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 2zne_1_C DATA FIRST_RESID 2 DATA SEQUENCE GPPYPTYPGY PGYSQ 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 2 G C 0.000 174.820 174.900 -0.133 0.000 0.946 2 G CA 0.000 45.059 45.100 -0.068 0.000 0.502 3 P HA 0.339 nan 4.420 nan 0.000 0.270 3 P C -2.062 174.984 177.300 -0.423 0.000 1.223 3 P CA -0.985 61.808 63.100 -0.512 0.000 0.785 3 P CB 0.505 31.466 31.700 -1.232 0.000 0.923 4 P HA 0.079 nan 4.420 nan 0.000 0.253 4 P C -0.978 176.327 177.300 0.008 0.000 1.508 4 P CA 0.124 63.169 63.100 -0.093 0.000 0.883 4 P CB -0.547 31.162 31.700 0.015 0.000 1.519 5 Y N -3.143 117.183 120.300 0.043 0.000 2.562 5 Y HA 0.741 5.293 4.550 0.002 0.000 0.345 5 Y C -2.875 173.037 175.900 0.019 0.000 1.045 5 Y CA -3.725 54.400 58.100 0.041 0.000 1.028 5 Y CB -0.310 38.181 38.460 0.051 0.000 1.297 5 Y HN -0.333 nan 8.280 nan 0.000 0.463 6 P HA 0.030 nan 4.420 nan 0.000 0.264 6 P C 0.169 177.442 177.300 -0.045 0.000 1.183 6 P CA 0.263 63.238 63.100 -0.209 0.000 0.763 6 P CB 0.818 32.393 31.700 -0.208 0.000 0.807 7 T N 2.678 117.067 114.554 -0.275 0.000 3.415 7 T HA 0.472 4.824 4.350 0.002 0.000 0.282 7 T C -1.159 173.543 174.700 0.003 0.000 1.007 7 T CA -0.494 61.650 62.100 0.073 0.000 0.958 7 T CB -1.110 67.871 68.868 0.189 0.000 1.171 7 T HN 0.439 nan 8.240 nan 0.000 0.500 8 Y N -2.872 117.079 120.300 -0.582 0.000 2.895 8 Y HA 0.418 4.969 4.550 0.003 0.000 0.399 8 Y C -3.592 171.715 175.900 -0.990 0.000 1.127 8 Y CA -1.851 55.840 58.100 -0.682 0.000 1.395 8 Y CB -0.177 38.108 38.460 -0.292 0.000 1.520 8 Y HN -0.077 nan 8.280 nan 0.000 0.527 9 P HA 0.337 nan 4.420 nan 0.000 0.251 9 P C 0.421 177.500 177.300 -0.369 0.000 1.718 9 P CA 0.288 63.014 63.100 -0.623 0.000 1.119 9 P CB 0.783 32.383 31.700 -0.167 0.000 1.762 10 G N 1.628 110.082 108.800 -0.578 0.000 3.088 10 G HA2 0.162 4.124 3.960 0.002 0.000 0.217 10 G HA3 0.162 4.124 3.960 0.002 0.000 0.217 10 G C -0.218 174.683 174.900 0.000 0.000 1.159 10 G CA 0.122 45.117 45.100 -0.175 0.000 0.760 10 G HN 0.463 nan 8.290 nan 0.000 0.550 11 Y N -2.340 117.959 120.300 -0.002 0.000 2.656 11 Y HA 0.678 5.229 4.550 0.001 0.000 0.334 11 Y C -3.012 172.928 175.900 0.067 0.000 1.179 11 Y CA -3.294 54.828 58.100 0.037 0.000 1.050 11 Y CB 0.332 38.814 38.460 0.037 0.000 1.308 11 Y HN -0.174 nan 8.280 nan 0.000 0.456 12 P HA 0.336 nan 4.420 nan 0.000 0.275 12 P C -0.276 177.193 177.300 0.282 0.000 1.227 12 P CA -0.036 63.162 63.100 0.164 0.000 0.781 12 P CB 1.064 32.841 31.700 0.128 0.000 0.906 13 G N 1.530 110.433 108.800 0.172 0.000 2.800 13 G HA2 0.104 4.066 3.960 0.002 0.000 0.340 13 G HA3 0.104 4.066 3.960 0.002 0.000 0.340 13 G C 0.351 175.280 174.900 0.049 0.000 1.089 13 G CA -0.348 44.796 45.100 0.072 0.000 1.144 13 G HN 0.497 nan 8.290 nan 0.000 0.461 14 Y N 2.905 123.039 120.300 -0.277 0.000 2.173 14 Y HA -0.245 4.306 4.550 0.001 0.000 0.282 14 Y C 1.803 177.621 175.900 -0.137 0.000 1.192 14 Y CA 2.091 59.961 58.100 -0.384 0.000 1.176 14 Y CB 0.410 38.459 38.460 -0.685 0.000 0.969 14 Y HN 0.378 nan 8.280 nan 0.000 0.519 15 S N 1.214 116.899 115.700 -0.025 0.000 2.979 15 S HA 0.342 4.813 4.470 0.002 0.000 0.210 15 S C -0.512 174.062 174.600 -0.043 0.000 1.364 15 S CA -0.430 57.736 58.200 -0.056 0.000 1.208 15 S CB 0.269 63.499 63.200 0.049 0.000 1.167 15 S HN 0.476 nan 8.310 nan 0.000 0.519 16 Q N 0.000 119.764 119.800 -0.060 0.000 0.000 16 Q HA 0.000 4.341 4.340 0.002 0.000 0.000 16 Q CA 0.000 55.787 55.803 -0.026 0.000 0.000 16 Q CB 0.000 28.740 28.738 0.004 0.000 0.000 16 Q HN 0.000 nan 8.270 nan 0.000 0.000