============================================================================= 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 76.938 3.267 -13.265 -99.200 -91.000 HIS 37 0.900 84.640 12.827 -0.630 -99.200 -91.000 PHE 38 1.000 85.520 5.728 -4.959 -99.200 -91.000 HIS 45 0.900 78.429 -9.581 -3.339 -99.200 -91.000 TYR 53 0.840 90.296 3.858 -1.477 -99.200 -91.000 PHE 66 1.000 88.465 -1.672 1.558 -99.200 -91.000 PHE 68 1.000 80.405 -0.039 2.885 -99.200 -91.000 HIS 77 0.900 78.057 -5.910 2.900 -99.200 -91.000 TYR 93 0.840 90.086 2.421 10.520 -99.200 -91.000 HIS 100 0.900 107.128 8.671 1.704 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1a5rA2 GLY -1 HA2 0.00 -0.02 0.14 -0.51 4.01 3.62 1a5rA2 GLY -1 HA3 0.00 -0.05 0.20 -0.51 4.01 3.65 1a5rA2 SER 0 H 0.00 0.23 0.11 -0.55 8.46 8.26 1a5rA2 SER 0 HA 0.00 0.13 0.90 -0.75 4.49 4.76 1a5rA2 SER 0 HB2 0.00 -0.14 0.08 -0.04 3.95 3.85 1a5rA2 SER 0 HB3 0.00 0.05 -0.09 -0.04 3.93 3.86 1a5rA2 MET 1 H 0.00 0.12 0.15 -0.55 8.47 8.19 1a5rA2 MET 1 HA 0.00 0.09 0.41 -0.75 4.52 4.27 1a5rA2 MET 1 HB2 0.00 -0.05 0.11 -0.04 2.15 2.18 1a5rA2 MET 1 HB3 0.00 0.01 0.05 -0.04 2.03 2.05 1a5rA2 MET 1 HG2 0.00 -0.01 0.09 -0.04 2.63 2.67 1a5rA2 MET 1 HG3 0.00 0.00 0.04 -0.04 2.56 2.56 1a5rA2 MET 1 HE3 0.00 0.00 -0.03 -0.04 2.10 2.03 1a5rA2 SER 2 H 0.00 -0.03 -0.17 -0.55 8.46 7.72 1a5rA2 SER 2 HA 0.00 0.04 0.45 -0.75 4.49 4.23 1a5rA2 SER 2 HB2 0.00 0.08 0.04 -0.04 3.95 4.04 1a5rA2 SER 2 HB3 0.00 -0.08 0.06 -0.04 3.93 3.87 1a5rA2 ASP 3 H 0.00 0.09 0.13 -0.55 8.40 8.08 1a5rA2 ASP 3 HA 0.00 0.24 0.67 -0.75 4.63 4.79 1a5rA2 ASP 3 HB2 0.00 -0.00 0.16 -0.04 2.71 2.83 1a5rA2 ASP 3 HB3 0.00 0.06 0.06 -0.04 2.70 2.78 1a5rA2 GLN 4 H 0.00 0.03 -0.33 -0.55 8.47 7.63 1a5rA2 GLN 4 HA 0.00 0.18 0.86 -0.75 4.36 4.65 1a5rA2 GLN 4 HB2 0.00 -0.00 -0.02 -0.04 2.15 2.09 1a5rA2 GLN 4 HB3 0.00 -0.00 -0.07 -0.04 2.02 1.91 1a5rA2 GLN 4 HG2 0.00 -0.08 0.00 -0.04 2.40 2.28 1a5rA2 GLN 4 HG3 0.00 0.05 -0.35 -0.04 2.39 2.05 1a5rA2 GLN 4 HE21 0.00 0.03 -0.04 -0.04 6.97 6.92 1a5rA2 GLN 4 HE22 0.00 -0.04 -0.02 -0.04 7.69 7.59 1a5rA2 GLU 5 H 0.00 0.15 0.13 -0.55 8.60 8.33 1a5rA2 GLU 5 HA 0.00 0.12 0.41 -0.75 4.29 4.06 1a5rA2 GLU 5 HB2 0.00 -0.03 0.16 -0.04 2.09 2.18 1a5rA2 GLU 5 HB3 0.00 0.02 0.02 -0.04 1.99 1.99 1a5rA2 GLU 5 HG2 0.00 -0.02 0.02 -0.04 2.34 2.30 1a5rA2 GLU 5 HG3 0.00 0.01 0.04 -0.04 2.34 2.35 1a5rA2 ALA 6 H 0.00 0.08 -0.07 -0.55 8.40 7.87 1a5rA2 ALA 6 HA 0.00 0.04 0.23 -0.75 4.34 3.85 1a5rA2 ALA 6 HB3 0.00 0.01 -0.14 -0.04 1.41 1.25 1a5rA2 LYS 7 H 0.00 0.19 0.10 -0.55 8.42 8.15 1a5rA2 LYS 7 HA -0.00 0.26 0.89 -0.75 4.32 4.71 1a5rA2 LYS 7 HB2 -0.00 -0.02 0.18 -0.04 1.87 1.99 1a5rA2 LYS 7 HB3 -0.00 -0.01 0.08 -0.04 1.79 1.81 1a5rA2 LYS 7 HG2 -0.00 0.08 -0.07 -0.04 1.46 1.43 1a5rA2 LYS 7 HG3 0.00 -0.06 -0.14 -0.04 1.46 1.21 1a5rA2 LYS 7 HD2 0.00 0.03 -0.03 -0.04 1.69 1.65 1a5rA2 LYS 7 HD3 0.00 0.01 0.00 -0.04 1.68 1.65 1a5rA2 LYS 7 HE2 -0.00 -0.04 0.01 -0.04 2.99 2.91 1a5rA2 LYS 7 HE3 -0.00 0.02 0.01 -0.04 2.99 2.98 1a5rA2 PRO 8 HA -0.00 0.09 0.34 -0.51 4.44 4.36 1a5rA2 PRO 8 HB2 -0.00 0.08 -0.03 -0.04 2.28 2.29 1a5rA2 PRO 8 HB3 -0.00 0.06 0.09 -0.04 2.02 2.13 1a5rA2 PRO 8 HG2 -0.00 0.06 0.09 -0.04 2.03 2.14 1a5rA2 PRO 8 HG3 -0.00 0.09 0.08 -0.04 2.03 2.16 1a5rA2 PRO 8 HD2 -0.00 0.08 0.26 -0.04 3.68 3.98 1a5rA2 PRO 8 HD3 -0.00 0.32 0.24 -0.04 3.65 4.17 1a5rA2 SER 9 H -0.00 0.07 -0.30 -0.55 8.46 7.68 1a5rA2 SER 9 HA -0.00 0.13 0.37 -0.75 4.49 4.23 1a5rA2 SER 9 HB2 -0.00 -0.09 0.03 -0.04 3.95 3.85 1a5rA2 SER 9 HB3 -0.00 0.12 -0.01 -0.04 3.93 4.00 1a5rA2 THR 10 H -0.00 0.04 -0.30 -0.55 8.28 7.47 1a5rA2 THR 10 HA -0.00 0.05 0.37 -0.75 4.39 4.05 1a5rA2 THR 10 HB -0.00 0.09 0.12 -0.04 4.32 4.49 1a5rA2 THR 10 HG23 0.00 -0.00 -0.06 -0.04 1.22 1.12 1a5rA2 GLU 11 H -0.00 0.26 -0.25 -0.55 8.60 8.07 1a5rA2 GLU 11 HA -0.00 -0.01 0.35 -0.75 4.29 3.87 1a5rA2 GLU 11 HB2 -0.00 -0.03 0.07 -0.04 2.09 2.08 1a5rA2 GLU 11 HB3 -0.00 0.12 0.11 -0.04 1.99 2.18 1a5rA2 GLU 11 HG2 -0.00 0.00 -0.12 -0.04 2.34 2.18 