============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. TYR 23 0.840 76.008 3.236 -13.214 -99.200 -91.000 HIS 37 0.900 83.904 12.494 -0.060 -99.200 -91.000 PHE 38 1.000 84.585 6.043 -5.657 -99.200 -91.000 HIS 45 0.900 78.828 -10.320 -3.905 -99.200 -91.000 TYR 53 0.840 89.474 3.711 -2.325 -99.200 -91.000 PHE 66 1.000 88.867 -1.357 1.312 -99.200 -91.000 PHE 68 1.000 80.197 -0.926 2.797 -99.200 -91.000 HIS 77 0.900 79.151 -7.951 3.632 -99.200 -91.000 TYR 93 0.840 89.805 2.133 10.864 -99.200 -91.000 HIS 100 0.900 111.936 2.646 2.654 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1a5rA9 GLY -1 HA2 0.00 0.08 0.20 -0.51 4.01 3.78 1a5rA9 GLY -1 HA3 0.00 -0.04 0.18 -0.51 4.01 3.64 1a5rA9 SER 0 H 0.00 0.11 0.10 -0.55 8.46 8.12 1a5rA9 SER 0 HA 0.00 0.12 0.39 -0.75 4.49 4.24 1a5rA9 SER 0 HB2 0.00 0.00 0.05 -0.04 3.95 3.97 1a5rA9 SER 0 HB3 0.00 -0.03 0.11 -0.04 3.93 3.97 1a5rA9 MET 1 H 0.00 0.10 -0.30 -0.55 8.47 7.73 1a5rA9 MET 1 HA 0.00 -0.00 0.34 -0.75 4.52 4.11 1a5rA9 MET 1 HB2 0.00 0.06 0.03 -0.04 2.15 2.20 1a5rA9 MET 1 HB3 0.00 -0.03 0.02 -0.04 2.03 1.99 1a5rA9 MET 1 HG2 0.00 -0.03 0.04 -0.04 2.63 2.60 1a5rA9 MET 1 HG3 0.00 0.00 0.02 -0.04 2.56 2.54 1a5rA9 MET 1 HE3 0.00 -0.00 -0.00 -0.04 2.10 2.05 1a5rA9 SER 2 H 0.00 0.26 -0.36 -0.55 8.46 7.81 1a5rA9 SER 2 HA 0.00 0.09 0.84 -0.75 4.49 4.66 1a5rA9 SER 2 HB2 0.00 0.20 0.12 -0.04 3.95 4.23 1a5rA9 SER 2 HB3 0.00 -0.07 0.11 -0.04 3.93 3.93 1a5rA9 ASP 3 H 0.00 0.10 0.13 -0.55 8.40 8.08 1a5rA9 ASP 3 HA 0.00 0.19 0.56 -0.75 4.63 4.63 1a5rA9 ASP 3 HB2 0.00 -0.02 0.16 -0.04 2.71 2.81 1a5rA9 ASP 3 HB3 0.00 0.03 0.09 -0.04 2.70 2.78 1a5rA9 GLN 4 H 0.00 0.14 -0.51 -0.55 8.47 7.55 1a5rA9 GLN 4 HA 0.00 0.14 0.77 -0.75 4.36 4.51 1a5rA9 GLN 4 HB2 0.00 -0.12 0.06 -0.04 2.15 2.05 1a5rA9 GLN 4 HB3 0.00 0.03 -0.22 -0.04 2.02 1.79 1a5rA9 GLN 4 HG2 0.00 -0.12 -0.03 -0.04 2.40 2.22 1a5rA9 GLN 4 HG3 0.00 0.34 -0.25 -0.04 2.39 2.44 1a5rA9 GLN 4 HE21 0.00 0.02 -0.10 -0.04 6.97 6.85 1a5rA9 GLN 4 HE22 0.00 -0.04 -0.13 -0.04 7.69 7.49 1a5rA9 GLU 5 H 0.00 0.09 0.13 -0.55 8.60 8.27 1a5rA9 GLU 5 HA 0.00 0.11 0.41 -0.75 4.29 4.06 1a5rA9 GLU 5 HB2 0.00 -0.08 0.13 -0.04 2.09 2.10 1a5rA9 GLU 5 HB3 0.00 0.01 0.04 -0.04 1.99 2.00 1a5rA9 GLU 5 HG2 0.00 -0.03 0.09 -0.04 2.34 2.36 1a5rA9 GLU 5 HG3 0.00 -0.00 0.04 -0.04 2.34 2.34 1a5rA9 ALA 6 H 0.00 -0.07 -0.14 -0.55 8.40 7.64 1a5rA9 ALA 6 HA 0.00 0.06 0.42 -0.75 4.34 4.07 1a5rA9 ALA 6 HB3 0.00 -0.01 0.04 -0.04 1.41 1.40 1a5rA9 LYS 7 H 0.00 0.14 0.19 -0.55 8.42 8.19 1a5rA9 LYS 7 HA 0.00 0.22 0.75 -0.75 4.32 4.54 1a5rA9 LYS 7 HB2 0.00 0.02 -0.01 -0.04 1.87 1.84 1a5rA9 LYS 7 HB3 0.00 0.16 -0.21 -0.04 1.79 1.70 1a5rA9 LYS 7 HG2 0.00 -0.12 0.10 -0.04 1.46 1.40 1a5rA9 LYS 7 HG3 0.00 -0.01 -0.28 -0.04 1.46 1.13 1a5rA9 LYS 7 HD2 0.00 0.09 -0.04 -0.04 1.69 1.70 1a5rA9 LYS 7 HD3 0.00 -0.03 -0.03 -0.04 1.68 1.58 1a5rA9 LYS 7 HE2 0.00 -0.02 -0.07 -0.04 2.99 2.86 1a5rA9 LYS 7 HE3 0.00 0.05 -0.05 -0.04 2.99 2.95 1a5rA9 PRO 8 HA 0.00 0.04 0.40 -0.51 4.44 4.38 1a5rA9 PRO 8 HB2 0.00 -0.04 0.24 -0.04 2.28 2.44 1a5rA9 PRO 8 HB3 0.00 0.06 0.14 -0.04 2.02 2.17 1a5rA9 PRO 8 HG2 0.00 0.06 0.10 -0.04 2.03 2.15 1a5rA9 PRO 8 HG3 0.00 0.07 0.09 -0.04 2.03 2.15 1a5rA9 PRO 8 HD2 0.00 0.16 0.16 -0.04 3.68 3.96 1a5rA9 PRO 8 HD3 0.00 0.18 0.16 -0.04 3.65 3.95 1a5rA9 SER 9 H 0.00 0.41 0.47 -0.55 8.46 8.80 1a5rA9 SER 9 HA 0.00 0.05 0.34 -0.75 4.49 4.12 1a5rA9 SER 9 HB2 0.00 0.05 0.07 -0.04 3.95 4.03 1a5rA9 SER 9 HB3 0.00 0.05 0.18 -0.04 3.93 4.12 1a5rA9 THR 10 H 0.00 -0.03 -0.33 -0.55 8.28 7.37 1a5rA9 THR 10 HA 0.00 0.09 0.29 -0.75 4.39 4.02 1a5rA9 THR 10 HB 0.00 -0.06 0.01 -0.04 4.32 4.23 1a5rA9 THR 10 HG23 0.00 0.01 -0.06 -0.04 1.22 1.13 1a5rA9 GLU 11 H 0.00 0.11 -0.28 -0.55 8.60 7.88 1a5rA9 GLU 11 HA 0.01 0.02 0.34 -0.75 4.29 3.90 1a5rA9 GLU 11 HB2 0.00 -0.07 0.11 -0.04 2.09 2.09 1a5rA9 GLU 11 HB3 0.01 0.11 0.10 -0.04 1.99 2.16 1a5rA9 GLU 11 HG2 0.01 -0.00 -0.18 -0.04 2.34 2.13 1a5rA9 GLU 11 HG3 0.01 -0.02 0.04 -0.04 2.34 2.33 1a5rA9 