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 1pnn_1_A DATA FIRST_RESID 10 DATA SEQUENCE HGSSGH 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 10 H HA 0.000 4.560 4.556 0.007 0.000 0.296 10 H C 0.000 175.335 175.328 0.012 0.000 0.993 10 H CA 0.000 56.053 56.048 0.009 0.000 1.023 10 H CB 0.000 29.768 29.762 0.009 0.000 1.292 11 G N 1.462 110.290 108.800 0.047 0.000 2.877 11 G HA2 -0.175 3.793 3.960 0.015 0.000 0.279 11 G HA3 -0.175 3.812 3.960 0.045 0.000 0.279 11 G C -0.503 174.429 174.900 0.053 0.000 1.431 11 G CA -0.914 44.210 45.100 0.039 0.000 0.883 11 G HN -0.199 8.079 8.290 -0.021 0.000 0.547 12 S N -0.415 115.308 115.700 0.038 0.000 2.563 12 S HA 0.134 4.628 4.470 0.039 0.000 0.284 12 S C 0.760 175.395 174.600 0.059 0.000 1.331 12 S CA 1.186 59.410 58.200 0.040 0.000 1.047 12 S CB 1.850 65.063 63.200 0.023 0.000 0.859 12 S HN 0.396 8.723 8.310 0.028 0.000 0.514 13 S N 3.191 118.935 115.700 0.074 0.000 2.452 13 S HA 0.047 4.586 4.470 0.115 0.000 0.225 13 S C 0.984 175.649 174.600 0.108 0.000 1.057 13 S CA 0.831 59.106 58.200 0.124 0.000 0.949 13 S CB 0.387 63.718 63.200 0.219 0.000 0.836 13 S HN 0.220 8.565 8.310 0.059 0.000 0.518 14 G N 2.149 110.971 108.800 0.036 0.000 2.363 14 G HA2 -0.291 3.655 3.960 -0.024 0.000 0.238 14 G HA3 -0.291 3.686 3.960 0.028 0.000 0.238 14 G C -0.122 174.750 174.900 -0.047 0.000 1.062 14 G CA -0.043 45.056 45.100 -0.000 0.000 0.629 14 G HN 0.185 8.479 8.290 0.007 0.000 0.514 15 H N 0.000 119.074 119.070 0.007 0.000 2.539 15 H HA 0.000 4.559 4.556 0.004 0.000 0.296 15 H CA 0.000 56.051 56.048 0.005 0.000 1.023 15 H CB 0.000 29.765 29.762 0.004 0.000 1.292 15 H HN 0.000 8.331 8.280 0.226 0.085 0.496