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 3kn2_1_D DATA FIRST_RESID 21 DATA SEQUENCE GSVVIVGRIV LSGKPA 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 21 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 21 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 21 G C 0.000 174.900 174.900 -0.000 0.000 0.946 21 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 22 S N -1.784 113.916 115.700 -0.000 0.000 2.569 22 S HA 0.669 5.139 4.470 -0.000 0.000 0.280 22 S C -0.586 174.014 174.600 -0.000 0.000 1.111 22 S CA -0.430 57.770 58.200 -0.000 0.000 0.887 22 S CB 1.821 65.021 63.200 -0.000 0.000 1.095 22 S HN 0.891 9.201 8.310 -0.000 0.000 0.476 23 V N 4.028 123.942 119.914 -0.000 0.000 2.406 23 V HA 0.453 4.573 4.120 -0.000 0.000 0.272 23 V C 0.228 176.322 176.094 -0.000 0.000 1.043 23 V CA -0.453 61.847 62.300 -0.000 0.000 0.915 23 V CB 0.872 32.695 31.823 -0.000 0.000 0.988 23 V HN 0.670 8.860 8.190 -0.000 0.000 0.466 24 V N 3.795 123.709 119.914 -0.000 0.000 2.769 24 V HA 0.662 4.782 4.120 -0.000 0.000 0.312 24 V C -0.287 175.807 176.094 -0.000 0.000 1.058 24 V CA -0.904 61.396 62.300 -0.000 0.000 0.952 24 V CB 1.879 33.702 31.823 -0.000 0.000 1.019 24 V HN 0.631 8.821 8.190 -0.000 0.000 0.445 25 I N 3.697 124.267 120.570 -0.000 0.000 2.312 25 I HA 0.264 4.434 4.170 -0.000 0.000 0.291 25 I C 1.048 177.165 176.117 -0.000 0.000 1.031 25 I CA -0.239 61.061 61.300 -0.000 0.000 1.293 25 I CB 1.829 39.829 38.000 -0.000 0.000 1.403 25 I HN 0.756 8.966 8.210 -0.000 0.000 0.484 26 V N 2.932 122.846 119.914 -0.000 0.000 3.590 26 V HA 0.604 4.724 4.120 -0.000 0.000 0.265 26 V C 0.681 176.775 176.094 -0.000 0.000 1.239 26 V CA 0.581 62.881 62.300 -0.000 0.000 1.117 26 V CB -0.316 31.507 31.823 -0.000 0.000 0.818 26 V HN 0.803 8.993 8.190 -0.000 0.000 0.451 27 G N -0.148 108.652 108.800 -0.000 0.000 2.441 27 G HA2 0.700 4.660 3.960 -0.000 0.000 0.294 27 G HA3 0.700 4.660 3.960 -0.000 0.000 0.294 27 G C -1.648 173.252 174.900 -0.000 0.000 1.393 27 G CA -1.175 43.925 45.100 -0.000 0.000 0.796 27 G HN 0.288 8.578 8.290 -0.000 0.000 0.494 28 R N -1.217 119.283 120.500 -0.000 0.000 2.740 28 R HA 0.678 5.018 4.340 -0.000 0.000 0.273 28 R C -1.123 175.177 176.300 -0.000 0.000 0.998 28 R CA -0.689 55.411 56.100 -0.000 0.000 0.900 28 R CB 2.617 32.917 30.300 -0.000 0.000 1.223 28 R HN 0.421 8.691 8.270 -0.000 0.000 0.466 29 I N 1.664 122.234 120.570 -0.000 0.000 2.436 29 I HA 0.318 4.488 4.170 -0.000 0.000 0.289 29 I C -0.810 175.307 176.117 -0.000 0.000 1.010 29 I CA -1.093 60.208 61.300 -0.000 0.000 1.098 29 I CB 2.226 40.226 38.000 -0.000 0.000 1.266 29 I HN 0.242 8.452 8.210 -0.000 0.000 0.434 30 V N 7.567 127.481 119.914 -0.000 0.000 2.350 30 V HA 0.272 4.392 4.120 -0.000 0.000 0.276 30 V C 0.869 176.963 176.094 -0.000 0.000 1.028 30 V CA -0.190 62.110 62.300 -0.000 0.000 0.860 30 V CB 1.330 33.153 31.823 -0.000 0.000 0.990 30 V HN 0.711 8.901 8.190 -0.000 0.000 0.453 31 L N 4.786 126.009 121.223 -0.000 0.000 2.265 31 L HA -0.065 4.275 4.340 -0.000 0.000 0.215 31 L C 2.359 179.229 176.870 -0.000 0.000 1.117 31 L CA 1.631 56.471 54.840 -0.000 0.000 0.782 31 L CB -0.402 41.657 42.059 -0.000 0.000 0.914 31 L HN 0.884 9.114 8.230 -0.000 0.000 0.441 32 S N -0.913 114.787 115.700 -0.000 0.000 2.528 32 S HA 0.129 4.599 4.470 -0.000 0.000 0.219 32 S C 1.611 176.211 174.600 -0.000 0.000 0.985 32 S CA 0.372 58.572 58.200 -0.000 0.000 0.914 32 S CB 0.335 63.535 63.200 -0.000 0.000 0.776 32 S HN 0.509 8.819 8.310 -0.000 0.000 0.526 33 G N 1.594 110.394 108.800 -0.000 0.000 2.143 33 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.248 33 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.248 33 G C -0.053 174.847 174.900 -0.000 0.000 0.991 33 G CA 0.279 45.379 45.100 -0.000 0.000 0.689 33 G HN 0.739 9.029 8.290 -0.000 0.000 0.522 34 K N 1.182 121.582 120.400 -0.000 0.000 2.430 34 K HA 0.239 4.559 4.320 -0.000 0.000 0.280 34 K C 0.167 176.767 176.600 -0.000 0.000 1.063 34 K CA -0.348 55.939 56.287 -0.000 0.000 1.071 34 K CB 0.739 33.239 32.500 -0.000 0.000 0.899 34 K HN 0.221 8.471 8.250 -0.000 0.000 0.473 35 P HA 0.009 4.429 4.420 -0.000 0.000 0.216 35 P C -0.063 177.237 177.300 -0.000 0.000 1.151 35 P CA 0.540 63.640 63.100 -0.000 0.000 0.863 35 P CB -0.030 31.670 31.700 -0.000 0.000 0.790 36 A N 0.000 122.820 122.820 -0.000 0.000 2.254 36 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 36 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 36 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 36 A HN 0.000 8.150 8.150 -0.000 0.000 0.486