============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. PHE 10 1.000 7.394 1.256 -1.865 -99.200 -91.000 PHE 22 1.000 5.420 9.360 -0.274 -99.200 -91.000 TYR 28 0.840 9.929 2.752 8.046 -99.200 -91.000 TYR 44 0.840 -9.482 6.074 -6.518 -99.200 -91.000 HIS 47 0.900 -10.385 -3.069 -5.948 -99.200 -91.000 PHE 56 1.000 0.666 -10.040 -5.142 -99.200 -91.000 HIS 60 0.900 -5.898 4.992 -5.725 -99.200 -91.000 TYR 69 0.840 -2.109 -3.740 1.160 -99.200 -91.000 PHE 79 1.000 7.320 -7.086 -0.705 -99.200 -91.000 HIS 86 0.900 -3.109 4.328 -14.034 -99.200 -91.000 PHE 90 1.000 0.903 3.300 -16.639 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2otrA8 MET 1 HA -0.00 -0.05 0.18 -0.75 4.52 3.90 2otrA8 MET 1 HB2 -0.01 -0.03 0.03 -0.04 2.15 2.10 2otrA8 MET 1 HB3 -0.01 0.00 -0.12 -0.04 2.03 1.86 2otrA8 MET 1 HG2 -0.01 0.01 -0.02 -0.04 2.63 2.57 2otrA8 MET 1 HG3 -0.00 -0.01 0.03 -0.04 2.56 2.53 2otrA8 MET 1 HE3 -0.00 -0.01 0.00 -0.04 2.10 2.05 2otrA8 LEU 2 H -0.02 0.22 0.11 -0.55 8.37 8.13 2otrA8 LEU 2 HA -0.01 0.38 1.01 -0.75 4.35 4.97 2otrA8 LEU 2 HB2 -0.04 -0.15 -0.13 -0.04 1.64 1.28 2otrA8 LEU 2 HB3 -0.03 0.00 -0.22 -0.04 1.64 1.35 2otrA8 LEU 2 HG -0.04 -0.01 0.00 -0.04 1.64 1.55 2otrA8 LEU 2 HD13 -0.07 0.02 -0.02 -0.04 0.93 0.83 2otrA8 LEU 2 HD23 -0.09 -0.01 -0.14 -0.04 0.89 0.61 2otrA8 THR 3 H -0.00 0.32 0.32 -0.55 8.28 8.37 2otrA8 THR 3 HA 0.02 0.15 0.51 -0.75 4.39 4.32 2otrA8 THR 3 HB 0.01 -0.06 0.03 -0.04 4.32 4.26 2otrA8 THR 3 HG23 0.03 0.04 0.11 -0.04 1.22 1.35 2otrA8 ILE 4 H 0.04 0.20 0.18 -0.55 8.25 8.13 2otrA8 ILE 4 HA 0.02 0.41 0.94 -0.75 4.18 4.79 2otrA8 ILE 4 HB 0.06 -0.06 0.07 -0.04 1.89 1.92 2otrA8 ILE 4 HG12 -0.02 -0.02 -0.02 -0.04 1.49 1.38 2otrA8 ILE 4 HG13 -0.01 0.27 -0.35 -0.04 1.21 1.09 2otrA8 ILE 4 HG23 -0.07 0.01 -0.04 -0.04 0.93 0.79 2otrA8 ILE 4 HD13 0.08 0.04 -0.04 -0.04 0.88 0.92 2otrA8 GLU 5 H 0.10 0.44 0.29 -0.55 8.60 8.88 2otrA8 GLU 5 HA 0.05 0.21 0.89 -0.75 4.29 4.68 2otrA8 GLU 5 HB2 0.07 -0.04 -0.10 -0.04 2.09 1.98 2otrA8 GLU 5 HB3 -0.28 0.03 -0.02 -0.04 1.99 1.68 2otrA8 GLU 5 HG2 -0.03 0.09 -0.21 -0.04 2.34 2.14 2otrA8 GLU 5 HG3 -0.16 -0.01 -0.09 -0.04 2.34 2.04 2otrA8 THR 6 H 0.06 0.26 0.19 -0.55 8.28 8.24 2otrA8 THR 6 HA 0.47 0.11 0.83 -0.75 4.39 5.04 2otrA8 THR 6 HB 0.38 0.00 0.01 -0.04 4.32 4.67 2otrA8 THR 6 HG23 0.22 0.05 -0.24 -0.04 1.22 1.20 2otrA8 SER 7 H 0.50 0.11 0.09 -0.55 8.46 8.62 2otrA8 SER 7 HA 0.21 0.28 0.88 -0.75 4.49 5.10 2otrA8 SER 7 HB2 0.50 0.18 0.05 -0.04 3.95 4.64 2otrA8 SER 7 HB3 0.24 -0.21 0.07 -0.04 3.93 3.99 2otrA8 LYS 8 H 0.12 0.21 0.18 -0.55 8.42 8.38 2otrA8 LYS 8 HA 0.05 0.15 0.45 -0.75 4.32 4.22 2otrA8 LYS 8 HB2 0.03 0.07 0.03 -0.04 1.87 1.97 2otrA8 LYS 8 HB3 0.04 0.07 0.13 -0.04 1.79 1.99 2otrA8 LYS 8 HG2 0.08 -0.25 0.22 -0.04 1.46 1.47 2otrA8 LYS 8 HG3 0.04 0.08 0.01 -0.04 1.46 1.55 2otrA8 LYS 8 HD2 0.04 0.05 0.04 -0.04 1.69 1.78 2otrA8 LYS 8 HD3 0.03 0.05 0.06 -0.04 1.68 1.78 2otrA8 LYS 8 HE2 0.04 0.05 0.08 -0.04 2.99 3.12 2otrA8 LYS 8 HE3 0.09 -0.13 0.14 -0.04 2.99 3.05 2otrA8 LYS 9 H 0.10 0.09 -0.01 -0.55 8.42 8.05 2otrA8 LYS 9 HA 0.04 0.14 0.45 -0.75 4.32 4.20 2otrA8 LYS 9 HB2 0.08 0.02 0.10 -0.04 1.87 2.03 2otrA8 LYS 9 HB3 0.04 0.08 0.04 -0.04 1.79 1.90 2otrA8 LYS 9 HG2 0.03 0.00 0.03 -0.04 1.46 1.49 2otrA8 LYS 9 HG3 0.06 -0.02 0.08 -0.04 1.46 1.53 2otrA8 LYS 9 HD2 0.02 0.02 0.01 -0.04 1.69 1.70 2otrA8 LYS 9 HD3 0.01 0.03 0.01 -0.04 1.68 1.69 2otrA8 LYS 9 HE2 -0.00 0.04 -0.00 -0.04 2.99 2.98 2otrA8 LYS 9 HE3 0.01 0.00 0.00 -0.04 2.99 2.96 2otrA8 PHE 10 H 0.22 0.02 -0.26 -0.55 8.34 7.77 2otrA8 PHE 10 HA -0.02 0.09 0.41 -0.75 4.62 4.36 2otrA8 PHE 10 HB2 0.00 0.28 0.03 -0.04 3.15 3.42 2otrA8 PHE 10 HB3 0.06 -0.05 0.07 -0.04 3.06 3.10 2otrA8 PHE 10 HD2 0.01 -0.07 -0.03 -0.04 7.28 