1a5rA2 GLU 11 HG3 -0.00 -0.03 0.03 -0.04 2.34 2.31 1a5rA2 ASP 12 H -0.00 0.37 -0.32 -0.55 8.40 7.90 1a5rA2 ASP 12 HA -0.00 0.05 0.76 -0.75 4.63 4.69 1a5rA2 ASP 12 HB2 -0.00 -0.06 0.02 -0.04 2.71 2.63 1a5rA2 ASP 12 HB3 -0.00 0.07 0.15 -0.04 2.70 2.88 1a5rA2 LEU 13 H -0.00 0.14 0.13 -0.55 8.37 8.08 1a5rA2 LEU 13 HA -0.01 -0.05 0.33 -0.75 4.35 3.86 1a5rA2 LEU 13 HB2 -0.01 0.23 -0.23 -0.04 1.64 1.59 1a5rA2 LEU 13 HB3 -0.01 0.02 0.17 -0.04 1.64 1.77 1a5rA2 LEU 13 HG -0.01 -0.10 -0.11 -0.04 1.64 1.38 1a5rA2 LEU 13 HD13 -0.01 -0.01 -0.03 -0.04 0.93 0.84 1a5rA2 LEU 13 HD23 -0.01 -0.00 0.06 -0.04 0.89 0.90 1a5rA2 GLY 14 H -0.00 0.15 -0.29 -0.55 8.43 7.74 1a5rA2 GLY 14 HA2 -0.00 0.12 0.29 -0.51 4.01 3.91 1a5rA2 GLY 14 HA3 -0.00 -0.03 0.36 -0.51 4.01 3.83 1a5rA2 ASP 15 H -0.00 -0.02 -0.17 -0.55 8.40 7.66 1a5rA2 ASP 15 HA -0.00 -0.01 0.38 -0.75 4.63 4.24 1a5rA2 ASP 15 HB2 -0.00 -0.05 0.08 -0.04 2.71 2.69 1a5rA2 ASP 15 HB3 -0.01 -0.03 0.04 -0.04 2.70 2.66 1a5rA2 LYS 16 H -0.01 0.12 0.20 -0.55 8.42 8.18 1a5rA2 LYS 16 HA -0.01 0.17 0.86 -0.75 4.32 4.59 1a5rA2 LYS 16 HB2 -0.01 0.16 -0.05 -0.04 1.87 1.94 1a5rA2 LYS 16 HB3 -0.01 -0.08 0.11 -0.04 1.79 1.77 1a5rA2 LYS 16 HG2 -0.01 -0.00 -0.22 -0.04 1.46 1.19 1a5rA2 LYS 16 HG3 -0.01 0.04 -0.01 -0.04 1.46 1.44 1a5rA2 LYS 16 HD2 -0.00 0.01 -0.03 -0.04 1.69 1.63 1a5rA2 LYS 16 HD3 -0.00 -0.06 -0.08 -0.04 1.68 1.50 1a5rA2 LYS 16 HE2 -0.00 -0.04 -0.05 -0.04 2.99 2.85 1a5rA2 LYS 16 HE3 -0.01 0.03 -0.10 -0.04 2.99 2.87 1a5rA2 LYS 17 H -0.02 0.21 0.05 -0.55 8.42 8.10 1a5rA2 LYS 17 HA -0.02 0.15 0.85 -0.75 4.32 4.55 1a5rA2 LYS 17 HB2 -0.03 0.04 -0.15 -0.04 1.87 1.69 1a5rA2 LYS 17 HB3 -0.04 -0.04 -0.00 -0.04 1.79 1.67 1a5rA2 LYS 17 HG2 -0.04 -0.06 -0.37 -0.04 1.46 0.95 1a5rA2 LYS 17 HG3 -0.03 0.03 0.01 -0.04 1.46 1.42 1a5rA2 LYS 17 HD2 -0.06 -0.02 -0.10 -0.04 1.69 1.47 1a5rA2 LYS 17 HD3 -0.09 -0.19 -0.25 -0.04 1.68 1.11 1a5rA2 LYS 17 HE2 -0.07 0.25 -0.01 -0.04 2.99 3.12 1a5rA2 LYS 17 HE3 -0.05 0.14 -0.01 -0.04 2.99 3.04 1a5rA2 GLU 18 H -0.01 0.15 0.11 -0.55 8.60 8.30 1a5rA2 GLU 18 HA -0.00 0.05 0.38 -0.75 4.29 3.96 1a5rA2 GLU 18 HB2 -0.00 -0.01 0.12 -0.04 2.09 2.16 1a5rA2 GLU 18 HB3 0.00 -0.00 0.11 -0.04 1.99 2.06 1a5rA2 GLU 18 HG2 0.01 -0.02 -0.02 -0.04 2.34 2.27 1a5rA2 GLU 18 HG3 0.01 0.02 -0.15 -0.04 2.34 2.18 1a5rA2 GLY 19 H -0.01 0.17 -0.08 -0.55 8.43 7.96 1a5rA2 GLY 19 HA2 -0.01 0.14 0.71 -0.51 4.01 4.35 1a5rA2 GLY 19 HA3 0.03 0.03 0.28 -0.51 4.01 3.83 1a5rA2 GLU 20 H -0.11 0.15 0.11 -0.55 8.60 8.21 1a5rA2 GLU 20 HA -0.17 0.10 0.35 -0.75 4.29 3.81 1a5rA2 GLU 20 HB2 -0.36 -0.05 0.07 -0.04 2.09 1.72 1a5rA2 GLU 20 HB3 -0.23 0.04 0.11 -0.04 1.99 1.87 1a5rA2 GLU 20 HG2 -0.58 -0.06 0.04 -0.04 2.34 1.69 1a5rA2 GLU 20 HG3 -1.88 -0.01 -0.37 -0.04 2.34 0.04 1a5rA2 TYR 21 H -0.04 -0.04 -0.43 -0.55 8.29 7.23 1a5rA2 TYR 21 HA -0.03 0.33 0.77 -0.75 4.56 4.88 1a5rA2 TYR 21 HB2 -0.01 -0.04 -0.01 -0.04 3.06 2.95 1a5rA2 TYR 21 HB3 -0.02 0.04 -0.15 -0.04 2.98 2.80 1a5rA2 TYR 21 HD2 -0.01 -0.05 -0.37 -0.04 7.15 6.68 1a5rA2 TYR 21 HE2 -0.00 -0.01 -0.06 -0.04 6.85 6.74 1a5rA2 ILE 22 H 0.07 0.52 0.32 -0.55 8.25 8.61 1a5rA2 ILE 22 HA 0.01 0.38 0.94 -0.75 4.18 4.76 1a5rA2 ILE 22 HB -0.02 -0.20 -0.49 -0.04 1.89 1.14 1a5rA2 ILE 22 HG12 -0.06 -0.20 -0.19 -0.04 1.49 0.99 1a5rA2 ILE 22 HG13 -0.06 -0.03 -0.40 -0.04 1.21 0.68 1a5rA2 ILE 22 HG23 -0.02 -0.04 -0.50 -0.04 0.93 0.33 1a5rA2 ILE 22 HD13 -0.03 0.03 -0.17 -0.04 0.88 0.67 1a5rA2 LYS 23 H -0.02 0.05 -0.15 -0.55 8.42 7.75 1a5rA2 LYS 23 HA -0.07 0.11 0.75 -0.75 4.32 4.36 1a5rA2 LYS 23 HB2 -0.01 -0.05 0.04 -0.04 1.87 1.80 1a5rA2 LYS 23 HB3 -0.02 0.37 0.32 -0.04 1.79 2.42 1a5rA2 LYS 23 HG2 0.00 -0.03 -0.05 -0.04 1.46 1.34 1a5rA2 LYS 23 HG3 -0.01 0.07 -0.25 -0.04 1.46 1.24 1a5rA2 LYS 23 HD2 0.01 -0.03 -0.16 -0.04 1.69 1.48 1a5rA2 LYS 23 HD3 0.00 -0.00 -0.05 -0.04 1.68 1.58 1a5rA2 LYS 23 HE2 0.00 -0.01 -0.08 -0.04 2.99 2.87 1a5rA2 LYS 23 HE3 0.08 -0.02 -0.20 -0.04 2.99 2.81 1a5rA2 LEU 24 H -0.29 0.75 0.45 -0.55 8.37 8.74 1a5rA2 LEU 24 HA -0.16 