ASP 12 H 0.00 0.15 -0.30 -0.55 8.40 7.71 1a5rA9 ASP 12 HA 0.01 -0.02 0.51 -0.75 4.63 4.37 1a5rA9 ASP 12 HB2 0.01 -0.04 0.05 -0.04 2.71 2.68 1a5rA9 ASP 12 HB3 0.00 0.09 0.12 -0.04 2.70 2.87 1a5rA9 LEU 13 H 0.01 0.11 0.18 -0.55 8.37 8.12 1a5rA9 LEU 13 HA -0.00 -0.01 0.33 -0.75 4.35 3.91 1a5rA9 LEU 13 HB2 -0.00 0.30 -0.15 -0.04 1.64 1.74 1a5rA9 LEU 13 HB3 -0.01 -0.07 0.21 -0.04 1.64 1.73 1a5rA9 LEU 13 HG 0.00 -0.08 -0.14 -0.04 1.64 1.38 1a5rA9 LEU 13 HD13 -0.00 -0.01 -0.03 -0.04 0.93 0.85 1a5rA9 LEU 13 HD23 -0.00 0.00 0.05 -0.04 0.89 0.90 1a5rA9 GLY 14 H 0.00 0.17 -0.29 -0.55 8.43 7.77 1a5rA9 GLY 14 HA2 -0.00 0.09 0.89 -0.51 4.01 4.48 1a5rA9 GLY 14 HA3 0.00 0.24 0.30 -0.51 4.01 4.04 1a5rA9 ASP 15 H -0.01 0.25 -0.08 -0.55 8.40 8.01 1a5rA9 ASP 15 HA -0.00 0.06 0.36 -0.75 4.63 4.30 1a5rA9 ASP 15 HB2 -0.02 0.01 0.08 -0.04 2.71 2.75 1a5rA9 ASP 15 HB3 -0.01 -0.05 0.14 -0.04 2.70 2.74 1a5rA9 LYS 16 H -0.00 0.07 -0.12 -0.55 8.42 7.81 1a5rA9 LYS 16 HA 0.00 -0.03 0.24 -0.75 4.32 3.77 1a5rA9 LYS 16 HB2 0.01 0.31 -0.07 -0.04 1.87 2.07 1a5rA9 LYS 16 HB3 0.01 -0.08 0.14 -0.04 1.79 1.82 1a5rA9 LYS 16 HG2 0.00 -0.07 -0.09 -0.04 1.46 1.26 1a5rA9 LYS 16 HG3 0.00 0.10 -0.64 -0.04 1.46 0.88 1a5rA9 LYS 16 HD2 0.01 -0.08 -0.04 -0.04 1.69 1.53 1a5rA9 LYS 16 HD3 0.00 -0.01 -0.08 -0.04 1.68 1.56 1a5rA9 LYS 16 HE2 0.01 0.25 -0.10 -0.04 2.99 3.11 1a5rA9 LYS 16 HE3 0.01 -0.04 -0.05 -0.04 2.99 2.87 1a5rA9 LYS 17 H 0.00 0.07 -0.47 -0.55 8.42 7.47 1a5rA9 LYS 17 HA 0.02 0.10 0.83 -0.75 4.32 4.51 1a5rA9 LYS 17 HB2 0.02 0.17 -0.24 -0.04 1.87 1.78 1a5rA9 LYS 17 HB3 0.01 0.09 -0.05 -0.04 1.79 1.81 1a5rA9 LYS 17 HG2 0.05 -0.29 -0.09 -0.04 1.46 1.09 1a5rA9 LYS 17 HG3 0.04 0.00 0.07 -0.04 1.46 1.53 1a5rA9 LYS 17 HD2 0.07 -0.00 -0.14 -0.04 1.69 1.58 1a5rA9 LYS 17 HD3 0.11 -0.10 -0.04 -0.04 1.68 1.61 1a5rA9 LYS 17 HE2 0.04 -0.05 0.01 -0.04 2.99 2.94 1a5rA9 LYS 17 HE3 0.03 0.10 -0.02 -0.04 2.99 3.06 1a5rA9 GLU 18 H 0.02 0.12 0.12 -0.55 8.60 8.32 1a5rA9 GLU 18 HA 0.01 0.05 0.40 -0.75 4.29 4.00 1a5rA9 GLU 18 HB2 0.02 0.01 0.13 -0.04 2.09 2.20 1a5rA9 GLU 18 HB3 0.03 -0.06 0.13 -0.04 1.99 2.05 1a5rA9 GLU 18 HG2 0.02 0.02 -0.18 -0.04 2.34 2.16 1a5rA9 GLU 18 HG3 0.01 0.01 0.05 -0.04 2.34 2.36 1a5rA9 GLY 19 H 0.06 -0.04 -0.14 -0.55 8.43 7.77 1a5rA9 GLY 19 HA2 0.02 0.15 0.57 -0.51 4.01 4.24 1a5rA9 GLY 19 HA3 0.19 -0.04 0.28 -0.51 4.01 3.93 1a5rA9 GLU 20 H -0.58 0.08 -0.00 -0.55 8.60 7.56 1a5rA9 GLU 20 HA -0.12 0.29 0.77 -0.75 4.29 4.47 1a5rA9 GLU 20 HB2 -0.18 0.02 0.11 -0.04 2.09 2.00 1a5rA9 GLU 20 HB3 -0.17 0.09 -0.15 -0.04 1.99 1.72 1a5rA9 GLU 20 HG2 -0.62 -0.00 -0.02 -0.04 2.34 1.65 1a5rA9 GLU 20 HG3 -0.26 -0.08 -0.03 -0.04 2.34 1.93 1a5rA9 TYR 21 H 0.06 0.11 -0.11 -0.55 8.29 7.80 1a5rA9 TYR 21 HA -0.04 0.39 0.97 -0.75 4.56 5.12 1a5rA9 TYR 21 HB2 -0.02 -0.03 0.07 -0.04 3.06 3.04 1a5rA9 TYR 21 HB3 -0.04 0.06 -0.06 -0.04 2.98 2.90 1a5rA9 TYR 21 HD2 -0.04 0.04 -0.15 -0.04 7.15 6.96 1a5rA9 TYR 21 HE2 -0.03 0.00 -0.05 -0.04 6.85 6.73 1a5rA9 ILE 22 H 0.04 0.50 0.28 -0.55 8.25 8.52 1a5rA9 ILE 22 HA 0.04 0.27 0.82 -0.75 4.18 4.56 1a5rA9 ILE 22 HB 0.03 -0.20 -0.96 -0.04 1.89 0.72 1a5rA9 ILE 22 HG12 0.00 -0.21 -0.25 -0.04 1.49 0.99 1a5rA9 ILE 22 HG13 0.03 -0.00 -0.70 -0.04 1.21 0.51 1a5rA9 ILE 22 HG23 -0.02 0.02 -0.35 -0.04 0.93 0.55 1a5rA9 ILE 22 HD13 0.02 0.03 -0.26 -0.04 0.88 0.62 1a5rA9 LYS 23 H 0.04 0.78 -0.05 -0.55 8.42 8.64 1a5rA9 LYS 23 HA 0.07 0.12 0.81 -0.75 4.32 4.56 1a5rA9 LYS 23 HB2 0.06 -0.03 0.06 -0.04 1.87 1.91 1a5rA9 LYS 23 HB3 0.06 0.10 0.39 -0.04 1.79 2.29 1a5rA9 LYS 23 HG2 0.12 -0.02 -0.22 -0.04 1.46 1.30 1a5rA9 LYS 23 HG3 0.11 -0.03 -0.16 -0.04 1.46 1.34 1a5rA9 LYS 23 HD2 0.05 -0.01 0.02 -0.04 1.69 1.70 1a5rA9 LYS 23 HD3 0.06 -0.03 -0.07 -0.04 1.68 1.61 1a5rA9 LYS 23 HE2 0.05 -0.02 -0.06 -0.04 2.99 2.91 1a5rA9 LYS 23 HE3 0.04 0.05 -0.00 -0.04 2.99 3.04 1a5rA9 LEU 24 H 0.12 0.50 0.40 -0.55 8.37 8.85 1a5rA9 LEU 24 HA 0.07 0.15 1.03 -0.75 4.35 4.85 1a5rA9 LEU 24 HB2 0.07 -0.04 -0.23 -0.04 1.64 1.39 1a5rA9 LEU 