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 3m17_1_J DATA FIRST_RESID 1 DATA SEQUENCE RFXTGHFGXX YPC 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 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 175.914 176.300 -0.643 0.000 0.893 1 R CA 0.000 55.902 56.100 -0.329 0.000 0.921 1 R CB 0.000 30.145 30.300 -0.259 0.000 0.687 5 G N 0.087 109.046 108.800 0.265 0.000 2.606 5 G HA2 0.325 4.285 3.960 -0.000 0.000 0.252 5 G HA3 0.325 4.285 3.960 -0.000 0.000 0.252 5 G C 0.664 175.568 174.900 0.007 0.000 1.206 5 G CA -0.042 45.081 45.100 0.038 0.000 0.861 5 G HN 0.962 nan 8.290 nan 0.000 0.561 6 H N -0.216 118.728 119.070 -0.210 0.000 2.456 6 H HA -0.007 4.549 4.556 -0.000 0.000 0.296 6 H C 0.929 175.956 175.328 -0.503 0.000 1.079 6 H CA 1.405 57.219 56.048 -0.390 0.000 1.322 6 H CB -0.016 29.401 29.762 -0.575 0.000 1.388 6 H HN 0.325 nan 8.280 nan 0.000 0.538 7 F N 0.097 120.076 119.950 0.049 0.000 2.772 7 F HA 0.388 4.915 4.527 -0.000 0.000 0.302 7 F C 1.181 177.015 175.800 0.056 0.000 1.136 7 F CA 0.406 58.421 58.000 0.025 0.000 1.322 7 F CB 0.557 39.604 39.000 0.079 0.000 0.967 7 F HN 0.395 nan 8.300 nan 0.000 0.513 12 P HA 0.353 nan 4.420 nan 0.000 0.271 12 P C -0.787 176.525 177.300 0.020 0.000 1.216 12 P CA -0.089 63.037 63.100 0.043 0.000 0.771 12 P CB 0.398 32.117 31.700 0.031 0.000 0.864 13 C N 0.000 119.252 119.300 -0.079 0.000 0.000 13 C HA 0.000 4.460 4.460 -0.000 0.000 0.000 13 C CA 0.000 58.990 59.018 -0.047 0.000 0.000 13 C CB 0.000 27.739 27.740 -0.002 0.000 0.000 13 C HN 0.000 nan 8.230 nan 0.000 0.000