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_Q 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 2.211 125.035 122.820 0.007 0.000 2.310 11 A HA 0.681 5.001 4.320 0.000 0.000 0.300 11 A C 0.976 178.563 177.584 0.005 0.000 1.269 11 A CA -0.335 51.704 52.037 0.004 0.000 0.909 11 A CB 0.185 19.187 19.000 0.003 0.000 1.144 11 A HN 0.432 nan 8.150 nan 0.000 0.540 12 M N 2.318 121.918 119.600 -0.001 0.000 2.234 12 M HA 0.029 4.509 4.480 0.000 0.000 0.326 12 M C 0.697 176.992 176.300 -0.008 0.000 1.077 12 M CA 1.215 56.511 55.300 -0.007 0.000 1.052 12 M CB -0.478 32.105 32.600 -0.028 0.000 1.607 12 M HN 0.838 nan 8.290 nan 0.000 0.445 13 K N 1.660 122.060 120.400 -0.001 0.000 2.261 13 K HA 0.745 5.065 4.320 0.000 0.000 0.242 13 K C -0.704 175.879 176.600 -0.028 0.000 1.083 13 K CA -1.124 55.169 56.287 0.010 0.000 0.880 13 K CB 1.890 34.421 32.500 0.052 0.000 1.353 13 K HN 0.541 nan 8.250 nan 0.000 0.486 14 R N 0.832 121.344 120.500 0.020 0.000 2.407 14 R HA 0.271 4.611 4.340 0.000 0.000 0.303 14 R C -0.797 175.596 176.300 0.155 0.000 0.981 14 R CA -0.385 55.714 56.100 -0.001 0.000 0.905 14 R CB 0.793 31.096 30.300 0.005 0.000 1.099 14 R HN 0.690 nan 8.270 nan 0.000 0.459 15 H N 0.509 119.577 119.070 -0.004 0.000 2.508 15 H HA 0.469 5.025 4.556 0.000 0.000 0.344 15 H C 0.054 175.376 175.328 -0.010 0.000 1.192 15 H CA -1.235 54.810 56.048 -0.005 0.000 1.290 15 H CB 1.969 31.730 29.762 -0.002 0.000 1.571 15 H HN 0.745 nan 8.280 nan 0.000 0.555 16 G N 1.892 110.759 108.800 0.111 0.000 3.191 16 G HA2 0.278 4.238 3.960 0.000 0.000 0.309 16 G HA3 0.278 4.238 3.960 0.000 0.000 0.309 16 G C -0.594 174.306 174.900 -0.000 0.000 1.596 16 G CA -0.693 44.431 45.100 0.041 0.000 0.955 16 G HN 0.542 nan 8.290 nan 0.000 0.508 17 L N 1.769 122.993 121.223 0.003 0.000 4.444 17 L HA -0.181 4.159 4.340 0.000 0.000 0.550 17 L C -0.186 176.624 176.870 -0.100 0.000 1.072 17 L CA 0.740 55.561 54.840 -0.032 0.000 0.526 17 L CB 0.095 42.142 42.059 -0.020 0.000 0.633 17 L HN 0.444 nan 8.230 nan 0.000 1.083 18 D N 2.655 122.945 120.400 -0.184 0.000 2.225 18 D HA 0.251 4.891 4.640 0.000 0.000 0.249 18 D C 0.056 176.027 176.300 -0.549 0.000 1.052 18 D CA -0.336 53.450 54.000 -0.357 0.000 0.909 18 D CB 1.417 41.951 40.800 -0.443 0.000 1.186 18 D HN 0.596 nan 8.370 nan 0.000 0.431 19 N N 0.398 118.825 118.700 -0.454 0.000 2.392 19 N HA 0.288 5.028 4.740 0.000 0.000 0.283 19 N C -1.428 173.877 175.510 -0.341 0.000 1.003 19 N CA -0.615 52.213 53.050 -0.370 0.000 0.892 19 N CB 0.857 39.254 38.487 -0.149 0.000 1.193 19 N HN 0.172 nan 8.380 nan 0.000 0.487 20 Y N 0.812 121.118 120.300 0.009 0.000 2.376 20 Y HA 0.432 4.982 4.550 0.000 0.000 0.325 20 Y C 0.842 176.752 175.900 0.017 0.000 1.199 20 Y CA -0.904 57.203 58.100 0.012 0.000 1.206 20 Y CB 1.022 39.489 38.460 0.012 0.000 1.229 20 Y HN 0.333 nan 8.280 nan 0.000 0.480 21 R N 0.476 121.093 120.500 0.194 0.000 2.441 21 R HA 0.491 4.831 4.340 0.000 0.000 0.284 21 R C 0.249 176.621 176.300 0.121 0.000 1.070 21 R CA -0.234 55.938 56.100 0.120 0.000 1.047 21 R CB 0.527 30.885 30.300 0.096 0.000 1.016 21 R HN 0.904 nan 8.270 nan 0.000 0.477 22 G N 0.976 109.835 108.800 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 -1.266 173.719 174.900 0.141 0.000 1.155 22 G CA -0.450 44.715 45.100 0.108 0.000 0.917 22 G HN 0.491 nan 8.290 nan 0.000 0.493 23 Y N 1.337 121.645 120.300 0.013 0.000 2.811 23 Y HA 0.165 4.715 4.550 0.000 0.000 0.334 23 Y C 1.442 177.347 175.900 0.009 0.000 1.247 23 Y CA 0.267 58.373 58.100 0.008 0.000 1.526 23 Y CB 1.074 39.535 38.460 0.003 0.000 1.284 23 Y HN 0.530 nan 8.280 nan 0.000 0.586 24 S N 4.694 120.125 115.700 -0.448 0.000 3.429 24 S HA 0.259 4.729 4.470 0.000 0.000 0.237 24 S C 0.003 174.230 174.600 -0.622 0.000 1.037 24 S CA 0.369 58.309 58.200 -0.434 0.000 0.806 24 S CB -0.098 63.010 63.200 -0.155 0.000 0.882 24 S HN 1.080 nan 8.310 nan 0.000 0.556 25 L N 1.287 122.254 121.223 -0.428 0.000 2.349 25 L HA 0.327 4.667 4.340 0.000 0.000 0.689 25 L C -0.056 176.750 176.870 -0.107 0.000 1.055 25 L CA 1.572 56.286 54.840 -0.210 0.000 1.394 25 L CB -1.321 40.572 42.059 -0.278 0.000 2.124 25 L HN 1.841 nan 8.230 nan 0.000 0.975 26 G N 0.000 108.775 108.800 -0.042 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 45.083 45.100 -0.028 0.000 0.000 26 G HN 0.000 nan 8.290 nan 0.000 0.000