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 1m26_1_B DATA FIRST_RESID 4 DATA SEQUENCE SGISQTVIVG PWGAK 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.600 174.600 -0.000 0.000 1.055 4 S CA 0.000 58.200 58.200 -0.001 0.000 1.107 4 S CB 0.000 63.199 63.200 -0.001 0.000 0.593 5 G N 0.016 108.816 108.800 -0.000 0.000 3.262 5 G HA2 0.417 4.378 3.960 0.001 0.000 0.228 5 G HA3 0.417 4.378 3.960 0.001 0.000 0.228 5 G C 0.029 174.930 174.900 0.001 0.000 1.197 5 G CA -0.228 44.872 45.100 0.000 0.000 0.819 5 G HN 0.648 nan 8.290 nan 0.000 0.531 6 I N 0.983 121.553 120.570 0.000 0.000 2.336 6 I HA 0.227 4.398 4.170 0.001 0.000 0.292 6 I C 0.472 176.589 176.117 0.001 0.000 0.991 6 I CA -0.568 60.732 61.300 0.001 0.000 1.227 6 I CB 1.795 39.795 38.000 0.000 0.000 1.366 6 I HN -0.061 nan 8.210 nan 0.000 0.466 7 S N 5.488 121.189 115.700 0.002 0.000 2.564 7 S HA 0.184 4.655 4.470 0.001 0.000 0.278 7 S C -0.173 174.428 174.600 0.002 0.000 1.333 7 S CA -0.303 57.898 58.200 0.002 0.000 1.048 7 S CB 0.591 63.793 63.200 0.003 0.000 0.900 7 S HN 0.564 nan 8.310 nan 0.000 0.505 8 Q N 1.578 121.379 119.800 0.002 0.000 2.215 8 Q HA 0.575 4.916 4.340 0.001 0.000 0.256 8 Q C -0.811 175.192 176.000 0.004 0.000 0.972 8 Q CA -0.651 55.154 55.803 0.002 0.000 0.889 8 Q CB 1.983 30.721 28.738 0.001 0.000 1.281 8 Q HN 0.666 nan 8.270 nan 0.000 0.456 9 T N -0.050 114.507 114.554 0.005 0.000 2.894 9 T HA 0.275 4.626 4.350 0.001 0.000 0.309 9 T C -0.782 173.923 174.700 0.009 0.000 1.208 9 T CA -0.628 61.477 62.100 0.008 0.000 1.016 9 T CB 1.568 70.442 68.868 0.010 0.000 1.192 9 T HN 0.286 nan 8.240 nan 0.000 0.491 10 V N 2.993 122.914 119.914 0.012 0.000 2.740 10 V HA 0.361 4.482 4.120 0.001 0.000 0.303 10 V C -0.105 175.999 176.094 0.018 0.000 1.054 10 V CA 0.133 62.440 62.300 0.013 0.000 1.106 10 V CB 0.347 32.180 31.823 0.017 0.000 0.957 10 V HN 0.634 nan 8.190 nan 0.000 0.486 11 I N 5.028 125.604 120.570 0.010 0.000 2.499 11 I HA 0.489 4.660 4.170 0.001 0.000 0.288 11 I C -0.550 175.566 176.117 -0.002 0.000 1.048 11 I CA -0.819 60.489 61.300 0.013 0.000 1.062 11 I CB 2.111 40.111 38.000 0.001 0.000 1.238 11 I HN 0.466 nan 8.210 nan 0.000 0.426 12 V N 2.548 122.478 119.914 0.027 0.000 2.581 12 V HA 1.102 5.223 4.120 0.001 0.000 0.303 12 V C 0.187 176.181 176.094 -0.167 0.000 1.041 12 V CA -0.110 62.175 62.300 -0.025 0.000 0.907 12 V CB 0.925 32.830 31.823 0.137 0.000 0.994 12 V HN 1.119 nan 8.190 nan 0.000 0.442 13 G N 3.869 112.331 108.800 -0.564 0.000 2.331 13 G HA2 0.302 4.263 3.960 0.001 0.000 0.402 13 G HA3 0.302 4.263 3.960 0.001 0.000 0.402 13 G C -3.203 171.402 174.900 -0.491 0.000 1.275 13 G CA -0.173 44.409 45.100 -0.863 0.000 1.003 13 G HN 1.008 nan 8.290 nan 0.000 0.500 14 P HA 0.712 nan 4.420 nan 0.000 0.286 14 P C -1.120 175.908 177.300 -0.453 0.000 1.292 14 P CA -0.678 62.215 63.100 -0.345 0.000 0.842 14 P CB 0.881 32.514 31.700 -0.112 0.000 1.207 15 W N -0.269 121.031 121.300 -0.000 0.000 2.532 15 W HA 0.519 5.179 4.660 -0.000 0.000 0.321 15 W C 0.449 176.968 176.519 -0.000 0.000 1.037 15 W CA 0.317 57.662 57.345 -0.000 0.000 1.220 15 W CB 1.618 31.078 29.460 -0.000 0.000 1.361 15 W HN 0.911 nan 8.180 nan 0.000 0.468 16 G N 1.000 109.917 108.800 0.194 0.000 2.240 16 G HA2 0.265 4.226 3.960 0.001 0.000 0.199 16 G HA3 0.265 4.226 3.960 0.001 0.000 0.199 16 G C -1.207 173.732 174.900 0.065 0.000 1.342 16 G CA -0.266 44.904 45.100 0.116 0.000 1.145 16 G HN 0.653 nan 8.290 nan 0.000 0.477 17 A N -0.152 122.694 122.820 0.042 0.000 2.272 17 A HA 0.786 5.107 4.320 0.001 0.000 0.275 17 A C 0.433 178.023 177.584 0.009 0.000 1.096 17 A CA 0.486 52.538 52.037 0.024 0.000 0.822 17 A CB 0.731 19.743 19.000 0.019 0.000 1.088 17 A HN 0.753 nan 8.150 nan 0.000 0.495 18 K N 0.000 120.400 120.400 0.000 0.000 0.000 18 K HA 0.000 4.321 4.320 0.001 0.000 0.000 18 K CA 0.000 56.280 56.287 -0.012 0.000 0.000 18 K CB 0.000 32.488 32.500 -0.021 0.000 0.000 18 K HN 0.000 nan 8.250 nan 0.000 0.000