============================================================================= 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 75.496 3.327 -12.043 -99.200 -91.000 HIS 37 0.900 82.331 12.160 1.586 -99.200 -91.000 PHE 38 1.000 83.930 6.816 -4.573 -99.200 -91.000 HIS 45 0.900 81.031 -10.877 -3.883 -99.200 -91.000 TYR 53 0.840 89.210 4.982 -2.738 -99.200 -91.000 PHE 66 1.000 89.921 -0.284 1.299 -99.200 -91.000 PHE 68 1.000 81.392 -1.400 3.243 -99.200 -91.000 HIS 77 0.900 80.312 -7.742 2.745 -99.200 -91.000 TYR 93 0.840 90.906 2.388 10.823 -99.200 -91.000 HIS 100 0.900 112.258 -3.353 3.147 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1a5rA5 GLY -1 HA2 0.00 -0.08 0.18 -0.51 4.01 3.61 1a5rA5 GLY -1 HA3 0.00 0.05 0.23 -0.51 4.01 3.78 1a5rA5 SER 0 H 0.00 0.18 0.09 -0.55 8.46 8.19 1a5rA5 SER 0 HA 0.00 0.11 0.32 -0.75 4.49 4.16 1a5rA5 SER 0 HB2 0.00 0.01 0.04 -0.04 3.95 3.96 1a5rA5 SER 0 HB3 0.00 0.03 0.11 -0.04 3.93 4.03 1a5rA5 MET 1 H 0.00 -0.01 -0.47 -0.55 8.47 7.44 1a5rA5 MET 1 HA 0.00 0.03 0.34 -0.75 4.52 4.14 1a5rA5 MET 1 HB2 0.00 -0.02 0.02 -0.04 2.15 2.11 1a5rA5 MET 1 HB3 0.00 -0.01 0.00 -0.04 2.03 1.99 1a5rA5 MET 1 HG2 0.00 0.03 0.01 -0.04 2.63 2.63 1a5rA5 MET 1 HG3 0.00 -0.06 0.02 -0.04 2.56 2.48 1a5rA5 MET 1 HE3 0.00 0.00 0.01 -0.04 2.10 2.07 1a5rA5 SER 2 H 0.00 0.24 -0.28 -0.55 8.46 7.88 1a5rA5 SER 2 HA 0.00 0.07 0.87 -0.75 4.49 4.68 1a5rA5 SER 2 HB2 0.00 0.06 0.17 -0.04 3.95 4.14 1a5rA5 SER 2 HB3 0.00 0.04 0.03 -0.04 3.93 3.96 1a5rA5 ASP 3 H 0.00 0.15 0.11 -0.55 8.40 8.12 1a5rA5 ASP 3 HA 0.00 0.22 0.81 -0.75 4.63 4.91 1a5rA5 ASP 3 HB2 0.00 -0.04 0.13 -0.04 2.71 2.76 1a5rA5 ASP 3 HB3 0.00 0.12 -0.10 -0.04 2.70 2.67 1a5rA5 GLN 4 H 0.00 0.10 -0.02 -0.55 8.47 8.01 1a5rA5 GLN 4 HA 0.00 0.21 0.85 -0.75 4.36 4.67 1a5rA5 GLN 4 HB2 0.00 -0.07 0.10 -0.04 2.15 2.14 1a5rA5 GLN 4 HB3 0.00 0.05 -0.14 -0.04 2.02 1.89 1a5rA5 GLN 4 HG2 0.00 -0.13 0.05 -0.04 2.40 2.28 1a5rA5 GLN 4 HG3 0.00 -0.01 -0.29 -0.04 2.39 2.04 1a5rA5 GLN 4 HE21 0.00 -0.04 0.04 -0.04 6.97 6.93 1a5rA5 GLN 4 HE22 0.00 -0.02 0.01 -0.04 7.69 7.64 1a5rA5 GLU 5 H 0.00 0.16 0.11 -0.55 8.60 8.33 1a5rA5 GLU 5 HA 0.00 0.09 0.35 -0.75 4.29 3.97 1a5rA5 GLU 5 HB2 0.00 -0.03 0.10 -0.04 2.09 2.12 1a5rA5 GLU 5 HB3 0.00 0.03 0.05 -0.04 1.99 2.03 1a5rA5 GLU 5 HG2 0.00 -0.04 0.09 -0.04 2.34 2.35 1a5rA5 GLU 5 HG3 0.00 0.02 0.05 -0.04 2.34 2.37 1a5rA5 ALA 6 H 0.00 -0.00 -0.34 -0.55 8.40 7.51 1a5rA5 ALA 6 HA 0.00 0.12 0.67 -0.75 4.34 4.38 1a5rA5 ALA 6 HB3 0.00 0.00 0.04 -0.04 1.41 1.41 1a5rA5 LYS 7 H 0.00 0.19 0.14 -0.55 8.42 8.20 1a5rA5 LYS 7 HA 0.00 0.15 0.48 -0.75 4.32 4.20 1a5rA5 LYS 7 HB2 0.00 -0.04 0.14 -0.04 1.87 1.92 1a5rA5 LYS 7 HB3 0.00 -0.06 0.10 -0.04 1.79 1.79 1a5rA5 LYS 7 HG2 0.00 0.04 0.01 -0.04 1.46 1.46 1a5rA5 LYS 7 HG3 0.00 0.13 0.01 -0.04 1.46 1.55 1a5rA5 LYS 7 HD2 0.00 0.04 0.04 -0.04 1.69 1.73 1a5rA5 LYS 7 HD3 0.00 -0.06 0.03 -0.04 1.68 1.61 1a5rA5 LYS 7 HE2 0.00 0.06 -0.00 -0.04 2.99 3.01 1a5rA5 LYS 7 HE3 0.00 -0.01 0.01 -0.04 2.99 2.96 1a5rA5 PRO 8 HA 0.00 0.11 0.38 -0.51 4.44 4.42 1a5rA5 PRO 8 HB2 0.00 0.03 -0.02 -0.04 2.28 2.25 1a5rA5 PRO 8 HB3 0.00 0.06 0.13 -0.04 2.02 2.17 1a5rA5 PRO 8 HG2 0.00 0.02 0.04 -0.04 2.03 2.06 1a5rA5 PRO 8 HG3 0.00 0.15 0.10 -0.04 2.03 2.24 1a5rA5 PRO 8 HD2 0.00 0.07 0.21 -0.04 3.68 3.92 1a5rA5 PRO 8 HD3 0.00 0.23 0.26 -0.04 3.65 4.10 1a5rA5 SER 9 H 0.00 0.09 -0.41 -0.55 8.46 7.60 1a5rA5 SER 9 HA 0.00 0.06 0.37 -0.75 4.49 4.17 1a5rA5 SER 9 HB2 0.00 0.06 0.02 -0.04 3.95 3.99 1a5rA5 SER 9 HB3 0.00 -0.02 0.06 -0.04 3.93 3.93 1a5rA5 THR 10 H 0.00 0.28 -0.39 -0.55 8.28 7.62 1a5rA5 THR 10 HA 0.00 0.09 0.33 -0.75 4.39 4.05 1a5rA5 THR 10 HB 0.00 0.13 0.02 -0.04 4.32 4.43 1a5rA5 THR 10 HG23 0.00 -0.01 -0.08 -0.04 1.22 1.09 1a5rA5 GLU 11 H 0.00 0.20 -0.40 -0.55 8.60 7.86 1a5rA5 GLU 11 HA 0.00 -0.01 0.34 -0.75 4.29 3.87 1a5rA5 GLU 11 HB2 0.00 -0.01 0.10 -0.04 2.09 2.14 1a5rA5 GLU 11 HB3 0.00 0.13 0.12 -0.04 1.99 2.20 1a5rA5 GLU 11 HG2 0.00 -0.07 -0.10 -0.04 2.34 2.13 1a5rA5 GLU 11 HG3 