0.21 1.03 -0.75 4.35 4.68 1a5rA2 LEU 24 HB2 -0.24 -0.08 -0.16 -0.04 1.64 1.13 1a5rA2 LEU 24 HB3 -0.70 0.01 0.02 -0.04 1.64 0.93 1a5rA2 LEU 24 HG -0.20 0.04 -0.17 -0.04 1.64 1.27 1a5rA2 LEU 24 HD13 -0.05 -0.03 -0.16 -0.04 0.93 0.65 1a5rA2 LEU 24 HD23 -0.29 0.00 -0.46 -0.04 0.89 0.11 1a5rA2 LYS 25 H -0.12 0.56 0.38 -0.55 8.42 8.68 1a5rA2 LYS 25 HA 0.07 0.22 1.18 -0.75 4.32 5.04 1a5rA2 LYS 25 HB2 -0.13 0.06 0.03 -0.04 1.87 1.78 1a5rA2 LYS 25 HB3 0.24 -0.07 -0.10 -0.04 1.79 1.82 1a5rA2 LYS 25 HG2 -0.00 0.13 0.30 -0.04 1.46 1.85 1a5rA2 LYS 25 HG3 0.01 -0.04 0.08 -0.04 1.46 1.47 1a5rA2 LYS 25 HD2 0.40 -0.00 -0.06 -0.04 1.69 1.99 1a5rA2 LYS 25 HD3 0.16 0.00 -0.03 -0.04 1.68 1.77 1a5rA2 LYS 25 HE2 0.01 -0.00 -0.02 -0.04 2.99 2.94 1a5rA2 LYS 25 HE3 0.04 -0.02 -0.01 -0.04 2.99 2.96 1a5rA2 VAL 26 H -0.08 0.41 0.32 -0.55 8.24 8.35 1a5rA2 VAL 26 HA -0.12 0.44 1.23 -0.75 4.13 4.93 1a5rA2 VAL 26 HB -0.14 -0.00 -0.05 -0.04 2.12 1.89 1a5rA2 VAL 26 HG13 -0.08 0.01 -0.34 -0.04 0.97 0.51 1a5rA2 VAL 26 HG23 -1.02 -0.01 -0.03 -0.04 0.95 -0.15 1a5rA2 ILE 27 H -0.08 0.47 0.49 -0.55 8.25 8.58 1a5rA2 ILE 27 HA -0.04 0.44 1.14 -0.75 4.18 4.96 1a5rA2 ILE 27 HB -0.05 0.02 0.10 -0.04 1.89 1.93 1a5rA2 ILE 27 HG12 -0.05 0.04 0.10 -0.04 1.49 1.53 1a5rA2 ILE 27 HG13 -0.08 -0.08 0.09 -0.04 1.21 1.10 1a5rA2 ILE 27 HG23 -0.07 -0.03 -0.24 -0.04 0.93 0.55 1a5rA2 ILE 27 HD13 -0.03 0.00 -0.06 -0.04 0.88 0.76 1a5rA2 GLY 28 H -0.03 0.34 0.36 -0.55 8.43 8.55 1a5rA2 GLY 28 HA2 -0.24 0.29 1.04 -0.51 4.01 4.59 1a5rA2 GLY 28 HA3 -0.08 0.00 0.45 -0.51 4.01 3.88 1a5rA2 GLN 29 H -0.25 0.33 0.35 -0.55 8.47 8.35 1a5rA2 GLN 29 HA -0.06 0.08 0.41 -0.75 4.36 4.03 1a5rA2 GLN 29 HB2 -0.02 -0.02 0.22 -0.04 2.15 2.29 1a5rA2 GLN 29 HB3 0.01 0.07 0.13 -0.04 2.02 2.19 1a5rA2 GLN 29 HG2 -0.32 -0.02 0.18 -0.04 2.40 2.20 1a5rA2 GLN 29 HG3 0.14 0.04 0.09 -0.04 2.39 2.62 1a5rA2 GLN 29 HE21 0.05 0.01 0.03 -0.04 6.97 7.01 1a5rA2 GLN 29 HE22 0.08 0.02 0.04 -0.04 7.69 7.79 1a5rA2 ASP 30 H -0.04 -0.05 -0.63 -0.55 8.40 7.13 1a5rA2 ASP 30 HA -0.00 0.12 0.39 -0.75 4.63 4.38 1a5rA2 ASP 30 HB2 -0.01 0.06 0.10 -0.04 2.71 2.82 1a5rA2 ASP 30 HB3 -0.01 -0.00 0.06 -0.04 2.70 2.70 1a5rA2 SER 31 H -0.03 0.25 -0.68 -0.55 8.46 7.45 1a5rA2 SER 31 HA -0.01 -0.02 0.27 -0.75 4.49 3.97 1a5rA2 SER 31 HB2 -0.01 0.30 0.16 -0.04 3.95 4.36 1a5rA2 SER 31 HB3 -0.00 -0.08 0.19 -0.04 3.93 4.00 1a5rA2 SER 32 H -0.01 0.14 -0.01 -0.55 8.46 8.03 1a5rA2 SER 32 HA -0.00 0.23 0.91 -0.75 4.49 4.87 1a5rA2 SER 32 HB2 0.04 -0.12 0.06 -0.04 3.95 3.89 1a5rA2 SER 32 HB3 0.02 0.05 -0.03 -0.04 3.93 3.93 1a5rA2 GLU 33 H -0.01 0.25 0.13 -0.55 8.60 8.42 1a5rA2 GLU 33 HA -0.09 0.19 1.00 -0.75 4.29 4.63 1a5rA2 GLU 33 HB2 0.01 -0.00 -0.13 -0.04 2.09 1.92 1a5rA2 GLU 33 HB3 0.03 0.01 0.11 -0.04 1.99 2.09 1a5rA2 GLU 33 HG2 0.12 -0.03 -0.30 -0.04 2.34 2.08 1a5rA2 GLU 33 HG3 -0.17 0.02 -0.12 -0.04 2.34 2.03 1a5rA2 ILE 34 H -0.25 0.44 0.19 -0.55 8.25 8.08 1a5rA2 ILE 34 HA -0.10 0.17 0.94 -0.75 4.18 4.43 1a5rA2 ILE 34 HB -0.17 0.02 -0.03 -0.04 1.89 1.66 1a5rA2 ILE 34 HG12 0.08 0.01 -0.04 -0.04 1.49 1.50 1a5rA2 ILE 34 HG13 -0.19 0.18 0.36 -0.04 1.21 1.51 1a5rA2 ILE 34 HG23 -0.00 0.03 -0.35 -0.04 0.93 0.57 1a5rA2 ILE 34 HD13 -0.55 -0.05 -0.05 -0.04 0.88 0.20 1a5rA2 HIS 35 H 0.08 0.21 0.14 -0.55 8.41 8.29 1a5rA2 HIS 35 HA 0.17 0.16 1.03 -0.75 4.63 5.22 1a5rA2 HIS 35 HB2 0.06 -0.01 0.14 -0.04 3.26 3.41 1a5rA2 HIS 35 HB3 0.04 0.03 -0.03 -0.04 3.20 3.21 1a5rA2 HIS 35 HD2 0.02 0.04 -0.10 -0.04 6.97 6.90 1a5rA2 HIS 35 HE1 -0.00 0.01 -0.13 -0.04 7.75 7.58 1a5rA2 PHE 36 H 0.20 0.93 0.39 -0.55 8.34 9.31 1a5rA2 PHE 36 HA 0.03 0.09 0.68 -0.75 4.62 4.67 1a5rA2 PHE 36 HB2 0.02 -0.01 0.08 -0.04 3.15 3.20 1a5rA2 PHE 36 HB3 0.02 0.07 -0.31 -0.04 3.06 2.80 1a5rA2 PHE 36 HD2 -0.02 -0.05 -0.15 -0.04 7.28 7.02 1a5rA2 PHE 36 HE2 -0.11 -0.06 -0.13 -0.04 7.38 7.04 1a5rA2 PHE 36 HZ -0.13 -0.07 -0.22 -0.04 7.32 6.86 1a5rA2 LYS 37 H 0.08 0.16 0.20 -0.55 8.42 8.30 1a5rA2 LYS 37 HA -0.15 0.18 1.24 -0.75 4.32 4.84 1a5rA2 LYS 37 HB2 -0.01 -0.07 0.04 -0.04 1.87 1.79 1a5rA2 LYS 37 HB3 0.00 0.15 -0.11 -0.04 1.79 1.79 1a5rA2 LYS 37 HG2 -0.02 -0.06 -0.38 -0.04 1.46 0.96 1a5rA2 LYS 37 HG3 0.02 -0.02 -0.05 -0.04 1.46 1.37 1a5rA2 LYS 37 HD2 -0.00 0.00 -0.36 -0.04 1.69 1.30 1a5rA2 LYS 37 HD3 0.00 -0.00 -0.11 -0.04 1.68 1.53 1a5rA2 LYS 37 HE2 -0.02 -0.01 -0.11 -0.04 2.99 2.81 1a5rA2 LYS 37 HE3 0.01 0.02 -0.15 -0.04 2.99 2.83 1a5rA2 VAL 38 H -0.04 0.32 0.27 -0.55 8.24 8.24 1a5rA2 VAL 38 HA 0.14 0.17 0.75 -0.75 4.13 4.44 1a5rA2 VAL 38 HB -0.04 -0.03 -0.13 -0.04 2.12 1.89 1a5rA2 VAL 38 HG13 0.08 0.07 0.01 -0.04 0.97 1.08 1a5rA2 VAL 38 HG23 0.04 -0.01 -0.39 -0.04 0.95 0.54 1a5rA2 LYS 39 H 0.16 0.13 0.13 -0.55 8.42 8.29 1a5rA2 LYS 39 HA -0.15 0.52 0.87 -0.75 4.32 4.80 1a5rA2 LYS 39 HB2 -0.29 0.02 0.01 -0.04 1.87 1.58 1a5rA2 LYS 39 HB3 -0.14 -0.00 -0.02 -0.04 1.79 1.58 1a5rA2 LYS 39 HG2 0.09 -0.03 0.16 -0.04 1.46 1.63 1a5rA2 LYS 39 HG3 -0.03 -0.08 0.03 -0.04 1.46 1.34 1a5rA2 LYS 39 HD2 -0.06 0.01 -0.02 -0.04 1.69 1.59 1a5rA2 LYS 39 HD3 0.09 0.03 0.01 -0.04 1.68 1.77 1a5rA2 LYS 39 HE2 0.04 0.01 0.03 -0.04 2.99 3.03 1a5rA2 LYS 39 HE3 -0.01 -0.06 0.01 -0.04 2.99 2.89 1a5rA2 MET 40 H -0.11 0.58 0.15 -0.55 8.47 8.54 1a5rA2 MET 40 HA -0.08 0.05 0.77 -0.75 4.52 4.50 1a5rA2 MET 40 HB2 -0.05 0.15 0.05 -0.04 2.15 2.26 1a5rA2 MET 40 HB3 -0.06 0.04 0.06 -0.04 2.03 2.03 1a5rA2 MET 40 HG2 -0.04 -0.04 -0.68 -0.04 2.63 1.83 1a5rA2 MET 40 HG3 -0.03 0.01 -0.19 -0.04 2.56 2.31 1a5rA2 MET 40 HE3 -0.02 -0.03 -0.05 -0.04 2.10 1.95 1a5rA2 THR 41 H -0.12 0.12 -0.10 -0.55 8.28 7.63 1a5rA2 THR 41 HA -0.10 0.27 0.73 -0.75 4.39 4.53 1a5rA2 THR 41 HB -0.11 -0.04 0.02 -0.04 4.32 4.14 1a5rA2 THR 41 HG23 -0.08 0.01 0.07 -0.04 1.22 1.17 1a5rA2 THR 42 H -0.17 -0.06 -0.26 -0.55 8.28 7.24 1a5rA2 THR 42 HA -0.38 0.25 0.82 -0.75 4.39 4.32 1a5rA2 THR 42 HB -0.59 0.05 0.09 -0.04 4.32 3.83 1a5rA2 THR 42 HG23 -0.16 0.05 -0.21 -0.04 1.22 0.85 1a5rA2 HIS 43 H -0.36 0.13 0.15 -0.55 8.41 7.79 1a5rA2 HIS 43 HA -0.26 0.38 0.73 -0.75 4.63 4.72 1a5rA2 HIS 43 HB2 -0.13 -0.02 0.08 -0.04 3.26 3.15 1a5rA2 HIS 43 HB3 -0.26 -0.27 -0.53 -0.04 3.20 2.10 1a5rA2 HIS 43 HD2 -0.05 -0.00 0.06 -0.04 6.97 6.93 1a5rA2 HIS 43 HE1 -0.04 0.06 -0.11 -0.04 7.75 7.62 1a5rA2 LEU 44 H -0.31 0.25 0.10 -0.55 8.37 7.86 1a5rA2 LEU 44 HA -0.08 0.10 0.34 -0.75 4.35 3.96 1a5rA2 LEU 44 HB2 -0.05 -0.01 0.07 -0.04 1.64 1.61 1a5rA2 LEU 44 HB3 -0.27 0.12 0.08 -0.04 1.64 1.54 1a5rA2 LEU 44 HG -0.30 -0.20 0.10 -0.04 1.64 1.19 1a5rA2 LEU 44 HD13 -0.17 0.00 -0.27 -0.04 0.93 0.45 1a5rA2 LEU 44 HD23 -0.96 0.06 0.04 -0.04 0.89 -0.01 1a5rA2 LYS 45 H -0.04 0.08 -0.85 -0.55 8.42 7.06 1a5rA2 LYS 45 HA -0.03 0.04 0.34 -0.75 4.32 3.91 1a5rA2 LYS 45 HB2 0.02 0.06 0.12 -0.04 1.87 2.03 1a5rA2 LYS 45 HB3 0.04 0.01 0.07 -0.04 1.79 1.88 1a5rA2 LYS 45 HG2 0.04 0.01 -0.21 -0.04 1.46 1.26 1a5rA2 LYS 45 HG3 0.05 -0.02 0.03 -0.04 1.46 1.47 1a5rA2 LYS 45 HD2 0.04 0.01 0.00 -0.04 1.69 1.71 1a5rA2 LYS 45 HD3 0.06 0.01 -0.01 -0.04 1.68 1.70 1a5rA2 LYS 45 HE2 0.04 -0.01 -0.06 -0.04 2.99 2.93 1a5rA2 LYS 45 HE3 0.05 0.00 -0.02 -0.04 2.99 2.98 1a5rA2 LYS 46 H -0.01 0.32 -0.11 -0.55 8.42 8.05 1a5rA2 LYS 46 HA 0.03 0.07 0.38 -0.75 4.32 4.04 1a5rA2 LYS 46 HB2 -0.02 0.06 0.14 -0.04 1.87 2.01 1a5rA2 LYS 46 HB3 0.01 0.04 0.07 -0.04 1.79 1.87 1a5rA2 LYS 46 HG2 -0.05 -0.00 0.16 -0.04 1.46 1.53 1a5rA2 LYS 46 HG3 -0.04 0.02 0.08 -0.04 1.46 1.48 1a5rA2 LYS 46 HD2 0.01 0.05 0.04 -0.04 1.69 1.75 1a5rA2 LYS 46 HD3 0.01 -0.11 -0.11 -0.04 1.68 1.43 1a5rA2 LYS 46 HE2 -0.04 -0.04 0.04 -0.04 2.99 2.91 1a5rA2 LYS 46 HE3 -0.01 0.05 0.01 -0.04 2.99 3.00 1a5rA2 LEU 47 H 0.01 0.14 -0.29 -0.55 8.37 7.68 1a5rA2 LEU 47 HA 0.14 0.14 0.56 -0.75 4.35 4.45 1a5rA2 LEU 47 HB2 -0.00 0.01 -0.05 -0.04 1.64 1.56 1a5rA2 LEU 47 HB3 -0.00 -0.00 0.07 -0.04 1.64 1.67 1a5rA2 LEU 47 HG 0.42 -0.03 -0.26 -0.04 1.64 1.73 1a5rA2 LEU 47 HD13 -0.62 0.01 -0.20 -0.04 0.93 0.08 1a5rA2 LEU 47 HD23 -0.01 -0.00 -0.26 -0.04 0.89 0.57 1a5rA2 LYS 48 H -0.01 0.47 0.04 -0.55 8.42 8.37 1a5rA2 LYS 48 HA 0.18 0.05 0.31 -0.75 