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 1fyn_1_B DATA FIRST_RESID 1 DATA SEQUENCE PPAYPPPPVP 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.286 177.300 -0.023 0.000 1.155 1 P CA 0.000 63.092 63.100 -0.014 0.000 0.800 1 P CB 0.000 31.698 31.700 -0.004 0.000 0.726 2 P HA 0.324 nan 4.420 nan 0.000 0.218 2 P C 0.991 178.279 177.300 -0.021 0.000 1.149 2 P CA 1.252 64.297 63.100 -0.091 0.000 0.817 2 P CB -0.282 31.308 31.700 -0.184 0.000 0.785 3 A N 0.031 122.890 122.820 0.066 0.000 1.897 3 A HA -0.136 4.188 4.320 0.007 0.000 0.251 3 A C -0.359 177.359 177.584 0.224 0.000 1.288 3 A CA 1.007 53.122 52.037 0.130 0.000 0.747 3 A CB -2.521 16.523 19.000 0.073 0.000 1.182 3 A HN 0.521 nan 8.150 nan 0.000 0.292 4 Y N 2.461 122.761 120.300 -0.000 0.000 2.282 4 Y HA 0.527 5.077 4.550 -0.000 0.000 0.317 4 Y C -2.856 173.044 175.900 -0.000 0.000 1.236 4 Y CA -2.273 55.827 58.100 -0.000 0.000 1.134 4 Y CB 1.269 39.729 38.460 -0.000 0.000 1.267 4 Y HN 0.363 nan 8.280 nan 0.000 0.410 5 P HA 0.251 nan 4.420 nan 0.000 0.267 5 P C -2.602 174.754 177.300 0.094 0.000 1.205 5 P CA -0.795 62.350 63.100 0.075 0.000 0.765 5 P CB 0.064 31.775 31.700 0.017 0.000 0.828 6 P HA 0.053 nan 4.420 nan 0.000 0.261 6 P C -2.197 175.133 177.300 0.049 0.000 1.173 6 P CA -0.639 62.501 63.100 0.067 0.000 0.760 6 P CB -0.846 30.881 31.700 0.044 0.000 0.783 7 P HA 0.212 nan 4.420 nan 0.000 0.271 7 P C -2.335 174.977 177.300 0.020 0.000 1.216 7 P CA -1.117 62.000 63.100 0.029 0.000 0.776 7 P CB -0.581 31.139 31.700 0.033 0.000 0.881 8 P HA -0.024 nan 4.420 nan 0.000 0.267 8 P C -0.308 176.998 177.300 0.010 0.000 1.201 8 P CA -0.053 63.053 63.100 0.009 0.000 0.775 8 P CB 0.088 31.791 31.700 0.005 0.000 0.854 9 V N 2.369 122.288 119.914 0.008 0.000 2.843 9 V HA 0.152 4.276 4.120 0.007 0.000 0.305 9 V C -1.048 175.049 176.094 0.006 0.000 1.065 9 V CA -1.085 61.220 62.300 0.008 0.000 1.116 9 V CB -0.930 30.896 31.823 0.007 0.000 0.968 9 V HN 0.650 nan 8.190 nan 0.000 0.487 10 P HA 0.000 nan 4.420 nan 0.000 0.216 10 P CA 0.000 63.103 63.100 0.005 0.000 0.800 10 P CB 0.000 31.703 31.700 0.005 0.000 0.726