7.16 2otrA8 PHE 10 HE2 -0.03 0.03 -0.11 -0.04 7.38 7.24 2otrA8 PHE 10 HZ 0.03 0.03 -0.06 -0.04 7.32 7.27 2otrA8 ASP 11 H 0.04 0.36 -0.40 -0.55 8.40 7.86 2otrA8 ASP 11 HA -0.29 0.01 0.37 -0.75 4.63 3.96 2otrA8 ASP 11 HB2 -0.01 0.19 0.18 -0.04 2.71 3.03 2otrA8 ASP 11 HB3 -0.05 -0.00 -0.02 -0.04 2.70 2.59 2otrA8 LYS 12 H -0.03 0.35 -0.45 -0.55 8.42 7.74 2otrA8 LYS 12 HA -0.05 0.07 0.60 -0.75 4.32 4.19 2otrA8 LYS 12 HB2 -0.01 0.19 0.18 -0.04 1.87 2.19 2otrA8 LYS 12 HB3 -0.02 -0.00 0.07 -0.04 1.79 1.79 2otrA8 LYS 12 HG2 -0.02 -0.00 0.04 -0.04 1.46 1.44 2otrA8 LYS 12 HG3 -0.02 -0.04 -0.03 -0.04 1.46 1.33 2otrA8 LYS 12 HD2 0.00 0.23 0.03 -0.04 1.69 1.91 2otrA8 LYS 12 HD3 -0.00 -0.02 0.04 -0.04 1.68 1.65 2otrA8 LYS 12 HE2 0.00 -0.05 -0.04 -0.04 2.99 2.86 2otrA8 LYS 12 HE3 -0.01 0.01 -0.01 -0.04 2.99 2.95 2otrA8 ASP 13 H -0.05 0.30 -0.19 -0.55 8.40 7.91 2otrA8 ASP 13 HA -0.03 0.13 0.58 -0.75 4.63 4.55 2otrA8 ASP 13 HB2 0.13 0.01 0.24 -0.04 2.71 3.05 2otrA8 ASP 13 HB3 0.06 0.06 0.08 -0.04 2.70 2.87 2otrA8 LEU 14 H -0.22 0.33 -0.25 -0.55 8.37 7.68 2otrA8 LEU 14 HA -0.16 0.12 0.67 -0.75 4.35 4.23 2otrA8 LEU 14 HB2 -0.57 0.13 0.07 -0.04 1.64 1.23 2otrA8 LEU 14 HB3 -0.17 0.04 -0.06 -0.04 1.64 1.41 2otrA8 LEU 14 HG 0.19 -0.04 -0.01 -0.04 1.64 1.74 2otrA8 LEU 14 HD13 -0.03 0.00 -0.09 -0.04 0.93 0.76 2otrA8 LEU 14 HD23 -0.06 0.01 -0.03 -0.04 0.89 0.76 2otrA8 LYS 15 H -0.10 0.40 -0.07 -0.55 8.42 8.09 2otrA8 LYS 15 HA -0.02 0.02 0.36 -0.75 4.32 3.93 2otrA8 LYS 15 HB2 -0.02 -0.02 0.08 -0.04 1.87 1.87 2otrA8 LYS 15 HB3 -0.04 0.13 0.19 -0.04 1.79 2.02 2otrA8 LYS 15 HG2 -0.05 0.03 0.19 -0.04 1.46 1.59 2otrA8 LYS 15 HG3 -0.03 0.04 -0.18 -0.04 1.46 1.24 2otrA8 LYS 15 HD2 -0.02 -0.03 0.01 -0.04 1.69 1.60 2otrA8 LYS 15 HD3 -0.03 -0.05 0.05 -0.04 1.68 1.62 2otrA8 LYS 15 HE2 -0.02 -0.03 0.00 -0.04 2.99 2.91 2otrA8 LYS 15 HE3 -0.02 0.07 0.02 -0.04 2.99 3.02 2otrA8 ILE 16 H -0.04 0.20 -0.62 -0.55 8.25 7.24 2otrA8 ILE 16 HA -0.01 0.12 0.54 -0.75 4.18 4.08 2otrA8 ILE 16 HB -0.04 0.07 -0.02 -0.04 1.89 1.87 2otrA8 ILE 16 HG12 -0.03 0.17 0.07 -0.04 1.49 1.66 2otrA8 ILE 16 HG13 -0.03 0.04 0.04 -0.04 1.21 1.23 2otrA8 ILE 16 HG23 -0.01 0.00 -0.01 -0.04 0.93 0.87 2otrA8 ILE 16 HD13 -0.02 -0.01 -0.04 -0.04 0.88 0.77 2otrA8 LEU 17 H -0.05 0.19 -0.35 -0.55 8.37 7.61 2otrA8 LEU 17 HA -0.03 0.09 0.53 -0.75 4.35 4.20 2otrA8 LEU 17 HB2 -0.22 0.06 0.20 -0.04 1.64 1.64 2otrA8 LEU 17 HB3 -0.29 -0.02 -0.06 -0.04 1.64 1.23 2otrA8 LEU 17 HG -0.13 0.04 0.04 -0.04 1.64 1.55 2otrA8 LEU 17 HD13 -0.36 0.03 -0.04 -0.04 0.93 0.52 2otrA8 LEU 17 HD23 -0.15 -0.03 0.05 -0.04 0.89 0.71 2otrA8 VAL 18 H 0.06 0.70 -0.08 -0.55 8.24 8.37 2otrA8 VAL 18 HA 0.18 0.01 0.33 -0.75 4.13 3.90 2otrA8 VAL 18 HB 0.13 -0.04 -0.09 -0.04 2.12 2.08 2otrA8 VAL 18 HG13 0.03 0.01 -0.04 -0.04 0.97 0.93 2otrA8 VAL 18 HG23 0.05 -0.00 -0.10 -0.04 0.95 0.85 2otrA8 LYS 19 H 0.03 0.20 -0.50 -0.55 8.42 7.60 2otrA8 LYS 19 HA 0.03 0.06 0.45 -0.75 4.32 4.10 2otrA8 LYS 19 HB2 0.01 0.09 0.11 -0.04 1.87 2.04 2otrA8 LYS 19 HB3 0.01 0.08 0.02 -0.04 1.79 1.85 2otrA8 LYS 19 HG2 0.01 -0.02 0.09 -0.04 1.46 1.51 2otrA8 LYS 19 HG3 0.01 -0.04 0.02 -0.04 1.46 1.41 2otrA8 LYS 19 HD2 0.01 0.02 -0.10 -0.04 1.69 1.59 2otrA8 LYS 19 HD3 0.01 0.02 -0.11 -0.04 1.68 1.56 2otrA8 LYS 19 HE2 0.01 -0.02 0.01 -0.04 2.99 2.94 2otrA8 LYS 19 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.93 2otrA8 ASN 20 H 0.04 0.11 -0.45 -0.55 8.53 7.68 2otrA8 ASN 20 HA 0.03 0.10 0.67 -0.75 4.76 4.80 2otrA8 ASN 20 HB2 0.02 0.09 0.22 -0.04 2.88 3.17 2otrA8 ASN 20 HB3 0.03 -0.03 -0.00 -0.04 2.79 2.75 2otrA8 ASN 20 HD21 0.01 0.21 0.05 -0.04 7.03 7.26 2otrA8 ASN 20 HD22 0.01 -0.05 -0.00 -0.04 7.74 7.65 2otrA8 GLY 21 H 0.08 0.67 0.05 -0.55 8.43 8.68 2otrA8 GLY 21 HA2 0.07 0.06 