0.00 -0.01 0.07 -0.04 2.34 2.35 1a5rA5 ASP 12 H 0.00 0.25 -0.27 -0.55 8.40 7.84 1a5rA5 ASP 12 HA 0.00 -0.09 0.45 -0.75 4.63 4.23 1a5rA5 ASP 12 HB2 0.00 -0.03 0.12 -0.04 2.71 2.76 1a5rA5 ASP 12 HB3 0.00 0.18 0.13 -0.04 2.70 2.96 1a5rA5 LEU 13 H 0.00 0.05 0.22 -0.55 8.37 8.09 1a5rA5 LEU 13 HA 0.00 -0.04 0.34 -0.75 4.35 3.90 1a5rA5 LEU 13 HB2 0.00 0.34 -0.15 -0.04 1.64 1.79 1a5rA5 LEU 13 HB3 0.00 -0.03 0.22 -0.04 1.64 1.79 1a5rA5 LEU 13 HG 0.00 -0.11 -0.16 -0.04 1.64 1.33 1a5rA5 LEU 13 HD13 0.00 0.01 -0.04 -0.04 0.93 0.86 1a5rA5 LEU 13 HD23 0.00 -0.00 0.04 -0.04 0.89 0.89 1a5rA5 GLY 14 H 0.00 -0.03 -0.14 -0.55 8.43 7.71 1a5rA5 GLY 14 HA2 0.00 0.07 0.63 -0.51 4.01 4.20 1a5rA5 GLY 14 HA3 0.00 0.21 0.22 -0.51 4.01 3.93 1a5rA5 ASP 15 H 0.00 0.66 0.30 -0.55 8.40 8.81 1a5rA5 ASP 15 HA -0.00 0.04 0.42 -0.75 4.63 4.34 1a5rA5 ASP 15 HB2 -0.00 -0.01 0.22 -0.04 2.71 2.89 1a5rA5 ASP 15 HB3 -0.00 -0.08 0.14 -0.04 2.70 2.72 1a5rA5 LYS 16 H -0.00 -0.06 -0.13 -0.55 8.42 7.67 1a5rA5 LYS 16 HA -0.01 0.10 0.59 -0.75 4.32 4.25 1a5rA5 LYS 16 HB2 -0.00 -0.07 0.00 -0.04 1.87 1.76 1a5rA5 LYS 16 HB3 -0.00 0.07 -0.06 -0.04 1.79 1.75 1a5rA5 LYS 16 HG2 -0.00 0.05 -0.04 -0.04 1.46 1.43 1a5rA5 LYS 16 HG3 -0.00 -0.08 -0.04 -0.04 1.46 1.30 1a5rA5 LYS 16 HD2 -0.00 -0.05 0.00 -0.04 1.69 1.61 1a5rA5 LYS 16 HD3 -0.00 0.04 -0.02 -0.04 1.68 1.65 1a5rA5 LYS 16 HE2 -0.00 0.02 -0.02 -0.04 2.99 2.95 1a5rA5 LYS 16 HE3 -0.00 -0.01 -0.02 -0.04 2.99 2.92 1a5rA5 LYS 17 H -0.01 0.10 0.08 -0.55 8.42 8.04 1a5rA5 LYS 17 HA -0.00 0.15 0.68 -0.75 4.32 4.39 1a5rA5 LYS 17 HB2 -0.01 0.05 0.04 -0.04 1.87 1.91 1a5rA5 LYS 17 HB3 -0.02 -0.06 0.09 -0.04 1.79 1.76 1a5rA5 LYS 17 HG2 -0.02 0.01 -0.11 -0.04 1.46 1.31 1a5rA5 LYS 17 HG3 -0.01 -0.02 0.07 -0.04 1.46 1.46 1a5rA5 LYS 17 HD2 -0.04 -0.14 -0.07 -0.04 1.69 1.39 1a5rA5 LYS 17 HD3 -0.04 0.13 0.09 -0.04 1.68 1.82 1a5rA5 LYS 17 HE2 -0.02 -0.01 0.01 -0.04 2.99 2.93 1a5rA5 LYS 17 HE3 -0.02 -0.04 -0.01 -0.04 2.99 2.88 1a5rA5 GLU 18 H 0.00 0.22 0.13 -0.55 8.60 8.41 1a5rA5 GLU 18 HA 0.01 0.02 0.33 -0.75 4.29 3.89 1a5rA5 GLU 18 HB2 0.01 0.05 0.12 -0.04 2.09 2.22 1a5rA5 GLU 18 HB3 0.02 -0.00 0.12 -0.04 1.99 2.08 1a5rA5 GLU 18 HG2 0.03 -0.01 -0.13 -0.04 2.34 2.18 1a5rA5 GLU 18 HG3 0.01 -0.02 0.05 -0.04 2.34 2.34 1a5rA5 GLY 19 H 0.01 0.18 -0.09 -0.55 8.43 7.98 1a5rA5 GLY 19 HA2 0.02 0.17 0.71 -0.51 4.01 4.40 1a5rA5 GLY 19 HA3 0.08 -0.01 0.28 -0.51 4.01 3.86 1a5rA5 GLU 20 H -0.17 0.14 0.10 -0.55 8.60 8.13 1a5rA5 GLU 20 HA -0.14 0.20 0.54 -0.75 4.29 4.14 1a5rA5 GLU 20 HB2 -0.24 -0.03 0.07 -0.04 2.09 1.86 1a5rA5 GLU 20 HB3 -0.22 0.02 0.06 -0.04 1.99 1.81 1a5rA5 GLU 20 HG2 -1.06 -0.01 -0.05 -0.04 2.34 1.18 1a5rA5 GLU 20 HG3 -0.89 -0.06 -0.31 -0.04 2.34 1.03 1a5rA5 TYR 21 H -0.01 -0.02 -0.42 -0.55 8.29 7.29 1a5rA5 TYR 21 HA -0.02 0.25 0.71 -0.75 4.56 4.76 1a5rA5 TYR 21 HB2 -0.01 -0.02 -0.00 -0.04 3.06 2.99 1a5rA5 TYR 21 HB3 -0.01 0.04 -0.14 -0.04 2.98 2.84 1a5rA5 TYR 21 HD2 0.00 -0.02 -0.21 -0.04 7.15 6.89 1a5rA5 TYR 21 HE2 0.01 0.00 -0.05 -0.04 6.85 6.77 1a5rA5 ILE 22 H 0.07 0.72 0.38 -0.55 8.25 8.87 1a5rA5 ILE 22 HA 0.02 0.31 0.93 -0.75 4.18 4.68 1a5rA5 ILE 22 HB -0.01 -0.22 -0.67 -0.04 1.89 0.95 1a5rA5 ILE 22 HG12 -0.05 -0.20 -0.14 -0.04 1.49 1.06 1a5rA5 ILE 22 HG13 -0.05 -0.03 -0.52 -0.04 1.21 0.57 1a5rA5 ILE 22 HG23 -0.01 0.13 -0.38 -0.04 0.93 0.63 1a5rA5 ILE 22 HD13 -0.02 0.03 -0.19 -0.04 0.88 0.66 1a5rA5 LYS 23 H -0.03 0.23 0.04 -0.55 8.42 8.10 1a5rA5 LYS 23 HA -0.11 0.08 0.85 -0.75 4.32 4.39 1a5rA5 LYS 23 HB2 -0.02 -0.06 0.03 -0.04 1.87 1.78 1a5rA5 LYS 23 HB3 -0.03 0.30 0.33 -0.04 1.79 2.35 1a5rA5 LYS 23 HG2 -0.02 -0.04 -0.24 -0.04 1.46 1.12 1a5rA5 LYS 23 HG3 -0.03 -0.01 -0.24 -0.04 1.46 1.14 1a5rA5 LYS 23 HD2 0.00 -0.02 -0.06 -0.04 1.69 1.57 1a5rA5 LYS 23 HD3 0.00 -0.00 -0.03 -0.04 1.68 1.61 1a5rA5 LYS 23 HE2 0.07 -0.02 -0.15 -0.04 2.99 2.84 1a5rA5 LYS 23 HE3 0.05 0.00 -0.17 -0.04 2.99 2.83 1a5rA5 LEU 24 H -0.38 0.67 0.47 -0.55 8.37 8.59 1a5rA5 LEU 24 HA -0.18 0.27 1.09 -0.75 4.35 4.77 1a5rA5 LEU 