============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. PHE 37 1.000 74.670 27.811 6.712 -99.200 -91.000 PHE 60 1.000 68.699 29.665 13.902 -99.200 -91.000 TYR 87 0.840 78.212 20.705 1.334 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xe1A1 ILE 18 HA -0.01 -0.03 0.23 -0.75 4.18 3.62 1xe1A1 GLU 19 H -0.02 0.24 0.11 -0.55 8.60 8.39 1xe1A1 GLU 19 HA -0.05 0.14 0.72 -0.75 4.29 4.36 1xe1A1 ILE 20 H -0.10 0.21 0.10 -0.55 8.25 7.90 1xe1A1 ILE 20 HA -0.12 0.03 0.80 -0.75 4.18 4.14 1xe1A1 ILE 20 HB -0.26 0.02 0.09 -0.04 1.89 1.69 1xe1A1 ILE 20 HG12 -0.24 -0.04 -0.08 -0.04 1.49 1.09 1xe1A1 ILE 20 HG13 -0.12 0.01 -0.27 -0.04 1.21 0.78 1xe1A1 ILE 20 HG23 -0.68 0.01 -0.19 -0.04 0.93 0.03 1xe1A1 ILE 20 HD13 -0.31 0.01 -0.17 -0.04 0.88 0.37 1xe1A1 LEU 21 H -0.07 -0.12 0.17 -0.55 8.37 7.79 1xe1A1 LEU 21 HA -0.06 0.24 0.79 -0.75 4.35 4.57 1xe1A1 LEU 21 HB2 -0.04 -0.09 0.06 -0.04 1.64 1.53 1xe1A1 LEU 21 HB3 -0.03 0.02 0.06 -0.04 1.64 1.65 1xe1A1 LEU 21 HG -0.04 0.03 -0.12 -0.04 1.64 1.46 1xe1A1 LEU 21 HD13 -0.02 -0.00 -0.00 -0.04 0.93 0.86 1xe1A1 LEU 21 HD23 -0.03 0.02 -0.15 -0.04 0.89 0.69 1xe1A1 SER 22 H -0.03 0.44 0.04 -0.55 8.46 8.36 1xe1A1 SER 22 HA 0.01 0.05 0.51 -0.75 4.49 4.31 1xe1A1 SER 22 HB2 0.17 0.14 0.09 -0.04 3.95 4.30 1xe1A1 SER 22 HB3 0.12 0.04 0.05 -0.04 3.93 4.10 1xe1A1 LYS 23 H 0.04 0.05 0.18 -0.55 8.42 8.13 1xe1A1 LYS 24 H 0.08 0.02 0.05 -0.55 8.42 8.01 1xe1A1 LYS 24 HA 0.09 0.26 0.88 -0.75 4.32 4.80 1xe1A1 LYS 24 HB2 0.01 -0.11 0.04 -0.04 1.87 1.78 1xe1A1 LYS 24 HB3 -0.02 0.15 -0.02 -0.04 1.79 1.86 1xe1A1 PRO 25 HA -1.02 0.03 0.49 -0.51 4.44 3.43 1xe1A1 PRO 25 HB2 -0.20 -0.01 -0.05 -0.04 2.28 1.97 1xe1A1 PRO 25 HB3 -0.46 0.02 0.14 -0.04 2.02 1.68 1xe1A1 PRO 25 HG2 -0.12 0.03 0.04 -0.04 2.03 1.94 1xe1A1 PRO 25 HG3 -0.30 0.06 0.02 -0.04 2.03 1.77 1xe1A1 PRO 25 HD2 -0.07 0.08 0.16 -0.04 3.68 3.81 1xe1A1 PRO 25 HD3 0.01 0.20 0.19 -0.04 3.65 4.01 1xe1A1 ALA 26 H -0.23 0.27 0.55 -0.55 8.40 8.44 1xe1A1 ALA 26 HA -0.03 0.08 0.78 -0.75 4.34 4.42 1xe1A1 ALA 26 HB3 0.09 -0.03 0.13 -0.04 1.41 1.55 1xe1A1 GLY 27 H -0.08 0.44 0.23 -0.55 8.43 8.48 1xe1A1 GLY 27 HA2 -0.01 0.15 0.58 -0.51 4.01 4.22 1xe1A1 GLY 27 HA3 0.03 0.08 0.33 -0.51 4.01 3.94 1xe1A1 LYS 28 H -0.01 0.41 0.32 -0.55 8.42 8.59 1xe1A1 LYS 28 HA -0.01 0.34 0.88 -0.75 4.32 4.76 1xe1A1 LYS 28 HB2 -0.01 -0.11 0.04 -0.04 1.87 1.75 1xe1A1 LYS 28 HB3 -0.01 0.03 -0.08 -0.04 1.79 1.69 1xe1A1 LYS 28 HG2 -0.03 0.05 -0.05 -0.04 1.46 1.39 1xe1A1 LYS 28 HG3 -0.05 -0.04 -0.37 -0.04 1.46 0.96 1xe1A1 LYS 28 HD2 -0.01 -0.04 -0.11 -0.04 1.69 1.49 1xe1A1 LYS 28 HD3 -0.01 0.02 -0.11 -0.04 1.68 1.54 1xe1A1 LYS 28 HE2 -0.02 0.02 -0.06 -0.04 2.99 2.89 1xe1A1 LYS 28 HE3 -0.03 0.00 -0.09 -0.04 2.99 2.83 1xe1A1 VAL 29 H 0.01 0.66 0.21 -0.55 8.24 8.57 1xe1A1 VAL 29 HA 0.00 0.21 0.94 -0.75 4.13 4.53 1xe1A1 VAL 29 HB 0.01 -0.02 -0.03 -0.04 2.12 2.04 1xe1A1 VAL 29 HG13 0.00 -0.01 -0.46 -0.04 0.97 0.46 1xe1A1 VAL 29 HG23 0.01 -0.00 -0.34 -0.04 0.95 0.57 1xe1A1 VAL 30 H 0.00 0.54 0.24 -0.55 8.24 8.47 1xe1A1 VAL 30 HA 0.01 0.24 0.97 -0.75 