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 1ugy_1_B 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 -0.002 0.000 1.022 3 Q CB 0.000 28.737 28.738 -0.001 0.000 1.108 4 S N -1.533 114.166 115.700 -0.001 0.000 2.718 4 S HA 0.755 5.225 4.470 -0.000 0.000 0.292 4 S C 1.148 175.748 174.600 -0.001 0.000 1.125 4 S CA 0.166 58.366 58.200 -0.001 0.000 1.013 4 S CB 1.300 64.500 63.200 -0.001 0.000 1.192 4 S HN 2.111 nan 8.310 nan 0.000 0.535 5 G N -0.268 108.532 108.800 -0.000 0.000 3.448 5 G HA2 0.351 4.311 3.960 -0.000 0.000 0.261 5 G HA3 0.351 4.311 3.960 -0.000 0.000 0.261 5 G C -0.024 174.876 174.900 0.000 0.000 1.173 5 G CA -0.304 44.796 45.100 -0.000 0.000 0.835 5 G HN 0.550 nan 8.290 nan 0.000 0.534 6 I N 0.925 121.495 120.570 0.000 0.000 2.404 6 I HA 0.265 4.435 4.170 -0.000 0.000 0.293 6 I C 0.251 176.369 176.117 0.001 0.000 0.992 6 I CA -0.615 60.685 61.300 0.000 0.000 1.149 6 I CB 1.617 39.617 38.000 -0.000 0.000 1.315 6 I HN -0.029 nan 8.210 nan 0.000 0.446 7 S N 5.582 121.283 115.700 0.001 0.000 2.576 7 S HA 0.218 4.688 4.470 -0.000 0.000 0.276 7 S C -0.152 174.449 174.600 0.002 0.000 1.339 7 S CA -0.206 57.995 58.200 0.002 0.000 1.039 7 S CB 0.710 63.911 63.200 0.003 0.000 0.902 7 S HN 0.585 nan 8.310 nan 0.000 0.516 8 Q N 1.326 121.128 119.800 0.002 0.000 2.297 8 Q HA 0.632 4.972 4.340 -0.000 0.000 0.269 8 Q C -0.907 175.095 176.000 0.003 0.000 1.051 8 Q CA -0.822 54.982 55.803 0.002 0.000 0.869 8 Q CB 2.198 30.936 28.738 0.000 0.000 1.346 8 Q HN 0.694 nan 8.270 nan 0.000 0.457 9 T N -0.298 114.258 114.554 0.004 0.000 2.853 9 T HA 0.287 4.637 4.350 -0.000 0.000 0.311 9 T C -0.839 173.865 174.700 0.007 0.000 1.307 9 T CA -0.639 61.465 62.100 0.007 0.000 1.019 9 T CB 1.512 70.385 68.868 0.010 0.000 1.264 9 T HN 0.287 nan 8.240 nan 0.000 0.497 10 V N 2.371 122.291 119.914 0.010 0.000 2.715 10 V HA 0.396 4.516 4.120 -0.000 0.000 0.299 10 V C -0.214 175.889 176.094 0.014 0.000 1.054 10 V CA 0.048 62.355 62.300 0.011 0.000 1.077 10 V CB 0.450 32.282 31.823 0.016 0.000 0.972 10 V HN 0.621 nan 8.190 nan 0.000 0.484 11 I N 5.336 125.910 120.570 0.007 0.000 2.500 11 I HA 0.412 4.582 4.170 -0.000 0.000 0.286 11 I C -0.429 175.681 176.117 -0.010 0.000 1.063 11 I CA -0.737 60.567 61.300 0.006 0.000 1.062 11 I CB 1.972 39.968 38.000 -0.007 0.000 1.223 11 I HN 0.466 nan 8.210 nan 0.000 0.435 12 V N 2.835 122.759 119.914 0.017 0.000 2.612 12 V HA 1.095 5.215 4.120 -0.000 0.000 0.301 12 V C 0.370 176.362 176.094 -0.170 0.000 1.046 12 V CA -0.059 62.225 62.300 -0.027 0.000 0.946 12 V CB 0.966 32.868 31.823 0.131 0.000 1.003 12 V HN 1.085 nan 8.190 nan 0.000 0.459 13 G N 3.225 111.694 108.800 -0.552 0.000 2.343 13 G HA2 0.225 4.185 3.960 -0.000 0.000 0.562 13 G HA3 0.225 4.185 3.960 -0.000 0.000 0.562 13 G C -2.882 171.697 174.900 -0.534 0.000 1.269 13 G CA -0.241 44.326 45.100 -0.888 0.000 1.011 13 G HN 1.090 nan 8.290 nan 0.000 0.498 14 P HA 0.675 nan 4.420 nan 0.000 0.283 14 P C -1.111 175.912 177.300 -0.461 0.000 1.278 14 P CA -0.576 62.320 63.100 -0.341 0.000 0.834 14 P CB 1.127 32.755 31.700 -0.121 0.000 1.150 15 W N -0.481 120.819 121.300 -0.000 0.000 2.632 15 W HA 0.489 5.149 4.660 -0.000 0.000 0.328 15 W C 0.415 176.934 176.519 -0.000 0.000 1.044 15 W CA 0.481 57.826 57.345 -0.000 0.000 1.225 15 W CB 1.939 31.399 29.460 -0.000 0.000 1.396 15 W HN 0.979 nan 8.180 nan 0.000 0.499 16 G N 0.835 109.746 108.800 0.185 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 -0.816 174.118 174.900 0.057 0.000 1.267 16 G CA -0.408 44.758 45.100 0.109 0.000 1.127 16 G HN 0.761 nan 8.290 nan 0.000 0.498 17 A N 0.417 123.260 122.820 0.038 0.000 2.466 17 A HA 0.560 4.880 4.320 -0.000 0.000 0.238 17 A C 1.035 178.621 177.584 0.003 0.000 1.074 17 A CA 1.318 53.367 52.037 0.019 0.000 0.774 17 A CB -0.051 18.959 19.000 0.016 0.000 1.015 17 A HN 1.405 nan 8.150 nan 0.000 0.498 18 K N 0.000 120.397 120.400 -0.004 0.000 2.780 18 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 18 K CA 0.000 56.276 56.287 -0.018 0.000 0.838 18 K CB 0.000 32.490 32.500 -0.017 0.000 1.064 18 K HN 0.000 nan 8.250 nan 0.000 0.543