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 1wlp_1_A DATA FIRST_RESID 1 DATA SEQUENCE GPLGSKQPPS NPPPRPPAEA RKKPS 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 1 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.900 174.900 -0.000 0.000 0.946 1 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 2 P HA 0.150 4.570 4.420 -0.000 0.000 0.260 2 P C -0.756 176.544 177.300 -0.000 0.000 1.207 2 P CA -0.176 62.924 63.100 -0.000 0.000 0.780 2 P CB 0.698 32.398 31.700 -0.000 0.000 0.789 3 L N 2.028 123.251 121.223 -0.000 0.000 2.858 3 L HA 0.193 4.533 4.340 -0.000 0.000 0.251 3 L C 1.094 177.964 176.870 -0.000 0.000 1.149 3 L CA -0.410 54.430 54.840 -0.000 0.000 0.955 3 L CB 0.645 42.704 42.059 -0.000 0.000 1.289 3 L HN 0.380 8.610 8.230 -0.000 0.000 0.542 4 G N -1.183 107.617 108.800 -0.000 0.000 2.104 4 G HA2 0.030 3.990 3.960 -0.000 0.000 0.055 4 G HA3 0.030 3.990 3.960 -0.000 0.000 0.055 4 G C -1.029 173.871 174.900 -0.000 0.000 0.815 4 G CA -0.187 44.913 45.100 -0.000 0.000 1.125 4 G HN -0.352 7.881 8.290 -0.000 0.058 0.379 5 S N -0.006 115.694 115.700 -0.000 0.000 2.661 5 S HA 0.239 4.709 4.470 -0.000 0.000 0.285 5 S C -1.101 173.499 174.600 -0.000 0.000 1.138 5 S CA -1.021 57.179 58.200 -0.000 0.000 0.855 5 S CB 1.627 64.827 63.200 -0.000 0.000 1.136 5 S HN -0.011 8.299 8.310 -0.000 0.000 0.484 6 K N 2.180 122.580 120.400 -0.000 0.000 2.361 6 K HA -0.050 4.270 4.320 -0.000 0.000 0.283 6 K C -0.570 176.030 176.600 -0.000 0.000 1.078 6 K CA 0.563 56.849 56.287 -0.000 0.000 1.041 6 K CB 0.049 32.550 32.500 -0.000 0.000 0.932 6 K HN 0.048 8.298 8.250 -0.000 0.000 0.462 7 Q N 5.905 125.705 119.800 -0.000 0.000 2.373 7 Q HA 0.089 4.429 4.340 -0.000 0.000 0.255 7 Q C -1.375 174.625 176.000 -0.000 0.000 0.980 7 Q CA -1.698 54.105 55.803 -0.000 0.000 0.882 7 Q CB 0.116 28.854 28.738 -0.000 0.000 1.249 7 Q HN 0.100 8.370 8.270 -0.000 0.000 0.438 8 P HA 0.234 4.654 4.420 -0.000 0.000 0.284 8 P C -2.299 175.001 177.300 -0.000 0.000 1.258 8 P CA -1.629 61.471 63.100 -0.000 0.000 0.824 8 P CB -0.415 31.285 31.700 -0.000 0.000 1.038 9 P HA -0.002 4.418 4.420 -0.000 0.000 0.267 9 P C -0.597 176.703 177.300 -0.000 0.000 1.201 9 P CA -0.064 63.036 63.100 -0.000 0.000 0.775 9 P CB 0.776 32.476 31.700 -0.000 0.000 0.854 10 S N -0.548 115.152 115.700 -0.000 0.000 2.607 10 S HA -0.077 4.393 4.470 -0.000 0.000 0.224 10 S C -0.784 173.816 174.600 -0.000 0.000 0.969 10 S CA 0.741 58.941 58.200 -0.000 0.000 0.927 10 S CB -0.245 62.955 63.200 -0.000 0.000 0.772 10 S HN 0.214 8.524 8.310 -0.000 0.000 0.533 11 N N 0.476 119.176 118.700 -0.000 0.000 2.410 11 N HA 0.324 5.064 4.740 -0.000 0.000 0.287 11 N C -2.775 172.735 175.510 -0.000 0.000 1.044 11 N CA -2.292 50.758 53.050 -0.000 0.000 0.881 11 N CB -0.064 38.423 38.487 -0.000 0.000 1.405 11 N HN -0.607 7.686 8.380 -0.000 0.087 0.490 12 P HA 0.078 4.498 4.420 -0.000 0.000 0.269 12 P C -1.924 175.376 177.300 -0.000 0.000 1.211 12 P CA -0.812 62.288 63.100 -0.000 0.000 0.781 12 P CB -0.028 31.672 31.700 -0.000 0.000 0.877 13 P HA 0.163 4.583 4.420 -0.000 0.000 0.279 13 P C -1.857 175.443 