0.38 -0.51 4.01 4.01 2otrA8 GLY 21 HA3 0.08 -0.02 0.40 -0.51 4.01 3.96 2otrA8 PHE 22 H 0.14 0.37 0.19 -0.55 8.34 8.49 2otrA8 PHE 22 HA 0.02 0.08 0.54 -0.75 4.62 4.50 2otrA8 PHE 22 HB2 0.01 0.11 -0.56 -0.04 3.15 2.66 2otrA8 PHE 22 HB3 0.00 -0.07 -0.47 -0.04 3.06 2.48 2otrA8 PHE 22 HD2 0.01 0.08 0.03 -0.04 7.28 7.35 2otrA8 PHE 22 HE2 0.04 -0.01 -0.00 -0.04 7.38 7.36 2otrA8 PHE 22 HZ 0.05 -0.02 -0.04 -0.04 7.32 7.27 2otrA8 ASP 23 H -1.19 0.18 0.14 -0.55 8.40 6.98 2otrA8 ASP 23 HA -0.11 0.29 0.90 -0.75 4.63 4.96 2otrA8 ASP 23 HB2 -0.20 0.11 -0.10 -0.04 2.71 2.48 2otrA8 ASP 23 HB3 -0.23 -0.23 -0.03 -0.04 2.70 2.16 2otrA8 LEU 24 H -0.07 0.16 0.18 -0.55 8.37 8.10 2otrA8 LEU 24 HA -0.00 0.25 0.81 -0.75 4.35 4.65 2otrA8 LEU 24 HB2 0.01 0.03 0.15 -0.04 1.64 1.79 2otrA8 LEU 24 HB3 0.07 0.04 0.01 -0.04 1.64 1.72 2otrA8 LEU 24 HG 0.05 0.05 -0.01 -0.04 1.64 1.69 2otrA8 LEU 24 HD13 0.09 0.00 -0.00 -0.04 0.93 0.99 2otrA8 LEU 24 HD23 0.03 0.00 -0.15 -0.04 0.89 0.73 2otrA8 LYS 25 H -0.00 0.14 0.16 -0.55 8.42 8.16 2otrA8 LYS 25 HA 0.14 0.13 0.42 -0.75 4.32 4.25 2otrA8 LYS 25 HB2 0.00 0.01 0.16 -0.04 1.87 2.00 2otrA8 LYS 25 HB3 -0.00 0.06 -0.03 -0.04 1.79 1.77 2otrA8 LYS 25 HG2 0.01 0.04 0.00 -0.04 1.46 1.47 2otrA8 LYS 25 HG3 0.02 0.01 0.07 -0.04 1.46 1.52 2otrA8 LYS 25 HD2 -0.01 -0.01 0.03 -0.04 1.69 1.66 2otrA8 LYS 25 HD3 -0.01 0.05 0.00 -0.04 1.68 1.68 2otrA8 LYS 25 HE2 -0.04 -0.04 0.01 -0.04 2.99 2.89 2otrA8 LYS 25 HE3 -0.03 0.02 0.01 -0.04 2.99 2.96 2otrA8 LEU 26 H -0.10 0.02 -0.48 -0.55 8.37 7.26 2otrA8 LEU 26 HA -0.04 0.11 0.33 -0.75 4.35 3.99 2otrA8 LEU 26 HB2 -0.18 -0.00 0.00 -0.04 1.64 1.41 2otrA8 LEU 26 HB3 -0.40 0.06 -0.12 -0.04 1.64 1.14 2otrA8 LEU 26 HG -0.16 0.05 -0.04 -0.04 1.64 1.45 2otrA8 LEU 26 HD13 -0.05 0.01 -0.21 -0.04 0.93 0.63 2otrA8 LEU 26 HD23 -0.03 -0.00 0.03 -0.04 0.89 0.85 2otrA8 LEU 27 H -0.06 0.32 -0.49 -0.55 8.37 7.60 2otrA8 LEU 27 HA 0.04 0.09 0.51 -0.75 4.35 4.24 2otrA8 LEU 27 HB2 0.12 0.02 0.08 -0.04 1.64 1.82 2otrA8 LEU 27 HB3 -0.03 0.14 0.10 -0.04 1.64 1.81 2otrA8 LEU 27 HG 0.08 -0.02 0.04 -0.04 1.64 1.70 2otrA8 LEU 27 HD13 0.37 -0.00 -0.02 -0.04 0.93 1.23 2otrA8 LEU 27 HD23 -0.20 0.00 -0.19 -0.04 0.89 0.46 2otrA8 TYR 28 H 0.11 0.22 -0.13 -0.55 8.29 7.94 2otrA8 TYR 28 HA 0.03 0.12 0.51 -0.75 4.56 4.46 2otrA8 TYR 28 HB2 0.00 -0.03 0.16 -0.04 3.06 3.15 2otrA8 TYR 28 HB3 0.01 0.03 0.02 -0.04 2.98 2.99 2otrA8 TYR 28 HD2 0.02 0.01 -0.01 -0.04 7.15 7.12 2otrA8 TYR 28 HE2 0.03 0.00 -0.03 -0.04 6.85 6.81 2otrA8 LYS 29 H 0.08 0.33 -0.29 -0.55 8.42 7.99 2otrA8 LYS 29 HA 0.06 0.16 0.69 -0.75 4.32 4.47 2otrA8 LYS 29 HB2 0.03 0.07 0.10 -0.04 1.87 2.03 2otrA8 LYS 29 HB3 0.02 -0.00 -0.05 -0.04 1.79 1.71 2otrA8 LYS 29 HG2 0.02 0.02 0.03 -0.04 1.46 1.49 2otrA8 LYS 29 HG3 0.04 -0.01 -0.04 -0.04 1.46 1.40 2otrA8 LYS 29 HD2 0.01 -0.03 -0.07 -0.04 1.69 1.55 2otrA8 LYS 29 HD3 0.01 0.02 -0.03 -0.04 1.68 1.64 2otrA8 LYS 29 HE2 0.00 0.02 -0.03 -0.04 2.99 2.95 2otrA8 LYS 29 HE3 0.01 -0.01 -0.04 -0.04 2.99 2.90 2otrA8 VAL 30 H 0.03 0.41 -0.12 -0.55 8.24 8.00 2otrA8 VAL 30 HA 0.02 0.05 0.43 -0.75 4.13 3.88 2otrA8 VAL 30 HB 0.03 0.10 0.17 -0.04 2.12 2.38 2otrA8 VAL 30 HG13 0.04 -0.03 0.04 -0.04 0.97 0.98 2otrA8 VAL 30 HG23 0.04 -0.03 0.04 -0.04 0.95 0.96 2otrA8 VAL 31 H 0.02 0.19 -0.80 -0.55 8.24 7.11 2otrA8 VAL 31 HA -0.02 0.01 0.34 -0.75 4.13 3.70 2otrA8 VAL 31 HB 0.00 0.04 -0.00 -0.04 2.12 2.12 2otrA8 VAL 31 HG13 -0.00 0.02 0.08 -0.04 0.97 1.03 2otrA8 VAL 31 HG23 0.05 -0.00 -0.05 -0.04 0.95 0.91 2otrA8 GLY 32 H 0.02 0.36 -0.36 -0.55 8.43 7.90 2otrA8 GLY 32 HA2 -0.00 0.10 0.38 -0.51 4.01 3.97 2otrA8 GLY 32 HA3 0.01 0.07 0.28 -0.51 4.01 3.86 2otrA8 ASN 33 H 0.01 0.45 -0.36 -0.55 8.53 8.08 2otrA8 ASN 33 HA 0.01 0.11 0.72 -0.75 4.76 4.84 2otrA8 