24 HB2 -0.20 -0.07 -0.19 -0.04 1.64 1.14 1a5rA5 LEU 24 HB3 -0.57 0.00 0.02 -0.04 1.64 1.06 1a5rA5 LEU 24 HG -0.21 0.18 -0.14 -0.04 1.64 1.43 1a5rA5 LEU 24 HD13 0.00 -0.03 -0.18 -0.04 0.93 0.68 1a5rA5 LEU 24 HD23 -0.24 -0.01 -0.40 -0.04 0.89 0.20 1a5rA5 LYS 25 H -0.17 0.58 0.42 -0.55 8.42 8.69 1a5rA5 LYS 25 HA -0.14 0.23 1.17 -0.75 4.32 4.83 1a5rA5 LYS 25 HB2 -0.88 0.05 0.01 -0.04 1.87 1.01 1a5rA5 LYS 25 HB3 0.07 -0.05 -0.11 -0.04 1.79 1.66 1a5rA5 LYS 25 HG2 -0.07 0.08 0.33 -0.04 1.46 1.75 1a5rA5 LYS 25 HG3 -0.07 -0.02 -0.00 -0.04 1.46 1.33 1a5rA5 LYS 25 HD2 0.42 -0.00 -0.06 -0.04 1.69 2.00 1a5rA5 LYS 25 HD3 0.17 0.01 -0.07 -0.04 1.68 1.74 1a5rA5 LYS 25 HE2 -0.01 0.00 -0.09 -0.04 2.99 2.86 1a5rA5 LYS 25 HE3 0.05 -0.02 -0.04 -0.04 2.99 2.94 1a5rA5 VAL 26 H -0.11 0.42 0.32 -0.55 8.24 8.33 1a5rA5 VAL 26 HA -0.07 0.42 1.24 -0.75 4.13 4.97 1a5rA5 VAL 26 HB 0.07 -0.01 -0.02 -0.04 2.12 2.11 1a5rA5 VAL 26 HG13 -0.10 -0.00 -0.25 -0.04 0.97 0.57 1a5rA5 VAL 26 HG23 -0.26 -0.01 -0.03 -0.04 0.95 0.62 1a5rA5 ILE 27 H -0.03 0.47 0.45 -0.55 8.25 8.58 1a5rA5 ILE 27 HA -0.02 0.52 1.21 -0.75 4.18 5.13 1a5rA5 ILE 27 HB -0.02 0.00 0.01 -0.04 1.89 1.84 1a5rA5 ILE 27 HG12 -0.04 0.07 0.11 -0.04 1.49 1.59 1a5rA5 ILE 27 HG13 -0.06 -0.09 0.12 -0.04 1.21 1.15 1a5rA5 ILE 27 HG23 -0.04 -0.03 -0.23 -0.04 0.93 0.59 1a5rA5 ILE 27 HD13 -0.01 0.00 -0.07 -0.04 0.88 0.76 1a5rA5 GLY 28 H -0.02 0.37 0.33 -0.55 8.43 8.56 1a5rA5 GLY 28 HA2 -0.12 0.38 1.18 -0.51 4.01 4.95 1a5rA5 GLY 28 HA3 -0.05 0.02 0.40 -0.51 4.01 3.87 1a5rA5 GLN 29 H -0.17 0.39 0.35 -0.55 8.47 8.49 1a5rA5 GLN 29 HA -0.11 0.08 0.40 -0.75 4.36 3.98 1a5rA5 GLN 29 HB2 -0.19 0.02 0.26 -0.04 2.15 2.20 1a5rA5 GLN 29 HB3 -0.08 0.01 0.17 -0.04 2.02 2.08 1a5rA5 GLN 29 HG2 -0.05 0.02 0.07 -0.04 2.40 2.41 1a5rA5 GLN 29 HG3 -0.08 -0.00 0.11 -0.04 2.39 2.38 1a5rA5 GLN 29 HE21 -0.02 -0.01 -0.05 -0.04 6.97 6.84 1a5rA5 GLN 29 HE22 -0.00 0.05 0.03 -0.04 7.69 7.72 1a5rA5 ASP 30 H -0.05 -0.04 -0.64 -0.55 8.40 7.12 1a5rA5 ASP 30 HA -0.02 0.11 0.41 -0.75 4.63 4.38 1a5rA5 ASP 30 HB2 -0.02 0.06 0.10 -0.04 2.71 2.81 1a5rA5 ASP 30 HB3 -0.03 -0.02 0.05 -0.04 2.70 2.67 1a5rA5 SER 31 H -0.03 0.31 -0.70 -0.55 8.46 7.49 1a5rA5 SER 31 HA -0.01 -0.01 0.25 -0.75 4.49 3.96 1a5rA5 SER 31 HB2 -0.01 -0.02 -0.22 -0.04 3.95 3.67 1a5rA5 SER 31 HB3 -0.01 0.28 0.32 -0.04 3.93 4.48 1a5rA5 SER 32 H -0.01 0.17 -0.00 -0.55 8.46 8.07 1a5rA5 SER 32 HA 0.01 0.22 0.87 -0.75 4.49 4.84 1a5rA5 SER 32 HB2 0.02 -0.16 0.19 -0.04 3.95 3.96 1a5rA5 SER 32 HB3 0.03 0.07 0.00 -0.04 3.93 3.99 1a5rA5 GLU 33 H 0.04 0.26 0.10 -0.55 8.60 8.45 1a5rA5 GLU 33 HA -0.00 0.19 0.97 -0.75 4.29 4.69 1a5rA5 GLU 33 HB2 0.08 -0.01 -0.08 -0.04 2.09 2.03 1a5rA5 GLU 33 HB3 0.09 0.01 0.15 -0.04 1.99 2.21 1a5rA5 GLU 33 HG2 0.38 -0.03 -0.27 -0.04 2.34 2.38 1a5rA5 GLU 33 HG3 0.31 0.02 -0.13 -0.04 2.34 2.50 1a5rA5 ILE 34 H -0.11 0.49 0.21 -0.55 8.25 8.29 1a5rA5 ILE 34 HA 0.08 0.15 0.94 -0.75 4.18 4.59 1a5rA5 ILE 34 HB -0.05 0.01 -0.02 -0.04 1.89 1.79 1a5rA5 ILE 34 HG12 0.13 0.01 0.02 -0.04 1.49 1.60 1a5rA5 ILE 34 HG13 -0.05 0.21 0.40 -0.04 1.21 1.73 1a5rA5 ILE 34 HG23 0.05 0.03 -0.19 -0.04 0.93 0.78 1a5rA5 ILE 34 HD13 -0.18 -0.02 -0.01 -0.04 0.88 0.63 1a5rA5 HIS 35 H 0.24 0.21 0.13 -0.55 8.41 8.45 1a5rA5 HIS 35 HA 0.15 0.17 1.07 -0.75 4.63 5.26 1a5rA5 HIS 35 HB2 0.06 -0.01 0.12 -0.04 3.26 3.40 1a5rA5 HIS 35 HB3 0.04 0.03 -0.03 -0.04 3.20 3.20 1a5rA5 HIS 35 HD2 0.04 0.05 -0.30 -0.04 6.97 6.71 1a5rA5 HIS 35 HE1 -0.01 0.01 -0.11 -0.04 7.75 7.59 1a5rA5 PHE 36 H 0.01 0.68 0.34 -0.55 8.34 8.82 1a5rA5 PHE 36 HA 0.03 0.07 0.61 -0.75 4.62 4.58 1a5rA5 PHE 36 HB2 0.02 -0.01 0.10 -0.04 3.15 3.22 1a5rA5 PHE 36 HB3 0.02 0.07 -0.38 -0.04 3.06 2.74 1a5rA5 PHE 36 HD2 -0.03 -0.03 -0.23 -0.04 7.28 6.95 1a5rA5 PHE 36 HE2 -0.16 -0.04 -0.10 -0.04 7.38 7.03 1a5rA5 PHE 36 HZ -0.26 -0.04 -0.17 -0.04 7.32 6.82 1a5rA5 LYS 37 H 0.09 0.13 0.20 -0.55 8.42 8.29 1a5rA5 LYS 37 HA -0.18 0.11 1.27 -0.75 4.32 4.76 1a5rA5 LYS 37 HB2 0.01 -0.08 0.06 -0.04 1.87 1.82 1a5rA5 