Supplementary Material for the manuscript by Alcaraz et al.

Supplementary Table

Table S1: Chemical shifts (, ppm from TSP) of CACW40A (pH 7.0, 293 K)†
NH / 15N / H / H2 / H3 / H2 / H3 / H2 / H3 / H2 / H3 / H
Met1
Ser2 / 8.55‡ / 4.60‡ / 3.95‡ / 3.75‡
Pro3 / 4.64‡
Thr4 / 8.28 / 117.5 / 4.37 / 4.31 / 1.21
Ser5 / 8.39‡ / 4.27‡ / 3.95‡ / 3.83‡
Ile6 / 7.68‡ / 4.07 / 1.61 / 0.72 (Me) / 1.10 / 0.90 / 0.19 (Me)
Leu7 / 8.63 / 119.5‡ / 4.28 / 1.78 / 1.58 / 0.72 (Me)
Asp8 / 7.73 / 115.7 / 4.75 / 2.92* / 2.63*
Ile9 / 7.50 / 122.3 / 4.17 / 2.31 / 0.72 (Me) / 1.62 / 1.38 / 0.98 (Me)
Arg10 / 8.35 / 124.5 / 4.95 / 1.82 / 1.65* / 1.54* / 3.23 / 3.14 / 9.36 (NH)
Gln11 / 7.14 / 126.0 / 4.61 / 2.32 / 2.11 / 2.91 / 2.66
Gly12 / 9.90 / 117.2 / 4.42;4.00
Pro13 / 4.45 / 2.08 / 2.90 / 2.34 / 3.17* / 3.83*
Lys14 / 7.70 / 127.0 / 4.09 / 1.80 / 1.78 / 1.58 / 1.55
Glu15 / 8.34 / 119.2 / 4.10 / 2.40 / 2.14 / 2.39
Pro16 / 4.23 / 2.03* / 2.13* / 2.32 / 3.84 / 3.32
Phe17 / 9.25 / 128.3 / 4.22 / 2.99* / 2.58* / 7.31 / 7.12 / 6.95
Arg18 / 9.21 / 115.5 / 3.81 / 1.82* / 1.99* / 1.77 / 1.54 / 3.42 / 3.23
Asp19 / 7.07 / 119.0 / 4.48 / 2.91
Tyr20 / 7.61 / 124.5 / 4.54 / 2.91 / 2.89 / 6.94 / 6.42
Val21 / 8.31 / 120.6 / 2.74 / 1.83 / 0.89 (Me) / 0.25 (Me)
Asp22 / 7.55 / 118.0 / 4.48 / 2.83 / 2.75
Arg23 / 7.97 / 119.7 / 4.08 / 2.08 / 1.90 / 1.60 / 1.57 / 3.43 / 3.22 / 9.48 (NH)
Phe24 / 9.04 / 124.5 / 3.70 / 2.91 / 2.30 / 6.43 / 6.95 / 7.02
Tyr25 / 8.77 / 117.0 / 4.16 / 3.03 / 7.33 / 6.72 / 9.27b
Lys26 / 8.37 / 120.8 / 4.05 / 1.98 / 1.95 / 1.63
Thr27 / 7.73 / 117.5 / 4.06 / 3.92 / 0.98 (Me)
Leu28 / 8.10 / 122.8 / 3.84 / 1.89 / 1.98 / 1.63 / 0.81 (Me) / 0.73 (Me)
Arg29 / 8.05 / 116.6 / 4.13 / 1.89* / 1.63* / 1.48 / 1.39 / 3.25
Ala30 / 7.53 / 121.3 / 4.29 / 1.53 (Me)
Glu31 / 7.84 / 118.0 / 4.29 / 2.41 / 2.06 / 2.28 / 2.21
Gln32 / 7.80‡ / 118.0 / 4.18 / 2.14 / 2.40 / 2.27
Ala33 / 8.30 / 115.0 / 4.48‡ / 1.39‡ (Me)
Ser34 / 8.27‡ / 4.32‡ / 4.13‡
Gln35 / 4.53‡ / 1.95‡ / 1.84‡ / 2.50‡ / 2.43‡
Glu36 / 4.18‡ / 2.13‡ / 2.03‡ / 2.89‡ / 2.60‡
Val37 / 7.79 / 121.5 / 3.98 / 2.14 / 1.00 (Me) / 0.96 (Me)
Lys38 / 8.43 / 122.5 / 4.16 / 1.99 / 1.86 / 1.58
Asn39 / 4.46 / 3.42 / 3.15 / 7.75 / 6.37
Ala40
Met41 / 8.53 / 118.0 / 4.39 / 2.28 / 2.09 / 2.73 / 2.60
Thr42 / 8.17 / 116.1 / 4.45 / 4.05 / 1.30 (Me)
Glu43 / 8.90 / 117.2 / 4.03 / 2.17 / 2.09 / 2.87 / 2.63
Thr44 / 7.75 / 112.5 / 4.44 / 4.21 / 1.30 (Me)
