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 3fug_1_B DATA FIRST_RESID 687 DATA SEQUENCE HKILHRLLQA 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 0.000 175.461 175.328 0.222 0.000 0.993 687 H CA 0.000 56.141 56.048 0.155 0.000 1.023 687 H CB 0.000 29.846 29.762 0.140 0.000 1.292 688 K N 0.258 120.771 120.400 0.188 0.000 2.057 688 K HA -0.001 4.316 4.320 -0.004 0.000 0.207 688 K C 1.289 177.973 176.600 0.141 0.000 1.049 688 K CA 1.295 57.665 56.287 0.139 0.000 0.931 688 K CB 0.246 32.777 32.500 0.052 0.000 0.714 688 K HN 0.200 nan 8.250 nan 0.000 0.440 689 I N 1.258 121.894 120.570 0.109 0.000 2.179 689 I HA -0.249 3.919 4.170 -0.004 0.000 0.242 689 I C 2.500 178.659 176.117 0.070 0.000 1.088 689 I CA 0.699 62.044 61.300 0.074 0.000 1.357 689 I CB -0.376 37.653 38.000 0.049 0.000 1.051 689 I HN 0.123 nan 8.210 nan 0.000 0.409 690 L N 0.525 121.786 121.223 0.064 0.000 2.012 690 L HA -0.277 4.061 4.340 -0.004 0.000 0.210 690 L C 2.667 179.530 176.870 -0.012 0.000 1.073 690 L CA 2.068 56.905 54.840 -0.005 0.000 0.748 690 L CB -1.050 40.968 42.059 -0.069 0.000 0.891 690 L HN 0.271 nan 8.230 nan 0.000 0.431 691 H N -0.242 118.858 119.070 0.050 0.000 2.319 691 H HA -0.141 4.414 4.556 -0.002 0.000 0.299 691 H C 2.446 177.788 175.328 0.024 0.000 1.092 691 H CA 2.022 58.094 56.048 0.039 0.000 1.302 691 H CB -0.008 29.780 29.762 0.042 0.000 1.373 691 H HN 0.369 nan 8.280 nan 0.000 0.497 692 R N 0.274 120.864 120.500 0.151 0.000 2.091 692 R HA -0.104 4.234 4.340 -0.004 0.000 0.238 692 R C 2.676 179.007 176.300 0.052 0.000 1.136 692 R CA 1.025 57.175 56.100 0.082 0.000 0.959 692 R CB -0.205 30.133 30.300 0.062 0.000 0.856 692 R HN 0.232 nan 8.270 nan 0.000 0.437 693 L N 0.289 121.536 121.223 0.039 0.000 2.156 693 L HA -0.132 4.205 4.340 -0.004 0.000 0.208 693 L C 2.222 179.100 176.870 0.013 0.000 1.095 693 L CA 0.900 55.751 54.840 0.019 0.000 0.770 693 L CB -0.251 41.814 42.059 0.009 0.000 0.914 693 L HN 0.220 nan 8.230 nan 0.000 0.439 694 L N -0.560 120.669 121.223 0.010 0.000 2.156 694 L HA -0.181 4.156 4.340 -0.004 0.000 0.208 694 L C 2.717 179.599 176.870 0.019 0.000 1.095 694 L CA 0.821 55.663 54.840 0.003 0.000 0.770 694 L CB -0.471 41.576 42.059 -0.021 0.000 0.914 694 L HN 0.406 nan 8.230 nan 0.000 0.439 695 Q N 0.821 120.643 119.800 0.037 0.000 2.014 695 Q HA -0.127 4.211 4.340 -0.004 0.000 0.207 695 Q C 0.567 176.581 176.000 0.023 0.000 0.993 695 Q CA 1.777 57.602 55.803 0.036 0.000 0.850 695 Q CB 0.223 28.988 28.738 0.044 0.000 0.916 695 Q HN 0.436 nan 8.270 nan 0.000 0.417 696 A N 0.000 122.832 122.820 0.020 0.000 2.254 696 A HA 0.000 4.318 4.320 -0.004 0.000 0.244 696 A CA 0.000 52.045 52.037 0.014 0.000 0.836 696 A CB 0.000 19.007 19.000 0.012 0.000 0.831 696 A HN 0.000 nan 8.150 nan 0.000 0.486