ASN 33 HB2 0.02 0.13 0.19 -0.04 2.88 3.18 2otrA8 ASN 33 HB3 0.02 -0.07 0.03 -0.04 2.79 2.73 2otrA8 ASN 33 HD21 0.01 -0.04 -0.10 -0.04 7.03 6.87 2otrA8 ASN 33 HD22 0.01 0.01 -0.04 -0.04 7.74 7.69 2otrA8 LEU 34 H -0.01 0.43 -0.00 -0.55 8.37 8.23 2otrA8 LEU 34 HA -0.02 -0.01 0.40 -0.75 4.35 3.96 2otrA8 LEU 34 HB2 -0.09 0.12 0.13 -0.04 1.64 1.75 2otrA8 LEU 34 HB3 -0.17 -0.02 -0.03 -0.04 1.64 1.39 2otrA8 LEU 34 HG -0.01 0.20 -0.17 -0.04 1.64 1.62 2otrA8 LEU 34 HD13 -0.04 -0.00 -0.07 -0.04 0.93 0.77 2otrA8 LEU 34 HD23 0.02 -0.02 -0.05 -0.04 0.89 0.80 2otrA8 ALA 35 H -0.06 0.51 -0.11 -0.55 8.40 8.20 2otrA8 ALA 35 HA -0.10 0.02 0.31 -0.75 4.34 3.82 2otrA8 ALA 35 HB3 -0.04 0.02 0.03 -0.04 1.41 1.38 2otrA8 THR 36 H -0.02 0.07 -0.58 -0.55 8.28 7.20 2otrA8 THR 36 HA -0.00 0.10 0.53 -0.75 4.39 4.26 2otrA8 THR 36 HB 0.01 -0.04 0.00 -0.04 4.32 4.25 2otrA8 THR 36 HG23 -0.00 -0.01 0.04 -0.04 1.22 1.21 2otrA8 GLU 37 H 0.00 0.67 -0.01 -0.55 8.60 8.72 2otrA8 GLU 37 HA 0.04 -0.09 0.25 -0.75 4.29 3.74 2otrA8 GLU 37 HB2 0.04 0.18 0.11 -0.04 2.09 2.38 2otrA8 GLU 37 HB3 0.07 -0.13 0.07 -0.04 1.99 1.95 2otrA8 GLU 37 HG2 0.03 -0.05 -0.05 -0.04 2.34 2.23 2otrA8 GLU 37 HG3 -0.01 0.02 -0.78 -0.04 2.34 1.53 2otrA8 GLN 38 H 0.02 0.06 -0.09 -0.55 8.47 7.92 2otrA8 GLN 38 HA 0.03 0.18 0.51 -0.75 4.36 4.33 2otrA8 GLN 38 HB2 0.02 -0.03 0.03 -0.04 2.15 2.13 2otrA8 GLN 38 HB3 0.02 -0.00 0.02 -0.04 2.02 2.01 2otrA8 GLN 38 HG2 0.01 0.07 -0.19 -0.04 2.40 2.26 2otrA8 GLN 38 HG3 0.02 -0.04 0.06 -0.04 2.39 2.38 2otrA8 GLN 38 HE21 0.01 -0.01 0.02 -0.04 6.97 6.95 2otrA8 GLN 38 HE22 0.01 -0.02 -0.00 -0.04 7.69 7.64 2otrA8 PRO 39 HA 0.03 0.13 0.43 -0.51 4.44 4.53 2otrA8 PRO 39 HB2 0.06 -0.04 0.17 -0.04 2.28 2.43 2otrA8 PRO 39 HB3 0.04 0.06 0.11 -0.04 2.02 2.19 2otrA8 PRO 39 HG2 0.05 -0.07 0.13 -0.04 2.03 2.10 2otrA8 PRO 39 HG3 0.04 0.07 0.11 -0.04 2.03 2.21 2otrA8 PRO 39 HD2 0.04 0.03 0.10 -0.04 3.68 3.80 2otrA8 PRO 39 HD3 0.03 0.12 0.16 -0.04 3.65 3.92 2otrA8 LEU 40 H 0.07 0.13 0.03 -0.55 8.37 8.05 2otrA8 LEU 40 HA 0.12 -0.05 0.00 -0.75 4.35 3.68 2otrA8 LEU 40 HB2 0.09 0.22 0.09 -0.04 1.64 2.00 2otrA8 LEU 40 HB3 0.13 -0.21 0.12 -0.04 1.64 1.64 2otrA8 LEU 40 HG 0.07 0.10 -1.13 -0.04 1.64 0.63 2otrA8 LEU 40 HD13 0.09 0.06 -0.03 -0.04 0.93 1.00 2otrA8 LEU 40 HD23 0.08 -0.02 -0.14 -0.04 0.89 0.78 2otrA8 ALA 41 H 0.08 -0.06 -0.49 -0.55 8.40 7.39 2otrA8 ALA 41 HA 0.06 0.04 0.29 -0.75 4.34 3.97 2otrA8 ALA 41 HB3 0.17 0.00 -0.13 -0.04 1.41 1.40 2otrA8 PRO 42 HA -0.03 0.18 0.38 -0.51 4.44 4.47 2otrA8 PRO 42 HB2 -0.04 0.03 0.23 -0.04 2.28 2.46 2otrA8 PRO 42 HB3 -0.01 0.07 0.11 -0.04 2.02 2.14 2otrA8 PRO 42 HG2 -0.04 0.02 0.06 -0.04 2.03 2.03 2otrA8 PRO 42 HG3 -0.01 0.03 0.08 -0.04 2.03 2.09 2otrA8 PRO 42 HD2 -0.01 0.05 0.10 -0.04 3.68 3.79 2otrA8 PRO 42 HD3 0.01 0.10 0.11 -0.04 3.65 3.83 2otrA8 LYS 43 H -0.13 0.53 -0.05 -0.55 8.42 8.21 2otrA8 LYS 43 HA -0.21 0.15 0.62 -0.75 4.32 4.13 2otrA8 LYS 43 HB2 -0.70 -0.00 -0.06 -0.04 1.87 1.06 2otrA8 LYS 43 HB3 -0.31 0.08 -0.08 -0.04 1.79 1.44 2otrA8 LYS 43 HG2 -0.47 -0.06 -0.14 -0.04 1.46 0.76 2otrA8 LYS 43 HG3 -1.44 -0.02 -0.08 -0.04 1.46 -0.12 2otrA8 LYS 43 HD2 -0.20 0.07 -0.19 -0.04 1.69 1.34 2otrA8 LYS 43 HD3 -0.12 -0.06 -0.32 -0.04 1.68 1.14 2otrA8 LYS 43 HE2 0.08 -0.01 -0.07 -0.04 2.99 2.95 2otrA8 LYS 43 HE3 -0.08 -0.01 -0.05 -0.04 2.99 2.82 2otrA8 TYR 44 H -0.28 0.10 0.19 -0.55 8.29 7.75 2otrA8 TYR 44 HA -0.10 0.17 0.85 -0.75 4.56 4.73 2otrA8 TYR 44 HB2 -0.12 -0.01 0.12 -0.04 3.06 3.01 2otrA8 TYR 44 HB3 -0.13 0.03 0.03 -0.04 2.98 2.86 2otrA8 TYR 44 HD2 -0.23 0.09 -0.00 -0.04 7.15 6.97 2otrA8 TYR 44 HE2 -0.12 -0.03 -0.04 -0.04 6.85 6.62 2otrA8 LYS 45 H 0.13 0.21 0.26 -0.55 8.42 8.46 2otrA8 LYS 45 HA 0.10 0.05 0.45 -0.75 4.32 4.17 2otrA8 LYS 45 