Leu45 / 8.15 / 122.5 / 4.18 / 1.58 / 1.11 / 0.91 / 0.72 (Me) / 0.16 (Me)
Leu46 / 7.53 / 119.5 / 3.49 / 0.81* / 1.63* / 1.06 / 0.63 (Me) / -0.03 (Me)
Val47 / 7.60 / 116.5 / 3.67 / 2.09 / 0.91* (Me) / 1.06* (Me)
Gln48 / 7.89 / 117.3 / 3.90 / 2.09* / 2.19* / 2.98* / 2.48*
Asn49 / 7.91 / 115.2 / 4.96 / 3.62* / 3.38* / 7.79 / 6.58
Ala50 / 7.35 / 124.5 / 4.27 / 1.62 (Me)
Asn51 / 9.06 / 119.5 / 4.70 / 3.12 / 2.32 / 7.48 / 6.74
Pro52 / 4.30 / 2.16* / 2.03* / 2.44 / 3.83
Asp53 / 7.98 / 116.5 / 4.43 / 2.62
Cys54 / 8.38 / 117.8 / 4.71 / 3.45 / 2.83
Lys55 / 9.31 / 120.7 / 3.71 / 1.83 / 1.76 / 1.52 / 1.33
Thr56 / 7.83 / 113.5 / 4.23 / 3.83 / 1.27 (Me)
Ile57 / 7.10 / 123.8 / 3.71 / 2.18 / 0.75 (Me) / 1.73 / 1.10 / 0.92 (Me)
Leu58 / 8.65 / 118.7 / 3.93 / 1.98 / 1.90 / 1.35 / 0.76 (Me) / 0.67 (Me)
Lys59 / 8.42 / 119.4 / 4.00 / 1.92 / 1.90 / 1.63 / 1.42
Ala60 / 7.21 / 120.0 / 4.30 / 1.52 (Me)
Leu61 / 7.56 / 118.5 / 4.22 / 1.92* / 1.87* / 1.70 / 0.81 (Me)
Gly62 / 7.56 / 104.5 / 4.42;3.99
Pro63 / 4.43 / 2.41 / 1.93 / 2.41 / 3.72 / 3.64
Ala64 / 8.61 / 113.2 / 4.47 / 1.34 (Me)
Ala65 / 7.22 / 122.5 / 4.43 / 1.34 (Me)
Thr66 / 8.43 / 122.5 / 4.47 / 3.99 / 1.37 (Me)
Leu67 / 8.95 / 122.5 / 4.28 / 1.68* / 1.72* / 1.65 / 0.90* (Me) / 1.04* (Me)
Glu68 / 8.62 / 117.5 / 3.98 / 2.08* / 1.95* / 2.47 / 2.34
Glu69 / 7.78 / 120.3 / 4.02 / 1.92* / 2.07* / 2.42 / 2.31
Met70 / 8.50 / 120.3 / 3.68 / 2.40 / 2.17 / 2.86 / 2.43 / 2.01 (Me)
Met71 / 8.71 / 116.5 / 4.22 / 2.39 / 2.17 / 2.99 / 2.55 / 2.01 (Me)
Thr72 / 8.10 / 115.3 / 4.16 / 3.94 / 1.22 (Me)
Ala73 / 7.96 / 123.8 / 4.13 / 1.39 (Me)
Cys74 / 7.64 / 111.0 / 4.60 / 3.09 / 2.58
Gln75 / 7.65 / 121.0 / 4.37 / 2.42 / 2.26 / 2.61 / 2.57 / 7.75 / 7.00
Gly76 / 4.30b;3.91b
Val77 / 7.65 / 119.5 / 4.04 / 2.16 / 0.92 (Me) / 0.87 (Me)
Gly78 / 8.62‡ / 124.0‡ / 3.99‡
Gly79 / 8.81‡ / 125.0‡ / 3.99‡
Pro80 / 4.43‡ / 2.03‡ / 2.43‡ / 3.42‡ / 3.35‡
Gly81 / 8.13‡ / 108.5‡ / 4.11‡;3.93‡
His82 / 8.39 / 4.58 / 3.10 / 6.98 (C4H) / 7.78 (C2H)
Lys83
Ala84 / 7.51‡ / 121.0‡ / 1.53‡ (Me)
Arg85 / 4.36‡
Val86 / 8.28 / 123.0 / 4.12 / 2.12 / 0.94 (Me) / 0.80 (Me)
Leu87 / 7.96 / 132.0 / 4.28 / 1.83 / 1.59 / 0.95 (Me) / 0.92 (Me)

†Protons with an “*” were stereospecifically assigned according to the IUPAC-IUB convention by using GLOMSA. Otherwise, the first value is the larger -value. Residue Ser2 is Ser146 in the numbering of the intact CA.

‡Tentatively assigned.