LYS 37 HB3 0.02 0.10 -0.14 -0.04 1.79 1.73 1a5rA5 LYS 37 HG2 -0.02 -0.01 -0.26 -0.04 1.46 1.13 1a5rA5 LYS 37 HG3 -0.00 -0.15 -0.21 -0.04 1.46 1.06 1a5rA5 LYS 37 HD2 0.01 0.00 -0.08 -0.04 1.69 1.58 1a5rA5 LYS 37 HD3 0.00 -0.02 -0.05 -0.04 1.68 1.57 1a5rA5 LYS 37 HE2 0.03 0.00 -0.22 -0.04 2.99 2.76 1a5rA5 LYS 37 HE3 0.01 0.02 -0.18 -0.04 2.99 2.80 1a5rA5 VAL 38 H -0.05 0.45 0.33 -0.55 8.24 8.42 1a5rA5 VAL 38 HA 0.17 0.16 0.76 -0.75 4.13 4.47 1a5rA5 VAL 38 HB -0.04 -0.03 -0.10 -0.04 2.12 1.91 1a5rA5 VAL 38 HG13 0.11 0.03 -0.01 -0.04 0.97 1.06 1a5rA5 VAL 38 HG23 0.09 0.12 -0.32 -0.04 0.95 0.80 1a5rA5 LYS 39 H 0.12 0.14 0.11 -0.55 8.42 8.23 1a5rA5 LYS 39 HA -0.13 0.52 1.00 -0.75 4.32 4.96 1a5rA5 LYS 39 HB2 -0.28 0.03 -0.01 -0.04 1.87 1.57 1a5rA5 LYS 39 HB3 -0.25 -0.02 -0.04 -0.04 1.79 1.44 1a5rA5 LYS 39 HG2 0.05 -0.05 0.18 -0.04 1.46 1.60 1a5rA5 LYS 39 HG3 -0.05 -0.07 0.05 -0.04 1.46 1.35 1a5rA5 LYS 39 HD2 -0.06 0.00 -0.01 -0.04 1.69 1.59 1a5rA5 LYS 39 HD3 0.08 0.03 0.00 -0.04 1.68 1.75 1a5rA5 LYS 39 HE2 0.06 0.01 0.03 -0.04 2.99 3.05 1a5rA5 LYS 39 HE3 0.00 -0.04 0.02 -0.04 2.99 2.93 1a5rA5 MET 40 H -0.09 0.52 0.14 -0.55 8.47 8.50 1a5rA5 MET 40 HA -0.07 0.02 0.81 -0.75 4.52 4.53 1a5rA5 MET 40 HB2 -0.03 -0.08 -0.18 -0.04 2.15 1.81 1a5rA5 MET 40 HB3 -0.04 0.15 0.13 -0.04 2.03 2.23 1a5rA5 MET 40 HG2 -0.06 0.05 -0.23 -0.04 2.63 2.34 1a5rA5 MET 40 HG3 -0.03 -0.15 -0.09 -0.04 2.56 2.24 1a5rA5 MET 40 HE3 0.07 -0.07 -0.03 -0.04 2.10 2.03 1a5rA5 THR 41 H -0.10 0.08 -0.02 -0.55 8.28 7.69 1a5rA5 THR 41 HA -0.08 0.26 0.79 -0.75 4.39 4.60 1a5rA5 THR 41 HB -0.09 0.02 0.07 -0.04 4.32 4.28 1a5rA5 THR 41 HG23 -0.12 0.03 -0.12 -0.04 1.22 0.97 1a5rA5 THR 42 H -0.13 -0.07 -0.06 -0.55 8.28 7.48 1a5rA5 THR 42 HA -0.21 0.22 0.74 -0.75 4.39 4.37 1a5rA5 THR 42 HB -0.24 0.05 -0.08 -0.04 4.32 4.01 1a5rA5 THR 42 HG23 -0.21 0.06 0.03 -0.04 1.22 1.05 1a5rA5 HIS 43 H -0.91 0.09 0.08 -0.55 8.41 7.12 1a5rA5 HIS 43 HA -0.28 0.44 0.42 -0.75 4.63 4.45 1a5rA5 HIS 43 HB2 -0.13 -0.05 0.08 -0.04 3.26 3.12 1a5rA5 HIS 43 HB3 -0.22 -0.31 -0.69 -0.04 3.20 1.94 1a5rA5 HIS 43 HD2 -0.06 0.02 0.13 -0.04 6.97 7.02 1a5rA5 HIS 43 HE1 -0.03 0.06 -0.04 -0.04 7.75 7.69 1a5rA5 LEU 44 H -0.36 0.17 0.16 -0.55 8.37 7.79 1a5rA5 LEU 44 HA -0.10 0.15 0.39 -0.75 4.35 4.04 1a5rA5 LEU 44 HB2 -0.09 -0.00 0.09 -0.04 1.64 1.59 1a5rA5 LEU 44 HB3 -0.34 0.11 0.10 -0.04 1.64 1.46 1a5rA5 LEU 44 HG -0.34 -0.21 0.14 -0.04 1.64 1.19 1a5rA5 LEU 44 HD13 -0.18 0.02 -0.28 -0.04 0.93 0.44 1a5rA5 LEU 44 HD23 -1.00 0.02 0.04 -0.04 0.89 -0.09 1a5rA5 LYS 45 H -0.06 0.09 -0.72 -0.55 8.42 7.18 1a5rA5 LYS 45 HA -0.08 0.04 0.34 -0.75 4.32 3.86 1a5rA5 LYS 45 HB2 -0.01 0.03 0.02 -0.04 1.87 1.87 1a5rA5 LYS 45 HB3 -0.02 0.04 0.12 -0.04 1.79 1.89 1a5rA5 LYS 45 HG2 0.06 -0.00 0.03 -0.04 1.46 1.50 1a5rA5 LYS 45 HG3 -0.02 -0.08 -0.00 -0.04 1.46 1.31 1a5rA5 LYS 45 HD2 0.06 0.00 0.03 -0.04 1.69 1.75 1a5rA5 LYS 45 HD3 0.01 0.01 -0.06 -0.04 1.68 1.60 1a5rA5 LYS 45 HE2 0.02 -0.02 0.00 -0.04 2.99 2.96 1a5rA5 LYS 45 HE3 0.06 0.05 0.07 -0.04 2.99 3.13 1a5rA5 LYS 46 H -0.04 0.29 -0.26 -0.55 8.42 7.85 1a5rA5 LYS 46 HA 0.01 0.04 0.37 -0.75 4.32 3.98 1a5rA5 LYS 46 HB2 -0.03 0.07 0.13 -0.04 1.87 1.99 1a5rA5 LYS 46 HB3 -0.00 0.06 0.06 -0.04 1.79 1.87 1a5rA5 LYS 46 HG2 -0.03 -0.02 0.02 -0.04 1.46 1.39 1a5rA5 LYS 46 HG3 -0.07 0.00 0.07 -0.04 1.46 1.42 1a5rA5 LYS 46 HD2 -0.06 0.01 0.04 -0.04 1.69 1.63 1a5rA5 LYS 46 HD3 -0.02 0.03 0.03 -0.04 1.68 1.67 1a5rA5 LYS 46 HE2 -0.06 -0.02 0.01 -0.04 2.99 2.88 1a5rA5 LYS 46 HE3 -0.10 -0.04 0.01 -0.04 2.99 2.83 1a5rA5 LEU 47 H -0.00 0.14 -0.32 -0.55 8.37 7.65 1a5rA5 LEU 47 HA 0.11 0.07 0.37 -0.75 4.35 4.15 1a5rA5 LEU 47 HB2 0.01 0.02 -0.05 -0.04 1.64 1.58 1a5rA5 LEU 47 HB3 0.02 0.06 0.11 -0.04 1.64 1.79 1a5rA5 LEU 47 HG -0.08 0.01 -0.15 -0.04 1.64 1.38 1a5rA5 LEU 47 HD13 0.05 -0.02 -0.42 -0.04 0.93 0.50 1a5rA5 LEU 47 HD23 0.01 0.00 -0.15 -0.04 0.89 0.71 1a5rA5 LYS 48 H -0.00 0.41 -0.04 -0.55 8.42 8.24 1a5rA5 LYS 48 HA 0.20 0.12 0.35 -0.75 4.32 4.24 1a5rA5 