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_H 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 -0.002 0.000 0.593 5 G N -0.021 108.778 108.800 -0.001 0.000 3.523 5 G HA2 0.368 4.328 3.960 0.000 0.000 0.270 5 G HA3 0.368 4.328 3.960 0.000 0.000 0.270 5 G C -0.298 174.602 174.900 0.000 0.000 1.134 5 G CA -0.406 44.694 45.100 -0.000 0.000 0.825 5 G HN 0.567 nan 8.290 nan 0.000 0.534 6 K N 0.861 121.261 120.400 -0.000 0.000 2.213 6 K HA 0.410 4.730 4.320 0.000 0.000 0.270 6 K C 0.008 176.608 176.600 0.000 0.000 1.002 6 K CA -0.317 55.970 56.287 0.000 0.000 0.868 6 K CB 1.871 34.371 32.500 -0.000 0.000 1.093 6 K HN 0.069 nan 8.250 nan 0.000 0.454 7 S N 2.980 118.680 115.700 0.001 0.000 2.549 7 S HA 0.022 4.492 4.470 0.000 0.000 0.279 7 S C -0.430 174.171 174.600 0.002 0.000 1.321 7 S CA -0.479 57.722 58.200 0.002 0.000 1.054 7 S CB 0.328 63.529 63.200 0.002 0.000 0.899 7 S HN 0.532 nan 8.310 nan 0.000 0.497 8 Q N 2.176 121.977 119.800 0.001 0.000 2.359 8 Q HA 0.785 5.125 4.340 0.000 0.000 0.275 8 Q C -0.527 175.475 176.000 0.003 0.000 1.082 8 Q CA -1.052 54.752 55.803 0.001 0.000 0.849 8 Q CB 1.747 30.485 28.738 -0.000 0.000 1.377 8 Q HN 0.611 nan 8.270 nan 0.000 0.452 9 T N -2.068 112.488 114.554 0.004 0.000 2.843 9 T HA 0.417 4.767 4.350 0.000 0.000 0.302 9 T C -0.749 173.955 174.700 0.006 0.000 1.232 9 T CA -0.701 61.402 62.100 0.006 0.000 1.009 9 T CB 1.415 70.289 68.868 0.009 0.000 1.254 9 T HN 0.447 nan 8.240 nan 0.000 0.504 10 V N 2.536 122.455 119.914 0.009 0.000 2.673 10 V HA 0.341 4.461 4.120 0.000 0.000 0.303 10 V C 0.143 176.245 176.094 0.013 0.000 1.046 10 V CA 0.225 62.531 62.300 0.010 0.000 1.126 10 V CB 0.185 32.017 31.823 0.015 0.000 0.934 10 V HN 0.701 nan 8.190 nan 0.000 0.487 11 I N 5.275 125.848 120.570 0.005 0.000 2.478 11 I HA 0.451 4.621 4.170 0.000 0.000 0.287 11 I C -0.499 175.610 176.117 -0.014 0.000 1.042 11 I CA -0.770 60.532 61.300 0.004 0.000 1.067 11 I CB 2.095 40.091 38.000 -0.008 0.000 1.233 11 I HN 0.472 nan 8.210 nan 0.000 0.431 12 V N 2.670 122.590 119.914 0.009 0.000 2.581 12 V HA 1.101 5.221 4.120 0.000 0.000 0.303 12 V C 0.243 176.215 176.094 -0.203 0.000 1.041 12 V CA -0.107 62.166 62.300 -0.044 0.000 0.907 12 V CB 0.986 32.878 31.823 0.114 0.000 0.994 12 V HN 1.089 nan 8.190 nan 0.000 0.442 13 G N 3.683 112.135 108.800 -0.580 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 -3.196 171.373 174.900 -0.553 0.000 1.274 13 G CA -0.249 44.300 45.100 -0.919 0.000 1.018 13 G HN 0.985 nan 8.290 nan 0.000 0.486 14 P HA 0.693 nan 4.420 nan 0.000 0.280 14 P C -1.040 175.977 177.300 -0.471 0.000 1.272 14 P CA -0.575 62.322 63.100 -0.338 0.000 0.819 14 P CB 0.707 32.328 31.700 -0.131 0.000 1.122 15 W N 0.007 121.307 121.300 -0.000 0.000 2.656 15 W HA 0.504 5.164 4.660 -0.000 0.000 0.327 15 W C 0.498 177.017 176.519 -0.000 0.000 1.041 15 W CA 0.393 57.738 57.345 -0.000 0.000 1.229 15 W CB 1.719 31.179 29.460 -0.000 0.000 1.397 15 W HN 0.908 nan 8.180 nan 0.000 0.479 16 G N 1.170 110.083 108.800 0.188 0.000 2.358 16 G HA2 0.132 4.092 3.960 0.000 0.000 0.198 16 G HA3 0.132 4.092 3.960 0.000 0.000 0.198 16 G C -0.527 174.408 174.900 0.058 0.000 1.220 16 G CA -0.343 44.825 45.100 0.112 0.000 1.187 16 G HN 0.860 nan 8.290 nan 0.000 0.544 17 A N 0.485 123.330 122.820 0.041 0.000 2.591 17 A HA 0.476 4.796 4.320 0.000 0.000 0.244 17 A C 0.886 178.474 177.584 0.006 0.000 1.031 17 A CA 1.993 54.043 52.037 0.021 0.000 0.767 17 A CB -0.000 19.010 19.000 0.018 0.000 0.942 17 A HN 1.449 nan 8.150 nan 0.000 0.514 18 K N 0.000 120.400 120.400 0.000 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 -0.014 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