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 2g1t_1_G DATA FIRST_RESID 105 DATA SEQUENCE EIFGEFE 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 105 E HA 0.000 nan 4.350 nan 0.000 0.291 105 E C 0.000 176.619 176.600 0.031 0.000 1.382 105 E CA 0.000 56.432 56.400 0.053 0.000 0.976 105 E CB 0.000 29.741 29.700 0.069 0.000 0.812 106 I N 0.472 121.074 120.570 0.053 0.000 2.927 106 I HA 0.129 4.634 4.170 0.557 0.000 0.268 106 I C 0.267 176.257 176.117 -0.213 0.000 1.153 106 I CA 0.569 61.815 61.300 -0.089 0.000 1.459 106 I CB 0.355 38.285 38.000 -0.116 0.000 1.149 106 I HN 0.270 nan 8.210 nan 0.000 0.443 107 F N 1.054 121.008 119.950 0.007 0.000 2.399 107 F HA 0.614 5.150 4.527 0.015 0.000 0.334 107 F C 0.703 176.515 175.800 0.020 0.000 1.097 107 F CA -0.545 57.462 58.000 0.013 0.000 1.076 107 F CB 1.407 40.416 39.000 0.013 0.000 1.162 107 F HN -0.171 nan 8.300 nan 0.000 0.495 108 G N 1.689 110.600 108.800 0.186 0.000 2.692 108 G HA2 0.526 4.821 3.960 0.557 0.000 0.291 108 G HA3 0.526 4.821 3.960 0.557 0.000 0.291 108 G C -1.821 173.172 174.900 0.155 0.000 1.423 108 G CA -0.870 44.313 45.100 0.140 0.000 0.843 108 G HN 0.484 nan 8.290 nan 0.000 0.486 109 E N -0.523 119.762 120.200 0.142 0.000 2.242 109 E HA 0.587 5.271 4.350 0.557 0.000 0.275 109 E C -1.620 175.105 176.600 0.209 0.000 1.002 109 E CA -0.548 55.939 56.400 0.146 0.000 0.841 109 E CB 2.638 32.392 29.700 0.090 0.000 1.109 109 E HN 0.281 nan 8.360 nan 0.000 0.394 110 F N 0.800 120.766 119.950 0.026 0.000 2.581 110 F HA 0.523 5.375 4.527 0.542 0.000 0.311 110 F C -0.444 175.364 175.800 0.014 0.000 1.113 110 F CA -0.109 57.900 58.000 0.016 0.000 0.935 110 F CB 1.361 40.367 39.000 0.011 0.000 1.232 110 F HN 0.596 nan 8.300 nan 0.000 0.445 111 E N 0.000 119.577 120.200 -1.038 0.000 2.725 111 E HA 0.000 4.684 4.350 0.557 0.000 0.291 111 E CA 0.000 55.930 56.400 -0.784 0.000 0.976 111 E CB 0.000 29.500 29.700 -0.333 0.000 0.812 111 E HN 0.000 nan 8.360 nan 0.000 0.440