4.32 4.11 1a5rA2 LYS 48 HB2 -1.21 -0.01 -0.04 -0.04 1.87 0.57 1a5rA2 LYS 48 HB3 -0.36 0.02 0.04 -0.04 1.79 1.44 1a5rA2 LYS 48 HG2 -0.25 -0.02 -0.27 -0.04 1.46 0.87 1a5rA2 LYS 48 HG3 -0.07 -0.06 0.15 -0.04 1.46 1.43 1a5rA2 LYS 48 HD2 0.09 0.01 -0.38 -0.04 1.69 1.36 1a5rA2 LYS 48 HD3 -0.59 -0.01 -0.15 -0.04 1.68 0.88 1a5rA2 LYS 48 HE2 -0.02 -0.09 -0.10 -0.04 2.99 2.74 1a5rA2 LYS 48 HE3 0.03 0.04 0.05 -0.04 2.99 3.07 1a5rA2 GLU 49 H 0.06 0.50 -0.40 -0.55 8.60 8.22 1a5rA2 GLU 49 HA 0.16 -0.01 0.40 -0.75 4.29 4.09 1a5rA2 GLU 49 HB2 0.08 -0.06 0.04 -0.04 2.09 2.10 1a5rA2 GLU 49 HB3 0.07 0.10 0.14 -0.04 1.99 2.27 1a5rA2 GLU 49 HG2 0.08 0.05 -0.04 -0.04 2.34 2.38 1a5rA2 GLU 49 HG3 0.07 -0.01 -0.12 -0.04 2.34 2.25 1a5rA2 SER 50 H 0.13 0.32 -0.30 -0.55 8.46 8.06 1a5rA2 SER 50 HA 0.07 0.00 0.38 -0.75 4.49 4.19 1a5rA2 SER 50 HB2 0.18 0.19 0.20 -0.04 3.95 4.48 1a5rA2 SER 50 HB3 0.10 -0.02 0.03 -0.04 3.93 4.00 1a5rA2 TYR 51 H 0.27 0.47 -0.28 -0.55 8.29 8.21 1a5rA2 TYR 51 HA -0.07 0.04 0.32 -0.75 4.56 4.09 1a5rA2 TYR 51 HB2 0.11 -0.00 -0.03 -0.04 3.06 3.10 1a5rA2 TYR 51 HB3 0.19 0.05 0.11 -0.04 2.98 3.28 1a5rA2 TYR 51 HD2 0.08 -0.00 -0.11 -0.04 7.15 7.08 1a5rA2 TYR 51 HE2 0.02 -0.02 -0.14 -0.04 6.85 6.67 1a5rA2 CYS 52 H 0.24 0.71 -0.22 -0.55 8.50 8.69 1a5rA2 CYS 52 HA -0.10 0.13 0.38 -0.75 4.58 4.24 1a5rA2 CYS 52 HB2 0.16 -0.04 0.14 -0.04 2.97 3.18 1a5rA2 CYS 52 HB3 0.45 0.21 0.13 -0.04 2.97 3.72 1a5rA2 GLN 53 H 0.05 0.97 0.00 -0.55 8.47 8.95 1a5rA2 GLN 53 HA 0.00 -0.06 0.31 -0.75 4.36 3.86 1a5rA2 GLN 53 HB2 0.03 0.07 0.14 -0.04 2.15 2.35 1a5rA2 GLN 53 HB3 0.01 -0.02 -0.04 -0.04 2.02 1.93 1a5rA2 GLN 53 HG2 0.03 -0.07 0.00 -0.04 2.40 2.32 1a5rA2 GLN 53 HG3 0.06 0.09 0.06 -0.04 2.39 2.55 1a5rA2 GLN 53 HE21 0.06 -0.06 -0.12 -0.04 6.97 6.81 1a5rA2 GLN 53 HE22 0.04 -0.02 -0.06 -0.04 7.69 7.61 1a5rA2 ARG 54 H -0.02 0.49 -0.19 -0.55 8.46 8.19 1a5rA2 ARG 54 HA -0.03 0.01 0.36 -0.75 4.34 3.92 1a5rA2 ARG 54 HB2 -0.05 -0.07 0.05 -0.04 1.90 1.80 1a5rA2 ARG 54 HB3 -0.02 -0.02 0.11 -0.04 1.80 1.83 1a5rA2 ARG 54 HG2 -0.12 0.09 0.07 -0.04 1.67 1.67 1a5rA2 ARG 54 HG3 -0.13 -0.05 -0.20 -0.04 1.67 1.26 1a5rA2 ARG 54 HD2 -0.02 0.02 -0.19 -0.04 3.22 2.99 1a5rA2 ARG 54 HD3 -0.06 -0.11 -0.09 -0.04 3.22 2.92 1a5rA2 GLN 55 H -0.16 0.15 -0.62 -0.55 8.47 7.30 1a5rA2 GLN 55 HA -0.11 0.13 0.85 -0.75 4.36 4.48 1a5rA2 GLN 55 HB2 -0.45 0.19 0.18 -0.04 2.15 2.03 1a5rA2 GLN 55 HB3 -0.24 -0.09 -0.02 -0.04 2.02 1.62 1a5rA2 GLN 55 HG2 -0.15 0.03 -0.13 -0.04 2.40 2.11 1a5rA2 GLN 55 HG3 -0.26 -0.01 -0.16 -0.04 2.39 1.92 1a5rA2 GLN 55 HE21 -0.07 -0.07 -0.09 -0.04 6.97 6.71 1a5rA2 GLN 55 HE22 -0.17 0.01 -0.07 -0.04 7.69 7.42 1a5rA2 GLY 56 H -0.17 0.17 0.17 -0.55 8.43 8.06 1a5rA2 GLY 56 HA2 -0.05 -0.01 0.46 -0.51 4.01 3.90 1a5rA2 GLY 56 HA3 -0.07 -0.08 0.32 -0.51 4.01 3.66 1a5rA2 VAL 57 H -0.02 0.13 0.08 -0.55 8.24 7.88 1a5rA2 VAL 57 HA 0.05 0.09 0.47 -0.75 4.13 3.98 1a5rA2 VAL 57 HB 0.04 -0.03 0.08 -0.04 2.12 2.17 1a5rA2 VAL 57 HG13 0.03 0.05 -0.22 -0.04 0.97 0.79 1a5rA2 VAL 57 HG23 0.00 -0.00 0.05 -0.04 0.95 0.96 1a5rA2 PRO 58 HA -0.10 0.12 0.53 -0.51 4.44 4.48 1a5rA2 PRO 58 HB2 0.02 0.01 -0.01 -0.04 2.28 2.26 1a5rA2 PRO 58 HB3 -0.20 0.17 0.06 -0.04 2.02 2.02 1a5rA2 PRO 58 HG2 0.22 0.01 0.02 -0.04 2.03 2.24 1a5rA2 PRO 58 HG3 0.18 0.02 -0.02 -0.04 2.03 2.17 1a5rA2 PRO 58 HD2 0.11 0.08 0.17 -0.04 3.68 4.01 1a5rA2 PRO 58 HD3 0.15 0.20 0.22 -0.04 3.65 4.18 1a5rA2 MET 59 H 0.02 -0.00 -0.63 -0.55 8.47 7.30 1a5rA2 MET 59 HA 0.02 0.04 0.30 -0.75 4.52 4.12 1a5rA2 MET 59 HB2 0.02 -0.04 0.05 -0.04 2.15 2.14 1a5rA2 MET 59 HB3 0.01 0.00 -0.02 -0.04 2.03 1.97 1a5rA2 MET 59 HG2 0.01 0.06 -0.13 -0.04 2.63 2.52 1a5rA2 MET 59 HG3 0.01 -0.01 0.04 -0.04 2.56 2.56 1a5rA2 MET 59 HE3 0.02 -0.01 -0.01 -0.04 2.10 2.06 1a5rA2 ASN 60 H -0.01 0.02 -0.36 -0.55 8.53 7.64 1a5rA2 ASN 60 HA -0.01 0.20 0.71 -0.75 4.76 4.92 1a5rA2 ASN 60 HB2 -0.01 0.02 0.09 -0.04 2.88 2.94 1a5rA2 ASN 60 HB3 -0.00 -0.04 -0.39 -0.04 2.79 2.32 1a5rA2 ASN 60 HD21 -0.01 -0.00 -0.10 -0.04 7.03 6.88 