HB2 0.02 -0.06 -0.55 -0.04 1.87 1.25 2otrA8 LYS 45 HB3 0.06 0.08 0.03 -0.04 1.79 1.92 2otrA8 LYS 45 HG2 0.03 -0.02 -0.04 -0.04 1.46 1.39 2otrA8 LYS 45 HG3 0.05 0.04 0.04 -0.04 1.46 1.55 2otrA8 LYS 45 HD2 0.02 0.12 -0.04 -0.04 1.69 1.74 2otrA8 LYS 45 HD3 -0.00 -0.08 -0.16 -0.04 1.68 1.40 2otrA8 LYS 45 HE2 0.01 -0.01 -0.03 -0.04 2.99 2.92 2otrA8 LYS 45 HE3 0.01 0.08 -0.02 -0.04 2.99 3.02 2otrA8 ASP 46 H 0.12 0.09 0.13 -0.55 8.40 8.20 2otrA8 ASP 46 HA 0.11 0.12 0.50 -0.75 4.63 4.60 2otrA8 ASP 46 HB2 0.10 -0.12 0.08 -0.04 2.71 2.73 2otrA8 ASP 46 HB3 0.09 0.06 0.06 -0.04 2.70 2.87 2otrA8 HIS 47 H -0.15 0.22 0.31 -0.55 8.41 8.24 2otrA8 HIS 47 HA 0.02 0.16 0.85 -0.75 4.63 4.91 2otrA8 HIS 47 HB2 0.01 0.02 0.11 -0.04 3.26 3.36 2otrA8 HIS 47 HB3 0.02 0.12 -0.06 -0.04 3.20 3.23 2otrA8 HIS 47 HD2 0.00 0.10 -0.05 -0.04 6.97 6.98 2otrA8 HIS 47 HE1 0.02 -0.10 0.01 -0.04 7.75 7.64 2otrA8 PRO 48 HA -0.04 0.08 0.57 -0.51 4.44 4.55 2otrA8 PRO 48 HB2 0.03 0.12 0.09 -0.04 2.28 2.47 2otrA8 PRO 48 HB3 0.02 0.00 0.13 -0.04 2.02 2.14 2otrA8 PRO 48 HG2 0.06 0.03 0.07 -0.04 2.03 2.14 2otrA8 PRO 48 HG3 0.04 0.02 0.09 -0.04 2.03 2.14 2otrA8 PRO 48 HD2 0.12 0.11 0.25 -0.04 3.68 4.12 2otrA8 PRO 48 HD3 0.06 0.15 0.18 -0.04 3.65 4.01 2otrA8 LEU 49 H -0.00 0.16 0.25 -0.55 8.37 8.23 2otrA8 LEU 49 HA 0.02 0.22 0.80 -0.75 4.35 4.63 2otrA8 LEU 49 HB2 0.00 0.11 0.13 -0.04 1.64 1.84 2otrA8 LEU 49 HB3 -0.02 -0.16 0.13 -0.04 1.64 1.55 2otrA8 LEU 49 HG -0.08 0.07 -0.10 -0.04 1.64 1.48 2otrA8 LEU 49 HD13 0.01 -0.03 -0.14 -0.04 0.93 0.73 2otrA8 LEU 49 HD23 -0.05 0.01 -0.03 -0.04 0.89 0.77 2otrA8 LYS 50 H -0.00 0.17 0.03 -0.55 8.42 8.06 2otrA8 LYS 50 HA 0.00 -0.01 0.49 -0.75 4.32 4.05 2otrA8 LYS 50 HB2 0.02 0.03 -0.25 -0.04 1.87 1.62 2otrA8 LYS 50 HB3 0.01 -0.01 0.03 -0.04 1.79 1.77 2otrA8 LYS 50 HG2 0.01 -0.10 0.06 -0.04 1.46 1.39 2otrA8 LYS 50 HG3 0.02 0.29 0.16 -0.04 1.46 1.89 2otrA8 LYS 50 HD2 0.01 -0.03 -0.03 -0.04 1.69 1.60 2otrA8 LYS 50 HD3 0.01 -0.03 -0.01 -0.04 1.68 1.62 2otrA8 LYS 50 HE2 0.02 0.04 -0.05 -0.04 2.99 2.97 2otrA8 LYS 50 HE3 0.03 0.02 -0.13 -0.04 2.99 2.87 2otrA8 GLY 51 H -0.01 0.00 0.04 -0.55 8.43 7.92 2otrA8 GLY 51 HA2 -0.02 0.09 0.30 -0.51 4.01 3.88 2otrA8 GLY 51 HA3 -0.02 0.21 0.70 -0.51 4.01 4.38 2otrA8 GLY 52 H -0.02 0.11 0.09 -0.55 8.43 8.07 2otrA8 GLY 52 HA2 -0.02 0.06 0.37 -0.51 4.01 3.90 2otrA8 GLY 52 HA3 -0.04 0.26 0.75 -0.51 4.01 4.47 2otrA8 LEU 53 H -0.06 0.06 -0.55 -0.55 8.37 7.28 2otrA8 LEU 53 HA -0.05 0.23 0.87 -0.75 4.35 4.65 2otrA8 LEU 53 HB2 -0.14 -0.01 0.11 -0.04 1.64 1.56 2otrA8 LEU 53 HB3 -0.40 0.00 0.01 -0.04 1.64 1.21 2otrA8 LEU 53 HG -0.18 0.07 -0.19 -0.04 1.64 1.30 2otrA8 LEU 53 HD13 -0.44 0.01 -0.06 -0.04 0.93 0.40 2otrA8 LEU 53 HD23 -0.32 0.02 -0.19 -0.04 0.89 0.36 2otrA8 LYS 54 H 0.05 0.33 -0.07 -0.55 8.42 8.17 2otrA8 LYS 54 HA 0.04 0.22 0.71 -0.75 4.32 4.54 2otrA8 LYS 54 HB2 0.04 0.01 0.07 -0.04 1.87 1.95 2otrA8 LYS 54 HB3 0.04 0.07 0.22 -0.04 1.79 2.07 2otrA8 LYS 54 HG2 0.02 0.10 0.04 -0.04 1.46 1.58 2otrA8 LYS 54 HG3 0.02 -0.16 -0.16 -0.04 1.46 1.12 2otrA8 LYS 54 HD2 0.01 -0.07 -0.03 -0.04 1.69 1.56 2otrA8 LYS 54 HD3 0.02 0.03 0.00 -0.04 1.68 1.69 2otrA8 LYS 54 HE2 0.01 0.01 0.01 -0.04 2.99 2.99 2otrA8 LYS 54 HE3 0.02 0.04 0.03 -0.04 2.99 3.04 2otrA8 ASP 55 H 0.21 0.02 -0.57 -0.55 8.40 7.51 2otrA8 ASP 55 HA 0.07 0.22 0.65 -0.75 4.63 4.82 2otrA8 ASP 55 HB2 0.17 -0.09 -0.08 -0.04 2.71 2.67 2otrA8 ASP 55 HB3 0.05 0.01 0.19 -0.04 2.70 2.91 2otrA8 PHE 56 H 0.20 0.18 0.02 -0.55 8.34 8.19 2otrA8 PHE 56 HA -0.09 0.31 1.01 -0.75 4.62 5.09 2otrA8 PHE 56 HB2 -0.07 -0.04 0.02 -0.04 3.15 3.02 2otrA8 PHE 56 HB3 -0.12 0.02 -0.03 -0.04 3.06 2.89 2otrA8 PHE 56 HD2 -0.07 -0.16 -0.32 -0.04 7.28 6.68 2otrA8 PHE 56 HE2 -0.05 -0.01 -0.10 -0.04 7.38 