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 2q6g_1_C DATA FIRST_RESID 1 DATA SEQUENCE TSAVLQSGFR 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 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.700 174.700 0.000 0.000 1.109 1 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 1 T CB 0.000 68.868 68.868 -0.000 0.000 0.612 2 S N -0.078 115.623 115.700 0.001 0.000 2.532 2 S HA 0.867 5.337 4.470 0.000 0.000 0.301 2 S C 0.246 174.847 174.600 0.002 0.000 1.083 2 S CA -0.495 57.706 58.200 0.001 0.000 1.025 2 S CB 1.623 64.824 63.200 0.002 0.000 1.056 2 S HN 1.225 nan 8.310 nan 0.000 0.494 3 A N 1.595 124.416 122.820 0.003 0.000 2.346 3 A HA 0.614 4.934 4.320 0.000 0.000 0.255 3 A C -0.272 177.314 177.584 0.004 0.000 1.113 3 A CA -0.510 51.529 52.037 0.003 0.000 0.798 3 A CB -0.074 18.928 19.000 0.004 0.000 1.073 3 A HN 1.144 nan 8.150 nan 0.000 0.502 4 V N 1.027 120.944 119.914 0.005 0.000 2.525 4 V HA 0.258 4.378 4.120 0.000 0.000 0.299 4 V C -0.416 175.684 176.094 0.009 0.000 1.034 4 V CA -0.286 62.018 62.300 0.007 0.000 0.863 4 V CB 1.468 33.294 31.823 0.006 0.000 0.999 4 V HN 0.704 nan 8.190 nan 0.000 0.423 5 L N 4.823 126.053 121.223 0.012 0.000 2.369 5 L HA 0.329 4.669 4.340 0.000 0.000 0.279 5 L C 0.803 177.684 176.870 0.017 0.000 1.108 5 L CA 0.058 54.906 54.840 0.014 0.000 0.852 5 L CB 0.625 42.694 42.059 0.015 0.000 1.169 5 L HN 0.703 nan 8.230 nan 0.000 0.452 6 Q N 2.635 122.445 119.800 0.016 0.000 3.179 6 Q HA 0.078 4.418 4.340 0.000 0.000 0.328 6 Q C 0.349 176.364 176.000 0.024 0.000 1.336 6 Q CA -0.333 55.481 55.803 0.019 0.000 0.939 6 Q CB 0.150 28.897 28.738 0.015 0.000 1.658 6 Q HN 0.755 nan 8.270 nan 0.000 0.486 7 S N -1.390 114.328 115.700 0.031 0.000 2.661 7 S HA 0.702 5.172 4.470 0.000 0.000 0.265 7 S C 0.563 175.196 174.600 0.055 0.000 1.225 7 S CA -0.529 57.693 58.200 0.037 0.000 0.986 7 S CB 1.515 64.737 63.200 0.037 0.000 1.008 7 S HN 0.343 nan 8.310 nan 0.000 0.565 8 G N -1.031 107.807 108.800 0.063 0.000 2.887 8 G HA2 0.666 4.626 3.960 0.000 0.000 0.277 8 G HA3 0.666 4.626 3.960 0.000 0.000 0.277 8 G C -1.791 173.207 174.900 0.163 0.000 1.346 8 G CA -0.839 44.319 45.100 0.097 0.000 1.058 8 G HN 0.607 nan 8.290 nan 0.000 0.535 9 F N -0.933 119.017 119.950 -0.000 0.000 2.565 9 F HA 0.648 5.175 4.527 -0.000 0.000 0.313 9 F C 1.055 176.855 175.800 -0.000 0.000 1.091 9 F CA -1.085 56.915 58.000 -0.000 0.000 0.915 9 F CB 2.615 41.615 39.000 -0.000 0.000 1.208 9 F HN 0.413 nan 8.300 nan 0.000 0.453 10 R N 2.419 122.638 120.500 -0.468 0.000 2.257 10 R HA 0.290 4.630 4.340 0.000 0.000 0.195 10 R C -0.281 175.887 176.300 -0.221 0.000 0.921 10 R CA 0.256 56.210 56.100 -0.243 0.000 1.069 10 R CB 0.326 30.504 30.300 -0.203 0.000 1.115 10 R HN 0.821 nan 8.270 nan 0.000 0.571 11 K N 0.000 120.108 120.400 -0.487 0.000 0.000 11 K HA 0.000 4.320 4.320 0.000 0.000 0.000 11 K CA 0.000 56.198 56.287 -0.148 0.000 0.000 11 K CB 0.000 32.564 32.500 0.106 0.000 0.000 11 K HN 0.000 nan 8.250 nan 0.000 0.000