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 1ugw_1_H DATA FIRST_RESID 3 DATA SEQUENCE QSGISQTVIV GPWGAK 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 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 175.999 176.000 -0.001 0.000 1.003 3 Q CA 0.000 55.802 55.803 -0.001 0.000 1.022 3 Q CB 0.000 28.737 28.738 -0.001 0.000 1.108 4 S N -0.360 115.340 115.700 -0.001 0.000 2.549 4 S HA 0.591 5.061 4.470 0.000 0.000 0.297 4 S C 1.083 175.683 174.600 -0.000 0.000 1.115 4 S CA 0.366 58.566 58.200 -0.001 0.000 1.059 4 S CB 1.369 64.568 63.200 -0.001 0.000 1.046 4 S HN 1.305 nan 8.310 nan 0.000 0.506 5 G N 2.855 111.655 108.800 -0.000 0.000 3.124 5 G HA2 0.243 4.203 3.960 0.000 0.000 0.212 5 G HA3 0.243 4.203 3.960 0.000 0.000 0.212 5 G C 0.077 174.978 174.900 0.000 0.000 1.181 5 G CA -0.054 45.046 45.100 0.000 0.000 0.803 5 G HN 0.668 nan 8.290 nan 0.000 0.529 6 I N 0.989 121.559 120.570 0.000 0.000 2.339 6 I HA 0.215 4.385 4.170 0.000 0.000 0.290 6 I C 0.435 176.553 176.117 0.001 0.000 0.994 6 I CA -0.626 60.675 61.300 0.001 0.000 1.191 6 I CB 1.894 39.895 38.000 0.000 0.000 1.343 6 I HN -0.048 nan 8.210 nan 0.000 0.458 7 S N 6.122 121.823 115.700 0.002 0.000 2.560 7 S HA 0.144 4.614 4.470 0.000 0.000 0.284 7 S C -0.245 174.356 174.600 0.002 0.000 1.327 7 S CA -0.364 57.837 58.200 0.002 0.000 1.055 7 S CB 0.449 63.650 63.200 0.003 0.000 0.868 7 S HN 0.644 nan 8.310 nan 0.000 0.506 8 Q N 2.348 122.149 119.800 0.002 0.000 2.359 8 Q HA 0.774 5.114 4.340 0.000 0.000 0.275 8 Q C -1.081 174.921 176.000 0.004 0.000 1.082 8 Q CA -1.017 54.788 55.803 0.002 0.000 0.849 8 Q CB 1.655 30.393 28.738 0.001 0.000 1.377 8 Q HN 0.531 nan 8.270 nan 0.000 0.452 9 T N 0.101 114.658 114.554 0.005 0.000 2.900 9 T HA 0.346 4.696 4.350 0.000 0.000 0.303 9 T C -0.562 174.143 174.700 0.008 0.000 1.142 9 T CA -0.686 61.419 62.100 0.008 0.000 1.007 9 T CB 1.762 70.637 68.868 0.010 0.000 1.156 9 T HN 0.457 nan 8.240 nan 0.000 0.490 10 V N 2.605 122.526 119.914 0.011 0.000 2.655 10 V HA 0.317 4.437 4.120 0.000 0.000 0.300 10 V C -0.127 175.977 176.094 0.016 0.000 1.044 10 V CA 0.188 62.495 62.300 0.012 0.000 1.095 10 V CB 0.220 32.054 31.823 0.018 0.000 0.952 10 V HN 0.621 nan 8.190 nan 0.000 0.485 11 I N 5.328 125.903 120.570 0.009 0.000 2.499 11 I HA 0.504 4.674 4.170 0.000 0.000 0.288 11 I C -0.509 175.605 176.117 -0.004 0.000 1.048 11 I CA -0.804 60.502 61.300 0.010 0.000 1.062 11 I CB 2.094 40.092 38.000 -0.004 0.000 1.238 11 I HN 0.467 nan 8.210 nan 0.000 0.426 12 V N 2.501 122.429 119.914 0.023 0.000 2.715 12 V HA 1.104 5.224 4.120 0.000 0.000 0.310 12 V C 0.187 176.187 176.094 -0.157 0.000 1.054 12 V CA -0.138 62.150 62.300 -0.019 0.000 0.928 12 V CB 1.022 32.930 31.823 0.142 0.000 1.007 12 V HN 1.116 nan 8.190 nan 0.000 0.437 13 G N 3.239 111.706 108.800 -0.556 0.000 2.331 13 G HA2 0.224 4.184 3.960 0.000 0.000 0.479 13 G HA3 0.224 4.184 3.960 0.000 0.000 0.479 13 G C -2.907 171.671 174.900 -0.535 0.000 1.262 13 G CA -0.211 44.341 45.100 -0.912 0.000 1.029 13 G HN 1.089 nan 8.290 nan 0.000 0.487 14 P HA 0.648 nan 4.420 nan 0.000 0.280 14 P C -1.114 175.904 177.300 -0.470 0.000 1.272 14 P CA -0.510 62.388 63.100 -0.336 0.000 0.819 14 P CB 1.073 32.700 31.700 -0.122 0.000 1.122 15 W N -0.427 120.873 121.300 -0.000 0.000 2.656 15 W HA 0.485 5.145 4.660 -0.000 0.000 0.327 15 W C 0.416 176.935 176.519 -0.000 0.000 1.041 15 W CA 0.467 57.812 57.345 -0.000 0.000 1.229 15 W CB 1.939 31.399 29.460 -0.000 0.000 1.397 15 W HN 0.971 nan 8.180 nan 0.000 0.479 16 G N 0.957 109.868 108.800 0.186 0.000 2.250 16 G HA2 0.195 4.155 3.960 0.000 0.000 0.196 16 G HA3 0.195 4.155 3.960 0.000 0.000 0.196 16 G C -0.925 174.010 174.900 0.058 0.000 1.308 16 G CA -0.384 44.782 45.100 0.111 0.000 1.207 16 G HN 0.743 nan 8.290 nan 0.000 0.505 17 A N 0.279 123.123 122.820 0.039 0.000 2.498 17 A HA 0.606 4.926 4.320 0.000 0.000 0.239 17 A C 0.728 178.314 177.584 0.004 0.000 1.068 17 A CA 1.534 53.583 52.037 0.020 0.000 0.766 17 A CB 0.583 19.593 19.000 0.017 0.000 1.003 17 A HN 1.273 nan 8.150 nan 0.000 0.497 18 K N 0.000 120.398 120.400 -0.003 0.000 2.780 18 K HA 0.000 4.320 4.320 0.000 0.000 0.191 18 K CA 0.000 56.277 56.287 -0.017 0.000 0.838 18 K CB 0.000 32.491 32.500 -0.015 0.000 1.064 18 K HN 0.000 nan 8.250 nan 0.000 0.543