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 2xu7_1_D DATA FIRST_RESID 1 DATA SEQUENCE MSRRKQSNPR QIK 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 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 1 M C 0.000 176.300 176.300 -0.000 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 1 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 2 S N 3.357 119.057 115.700 -0.000 0.000 2.519 2 S HA 0.540 5.010 4.470 -0.000 0.000 0.309 2 S C 0.662 175.262 174.600 -0.000 0.000 1.100 2 S CA -0.758 57.443 58.200 -0.000 0.000 1.059 2 S CB 1.447 64.647 63.200 -0.000 0.000 1.008 2 S HN 0.917 9.227 8.310 -0.000 0.000 0.478 3 R N 3.686 124.186 120.500 -0.000 0.000 2.328 3 R HA 0.104 4.444 4.340 -0.000 0.000 0.207 3 R C 1.728 178.028 176.300 -0.000 0.000 1.056 3 R CA 0.569 56.669 56.100 -0.000 0.000 1.016 3 R CB -0.229 30.071 30.300 -0.000 0.000 0.872 3 R HN 0.586 8.856 8.270 -0.000 0.000 0.471 4 R N 2.121 122.621 120.500 -0.000 0.000 2.297 4 R HA 0.053 4.393 4.340 -0.000 0.000 0.197 4 R C -0.367 175.933 176.300 -0.000 0.000 0.943 4 R CA 0.274 56.374 56.100 -0.000 0.000 1.038 4 R CB 0.337 30.637 30.300 -0.000 0.000 0.957 4 R HN 0.237 8.507 8.270 -0.000 0.000 0.484 5 K N 0.788 121.188 120.400 -0.000 0.000 2.371 5 K HA 0.174 4.494 4.320 -0.000 0.000 0.251 5 K C -1.037 175.563 176.600 -0.000 0.000 0.934 5 K CA -0.980 55.307 56.287 -0.000 0.000 0.798 5 K CB 1.786 34.286 32.500 -0.000 0.000 1.204 5 K HN -0.019 8.231 8.250 -0.000 0.000 0.427 6 Q N 0.952 120.752 119.800 -0.000 0.000 2.421 6 Q HA 0.059 4.399 4.340 -0.000 0.000 0.255 6 Q C 0.284 176.284 176.000 -0.000 0.000 1.013 6 Q CA 0.029 55.832 55.803 -0.000 0.000 0.895 6 Q CB 0.896 29.634 28.738 -0.000 0.000 1.271 6 Q HN 0.816 9.086 8.270 -0.000 0.000 0.460 7 S N 1.170 116.870 115.700 -0.000 0.000 2.496 7 S HA 0.027 4.497 4.470 -0.000 0.000 0.224 7 S C 0.146 174.746 174.600 -0.000 0.000 0.996 7 S CA -0.039 58.161 58.200 -0.000 0.000 0.927 7 S CB 0.007 63.207 63.200 -0.000 0.000 0.774 7 S HN 0.693 9.003 8.310 -0.000 0.000 0.524 8 N N 2.961 121.661 118.700 -0.000 0.000 2.791 8 N HA 0.333 5.073 4.740 -0.000 0.000 0.265 8 N C -3.050 172.460 175.510 -0.000 0.000 1.580 8 N CA -0.877 52.173 53.050 -0.000 0.000 0.809 8 N CB 1.138 39.626 38.487 -0.000 0.000 1.178 8 N HN 0.376 8.756 8.380 -0.000 0.000 0.499 9 P HA 0.174 4.594 4.420 -0.000 0.000 0.268 9 P C 0.050 177.350 177.300 -0.000 0.000 1.205 9 P CA 0.095 63.195 63.100 -0.000 0.000 0.771 9 P CB 0.707 32.407 31.700 -0.000 0.000 0.858 10 R N 1.571 122.071 120.500 -0.000 0.000 2.637 10 R HA 0.406 4.746 4.340 -0.000 0.000 0.291 10 R C -0.069 176.231 176.300 -0.000 0.000 0.963 10 R CA -0.909 55.191 56.100 -0.000 0.000 0.901 10 R CB 0.675 30.974 30.300 -0.000 0.000 1.160 10 R HN 0.733 9.003 8.270 -0.000 0.000 0.457 11 Q N 1.472 121.272 119.800 -0.000 0.000 2.259 11 Q HA 0.525 4.865 4.340 -0.000 0.000 0.249 11 Q C -0.911 175.089 176.000 -0.000 0.000 0.914 11 Q CA -0.362 55.441 55.803 -0.000 0.000 0.904 11 Q CB 1.007 29.745 28.738 -0.000 0.000 1.213 11 Q HN 0.700 8.970 8.270 -0.000 0.000 0.428 12 I N 5.272 125.842 120.570 -0.000 0.000 2.359 12 I HA 0.259 4.429 4.170 -0.000 0.000 0.284 12 I C -0.154 175.963 176.117 -0.000 0.000 1.018 12 I CA -0.607 60.693 61.300 -0.000 0.000 1.173 12 I CB 1.025 39.025 38.000 -0.000 0.000 1.326 12 I HN 0.584 8.794 8.210 -0.000 0.000 0.462 13 K N 0.000 120.400 120.400 -0.000 0.000 0.000 13 K HA 0.000 4.320 4.320 -0.000 0.000 0.000 13 K CA 0.000 56.287 56.287 -0.000 0.000 0.000 13 K CB 0.000 32.500 32.500 -0.000 0.000 0.000 13 K HN 0.000 8.250 8.250 -0.000 0.000 0.000