4.13 4.60 1xe1A1 VAL 30 HB 0.00 -0.02 0.06 -0.04 2.12 2.12 1xe1A1 VAL 30 HG13 0.00 0.02 0.07 -0.04 0.97 1.01 1xe1A1 VAL 30 HG23 0.00 0.04 -0.12 -0.04 0.95 0.83 1xe1A1 VAL 31 H 0.01 0.78 0.24 -0.55 8.24 8.72 1xe1A1 VAL 31 HA 0.00 0.10 0.57 -0.75 4.13 4.05 1xe1A1 VAL 31 HB 0.01 0.03 0.15 -0.04 2.12 2.27 1xe1A1 VAL 31 HG13 0.01 -0.01 -0.39 -0.04 0.97 0.53 1xe1A1 VAL 31 HG23 0.01 0.02 -0.14 -0.04 0.95 0.80 1xe1A1 GLU 32 H 0.00 0.66 0.54 -0.55 8.60 9.25 1xe1A1 GLU 32 HA 0.00 0.10 0.81 -0.75 4.29 4.44 1xe1A1 GLU 32 HB2 -0.00 -0.01 -0.00 -0.04 2.09 2.03 1xe1A1 GLU 32 HB3 -0.00 0.02 -0.11 -0.04 1.99 1.86 1xe1A1 GLU 32 HG2 -0.00 -0.00 -0.19 -0.04 2.34 2.10 1xe1A1 GLU 32 HG3 -0.00 -0.00 0.01 -0.04 2.34 2.30 1xe1A1 GLU 33 H 0.00 0.52 0.33 -0.55 8.60 8.91 1xe1A1 GLU 33 HA 0.00 0.11 0.65 -0.75 4.29 4.30 1xe1A1 GLU 33 HB2 -0.00 -0.06 -0.00 -0.04 2.09 1.98 1xe1A1 GLU 33 HB3 0.00 0.05 0.04 -0.04 1.99 2.04 1xe1A1 GLU 33 HG2 -0.00 -0.09 -0.48 -0.04 2.34 1.73 1xe1A1 GLU 33 HG3 -0.00 -0.02 -0.08 -0.04 2.34 2.20 1xe1A1 VAL 34 H 0.00 0.26 0.16 -0.55 8.24 8.11 1xe1A1 VAL 34 HA 0.00 0.25 0.98 -0.75 4.13 4.60 1xe1A1 VAL 34 HB 0.00 0.00 0.05 -0.04 2.12 2.14 1xe1A1 VAL 34 HG13 0.01 -0.00 -0.14 -0.04 0.97 0.79 1xe1A1 VAL 34 HG23 0.01 -0.00 -0.38 -0.04 0.95 0.53 1xe1A1 VAL 35 H 0.00 0.80 0.32 -0.55 8.24 8.81 1xe1A1 VAL 35 HA 0.00 0.11 0.68 -0.75 4.13 4.17 1xe1A1 VAL 35 HB 0.00 0.01 -0.06 -0.04 2.12 2.03 1xe1A1 VAL 35 HG13 0.00 0.00 -0.04 -0.04 0.97 0.89 1xe1A1 VAL 35 HG23 0.00 0.02 -0.06 -0.04 0.95 0.87 1xe1A1 ASN 36 H 0.00 0.16 0.10 -0.55 8.53 8.25 1xe1A1 ASN 36 HA 0.00 0.36 0.90 -0.75 4.76 5.28 1xe1A1 ASN 36 HB2 0.00 -0.05 -0.02 -0.04 2.88 2.77 1xe1A1 ASN 36 HB3 0.00 -0.01 0.03 -0.04 2.79 2.77 1xe1A1 ASN 36 HD21 0.01 0.08 -0.52 -0.04 7.03 6.55 1xe1A1 ASN 36 HD22 0.01 -0.07 -0.30 -0.04 7.74 7.34 1xe1A1 ILE 37 H 0.00 0.75 0.10 -0.55 8.25 8.56 1xe1A1 ILE 37 HA 0.00 0.19 0.68 -0.75 4.18 4.30 1xe1A1 ILE 37 HB 0.00 0.02 0.07 -0.04 1.89 1.94 1xe1A1 ILE 37 HG12 0.00 0.02 -0.09 -0.04 1.49 1.37 1xe1A1 ILE 37 HG13 0.00 -0.08 -0.82 -0.04 1.21 0.27 1xe1A1 ILE 37 HG23 0.00 0.00 0.05 -0.04 0.93 0.94 1xe1A1 ILE 37 HD13 0.00 -0.00 -0.10 -0.04 0.88 0.74 1xe1A1 GLY 39 HA2 0.00 -0.06 0.16 -0.51 4.01 3.61 1xe1A1 GLY 39 HA3 0.00 -0.03 0.29 -0.51 4.01 3.77 1xe1A1 LYS 40 H 0.00 0.54 -0.49 -0.55 8.42 7.92 1xe1A1 LYS 40 HA 0.01 0.14 1.02 -0.75 4.32 4.74 1xe1A1 LYS 40 HB2 0.00 0.03 0.13 -0.04 1.87 2.00 1xe1A1 LYS 40 HB3 0.01 0.06 0.10 -0.04 1.79 1.92 1xe1A1 LYS 40 HG2 0.00 -0.06 -0.28 -0.04 1.46 1.08 1xe1A1 LYS 40 HG3 0.00 -0.03 0.00 -0.04 1.46 1.40 1xe1A1 LYS 40 HD2 0.01 -0.01 0.04 -0.04 1.69 1.68 1xe1A1 LYS 40 HD3 0.01 0.07 0.11 -0.04 1.68 1.83 1xe1A1 ASP 41 H 0.01 0.19 0.17 -0.55 8.40 8.22 1xe1A1 ASP 41 HA 0.01 0.16 0.70 -0.75 4.63 4.74 1xe1A1 ASP 41 HB2 0.01 -0.00 0.17 -0.04 2.71 2.84 1xe1A1 ASP 41 HB3 0.01 -0.00 -0.09 -0.04 2.70 2.58 1xe1A1 VAL 42 H 0.00 0.97 0.44 -0.55 8.24 9.11 1xe1A1 VAL 42 HA 0.00 0.32 1.02 -0.75 4.13 4.72 1xe1A1 VAL 42 HB 0.00 -0.04 0.14 -0.04 2.12 2.18 1xe1A1 VAL 42 HG13 -0.00 -0.01 -0.18 -0.04 0.97 0.74 