7.18 2otrA8 PHE 56 HZ -0.01 -0.01 -0.07 -0.04 7.32 7.19 2otrA8 ARG 57 H -0.24 0.37 0.27 -0.55 8.46 8.30 2otrA8 ARG 57 HA -0.20 0.12 0.61 -0.75 4.34 4.12 2otrA8 ARG 57 HB2 -0.27 -0.02 -0.12 -0.04 1.90 1.44 2otrA8 ARG 57 HB3 -0.28 0.03 -0.10 -0.04 1.80 1.40 2otrA8 ARG 57 HG2 -0.09 0.04 0.20 -0.04 1.67 1.79 2otrA8 ARG 57 HG3 -0.02 -0.04 -0.32 -0.04 1.67 1.24 2otrA8 ARG 57 HD2 0.06 -0.01 -0.16 -0.04 3.22 3.06 2otrA8 ARG 57 HD3 -0.02 0.02 -0.31 -0.04 3.22 2.87 2otrA8 GLU 58 H -0.31 0.35 0.22 -0.55 8.60 8.31 2otrA8 GLU 58 HA -0.34 0.36 1.12 -0.75 4.29 4.66 2otrA8 GLU 58 HB2 -0.15 -0.07 -0.09 -0.04 2.09 1.74 2otrA8 GLU 58 HB3 -0.15 0.06 0.06 -0.04 1.99 1.93 2otrA8 GLU 58 HG2 -0.13 -0.07 -0.12 -0.04 2.34 1.98 2otrA8 GLU 58 HG3 -0.09 -0.06 -0.13 -0.04 2.34 2.02 2otrA8 CYS 59 H -0.12 0.51 0.31 -0.55 8.50 8.66 2otrA8 CYS 59 HA 0.13 0.23 0.72 -0.75 4.58 4.91 2otrA8 CYS 59 HB2 0.13 -0.05 0.08 -0.04 2.97 3.09 2otrA8 CYS 59 HB3 0.07 0.07 -0.15 -0.04 2.97 2.92 2otrA8 HIS 60 H 0.26 0.27 0.04 -0.55 8.41 8.44 2otrA8 HIS 60 HA 0.02 0.38 1.07 -0.75 4.63 5.35 2otrA8 HIS 60 HB2 0.28 0.06 0.09 -0.04 3.26 3.66 2otrA8 HIS 60 HB3 0.15 0.01 -0.01 -0.04 3.20 3.31 2otrA8 HIS 60 HD2 -0.13 -0.06 -0.43 -0.04 6.97 6.30 2otrA8 HIS 60 HE1 -0.40 -0.06 -0.12 -0.04 7.75 7.13 2otrA8 LEU 61 H 0.06 0.26 -0.12 -0.55 8.37 8.03 2otrA8 LEU 61 HA 0.10 -0.07 0.37 -0.75 4.35 4.00 2otrA8 LEU 61 HB2 0.07 -0.01 0.03 -0.04 1.64 1.70 2otrA8 LEU 61 HB3 0.07 0.02 0.03 -0.04 1.64 1.71 2otrA8 LEU 61 HG 0.09 0.06 -0.19 -0.04 1.64 1.55 2otrA8 LEU 61 HD13 0.11 -0.01 -0.08 -0.04 0.93 0.92 2otrA8 LEU 61 HD23 0.02 0.02 -0.07 -0.04 0.89 0.82 2otrA8 LYS 62 H 0.08 0.22 -0.27 -0.55 8.42 7.90 2otrA8 LYS 62 HA 0.10 0.20 0.79 -0.75 4.32 4.66 2otrA8 LYS 62 HB2 0.11 -0.10 -0.15 -0.04 1.87 1.69 2otrA8 LYS 62 HB3 0.10 0.08 -0.15 -0.04 1.79 1.78 2otrA8 LYS 62 HG2 0.09 0.04 0.12 -0.04 1.46 1.67 2otrA8 LYS 62 HG3 0.10 -0.03 -0.05 -0.04 1.46 1.43 2otrA8 LYS 62 HD2 0.12 -0.05 -0.02 -0.04 1.69 1.69 2otrA8 LYS 62 HD3 0.15 0.01 -0.05 -0.04 1.68 1.74 2otrA8 LYS 62 HE2 0.08 -0.01 0.03 -0.04 2.99 3.05 2otrA8 LYS 62 HE3 0.08 -0.03 -0.00 -0.04 2.99 3.00 2otrA8 PRO 63 HA 0.19 -0.01 0.37 -0.51 4.44 4.47 2otrA8 PRO 63 HB2 0.08 0.04 0.05 -0.04 2.28 2.41 2otrA8 PRO 63 HB3 0.09 0.03 0.07 -0.04 2.02 2.17 2otrA8 PRO 63 HG2 0.06 0.06 0.08 -0.04 2.03 2.19 2otrA8 PRO 63 HG3 0.08 0.05 0.07 -0.04 2.03 2.18 2otrA8 PRO 63 HD2 0.08 0.11 0.17 -0.04 3.68 4.00 2otrA8 PRO 63 HD3 0.09 0.17 0.18 -0.04 3.65 4.05 2otrA8 ASP 64 H 0.25 0.12 0.18 -0.55 8.40 8.40 2otrA8 ASP 64 HA 0.13 -0.04 0.34 -0.75 4.63 4.31 2otrA8 ASP 64 HB2 0.07 0.19 -0.38 -0.04 2.71 2.56 2otrA8 ASP 64 HB3 0.05 -0.07 0.27 -0.04 2.70 2.92 2otrA8 LEU 65 H 0.08 0.29 -0.17 -0.55 8.37 8.03 2otrA8 LEU 65 HA -0.10 0.15 0.66 -0.75 4.35 4.30 2otrA8 LEU 65 HB2 0.02 0.08 -0.17 -0.04 1.64 1.53 2otrA8 LEU 65 HB3 -0.05 -0.04 -0.03 -0.04 1.64 1.48 2otrA8 LEU 65 HG -0.06 -0.01 -0.07 -0.04 1.64 1.46 2otrA8 LEU 65 HD13 0.05 0.01 -0.31 -0.04 0.93 0.64 2otrA8 LEU 65 HD23 -0.07 -0.02 -0.03 -0.04 0.89 0.73 2otrA8 LEU 66 H -0.21 0.82 0.31 -0.55 8.37 8.74 2otrA8 LEU 66 HA -0.73 0.23 0.74 -0.75 4.35 3.83 2otrA8 LEU 66 HB2 -0.17 -0.07 -0.13 -0.04 1.64 1.23 2otrA8 LEU 66 HB3 -0.25 -0.03 0.02 -0.04 1.64 1.35 2otrA8 LEU 66 HG -0.28 -0.06 -0.06 -0.04 1.64 1.19 2otrA8 LEU 66 HD13 -0.06 -0.07 -0.36 -0.04 0.93 0.40 2otrA8 LEU 66 HD23 0.04 -0.01 -0.12 -0.04 0.89 0.76 2otrA8 LEU 67 H -0.18 0.15 0.14 -0.55 8.37 7.94 2otrA8 LEU 67 HA -0.13 0.29 0.71 -0.75 4.35 4.47 2otrA8 LEU 67 HB2 -0.04 0.10 -0.00 -0.04 1.64 1.65 2otrA8 LEU 67 HB3 -0.01 -0.01 0.07 -0.04 1.64 1.65 2otrA8 LEU 67 HG 0.15 -0.02 -0.25 -0.04 1.64 1.48 2otrA8 LEU 67 HD13 -0.11 0.01 0.01 -0.04 0.93 0.79 2otrA8 LEU 67 HD23 0.09 -0.01 -0.06 -0.04 0.89 0.87 