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 1uh1_1_B DATA FIRST_RESID 4 DATA SEQUENCE SGKSQTVIVG 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 -0.001 0.000 1.055 4 S CA 0.000 58.199 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 -0.045 108.755 108.800 -0.000 0.000 3.448 5 G HA2 0.358 4.318 3.960 0.000 0.000 0.261 5 G HA3 0.358 4.318 3.960 0.000 0.000 0.261 5 G C -0.279 174.621 174.900 0.000 0.000 1.173 5 G CA -0.404 44.696 45.100 -0.000 0.000 0.835 5 G HN 0.569 nan 8.290 nan 0.000 0.534 6 K N 0.891 121.291 120.400 0.000 0.000 2.213 6 K HA 0.406 4.727 4.320 0.000 0.000 0.270 6 K C 0.041 176.641 176.600 0.001 0.000 1.002 6 K CA -0.303 55.984 56.287 0.000 0.000 0.868 6 K CB 1.844 34.344 32.500 -0.000 0.000 1.093 6 K HN 0.070 nan 8.250 nan 0.000 0.454 7 S N 3.010 118.711 115.700 0.001 0.000 2.549 7 S HA 0.024 4.494 4.470 0.000 0.000 0.279 7 S C -0.415 174.186 174.600 0.002 0.000 1.321 7 S CA -0.492 57.709 58.200 0.002 0.000 1.054 7 S CB 0.336 63.538 63.200 0.003 0.000 0.899 7 S HN 0.532 nan 8.310 nan 0.000 0.497 8 Q N 2.167 121.968 119.800 0.002 0.000 2.359 8 Q HA 0.787 5.127 4.340 0.000 0.000 0.275 8 Q C -0.507 175.495 176.000 0.003 0.000 1.082 8 Q CA -1.056 54.748 55.803 0.002 0.000 0.849 8 Q CB 1.725 30.463 28.738 -0.000 0.000 1.377 8 Q HN 0.619 nan 8.270 nan 0.000 0.452 9 T N -2.153 112.403 114.554 0.004 0.000 2.843 9 T HA 0.422 4.772 4.350 0.000 0.000 0.302 9 T C -0.746 173.958 174.700 0.007 0.000 1.232 9 T CA -0.702 61.402 62.100 0.007 0.000 1.009 9 T CB 1.391 70.264 68.868 0.009 0.000 1.254 9 T HN 0.443 nan 8.240 nan 0.000 0.504 10 V N 2.396 122.316 119.914 0.010 0.000 2.763 10 V HA 0.359 4.479 4.120 0.000 0.000 0.306 10 V C 0.129 176.231 176.094 0.014 0.000 1.059 10 V CA 0.200 62.506 62.300 0.011 0.000 1.138 10 V CB 0.243 32.075 31.823 0.016 0.000 0.940 10 V HN 0.707 nan 8.190 nan 0.000 0.489 11 I N 5.088 125.662 120.570 0.007 0.000 2.512 11 I HA 0.447 4.617 4.170 0.000 0.000 0.287 11 I C -0.528 175.583 176.117 -0.010 0.000 1.069 11 I CA -0.769 60.535 61.300 0.007 0.000 1.056 11 I CB 2.108 40.104 38.000 -0.006 0.000 1.229 11 I HN 0.471 nan 8.210 nan 0.000 0.429 12 V N 2.642 122.565 119.914 0.014 0.000 2.581 12 V HA 1.103 5.223 4.120 0.000 0.000 0.303 12 V C 0.250 176.230 176.094 -0.190 0.000 1.041 12 V CA -0.073 62.205 62.300 -0.036 0.000 0.907 12 V CB 0.983 32.880 31.823 0.123 0.000 0.994 12 V HN 1.097 nan 8.190 nan 0.000 0.442 13 G N 3.720 112.182 108.800 -0.564 0.000 2.316 13 G HA2 0.273 4.233 3.960 0.000 0.000 0.349 13 G HA3 0.273 4.233 3.960 0.000 0.000 0.349 13 G C -3.172 171.397 174.900 -0.552 0.000 1.274 13 G CA -0.234 44.316 45.100 -0.916 0.000 1.018 13 G HN 0.985 nan 8.290 nan 0.000 0.486 14 P HA 0.697 nan 4.420 nan 0.000 0.280 14 P C -1.039 175.970 177.300 -0.485 0.000 1.272 14 P CA -0.572 62.324 63.100 -0.340 0.000 0.819 14 P CB 0.696 32.316 31.700 -0.133 0.000 1.122 15 W N -0.147 121.153 121.300 -0.000 0.000 2.656 15 W HA 0.503 5.163 4.660 -0.000 0.000 0.327 15 W C 0.479 176.998 176.519 -0.000 0.000 1.041 15 W CA 0.393 57.739 57.345 -0.000 0.000 1.229 15 W CB 1.736 31.196 29.460 -0.000 0.000 1.397 15 W HN 0.909 nan 8.180 nan 0.000 0.479 16 G N 1.134 110.043 108.800 0.183 0.000 2.358 16 G HA2 0.135 4.095 3.960 0.000 0.000 0.198 16 G HA3 0.135 4.095 3.960 0.000 0.000 0.198 16 G C -0.637 174.296 174.900 0.055 0.000 1.220 16 G CA -0.363 44.803 45.100 0.110 0.000 1.187 16 G HN 0.838 nan 8.290 nan 0.000 0.544 17 A N 0.625 123.469 122.820 0.039 0.000 2.566 17 A HA 0.484 4.805 4.320 0.000 0.000 0.245 17 A C 0.793 178.379 177.584 0.003 0.000 1.056 17 A CA 1.808 53.856 52.037 0.019 0.000 0.757 17 A CB 0.020 19.029 19.000 0.016 0.000 0.979 17 A HN 0.998 nan 8.150 nan 0.000 0.508 18 K N 0.000 120.397 120.400 -0.004 0.000 0.000 18 K HA 0.000 4.320 4.320 0.000 0.000 0.000 18 K CA 0.000 56.275 56.287 -0.020 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