1xe1A1 VAL 42 HG23 0.00 0.01 -0.11 -0.04 0.95 0.82 1xe1A1 ILE 43 H 0.00 0.64 0.26 -0.55 8.25 8.60 1xe1A1 ILE 43 HA 0.00 0.20 0.99 -0.75 4.18 4.62 1xe1A1 ILE 43 HB 0.01 -0.00 0.04 -0.04 1.89 1.90 1xe1A1 ILE 43 HG12 0.01 0.02 -0.11 -0.04 1.49 1.37 1xe1A1 ILE 43 HG13 0.01 -0.07 -0.37 -0.04 1.21 0.74 1xe1A1 ILE 43 HG23 0.01 -0.00 -0.25 -0.04 0.93 0.64 1xe1A1 ILE 43 HD13 0.02 -0.00 -0.16 -0.04 0.88 0.69 1xe1A1 ILE 44 H 0.00 0.75 0.39 -0.55 8.25 8.84 1xe1A1 ILE 44 HA -0.01 0.34 1.04 -0.75 4.18 4.80 1xe1A1 ILE 44 HB -0.00 -0.08 0.18 -0.04 1.89 1.94 1xe1A1 ILE 44 HG12 -0.01 0.01 -0.02 -0.04 1.49 1.43 1xe1A1 ILE 44 HG13 -0.00 -0.06 -0.33 -0.04 1.21 0.78 1xe1A1 ILE 44 HG23 -0.01 0.00 -0.05 -0.04 0.93 0.84 1xe1A1 ILE 44 HD13 -0.00 -0.00 -0.10 -0.04 0.88 0.73 1xe1A1 GLY 45 H -0.01 0.70 0.38 -0.55 8.43 8.95 1xe1A1 GLY 45 HA2 -0.00 -0.01 0.62 -0.51 4.01 4.10 1xe1A1 GLY 45 HA3 -0.00 0.10 0.33 -0.51 4.01 3.92 1xe1A1 THR 46 H -0.00 0.48 0.28 -0.55 8.28 8.49 1xe1A1 THR 46 HA -0.01 0.32 1.03 -0.75 4.39 4.98 1xe1A1 THR 46 HB -0.00 -0.05 0.06 -0.04 4.32 4.28 1xe1A1 THR 46 HG23 -0.01 0.04 -0.32 -0.04 1.22 0.90 1xe1A1 VAL 47 H -0.01 0.64 0.16 -0.55 8.24 8.48 1xe1A1 VAL 47 HA 0.00 0.14 0.72 -0.75 4.13 4.23 1xe1A1 VAL 47 HB -0.00 0.01 -0.26 -0.04 2.12 1.83 1xe1A1 VAL 47 HG13 0.01 0.00 -0.41 -0.04 0.97 0.54 1xe1A1 VAL 47 HG23 -0.01 0.03 -0.21 -0.04 0.95 0.72 1xe1A1 GLU 48 H 0.00 0.85 0.43 -0.55 8.60 9.33 1xe1A1 GLU 48 HA 0.00 0.07 0.43 -0.75 4.29 4.04 1xe1A1 GLU 48 HB2 0.00 -0.04 -0.02 -0.04 2.09 1.99 1xe1A1 GLU 48 HB3 -0.00 -0.02 -0.02 -0.04 1.99 1.90 1xe1A1 GLU 48 HG2 0.00 0.00 0.04 -0.04 2.34 2.34 1xe1A1 GLU 48 HG3 0.00 -0.01 -0.05 -0.04 2.34 2.24 1xe1A1 SER 49 H 0.00 0.28 0.24 -0.55 8.46 8.43 1xe1A1 SER 49 HA 0.00 0.12 0.56 -0.75 4.49 4.42 1xe1A1 SER 49 HB2 -0.00 0.01 0.07 -0.04 3.95 3.99 1xe1A1 SER 49 HB3 -0.00 0.12 -0.07 -0.04 3.93 3.94 1xe1A1 GLY 50 H 0.01 0.12 0.11 -0.55 8.43 8.12 1xe1A1 GLY 50 HA2 0.02 0.04 0.32 -0.51 4.01 3.88 1xe1A1 GLY 50 HA3 0.01 0.40 0.45 -0.51 4.01 4.36 1xe1A1 ILE 52 HA -0.09 -0.11 0.14 -0.75 4.18 3.37 1xe1A1 ILE 52 HB -0.05 0.00 -0.13 -0.04 1.89 1.67 1xe1A1 ILE 52 HG12 -0.02 0.02 -0.15 -0.04 1.49 1.30 1xe1A1 ILE 52 HG13 -0.08 -0.08 -0.29 -0.04 1.21 0.73 1xe1A1 ILE 52 HG23 0.04 -0.01 -0.22 -0.04 0.93 0.70 1xe1A1 ILE 52 HD13 -0.02 -0.00 -0.28 -0.04 0.88 0.54 1xe1A1 GLY 53 H -1.44 0.14 0.09 -0.55 8.43 6.68 1xe1A1 GLY 53 HA2 -0.25 0.19 0.92 -0.51 4.01 4.37 1xe1A1 GLY 53 HA3 -0.73 0.04 0.34 -0.51 4.01 3.15 1xe1A1 VAL 54 H -0.09 0.62 0.27 -0.55 8.24 8.49 1xe1A1 VAL 54 HA -0.01 -0.01 0.42 -0.75 4.13 3.78 1xe1A1 VAL 54 HB 0.00 -0.03 0.20 -0.04 2.12 2.25 1xe1A1 VAL 54 HG13 0.02 0.01 -0.06 -0.04 0.97 0.91 1xe1A1 VAL 54 HG23 -0.01 0.00 0.02 -0.04 0.95 0.91 1xe1A1 GLY 55 H 0.06 0.72 0.35 -0.55 8.43 9.02 1xe1A1 GLY 55 HA2 0.09 -0.01 0.42 -0.51 4.01 4.00 1xe1A1 GLY 55 HA3 0.13 0.08 0.66 -0.51 4.01 4.37 1xe1A1 PHE 56 H 0.27 0.40 -0.12 -0.55 8.34 8.34 1xe1A1 PHE 56 HA 0.04 0.24 0.60 -0.75 4.62 4.74 1xe1A1 PHE 56 HB2 0.04 0.05 0.09 -0.04 3.15 3.29 1xe1A1 PHE 56 HB3 0.05 -0.05 -0.04 -0.04 