2otrA8 VAL 68 H -0.18 0.37 0.25 -0.55 8.24 8.13 2otrA8 VAL 68 HA -0.32 0.34 1.04 -0.75 4.13 4.43 2otrA8 VAL 68 HB -0.15 -0.25 0.22 -0.04 2.12 1.89 2otrA8 VAL 68 HG13 -0.07 0.04 -0.13 -0.04 0.97 0.77 2otrA8 VAL 68 HG23 -0.10 -0.01 -0.06 -0.04 0.95 0.74 2otrA8 TYR 69 H -0.68 0.73 0.42 -0.55 8.29 8.21 2otrA8 TYR 69 HA -0.41 0.16 0.85 -0.75 4.56 4.41 2otrA8 TYR 69 HB2 -0.20 0.04 -0.23 -0.04 3.06 2.63 2otrA8 TYR 69 HB3 -0.23 -0.08 -0.26 -0.04 2.98 2.38 2otrA8 TYR 69 HD2 -0.14 -0.06 -0.37 -0.04 7.15 6.54 2otrA8 TYR 69 HE2 -0.06 -0.03 -0.12 -0.04 6.85 6.59 2otrA8 GLN 70 H -0.24 0.88 0.26 -0.55 8.47 8.82 2otrA8 GLN 70 HA -0.27 0.20 1.04 -0.75 4.36 4.58 2otrA8 GLN 70 HB2 -1.33 -0.08 -0.05 -0.04 2.15 0.65 2otrA8 GLN 70 HB3 -0.43 -0.04 0.13 -0.04 2.02 1.64 2otrA8 GLN 70 HG2 -0.23 0.15 -0.01 -0.04 2.40 2.27 2otrA8 GLN 70 HG3 -0.72 -0.07 -0.01 -0.04 2.39 1.54 2otrA8 GLN 70 HE21 -0.01 0.01 -0.66 -0.04 6.97 6.27 2otrA8 GLN 70 HE22 0.07 -0.08 -0.13 -0.04 7.69 7.50 2otrA8 ILE 71 H -0.01 0.21 0.10 -0.55 8.25 8.00 2otrA8 ILE 71 HA -0.01 0.31 0.83 -0.75 4.18 4.56 2otrA8 ILE 71 HB 0.02 0.01 0.09 -0.04 1.89 1.96 2otrA8 ILE 71 HG12 -0.04 0.07 -0.11 -0.04 1.49 1.36 2otrA8 ILE 71 HG13 -0.07 0.02 -0.15 -0.04 1.21 0.96 2otrA8 ILE 71 HG23 -0.01 -0.02 -0.25 -0.04 0.93 0.60 2otrA8 ILE 71 HD13 -0.03 -0.00 -0.23 -0.04 0.88 0.57 2otrA8 LYS 72 H 0.01 0.48 0.30 -0.55 8.42 8.66 2otrA8 LYS 72 HA 0.02 0.19 0.93 -0.75 4.32 4.70 2otrA8 LYS 72 HB2 0.02 -0.09 0.07 -0.04 1.87 1.83 2otrA8 LYS 72 HB3 0.03 0.11 0.04 -0.04 1.79 1.93 2otrA8 LYS 72 HG2 0.01 -0.20 0.27 -0.04 1.46 1.50 2otrA8 LYS 72 HG3 0.01 0.02 0.02 -0.04 1.46 1.47 2otrA8 LYS 72 HD2 0.08 0.10 0.03 -0.04 1.69 1.86 2otrA8 LYS 72 HD3 0.06 0.08 -0.02 -0.04 1.68 1.77 2otrA8 LYS 72 HE2 0.01 -0.03 -0.10 -0.04 2.99 2.82 2otrA8 LYS 72 HE3 -0.01 -0.01 -0.06 -0.04 2.99 2.86 2otrA8 LYS 73 H 0.01 0.35 0.14 -0.55 8.42 8.36 2otrA8 LYS 73 HA 0.01 0.09 0.40 -0.75 4.32 4.06 2otrA8 LYS 73 HB2 0.01 -0.00 0.13 -0.04 1.87 1.97 2otrA8 LYS 73 HB3 0.01 0.06 0.02 -0.04 1.79 1.84 2otrA8 LYS 73 HG2 0.01 0.02 0.03 -0.04 1.46 1.48 2otrA8 LYS 73 HG3 0.01 0.05 0.04 -0.04 1.46 1.52 2otrA8 LYS 73 HD2 0.01 -0.00 0.01 -0.04 1.69 1.67 2otrA8 LYS 73 HD3 0.01 0.03 0.01 -0.04 1.68 1.69 2otrA8 LYS 73 HE2 0.02 0.04 0.03 -0.04 2.99 3.03 2otrA8 LYS 73 HE3 0.02 -0.02 0.03 -0.04 2.99 2.98 2otrA8 GLN 74 H 0.01 0.02 -0.41 -0.55 8.47 7.54 2otrA8 GLN 74 HA 0.01 0.09 0.34 -0.75 4.36 4.04 2otrA8 GLN 74 HB2 0.01 0.06 0.01 -0.04 2.15 2.18 2otrA8 GLN 74 HB3 0.01 -0.00 0.07 -0.04 2.02 2.06 2otrA8 GLN 74 HG2 0.01 -0.03 -0.01 -0.04 2.40 2.33 2otrA8 GLN 74 HG3 0.01 -0.09 -0.08 -0.04 2.39 2.19 2otrA8 GLN 74 HE21 0.00 -0.04 -0.05 -0.04 6.97 6.85 2otrA8 GLN 74 HE22 -0.01 0.02 -0.05 -0.04 7.69 7.60 2otrA8 GLU 75 H 0.00 0.23 -0.38 -0.55 8.60 7.91 2otrA8 GLU 75 HA 0.00 0.20 0.65 -0.75 4.29 4.39 2otrA8 GLU 75 HB2 -0.00 0.01 0.10 -0.04 2.09 2.16 2otrA8 GLU 75 HB3 -0.00 0.06 -0.07 -0.04 1.99 1.93 2otrA8 GLU 75 HG2 -0.00 -0.13 -0.18 -0.04 2.34 1.99 2otrA8 GLU 75 HG3 -0.00 -0.00 -0.17 -0.04 2.34 2.12 2otrA8 ASN 76 H 0.00 0.07 -0.00 -0.55 8.53 8.06 2otrA8 ASN 76 HA -0.00 -0.06 0.26 -0.75 4.76 4.20 2otrA8 ASN 76 HB2 -0.00 0.04 -0.28 -0.04 2.88 2.60 2otrA8 ASN 76 HB3 -0.01 0.08 0.21 -0.04 2.79 3.04 2otrA8 ASN 76 HD21 -0.00 0.05 -0.01 -0.04 7.03 7.03 2otrA8 ASN 76 HD22 -0.00 -0.03 -0.01 -0.04 7.74 7.65 2otrA8 THR 77 H 0.00 0.15 0.06 -0.55 8.28 7.95 2otrA8 THR 77 HA -0.00 0.03 0.92 -0.75 4.39 4.59 2otrA8 THR 77 HB 0.01 -0.08 -0.04 -0.04 4.32 4.17 2otrA8 THR 77 HG23 0.02 -0.01 -0.33 -0.04 1.22 0.86 2otrA8 LEU 78 H -0.01 0.49 -0.11 -0.55 8.37 8.20 2otrA8 LEU 78 HA -0.06 0.11 0.72 -0.75 4.35 4.37 2otrA8 LEU 78 HB2 -0.13 -0.01 -0.07 -0.04 1.64 1.39 2otrA8 LEU 78 HB3 -0.07 0.35 0.22 -0.04 1.64 