1a5rA2 ASN 60 HD22 -0.01 0.01 -0.05 -0.04 7.74 7.65 1a5rA2 SER 61 H -0.03 -0.00 0.06 -0.55 8.46 7.94 1a5rA2 SER 61 HA -0.02 0.20 0.93 -0.75 4.49 4.85 1a5rA2 SER 61 HB2 -0.04 0.05 0.01 -0.04 3.95 3.93 1a5rA2 SER 61 HB3 -0.03 -0.11 -0.04 -0.04 3.93 3.70 1a5rA2 LEU 62 H -0.07 0.13 0.02 -0.55 8.37 7.90 1a5rA2 LEU 62 HA -0.09 0.16 0.67 -0.75 4.35 4.33 1a5rA2 LEU 62 HB2 -0.18 -0.05 -0.22 -0.04 1.64 1.14 1a5rA2 LEU 62 HB3 -0.32 -0.03 -0.13 -0.04 1.64 1.12 1a5rA2 LEU 62 HG -0.08 -0.07 -0.19 -0.04 1.64 1.26 1a5rA2 LEU 62 HD13 -0.08 -0.03 -0.30 -0.04 0.93 0.48 1a5rA2 LEU 62 HD23 -0.15 0.04 -0.04 -0.04 0.89 0.70 1a5rA2 ARG 63 H -0.11 0.17 0.17 -0.55 8.46 8.14 1a5rA2 ARG 63 HA -0.15 0.15 0.87 -0.75 4.34 4.46 1a5rA2 ARG 63 HB2 -0.00 0.13 -0.12 -0.04 1.90 1.87 1a5rA2 ARG 63 HB3 0.12 -0.14 0.20 -0.04 1.80 1.94 1a5rA2 ARG 63 HG2 0.05 -0.00 -0.13 -0.04 1.67 1.55 1a5rA2 ARG 63 HG3 0.01 0.03 0.08 -0.04 1.67 1.74 1a5rA2 ARG 63 HD2 -0.04 0.01 -0.02 -0.04 3.22 3.13 1a5rA2 ARG 63 HD3 -0.04 0.04 -0.03 -0.04 3.22 3.15 1a5rA2 PHE 64 H 0.09 0.18 0.15 -0.55 8.34 8.21 1a5rA2 PHE 64 HA 0.19 0.19 0.91 -0.75 4.62 5.17 1a5rA2 PHE 64 HB2 0.16 0.02 0.08 -0.04 3.15 3.37 1a5rA2 PHE 64 HB3 0.25 0.02 -0.15 -0.04 3.06 3.14 1a5rA2 PHE 64 HD2 0.15 0.04 -0.12 -0.04 7.28 7.31 1a5rA2 PHE 64 HE2 0.26 0.01 -0.14 -0.04 7.38 7.47 1a5rA2 PHE 64 HZ 0.23 0.13 -0.10 -0.04 7.32 7.53 1a5rA2 LEU 65 H 0.36 0.55 0.33 -0.55 8.37 9.06 1a5rA2 LEU 65 HA 0.22 0.12 0.70 -0.75 4.35 4.63 1a5rA2 LEU 65 HB2 0.41 -0.03 -0.08 -0.04 1.64 1.91 1a5rA2 LEU 65 HB3 0.30 0.06 0.29 -0.04 1.64 2.24 1a5rA2 LEU 65 HG 0.15 -0.05 -0.28 -0.04 1.64 1.42 1a5rA2 LEU 65 HD13 0.10 0.08 -0.62 -0.04 0.93 0.45 1a5rA2 LEU 65 HD23 0.24 0.01 -0.08 -0.04 0.89 1.02 1a5rA2 PHE 66 H 0.26 0.33 0.15 -0.55 8.34 8.53 1a5rA2 PHE 66 HA 0.07 0.35 1.19 -0.75 4.62 5.48 1a5rA2 PHE 66 HB2 0.10 -0.03 -0.08 -0.04 3.15 3.10 1a5rA2 PHE 66 HB3 0.06 -0.19 0.26 -0.04 3.06 3.15 1a5rA2 PHE 66 HD2 0.05 -0.03 -0.08 -0.04 7.28 7.18 1a5rA2 PHE 66 HE2 -0.03 0.09 -0.01 -0.04 7.38 7.39 1a5rA2 PHE 66 HZ -0.04 -0.03 -0.06 -0.04 7.32 7.14 1a5rA2 GLU 67 H 0.29 0.12 0.22 -0.55 8.60 8.67 1a5rA2 GLU 67 HA 0.12 0.15 0.48 -0.75 4.29 4.29 1a5rA2 GLU 67 HB2 0.07 0.07 0.15 -0.04 2.09 2.34 1a5rA2 GLU 67 HB3 0.12 0.01 0.17 -0.04 1.99 2.24 1a5rA2 GLU 67 HG2 0.10 -0.22 0.14 -0.04 2.34 2.32 1a5rA2 GLU 67 HG3 0.05 0.05 -0.14 -0.04 2.34 2.26 1a5rA2 GLY 68 H 0.12 -0.11 -0.62 -0.55 8.43 7.27 1a5rA2 GLY 68 HA2 0.07 0.05 0.19 -0.51 4.01 3.81 1a5rA2 GLY 68 HA3 0.05 0.22 0.74 -0.51 4.01 4.51 1a5rA2 GLN 69 H 0.08 -0.03 -0.00 -0.55 8.47 7.97 1a5rA2 GLN 69 HA 0.03 0.23 0.84 -0.75 4.36 4.71 1a5rA2 GLN 69 HB2 0.01 0.05 0.07 -0.04 2.15 2.24 1a5rA2 GLN 69 HB3 0.02 0.04 -0.11 -0.04 2.02 1.93 1a5rA2 GLN 69 HG2 0.05 -0.26 0.02 -0.04 2.40 2.17 1a5rA2 GLN 69 HG3 0.02 0.24 -0.32 -0.04 2.39 2.29 1a5rA2 GLN 69 HE21 -0.01 0.06 -0.02 -0.04 6.97 6.96 1a5rA2 GLN 69 HE22 -0.01 0.01 -0.02 -0.04 7.69 7.62 1a5rA2 ARG 70 H 0.01 0.14 0.15 -0.55 8.46 8.21 1a5rA2 ARG 70 HA 0.10 0.20 0.56 -0.75 4.34 4.45 1a5rA2 ARG 70 HB2 -0.01 -0.01 0.17 -0.04 1.90 2.01 1a5rA2 ARG 70 HB3 0.01 -0.03 0.17 -0.04 1.80 1.91 1a5rA2 ARG 70 HG2 0.05 0.01 -0.05 -0.04 1.67 1.63 1a5rA2 ARG 70 HG3 0.07 0.09 0.12 -0.04 1.67 1.92 1a5rA2 ARG 70 HD2 -0.02 -0.01 0.01 -0.04 3.22 3.16 1a5rA2 ARG 70 HD3 -0.01 -0.02 0.02 -0.04 3.22 3.17 1a5rA2 ILE 71 H 0.16 0.39 0.38 -0.55 8.25 8.64 1a5rA2 ILE 71 HA -0.00 0.16 0.91 -0.75 4.18 4.50 1a5rA2 ILE 71 HB -0.06 -0.03 0.16 -0.04 1.89 1.91 1a5rA2 ILE 71 HG12 0.32 -0.05 -0.14 -0.04 1.49 1.58 1a5rA2 ILE 71 HG13 0.19 0.02 -0.20 -0.04 1.21 1.18 1a5rA2 ILE 71 HG23 0.13 -0.03 0.00 -0.04 0.93 0.98 1a5rA2 ILE 71 HD13 -0.07 0.06 -0.09 -0.04 0.88 0.74 1a5rA2 ALA 72 H -0.02 0.09 0.18 -0.55 8.40 8.10 1a5rA2 ALA 72 HA 0.08 0.25 0.80 -0.75 4.34 4.72 1a5rA2 ALA 72 HB3 0.02 0.01 0.04 -0.04 1.41 1.45 1a5rA2 ASP 73 H 0.02 0.23 0.04 -0.55 8.40 8.15 1a5rA2 ASP 73 HA -0.16 0.19 0.91 -0.75 4.63 4.81 1a5rA2 ASP 73 HB2 -0.05 -0.20 0.10 -0.04 2.71 2.51 1a5rA2 ASP 73 HB3 -0.03 0.10 -0.14 -0.04 2.70 2.59 1a5rA2 ASN 74 H 0.06 0.18 -0.31 -0.55 8.53 7.92 1a5rA2 ASN 74 HA -1.18 0.21 0.79 -0.75 4.76 3.82 1a5rA2 ASN 74 HB2 -0.38 0.07 0.15 -0.04 2.88 2.68 1a5rA2 ASN 74 HB3 -0.23 -0.01 -0.16 -0.04 2.79 2.35 1a5rA2 ASN 74 HD21 -0.05 -0.01 -0.05 -0.04 7.03 6.88 1a5rA2 ASN 74 HD22 -0.02 0.05 -0.04 -0.04 7.74 7.68 1a5rA2 HIS 75 H -0.60 0.08 -0.01 -0.55 8.41 7.33 1a5rA2 HIS 75 HA -0.00 0.23 0.92 -0.75 4.63 5.03 1a5rA2 HIS 75 HB2 -0.05 -0.09 0.02 -0.04 3.26 3.10 1a5rA2 HIS 75 HB3 -0.07 0.10 -0.10 -0.04 3.20 3.09 1a5rA2 HIS 75 HD2 -0.13 -0.28 -0.15 -0.04 6.97 6.36 1a5rA2 HIS 75 HE1 -0.61 0.06 -0.00 -0.04 7.75 7.16 1a5rA2 THR 76 H 0.07 0.15 0.16 -0.55 8.28 8.11 1a5rA2 THR 76 HA -0.06 0.21 0.90 -0.75 4.39 4.69 1a5rA2 THR 76 HB 0.01 -0.04 0.09 -0.04 4.32 4.34 1a5rA2 THR 76 HG23 -0.05 0.03 -0.18 -0.04 1.22 0.98 1a5rA2 PRO 77 HA 0.02 0.20 0.40 -0.51 4.44 4.55 1a5rA2 PRO 77 HB2 0.02 0.05 -0.01 -0.04 2.28 2.30 1a5rA2 PRO 77 HB3 0.01 0.10 0.08 -0.04 2.02 2.17 1a5rA2 PRO 77 HG2 0.02 0.07 0.12 -0.04 2.03 2.19 1a5rA2 PRO 77 HG3 0.01 0.13 0.09 -0.04 2.03 2.22 1a5rA2 PRO 77 HD2 0.06 -0.03 0.26 -0.04 3.68 3.93 1a5rA2 PRO 77 HD3 0.03 0.19 0.28 -0.04 3.65 4.11 1a5rA2 LYS 78 H 0.06 0.07 -0.04 -0.55 8.42 7.95 1a5rA2 LYS 78 HA 0.02 0.14 0.40 -0.75 4.32 4.13 1a5rA2 LYS 78 HB2 0.01 0.03 0.11 -0.04 1.87 1.98 1a5rA2 LYS 78 HB3 0.02 -0.13 0.08 -0.04 1.79 1.71 1a5rA2 LYS 78 HG2 -0.02 0.03 -0.25 -0.04 1.46 1.19 1a5rA2 LYS 78 HG3 -0.01 0.05 0.03 -0.04 1.46 1.49 1a5rA2 LYS 78 HD2 -0.05 0.04 0.00 -0.04 1.69 1.64 1a5rA2 LYS 78 HD3 -0.14 -0.07 -0.01 -0.04 1.68 1.43 1a5rA2 LYS 78 HE2 -0.13 -0.01 -0.01 -0.04 2.99 2.80 1a5rA2 LYS 78 HE3 -0.10 -0.03 -0.06 -0.04 2.99 2.76 1a5rA2 GLU 79 H 0.20 0.01 -0.22 -0.55 8.60 8.04 1a5rA2 GLU 79 HA 0.13 0.29 0.91 -0.75 4.29 4.85 1a5rA2 GLU 79 HB2 0.18 -0.02 -0.00 -0.04 2.09 2.21 1a5rA2 GLU 79 HB3 0.22 0.01 0.12 -0.04 1.99 2.29 1a5rA2 GLU 79 HG2 0.03 -0.07 0.02 -0.04 2.34 2.28 1a5rA2 GLU 79 HG3 0.02 0.16 -0.39 -0.04 2.34 2.08 1a5rA2 LEU 80 H 0.08 0.06 -0.36 -0.55 8.37 7.60 1a5rA2 LEU 80 HA 0.08 0.14 0.90 -0.75 4.35 4.71 1a5rA2 LEU 80 HB2 -0.05 -0.02 0.26 -0.04 1.64 1.79 1a5rA2 LEU 80 HB3 -0.05 0.06 0.22 -0.04 1.64 1.82 1a5rA2 LEU 80 HG -0.07 0.01 -0.02 -0.04 1.64 1.51 1a5rA2 LEU 80 HD13 -0.27 -0.02 -0.36 -0.04 0.93 0.24 1a5rA2 LEU 80 HD23 -0.31 -0.04 0.05 -0.04 0.89 0.55 1a5rA2 GLY 81 H 0.05 0.08 -0.32 -0.55 8.43 7.70 1a5rA2 GLY 81 HA2 0.01 0.11 0.45 -0.51 4.01 4.06 1a5rA2 GLY 81 HA3 0.02 0.02 0.33 -0.51 4.01 3.87 1a5rA2 MET 82 H 0.04 -0.02 -0.88 -0.55 8.47 7.07 1a5rA2 MET 82 HA 0.01 0.03 0.52 -0.75 4.52 4.33 1a5rA2 MET 82 HB2 0.03 -0.02 -0.07 -0.04 2.15 2.05 1a5rA2 MET 82 HB3 0.01 -0.22 0.11 -0.04 2.03 1.89 1a5rA2 MET 82 HG2 0.07 -0.10 -0.06 -0.04 2.63 2.49 1a5rA2 MET 82 HG3 0.04 0.17 0.22 -0.04 2.56 2.95 1a5rA2 MET 82 HE3 0.04 -0.01 -0.01 -0.04 2.10 2.09 1a5rA2 GLU 83 H 0.00 -0.02 0.24 -0.55 8.60 8.28 1a5rA2 GLU 83 HA -0.01 0.31 0.81 -0.75 4.29 4.64 1a5rA2 GLU 83 HB2 -0.00 -0.13 0.16 -0.04 2.09 2.07 1a5rA2 GLU 83 HB3 -0.01 0.14 0.12 -0.04 1.99 2.21 1a5rA2 GLU 83 HG2 -0.00 -0.05 0.23 -0.04 2.34 2.48 1a5rA2 GLU 83 HG3 -0.00 0.05 0.01 -0.04 2.34 2.36 1a5rA2 GLU 84 H -0.00 -0.08 0.22 -0.55 8.60 8.19 1a5rA2 GLU 84 HA -0.00 0.07 0.86 -0.75 4.29 4.47 1a5rA2 GLU 84 HB2 -0.00 -0.02 0.04 -0.04 2.09 2.07 1a5rA2 GLU 84 HB3 -0.00 0.02 0.19 -0.04 1.99 2.15 1a5rA2 GLU 84 HG2 0.02 0.21 0.12 -0.04 2.34 2.65 1a5rA2 GLU 84 HG3 0.01 -0.10 -0.44 -0.04 2.34 1.77 1a5rA2 GLU 85 H -0.01 -0.01 0.07 -0.55 8.60 8.11 1a5rA2 GLU 85 HA -0.02 0.36 0.98 -0.75 4.29 4.86 1a5rA2 GLU 85 HB2 -0.01 -0.09 0.14 -0.04 2.09 2.09 1a5rA2 GLU 85 HB3 -0.01 0.05 0.03 -0.04 1.99 2.01 1a5rA2 GLU 85 HG2 -0.01 -0.18 -0.53 -0.04 2.34 1.58 1a5rA2 GLU 85 HG3 -0.01 0.00 -0.05 -0.04 2.34 2.24 1a5rA2 ASP 86 H -0.06 0.59 0.29 -0.55 8.40 8.68 1a5rA2 ASP 86 HA -0.04 0.15 0.83 -0.75 4.63 4.82 1a5rA2 ASP 86 HB2 -0.02 -0.01 -0.36 -0.04 2.71 2.28 1a5rA2 ASP 86 HB3 -0.11 -0.08 -0.01 -0.04 2.70 2.46 1a5rA2 VAL 87 H -0.26 0.21 0.17 -0.55 8.24 7.81 