3.06 2.97 1xe1A1 PHE 56 HD2 0.02 0.00 -0.23 -0.04 7.28 7.03 1xe1A1 PHE 56 HE2 0.00 0.03 -0.05 -0.04 7.38 7.32 1xe1A1 PHE 56 HZ -0.01 0.00 -0.04 -0.04 7.32 7.23 1xe1A1 LYS 57 H 0.14 0.70 0.34 -0.55 8.42 9.04 1xe1A1 LYS 57 HA 0.10 0.33 0.94 -0.75 4.32 4.94 1xe1A1 LYS 57 HB2 0.09 -0.12 0.13 -0.04 1.87 1.93 1xe1A1 LYS 57 HB3 0.05 0.03 -0.07 -0.04 1.79 1.76 1xe1A1 LYS 57 HG2 0.04 0.11 -0.08 -0.04 1.46 1.49 1xe1A1 LYS 57 HG3 0.04 0.06 -0.07 -0.04 1.46 1.45 1xe1A1 LYS 57 HD2 -0.02 -0.27 0.02 -0.04 1.69 1.39 1xe1A1 LYS 57 HD3 -0.02 0.13 -0.11 -0.04 1.68 1.64 1xe1A1 LYS 57 HE2 -0.00 0.06 0.05 -0.04 2.99 3.06 1xe1A1 LYS 57 HE3 -0.00 0.09 0.05 -0.04 2.99 3.09 1xe1A1 VAL 58 H 0.08 0.79 0.25 -0.55 8.24 8.82 1xe1A1 VAL 58 HA 0.13 0.20 0.87 -0.75 4.13 4.57 1xe1A1 VAL 58 HB 0.06 -0.10 -0.00 -0.04 2.12 2.03 1xe1A1 VAL 58 HG13 0.05 0.00 -0.31 -0.04 0.97 0.68 1xe1A1 VAL 58 HG23 0.07 0.01 -0.28 -0.04 0.95 0.70 1xe1A1 LYS 59 H 0.17 0.61 0.23 -0.55 8.42 8.88 1xe1A1 LYS 59 HA 0.04 0.12 0.80 -0.75 4.32 4.52 1xe1A1 LYS 59 HB2 0.17 -0.04 0.07 -0.04 1.87 2.03 1xe1A1 LYS 59 HB3 0.17 -0.08 0.27 -0.04 1.79 2.10 1xe1A1 LYS 59 HG2 0.05 0.05 -0.09 -0.04 1.46 1.43 1xe1A1 LYS 59 HG3 -0.00 0.05 -0.00 -0.04 1.46 1.46 1xe1A1 LYS 59 HD2 -0.06 0.00 -0.03 -0.04 1.69 1.56 1xe1A1 LYS 59 HD3 -0.02 -0.04 -0.03 -0.04 1.68 1.55 1xe1A1 LYS 59 HE2 0.17 -0.04 -0.01 -0.04 2.99 3.07 1xe1A1 LYS 59 HE3 0.09 -0.01 -0.00 -0.04 2.99 3.03 1xe1A1 GLY 60 H 0.03 0.64 0.36 -0.55 8.43 8.91 1xe1A1 GLY 60 HA2 0.03 0.06 0.67 -0.51 4.01 4.26 1xe1A1 GLY 60 HA3 0.02 0.01 0.37 -0.51 4.01 3.91 1xe1A1 PRO 61 HA 0.01 0.08 0.46 -0.51 4.44 4.48 1xe1A1 PRO 61 HB2 0.01 -0.09 0.06 -0.04 2.28 2.22 1xe1A1 PRO 61 HB3 0.01 0.01 0.11 -0.04 2.02 2.10 1xe1A1 PRO 61 HG2 0.01 0.27 -0.06 -0.04 2.03 2.22 1xe1A1 PRO 61 HG3 0.02 0.01 0.06 -0.04 2.03 2.07 1xe1A1 PRO 61 HD2 0.02 0.19 -0.03 -0.04 3.68 3.81 1xe1A1 PRO 61 HD3 0.02 0.06 0.09 -0.04 3.65 3.77 1xe1A1 SER 62 H 0.01 0.56 -0.02 -0.55 8.46 8.46 1xe1A1 SER 62 HA 0.00 0.22 0.84 -0.75 4.49 4.80 1xe1A1 SER 62 HB2 0.01 -0.09 -0.30 -0.04 3.95 3.52 1xe1A1 SER 62 HB3 0.00 0.01 -0.01 -0.04 3.93 3.89 1xe1A1 GLY 63 H 0.01 0.22 -0.10 -0.55 8.43 8.02 1xe1A1 GLY 63 HA2 -0.00 0.15 0.68 -0.51 4.01 4.32 1xe1A1 GLY 63 HA3 0.01 0.22 0.28 -0.51 4.01 4.01 1xe1A1 ILE 64 H 0.00 0.25 0.14 -0.55 8.25 8.10 1xe1A1 ILE 64 HA 0.02 0.29 1.09 -0.75 4.18 4.83 1xe1A1 ILE 64 HB -0.01 0.05 -0.02 -0.04 1.89 1.88 1xe1A1 ILE 64 HG12 -0.04 -0.03 -0.13 -0.04 1.49 1.25 1xe1A1 ILE 64 HG13 -0.02 0.02 -0.37 -0.04 1.21 0.81 1xe1A1 ILE 64 HG23 -0.00 -0.01 -0.29 -0.04 0.93 0.58 1xe1A1 ILE 64 HD13 -0.05 -0.02 -0.11 -0.04 0.88 0.66 1xe1A1 GLY 65 H 0.04 0.54 0.29 -0.55 8.43 8.74 1xe1A1 GLY 65 HA2 0.02 0.34 0.99 -0.51 4.01 4.85 1xe1A1 GLY 65 HA3 0.03 -0.07 0.23 -0.51 4.01 3.69 1xe1A1 GLY 66 H 0.03 0.48 0.42 -0.55 8.43 8.82 1xe1A1 GLY 66 HA2 0.07 0.33 1.02 -0.51 4.01 4.92 1xe1A1 GLY 66 HA3 0.05 0.04 0.32 -0.51 4.01 3.90 1xe1A1 ILE 67 H 0.09 0.70 0.20 -0.55 8.25 8.69 1xe1A1 ILE 67 HA 0.03 0.16 0.79 -0.75 4.18 4.41 1xe1A1 ILE 67 HB 0.05 -0.01 0.18 -0.04 1.89 2.07 