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_D 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 -0.021 108.779 108.800 -0.001 0.000 3.448 5 G HA2 0.350 4.310 3.960 0.000 0.000 0.261 5 G HA3 0.350 4.310 3.960 0.000 0.000 0.261 5 G C -0.255 174.645 174.900 0.000 0.000 1.173 5 G CA -0.395 44.705 45.100 -0.000 0.000 0.835 5 G HN 0.577 nan 8.290 nan 0.000 0.534 6 K N 0.874 121.274 120.400 -0.000 0.000 2.213 6 K HA 0.404 4.724 4.320 0.000 0.000 0.270 6 K C 0.046 176.646 176.600 0.000 0.000 1.002 6 K CA -0.302 55.986 56.287 0.000 0.000 0.868 6 K CB 1.828 34.328 32.500 -0.000 0.000 1.093 6 K HN 0.069 nan 8.250 nan 0.000 0.454 7 S N 2.987 118.688 115.700 0.001 0.000 2.549 7 S HA 0.024 4.494 4.470 0.000 0.000 0.279 7 S C -0.419 174.182 174.600 0.002 0.000 1.321 7 S CA -0.501 57.700 58.200 0.002 0.000 1.054 7 S CB 0.337 63.538 63.200 0.002 0.000 0.899 7 S HN 0.532 nan 8.310 nan 0.000 0.497 8 Q N 2.177 121.977 119.800 0.001 0.000 2.359 8 Q HA 0.787 5.127 4.340 0.000 0.000 0.275 8 Q C -0.513 175.489 176.000 0.003 0.000 1.082 8 Q CA -1.051 54.753 55.803 0.001 0.000 0.849 8 Q CB 1.724 30.462 28.738 -0.000 0.000 1.377 8 Q HN 0.616 nan 8.270 nan 0.000 0.452 9 T N -2.121 112.435 114.554 0.004 0.000 2.843 9 T HA 0.420 4.770 4.350 0.000 0.000 0.302 9 T C -0.739 173.964 174.700 0.006 0.000 1.232 9 T CA -0.700 61.404 62.100 0.006 0.000 1.009 9 T CB 1.394 70.268 68.868 0.009 0.000 1.254 9 T HN 0.445 nan 8.240 nan 0.000 0.504 10 V N 2.448 122.368 119.914 0.009 0.000 2.763 10 V HA 0.357 4.477 4.120 0.000 0.000 0.306 10 V C 0.147 176.249 176.094 0.013 0.000 1.059 10 V CA 0.184 62.490 62.300 0.009 0.000 1.138 10 V CB 0.274 32.105 31.823 0.015 0.000 0.940 10 V HN 0.710 nan 8.190 nan 0.000 0.489 11 I N 5.013 125.586 120.570 0.005 0.000 2.512 11 I HA 0.449 4.619 4.170 0.000 0.000 0.287 11 I C -0.538 175.570 176.117 -0.015 0.000 1.069 11 I CA -0.768 60.535 61.300 0.004 0.000 1.056 11 I CB 2.101 40.096 38.000 -0.008 0.000 1.229 11 I HN 0.470 nan 8.210 nan 0.000 0.429 12 V N 2.625 122.543 119.914 0.008 0.000 2.581 12 V HA 1.102 5.223 4.120 0.000 0.000 0.303 12 V C 0.239 176.210 176.094 -0.204 0.000 1.041 12 V CA -0.100 62.171 62.300 -0.048 0.000 0.907 12 V CB 0.990 32.878 31.823 0.108 0.000 0.994 12 V HN 1.097 nan 8.190 nan 0.000 0.442 13 G N 3.707 112.156 108.800 -0.585 0.000 2.316 13 G HA2 0.278 4.238 3.960 0.000 0.000 0.349 13 G HA3 0.278 4.238 3.960 0.000 0.000 0.349 13 G C -3.206 171.363 174.900 -0.552 0.000 1.274 13 G CA -0.246 44.301 45.100 -0.922 0.000 1.018 13 G HN 0.975 nan 8.290 nan 0.000 0.486 14 P HA 0.702 nan 4.420 nan 0.000 0.280 14 P C -1.053 175.970 177.300 -0.462 0.000 1.272 14 P CA -0.585 62.318 63.100 -0.328 0.000 0.819 14 P CB 0.709 32.334 31.700 -0.125 0.000 1.122 15 W N 0.018 121.318 121.300 -0.000 0.000 2.600 15 W HA 0.517 5.177 4.660 -0.000 0.000 0.325 15 W C 0.424 176.943 176.519 -0.000 0.000 1.034 15 W CA 0.275 57.620 57.345 -0.000 0.000 1.226 15 W CB 1.743 31.203 29.460 -0.000 0.000 1.379 15 W HN 0.896 nan 8.180 nan 0.000 0.466 16 G N 1.081 109.994 108.800 0.187 0.000 2.297 16 G HA2 0.212 4.172 3.960 0.000 0.000 0.209 16 G HA3 0.212 4.172 3.960 0.000 0.000 0.209 16 G C -0.638 174.297 174.900 0.058 0.000 1.267 16 G CA -0.402 44.766 45.100 0.112 0.000 1.127 16 G HN 0.798 nan 8.290 nan 0.000 0.498 17 A N 0.271 123.116 122.820 0.041 0.000 2.587 17 A HA 0.484 4.804 4.320 0.000 0.000 0.235 17 A C 0.856 178.445 177.584 0.007 0.000 1.044 17 A CA 1.962 54.012 52.037 0.022 0.000 0.754 17 A CB 0.097 19.107 19.000 0.018 0.000 0.968 17 A HN 1.355 nan 8.150 nan 0.000 0.509 18 K N 0.000 120.400 120.400 0.001 0.000 0.000 18 K HA 0.000 4.320 4.320 0.000 0.000 0.000 18 K CA 0.000 56.279 56.287 -0.013 0.000 0.000 18 K CB 0.000 32.494 32.500 -0.011 0.000 0.000 18 K HN 0.000 nan 8.250 nan 0.000 0.000