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 2g5o_1_C 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 0.000 175.333 175.328 0.009 0.000 0.993 687 H CA 0.000 56.019 56.048 -0.049 0.000 1.023 687 H CB 0.000 29.743 29.762 -0.032 0.000 1.292 688 K N 1.494 121.986 120.400 0.154 0.000 2.518 688 K HA 0.101 4.420 4.320 -0.001 0.000 0.276 688 K C 1.302 177.978 176.600 0.126 0.000 0.974 688 K CA -0.077 56.295 56.287 0.142 0.000 0.986 688 K CB 1.417 33.999 32.500 0.138 0.000 0.901 688 K HN 0.099 nan 8.250 nan 0.000 0.497 689 I N 2.014 122.637 120.570 0.087 0.000 2.226 689 I HA -0.291 3.878 4.170 -0.001 0.000 0.245 689 I C 2.130 178.291 176.117 0.074 0.000 1.100 689 I CA 0.839 62.180 61.300 0.068 0.000 1.374 689 I CB -0.205 37.822 38.000 0.045 0.000 1.057 689 I HN 0.591 nan 8.210 nan 0.000 0.413 690 L N 0.672 121.935 121.223 0.068 0.000 2.013 690 L HA -0.318 4.021 4.340 -0.001 0.000 0.212 690 L C 2.486 179.402 176.870 0.077 0.000 1.073 690 L CA 2.120 56.989 54.840 0.049 0.000 0.753 690 L CB -1.007 41.065 42.059 0.021 0.000 0.890 690 L HN 0.252 nan 8.230 nan 0.000 0.432 691 H N -0.791 118.282 119.070 0.005 0.000 2.289 691 H HA -0.199 4.357 4.556 -0.000 0.000 0.296 691 H C 2.423 177.752 175.328 0.001 0.000 1.091 691 H CA 2.127 58.174 56.048 -0.002 0.000 1.274 691 H CB 0.108 29.864 29.762 -0.009 0.000 1.364 691 H HN 0.292 nan 8.280 nan 0.000 0.490 692 R N -0.319 120.287 120.500 0.177 0.000 2.083 692 R HA -0.145 4.194 4.340 -0.001 0.000 0.237 692 R C 2.265 178.608 176.300 0.071 0.000 1.137 692 R CA 1.300 57.453 56.100 0.088 0.000 0.951 692 R CB -0.329 30.003 30.300 0.052 0.000 0.851 692 R HN 0.236 nan 8.270 nan 0.000 0.434 693 L N 0.854 122.114 121.223 0.061 0.000 2.127 693 L HA -0.148 4.191 4.340 -0.001 0.000 0.211 693 L C 2.201 179.092 176.870 0.035 0.000 1.089 693 L CA 1.534 56.397 54.840 0.039 0.000 0.757 693 L CB -0.628 41.449 42.059 0.030 0.000 0.899 693 L HN 0.200 nan 8.230 nan 0.000 0.434 694 L N -1.729 119.520 121.223 0.042 0.000 2.131 694 L HA -0.144 4.195 4.340 -0.001 0.000 0.206 694 L C 2.584 179.477 176.870 0.039 0.000 1.087 694 L CA 0.599 55.455 54.840 0.026 0.000 0.767 694 L CB -0.402 41.656 42.059 -0.001 0.000 0.917 694 L HN 0.302 nan 8.230 nan 0.000 0.441 695 Q N -0.014 119.827 119.800 0.070 0.000 2.084 695 Q HA -0.096 4.244 4.340 -0.001 0.000 0.202 695 Q C 0.367 176.389 176.000 0.036 0.000 0.978 695 Q CA 0.961 56.800 55.803 0.061 0.000 0.844 695 Q CB -0.156 28.626 28.738 0.074 0.000 0.898 695 Q HN 0.522 nan 8.270 nan 0.000 0.426 696 D N 0.000 120.420 120.400 0.033 0.000 6.856 696 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 696 D CA 0.000 54.013 54.000 0.022 0.000 0.868 696 D CB 0.000 40.813 40.800 0.021 0.000 0.688 696 D HN 0.000 nan 8.370 nan 0.000 0.683