LYS 48 HB2 -0.57 0.00 -0.10 -0.04 1.87 1.16 1a5rA5 LYS 48 HB3 -0.21 0.02 -0.04 -0.04 1.79 1.52 1a5rA5 LYS 48 HG2 -0.18 0.06 -0.16 -0.04 1.46 1.14 1a5rA5 LYS 48 HG3 -0.11 -0.08 0.12 -0.04 1.46 1.35 1a5rA5 LYS 48 HD2 -0.23 -0.01 -0.19 -0.04 1.69 1.21 1a5rA5 LYS 48 HD3 -0.86 0.03 -0.16 -0.04 1.68 0.64 1a5rA5 LYS 48 HE2 -0.20 0.01 -0.24 -0.04 2.99 2.52 1a5rA5 LYS 48 HE3 -0.12 -0.10 -0.10 -0.04 2.99 2.63 1a5rA5 GLU 49 H 0.00 0.73 -0.10 -0.55 8.60 8.69 1a5rA5 GLU 49 HA 0.03 -0.05 0.38 -0.75 4.29 3.90 1a5rA5 GLU 49 HB2 0.02 -0.08 0.05 -0.04 2.09 2.04 1a5rA5 GLU 49 HB3 0.00 0.02 0.15 -0.04 1.99 2.12 1a5rA5 GLU 49 HG2 0.03 0.15 0.24 -0.04 2.34 2.72 1a5rA5 GLU 49 HG3 0.04 0.02 -0.12 -0.04 2.34 2.24 1a5rA5 SER 50 H 0.08 0.43 -0.22 -0.55 8.46 8.20 1a5rA5 SER 50 HA 0.05 -0.01 0.40 -0.75 4.49 4.17 1a5rA5 SER 50 HB2 0.14 0.17 0.14 -0.04 3.95 4.36 1a5rA5 SER 50 HB3 0.09 -0.02 0.04 -0.04 3.93 4.00 1a5rA5 TYR 51 H 0.24 0.27 -0.48 -0.55 8.29 7.76 1a5rA5 TYR 51 HA -0.01 0.02 0.36 -0.75 4.56 4.18 1a5rA5 TYR 51 HB2 0.14 0.05 0.05 -0.04 3.06 3.26 1a5rA5 TYR 51 HB3 0.12 -0.01 0.14 -0.04 2.98 3.19 1a5rA5 TYR 51 HD2 0.03 -0.02 -0.11 -0.04 7.15 7.01 1a5rA5 TYR 51 HE2 0.06 -0.03 -0.09 -0.04 6.85 6.76 1a5rA5 CYS 52 H 0.11 0.30 -0.47 -0.55 8.50 7.89 1a5rA5 CYS 52 HA 0.07 0.09 0.37 -0.75 4.58 4.35 1a5rA5 CYS 52 HB2 0.06 0.12 0.32 -0.04 2.97 3.43 1a5rA5 CYS 52 HB3 0.08 -0.16 0.01 -0.04 2.97 2.86 1a5rA5 GLN 53 H 0.02 0.39 0.10 -0.55 8.47 8.43 1a5rA5 GLN 53 HA -0.00 -0.13 0.38 -0.75 4.36 3.86 1a5rA5 GLN 53 HB2 0.01 0.09 0.15 -0.04 2.15 2.35 1a5rA5 GLN 53 HB3 0.00 0.03 0.01 -0.04 2.02 2.03 1a5rA5 GLN 53 HG2 0.01 -0.06 0.08 -0.04 2.40 2.40 1a5rA5 GLN 53 HG3 0.02 -0.00 0.11 -0.04 2.39 2.48 1a5rA5 GLN 53 HE21 0.02 -0.03 0.02 -0.04 6.97 6.93 1a5rA5 GLN 53 HE22 0.01 0.01 0.00 -0.04 7.69 7.67 1a5rA5 ARG 54 H -0.02 0.32 -0.22 -0.55 8.46 7.99 1a5rA5 ARG 54 HA -0.03 0.01 0.36 -0.75 4.34 3.92 1a5rA5 ARG 54 HB2 -0.03 -0.05 0.05 -0.04 1.90 1.82 1a5rA5 ARG 54 HB3 -0.02 0.02 0.14 -0.04 1.80 1.90 1a5rA5 ARG 54 HG2 -0.10 -0.08 -0.03 -0.04 1.67 1.42 1a5rA5 ARG 54 HG3 -0.12 0.03 -0.28 -0.04 1.67 1.26 1a5rA5 ARG 54 HD2 0.02 0.07 -0.14 -0.04 3.22 3.13 1a5rA5 ARG 54 HD3 -0.00 -0.09 -0.09 -0.04 3.22 2.99 1a5rA5 GLN 55 H -0.15 0.16 -0.63 -0.55 8.47 7.30 1a5rA5 GLN 55 HA -0.14 0.01 0.52 -0.75 4.36 4.00 1a5rA5 GLN 55 HB2 -0.38 0.27 0.15 -0.04 2.15 2.15 1a5rA5 GLN 55 HB3 -0.32 -0.14 0.07 -0.04 2.02 1.58 1a5rA5 GLN 55 HG2 -0.43 -0.10 0.03 -0.04 2.40 1.86 1a5rA5 GLN 55 HG3 -1.35 -0.10 0.06 -0.04 2.39 0.97 1a5rA5 GLN 55 HE21 -0.12 -0.03 -0.06 -0.04 6.97 6.72 1a5rA5 GLN 55 HE22 -0.08 -0.03 -0.06 -0.04 7.69 7.48 1a5rA5 GLY 56 H -0.07 0.14 -0.47 -0.55 8.43 7.48 1a5rA5 GLY 56 HA2 -0.02 -0.08 0.33 -0.51 4.01 3.72 1a5rA5 GLY 56 HA3 -0.04 0.14 0.78 -0.51 4.01 4.38 1a5rA5 VAL 57 H 0.00 0.09 0.03 -0.55 8.24 7.81 1a5rA5 VAL 57 HA 0.06 -0.05 0.15 -0.75 4.13 3.53 1a5rA5 VAL 57 HB 0.04 -0.12 0.08 -0.04 2.12 2.09 1a5rA5 VAL 57 HG13 0.03 0.01 0.05 -0.04 0.97 1.01 1a5rA5 VAL 57 HG23 0.02 0.04 0.05 -0.04 0.95 1.01 1a5rA5 PRO 58 HA 0.02 0.11 0.38 -0.51 4.44 4.43 1a5rA5 PRO 58 HB2 0.16 -0.01 -0.19 -0.04 2.28 2.19 1a5rA5 PRO 58 HB3 -0.04 0.05 0.02 -0.04 2.02 2.00 1a5rA5 PRO 58 HG2 0.73 -0.06 -0.07 -0.04 2.03 2.59 1a5rA5 PRO 58 HG3 0.26 0.18 -0.02 -0.04 2.03 2.41 1a5rA5 PRO 58 HD2 0.16 -0.10 0.11 -0.04 3.68 3.81 1a5rA5 PRO 58 HD3 0.06 0.49 -0.13 -0.04 3.65 4.04 1a5rA5 MET 59 H 0.15 0.01 -0.56 -0.55 8.47 7.52 1a5rA5 MET 59 HA 0.15 0.10 0.35 -0.75 4.52 4.36 1a5rA5 MET 59 HB2 0.12 -0.04 0.03 -0.04 2.15 2.21 1a5rA5 MET 59 HB3 0.07 -0.03 -0.01 -0.04 2.03 2.02 1a5rA5 MET 59 HG2 0.05 0.04 -0.22 -0.04 2.63 2.46 1a5rA5 MET 59 HG3 0.08 0.02 0.04 -0.04 2.56 2.66 1a5rA5 MET 59 HE3 0.03 0.00 -0.01 -0.04 2.10 2.08 1a5rA5 ASN 60 H 0.05 0.25 -0.24 -0.55 8.53 8.04 1a5rA5 ASN 60 HA 0.03 0.06 0.49 -0.75 4.76 4.58 1a5rA5 ASN 60 HB2 0.02 -0.03 0.04 -0.04 2.88 2.87 1a5rA5 ASN 60 HB3 0.03 -0.06 0.07 -0.04 2.79 2.79 1a5rA5 ASN 60 HD21 0.03 0.58 0.17 -0.04 7.03 7.76 1a5rA5 ASN 60 HD22 