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 2ezd_1_A DATA FIRST_RESID 3 DATA SEQUENCE VPTPKRPRGR PKGSKNKGAA K 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 3 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 3 V C 0.000 176.094 176.094 -0.000 0.000 1.182 3 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 3 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 4 P HA 0.156 4.576 4.420 -0.000 0.000 0.225 4 P C -0.951 176.349 177.300 -0.000 0.000 1.156 4 P CA 0.715 63.815 63.100 -0.000 0.000 0.787 4 P CB 0.128 31.828 31.700 -0.000 0.000 0.802 5 T N -1.586 112.968 114.554 -0.000 0.000 2.853 5 T HA 0.294 4.644 4.350 -0.000 0.000 0.317 5 T C -2.658 172.042 174.700 -0.000 0.000 1.059 5 T CA -3.848 58.252 62.100 -0.000 0.000 0.954 5 T CB 0.105 68.973 68.868 -0.000 0.000 0.994 5 T HN -0.510 7.689 8.240 -0.000 0.041 0.479 6 P HA -0.165 4.255 4.420 -0.000 0.000 0.231 6 P C -1.344 175.956 177.300 -0.000 0.000 1.210 6 P CA 0.160 63.260 63.100 -0.000 0.000 1.332 6 P CB -0.994 30.706 31.700 -0.000 0.000 1.594 7 K N 3.504 123.904 120.400 -0.000 0.000 2.310 7 K HA 0.034 4.354 4.320 -0.000 0.000 0.290 7 K C -0.151 176.449 176.600 -0.000 0.000 1.077 7 K CA -0.537 55.750 56.287 -0.000 0.000 0.922 7 K CB 0.338 32.838 32.500 -0.000 0.000 1.057 7 K HN 0.040 8.278 8.250 -0.000 0.012 0.479 8 R N 5.567 126.067 120.500 -0.000 0.000 2.410 8 R HA 0.298 4.638 4.340 -0.000 0.000 0.288 8 R C -1.487 174.813 176.300 -0.000 0.000 1.051 8 R CA -2.080 54.020 56.100 -0.000 0.000 1.021 8 R CB -0.470 29.830 30.300 -0.000 0.000 1.032 8 R HN 0.123 8.393 8.270 -0.000 0.000 0.481 9 P HA 0.078 4.498 4.420 -0.000 0.000 0.275 9 P C -0.784 176.516 177.300 -0.000 0.000 1.227 9 P CA -0.413 62.687 63.100 -0.000 0.000 0.781 9 P CB 0.552 32.252 31.700 -0.000 0.000 0.906 10 R N 1.499 121.999 120.500 -0.000 0.000 2.502 10 R HA -0.089 4.251 4.340 -0.000 0.000 0.292 10 R C 0.380 176.680 176.300 -0.000 0.000 0.998 10 R CA 0.847 56.947 56.100 -0.000 0.000 1.056 10 R CB 0.028 30.328 30.300 -0.000 0.000 0.939 10 R HN 0.149 8.419 8.270 -0.000 0.000 0.411 11 G N 1.517 110.317 108.800 -0.000 0.000 2.328 11 G HA2 -0.032 3.928 3.960 -0.000 0.000 0.295 11 G HA3 -0.032 3.928 3.960 -0.000 0.000 0.295 11 G C -2.017 172.883 174.900 -0.000 0.000 1.413 11 G CA -0.724 44.376 45.100 -0.000 0.000 0.817 11 G HN -0.081 8.209 8.290 -0.000 0.000 0.546 12 R N 1.273 121.773 120.500 -0.000 0.000 2.229 12 R HA 0.285 4.625 4.340 -0.000 0.000 0.332 12 R C -1.850 174.450 176.300 -0.000 0.000 0.989 12 R CA -1.940 54.160 56.100 -0.000 0.000 0.842 12 R CB 0.514 30.814 30.300 -0.000 0.000 1.119 12 R HN 0.133 8.403 8.270 -0.000 0.000 0.456 13 P HA -0.167 4.253 4.420 -0.000 0.000 0.268 13 P C -0.816 176.484 177.300 -0.000 0.000 1.189 13 P CA -0.153 62.947 63.100 -0.000 0.000 0.771 13 P CB 0.638 32.338 31.700 -0.000 0.000 0.822 14 K N 1.070 121.470 