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 3mbe_1_P DATA FIRST_RESID 10 DATA SEQUENCE GAMKRHGLDN YRGYSLG 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 10 G HA2 0.000 nan 3.960 nan 0.000 0.244 10 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 10 G C 0.000 174.904 174.900 0.007 0.000 0.946 10 G CA 0.000 45.105 45.100 0.008 0.000 0.502 11 A N 2.190 125.014 122.820 0.007 0.000 2.310 11 A HA 0.682 5.002 4.320 -0.000 0.000 0.300 11 A C 0.973 178.560 177.584 0.005 0.000 1.269 11 A CA -0.328 51.711 52.037 0.004 0.000 0.909 11 A CB 0.189 19.191 19.000 0.003 0.000 1.144 11 A HN 0.430 nan 8.150 nan 0.000 0.540 12 M N 2.320 121.919 119.600 -0.001 0.000 2.234 12 M HA 0.035 4.515 4.480 -0.000 0.000 0.326 12 M C 0.693 176.988 176.300 -0.008 0.000 1.077 12 M CA 1.207 56.503 55.300 -0.007 0.000 1.052 12 M CB -0.456 32.127 32.600 -0.028 0.000 1.607 12 M HN 0.840 nan 8.290 nan 0.000 0.445 13 K N 1.631 122.031 120.400 -0.001 0.000 2.261 13 K HA 0.747 5.067 4.320 -0.000 0.000 0.242 13 K C -0.724 175.860 176.600 -0.026 0.000 1.083 13 K CA -1.126 55.167 56.287 0.010 0.000 0.880 13 K CB 1.913 34.444 32.500 0.052 0.000 1.353 13 K HN 0.542 nan 8.250 nan 0.000 0.486 14 R N 0.826 121.340 120.500 0.023 0.000 2.407 14 R HA 0.277 4.617 4.340 -0.000 0.000 0.303 14 R C -0.813 175.581 176.300 0.157 0.000 0.981 14 R CA -0.394 55.706 56.100 0.001 0.000 0.905 14 R CB 0.818 31.122 30.300 0.006 0.000 1.099 14 R HN 0.695 nan 8.270 nan 0.000 0.459 15 H N 0.500 119.567 119.070 -0.004 0.000 2.544 15 H HA 0.477 5.033 4.556 0.000 0.000 0.342 15 H C 0.036 175.358 175.328 -0.010 0.000 1.185 15 H CA -1.256 54.789 56.048 -0.006 0.000 1.264 15 H CB 1.997 31.758 29.762 -0.002 0.000 1.607 15 H HN 0.747 nan 8.280 nan 0.000 0.550 16 G N 1.901 110.768 108.800 0.111 0.000 3.025 16 G HA2 0.275 4.235 3.960 -0.000 0.000 0.305 16 G HA3 0.275 4.235 3.960 -0.000 0.000 0.305 16 G C -0.604 174.295 174.900 -0.001 0.000 1.568 16 G CA -0.698 44.426 45.100 0.041 0.000 0.916 16 G HN 0.544 nan 8.290 nan 0.000 0.502 17 L N 1.780 123.005 121.223 0.003 0.000 4.444 17 L HA -0.181 4.159 4.340 -0.000 0.000 0.550 17 L C -0.203 176.606 176.870 -0.101 0.000 1.072 17 L CA 0.746 55.566 54.840 -0.033 0.000 0.526 17 L CB 0.078 42.125 42.059 -0.020 0.000 0.633 17 L HN 0.445 nan 8.230 nan 0.000 1.083 18 D N 2.707 122.996 120.400 -0.185 0.000 2.225 18 D HA 0.250 4.890 4.640 -0.000 0.000 0.249 18 D C 0.069 176.040 176.300 -0.547 0.000 1.052 18 D CA -0.342 53.445 54.000 -0.355 0.000 0.909 18 D CB 1.422 41.959 40.800 -0.439 0.000 1.186 18 D HN 0.597 nan 8.370 nan 0.000 0.431 19 N N 0.420 118.852 118.700 -0.447 0.000 2.392 19 N HA 0.288 5.028 4.740 -0.000 0.000 0.283 19 N C -1.412 173.897 175.510 -0.335 0.000 1.003 19 N CA -0.613 52.218 53.050 -0.366 0.000 0.892 19 N CB 0.856 39.255 38.487 -0.148 0.000 1.193 19 N HN 0.174 nan 8.380 nan 0.000 0.487 20 Y N 0.818 121.124 120.300 0.009 0.000 2.376 20 Y HA 0.431 4.981 4.550 -0.000 0.000 0.325 20 Y C 0.836 176.746 175.900 0.017 0.000 1.199 20 Y CA -0.903 57.205 58.100 0.012 0.000 1.206 20 Y CB 1.023 39.490 38.460 0.012 0.000 1.229 20 Y HN 0.338 nan 8.280 nan 0.000 0.480 21 R N 0.451 121.068 120.500 0.194 0.000 2.441 21 R HA 0.497 4.837 4.340 -0.000 0.000 0.284 21 R C 0.239 176.612 176.300 0.121 0.000 1.070 21 R CA -0.245 55.927 56.100 0.120 0.000 1.047 21 R CB 0.541 30.898 30.300 0.096 0.000 1.016 21 R HN 0.903 nan 8.270 nan 0.000 0.477 22 G N 0.980 109.839 108.800 0.099 0.000 2.434 22 G HA2 0.164 4.124 3.960 -0.000 0.000 0.330 22 G HA3 0.164 4.124 3.960 -0.000 0.000 0.330 22 G C -1.252 173.733 174.900 0.142 0.000 1.155 22 G CA -0.443 44.722 45.100 0.108 0.000 0.917 22 G HN 0.490 nan 8.290 nan 0.000 0.493 23 Y N 1.370 121.678 120.300 0.013 0.000 2.811 23 Y HA 0.156 4.706 4.550 0.000 0.000 0.334 23 Y C 1.443 177.348 175.900 0.009 0.000 1.247 23 Y CA 0.292 58.397 58.100 0.008 0.000 1.526 23 Y CB 1.071 39.533 38.460 0.003 0.000 1.284 23 Y HN 0.534 nan 8.280 nan 0.000 0.586 24 S N 4.656 120.087 115.700 -0.447 0.000 3.429 24 S HA 0.258 4.728 4.470 -0.000 0.000 0.237 24 S C -0.002 174.226 174.600 -0.620 0.000 1.037 24 S CA 0.366 58.304 58.200 -0.436 0.000 0.806 24 S CB -0.093 63.014 63.200 -0.154 0.000 0.882 24 S HN 1.086 nan 8.310 nan 0.000 0.556 25 L N 1.295 122.265 121.223 -0.421 0.000 2.349 25 L HA 0.328 4.668 4.340 -0.000 0.000 0.689 25 L C -0.060 176.748 176.870 -0.104 0.000 1.055 25 L CA 1.582 56.300 54.840 -0.204 0.000 1.394 25 L CB -1.316 40.578 42.059 -0.274 0.000 2.124 25 L HN 1.845 nan 8.230 nan 0.000 0.975 26 G N 0.000 108.776 108.800 -0.040 0.000 0.000 26 G HA2 0.000 3.960 3.960 -0.000 0.000 0.000 26 G HA3 0.000 3.960 3.960 -0.000 0.000 0.000 26 G CA 0.000 45.084 45.100 -0.027 0.000 0.000 26 G HN 0.000 nan 8.290 nan 0.000 0.000