177.300 -0.000 0.000 1.239 13 P CA -1.598 61.502 63.100 -0.000 0.000 0.789 13 P CB -0.387 31.313 31.700 -0.000 0.000 0.933 14 P HA -0.034 4.386 4.420 -0.000 0.000 0.267 14 P C -0.559 176.741 177.300 -0.000 0.000 1.200 14 P CA -0.297 62.803 63.100 -0.000 0.000 0.772 14 P CB 0.785 32.485 31.700 -0.000 0.000 0.855 15 R N 1.346 121.846 120.500 -0.000 0.000 2.758 15 R HA -0.091 4.249 4.340 -0.000 0.000 0.263 15 R C -1.160 175.140 176.300 -0.000 0.000 1.010 15 R CA -0.596 55.504 56.100 -0.000 0.000 1.114 15 R CB -1.175 29.125 30.300 -0.000 0.000 0.985 15 R HN 0.130 8.400 8.270 -0.000 0.000 0.439 16 P HA 0.028 4.448 4.420 -0.000 0.000 0.270 16 P C -2.069 175.231 177.300 -0.000 0.000 1.221 16 P CA -0.804 62.296 63.100 -0.000 0.000 0.788 16 P CB -0.123 31.577 31.700 -0.000 0.000 0.904 17 P HA 0.099 4.519 4.420 -0.000 0.000 0.288 17 P C 0.280 177.580 177.300 -0.000 0.000 1.267 17 P CA -1.153 61.947 63.100 -0.000 0.000 0.815 17 P CB 1.499 33.199 31.700 -0.000 0.000 0.989 18 A N 3.756 126.576 122.820 -0.000 0.000 1.917 18 A HA -0.374 3.946 4.320 -0.000 0.000 0.219 18 A C 1.797 179.381 177.584 -0.000 0.000 1.182 18 A CA 3.218 55.255 52.037 -0.000 0.000 0.633 18 A CB -0.596 18.404 19.000 -0.000 0.000 0.819 18 A HN 0.673 8.823 8.150 -0.000 0.000 0.448 19 E N -2.363 117.837 120.200 -0.000 0.000 2.160 19 E HA -0.298 4.052 4.350 -0.000 0.000 0.195 19 E C 2.031 178.631 176.600 -0.000 0.000 0.991 19 E CA 2.581 58.981 56.400 -0.000 0.000 0.810 19 E CB -0.771 28.929 29.700 -0.000 0.000 0.742 19 E HN 0.594 8.945 8.360 -0.000 0.009 0.466 20 A N -0.642 122.178 122.820 -0.000 0.000 1.930 20 A HA -0.174 4.146 4.320 -0.000 0.000 0.215 20 A C 0.989 178.573 177.584 -0.000 0.000 1.176 20 A CA 2.555 54.592 52.037 -0.000 0.000 0.632 20 A CB -0.036 18.964 19.000 -0.000 0.000 0.819 20 A HN -0.242 7.762 8.150 -0.000 0.146 0.445 21 R N -2.956 117.544 120.500 -0.000 0.000 2.052 21 R HA -0.164 4.176 4.340 -0.000 0.000 0.224 21 R C 2.635 178.935 176.300 -0.000 0.000 1.149 21 R CA 2.097 58.197 56.100 -0.000 0.000 0.962 21 R CB -0.114 30.186 30.300 -0.000 0.000 0.856 21 R HN -0.725 7.457 8.270 -0.000 0.088 0.433 22 K N -2.450 117.950 120.400 -0.000 0.000 2.218 22 K HA -0.211 4.109 4.320 -0.000 0.000 0.205 22 K C 0.926 177.526 176.600 -0.000 0.000 1.046 22 K CA 1.665 57.952 56.287 -0.000 0.000 0.933 22 K CB 0.017 32.517 32.500 -0.000 0.000 0.728 22 K HN -0.016 8.234 8.250 -0.000 0.000 0.454 23 K N -1.765 118.635 120.400 -0.000 0.000 2.752 23 K HA 0.387 4.707 4.320 -0.000 0.000 0.199 23 K C -2.052 174.548 176.600 -0.000 0.000 1.069 23 K CA -2.347 53.940 56.287 -0.000 0.000 1.033 23 K CB 0.694 33.194 32.500 -0.000 0.000 1.229 23 K HN -0.877 7.333 8.250 -0.000 0.040 0.572 24 P HA 0.049 4.584 4.420 -0.000 -0.115 0.215 24 P C 0.114 177.414 177.300 -0.000 0.000 1.157 24 P CA 0.548 63.648 63.100 -0.000 0.000 0.859 24 P CB 0.416 32.116 31.700 -0.000 0.000 0.786 25 S N 0.000 115.700 115.700 -0.000 0.000 0.000 25 S HA 0.000 4.470 4.470 -0.000 0.000 0.000 25 S CA 0.000 58.200 58.200 -0.000 0.000 0.000 25 S CB 0.000 63.200 63.200 -0.000 0.000 0.000 25 S HN 0.000 8.310 8.310 -0.000 0.000 0.000