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 2rnw_1_B DATA FIRST_RESID 1 DATA SEQUENCE ARTKQTARXS TGGKA 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 1 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 1 A C 0.000 177.584 177.584 -0.000 0.000 1.274 1 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 1 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 2 R N -1.523 118.977 120.500 -0.000 0.000 3.525 2 R HA -0.225 4.115 4.340 -0.000 0.000 0.276 2 R C -1.289 175.011 176.300 -0.000 0.000 1.116 2 R CA 0.267 56.367 56.100 -0.000 0.000 0.745 2 R CB -1.159 29.141 30.300 -0.000 0.000 1.185 2 R HN 0.171 8.441 8.270 -0.000 0.000 0.454 3 T N -0.336 114.218 114.554 -0.000 0.000 2.875 3 T HA 0.100 4.450 4.350 -0.000 0.000 0.284 3 T C 0.545 175.245 174.700 -0.000 0.000 0.995 3 T CA -0.043 62.057 62.100 -0.000 0.000 1.060 3 T CB 0.597 69.465 68.868 -0.000 0.000 0.967 3 T HN -0.326 7.904 8.240 -0.000 0.011 0.476 4 K N 6.140 126.540 120.400 -0.000 0.000 2.459 4 K HA 0.225 4.545 4.320 -0.000 0.000 0.218 4 K C -0.586 176.014 176.600 -0.000 0.000 1.067 4 K CA -0.571 55.716 56.287 -0.000 0.000 1.045 4 K CB -0.639 31.860 32.500 -0.000 0.000 1.623 4 K HN 0.288 8.538 8.250 -0.000 0.000 0.509 5 Q N 2.799 122.599 119.800 -0.000 0.000 2.397 5 Q HA 0.049 4.389 4.340 -0.000 0.000 0.193 5 Q C -0.092 175.908 176.000 -0.000 0.000 1.083 5 Q CA 0.134 55.937 55.803 -0.000 0.000 1.108 5 Q CB 0.804 29.542 28.738 -0.000 0.000 1.172 5 Q HN 0.181 8.451 8.270 -0.000 0.000 0.617 6 T N -3.144 111.410 114.554 -0.000 0.000 2.993 6 T HA 0.029 4.379 4.350 -0.000 0.000 0.260 6 T C -0.828 173.872 174.700 -0.000 0.000 0.939 6 T CA -0.118 61.982 62.100 -0.000 0.000 0.886 6 T CB 0.292 69.160 68.868 -0.000 0.000 1.209 6 T HN 0.039 8.279 8.240 -0.000 0.000 0.518 7 A N 3.124 125.944 122.820 -0.000 0.000 2.526 7 A HA -0.096 4.224 4.320 -0.000 0.000 0.287 7 A C 0.445 178.029 177.584 -0.000 0.000 1.232 7 A CA 0.574 52.611 52.037 -0.000 0.000 0.900 7 A CB -0.438 18.562 19.000 -0.000 0.000 1.077 7 A HN -0.198 7.952 8.150 -0.000 0.000 0.535 11 T N 2.986 117.540 114.554 -0.000 0.000 2.822 11 T HA -0.016 4.334 4.350 -0.000 0.000 0.288 11 T C -0.238 174.462 174.700 -0.000 0.000 0.991 11 T CA 0.549 62.649 62.100 -0.000 0.000 1.176 11 T CB 0.626 69.494 68.868 -0.000 0.000 0.951 11 T HN -0.303 7.937 8.240 -0.000 0.000 0.526 12 G N 3.871 112.671 108.800 -0.000 0.000 2.509 12 G HA2 0.026 3.986 3.960 -0.000 0.000 0.175 12 G HA3 0.026 3.986 3.960 -0.000 0.000 0.175 12 G C -1.354 173.546 174.900 -0.000 0.000 1.539 12 G CA -0.013 45.087 45.100 -0.000 0.000 0.665 12 G HN 0.386 8.676 8.290 -0.000 0.000 1.105 13 G N -0.353 108.447 108.800 -0.000 0.000 1.873 13 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.199 13 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.199 13 G C -1.536 173.364 174.900 -0.000 0.000 1.821 13 G CA 0.224 45.324 45.100 -0.000 0.000 0.955 13 G HN -0.384 7.906 8.290 -0.000 0.000 0.616 14 K N 1.355 121.755 120.400 -0.000 0.000 2.652 14 K HA 0.461 4.781 4.320 -0.000 0.000 0.249 14 K C -1.502 175.098 176.600 -0.000 0.000 0.986 14 K CA 0.308 56.595 56.287 -0.000 0.000 0.867 14 K CB 0.903 33.403 32.500 -0.000 0.000 1.201 14 K HN 0.098 8.348 8.250 -0.000 0.000 0.450 15 A N 0.000 122.820 122.820 -0.000 0.000 2.254 15 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 15 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 15 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 15 A HN 0.000 8.150 8.150 -0.000 0.000 0.486