24 HB3 0.16 -0.01 -0.00 -0.04 1.64 1.74 1a5rA9 LEU 24 HG -0.03 0.03 -0.29 -0.04 1.64 1.31 1a5rA9 LEU 24 HD13 0.07 -0.02 -0.18 -0.04 0.93 0.75 1a5rA9 LEU 24 HD23 0.14 0.00 -0.52 -0.04 0.89 0.48 1a5rA9 LYS 25 H 0.03 0.60 0.33 -0.55 8.42 8.84 1a5rA9 LYS 25 HA -0.07 0.29 1.19 -0.75 4.32 4.97 1a5rA9 LYS 25 HB2 -0.27 0.04 0.07 -0.04 1.87 1.67 1a5rA9 LYS 25 HB3 0.24 -0.09 0.00 -0.04 1.79 1.90 1a5rA9 LYS 25 HG2 0.06 0.17 0.33 -0.04 1.46 1.98 1a5rA9 LYS 25 HG3 0.01 -0.06 0.16 -0.04 1.46 1.53 1a5rA9 LYS 25 HD2 0.39 -0.01 -0.03 -0.04 1.69 2.00 1a5rA9 LYS 25 HD3 0.21 -0.01 -0.01 -0.04 1.68 1.83 1a5rA9 LYS 25 HE2 0.06 -0.03 -0.00 -0.04 2.99 2.98 1a5rA9 LYS 25 HE3 0.06 -0.01 -0.02 -0.04 2.99 2.98 1a5rA9 VAL 26 H -0.24 0.35 0.33 -0.55 8.24 8.13 1a5rA9 VAL 26 HA -0.15 0.28 1.20 -0.75 4.13 4.71 1a5rA9 VAL 26 HB -0.18 0.06 -0.01 -0.04 2.12 1.95 1a5rA9 VAL 26 HG13 -0.18 -0.01 -0.33 -0.04 0.97 0.41 1a5rA9 VAL 26 HG23 -0.47 -0.02 -0.02 -0.04 0.95 0.40 1a5rA9 ILE 27 H -0.13 0.44 0.44 -0.55 8.25 8.45 1a5rA9 ILE 27 HA -0.09 0.32 1.10 -0.75 4.18 4.75 1a5rA9 ILE 27 HB -0.06 0.06 0.12 -0.04 1.89 1.97 1a5rA9 ILE 27 HG12 -0.09 0.02 0.09 -0.04 1.49 1.47 1a5rA9 ILE 27 HG13 -0.11 -0.08 0.09 -0.04 1.21 1.06 1a5rA9 ILE 27 HG23 -0.10 -0.04 -0.22 -0.04 0.93 0.54 1a5rA9 ILE 27 HD13 -0.03 0.00 -0.05 -0.04 0.88 0.76 1a5rA9 GLY 28 H -0.06 0.53 0.38 -0.55 8.43 8.73 1a5rA9 GLY 28 HA2 -0.19 0.33 1.16 -0.51 4.01 4.80 1a5rA9 GLY 28 HA3 -0.09 -0.00 0.41 -0.51 4.01 3.82 1a5rA9 GLN 29 H -0.11 0.39 0.34 -0.55 8.47 8.55 1a5rA9 GLN 29 HA -0.01 0.07 0.42 -0.75 4.36 4.08 1a5rA9 GLN 29 HB2 0.07 0.01 0.22 -0.04 2.15 2.40 1a5rA9 GLN 29 HB3 0.03 0.02 0.17 -0.04 2.02 2.20 1a5rA9 GLN 29 HG2 0.05 0.07 0.05 -0.04 2.40 2.52 1a5rA9 GLN 29 HG3 0.02 -0.00 0.21 -0.04 2.39 2.58 1a5rA9 GLN 29 HE21 0.05 -0.01 0.03 -0.04 6.97 7.00 1a5rA9 GLN 29 HE22 0.04 0.03 0.04 -0.04 7.69 7.76 1a5rA9 ASP 30 H -0.03 -0.04 -0.83 -0.55 8.40 6.95 1a5rA9 ASP 30 HA -0.01 0.14 0.47 -0.75 4.63 4.48 1a5rA9 ASP 30 HB2 -0.01 0.07 0.11 -0.04 2.71 2.84 1a5rA9 ASP 30 HB3 -0.02 -0.01 -0.04 -0.04 2.70 2.59 1a5rA9 SER 31 H -0.02 0.19 -0.69 -0.55 8.46 7.40 1a5rA9 SER 31 HA -0.01 -0.02 0.28 -0.75 4.49 3.99 1a5rA9 SER 31 HB2 -0.01 0.30 0.14 -0.04 3.95 4.34 1a5rA9 SER 31 HB3 -0.01 -0.07 0.19 -0.04 3.93 4.00 1a5rA9 SER 32 H -0.03 0.24 -0.02 -0.55 8.46 8.11 1a5rA9 SER 32 HA -0.02 0.22 0.87 -0.75 4.49 4.80 1a5rA9 SER 32 HB2 -0.01 0.05 -0.02 -0.04 3.95 3.93 1a5rA9 SER 32 HB3 -0.02 0.09 -0.17 -0.04 3.93 3.79 1a5rA9 GLU 33 H -0.04 0.26 0.15 -0.55 8.60 8.43 1a5rA9 GLU 33 HA -0.12 0.18 0.91 -0.75 4.29 4.50 1a5rA9 GLU 33 HB2 -0.00 0.01 -0.24 -0.04 2.09 1.82 1a5rA9 GLU 33 HB3 0.02 0.00 0.07 -0.04 1.99 2.03 1a5rA9 GLU 33 HG2 0.09 -0.03 -0.24 -0.04 2.34 2.12 1a5rA9 GLU 33 HG3 -0.21 0.02 -0.10 -0.04 2.34 2.01 1a5rA9 ILE 34 H -0.30 0.54 0.22 -0.55 8.25 8.16 1a5rA9 ILE 34 HA -0.21 0.17 0.97 -0.75 4.18 4.35 1a5rA9 ILE 34 HB -0.18 -0.11 0.22 -0.04 1.89 1.78 1a5rA9 ILE 34 HG12 0.03 0.00 -0.24 -0.04 1.49 1.24 1a5rA9 ILE 34 HG13 0.05 0.01 -0.08 -0.04 1.21 1.15 1a5rA9 ILE 34 HG23 -0.65 0.01 -0.08 -0.04 0.93 0.17 1a5rA9 ILE 34 HD13 -0.15 0.01 -0.11 -0.04 0.88 0.59 1a5rA9 HIS 35 H -0.07 0.23 0.10 -0.55 8.41 8.13 1a5rA9 HIS 35 HA 0.01 0.16 0.98 -0.75 4.63 5.03 1a5rA9 HIS 35 HB2 0.00 -0.00 0.15 -0.04 3.26 3.38 1a5rA9 HIS 35 HB3 0.03 0.03 0.00 -0.04 3.20 3.22 1a5rA9 HIS 35 HD2 -0.02 0.04 -0.17 -0.04 6.97 6.77 1a5rA9 HIS 35 HE1 -0.02 0.01 -0.11 -0.04 7.75 7.59 1a5rA9 PHE 36 H 0.49 0.53 0.17 -0.55 8.34 8.98 1a5rA9 PHE 36 HA 0.06 0.09 0.55 -0.75 4.62 4.56 1a5rA9 PHE 36 HB2 0.05 -0.03 0.14 -0.04 3.15 3.27 1a5rA9 PHE 36 HB3 0.06 0.09 -0.35 -0.04 3.06 2.82 1a5rA9 PHE 36 HD2 0.05 0.11 0.07 -0.04 7.28 7.47 1a5rA9 PHE 36 HE2 0.08 -0.02 -0.11 -0.04 7.38 7.29 1a5rA9 PHE 36 HZ 0.21 0.02 -0.09 -0.04 7.32 7.41 1a5rA9 LYS 37 H 0.01 0.17 0.20 -0.55 8.42 8.24 1a5rA9 LYS 37 HA -0.04 0.12 1.33 -0.75 4.32 4.97 1a5rA9 LYS 37 HB2 -0.01 -0.08 0.03 -0.04 1.87 1.77 1a5rA9 LYS 37 HB3 0.03 0.14 -0.21 -0.04 1.79 1.71 1a5rA9 