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. Author manuscript; available in PMC: 2010 Jan 28.
Published in final edited form as: J Am Chem Soc. 2009 Jan 28;131(3):985–992. doi: 10.1021/ja804041p

Table 1.

Experimental chemical shift tensor (CST) values for protein GB1.

Res δ (ppm) σδa (ppm) η σηa δ11 (ppm) σδ11a (ppm) δ22 (ppm) σδ22a (ppm) δ33a (ppm) σδ33 (ppm)
Q2 15.80 1.45 0.90 0.06 71.70 1.45 55.14 1.36 40.86 1.54
Y3 −21.34 1.20 0.78 0.02 76.03 1.20 59.31 1.17 35.66 1.22
K4 18.20 0.90 0.74 0.01 73.10 0.90 52.51 0.89 39.09 0.90
L5 19.55 1.48 0.93 0.07 72.55 1.48 52.30 1.38 34.15 1.59
I6 15.23 1.14 0.99 0.14 75.23 1.14 59.96 0.98 44.81 1.30
L7 −20.32 1.48 0.52 0.07 70.14 1.48 59.59 1.38 34.38 1.59
N8 21.35 1.25 0.76 0.10 72.05 1.25 48.12 1.12 31.93 1.38
G9 26.44 1.82 0.94 0.09 71.04 1.82 43.85 1.65 18.91 1.98
K10 −17.24 0.49 0.69 0.01 73.83 0.49 62.01 0.49 42.06 0.49
T11 −21.02 2.31 0.48 0.06 77.47 2.31 67.35 2.17 40.88 2.44
L12 17.44 1.03 0.82 0.03 71.84 1.03 52.79 1.00 38.57 1.06
K13 20.02 3.04 0.84 0.13 73.32 3.04 51.70 2.63 34.88 3.45
G14 −19.26 1.55 0.73 0.01 61.58 1.55 47.47 1.54 25.64 1.56
E15 17.81 1.82 0.73 0.08 71.71 1.82 51.52 1.68 38.48 1.96
T16 16.89 0.54 0.30 0.07 76.99 0.54 54.19 0.50 49.12 0.57
T17 17.83 1.73 0.65 0.13 78.13 1.73 57.18 1.51 45.59 1.95
T18 16.40 1.42 0.22 0.19 77.70 1.42 54.89 1.15 51.31 1.69
E19 16.95 1.64 0.87 0.07 71.25 1.64 53.23 1.52 38.41 1.75
A20 −22.54 0.51 0.86 0.09 71.69 0.51 52.25 0.47 28.16 0.56
V21 −13.42 1.01 0.58 0.04 74.08 1.01 66.34 0.97 50.08 1.05
D22 21.39 1.00 0.81 0.04 73.89 1.00 50.51 0.96 33.09 1.04
A23 −20.75 1.19 0.91 0.20 74.37 1.19 55.57 0.95 33.85 1.42
A24 18.59 1.72 0.85 0.16 73.09 1.72 53.07 1.45 37.34 1.99
T25 −18.68 0.87 0.37 0.04 80.02 0.87 73.06 0.84 48.52 0.91
A26 19.45 0.61 0.90 0.03 74.45 0.61 54.00 0.59 36.55 0.63
E27 −15.26 1.34 0.95 0.13 73.97 1.34 59.49 1.17 43.84 1.51
K28 −17.79 1.78 0.63 0.03 74.72 1.78 63.47 1.73 42.41 1.83
V29 −15.87 0.95 0.29 0.04 76.53 0.95 71.94 0.92 50.43 0.99
F30 −19.09 0.38 0.93 0.04 75.88 0.38 58.22 0.36 38.41 0.39
K31 −19.54 0.97 0.54 0.07 75.12 0.97 64.61 0.90 40.56 1.04
Q32 15.11 0.90 0.95 0.11 74.01 0.90 58.53 0.80 44.16 1.00
Y33 13.94 3.14 0.80 0.06 75.54 3.14 60.21 2.93 49.05 3.34
A34 19.07 0.85 0.96 0.05 75.17 0.85 55.74 0.81 37.39 0.89
N35 17.70 1.01 0.77 0.07 74.70 1.01 54.96 0.94 41.34 1.08
D36 18.65 0.27 0.97 0.05 74.55 0.27 55.64 0.25 37.51 0.28
N37 22.99 1.48 0.74 0.11 76.49 1.48 50.49 1.33 33.52 1.64
G38 26.18 0.85 0.68 0.00 72.98 0.85 42.65 0.85 24.77 0.86
V39 −15.08 2.10 0.82 0.11 75.41 2.10 63.06 1.87 46.62 2.33
D40 16.18 1.46 0.69 0.07 68.98 1.46 50.26 1.36 39.16 1.56
G41 22.20 0.44 1.00 0.07 67.30 0.44 45.10 0.41 22.90 0.47
E42 18.52 0.35 1.00 0.08 73.62 0.35 55.10 0.32 36.58 0.38
W43 19.51 2.34 1.00 0.09 77.01 2.34 57.50 2.13 37.99 2.55
T44 19.54 2.57 0.79 0.02 80.44 2.57 58.83 2.51 43.44 2.63
Y45 14.79 1.11 0.68 0.13 72.59 1.11 55.47 0.97 45.34 1.25
D46 17.62 0.36 0.66 0.07 68.52 0.36 47.94 0.34 36.25 0.39
D47 16.04 0.89 0.57 0.02 70.64 0.89 51.16 0.87 42.00 0.90
A48 −19.95 1.48 0.95 0.10 73.41 1.48 54.53 1.34 34.05 1.62
T49 −19.94 1.08 0.75 0.10 77.75 1.08 62.80 0.97 40.36 1.19
K50 26.69 1.21 0.35 0.04 82.29 1.21 46.98 1.16 37.53 1.26
T51 −18.09 1.03 0.74 0.03 78.20 1.03 64.89 0.99 44.41 1.06
F52 18.43 1.29 1.00 0.10 75.03 1.29 56.60 1.17 38.17 1.42
T53 18.60 1.29 0.77 0.12 79.00 1.29 58.30 1.13 43.90 1.45
V54 19.19 2.71 0.53 0.18 77.69 2.71 53.95 2.22 43.86 3.20
T55 −17.81 1.52 0.86 0.12 77.89 1.52 62.53 1.33 43.49 1.70
E56 18.39 1.33 0.97 0.06 75.99 1.33 57.35 1.26 39.46 1.41
a

Estimated standard deviation for each subscripted quantity.