1a5rA2 VAL 87 HA -0.18 0.27 1.17 -0.75 4.13 4.63 1a5rA2 VAL 87 HB -0.09 -0.03 -0.08 -0.04 2.12 1.88 1a5rA2 VAL 87 HG13 -0.13 0.00 0.08 -0.04 0.97 0.88 1a5rA2 VAL 87 HG23 -0.08 0.01 -0.07 -0.04 0.95 0.77 1a5rA2 ILE 88 H -0.21 0.59 0.41 -0.55 8.25 8.49 1a5rA2 ILE 88 HA -0.31 0.31 1.13 -0.75 4.18 4.56 1a5rA2 ILE 88 HB -0.14 -0.04 0.02 -0.04 1.89 1.68 1a5rA2 ILE 88 HG12 -0.05 -0.07 -0.12 -0.04 1.49 1.21 1a5rA2 ILE 88 HG13 -1.52 0.20 -0.47 -0.04 1.21 -0.62 1a5rA2 ILE 88 HG23 0.20 0.02 -0.10 -0.04 0.93 1.02 1a5rA2 ILE 88 HD13 -0.15 -0.02 -0.26 -0.04 0.88 0.41 1a5rA2 GLU 89 H 0.06 0.67 0.37 -0.55 8.60 9.15 1a5rA2 GLU 89 HA -0.05 0.21 1.19 -0.75 4.29 4.89 1a5rA2 GLU 89 HB2 0.13 -0.07 0.15 -0.04 2.09 2.25 1a5rA2 GLU 89 HB3 -0.09 0.02 0.05 -0.04 1.99 1.93 1a5rA2 GLU 89 HG2 -0.04 0.05 -0.09 -0.04 2.34 2.22 1a5rA2 GLU 89 HG3 -0.01 -0.01 -0.22 -0.04 2.34 2.06 1a5rA2 VAL 90 H -0.07 0.91 0.45 -0.55 8.24 8.98 1a5rA2 VAL 90 HA 0.17 0.39 1.27 -0.75 4.13 5.21 1a5rA2 VAL 90 HB 0.05 -0.09 -0.16 -0.04 2.12 1.87 1a5rA2 VAL 90 HG13 0.07 -0.07 -0.14 -0.04 0.97 0.79 1a5rA2 VAL 90 HG23 0.22 0.01 -0.25 -0.04 0.95 0.88 1a5rA2 TYR 91 H 0.26 0.46 0.32 -0.55 8.29 8.78 1a5rA2 TYR 91 HA 0.00 -0.02 1.03 -0.75 4.56 4.82 1a5rA2 TYR 91 HB2 -0.01 -0.01 0.19 -0.04 3.06 3.19 1a5rA2 TYR 91 HB3 -0.00 0.07 0.04 -0.04 2.98 3.05 1a5rA2 TYR 91 HD2 0.02 0.05 -0.05 -0.04 7.15 7.13 1a5rA2 TYR 91 HE2 0.03 0.04 -0.10 -0.04 6.85 6.77 1a5rA2 GLN 92 H 0.00 0.04 0.20 -0.55 8.47 8.16 1a5rA2 GLN 92 HA -0.01 0.48 0.97 -0.75 4.36 5.05 1a5rA2 GLN 92 HB2 -0.01 -0.03 0.09 -0.04 2.15 2.16 1a5rA2 GLN 92 HB3 -0.02 0.03 0.00 -0.04 2.02 1.98 1a5rA2 GLN 92 HG2 -0.04 0.01 -0.24 -0.04 2.40 2.09 1a5rA2 GLN 92 HG3 -0.02 -0.10 -0.26 -0.04 2.39 1.97 1a5rA2 GLN 92 HE21 0.09 -0.05 -0.17 -0.04 6.97 6.81 1a5rA2 GLN 92 HE22 -0.01 0.07 -0.12 -0.04 7.69 7.59 1a5rA2 GLU 93 H -0.00 0.39 0.23 -0.55 8.60 8.67 1a5rA2 GLU 93 HA 0.02 0.15 0.76 -0.75 4.29 4.46 1a5rA2 GLU 93 HB2 -0.00 0.06 0.16 -0.04 2.09 2.27 1a5rA2 GLU 93 HB3 0.01 -0.01 0.17 -0.04 1.99 2.11 1a5rA2 GLU 93 HG2 0.02 0.01 -0.24 -0.04 2.34 2.10 1a5rA2 GLU 93 HG3 0.01 0.02 -0.03 -0.04 2.34 2.29 1a5rA2 GLN 94 H -0.00 0.05 -0.13 -0.55 8.47 7.85 1a5rA2 GLN 94 HA 0.00 0.28 0.92 -0.75 4.36 4.81 1a5rA2 GLN 94 HB2 -0.01 -0.01 -0.00 -0.04 2.15 2.09 1a5rA2 GLN 94 HB3 -0.00 -0.13 0.03 -0.04 2.02 1.88 1a5rA2 GLN 94 HG2 -0.01 -0.08 -0.49 -0.04 2.40 1.79 1a5rA2 GLN 94 HG3 -0.01 0.03 -0.09 -0.04 2.39 2.28 1a5rA2 GLN 94 HE21 -0.01 -0.01 -0.05 -0.04 6.97 6.87 1a5rA2 GLN 94 HE22 -0.01 -0.00 0.05 -0.04 7.69 7.69 1a5rA2 THR 95 H 0.03 0.19 0.13 -0.55 8.28 8.07 1a5rA2 THR 95 HA 0.04 0.25 0.75 -0.75 4.39 4.68 1a5rA2 THR 95 HB 0.18 0.04 0.16 -0.04 4.32 4.66 1a5rA2 THR 95 HG23 0.04 0.02 -0.16 -0.04 1.22 1.08 1a5rA2 GLY 96 H 0.03 0.08 -0.24 -0.55 8.43 7.76 1a5rA2 GLY 96 HA2 0.02 0.12 0.28 -0.51 4.01 3.92 1a5rA2 GLY 96 HA3 0.07 0.24 0.84 -0.51 4.01 4.65 1a5rA2 GLY 97 H 0.07 -0.00 -0.18 -0.55 8.43 7.77 1a5rA2 GLY 97 HA2 -0.03 0.10 0.31 -0.51 4.01 3.87 1a5rA2 GLY 97 HA3 0.00 0.19 0.58 -0.51 4.01 4.27 1a5rA2 HIS 98 H 0.20 0.05 -0.30 -0.55 8.41 7.80 1a5rA2 HIS 98 HA -0.01 0.13 0.39 -0.75 4.63 4.40 1a5rA2 HIS 98 HB2 -0.01 0.00 0.07 -0.04 3.26 3.29 1a5rA2 HIS 98 HB3 -0.01 0.05 0.01 -0.04 3.20 3.20 1a5rA2 HIS 98 HD2 -0.01 0.06 -0.10 -0.04 6.97 6.87 1a5rA2 HIS 98 HE1 -0.01 -0.02 -0.07 -0.04 7.75 7.61 1a5rA2 SER 99 H -0.48 0.01 -0.42 -0.55 8.46 7.03 1a5rA2 SER 99 HA -0.17 0.22 0.74 -0.75 4.49 4.52 1a5rA2 SER 99 HB2 -0.20 -0.05 0.06 -0.04 3.95 3.72 1a5rA2 SER 99 HB3 -0.61 0.09 -0.24 -0.04 3.93 3.13 1a5rA2 THR 100 H -0.09 0.15 0.09 -0.55 8.28 7.88 1a5rA2 THR 100 HA -0.06 0.11 0.35 -0.75 4.39 4.04 1a5rA2 THR 100 HB -0.04 -0.07 0.10 -0.04 4.32 4.26 1a5rA2 THR 100 HG23 -0.03 0.02 -0.04 -0.04 1.22 1.13 1a5rA2 VAL 101 H -0.08 -0.02 -0.30 -0.55 8.24 7.29 1a5rA2 VAL 101 HA -0.04 0.29 0.71 -0.75 4.13 4.33 1a5rA2 VAL 101 HB -0.03 0.01 0.02 -0.04 2.12 2.09 1a5rA2 VAL 101 HG13 -0.02 0.03 0.00 -0.04 0.97 0.94 1a5rA2 VAL 101 HG23 -0.03 -0.00 -0.17 -0.04 0.95 0.71