1xe1A1 ILE 67 HG12 0.05 -0.02 -0.18 -0.04 1.49 1.30 1xe1A1 ILE 67 HG13 0.10 0.12 -0.17 -0.04 1.21 1.22 1xe1A1 ILE 67 HG23 -0.00 -0.01 -0.30 -0.04 0.93 0.58 1xe1A1 ILE 67 HD13 0.03 -0.00 -0.22 -0.04 0.88 0.65 1xe1A1 VAL 68 H 0.02 0.68 0.42 -0.55 8.24 8.80 1xe1A1 VAL 68 HA 0.02 0.10 0.59 -0.75 4.13 4.09 1xe1A1 VAL 68 HB 0.01 0.09 -0.04 -0.04 2.12 2.14 1xe1A1 VAL 68 HG13 0.01 -0.02 -0.15 -0.04 0.97 0.78 1xe1A1 VAL 68 HG23 0.02 0.00 -0.10 -0.04 0.95 0.83 1xe1A1 ARG 69 H 0.00 0.27 0.27 -0.55 8.46 8.45 1xe1A1 ARG 69 HA -0.01 0.16 0.74 -0.75 4.34 4.48 1xe1A1 ARG 69 HB2 0.00 0.08 -0.29 -0.04 1.90 1.65 1xe1A1 ARG 69 HB3 -0.00 -0.10 -0.04 -0.04 1.80 1.62 1xe1A1 ARG 69 HG2 -0.01 0.01 -0.19 -0.04 1.67 1.44 1xe1A1 ARG 69 HG3 -0.01 0.05 0.07 -0.04 1.67 1.75 1xe1A1 ARG 69 HD2 -0.00 0.02 -0.06 -0.04 3.22 3.14 1xe1A1 ARG 69 HD3 -0.00 -0.04 -0.12 -0.04 3.22 3.01 1xe1A1 ILE 70 H -0.02 0.34 0.23 -0.55 8.25 8.24 1xe1A1 ILE 70 HA -0.02 0.30 0.98 -0.75 4.18 4.69 1xe1A1 ILE 70 HB -0.05 0.12 -0.10 -0.04 1.89 1.81 1xe1A1 ILE 70 HG12 -0.03 0.03 -0.23 -0.04 1.49 1.22 1xe1A1 ILE 70 HG13 -0.03 -0.13 -0.57 -0.04 1.21 0.43 1xe1A1 ILE 70 HG23 -0.06 -0.00 -0.31 -0.04 0.93 0.52 1xe1A1 ILE 70 HD13 -0.07 0.01 -0.49 -0.04 0.88 0.28 1xe1A1 GLU 71 H -0.03 0.72 0.33 -0.55 8.60 9.07 1xe1A1 GLU 71 HA -0.04 0.40 1.05 -0.75 4.29 4.94 1xe1A1 GLU 71 HB2 -0.02 -0.08 0.00 -0.04 2.09 1.96 1xe1A1 GLU 71 HB3 -0.02 -0.10 -0.18 -0.04 1.99 1.65 1xe1A1 GLU 71 HG2 -0.02 0.08 -0.33 -0.04 2.34 2.04 1xe1A1 GLU 71 HG3 -0.02 -0.04 -0.37 -0.04 2.34 1.88 1xe1A1 ARG 72 H -0.05 0.80 0.24 -0.55 8.46 8.91 1xe1A1 ARG 72 HA -0.04 0.17 0.95 -0.75 4.34 4.67 1xe1A1 ARG 72 HB2 -0.07 0.02 -0.19 -0.04 1.90 1.61 1xe1A1 ARG 72 HB3 -0.08 0.04 0.05 -0.04 1.80 1.77 1xe1A1 ARG 72 HG2 -0.05 -0.01 -0.14 -0.04 1.67 1.43 1xe1A1 ARG 72 HG3 -0.05 0.16 0.09 -0.04 1.67 1.83 1xe1A1 ARG 72 HD2 -0.06 -0.02 0.01 -0.04 3.22 3.10 1xe1A1 ARG 72 HD3 -0.09 -0.02 -0.03 -0.04 3.22 3.04 1xe1A1 ASN 73 H -0.03 0.24 0.18 -0.55 8.53 8.37 1xe1A1 ASN 73 HA -0.02 0.02 0.35 -0.75 4.76 4.36 1xe1A1 ASN 73 HB2 -0.03 0.16 0.12 -0.04 2.88 3.09 1xe1A1 ASN 73 HB3 -0.02 0.01 0.21 -0.04 2.79 2.94 1xe1A1 ASN 73 HD21 -0.02 0.02 0.06 -0.04 7.03 7.05 1xe1A1 ASN 73 HD22 -0.02 -0.01 0.10 -0.04 7.74 7.77 1xe1A1 ARG 74 H -0.02 0.04 -0.22 -0.55 8.46 7.70 1xe1A1 ARG 74 HA -0.02 -0.03 0.15 -0.75 4.34 3.69 1xe1A1 GLU 75 H -0.03 0.09 -0.43 -0.55 8.60 7.69 1xe1A1 GLU 75 HA -0.02 0.10 0.85 -0.75 4.29 4.46 1xe1A1 GLU 75 HB2 -0.03 0.12 -0.14 -0.04 2.09 2.01 1xe1A1 GLU 75 HB3 -0.04 0.05 0.04 -0.04 1.99 2.00 1xe1A1 GLU 75 HG2 -0.03 -0.04 0.01 -0.04 2.34 2.23 1xe1A1 GLU 75 HG3 -0.03 0.10 0.03 -0.04 2.34 2.39 1xe1A1 LYS 76 H -0.02 0.11 0.15 -0.55 8.42 8.10 1xe1A1 LYS 76 HA -0.03 0.20 0.71 -0.75 4.32 4.44 1xe1A1 LYS 76 HB2 -0.02 -0.03 0.13 -0.04 1.87 1.91 1xe1A1 LYS 76 HB3 -0.02 -0.03 0.17 -0.04 1.79 1.87 1xe1A1 LYS 76 HG2 -0.02 0.08 -0.14 -0.04 1.46 1.34 1xe1A1 LYS 76 HG3 -0.01 -0.02 0.08 -0.04 1.46 1.46 1xe1A1 LYS 76 HD2 -0.01 -0.03 0.02 -0.04 1.69 1.63 1xe1A1 LYS 76 HD3 -0.01 -0.03 -0.05 -0.04 1.68 1.55 1xe1A1 