LYS 37 HG2 0.08 -0.00 -0.37 -0.04 1.46 1.12 1a5rA9 LYS 37 HG3 0.06 -0.07 -0.14 -0.04 1.46 1.27 1a5rA9 LYS 37 HD2 0.05 0.04 -0.27 -0.04 1.69 1.47 1a5rA9 LYS 37 HD3 0.04 -0.01 -0.11 -0.04 1.68 1.55 1a5rA9 LYS 37 HE2 -0.00 -0.04 -0.09 -0.04 2.99 2.81 1a5rA9 LYS 37 HE3 0.04 0.04 -0.22 -0.04 2.99 2.81 1a5rA9 VAL 38 H -0.09 0.33 0.24 -0.55 8.24 8.17 1a5rA9 VAL 38 HA -0.06 0.19 0.80 -0.75 4.13 4.30 1a5rA9 VAL 38 HB -0.13 0.01 0.03 -0.04 2.12 1.98 1a5rA9 VAL 38 HG13 -0.12 0.02 0.05 -0.04 0.97 0.88 1a5rA9 VAL 38 HG23 -0.69 0.05 -0.45 -0.04 0.95 -0.18 1a5rA9 LYS 39 H -0.05 0.12 0.15 -0.55 8.42 8.09 1a5rA9 LYS 39 HA -0.18 0.50 1.04 -0.75 4.32 4.93 1a5rA9 LYS 39 HB2 -0.08 -0.07 0.09 -0.04 1.87 1.77 1a5rA9 LYS 39 HB3 -0.20 -0.01 -0.01 -0.04 1.79 1.54 1a5rA9 LYS 39 HG2 -0.78 0.10 -0.21 -0.04 1.46 0.53 1a5rA9 LYS 39 HG3 0.10 -0.09 -0.29 -0.04 1.46 1.14 1a5rA9 LYS 39 HD2 -0.10 -0.02 -0.04 -0.04 1.69 1.49 1a5rA9 LYS 39 HD3 -0.09 0.01 -0.07 -0.04 1.68 1.48 1a5rA9 LYS 39 HE2 0.29 0.03 -0.05 -0.04 2.99 3.21 1a5rA9 LYS 39 HE3 0.05 -0.04 -0.01 -0.04 2.99 2.95 1a5rA9 MET 40 H -0.14 0.43 0.07 -0.55 8.47 8.28 1a5rA9 MET 40 HA -0.09 0.05 0.79 -0.75 4.52 4.50 1a5rA9 MET 40 HB2 -0.06 0.10 0.07 -0.04 2.15 2.22 1a5rA9 MET 40 HB3 -0.06 0.02 -0.01 -0.04 2.03 1.93 1a5rA9 MET 40 HG2 -0.04 -0.08 -0.64 -0.04 2.63 1.83 1a5rA9 MET 40 HG3 0.00 0.16 -0.16 -0.04 2.56 2.53 1a5rA9 MET 40 HE3 0.08 -0.00 -0.10 -0.04 2.10 2.04 1a5rA9 THR 41 H -0.13 0.08 -0.06 -0.55 8.28 7.62 1a5rA9 THR 41 HA -0.12 0.26 0.78 -0.75 4.39 4.56 1a5rA9 THR 41 HB -0.12 -0.05 0.01 -0.04 4.32 4.12 1a5rA9 THR 41 HG23 -0.09 0.02 0.05 -0.04 1.22 1.15 1a5rA9 THR 42 H -0.19 -0.10 -0.02 -0.55 8.28 7.41 1a5rA9 THR 42 HA -0.50 0.28 0.90 -0.75 4.39 4.31 1a5rA9 THR 42 HB -0.26 0.07 0.10 -0.04 4.32 4.19 1a5rA9 THR 42 HG23 -0.12 0.05 -0.23 -0.04 1.22 0.88 1a5rA9 HIS 43 H -0.20 0.15 0.23 -0.55 8.41 8.04 1a5rA9 HIS 43 HA -0.16 0.19 0.56 -0.75 4.63 4.46 1a5rA9 HIS 43 HB2 -0.13 -0.01 0.08 -0.04 3.26 3.15 1a5rA9 HIS 43 HB3 -0.23 -0.27 -0.50 -0.04 3.20 2.16 1a5rA9 HIS 43 HD2 -0.07 -0.03 -0.02 -0.04 6.97 6.82 1a5rA9 HIS 43 HE1 -0.05 0.05 0.01 -0.04 7.75 7.73 1a5rA9 LEU 44 H -0.21 0.16 0.02 -0.55 8.37 7.80 1a5rA9 LEU 44 HA -0.07 0.15 0.41 -0.75 4.35 4.09 1a5rA9 LEU 44 HB2 -0.06 0.04 0.07 -0.04 1.64 1.66 1a5rA9 LEU 44 HB3 -0.35 0.09 0.07 -0.04 1.64 1.40 1a5rA9 LEU 44 HG -0.31 -0.27 0.10 -0.04 1.64 1.11 1a5rA9 LEU 44 HD13 -0.18 0.06 -0.36 -0.04 0.93 0.41 1a5rA9 LEU 44 HD23 -0.85 0.04 -0.01 -0.04 0.89 0.03 1a5rA9 LYS 45 H -0.05 0.04 -0.72 -0.55 8.42 7.14 1a5rA9 LYS 45 HA -0.08 0.06 0.34 -0.75 4.32 3.89 1a5rA9 LYS 45 HB2 -0.03 0.14 0.17 -0.04 1.87 2.11 1a5rA9 LYS 45 HB3 0.02 -0.03 0.08 -0.04 1.79 1.83 1a5rA9 LYS 45 HG2 0.00 -0.04 -0.07 -0.04 1.46 1.31 1a5rA9 LYS 45 HG3 -0.01 0.01 0.04 -0.04 1.46 1.46 1a5rA9 LYS 45 HD2 0.01 0.04 0.02 -0.04 1.69 1.72 1a5rA9 LYS 45 HD3 0.03 -0.02 -0.04 -0.04 1.68 1.62 1a5rA9 LYS 45 HE2 0.02 -0.01 -0.04 -0.04 2.99 2.92 1a5rA9 LYS 45 HE3 0.01 0.01 -0.01 -0.04 2.99 2.96 1a5rA9 LYS 46 H -0.03 0.26 -0.18 -0.55 8.42 7.92 1a5rA9 LYS 46 HA -0.00 0.05 0.39 -0.75 4.32 4.01 1a5rA9 LYS 46 HB2 -0.04 0.08 0.20 -0.04 1.87 2.07 1a5rA9 LYS 46 HB3 -0.03 0.05 0.04 -0.04 1.79 1.81 1a5rA9 LYS 46 HG2 -0.01 0.04 0.05 -0.04 1.46 1.50 1a5rA9 LYS 46 HG3 -0.03 -0.09 0.10 -0.04 1.46 1.41 1a5rA9 LYS 46 HD2 -0.07 -0.14 0.06 -0.04 1.69 1.50 1a5rA9 LYS 46 HD3 -0.04 0.05 0.03 -0.04 1.68 1.68 1a5rA9 LYS 46 HE2 -0.02 0.04 0.01 -0.04 2.99 2.98 1a5rA9 LYS 46 HE3 -0.04 -0.02 0.02 -0.04 2.99 2.91 1a5rA9 LEU 47 H -0.03 0.13 -0.19 -0.55 8.37 7.72 1a5rA9 LEU 47 HA 0.01 0.05 0.34 -0.75 4.35 4.00 1a5rA9 LEU 47 HB2 -0.00 0.00 0.07 -0.04 1.64 1.67 1a5rA9 LEU 47 HB3 -0.01 0.08 0.14 -0.04 1.64 1.81 1a5rA9 LEU 47 HG 0.08 -0.00 -0.12 -0.04 1.64 1.56 1a5rA9 LEU 47 HD13 0.02 -0.00 -0.35 -0.04 0.93 0.55 1a5rA9 LEU 47 HD23 0.11 0.00 -0.07 -0.04 0.89 0.89 1a5rA9 LYS 48 H -0.11 0.46 -0.12 -0.55 8.42 8.10 1a5rA9 LYS 48 HA -0.06 0.14 0.54 -0.75 4.32 4.18 1a5rA9 LYS 48 HB2 -1.17 0.00 -0.08 -0.04 1.87 0.58 1a5rA9 LYS 48 HB3 -0.89 0.01 -0.06 -0.04 1.79 0.81 1a5rA9 LYS 48 HG2 -0.34 0.01 -0.14 -0.04 1.46 0.94 1a5rA9 LYS 48 HG3 -0.17 -0.03 0.18 -0.04 1.46 1.40 1a5rA9 LYS 48 HD2 -0.09 0.01 -0.20 -0.04 1.69 1.38 1a5rA9 LYS 48 HD3 -0.46 0.03 -0.13 -0.04 1.68 1.08 1a5rA9 LYS 48 HE2 -0.13 -0.09 -0.22 -0.04 2.99 2.51 1a5rA9 LYS 48 HE3 -0.04 -0.01 0.01 -0.04 2.99 2.90 1a5rA9 GLU 49 H -0.02 0.82 0.08 -0.55 8.60 8.93 1a5rA9 GLU 49 HA 0.09 -0.03 0.39 -0.75 4.29 3.98 1a5rA9 GLU 49 HB2 0.04 -0.06 0.06 -0.04 2.09 2.10 1a5rA9 GLU 49 HB3 0.02 0.02 0.16 -0.04 1.99 2.14 1a5rA9 GLU 49 HG2 0.02 0.10 0.35 -0.04 2.34 2.77 1a5rA9 GLU 49 HG3 0.04 0.04 -0.13 -0.04 2.34 2.25 1a5rA9 SER 50 H 0.08 0.45 -0.29 -0.55 8.46 8.15 1a5rA9 SER 50 HA 0.08 0.01 0.42 -0.75 4.49 4.24 1a5rA9 SER 50 HB2 0.11 0.16 0.10 -0.04 3.95 4.28 1a5rA9 SER 50 HB3 0.09 -0.02 0.01 -0.04 3.93 3.97 1a5rA9 TYR 51 H 0.27 0.23 -0.36 -0.55 8.29 7.87 1a5rA9 TYR 51 HA 0.12 0.02 0.35 -0.75 4.56 4.29 1a5rA9 TYR 51 HB2 0.19 0.22 0.19 -0.04 3.06 3.63 1a5rA9 TYR 51 HB3 0.13 -0.03 0.18 -0.04 2.98 3.22 1a5rA9 TYR 51 HD2 0.15 0.04 -0.25 -0.04 7.15 7.05 1a5rA9 TYR 51 HE2 -0.12 -0.02 -0.08 -0.04 6.85 6.59 1a5rA9 CYS 52 H 0.27 0.61 -0.44 -0.55 8.50 8.39 1a5rA9 CYS 52 HA 0.30 0.20 0.36 -0.75 4.58 4.68 1a5rA9 CYS 52 HB2 0.17 0.15 0.26 -0.04 2.97 3.51 1a5rA9 CYS 52 HB3 0.18 -0.17 0.05 -0.04 2.97 2.99 1a5rA9 GLN 53 H 0.10 0.48 0.06 -0.55 8.47 8.56 1a5rA9 GLN 53 HA 0.05 -0.04 0.33 -0.75 4.36 3.94 1a5rA9 GLN 53 HB2 0.05 0.07 0.14 -0.04 2.15 2.37 1a5rA9 GLN 53 HB3 0.04 0.01 0.00 -0.04 2.02 2.02 1a5rA9 GLN 53 HG2 0.05 -0.05 0.04 -0.04 2.40 2.39 1a5rA9 GLN 53 HG3 0.07 0.05 0.11 -0.04 2.39 2.58 1a5rA9 GLN 53 HE21 0.03 -0.01 0.01 -0.04 6.97 6.95 1a5rA9 GLN 53 HE22 0.03 -0.00 -0.00 -0.04 7.69 7.67 1a5rA9 ARG 54 H 0.05 0.39 -0.28 -0.55 8.46 8.07 1a5rA9 ARG 54 HA 0.00 -0.02 0.34 -0.75 4.34 3.91 1a5rA9 ARG 54 HB2 0.03 0.04 0.13 -0.04 1.90 2.06 1a5rA9 ARG 54 HB3 -0.04 0.01 0.03 -0.04 1.80 1.76 1a5rA9 ARG 54 HG2 -0.05 0.02 -0.14 -0.04 1.67 1.46 1a5rA9 ARG 54 HG3 -0.00 -0.06 0.04 -0.04 1.67 1.61 1a5rA9 ARG 54 HD2 0.04 -0.04 -0.05 -0.04 3.22 3.13 1a5rA9 ARG 54 HD3 -0.01 -0.00 -0.08 -0.04 3.22 3.08 1a5rA9 GLN 55 H -0.04 0.21 -0.47 -0.55 8.47 7.63 1a5rA9 GLN 55 HA -0.07 0.13 0.87 -0.75 4.36 4.54 1a5rA9 GLN 55 HB2 -0.22 0.25 0.12 -0.04 2.15 2.26 1a5rA9 GLN 55 HB3 -0.15 -0.08 0.02 -0.04 2.02 1.77 1a5rA9 GLN 55 HG2 -0.17 0.03 -0.16 -0.04 2.40 2.06 1a5rA9 GLN 55 HG3 -0.27 -0.08 -0.24 -0.04 2.39 1.77 1a5rA9 GLN 55 HE21 -1.80 0.18 0.01 -0.04 6.97 5.32 1a5rA9 GLN 55 HE22 -1.44 -0.08 -0.06 -0.04 7.69 6.08 1a5rA9 GLY 56 H 0.03 0.65 0.06 -0.55 8.43 8.62 1a5rA9 GLY 56 HA2 0.02 -0.09 0.34 -0.51 4.01 3.77 1a5rA9 GLY 56 HA3 0.02 0.04 0.49 -0.51 4.01 4.04 1a5rA9 VAL 57 H 0.04 0.11 0.05 -0.55 8.24 7.89 1a5rA9 VAL 57 HA 0.11 0.02 0.34 -0.75 4.13 3.84 1a5rA9 VAL 57 HB 0.06 0.05 0.03 -0.04 2.12 2.22 1a5rA9 VAL 57 HG13 0.03 0.00 0.09 -0.04 0.97 1.05 1a5rA9 VAL 57 HG23 0.06 -0.01 -0.05 -0.04 0.95 0.91 1a5rA9 PRO 58 HA -0.05 -0.24 0.51 -0.51 4.44 4.15 1a5rA9 PRO 58 HB2 -0.01 0.05 -0.03 -0.04 2.28 2.25 1a5rA9 PRO 58 HB3 -0.31 -0.02 -0.08 -0.04 2.02 1.57 1a5rA9 PRO 58 HG2 0.37 -0.02 -0.00 -0.04 2.03 2.34 1a5rA9 PRO 58 HG3 0.17 0.06 -0.03 -0.04 2.03 2.18 1a5rA9 PRO 58 HD2 0.17 0.02 0.21 -0.04 3.68 4.03 1a5rA9 PRO 58 HD3 0.20 0.34 0.31 -0.04 3.65 4.45 1a5rA9 MET 59 H 0.06 0.04 -0.44 -0.55 8.47 7.58 1a5rA9 MET 59 HA 0.04 0.04 0.28 -0.75 4.52 4.12 1a5rA9 MET 59 HB2 0.05 -0.05 0.05 -0.04 2.15 2.15 1a5rA9 MET 59 HB3 0.03 0.02 -0.08 -0.04 2.03 1.96 1a5rA9 MET 59 HG2 0.02 0.07 -0.01 -0.04 2.63 2.67 1a5rA9 MET 59 HG3 0.03 -0.02 0.04 -0.04 2.56 2.57 1a5rA9 MET 59 HE3 0.03 -0.01 -0.01 -0.04 2.10 2.07 1a5rA9 ASN 60 H 0.02 0.11 -0.72 -0.55 8.53 7.39 1a5rA9 ASN 60 HA 0.01 0.15 0.79 -0.75 4.76 4.96 1a5rA9 ASN 60 HB2 0.01 0.00 0.01 -0.04 2.88 2.86 1a5rA9 ASN 60 HB3 0.02 -0.05 -0.02 -0.04 2.79 2.69 1a5rA9 ASN 60 HD21 0.02 0.16 0.13 -0.04 7.03 7.29 1a5rA9 ASN 60 HD22 0.01 -0.05 -0.03 -0.04 7.74 