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 3erd_1_C DATA FIRST_RESID 687 DATA SEQUENCE HKILHRLLQD SS 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 0.000 175.359 175.328 0.052 0.000 0.993 687 H CA 0.000 56.077 56.048 0.049 0.000 1.023 687 H CB 0.000 29.800 29.762 0.063 0.000 1.292 688 K N 0.757 121.173 120.400 0.026 0.000 2.054 688 K HA 0.392 4.712 4.320 0.001 0.000 0.207 688 K C 2.116 178.754 176.600 0.064 0.000 1.031 688 K CA 1.096 57.394 56.287 0.018 0.000 0.952 688 K CB -0.743 31.753 32.500 -0.007 0.000 0.775 688 K HN 0.527 nan 8.250 nan 0.000 0.447 689 I N 0.800 121.396 120.570 0.043 0.000 2.151 689 I HA -0.242 3.929 4.170 0.001 0.000 0.243 689 I C 2.672 178.822 176.117 0.054 0.000 1.080 689 I CA 1.403 62.729 61.300 0.042 0.000 1.339 689 I CB -0.277 37.739 38.000 0.026 0.000 1.039 689 I HN 0.316 nan 8.210 nan 0.000 0.409 690 L N 0.571 121.829 121.223 0.058 0.000 2.046 690 L HA -0.257 4.084 4.340 0.001 0.000 0.208 690 L C 2.539 179.445 176.870 0.059 0.000 1.077 690 L CA 2.030 56.899 54.840 0.047 0.000 0.747 690 L CB -0.914 41.170 42.059 0.042 0.000 0.896 690 L HN 0.186 nan 8.230 nan 0.000 0.432 691 H N -0.383 118.687 119.070 -0.000 0.000 2.265 691 H HA -0.225 4.331 4.556 -0.000 0.000 0.295 691 H C 2.537 177.865 175.328 -0.000 0.000 1.084 691 H CA 2.577 58.625 56.048 -0.000 0.000 1.261 691 H CB -0.023 29.738 29.762 -0.000 0.000 1.360 691 H HN 0.299 nan 8.280 nan 0.000 0.487 692 R N -0.217 120.380 120.500 0.162 0.000 2.073 692 R HA -0.135 4.206 4.340 0.001 0.000 0.234 692 R C 2.003 178.324 176.300 0.036 0.000 1.134 692 R CA 1.670 57.823 56.100 0.088 0.000 0.952 692 R CB -0.330 30.010 30.300 0.068 0.000 0.850 692 R HN 0.277 nan 8.270 nan 0.000 0.433 693 L N 0.946 122.186 121.223 0.028 0.000 2.131 693 L HA -0.118 4.223 4.340 0.001 0.000 0.210 693 L C 2.207 179.073 176.870 -0.007 0.000 1.092 693 L CA 1.431 56.277 54.840 0.010 0.000 0.759 693 L CB -0.386 41.679 42.059 0.010 0.000 0.903 693 L HN 0.277 nan 8.230 nan 0.000 0.435 694 L N -1.906 119.303 121.223 -0.024 0.000 2.240 694 L HA -0.156 4.185 4.340 0.001 0.000 0.211 694 L C 2.476 179.313 176.870 -0.055 0.000 1.106 694 L CA 0.687 55.496 54.840 -0.052 0.000 0.793 694 L CB -0.156 41.846 42.059 -0.095 0.000 0.927 694 L HN 0.341 nan 8.230 nan 0.000 0.446 695 Q N -0.032 119.741 119.800 -0.046 0.000 2.049 695 Q HA -0.135 4.205 4.340 0.001 0.000 0.198 695 Q C 0.079 176.073 176.000 -0.010 0.000 0.971 695 Q CA 0.569 56.355 55.803 -0.028 0.000 0.833 695 Q CB 0.131 28.876 28.738 0.011 0.000 0.896 695 Q HN 0.311 nan 8.270 nan 0.000 0.434 696 D N -0.193 120.206 120.400 -0.002 0.000 3.061 696 D HA -0.118 4.523 4.640 0.001 0.000 0.226 696 D C 0.592 176.890 176.300 -0.004 0.000 1.168 696 D CA 0.662 54.662 54.000 0.001 0.000 0.822 696 D CB 0.646 41.447 40.800 0.002 0.000 1.152 696 D HN 0.369 nan 8.370 nan 0.000 0.555 697 S N 1.767 117.466 115.700 -0.002 0.000 2.357 697 S HA 0.529 4.999 4.470 0.001 0.000 0.209 697 S C 1.036 175.635 174.600 -0.002 0.000 1.023 697 S CA 1.270 59.468 58.200 -0.003 0.000 0.933 697 S CB 0.030 63.228 63.200 -0.002 0.000 0.897 697 S HN 0.713 nan 8.310 nan 0.000 0.529 698 S N 0.000 115.700 115.700 -0.000 0.000 2.498 698 S HA 0.000 4.471 4.470 0.001 0.000 0.327 698 S CA 0.000 nan 58.200 nan 0.000 1.107 698 S CB 0.000 nan 63.200 nan 0.000 0.593 698 S HN 0.000 nan 8.310 nan 0.000 0.517