LYS 76 HE2 -0.00 0.03 -0.02 -0.04 2.99 2.96 1xe1A1 LYS 76 HE3 -0.00 0.00 0.02 -0.04 2.99 2.97 1xe1A1 VAL 77 H -0.05 0.70 0.43 -0.55 8.24 8.78 1xe1A1 VAL 77 HA -0.08 0.11 0.69 -0.75 4.13 4.11 1xe1A1 VAL 77 HB -0.23 -0.04 0.16 -0.04 2.12 1.97 1xe1A1 VAL 77 HG13 -0.11 0.03 -0.15 -0.04 0.97 0.69 1xe1A1 VAL 77 HG23 -0.12 -0.01 -0.27 -0.04 0.95 0.51 1xe1A1 GLU 78 H -0.06 0.14 0.18 -0.55 8.60 8.31 1xe1A1 GLU 78 HA 0.01 0.14 0.72 -0.75 4.29 4.40 1xe1A1 GLU 78 HB2 0.18 0.01 0.10 -0.04 2.09 2.33 1xe1A1 GLU 78 HB3 0.09 0.02 0.10 -0.04 1.99 2.15 1xe1A1 GLU 78 HG2 0.03 -0.02 0.00 -0.04 2.34 2.31 1xe1A1 GLU 78 HG3 0.06 0.02 0.02 -0.04 2.34 2.39 1xe1A1 PHE 79 H -0.21 0.13 0.10 -0.55 8.34 7.81 1xe1A1 PHE 79 HA -0.16 0.19 0.70 -0.75 4.62 4.60 1xe1A1 PHE 79 HB2 -0.15 0.28 0.14 -0.04 3.15 3.38 1xe1A1 PHE 79 HB3 -0.13 -0.05 -0.11 -0.04 3.06 2.73 1xe1A1 PHE 79 HD2 -0.05 0.03 -0.19 -0.04 7.28 7.02 1xe1A1 PHE 79 HE2 -0.02 -0.01 -0.08 -0.04 7.38 7.22 1xe1A1 PHE 79 HZ -0.02 -0.01 -0.05 -0.04 7.32 7.20 1xe1A1 ALA 80 H 0.05 0.87 0.30 -0.55 8.40 9.07 1xe1A1 ALA 80 HA -0.18 0.04 0.63 -0.75 4.34 4.08 1xe1A1 ALA 80 HB3 -0.07 -0.01 -0.13 -0.04 1.41 1.17 1xe1A1 ILE 81 H -0.02 0.12 0.15 -0.55 8.25 7.96 1xe1A1 ILE 81 HA 0.06 0.36 1.11 -0.75 4.18 4.95 1xe1A1 ILE 81 HB 0.06 -0.01 0.10 -0.04 1.89 2.01 1xe1A1 ILE 81 HG12 0.02 -0.09 -0.01 -0.04 1.49 1.37 1xe1A1 ILE 81 HG13 0.02 0.15 -0.25 -0.04 1.21 1.08 1xe1A1 ILE 81 HG23 0.23 -0.01 -0.23 -0.04 0.93 0.88 1xe1A1 ILE 81 HD13 0.06 -0.01 -0.04 -0.04 0.88 0.84 1xe1A1 ALA 82 H 0.03 0.33 0.07 -0.55 8.40 8.28 1xe1A1 ALA 82 HA 0.01 0.06 0.03 -0.75 4.34 3.69 1xe1A1 ALA 82 HB3 0.01 -0.02 -0.06 -0.04 1.41 1.30 1xe1A1 GLY 83 H -0.00 0.77 0.26 -0.55 8.43 8.91 1xe1A1 GLY 83 HA2 -0.00 -0.02 0.37 -0.51 4.01 3.84 1xe1A1 GLY 83 HA3 -0.00 0.10 0.69 -0.51 4.01 4.29 1xe1A1 ASP 84 H -0.01 0.55 -0.10 -0.55 8.40 8.29 1xe1A1 ASP 84 HA -0.03 0.04 0.65 -0.75 4.63 4.54 1xe1A1 ASP 84 HB2 -0.03 0.06 0.13 -0.04 2.71 2.83 1xe1A1 ASP 84 HB3 -0.05 -0.00 -0.11 -0.04 2.70 2.50 1xe1A1 ARG 85 H -0.02 0.16 0.25 -0.55 8.46 8.30 1xe1A1 ARG 85 HA -0.01 0.25 1.08 -0.75 4.34 4.90 1xe1A1 ARG 85 HB2 -0.01 0.02 0.09 -0.04 1.90 1.96 1xe1A1 ARG 85 HB3 -0.02 -0.06 0.22 -0.04 1.80 1.90 1xe1A1 ARG 85 HG2 -0.01 -0.05 -0.18 -0.04 1.67 1.38 1xe1A1 ARG 85 HG3 -0.01 0.09 -0.01 -0.04 1.67 1.70 1xe1A1 ARG 85 HD2 -0.01 0.01 -0.02 -0.04 3.22 3.16 1xe1A1 ARG 85 HD3 -0.01 -0.03 -0.00 -0.04 3.22 3.13 1xe1A1 ILE 86 H -0.02 0.75 0.42 -0.55 8.25 8.85 1xe1A1 ILE 86 HA -0.03 0.18 1.09 -0.75 4.18 4.67 1xe1A1 ILE 86 HB -0.03 0.10 -0.05 -0.04 1.89 1.87 1xe1A1 ILE 86 HG12 -0.02 0.03 -0.13 -0.04 1.49 1.33 1xe1A1 ILE 86 HG13 -0.01 -0.05 -0.31 -0.04 1.21 0.79 1xe1A1 ILE 86 HG23 -0.05 -0.03 -0.43 -0.04 0.93 0.38 1xe1A1 ILE 86 HD13 -0.02 -0.01 -0.28 -0.04 0.88 0.53 1xe1A1 GLY 87 H -0.02 0.46 0.35 -0.55 8.43 8.68 1xe1A1 GLY 87 HA2 -0.01 0.36 0.97 -0.51 4.01 4.82 1xe1A1 GLY 87 HA3 -0.01 -0.05 0.37 -0.51 4.01 3.81 1xe1A1 ILE 88 H -0.00 0.63 0.29 -0.55 8.25 8.62 1xe1A1 ILE 88 HA -0.01 0.31 1.00 -0.75 4.18 4.72 1xe1A1 ILE 88 HB 0.00 -0.08 0.02 -0.04 