7.62 1a5rA9 SER 61 H -0.01 -0.04 0.13 -0.55 8.46 7.99 1a5rA9 SER 61 HA -0.01 0.25 0.88 -0.75 4.49 4.85 1a5rA9 SER 61 HB2 -0.01 0.07 0.02 -0.04 3.95 4.00 1a5rA9 SER 61 HB3 -0.01 -0.45 0.19 -0.04 3.93 3.62 1a5rA9 LEU 62 H -0.05 -0.07 0.22 -0.55 8.37 7.93 1a5rA9 LEU 62 HA -0.11 0.12 0.67 -0.75 4.35 4.27 1a5rA9 LEU 62 HB2 -0.17 -0.09 0.07 -0.04 1.64 1.41 1a5rA9 LEU 62 HB3 -0.32 0.01 -0.11 -0.04 1.64 1.19 1a5rA9 LEU 62 HG -0.06 -0.02 -0.14 -0.04 1.64 1.38 1a5rA9 LEU 62 HD13 -0.02 -0.02 -0.16 -0.04 0.93 0.68 1a5rA9 LEU 62 HD23 0.01 0.07 -0.11 -0.04 0.89 0.82 1a5rA9 ARG 63 H -0.17 0.18 0.06 -0.55 8.46 7.98 1a5rA9 ARG 63 HA -0.12 0.16 0.86 -0.75 4.34 4.49 1a5rA9 ARG 63 HB2 0.02 0.14 -0.06 -0.04 1.90 1.95 1a5rA9 ARG 63 HB3 0.12 -0.13 0.20 -0.04 1.80 1.95 1a5rA9 ARG 63 HG2 0.13 -0.00 -0.13 -0.04 1.67 1.62 1a5rA9 ARG 63 HG3 0.06 0.02 0.05 -0.04 1.67 1.75 1a5rA9 ARG 63 HD2 0.13 -0.02 -0.02 -0.04 3.22 3.26 1a5rA9 ARG 63 HD3 0.07 -0.05 -0.01 -0.04 3.22 3.18 1a5rA9 PHE 64 H 0.11 0.17 0.12 -0.55 8.34 8.20 1a5rA9 PHE 64 HA -0.01 0.19 0.83 -0.75 4.62 4.88 1a5rA9 PHE 64 HB2 0.07 0.02 0.11 -0.04 3.15 3.31 1a5rA9 PHE 64 HB3 0.10 0.01 -0.16 -0.04 3.06 2.97 1a5rA9 PHE 64 HD2 -0.03 0.03 -0.14 -0.04 7.28 7.10 1a5rA9 PHE 64 HE2 -0.16 0.01 -0.16 -0.04 7.38 7.03 1a5rA9 PHE 64 HZ 0.10 0.09 -0.17 -0.04 7.32 7.30 1a5rA9 LEU 65 H 0.13 0.56 0.25 -0.55 8.37 8.78 1a5rA9 LEU 65 HA 0.21 0.08 0.59 -0.75 4.35 4.47 1a5rA9 LEU 65 HB2 0.28 -0.03 -0.04 -0.04 1.64 1.82 1a5rA9 LEU 65 HB3 0.02 -0.08 0.33 -0.04 1.64 1.87 1a5rA9 LEU 65 HG 0.11 0.03 -0.30 -0.04 1.64 1.44 1a5rA9 LEU 65 HD13 0.17 0.01 -0.56 -0.04 0.93 0.50 1a5rA9 LEU 65 HD23 0.27 -0.00 -0.05 -0.04 0.89 1.07 1a5rA9 PHE 66 H 0.25 0.32 0.05 -0.55 8.34 8.41 1a5rA9 PHE 66 HA 0.04 0.33 1.10 -0.75 4.62 5.33 1a5rA9 PHE 66 HB2 0.08 0.00 -0.10 -0.04 3.15 3.10 1a5rA9 PHE 66 HB3 0.09 -0.22 0.26 -0.04 3.06 3.15 1a5rA9 PHE 66 HD2 0.02 -0.01 -0.07 -0.04 7.28 7.18 1a5rA9 PHE 66 HE2 -0.02 0.05 -0.03 -0.04 7.38 7.34 1a5rA9 PHE 66 HZ -0.01 0.02 -0.05 -0.04 7.32 7.23 1a5rA9 GLU 67 H 0.45 0.08 0.19 -0.55 8.60 8.77 1a5rA9 GLU 67 HA 0.15 0.13 0.46 -0.75 4.29 4.27 1a5rA9 GLU 67 HB2 0.09 0.07 0.12 -0.04 2.09 2.34 1a5rA9 GLU 67 HB3 0.19 -0.00 0.22 -0.04 1.99 2.36 1a5rA9 GLU 67 HG2 0.12 -0.05 0.17 -0.04 2.34 2.54 1a5rA9 GLU 67 HG3 0.09 -0.08 -0.02 -0.04 2.34 2.29 1a5rA9 GLY 68 H 0.13 -0.13 -0.35 -0.55 8.43 7.53 1a5rA9 GLY 68 HA2 0.07 0.12 0.30 -0.51 4.01 3.98 1a5rA9 GLY 68 HA3 0.06 0.07 0.35 -0.51 4.01 3.98 1a5rA9 GLN 69 H 0.09 -0.02 0.11 -0.55 8.47 8.10 1a5rA9 GLN 69 HA 0.08 0.26 0.91 -0.75 4.36 4.85 1a5rA9 GLN 69 HB2 0.03 0.05 0.09 -0.04 2.15 2.28 1a5rA9 GLN 69 HB3 0.03 0.03 -0.07 -0.04 2.02 1.97 1a5rA9 GLN 69 HG2 0.04 -0.13 0.02 -0.04 2.40 2.28 1a5rA9 GLN 69 HG3 0.05 0.13 -0.43 -0.04 2.39 2.10 1a5rA9 GLN 69 HE21 -0.03 -0.06 -0.03 -0.04 6.97 6.81 1a5rA9 GLN 69 HE22 -0.02 0.01 -0.01 -0.04 7.69 7.62 1a5rA9 ARG 70 H 0.08 0.14 0.15 -0.55 8.46 8.27 1a5rA9 ARG 70 HA 0.17 0.39 0.64 -0.75 4.34 4.79 1a5rA9 ARG 70 HB2 0.10 -0.01 0.13 -0.04 1.90 2.08 1a5rA9 ARG 70 HB3 0.07 -0.04 0.17 -0.04 1.80 1.95 1a5rA9 ARG 70 HG2 0.12 0.06 -0.08 -0.04 1.67 1.73 1a5rA9 ARG 70 HG3 0.14 -0.01 0.08 -0.04 1.67 1.83 1a5rA9 ARG 70 HD2 0.06 0.01 0.00 -0.04 3.22 3.26 1a5rA9 ARG 70 HD3 0.06 -0.03 -0.02 -0.04 3.22 3.18 1a5rA9 ILE 71 H 0.19 0.30 0.36 -0.55 8.25 8.55 1a5rA9 ILE 71 HA 0.07 0.16 0.91 -0.75 4.18 4.56 1a5rA9 ILE 71 HB 0.09 -0.10 0.13 -0.04 1.89 1.97 1a5rA9 ILE 71 HG12 0.26 -0.01 0.02 -0.04 1.49 1.71 1a5rA9 ILE 71 HG13 0.11 0.23 -0.33 -0.04 1.21 1.18 1a5rA9 ILE 71 HG23 0.14 -0.03 -0.05 -0.04 0.93 0.95 1a5rA9 ILE 71 HD13 -0.22 -0.04 -0.00 -0.04 0.88 0.57 1a5rA9 ALA 72 H 0.21 0.05 0.12 -0.55 8.40 8.23 1a5rA9 ALA 72 HA 0.07 0.23 0.57 -0.75 4.34 4.45 1a5rA9 ALA 72 HB3 0.07 -0.00 0.10 -0.04 1.41 1.54 1a5rA9 ASP 73 H -0.07 0.22 0.03 -0.55 8.40 8.03 1a5rA9 ASP 73 HA -0.33 0.16 0.81 -0.75 4.63 4.51 1a5rA9 ASP 73 HB2 -0.11 -0.24 0.11 -0.04 2.71 2.44 1a5rA9 ASP 73 HB3 -0.10 0.16 -0.24 -0.04 2.70 2.48 1a5rA9 ASN 