288 56.287 0.001 0.000 0.000 672 K CB 0.000 32.501 32.500 0.001 0.000 0.000 672 K HN 0.000 nan 8.250 nan 0.000 0.000