1.89 1.79 1xe1A1 ILE 88 HG12 -0.01 0.04 -0.24 -0.04 1.49 1.24 1xe1A1 ILE 88 HG13 -0.01 -0.11 -0.69 -0.04 1.21 0.36 1xe1A1 ILE 88 HG23 0.01 0.01 -0.21 -0.04 0.93 0.70 1xe1A1 ILE 88 HD13 0.00 -0.01 -0.27 -0.04 0.88 0.56 1xe1A1 SER 89 H -0.00 0.43 0.27 -0.55 8.46 8.61 1xe1A1 SER 89 HA 0.01 0.31 1.08 -0.75 4.49 5.13 1xe1A1 SER 89 HB2 0.01 -0.13 0.09 -0.04 3.95 3.87 1xe1A1 SER 89 HB3 0.01 0.10 0.07 -0.04 3.93 4.07 1xe1A1 ILE 90 H 0.01 0.45 0.26 -0.55 8.25 8.42 1xe1A1 ILE 90 HA 0.02 0.29 0.99 -0.75 4.18 4.73 1xe1A1 ILE 90 HB 0.02 -0.02 0.06 -0.04 1.89 1.91 1xe1A1 ILE 90 HG12 0.03 0.04 -0.28 -0.04 1.49 1.23 1xe1A1 ILE 90 HG13 0.02 -0.06 -0.41 -0.04 1.21 0.71 1xe1A1 ILE 90 HG23 0.03 0.01 -0.18 -0.04 0.93 0.75 1xe1A1 ILE 90 HD13 0.03 -0.01 -0.19 -0.04 0.88 0.67 1xe1A1 GLU 91 H 0.03 0.63 0.42 -0.55 8.60 9.12 1xe1A1 GLU 91 HA 0.01 0.12 0.92 -0.75 4.29 4.59 1xe1A1 GLU 91 HB2 0.02 0.01 0.06 -0.04 2.09 2.14 1xe1A1 GLU 91 HB3 0.02 -0.04 0.20 -0.04 1.99 2.13 1xe1A1 GLU 91 HG2 0.02 0.01 -0.00 -0.04 2.34 2.33 1xe1A1 GLU 91 HG3 0.01 0.01 -0.09 -0.04 2.34 2.24 1xe1A1 GLY 92 H 0.01 0.12 0.10 -0.55 8.43 8.11 1xe1A1 GLY 92 HA2 0.01 -0.01 0.39 -0.51 4.01 3.89 1xe1A1 GLY 92 HA3 0.01 0.30 0.79 -0.51 4.01 4.60 1xe1A1 LYS 93 H 0.01 0.18 0.11 -0.55 8.42 8.16 1xe1A1 LYS 93 HA 0.01 0.09 0.70 -0.75 4.32 4.36 1xe1A1 LYS 93 HB2 0.01 0.03 0.16 -0.04 1.87 2.02 1xe1A1 LYS 93 HB3 0.01 -0.04 -0.03 -0.04 1.79 1.69 1xe1A1 LYS 93 HG2 0.01 -0.00 0.01 -0.04 1.46 1.43 1xe1A1 LYS 93 HG3 0.01 0.03 -0.05 -0.04 1.46 1.41 1xe1A1 LYS 93 HD2 0.00 0.00 0.02 -0.04 1.69 1.68 1xe1A1 LYS 93 HD3 0.00 0.01 0.02 -0.04 1.68 1.67 1xe1A1 LYS 93 HE2 0.00 -0.02 -0.01 -0.04 2.99 2.92 1xe1A1 LYS 93 HE3 0.00 0.05 0.00 -0.04 2.99 3.00 1xe1A1 ILE 94 H 0.01 0.18 0.07 -0.55 8.25 7.96 1xe1A1 ILE 94 HA 0.01 0.15 0.63 -0.75 4.18 4.22 1xe1A1 ILE 94 HB 0.02 -0.04 0.02 -0.04 1.89 1.86 1xe1A1 ILE 94 HG12 0.02 0.04 -0.08 -0.04 1.49 1.42 1xe1A1 ILE 94 HG13 0.02 0.13 -0.15 -0.04 1.21 1.17 1xe1A1 ILE 94 HG23 0.02 0.02 -0.50 -0.04 0.93 0.44 1xe1A1 ILE 94 HD13 0.02 -0.01 -0.16 -0.04 0.88 0.69 1xe1A1 GLY 95 H 0.01 0.02 -0.09 -0.55 8.43 7.82 1xe1A1 GLY 95 HA2 0.01 0.06 0.23 -0.51 4.01 3.80 1xe1A1 GLY 95 HA3 0.01 0.10 0.68 -0.51 4.01 4.29 1xe1A1 LYS 96 H 0.01 0.15 0.09 -0.55 8.42 8.11 1xe1A1 LYS 96 HA 0.01 0.05 0.39 -0.75 4.32 4.02 1xe1A1 VAL 97 H 0.01 0.18 0.21 -0.55 8.24 8.09 1xe1A1 VAL 97 HA 0.01 0.15 0.79 -0.75 4.13 4.33 1xe1A1 VAL 97 HB 0.01 -0.04 0.01 -0.04 2.12 2.05 1xe1A1 VAL 97 HG13 0.01 -0.00 -0.18 -0.04 0.97 0.76 1xe1A1 VAL 97 HG23 0.02 0.05 -0.17 -0.04 0.95 0.80 1xe1A1 LYS 98 H 0.01 0.23 0.12 -0.55 8.42 8.22 1xe1A1 LYS 98 HA 0.01 0.14 0.83 -0.75 4.32 4.54 1xe1A1 LYS 98 HB2 0.01 -0.00 -0.03 -0.04 1.87 1.81 1xe1A1 LYS 98 HB3 0.00 0.08 0.01 -0.04 1.79 1.85 1xe1A1 LYS 98 HG2 0.01 -0.04 -0.62 -0.04 1.46 0.76 1xe1A1 LYS 98 HG3 0.01 0.03 -0.14 -0.04 1.46 1.32 1xe1A1 LYS 98 HD2 0.00 -0.00 -0.06 -0.04 1.69 1.59 1xe1A1 LYS 98 HD3 0.00 0.02 -0.01 -0.04 1.68 1.65 1xe1A1 LYS 98 HE2 0.00 -0.01 -0.03 -0.04 2.99 2.91 1xe1A1 LYS 98 HE3 0.00 0.05 -0.04 -0.04 2.99 2.96 