0.01 -0.01 -0.11 -0.04 7.74 7.59 1a5rA5 SER 61 H 0.02 0.09 -0.17 -0.55 8.46 7.85 1a5rA5 SER 61 HA 0.01 0.15 0.92 -0.75 4.49 4.81 1a5rA5 SER 61 HB2 0.00 0.03 -0.02 -0.04 3.95 3.93 1a5rA5 SER 61 HB3 0.00 0.19 0.18 -0.04 3.93 4.27 1a5rA5 LEU 62 H 0.00 0.60 0.23 -0.55 8.37 8.66 1a5rA5 LEU 62 HA -0.05 0.08 0.91 -0.75 4.35 4.54 1a5rA5 LEU 62 HB2 -0.10 -0.11 0.19 -0.04 1.64 1.58 1a5rA5 LEU 62 HB3 -0.26 -0.05 -0.06 -0.04 1.64 1.23 1a5rA5 LEU 62 HG -0.06 -0.02 -0.11 -0.04 1.64 1.40 1a5rA5 LEU 62 HD13 -0.02 0.03 -0.13 -0.04 0.93 0.77 1a5rA5 LEU 62 HD23 -0.07 0.02 -0.06 -0.04 0.89 0.75 1a5rA5 ARG 63 H -0.08 0.17 0.10 -0.55 8.46 8.10 1a5rA5 ARG 63 HA 0.02 0.21 0.91 -0.75 4.34 4.73 1a5rA5 ARG 63 HB2 0.02 0.10 -0.04 -0.04 1.90 1.94 1a5rA5 ARG 63 HB3 0.09 -0.14 0.20 -0.04 1.80 1.92 1a5rA5 ARG 63 HG2 0.04 0.00 -0.10 -0.04 1.67 1.58 1a5rA5 ARG 63 HG3 0.01 0.04 0.04 -0.04 1.67 1.72 1a5rA5 ARG 63 HD2 -0.27 -0.05 -0.08 -0.04 3.22 2.78 1a5rA5 ARG 63 HD3 -0.14 -0.04 -0.05 -0.04 3.22 2.95 1a5rA5 PHE 64 H 0.25 0.19 0.13 -0.55 8.34 8.35 1a5rA5 PHE 64 HA 0.18 0.19 0.89 -0.75 4.62 5.13 1a5rA5 PHE 64 HB2 0.12 -0.00 0.09 -0.04 3.15 3.32 1a5rA5 PHE 64 HB3 0.20 0.02 -0.15 -0.04 3.06 3.08 1a5rA5 PHE 64 HD2 0.14 0.03 -0.17 -0.04 7.28 7.23 1a5rA5 PHE 64 HE2 0.20 -0.01 -0.20 -0.04 7.38 7.32 1a5rA5 PHE 64 HZ 0.23 0.09 -0.17 -0.04 7.32 7.43 1a5rA5 LEU 65 H 0.29 0.68 0.33 -0.55 8.37 9.13 1a5rA5 LEU 65 HA 0.17 0.15 0.73 -0.75 4.35 4.65 1a5rA5 LEU 65 HB2 0.23 -0.04 -0.06 -0.04 1.64 1.73 1a5rA5 LEU 65 HB3 0.31 0.04 0.29 -0.04 1.64 2.24 1a5rA5 LEU 65 HG 0.14 -0.00 -0.28 -0.04 1.64 1.45 1a5rA5 LEU 65 HD13 0.05 0.03 -0.58 -0.04 0.93 0.40 1a5rA5 LEU 65 HD23 0.23 0.04 -0.09 -0.04 0.89 1.03 1a5rA5 PHE 66 H 0.25 0.29 0.16 -0.55 8.34 8.48 1a5rA5 PHE 66 HA 0.09 0.37 1.13 -0.75 4.62 5.45 1a5rA5 PHE 66 HB2 0.11 -0.00 -0.16 -0.04 3.15 3.06 1a5rA5 PHE 66 HB3 0.08 -0.24 0.23 -0.04 3.06 3.09 1a5rA5 PHE 66 HD2 0.08 -0.02 -0.11 -0.04 7.28 7.19 1a5rA5 PHE 66 HE2 0.02 0.08 -0.12 -0.04 7.38 7.32 1a5rA5 PHE 66 HZ -0.01 0.02 -0.09 -0.04 7.32 7.19 1a5rA5 GLU 67 H 0.34 0.08 0.20 -0.55 8.60 8.68 1a5rA5 GLU 67 HA 0.12 0.17 0.50 -0.75 4.29 4.33 1a5rA5 GLU 67 HB2 0.08 0.08 0.13 -0.04 2.09 2.34 1a5rA5 GLU 67 HB3 0.18 -0.01 0.16 -0.04 1.99 2.27 1a5rA5 GLU 67 HG2 0.11 -0.07 0.13 -0.04 2.34 2.47 1a5rA5 GLU 67 HG3 0.06 -0.06 -0.15 -0.04 2.34 2.15 1a5rA5 GLY 68 H 0.12 -0.08 -0.36 -0.55 8.43 7.55 1a5rA5 GLY 68 HA2 0.06 0.07 0.22 -0.51 4.01 3.85 1a5rA5 GLY 68 HA3 0.04 0.17 0.59 -0.51 4.01 4.30 1a5rA5 GLN 69 H 0.06 -0.01 0.04 -0.55 8.47 8.01 1a5rA5 GLN 69 HA -0.01 0.26 0.85 -0.75 4.36 4.70 1a5rA5 GLN 69 HB2 -0.01 0.01 0.12 -0.04 2.15 2.23 1a5rA5 GLN 69 HB3 0.01 0.03 -0.09 -0.04 2.02 1.93 1a5rA5 GLN 69 HG2 0.02 -0.16 -0.06 -0.04 2.40 2.16 1a5rA5 GLN 69 HG3 0.01 0.27 -0.45 -0.04 2.39 2.18 1a5rA5 GLN 69 HE21 -0.00 -0.01 -0.06 -0.04 6.97 6.86 1a5rA5 GLN 69 HE22 -0.01 0.02 -0.02 -0.04 7.69 7.63 1a5rA5 ARG 70 H -0.02 0.13 0.15 -0.55 8.46 8.17 1a5rA5 ARG 70 HA 0.05 0.20 0.56 -0.75 4.34 4.40 1a5rA5 ARG 70 HB2 -0.01 -0.04 0.18 -0.04 1.90 2.00 1a5rA5 ARG 70 HB3 0.02 0.06 0.09 -0.04 1.80 1.93 1a5rA5 ARG 70 HG2 -0.08 0.04 -0.03 -0.04 1.67 1.56 1a5rA5 ARG 70 HG3 -0.09 -0.06 0.09 -0.04 1.67 1.57 1a5rA5 ARG 70 HD2 -0.03 0.02 0.02 -0.04 3.22 3.19 1a5rA5 ARG 70 HD3 -0.10 0.02 -0.00 -0.04 3.22 3.10 1a5rA5 ILE 71 H 0.13 0.44 0.38 -0.55 8.25 8.65 1a5rA5 ILE 71 HA -0.01 0.15 0.91 -0.75 4.18 4.47 1a5rA5 ILE 71 HB -0.01 -0.03 0.14 -0.04 1.89 1.94 1a5rA5 ILE 71 HG12 0.29 -0.00 -0.12 -0.04 1.49 1.62 1a5rA5 ILE 71 HG13 0.14 0.02 -0.05 -0.04 1.21 1.28 1a5rA5 ILE 71 HG23 0.15 -0.04 -0.10 -0.04 0.93 0.89 1a5rA5 ILE 71 HD13 -0.12 0.03 -0.14 -0.04 0.88 0.61 1a5rA5 ALA 72 H -0.03 0.07 0.17 -0.55 8.40 8.07 1a5rA5 ALA 72 HA 0.02 0.26 0.77 -0.75 4.34 4.63 1a5rA5 ALA 72 HB3 0.00 0.00 0.05 -0.04 1.41 1.42 1a5rA5 ASP 73 H -0.02 0.23 0.06 -0.55 8.40 8.12 1a5rA5 ASP 73 HA -0.16 0.16 0.91 -0.75 4.63 4.78 1a5rA5 ASP 73 HB2 -0.06 -0.16 0.15 -0.04 2.71 2.59 1a5rA5 ASP 73 HB3 -0.08 0.11 -0.11 -0.04 2.70 2.58 1a5rA5 ASN 74 H 0.07 0.16 -0.23 -0.55 8.53 7.98 1a5rA5 ASN 74 HA -1.13 0.22 0.89 -0.75 4.76 3.99 1a5rA5 ASN 74 HB2 -0.36 0.07 0.17 -0.04 2.88 2.73 1a5rA5 ASN 74 HB3 -0.21 -0.01 -0.13 -0.04 2.79 2.39 1a5rA5 ASN 74 HD21 -0.02 0.02 -0.13 -0.04 7.03 6.86 1a5rA5 ASN 74 HD22 -0.06 0.03 -0.17 -0.04 7.74 7.49 1a5rA5 HIS 75 H -0.41 0.06 0.03 -0.55 8.41 7.54 1a5rA5 HIS 75 HA -0.00 0.27 0.90 -0.75 4.63 5.05 1a5rA5 HIS 75 HB2 -0.04 -0.09 0.03 -0.04 3.26 3.13 1a5rA5 HIS 75 HB3 -0.07 0.11 -0.12 -0.04 3.20 3.08 1a5rA5 HIS 75 HD2 -0.13 -0.30 -0.13 -0.04 6.97 6.36 1a5rA5 HIS 75 HE1 -0.45 0.07 -0.01 -0.04 7.75 7.32 1a5rA5 THR 76 H 0.09 0.12 0.08 -0.55 8.28 8.02 1a5rA5 THR 76 HA -0.05 0.29 0.82 -0.75 4.39 4.69 1a5rA5 THR 76 HB -0.00 0.11 -0.05 -0.04 4.32 4.33 1a5rA5 THR 76 HG23 -0.06 0.05 -0.36 -0.04 1.22 0.82 1a5rA5 PRO 77 HA 0.03 0.18 0.31 -0.51 4.44 4.45 1a5rA5 PRO 77 HB2 0.02 0.05 -0.06 -0.04 2.28 2.26 1a5rA5 PRO 77 HB3 0.02 0.11 0.09 -0.04 2.02 2.20 1a5rA5 PRO 77 HG2 0.03 0.02 0.08 -0.04 2.03 2.12 1a5rA5 PRO 77 HG3 0.02 0.12 0.08 -0.04 2.03 2.20 1a5rA5 PRO 77 HD2 0.05 -0.18 0.24 -0.04 3.68 3.75 1a5rA5 PRO 77 HD3 0.02 0.26 0.14 -0.04 3.65 4.03 1a5rA5 LYS 78 H 0.08 -0.07 -0.36 -0.55 8.42 7.52 1a5rA5 LYS 78 HA 0.03 0.14 0.38 -0.75 4.32 4.11 1a5rA5 LYS 78 HB2 0.03 0.02 0.08 -0.04 1.87 1.96 1a5rA5 LYS 78 HB3 0.10 -0.23 0.08 -0.04 1.79 1.70 1a5rA5 LYS 78 HG2 -0.05 0.05 -0.21 -0.04 1.46 1.20 1a5rA5 LYS 78 HG3 -0.03 0.07 0.01 -0.04 1.46 1.46 1a5rA5 LYS 78 HD2 -0.10 0.06 -0.01 -0.04 1.69 1.60 1a5rA5 LYS 78 HD3 -0.16 -0.06 -0.00 -0.04 1.68 1.42 1a5rA5 LYS 78 HE2 -0.34 -0.01 -0.01 -0.04 2.99 2.60 1a5rA5 LYS 78 HE3 -0.53 -0.06 -0.03 -0.04 2.99 2.33 1a5rA5 GLU 79 H 0.28 -0.04 -0.06 -0.55 8.60 8.23 1a5rA5 GLU 79 HA 0.14 0.29 0.88 -0.75 4.29 4.85 1a5rA5 GLU 79 HB2 0.25 -0.06 0.04 -0.04 2.09 2.28 1a5rA5 GLU 79 HB3 0.34 0.04 0.07 -0.04 1.99 2.40 1a5rA5 GLU 79 HG2 -0.07 -0.11 -0.21 -0.04 2.34 1.92 1a5rA5 GLU 79 HG3 -0.02 -0.07 0.01 -0.04 2.34 2.22 1a5rA5 LEU 80 H 0.14 -0.03 -0.06 -0.55 8.37 7.88 1a5rA5 LEU 80 HA 0.13 0.07 0.56 -0.75 4.35 4.35 1a5rA5 LEU 80 HB2 -0.03 -0.02 0.22 -0.04 1.64 1.76 1a5rA5 LEU 80 HB3 -0.04 0.11 0.07 -0.04 1.64 1.74 1a5rA5 LEU 80 HG -0.09 0.00 0.01 -0.04 1.64 1.53 1a5rA5 LEU 80 HD13 -0.44 -0.09 -0.09 -0.04 0.93 0.27 1a5rA5 LEU 80 HD23 -0.30 -0.05 0.10 -0.04 0.89 0.61 1a5rA5 GLY 81 H 0.07 0.00 -0.63 -0.55 8.43 7.33 1a5rA5 GLY 81 HA2 0.02 -0.01 0.19 -0.51 4.01 3.69 1a5rA5 GLY 81 HA3 0.04 0.04 0.19 -0.51 4.01 3.77 1a5rA5 MET 82 H 0.07 0.02 -0.88 -0.55 8.47 7.13 1a5rA5 MET 82 HA 0.02 -0.04 0.44 -0.75 4.52 4.19 1a5rA5 MET 82 HB2 0.05 -0.01 0.03 -0.04 2.15 2.18 1a5rA5 MET 82 HB3 0.01 -0.17 0.07 -0.04 2.03 1.90 1a5rA5 MET 82 HG2 0.07 -0.02 0.02 -0.04 2.63 2.66 1a5rA5 MET 82 HG3 0.03 0.10 0.19 -0.04 2.56 2.84 1a5rA5 MET 82 HE3 0.03 0.02 -0.20 -0.04 2.10 1.91 1a5rA5 GLU 83 H 0.01 0.08 0.24 -0.55 8.60 8.37 1a5rA5 GLU 83 HA -0.01 0.26 0.75 -0.75 4.29 4.53 1a5rA5 GLU 83 HB2 -0.01 0.02 0.13 -0.04 2.09 2.18 1a5rA5 GLU 83 HB3 -0.00 0.11 0.04 -0.04 1.99 2.09 1a5rA5 GLU 83 HG2 0.00 -0.06 -0.12 -0.04 2.34 2.12 1a5rA5 GLU 83 HG3 0.00 0.01 0.00 -0.04 2.34 2.31 1a5rA5 GLU 84 H -0.00 -0.13 0.07 -0.55 8.60 7.99 1a5rA5 GLU 84 HA -0.00 0.01 0.79 -0.75 4.29 4.34 1a5rA5 GLU 84 HB2 0.00 -0.02 -0.02 -0.04 2.09 2.01 1a5rA5 GLU 84 HB3 0.00 -0.01 0.15 -0.04 1.99 2.09 1a5rA5 GLU 84 HG2 0.02 0.29 0.27 -0.04 2.34 2.88 1a5rA5 GLU 84 HG3 0.01 -0.10 -0.58 -0.04 2.34 1.63 1a5rA5 GLU 85 H -0.01 -0.09 0.07 -0.55 8.60 8.02 1a5rA5 GLU 85 HA -0.03 0.37 1.01 -0.75 4.29 4.88 1a5rA5 GLU 85 HB2 -0.01 -0.08 0.16 -0.04 2.09 2.12 1a5rA5 GLU 85 HB3 -0.02 0.03 0.03 -0.04 1.99 1.99 1a5rA5 GLU 85 HG2 -0.01 -0.13 -0.58 -0.04 2.34 1.58 1a5rA5 GLU 85 HG3 -0.01 -0.01 -0.06 -0.04 2.34 2.22 1a5rA5 ASP 86 H -0.08 0.68 0.32 -0.55 8.40 8.78 1a5rA5 ASP 86 HA -0.10 0.16 0.90 -0.75 4.63 4.83 1a5rA5 ASP 86 HB2 -0.02 0.00 -0.34 -0.04 2.71 2.31 1a5rA5 ASP 86 HB3 -0.11 -0.08 -0.02 -0.04 2.70 2.45 1a5rA5 VAL 87 H -0.31 0.21 0.16 -0.55 8.24 