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 2fse_1_E DATA FIRST_RESID 999 DATA SEQUENCE AGFKGEQGPK GEPG 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 999 A HA 0.000 nan 4.320 nan 0.000 0.244 999 A C 0.000 177.515 177.584 -0.116 0.000 1.274 999 A CA 0.000 51.999 52.037 -0.063 0.000 0.836 999 A CB 0.000 18.965 19.000 -0.058 0.000 0.831 1000 G N -0.391 108.338 108.800 -0.119 0.000 3.046 1000 G HA2 0.525 4.484 3.960 -0.002 0.000 0.137 1000 G HA3 0.525 4.484 3.960 -0.002 0.000 0.137 1000 G C -0.377 174.443 174.900 -0.134 0.000 1.207 1000 G CA -0.508 44.454 45.100 -0.231 0.000 1.218 1000 G HN 0.521 nan 8.290 nan 0.000 0.625 1001 F N 2.301 122.251 119.950 -0.000 0.000 2.413 1001 F HA 0.005 4.532 4.527 -0.000 0.000 0.416 1001 F C 1.243 177.043 175.800 -0.000 0.000 0.949 1001 F CA 0.697 58.697 58.000 -0.000 0.000 1.162 1001 F CB 0.261 39.261 39.000 -0.000 0.000 0.897 1001 F HN -0.009 nan 8.300 nan 0.000 0.540 1002 K N 2.335 122.878 120.400 0.239 0.000 2.098 1002 K HA 0.568 4.886 4.320 -0.002 0.000 0.258 1002 K C 0.294 176.949 176.600 0.092 0.000 0.973 1002 K CA -0.662 55.699 56.287 0.123 0.000 0.898 1002 K CB 1.686 34.237 32.500 0.085 0.000 1.057 1002 K HN 0.717 nan 8.250 nan 0.000 0.447 1003 G N 0.970 109.802 108.800 0.053 0.000 2.388 1003 G HA2 0.200 4.158 3.960 -0.002 0.000 0.330 1003 G HA3 0.200 4.158 3.960 -0.002 0.000 0.330 1003 G C -1.067 173.845 174.900 0.019 0.000 1.142 1003 G CA -0.276 44.838 45.100 0.025 0.000 0.908 1003 G HN 0.463 nan 8.290 nan 0.000 0.473 1004 E N 1.796 122.002 120.200 0.009 0.000 1.996 1004 E HA 0.240 4.589 4.350 -0.002 0.000 0.280 1004 E C 0.711 177.313 176.600 0.005 0.000 1.092 1004 E CA -0.283 56.122 56.400 0.009 0.000 0.862 1004 E CB 0.204 29.907 29.700 0.005 0.000 1.066 1004 E HN 0.485 nan 8.360 nan 0.000 0.396 1005 Q N 1.648 121.452 119.800 0.007 0.000 2.624 1005 Q HA 0.357 4.696 4.340 -0.002 0.000 0.256 1005 Q C 0.224 176.225 176.000 0.002 0.000 1.119 1005 Q CA 1.075 56.881 55.803 0.005 0.000 0.995 1005 Q CB 0.535 29.276 28.738 0.006 0.000 1.318 1005 Q HN 0.669 nan 8.270 nan 0.000 0.534 1006 G N 0.588 109.389 108.800 0.001 0.000 2.620 1006 G HA2 0.600 4.558 3.960 -0.002 0.000 0.301 1006 G HA3 0.600 4.558 3.960 -0.002 0.000 0.301 1006 G C -2.423 172.477 174.900 0.001 0.000 1.347 1006 G CA -0.966 44.134 45.100 0.000 0.000 0.971 1006 G HN 0.554 nan 8.290 nan 0.000 0.488 1007 P HA 0.425 nan 4.420 nan 0.000 0.275 1007 P C -0.851 176.449 177.300 -0.000 0.000 1.266 1007 P CA -0.340 62.760 63.100 0.000 0.000 0.793 1007 P CB 1.399 33.099 31.700 0.000 0.000 1.074 1008 K N -0.351 120.049 120.400 0.000 0.000 2.164 1008 K HA 0.520 4.838 4.320 -0.002 0.000 0.258 1008 K C 0.522 177.122 176.600 -0.000 0.000 0.951 1008 K CA -0.693 55.594 56.287 -0.000 0.000 0.844 1008 K CB 1.549 34.050 32.500 0.000 0.000 1.099 1008 K HN 0.634 nan 8.250 nan 0.000 0.435 1009 G N 1.225 110.025 108.800 -0.001 0.000 2.544 1009 G HA2 -0.025 3.934 3.960 -0.002 0.000 0.242 1009 G HA3 -0.025 3.934 3.960 -0.002 0.000 0.242 1009 G C -0.404 174.496 174.900 -0.000 0.000 1.247 1009 G CA -0.145 44.955 45.100 -0.001 0.000 0.840 1009 G HN 0.590 nan 8.290 nan 0.000 0.578 1010 E N 1.478 121.678 120.200 -0.000 0.000 2.351 1010 E HA 0.288 4.637 4.350 -0.002 0.000 0.266 1010 E C -1.648 174.952 176.600 -0.000 0.000 1.031 1010 E CA -0.960 55.439 56.400 -0.000 0.000 0.911 1010 E CB 0.175 29.875 29.700 -0.000 0.000 0.986 1010 E HN 0.239 nan 8.360 nan 0.000 0.446 1011 P HA 0.261 nan 4.420 nan 0.000 0.269 1011 P C -0.467 176.833 177.300 -0.000 0.000 1.217 1011 P CA -0.119 62.981 63.100 -0.000 0.000 0.783 1011 P CB 1.009 32.709 31.700 -0.000 0.000 0.898 1012 G N 0.000 108.800 108.800 -0.001 0.000 5.446 1012 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 1012 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 1012 G CA 0.000 45.100 45.100 -0.001 0.000 0.502 1012 G HN 0.000 nan 8.290 nan 0.000 0.925