1xe1A1 LYS 99 H 0.00 0.10 0.06 -0.55 8.42 8.03 1xe1A1 LYS 99 HA 0.00 0.06 0.22 -0.75 4.32 3.85 1xe1A1 LYS 99 HB2 0.00 0.01 0.06 -0.04 1.87 1.91 1xe1A1 LYS 99 HB3 0.00 -0.07 0.13 -0.04 1.79 1.81 1xe1A1 LYS 99 HG2 0.00 -0.05 -0.18 -0.04 1.46 1.20 1xe1A1 LYS 99 HG3 0.00 0.11 0.09 -0.04 1.46 1.62 1xe1A1 LYS 99 HD2 0.00 0.01 0.12 -0.04 1.69 1.78 1xe1A1 LYS 99 HD3 0.00 -0.08 0.03 -0.04 1.68 1.59 1xe1A1 LYS 99 HE2 0.00 -0.07 0.03 -0.04 2.99 2.91 1xe1A1 LYS 99 HE3 0.00 -0.03 0.04 -0.04 2.99 2.96 1xe1A1 GLY 100 H 0.00 0.79 0.33 -0.55 8.43 9.01 1xe1A1 GLY 100 HA2 0.00 -0.02 0.38 -0.51 4.01 3.86 1xe1A1 GLY 100 HA3 0.00 0.11 0.68 -0.51 4.01 4.29 1xe1A1 ASP 101 H 0.01 0.51 -0.22 -0.55 8.40 8.15 1xe1A1 ASP 101 HA 0.01 0.06 0.62 -0.75 4.63 4.57 1xe1A1 ASP 101 HB2 0.01 -0.00 0.10 -0.04 2.71 2.78 1xe1A1 ASP 101 HB3 0.01 0.04 -0.05 -0.04 2.70 2.66 1xe1A1 VAL 102 H 0.01 0.20 0.16 -0.55 8.24 8.06 1xe1A1 VAL 102 HA 0.01 0.26 0.93 -0.75 4.13 4.58 1xe1A1 VAL 102 HB 0.01 -0.02 0.15 -0.04 2.12 2.22 1xe1A1 VAL 102 HG13 0.00 -0.02 -0.24 -0.04 0.97 0.67 1xe1A1 VAL 102 HG23 0.01 0.02 -0.08 -0.04 0.95 0.85 1xe1A1 LEU 103 H 0.02 0.64 0.20 -0.55 8.37 8.68 1xe1A1 LEU 103 HA 0.04 0.19 0.81 -0.75 4.35 4.63 1xe1A1 LEU 103 HB2 0.03 -0.07 0.05 -0.04 1.64 1.60 1xe1A1 LEU 103 HB3 0.04 0.07 -0.10 -0.04 1.64 1.61 1xe1A1 LEU 103 HG 0.02 -0.04 -0.19 -0.04 1.64 1.39 1xe1A1 LEU 103 HD13 0.02 -0.02 -0.16 -0.04 0.93 0.73 1xe1A1 LEU 103 HD23 0.03 0.03 -0.10 -0.04 0.89 0.81 1xe1A1 GLU 104 H 0.06 0.27 0.23 -0.55 8.60 8.61 1xe1A1 GLU 104 HA -0.04 0.14 0.93 -0.75 4.29 4.57 1xe1A1 GLU 104 HB2 0.18 0.01 0.18 -0.04 2.09 2.42 1xe1A1 GLU 104 HB3 -0.15 0.00 0.04 -0.04 1.99 1.84 1xe1A1 GLU 104 HG2 -0.02 -0.01 0.01 -0.04 2.34 2.28 1xe1A1 GLU 104 HG3 0.03 0.03 0.01 -0.04 2.34 2.37 1xe1A1 ILE 105 H -0.13 0.66 0.38 -0.55 8.25 8.61 1xe1A1 ILE 105 HA 0.13 0.40 1.05 -0.75 4.18 5.01 1xe1A1 ILE 105 HB 0.05 -0.01 -0.05 -0.04 1.89 1.84 1xe1A1 ILE 105 HG12 0.09 -0.00 -0.27 -0.04 1.49 1.27 1xe1A1 ILE 105 HG13 0.08 0.07 -0.52 -0.04 1.21 0.80 1xe1A1 ILE 105 HG23 0.25 -0.01 -0.25 -0.04 0.93 0.88 1xe1A1 ILE 105 HD13 0.04 0.01 -0.30 -0.04 0.88 0.59 1xe1A1 TYR 106 H 0.22 0.79 0.37 -0.55 8.29 9.12 1xe1A1 TYR 106 HA -0.06 -0.06 0.97 -0.75 4.56 4.65 1xe1A1 TYR 106 HB2 -0.03 0.01 0.09 -0.04 3.06 3.09 1xe1A1 TYR 106 HB3 -0.08 0.14 -0.02 -0.04 2.98 2.97 1xe1A1 TYR 106 HD2 -0.02 0.06 -0.25 -0.04 7.15 6.90 1xe1A1 TYR 106 HE2 -0.00 0.05 -0.41 -0.04 6.85 6.45 1xe1A1 GLN 107 H -0.23 0.15 0.25 -0.55 8.47 8.10 1xe1A1 GLN 107 HA -1.94 0.08 0.50 -0.75 4.36 2.25 1xe1A1 GLN 107 HB2 -0.46 0.03 0.17 -0.04 2.15 1.85 1xe1A1 GLN 107 HB3 -0.24 -0.04 0.21 -0.04 2.02 1.91 1xe1A1 GLN 107 HG2 -0.22 -0.00 -0.17 -0.04 2.40 1.97 1xe1A1 GLN 107 HG3 -0.41 0.04 0.02 -0.04 2.39 2.00 1xe1A1 GLN 107 HE21 -0.04 0.00 0.00 -0.04 6.97 6.89 1xe1A1 GLN 107 HE22 -0.07 -0.01 -0.03 -0.04 7.69 7.54 1xe1A1 THR 108 H -0.10 0.14 -0.08 -0.55 8.28 7.70 1xe1A1 THR 108 HA -0.07 0.36 0.43 -0.75 4.39 4.35 1xe1A1 THR 108 HB -0.04 0.04 0.09 -0.04 4.32 4.36 1xe1A1 THR 108 HG23 -0.07 0.03 -0.13 -0.04 1.22 1.00