2.10 2otrA8 LEU 78 HG -0.16 -0.10 -0.18 -0.04 1.64 1.16 2otrA8 LEU 78 HD13 -0.58 0.00 -0.24 -0.04 0.93 0.08 2otrA8 LEU 78 HD23 -0.25 0.00 -0.10 -0.04 0.89 0.51 2otrA8 PHE 79 H 0.09 0.46 0.02 -0.55 8.34 8.36 2otrA8 PHE 79 HA -0.05 -0.06 0.76 -0.75 4.62 4.51 2otrA8 PHE 79 HB2 -0.04 -0.07 -0.02 -0.04 3.15 2.98 2otrA8 PHE 79 HB3 -0.07 0.21 0.21 -0.04 3.06 3.36 2otrA8 PHE 79 HD2 -0.05 -0.05 -0.16 -0.04 7.28 6.99 2otrA8 PHE 79 HE2 0.02 -0.19 -0.25 -0.04 7.38 6.92 2otrA8 PHE 79 HZ 0.02 -0.17 -0.06 -0.04 7.32 7.07 2otrA8 LEU 80 H 0.14 0.40 0.25 -0.55 8.37 8.62 2otrA8 LEU 80 HA -0.27 0.09 0.50 -0.75 4.35 3.92 2otrA8 LEU 80 HB2 -0.51 -0.08 0.12 -0.04 1.64 1.12 2otrA8 LEU 80 HB3 -0.76 -0.06 0.15 -0.04 1.64 0.93 2otrA8 LEU 80 HG -0.08 0.04 0.18 -0.04 1.64 1.73 2otrA8 LEU 80 HD13 0.07 -0.04 0.04 -0.04 0.93 0.96 2otrA8 LEU 80 HD23 -0.17 0.00 -0.03 -0.04 0.89 0.65 2otrA8 VAL 81 H -0.52 0.20 0.26 -0.55 8.24 7.64 2otrA8 VAL 81 HA -0.36 0.01 0.71 -0.75 4.13 3.73 2otrA8 VAL 81 HB -0.24 -0.04 0.04 -0.04 2.12 1.83 2otrA8 VAL 81 HG13 -0.05 -0.03 -0.11 -0.04 0.97 0.74 2otrA8 VAL 81 HG23 -0.54 -0.00 -0.36 -0.04 0.95 0.00 2otrA8 ARG 82 H -0.24 0.29 0.38 -0.55 8.46 8.35 2otrA8 ARG 82 HA 0.00 0.21 0.94 -0.75 4.34 4.74 2otrA8 ARG 82 HB2 -0.09 -0.07 0.04 -0.04 1.90 1.75 2otrA8 ARG 82 HB3 -0.04 0.06 0.04 -0.04 1.80 1.82 2otrA8 ARG 82 HG2 -0.02 0.10 -0.21 -0.04 1.67 1.51 2otrA8 ARG 82 HG3 -0.04 -0.03 -0.17 -0.04 1.67 1.39 2otrA8 ARG 82 HD2 -0.02 0.01 -0.07 -0.04 3.22 3.10 2otrA8 ARG 82 HD3 -0.02 0.00 -0.06 -0.04 3.22 3.10 2otrA8 LEU 83 H 0.03 0.30 0.17 -0.55 8.37 8.31 2otrA8 LEU 83 HA -0.08 0.23 0.36 -0.75 4.35 4.10 2otrA8 LEU 83 HB2 0.01 0.04 -0.28 -0.04 1.64 1.37 2otrA8 LEU 83 HB3 0.26 -0.03 -0.12 -0.04 1.64 1.71 2otrA8 LEU 83 HG -0.06 0.32 0.27 -0.04 1.64 2.13 2otrA8 LEU 83 HD13 0.13 -0.02 0.02 -0.04 0.93 1.02 2otrA8 LEU 83 HD23 -0.27 0.01 -0.12 -0.04 0.89 0.47 2otrA8 GLY 84 H -0.11 0.29 0.25 -0.55 8.43 8.31 2otrA8 GLY 84 HA2 -0.14 0.08 0.39 -0.51 4.01 3.83 2otrA8 GLY 84 HA3 -0.07 0.26 1.01 -0.51 4.01 4.70 2otrA8 SER 85 H -0.03 0.12 0.21 -0.55 8.46 8.21 2otrA8 SER 85 HA -0.01 0.23 0.72 -0.75 4.49 4.67 2otrA8 SER 85 HB2 0.01 0.41 0.24 -0.04 3.95 4.57 2otrA8 SER 85 HB3 0.01 -0.09 0.20 -0.04 3.93 4.01 2otrA8 HIS 86 H 0.10 0.19 0.16 -0.55 8.41 8.31 2otrA8 HIS 86 HA -0.03 0.18 0.53 -0.75 4.63 4.56 2otrA8 HIS 86 HB2 -0.07 -0.00 0.11 -0.04 3.26 3.25 2otrA8 HIS 86 HB3 -0.13 0.05 -0.03 -0.04 3.20 3.04 2otrA8 HIS 86 HD2 -0.08 -0.01 -0.07 -0.04 6.97 6.77 2otrA8 HIS 86 HE1 -0.47 0.02 -0.02 -0.04 7.75 7.24 2otrA8 SER 87 H 0.07 0.01 0.01 -0.55 8.46 8.00 2otrA8 SER 87 HA 0.07 0.18 0.62 -0.75 4.49 4.60 2otrA8 SER 87 HB2 0.04 0.10 0.02 -0.04 3.95 4.06 2otrA8 SER 87 HB3 0.04 -0.00 0.07 -0.04 3.93 3.99 2otrA8 GLU 88 H 0.04 -0.09 -0.10 -0.55 8.60 7.91 2otrA8 GLU 88 HA 0.03 0.14 0.35 -0.75 4.29 4.06 2otrA8 GLU 88 HB2 0.01 -0.11 0.14 -0.04 2.09 2.10 2otrA8 GLU 88 HB3 0.00 0.01 -0.01 -0.04 1.99 1.95 2otrA8 GLU 88 HG2 0.01 0.00 0.03 -0.04 2.34 2.35 2otrA8 GLU 88 HG3 -0.01 -0.01 0.01 -0.04 2.34 2.30 2otrA8 LEU 89 H 0.07 0.04 -0.48 -0.55 8.37 7.46 2otrA8 LEU 89 HA 0.00 0.06 0.45 -0.75 4.35 4.11 2otrA8 LEU 89 HB2 0.11 0.16 0.08 -0.04 1.64 1.96 2otrA8 LEU 89 HB3 0.06 -0.04 -0.11 -0.04 1.64 1.51 2otrA8 LEU 89 HG -0.00 -0.07 -0.06 -0.04 1.64 1.46 2otrA8 LEU 89 HD13 -0.03 -0.00 0.05 -0.04 0.93 0.90 2otrA8 LEU 89 HD23 -0.01 0.04 0.05 -0.04 0.89 0.92 2otrA8 PHE 90 H 0.33 0.06 -0.48 -0.55 8.34 7.70 2otrA8 PHE 90 HA -0.04 0.12 0.46 -0.75 4.62 4.41 2otrA8 PHE 90 HB2 -0.01 0.16 0.18 -0.04 3.15 3.44 2otrA8 PHE 90 HB3 -0.01 -0.05 0.07 -0.04 3.06 3.04 2otrA8 PHE 90 HD2 -0.10 -0.05 -0.04 -0.04 7.28 7.05 2otrA8 PHE 90 HE2 -0.18 -0.04 -0.04 -0.04 7.38 7.08 2otrA8 PHE 90 HZ -0.12 -0.03 -0.04 -0.04 7.32 7.09