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 2otu_1_P DATA FIRST_RESID 1 DATA SEQUENCE QQQQQQQQQQ G 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 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 1 Q C 0.000 176.000 176.000 -0.000 0.000 1.003 1 Q CA 0.000 55.803 55.803 -0.000 0.000 1.022 1 Q CB 0.000 28.738 28.738 -0.000 0.000 1.108 2 Q N 0.600 120.400 119.800 -0.000 0.000 2.395 2 Q HA 0.016 4.356 4.340 -0.000 0.000 0.271 2 Q C -0.917 175.083 176.000 -0.000 0.000 1.026 2 Q CA 0.249 56.052 55.803 -0.000 0.000 0.900 2 Q CB 0.829 29.567 28.738 -0.000 0.000 1.266 2 Q HN 0.439 8.709 8.270 -0.000 0.000 0.430 3 Q N 2.736 122.536 119.800 -0.000 0.000 2.314 3 Q HA 0.109 4.449 4.340 -0.000 0.000 0.259 3 Q C -1.145 174.855 176.000 -0.000 0.000 0.951 3 Q CA -0.393 55.410 55.803 -0.000 0.000 0.909 3 Q CB 1.333 30.072 28.738 -0.000 0.000 1.236 3 Q HN 0.642 8.912 8.270 -0.000 0.000 0.444 4 Q N 3.045 122.845 119.800 -0.000 0.000 2.311 4 Q HA 0.003 4.343 4.340 -0.000 0.000 0.272 4 Q C -0.905 175.095 176.000 -0.000 0.000 1.012 4 Q CA 0.119 55.922 55.803 -0.000 0.000 0.891 4 Q CB 0.733 29.471 28.738 -0.000 0.000 1.201 4 Q HN 0.494 8.764 8.270 -0.000 0.000 0.391 5 Q N 3.206 123.006 119.800 -0.000 0.000 2.278 5 Q HA 0.298 4.638 4.340 -0.000 0.000 0.257 5 Q C -0.950 175.050 176.000 -0.000 0.000 0.928 5 Q CA -0.023 55.780 55.803 -0.000 0.000 0.932 5 Q CB 1.857 30.595 28.738 -0.000 0.000 1.221 5 Q HN 0.682 8.952 8.270 -0.000 0.000 0.434 6 Q N 1.040 120.840 119.800 -0.000 0.000 2.458 6 Q HA 0.562 4.902 4.340 -0.000 0.000 0.282 6 Q C -0.977 175.023 176.000 -0.000 0.000 1.106 6 Q CA -0.691 55.112 55.803 -0.000 0.000 0.814 6 Q CB 2.578 31.316 28.738 -0.000 0.000 1.425 6 Q HN 0.412 8.682 8.270 -0.000 0.000 0.437 7 Q N 0.806 120.606 119.800 -0.000 0.000 2.315 7 Q HA 0.231 4.571 4.340 -0.000 0.000 0.273 7 Q C -1.422 174.578 176.000 -0.000 0.000 1.053 7 Q CA -0.695 55.108 55.803 -0.000 0.000 0.817 7 Q CB 2.233 30.971 28.738 -0.000 0.000 1.326 7 Q HN 0.357 8.627 8.270 -0.000 0.000 0.423 8 Q N 1.963 121.763 119.800 -0.000 0.000 2.313 8 Q HA 0.026 4.366 4.340 -0.000 0.000 0.266 8 Q C 0.468 176.468 176.000 -0.000 0.000 0.989 8 Q CA 0.515 56.318 55.803 -0.000 0.000 0.890 8 Q CB 1.114 29.852 28.738 -0.000 0.000 1.200 8 Q HN 0.632 8.902 8.270 -0.000 0.000 0.396 9 Q N 1.258 121.058 119.800 -0.000 0.000 2.311 9 Q HA -0.067 4.273 4.340 -0.000 0.000 0.203 9 Q C 0.226 176.226 176.000 -0.000 0.000 0.954 9 Q CA 0.749 56.551 55.803 -0.000 0.000 0.885 9 Q CB 0.365 29.103 28.738 -0.000 0.000 0.963 9 Q HN 0.562 8.832 8.270 -0.000 0.000 0.471 10 Q N 0.007 119.807 119.800 -0.000 0.000 2.290 10 Q HA 0.515 4.855 4.340 -0.000 0.000 0.259 10 Q C -0.798 175.202 176.000 -0.000 0.000 0.941 10 Q CA -0.371 55.432 55.803 -0.000 0.000 0.912 10 Q CB 1.218 29.956 28.738 -0.000 0.000 1.244 10 Q HN 0.157 8.427 8.270 -0.000 0.000 0.441 11 G N 0.000 108.800 108.800 -0.000 0.000 0.000 11 G HA2 0.000 3.960 3.960 -0.000 0.000 0.000 11 G HA3 0.000 3.960 3.960 -0.000 0.000 0.000 11 G CA 0.000 45.100 45.100 -0.000 0.000 0.000 11 G HN 0.000 8.290 8.290 -0.000 0.000 0.000