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 2g2i_1_D DATA FIRST_RESID 104 DATA SEQUENCE EEIFGEF 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 104 E HA 0.000 nan 4.350 nan 0.000 0.291 104 E C 0.000 176.610 176.600 0.016 0.000 1.382 104 E CA 0.000 56.407 56.400 0.011 0.000 0.976 104 E CB 0.000 29.701 29.700 0.001 0.000 0.812 105 E N -0.342 119.874 120.200 0.027 0.000 2.404 105 E HA 0.613 4.963 4.350 0.000 0.000 0.261 105 E C 0.726 177.313 176.600 -0.021 0.000 1.074 105 E CA 0.526 56.956 56.400 0.051 0.000 0.917 105 E CB 0.395 30.139 29.700 0.074 0.000 0.965 105 E HN 0.747 nan 8.360 nan 0.000 0.433 106 I N -0.764 119.752 120.570 -0.091 0.000 3.565 106 I HA 0.191 4.362 4.170 0.000 0.000 0.287 106 I C -0.004 175.859 176.117 -0.424 0.000 1.193 106 I CA -0.113 60.957 61.300 -0.383 0.000 1.402 106 I CB 0.374 37.886 38.000 -0.813 0.000 1.284 106 I HN 0.536 nan 8.210 nan 0.000 0.454 107 F N 1.138 121.096 119.950 0.014 0.000 2.380 107 F HA 0.695 5.222 4.527 -0.000 0.000 0.321 107 F C 0.773 176.588 175.800 0.025 0.000 1.103 107 F CA -0.616 57.394 58.000 0.018 0.000 1.067 107 F CB 0.697 39.706 39.000 0.014 0.000 1.265 107 F HN -0.081 nan 8.300 nan 0.000 0.517 108 G N -1.010 107.925 108.800 0.225 0.000 2.349 108 G HA2 0.518 4.478 3.960 0.000 0.000 0.294 108 G HA3 0.518 4.478 3.960 0.000 0.000 0.294 108 G C -1.979 173.003 174.900 0.136 0.000 1.380 108 G CA -0.234 44.955 45.100 0.148 0.000 0.811 108 G HN 0.777 nan 8.290 nan 0.000 0.519 109 E N -1.115 119.156 120.200 0.118 0.000 2.243 109 E HA 0.817 5.167 4.350 0.000 0.000 0.260 109 E C -1.186 175.527 176.600 0.189 0.000 0.985 109 E CA -0.871 55.607 56.400 0.129 0.000 0.858 109 E CB 2.256 32.005 29.700 0.083 0.000 1.210 109 E HN 1.123 nan 8.360 nan 0.000 0.411 110 F N 0.000 119.962 119.950 0.021 0.000 2.286 110 F HA 0.000 4.527 4.527 0.001 0.000 0.279 110 F CA 0.000 58.009 58.000 0.015 0.000 1.383 110 F CB 0.000 39.008 39.000 0.013 0.000 1.145 110 F HN 0.000 nan 8.300 nan 0.000 0.574