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 2p1u_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 0.000 175.458 175.328 0.216 0.000 0.993 687 H CA 0.000 56.139 56.048 0.152 0.000 1.023 687 H CB 0.000 29.837 29.762 0.125 0.000 1.292 688 K N 0.515 121.024 120.400 0.182 0.000 2.057 688 K HA 0.010 4.333 4.320 0.005 0.000 0.206 688 K C 1.215 177.898 176.600 0.139 0.000 1.050 688 K CA 1.221 57.587 56.287 0.131 0.000 0.935 688 K CB 0.314 32.846 32.500 0.054 0.000 0.715 688 K HN 0.257 nan 8.250 nan 0.000 0.439 689 I N 1.043 121.679 120.570 0.111 0.000 2.202 689 I HA -0.226 3.947 4.170 0.005 0.000 0.242 689 I C 2.465 178.625 176.117 0.070 0.000 1.091 689 I CA 0.571 61.915 61.300 0.074 0.000 1.368 689 I CB -0.288 37.742 38.000 0.050 0.000 1.058 689 I HN 0.124 nan 8.210 nan 0.000 0.410 690 L N 0.529 121.793 121.223 0.067 0.000 1.994 690 L HA -0.259 4.084 4.340 0.005 0.000 0.208 690 L C 2.673 179.538 176.870 -0.008 0.000 1.071 690 L CA 2.051 56.891 54.840 0.000 0.000 0.745 690 L CB -1.086 40.938 42.059 -0.059 0.000 0.892 690 L HN 0.260 nan 8.230 nan 0.000 0.431 691 H N -0.225 118.875 119.070 0.050 0.000 2.319 691 H HA -0.173 4.384 4.556 0.002 0.000 0.297 691 H C 2.446 177.788 175.328 0.024 0.000 1.097 691 H CA 2.099 58.170 56.048 0.038 0.000 1.285 691 H CB -0.015 29.771 29.762 0.040 0.000 1.368 691 H HN 0.365 nan 8.280 nan 0.000 0.495 692 R N 0.205 120.795 120.500 0.149 0.000 2.081 692 R HA -0.076 4.267 4.340 0.005 0.000 0.235 692 R C 2.695 179.026 176.300 0.052 0.000 1.131 692 R CA 0.913 57.063 56.100 0.082 0.000 0.960 692 R CB -0.170 30.167 30.300 0.062 0.000 0.856 692 R HN 0.221 nan 8.270 nan 0.000 0.436 693 L N 0.278 121.524 121.223 0.040 0.000 2.156 693 L HA -0.120 4.224 4.340 0.005 0.000 0.208 693 L C 2.169 179.047 176.870 0.014 0.000 1.095 693 L CA 0.859 55.711 54.840 0.020 0.000 0.770 693 L CB -0.190 41.875 42.059 0.011 0.000 0.914 693 L HN 0.209 nan 8.230 nan 0.000 0.439 694 L N -0.876 120.354 121.223 0.012 0.000 2.131 694 L HA -0.161 4.183 4.340 0.005 0.000 0.206 694 L C 2.604 179.485 176.870 0.019 0.000 1.087 694 L CA 0.646 55.488 54.840 0.003 0.000 0.767 694 L CB -0.241 41.805 42.059 -0.021 0.000 0.917 694 L HN 0.249 nan 8.230 nan 0.000 0.441 695 Q N 0.850 120.672 119.800 0.038 0.000 2.046 695 Q HA -0.055 4.288 4.340 0.005 0.000 0.200 695 Q C 0.669 176.684 176.000 0.025 0.000 0.975 695 Q CA 1.915 57.741 55.803 0.039 0.000 0.836 695 Q CB -0.022 28.747 28.738 0.052 0.000 0.896 695 Q HN 0.531 nan 8.270 nan 0.000 0.428 696 D N 0.000 120.414 120.400 0.024 0.000 6.856 696 D HA 0.000 4.643 4.640 0.005 0.000 0.175 696 D CA 0.000 54.010 54.000 0.017 0.000 0.868 696 D CB 0.000 40.810 40.800 0.017 0.000 0.688 696 D HN 0.000 nan 8.370 nan 0.000 0.683