120.400 -0.000 0.000 2.270 14 K HA -0.123 4.197 4.320 -0.000 0.000 0.276 14 K C 1.109 177.709 176.600 -0.000 0.000 1.023 14 K CA 0.871 57.158 56.287 -0.000 0.000 0.955 14 K CB 0.209 32.709 32.500 -0.000 0.000 0.975 14 K HN 0.027 8.277 8.250 -0.000 0.000 0.471 15 G N 3.185 111.985 108.800 -0.000 0.000 2.159 15 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.256 15 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.256 15 G C -0.235 174.665 174.900 -0.000 0.000 0.977 15 G CA -0.084 45.016 45.100 -0.000 0.000 0.652 15 G HN 0.397 8.687 8.290 -0.000 0.000 0.531 16 S N 1.483 117.183 115.700 -0.000 0.000 2.405 16 S HA 0.017 4.487 4.470 -0.000 0.000 0.291 16 S C -0.157 174.443 174.600 -0.000 0.000 1.137 16 S CA 0.172 58.372 58.200 -0.000 0.000 1.061 16 S CB 0.246 63.446 63.200 -0.000 0.000 1.001 16 S HN -0.464 7.790 8.310 -0.000 0.057 0.507 17 K N 5.889 126.289 120.400 -0.000 0.000 2.209 17 K HA 0.098 4.418 4.320 -0.000 0.000 0.238 17 K C -0.451 176.149 176.600 -0.000 0.000 1.028 17 K CA -1.248 55.038 56.287 -0.000 0.000 0.935 17 K CB 0.706 33.206 32.500 -0.000 0.000 1.162 17 K HN 0.032 8.282 8.250 -0.000 0.000 0.485 18 N N 1.115 119.815 118.700 -0.000 0.000 2.497 18 N HA 0.026 4.766 4.740 -0.000 0.000 0.271 18 N C 0.070 175.580 175.510 -0.000 0.000 1.142 18 N CA 0.222 53.272 53.050 -0.000 0.000 0.965 18 N CB 0.129 38.616 38.487 -0.000 0.000 1.077 18 N HN 0.065 8.445 8.380 -0.000 0.000 0.462 19 K N 0.446 120.846 120.400 -0.000 0.000 2.487 19 K HA 0.032 4.352 4.320 -0.000 0.000 0.192 19 K C 0.112 176.712 176.600 -0.000 0.000 1.027 19 K CA 0.156 56.443 56.287 -0.000 0.000 1.054 19 K CB 0.379 32.879 32.500 -0.000 0.000 0.824 19 K HN 0.326 8.576 8.250 -0.000 0.000 0.510 20 G N -1.484 107.316 108.800 -0.000 0.000 2.356 20 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.281 20 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.281 20 G C -2.238 172.662 174.900 -0.000 0.000 1.246 20 G CA -0.520 44.580 45.100 -0.000 0.000 0.889 20 G HN -0.598 7.629 8.290 -0.000 0.064 0.486 21 A N 0.517 123.337 122.820 -0.000 0.000 2.437 21 A HA 0.261 4.581 4.320 -0.000 0.000 0.303 21 A C -0.489 177.095 177.584 -0.000 0.000 1.324 21 A CA -0.415 51.622 52.037 -0.000 0.000 0.983 21 A CB -0.399 18.601 19.000 -0.000 0.000 1.142 21 A HN 0.133 8.283 8.150 -0.000 0.000 0.541 22 A N 3.704 126.524 122.820 -0.000 0.000 2.457 22 A HA 0.044 4.364 4.320 -0.000 0.000 0.298 22 A C -0.446 177.138 177.584 -0.000 0.000 1.288 22 A CA -0.123 51.914 52.037 -0.000 0.000 0.956 22 A CB 0.152 19.152 19.000 -0.000 0.000 1.135 22 A HN 0.468 8.618 8.150 -0.000 0.000 0.535 23 K N 0.000 120.400 120.400 -0.000 0.000 2.780 23 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 23 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 23 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 23 K HN 0.000 8.250 8.250 -0.000 0.000 0.543