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 2p1v_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 0.000 175.443 175.328 0.191 0.000 0.993 687 H CA 0.000 56.134 56.048 0.144 0.000 1.023 687 H CB 0.000 29.861 29.762 0.165 0.000 1.292 688 K N 0.128 120.626 120.400 0.165 0.000 2.057 688 K HA 0.027 4.350 4.320 0.006 0.000 0.206 688 K C 1.339 178.018 176.600 0.131 0.000 1.050 688 K CA 1.118 57.476 56.287 0.119 0.000 0.935 688 K CB 0.316 32.842 32.500 0.044 0.000 0.715 688 K HN 0.170 nan 8.250 nan 0.000 0.439 689 I N 1.286 121.918 120.570 0.104 0.000 2.142 689 I HA -0.259 3.915 4.170 0.006 0.000 0.240 689 I C 2.483 178.644 176.117 0.072 0.000 1.078 689 I CA 0.838 62.182 61.300 0.073 0.000 1.343 689 I CB -0.346 37.685 38.000 0.051 0.000 1.046 689 I HN 0.116 nan 8.210 nan 0.000 0.405 690 L N 0.229 121.495 121.223 0.071 0.000 2.012 690 L HA -0.269 4.074 4.340 0.006 0.000 0.210 690 L C 2.665 179.535 176.870 -0.000 0.000 1.073 690 L CA 2.030 56.877 54.840 0.011 0.000 0.748 690 L CB -0.965 41.071 42.059 -0.038 0.000 0.891 690 L HN 0.277 nan 8.230 nan 0.000 0.431 691 H N -0.322 118.777 119.070 0.048 0.000 2.352 691 H HA -0.152 4.406 4.556 0.003 0.000 0.299 691 H C 2.445 177.788 175.328 0.024 0.000 1.097 691 H CA 2.043 58.114 56.048 0.039 0.000 1.311 691 H CB 0.089 29.877 29.762 0.044 0.000 1.377 691 H HN 0.362 nan 8.280 nan 0.000 0.504 692 R N 0.091 120.678 120.500 0.146 0.000 2.075 692 R HA -0.061 4.282 4.340 0.006 0.000 0.232 692 R C 2.670 179.000 176.300 0.051 0.000 1.126 692 R CA 0.835 56.984 56.100 0.082 0.000 0.963 692 R CB -0.099 30.238 30.300 0.062 0.000 0.858 692 R HN 0.219 nan 8.270 nan 0.000 0.435 693 L N 0.225 121.470 121.223 0.037 0.000 2.109 693 L HA -0.106 4.238 4.340 0.006 0.000 0.207 693 L C 2.168 179.043 176.870 0.009 0.000 1.086 693 L CA 0.873 55.724 54.840 0.018 0.000 0.760 693 L CB -0.242 41.822 42.059 0.009 0.000 0.910 693 L HN 0.188 nan 8.230 nan 0.000 0.437 694 L N -0.433 120.791 121.223 0.001 0.000 2.217 694 L HA -0.178 4.165 4.340 0.006 0.000 0.211 694 L C 2.743 179.620 176.870 0.011 0.000 1.107 694 L CA 0.856 55.691 54.840 -0.009 0.000 0.783 694 L CB -0.457 41.575 42.059 -0.046 0.000 0.919 694 L HN 0.403 nan 8.230 nan 0.000 0.442 695 Q N 1.072 120.892 119.800 0.032 0.000 2.050 695 Q HA -0.080 4.264 4.340 0.006 0.000 0.202 695 Q C 0.457 176.472 176.000 0.024 0.000 0.980 695 Q CA 1.908 57.734 55.803 0.038 0.000 0.840 695 Q CB 0.026 28.796 28.738 0.053 0.000 0.898 695 Q HN 0.560 nan 8.270 nan 0.000 0.424 696 D N 0.000 120.412 120.400 0.020 0.000 6.856 696 D HA 0.000 4.643 4.640 0.006 0.000 0.175 696 D CA 0.000 54.008 54.000 0.014 0.000 0.868 696 D CB 0.000 40.807 40.800 0.011 0.000 0.688 696 D HN 0.000 nan 8.370 nan 0.000 0.683