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 2g2f_1_C DATA FIRST_RESID 104 DATA SEQUENCE EAIFAAPF 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 0.000 176.613 176.600 0.022 0.000 1.382 104 E CA 0.000 56.410 56.400 0.017 0.000 0.976 104 E CB 0.000 29.706 29.700 0.011 0.000 0.812 105 A N -0.620 122.219 122.820 0.031 0.000 2.415 105 A HA 0.304 4.625 4.320 0.001 0.000 0.680 105 A C 0.429 178.020 177.584 0.012 0.000 0.140 105 A CA 0.305 52.368 52.037 0.043 0.000 0.059 105 A CB -1.834 17.193 19.000 0.045 0.000 3.939 105 A HN 1.012 nan 8.150 nan 0.000 0.545 106 I N 0.939 121.510 120.570 0.000 0.000 3.366 106 I HA 0.273 4.444 4.170 0.001 0.000 0.267 106 I C 0.482 176.455 176.117 -0.239 0.000 1.149 106 I CA 0.172 61.366 61.300 -0.177 0.000 1.436 106 I CB 0.137 37.918 38.000 -0.365 0.000 1.379 106 I HN 0.579 nan 8.210 nan 0.000 0.460 107 F N 1.743 121.707 119.950 0.023 0.000 2.394 107 F HA 0.651 5.178 4.527 0.001 0.000 0.340 107 F C 0.351 176.159 175.800 0.013 0.000 1.105 107 F CA -0.558 57.451 58.000 0.016 0.000 1.124 107 F CB 1.048 40.050 39.000 0.004 0.000 1.145 107 F HN -0.063 nan 8.300 nan 0.000 0.505 108 A N 1.287 124.211 122.820 0.173 0.000 2.601 108 A HA 0.819 5.140 4.320 0.001 0.000 0.291 108 A C -1.638 175.914 177.584 -0.054 0.000 1.075 108 A CA -0.719 51.350 52.037 0.053 0.000 0.671 108 A CB 0.620 19.665 19.000 0.076 0.000 1.277 108 A HN 0.998 nan 8.150 nan 0.000 0.417 109 A N 1.652 124.356 122.820 -0.193 0.000 2.289 109 A HA 0.712 5.032 4.320 0.001 0.000 0.298 109 A C -2.225 175.047 177.584 -0.520 0.000 1.208 109 A CA -1.277 50.611 52.037 -0.249 0.000 0.845 109 A CB -0.744 18.135 19.000 -0.201 0.000 1.125 109 A HN 0.585 nan 8.150 nan 0.000 0.517 110 P HA 0.123 nan 4.420 nan 0.000 0.269 110 P C -0.595 176.431 177.300 -0.458 0.000 1.200 110 P CA 0.639 63.572 63.100 -0.279 0.000 0.779 110 P CB 0.112 31.785 31.700 -0.046 0.000 0.841 111 F N 0.000 119.956 119.950 0.010 0.000 2.286 111 F HA 0.000 4.528 4.527 0.001 0.000 0.279 111 F CA 0.000 58.005 58.000 0.008 0.000 1.383 111 F CB 0.000 39.004 39.000 0.006 0.000 1.145 111 F HN 0.000 nan 8.300 nan 0.000 0.574