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 2av7_1_F DATA FIRST_RESID 1 DATA SEQUENCE LLFGYPVYV 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.891 176.870 0.036 0.000 1.165 1 L CA 0.000 54.851 54.840 0.018 0.000 0.813 1 L CB 0.000 42.068 42.059 0.015 0.000 0.961 2 L N 3.384 124.624 121.223 0.029 0.000 2.467 2 L HA 0.248 4.588 4.340 0.000 0.000 0.270 2 L C 0.008 176.934 176.870 0.093 0.000 1.205 2 L CA -0.113 54.760 54.840 0.055 0.000 0.828 2 L CB 0.343 42.413 42.059 0.019 0.000 1.101 2 L HN 0.554 nan 8.230 nan 0.000 0.479 3 F N 1.010 120.954 119.950 -0.010 0.000 2.572 3 F HA 0.170 4.697 4.527 -0.000 0.000 0.370 3 F C 1.122 176.904 175.800 -0.029 0.000 1.103 3 F CA -0.506 57.498 58.000 0.007 0.000 1.286 3 F CB 1.005 40.022 39.000 0.029 0.000 1.105 3 F HN 0.431 nan 8.300 nan 0.000 0.583 4 G N 4.773 113.129 108.800 -0.740 0.000 3.189 4 G HA2 0.029 3.989 3.960 0.000 0.000 0.225 4 G HA3 0.029 3.989 3.960 0.000 0.000 0.225 4 G C -0.789 173.521 174.900 -0.984 0.000 1.159 4 G CA 0.070 44.726 45.100 -0.741 0.000 0.763 4 G HN 0.518 nan 8.290 nan 0.000 0.549 5 Y N 0.213 119.883 120.300 -1.050 0.000 2.446 5 Y HA 0.471 5.021 4.550 -0.000 0.000 0.345 5 Y C -2.140 173.595 175.900 -0.277 0.000 0.984 5 Y CA -2.662 55.097 58.100 -0.570 0.000 1.058 5 Y CB 2.044 40.209 38.460 -0.492 0.000 1.220 5 Y HN -0.105 nan 8.280 nan 0.000 0.455 6 P HA 0.281 nan 4.420 nan 0.000 0.275 6 P C -1.150 176.149 177.300 -0.003 0.000 1.227 6 P CA -0.250 62.815 63.100 -0.058 0.000 0.781 6 P CB 1.114 32.777 31.700 -0.061 0.000 0.906 7 V N 4.075 123.917 119.914 -0.119 0.000 2.531 7 V HA 0.358 4.478 4.120 0.000 0.000 0.301 7 V C -0.914 175.067 176.094 -0.189 0.000 1.034 7 V CA -0.491 61.795 62.300 -0.022 0.000 0.865 7 V CB 1.143 33.011 31.823 0.074 0.000 0.995 7 V HN 0.414 nan 8.190 nan 0.000 0.424 8 Y N 2.986 123.323 120.300 0.061 0.000 2.393 8 Y HA 0.617 5.167 4.550 0.000 0.000 0.341 8 Y C 0.478 176.398 175.900 0.033 0.000 0.988 8 Y CA -0.959 57.167 58.100 0.043 0.000 1.078 8 Y CB 2.042 40.523 38.460 0.035 0.000 1.203 8 Y HN 0.612 nan 8.280 nan 0.000 0.453 9 V N 0.000 120.017 119.914 0.171 0.000 2.409 9 V HA 0.000 4.120 4.120 0.000 0.000 0.244 9 V CA 0.000 62.364 62.300 0.106 0.000 1.235 9 V CB 0.000 31.865 31.823 0.070 0.000 1.184 9 V HN 0.000 nan 8.190 nan 0.000 0.556