74 H -0.39 0.13 -0.08 -0.55 8.53 7.64 1a5rA9 ASN 74 HA -0.98 0.20 0.75 -0.75 4.76 3.98 1a5rA9 ASN 74 HB2 -0.41 0.09 0.15 -0.04 2.88 2.67 1a5rA9 ASN 74 HB3 -0.30 0.01 -0.21 -0.04 2.79 2.24 1a5rA9 ASN 74 HD21 -0.02 0.04 -0.03 -0.04 7.03 6.97 1a5rA9 ASN 74 HD22 -0.09 0.06 -0.01 -0.04 7.74 7.65 1a5rA9 HIS 75 H -0.83 -0.01 -0.04 -0.55 8.41 6.99 1a5rA9 HIS 75 HA -0.01 0.32 0.92 -0.75 4.63 5.11 1a5rA9 HIS 75 HB2 -0.04 -0.03 0.19 -0.04 3.26 3.34 1a5rA9 HIS 75 HB3 -0.05 0.10 -0.04 -0.04 3.20 3.17 1a5rA9 HIS 75 HD2 -0.15 -0.12 0.10 -0.04 6.97 6.76 1a5rA9 HIS 75 HE1 -0.10 -0.04 -0.05 -0.04 7.75 7.52 1a5rA9 THR 76 H 0.08 0.29 -0.13 -0.55 8.28 7.97 1a5rA9 THR 76 HA -0.08 -0.04 0.31 -0.75 4.39 3.83 1a5rA9 THR 76 HB -0.02 0.08 0.03 -0.04 4.32 4.36 1a5rA9 THR 76 HG23 -0.06 0.03 -0.24 -0.04 1.22 0.92 1a5rA9 PRO 77 HA 0.01 0.13 0.29 -0.51 4.44 4.36 1a5rA9 PRO 77 HB2 0.02 0.05 -0.10 -0.04 2.28 2.21 1a5rA9 PRO 77 HB3 0.01 0.08 0.04 -0.04 2.02 2.11 1a5rA9 PRO 77 HG2 0.03 0.04 0.02 -0.04 2.03 2.09 1a5rA9 PRO 77 HG3 0.02 0.11 0.02 -0.04 2.03 2.14 1a5rA9 PRO 77 HD2 0.06 -0.12 -0.12 -0.04 3.68 3.46 1a5rA9 PRO 77 HD3 0.03 0.18 0.09 -0.04 3.65 3.90 1a5rA9 LYS 78 H 0.08 0.04 -0.43 -0.55 8.42 7.55 1a5rA9 LYS 78 HA 0.02 0.10 0.37 -0.75 4.32 4.05 1a5rA9 LYS 78 HB2 0.03 -0.01 0.12 -0.04 1.87 1.97 1a5rA9 LYS 78 HB3 0.07 -0.04 0.23 -0.04 1.79 2.02 1a5rA9 LYS 78 HG2 -0.05 0.07 -0.13 -0.04 1.46 1.30 1a5rA9 LYS 78 HG3 -0.05 0.04 0.02 -0.04 1.46 1.44 1a5rA9 LYS 78 HD2 -0.21 0.02 0.03 -0.04 1.69 1.49 1a5rA9 LYS 78 HD3 -0.58 -0.08 0.07 -0.04 1.68 1.05 1a5rA9 LYS 78 HE2 -0.17 -0.03 0.01 -0.04 2.99 2.76 1a5rA9 LYS 78 HE3 -0.10 0.06 -0.01 -0.04 2.99 2.90 1a5rA9 GLU 79 H 0.09 0.14 0.08 -0.55 8.60 8.37 1a5rA9 GLU 79 HA 0.07 0.27 0.85 -0.75 4.29 4.72 1a5rA9 GLU 79 HB2 0.04 -0.07 0.12 -0.04 2.09 2.15 1a5rA9 GLU 79 HB3 0.15 0.00 0.23 -0.04 1.99 2.32 1a5rA9 GLU 79 HG2 -0.00 -0.03 -0.30 -0.04 2.34 1.96 1a5rA9 GLU 79 HG3 -0.00 -0.05 0.02 -0.04 2.34 2.27 1a5rA9 LEU 80 H 0.06 0.25 -0.24 -0.55 8.37 7.90 1a5rA9 LEU 80 HA 0.14 0.13 0.79 -0.75 4.35 4.66 1a5rA9 LEU 80 HB2 -0.03 0.11 0.30 -0.04 1.64 1.99 1a5rA9 LEU 80 HB3 -0.05 -0.03 0.16 -0.04 1.64 1.67 1a5rA9 LEU 80 HG -0.39 0.06 -0.01 -0.04 1.64 1.26 1a5rA9 LEU 80 HD13 -0.29 -0.03 -0.19 -0.04 0.93 0.37 1a5rA9 LEU 80 HD23 -0.43 -0.04 -0.15 -0.04 0.89 0.22 1a5rA9 GLY 81 H 0.06 0.09 -0.43 -0.55 8.43 7.60 1a5rA9 GLY 81 HA2 0.02 0.05 0.27 -0.51 4.01 3.84 1a5rA9 GLY 81 HA3 0.03 0.03 0.25 -0.51 4.01 3.82 1a5rA9 MET 82 H 0.08 -0.00 -0.88 -0.55 8.47 7.12 1a5rA9 MET 82 HA 0.04 0.04 0.58 -0.75 4.52 4.42 1a5rA9 MET 82 HB2 0.10 -0.04 0.14 -0.04 2.15 2.30 1a5rA9 MET 82 HB3 0.05 0.12 0.15 -0.04 2.03 2.32 1a5rA9 MET 82 HG2 0.05 -0.01 -0.05 -0.04 2.63 2.58 1a5rA9 MET 82 HG3 0.09 -0.01 -0.01 -0.04 2.56 2.59 1a5rA9 MET 82 HE3 0.03 -0.06 0.07 -0.04 2.10 2.10 1a5rA9 GLU 83 H 0.02 0.22 0.16 -0.55 8.60 8.45 1a5rA9 GLU 83 HA 0.01 0.18 0.68 -0.75 4.29 4.40 1a5rA9 GLU 83 HB2 -0.02 -0.01 0.06 -0.04 2.09 2.08 1a5rA9 GLU 83 HB3 -0.01 0.05 -0.09 -0.04 1.99 1.90 1a5rA9 GLU 83 HG2 0.01 -0.03 0.04 -0.04 2.34 2.32 1a5rA9 GLU 83 HG3 0.00 0.06 -0.16 -0.04 2.34 2.20 1a5rA9 GLU 84 H 0.03 -0.06 -0.16 -0.55 8.60 7.86 1a5rA9 GLU 84 HA 0.03 0.26 0.95 -0.75 4.29 4.78 1a5rA9 GLU 84 HB2 0.02 -0.04 0.06 -0.04 2.09 2.09 1a5rA9 GLU 84 HB3 0.02 0.02 0.06 -0.04 1.99 2.05 1a5rA9 GLU 84 HG2 0.02 0.15 -0.06 -0.04 2.34 2.41 1a5rA9 GLU 84 HG3 0.02 -0.18 -0.57 -0.04 2.34 1.57 1a5rA9 GLU 85 H 0.03 -0.02 0.07 -0.55 8.60 8.13 1a5rA9 GLU 85 HA 0.04 0.46 0.95 -0.75 4.29 4.99 1a5rA9 GLU 85 HB2 0.03 0.02 -0.18 -0.04 2.09 1.92 1a5rA9 GLU 85 HB3 0.02 -0.06 0.08 -0.04 1.99 2.00 1a5rA9 GLU 85 HG2 0.02 0.01 -0.15 -0.04 2.34 2.19 1a5rA9 GLU 85 HG3 0.03 0.06 0.11 -0.04 2.34 2.50 1a5rA9 ASP 86 H 0.03 0.67 0.42 -0.55 8.40 8.97 1a5rA9 ASP 86 HA -0.03 0.15 0.79 -0.75 4.63 4.79 1a5rA9 ASP 86 HB2 0.06 0.05 -0.44 -0.04 2.71 2.33 1a5rA9 ASP 86 HB3 0.01 -0.09 -0.09 -0.04 2.70 2.48 1a5rA9 VAL 87 H -0.28 0.21 0.15 -0.55 8.24 7.77 1a5rA9 VAL 87 HA -0.13 0.34 