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 2obo_1_D DATA FIRST_RESID 20 DATA SEQUENCE KGSVVIVGRI VLSGKPA 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 20 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 20 K C 0.000 176.600 176.600 -0.000 0.000 0.988 20 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 20 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 21 G N 0.953 109.753 108.800 -0.000 0.000 2.661 21 G HA2 0.359 4.319 3.960 -0.000 0.000 0.292 21 G HA3 0.359 4.319 3.960 -0.000 0.000 0.292 21 G C -0.614 174.286 174.900 -0.000 0.000 0.781 21 G CA -0.028 45.072 45.100 -0.000 0.000 1.860 21 G HN 0.432 8.722 8.290 -0.000 0.000 0.512 22 S N -0.260 115.440 115.700 -0.000 0.000 2.786 22 S HA 0.643 5.113 4.470 -0.000 0.000 0.307 22 S C -0.039 174.561 174.600 -0.000 0.000 1.121 22 S CA -0.548 57.652 58.200 -0.000 0.000 0.975 22 S CB 1.780 64.980 63.200 -0.000 0.000 1.220 22 S HN 0.300 8.610 8.310 -0.000 0.000 0.550 23 V N 2.342 122.256 119.914 -0.000 0.000 2.398 23 V HA 0.527 4.647 4.120 -0.000 0.000 0.286 23 V C -0.376 175.718 176.094 -0.000 0.000 1.026 23 V CA -0.693 61.607 62.300 -0.000 0.000 0.868 23 V CB 1.099 32.922 31.823 -0.000 0.000 0.982 23 V HN 0.656 8.846 8.190 -0.000 0.000 0.443 24 V N 3.275 123.189 119.914 -0.000 0.000 2.459 24 V HA 0.631 4.751 4.120 -0.000 0.000 0.295 24 V C -0.224 175.870 176.094 -0.000 0.000 1.029 24 V CA -0.741 61.559 62.300 -0.000 0.000 0.874 24 V CB 1.449 33.272 31.823 -0.000 0.000 0.985 24 V HN 0.669 8.859 8.190 -0.000 0.000 0.438 25 I N 5.116 125.686 120.570 -0.000 0.000 2.436 25 I HA 0.160 4.330 4.170 -0.000 0.000 0.289 25 I C 1.134 177.251 176.117 -0.000 0.000 1.083 25 I CA -0.080 61.220 61.300 -0.000 0.000 1.372 25 I CB 1.636 39.636 38.000 -0.000 0.000 1.408 25 I HN 0.769 8.979 8.210 -0.000 0.000 0.516 26 V N 2.787 122.701 119.914 -0.000 0.000 3.621 26 V HA 0.606 4.726 4.120 -0.000 0.000 0.285 26 V C 0.678 176.772 176.094 -0.000 0.000 1.346 26 V CA 0.314 62.614 62.300 -0.000 0.000 1.104 26 V CB -0.360 31.463 31.823 -0.000 0.000 0.913 26 V HN 0.820 9.010 8.190 -0.000 0.000 0.432 27 G N -0.044 108.756 108.800 -0.000 0.000 2.451 27 G HA2 0.697 4.657 3.960 -0.000 0.000 0.292 27 G HA3 0.697 4.657 3.960 -0.000 0.000 0.292 27 G C -1.640 173.260 174.900 -0.000 0.000 1.427 27 G CA -1.144 43.956 45.100 -0.000 0.000 0.792 27 G HN 0.239 8.529 8.290 -0.000 0.000 0.498 28 R N -1.061 119.439 120.500 -0.000 0.000 2.740 28 R HA 0.701 5.041 4.340 -0.000 0.000 0.273 28 R C -1.068 175.232 176.300 -0.000 0.000 0.998 28 R CA -0.700 55.400 56.100 -0.000 0.000 0.900 28 R CB 2.692 32.992 30.300 -0.000 0.000 1.223 28 R HN 0.424 8.694 8.270 -0.000 0.000 0.466 29 I N 1.647 122.217 120.570 -0.000 0.000 2.436 29 I HA 0.313 4.483 4.170 -0.000 0.000 0.289 29 I C -0.880 175.237 176.117 -0.000 0.000 1.010 29 I CA -1.048 60.252 61.300 -0.000 0.000 1.098 29 I CB 2.295 40.295 38.000 -0.000 0.000 1.266 29 I HN 0.255 8.465 8.210 -0.000 0.000 0.434 30 V N 7.767 127.681 119.914 -0.000 0.000 2.311 30 V HA 0.275 4.395 4.120 -0.000 0.000 0.275 30 V C 0.893 176.987 176.094 -0.000 0.000 1.022 30 V CA -0.208 62.092 62.300 -0.000 0.000 0.830 30 V CB 1.082 32.905 31.823 -0.000 0.000 1.012 30 V HN 0.735 8.925 8.190 -0.000 0.000 0.452 31 L N 4.607 125.830 121.223 -0.000 0.000 2.189 31 L HA -0.108 4.232 4.340 -0.000 0.000 0.214 31 L C 2.391 179.261 176.870 -0.000 0.000 1.097 31 L CA 1.844 56.684 54.840 -0.000 0.000 0.764 31 L CB -0.471 41.588 42.059 -0.000 0.000 0.900 31 L HN 0.888 9.118 8.230 -0.000 0.000 0.436 32 S N -1.056 114.644 115.700 -0.000 0.000 2.527 32 S HA 0.135 4.605 4.470 -0.000 0.000 0.222 32 S C 1.652 176.252 174.600 -0.000 0.000 0.985 32 S CA 0.398 58.598 58.200 -0.000 0.000 0.921 32 S CB 0.392 63.592 63.200 -0.000 0.000 0.772 32 S HN 0.544 8.854 8.310 -0.000 0.000 0.529 33 G N 1.521 110.321 108.800 -0.000 0.000 2.179 33 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.260 33 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.260 33 G C 0.030 174.930 174.900 -0.000 0.000 0.977 33 G CA 0.252 45.352 45.100 -0.000 0.000 0.641 33 G HN 0.738 9.028 8.290 -0.000 0.000 0.533 34 K N 2.031 122.431 120.400 -0.000 0.000 2.466 34 K HA 0.258 4.578 4.320 -0.000 0.000 0.278 34 K C -0.680 175.920 176.600 -0.000 0.000 1.048 34 K CA -0.217 56.070 56.287 -0.000 0.000 1.088 34 K CB 0.570 33.070 32.500 -0.000 0.000 0.884 34 K HN 0.330 8.580 8.250 -0.000 0.000 0.478 35 P HA 0.195 4.615 4.420 -0.000 0.000 0.293 35 P C -0.861 176.439 177.300 -0.000 0.000 1.304 35 P CA -0.665 62.435 63.100 -0.000 0.000 0.767 35 P CB 0.815 32.515 31.700 -0.000 0.000 1.247 36 A N 0.000 122.820 122.820 -0.000 0.000 0.000 36 A HA 0.000 4.320 4.320 -0.000 0.000 0.000 36 A CA 0.000 52.037 52.037 -0.000 0.000 0.000 36 A CB 0.000 19.000 19.000 -0.000 0.000 0.000 36 A HN 0.000 8.150 8.150 -0.000 0.000 0.000