7.75 1a5rA5 VAL 87 HA -0.18 0.24 1.11 -0.75 4.13 4.55 1a5rA5 VAL 87 HB -0.09 -0.03 -0.07 -0.04 2.12 1.88 1a5rA5 VAL 87 HG13 -0.14 -0.01 0.07 -0.04 0.97 0.85 1a5rA5 VAL 87 HG23 -0.06 0.02 -0.02 -0.04 0.95 0.84 1a5rA5 ILE 88 H -0.15 0.62 0.39 -0.55 8.25 8.57 1a5rA5 ILE 88 HA -0.12 0.35 1.12 -0.75 4.18 4.78 1a5rA5 ILE 88 HB 0.02 -0.04 0.01 -0.04 1.89 1.84 1a5rA5 ILE 88 HG12 0.34 -0.08 -0.16 -0.04 1.49 1.54 1a5rA5 ILE 88 HG13 -0.77 0.15 -0.21 -0.04 1.21 0.33 1a5rA5 ILE 88 HG23 0.42 0.03 -0.14 -0.04 0.93 1.20 1a5rA5 ILE 88 HD13 -0.23 0.00 -0.35 -0.04 0.88 0.26 1a5rA5 GLU 89 H 0.12 0.60 0.33 -0.55 8.60 9.10 1a5rA5 GLU 89 HA -0.00 0.20 1.14 -0.75 4.29 4.87 1a5rA5 GLU 89 HB2 0.19 -0.07 0.12 -0.04 2.09 2.29 1a5rA5 GLU 89 HB3 -0.02 0.03 0.03 -0.04 1.99 1.98 1a5rA5 GLU 89 HG2 0.02 0.00 -0.07 -0.04 2.34 2.25 1a5rA5 GLU 89 HG3 -0.01 0.06 -0.15 -0.04 2.34 2.21 1a5rA5 VAL 90 H -0.06 0.68 0.39 -0.55 8.24 8.70 1a5rA5 VAL 90 HA 0.07 0.40 1.28 -0.75 4.13 5.13 1a5rA5 VAL 90 HB -0.18 -0.10 -0.07 -0.04 2.12 1.72 1a5rA5 VAL 90 HG13 -0.79 -0.06 -0.18 -0.04 0.97 -0.10 1a5rA5 VAL 90 HG23 0.01 -0.01 -0.17 -0.04 0.95 0.74 1a5rA5 TYR 91 H 0.28 0.44 0.27 -0.55 8.29 8.73 1a5rA5 TYR 91 HA -0.03 0.08 0.92 -0.75 4.56 4.77 1a5rA5 TYR 91 HB2 -0.03 -0.03 0.19 -0.04 3.06 3.15 1a5rA5 TYR 91 HB3 -0.02 0.06 0.02 -0.04 2.98 3.00 1a5rA5 TYR 91 HD2 -0.01 0.02 -0.09 -0.04 7.15 7.03 1a5rA5 TYR 91 HE2 0.01 0.03 -0.11 -0.04 6.85 6.74 1a5rA5 GLN 92 H -0.04 0.09 0.18 -0.55 8.47 8.15 1a5rA5 GLN 92 HA -0.01 0.20 0.85 -0.75 4.36 4.65 1a5rA5 GLN 92 HB2 -0.03 -0.06 0.19 -0.04 2.15 2.21 1a5rA5 GLN 92 HB3 -0.02 0.13 0.04 -0.04 2.02 2.12 1a5rA5 GLN 92 HG2 -0.06 0.07 -0.06 -0.04 2.40 2.30 1a5rA5 GLN 92 HG3 -0.07 -0.10 -0.10 -0.04 2.39 2.08 1a5rA5 GLN 92 HE21 -0.05 0.06 -0.05 -0.04 6.97 6.89 1a5rA5 GLN 92 HE22 -0.03 0.05 -0.03 -0.04 7.69 7.64 1a5rA5 GLU 93 H 0.01 0.45 0.34 -0.55 8.60 8.86 1a5rA5 GLU 93 HA 0.02 0.17 0.85 -0.75 4.29 4.58 1a5rA5 GLU 93 HB2 0.04 -0.03 -0.24 -0.04 2.09 1.83 1a5rA5 GLU 93 HB3 0.02 0.04 -0.01 -0.04 1.99 2.00 1a5rA5 GLU 93 HG2 0.02 0.01 0.17 -0.04 2.34 2.50 1a5rA5 GLU 93 HG3 0.03 -0.03 0.01 -0.04 2.34 2.30 1a5rA5 GLN 94 H 0.01 0.25 0.26 -0.55 8.47 8.45 1a5rA5 GLN 94 HA 0.01 0.15 1.00 -0.75 4.36 4.77 1a5rA5 GLN 94 HB2 0.01 -0.03 0.28 -0.04 2.15 2.37 1a5rA5 GLN 94 HB3 0.02 -0.08 0.06 -0.04 2.02 1.98 1a5rA5 GLN 94 HG2 0.01 0.04 -0.09 -0.04 2.40 2.32 1a5rA5 GLN 94 HG3 0.01 -0.06 -0.12 -0.04 2.39 2.18 1a5rA5 GLN 94 HE21 0.01 -0.08 -0.06 -0.04 6.97 6.79 1a5rA5 GLN 94 HE22 0.01 0.03 0.04 -0.04 7.69 7.73 1a5rA5 THR 95 H 0.02 0.15 0.15 -0.55 8.28 8.04 1a5rA5 THR 95 HA 0.00 0.19 0.82 -0.75 4.39 4.65 1a5rA5 THR 95 HB 0.00 0.01 0.08 -0.04 4.32 4.37 1a5rA5 THR 95 HG23 0.00 -0.00 -0.21 -0.04 1.22 0.97 1a5rA5 GLY 96 H 0.03 -0.10 0.01 -0.55 8.43 7.82 1a5rA5 GLY 96 HA2 0.05 -0.04 0.29 -0.51 4.01 3.81 1a5rA5 GLY 96 HA3 0.03 0.16 0.47 -0.51 4.01 4.16 1a5rA5 GLY 97 H 0.07 0.07 0.13 -0.55 8.43 8.16 1a5rA5 GLY 97 HA2 -0.05 0.05 0.34 -0.51 4.01 3.84 1a5rA5 GLY 97 HA3 -0.02 0.18 0.48 -0.51 4.01 4.14 1a5rA5 HIS 98 H 0.19 0.01 0.01 -0.55 8.41 8.08 1a5rA5 HIS 98 HA 0.00 0.10 0.31 -0.75 4.63 4.29 1a5rA5 HIS 98 HB2 0.00 0.03 0.06 -0.04 3.26 3.32 1a5rA5 HIS 98 HB3 0.00 -0.03 0.08 -0.04 3.20 3.20 1a5rA5 HIS 98 HD2 0.00 0.01 -0.21 -0.04 6.97 6.73 1a5rA5 HIS 98 HE1 0.00 0.03 -0.00 -0.04 7.75 7.73 1a5rA5 SER 99 H -0.77 0.05 -0.35 -0.55 8.46 6.85 1a5rA5 SER 99 HA -0.13 0.21 0.73 -0.75 4.49 4.55 1a5rA5 SER 99 HB2 -0.11 -0.07 0.05 -0.04 3.95 3.77 1a5rA5 SER 99 HB3 -0.11 0.08 -0.23 -0.04 3.93 3.62 1a5rA5 THR 100 H -0.08 0.13 0.10 -0.55 8.28 7.88 1a5rA5 THR 100 HA -0.06 0.13 0.38 -0.75 4.39 4.08 1a5rA5 THR 100 HB -0.04 -0.08 0.09 -0.04 4.32 4.25 1a5rA5 THR 100 HG23 -0.03 0.01 -0.03 -0.04 1.22 1.13 1a5rA5 VAL 101 H -0.07 -0.01 -0.25 -0.55 8.24 7.35 1a5rA5 VAL 101 HA -0.03 0.01 0.12 -0.75 4.13 3.48 1a5rA5 VAL 101 HB -0.07 0.24 -0.36 -0.04 2.12 1.89 1a5rA5 VAL 101 HG13 -0.01 -0.01 0.02 -0.04 0.97 0.93 1a5rA5 VAL 101 HG23 -0.12 0.01 -0.18 -0.04 0.95 0.62