1.03 -0.75 4.13 4.61 1a5rA9 VAL 87 HB -0.06 -0.02 -0.18 -0.04 2.12 1.81 1a5rA9 VAL 87 HG13 -0.12 -0.01 0.07 -0.04 0.97 0.87 1a5rA9 VAL 87 HG23 -0.06 0.00 -0.04 -0.04 0.95 0.81 1a5rA9 ILE 88 H -0.19 0.48 0.31 -0.55 8.25 8.30 1a5rA9 ILE 88 HA -0.24 0.38 1.14 -0.75 4.18 4.70 1a5rA9 ILE 88 HB -0.17 -0.08 0.01 -0.04 1.89 1.61 1a5rA9 ILE 88 HG12 -0.07 -0.08 -0.15 -0.04 1.49 1.14 1a5rA9 ILE 88 HG13 -1.24 0.16 -0.26 -0.04 1.21 -0.18 1a5rA9 ILE 88 HG23 0.14 -0.03 -0.17 -0.04 0.93 0.83 1a5rA9 ILE 88 HD13 -0.32 -0.01 -0.30 -0.04 0.88 0.21 1a5rA9 GLU 89 H -0.06 0.45 0.30 -0.55 8.60 8.75 1a5rA9 GLU 89 HA -0.17 0.22 1.14 -0.75 4.29 4.73 1a5rA9 GLU 89 HB2 -0.12 -0.06 0.13 -0.04 2.09 2.01 1a5rA9 GLU 89 HB3 -0.31 0.02 0.05 -0.04 1.99 1.71 1a5rA9 GLU 89 HG2 -0.10 0.02 -0.13 -0.04 2.34 2.09 1a5rA9 GLU 89 HG3 -0.06 0.03 -0.15 -0.04 2.34 2.12 1a5rA9 VAL 90 H -0.25 0.90 0.46 -0.55 8.24 8.80 1a5rA9 VAL 90 HA -0.24 0.41 1.26 -0.75 4.13 4.80 1a5rA9 VAL 90 HB -0.22 -0.11 -0.11 -0.04 2.12 1.65 1a5rA9 VAL 90 HG13 -0.43 -0.06 -0.21 -0.04 0.97 0.22 1a5rA9 VAL 90 HG23 -0.10 -0.02 -0.26 -0.04 0.95 0.52 1a5rA9 TYR 91 H -0.08 0.38 0.23 -0.55 8.29 8.28 1a5rA9 TYR 91 HA -0.04 0.03 0.92 -0.75 4.56 4.72 1a5rA9 TYR 91 HB2 -0.04 -0.03 0.19 -0.04 3.06 3.15 1a5rA9 TYR 91 HB3 -0.03 0.08 0.05 -0.04 2.98 3.04 1a5rA9 TYR 91 HD2 -0.01 0.00 -0.04 -0.04 7.15 7.06 1a5rA9 TYR 91 HE2 0.00 0.00 -0.07 -0.04 6.85 6.74 1a5rA9 GLN 92 H 0.00 0.06 0.16 -0.55 8.47 8.14 1a5rA9 GLN 92 HA -0.02 0.43 0.85 -0.75 4.36 4.86 1a5rA9 GLN 92 HB2 -0.02 -0.05 -0.05 -0.04 2.15 2.00 1a5rA9 GLN 92 HB3 -0.02 0.09 -0.10 -0.04 2.02 1.95 1a5rA9 GLN 92 HG2 -0.08 -0.05 -0.18 -0.04 2.40 2.04 1a5rA9 GLN 92 HG3 -0.07 -0.07 -0.16 -0.04 2.39 2.05 1a5rA9 GLN 92 HE21 -0.02 -0.07 -0.11 -0.04 6.97 6.73 1a5rA9 GLN 92 HE22 0.01 0.08 -0.09 -0.04 7.69 7.65 1a5rA9 GLU 93 H -0.00 0.20 0.20 -0.55 8.60 8.45 1a5rA9 GLU 93 HA 0.01 0.15 0.75 -0.75 4.29 4.44 1a5rA9 GLU 93 HB2 0.01 0.04 0.08 -0.04 2.09 2.18 1a5rA9 GLU 93 HB3 0.00 -0.02 0.15 -0.04 1.99 2.08 1a5rA9 GLU 93 HG2 0.00 0.00 -0.10 -0.04 2.34 2.20 1a5rA9 GLU 93 HG3 0.00 -0.00 0.09 -0.04 2.34 2.39 1a5rA9 GLN 94 H -0.00 -0.02 0.05 -0.55 8.47 7.96 1a5rA9 GLN 94 HA -0.01 0.21 0.85 -0.75 4.36 4.66 1a5rA9 GLN 94 HB2 -0.00 -0.09 0.11 -0.04 2.15 2.13 1a5rA9 GLN 94 HB3 -0.01 0.19 0.01 -0.04 2.02 2.17 1a5rA9 GLN 94 HG2 -0.00 0.13 -0.09 -0.04 2.40 2.39 1a5rA9 GLN 94 HG3 0.00 -0.11 -0.21 -0.04 2.39 2.02 1a5rA9 GLN 94 HE21 0.01 0.04 -0.06 -0.04 6.97 6.92 1a5rA9 GLN 94 HE22 0.02 -0.06 -0.06 -0.04 7.69 7.55 1a5rA9 THR 95 H -0.02 0.21 0.03 -0.55 8.28 7.96 1a5rA9 THR 95 HA -0.01 0.17 0.73 -0.75 4.39 4.53 1a5rA9 THR 95 HB -0.01 0.04 0.10 -0.04 4.32 4.41 1a5rA9 THR 95 HG23 -0.01 0.00 -0.32 -0.04 1.22 0.85 1a5rA9 GLY 96 H -0.02 0.14 -0.17 -0.55 8.43 7.83 1a5rA9 GLY 96 HA2 -0.02 0.16 0.54 -0.51 4.01 4.18 1a5rA9 GLY 96 HA3 -0.04 -0.09 0.28 -0.51 4.01 3.65 1a5rA9 GLY 97 H -0.05 0.04 0.08 -0.55 8.43 7.96 1a5rA9 GLY 97 HA2 0.02 0.20 0.50 -0.51 4.01 4.22 1a5rA9 GLY 97 HA3 0.04 -0.05 0.42 -0.51 4.01 3.91 1a5rA9 HIS 98 H 0.27 0.11 0.13 -0.55 8.41 8.38 1a5rA9 HIS 98 HA 0.00 0.11 0.33 -0.75 4.63 4.31 1a5rA9 HIS 98 HB2 0.00 0.04 0.09 -0.04 3.26 3.34 1a5rA9 HIS 98 HB3 0.00 0.00 0.13 -0.04 3.20 3.30 1a5rA9 HIS 98 HD2 0.00 0.02 -0.17 -0.04 6.97 6.77 1a5rA9 HIS 98 HE1 -0.00 0.02 0.00 -0.04 7.75 7.73 1a5rA9 SER 99 H -0.52 -0.15 -0.74 -0.55 8.46 6.50 1a5rA9 SER 99 HA -0.27 0.02 0.32 -0.75 4.49 3.82 1a5rA9 SER 99 HB2 -0.16 -0.04 0.04 -0.04 3.95 3.75 1a5rA9 SER 99 HB3 -0.37 -0.00 0.04 -0.04 3.93 3.55 1a5rA9 THR 100 H -0.07 0.09 0.14 -0.55 8.28 7.89 1a5rA9 THR 100 HA -0.03 0.23 0.64 -0.75 4.39 4.48 1a5rA9 THR 100 HB -0.01 0.05 0.14 -0.04 4.32 4.46 1a5rA9 THR 100 HG23 -0.01 0.01 0.01 -0.04 1.22 1.19 1a5rA9 VAL 101 H -0.06 -0.06 -0.32 -0.55 8.24 7.25 1a5rA9 VAL 101 HA -0.02 0.07 0.12 -0.75 4.13 3.54 1a5rA9 VAL 101 HB -0.04 -0.04 0.02 -0.04 2.12 2.01 1a5rA9 VAL 101 HG13 -0.05 0.02 -0.17 -0.04 0.97 0.73 1a5rA9 VAL 101 HG23 -0.02 0.02 -0.00 -0.04 0.95 0.91