============================================================================= 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 77.705 4.522 -13.418 -99.200 -91.000 HIS 37 0.900 84.306 13.298 -0.260 -99.200 -91.000 PHE 38 1.000 85.277 6.999 -6.391 -99.200 -91.000 HIS 45 0.900 78.938 -9.602 -4.194 -99.200 -91.000 TYR 53 0.840 90.259 4.259 -1.997 -99.200 -91.000 PHE 66 1.000 89.225 -0.665 1.537 -99.200 -91.000 PHE 68 1.000 80.022 -0.267 2.615 -99.200 -91.000 HIS 77 0.900 78.430 -6.849 2.218 -99.200 -91.000 TYR 93 0.840 89.293 2.787 10.736 -99.200 -91.000 HIS 100 0.900 112.803 -2.339 7.076 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1a5rA4 GLY -1 HA2 0.00 -0.05 0.19 -0.51 4.01 3.65 1a5rA4 GLY -1 HA3 0.00 -0.05 0.15 -0.51 4.01 3.61 1a5rA4 SER 0 H 0.00 0.20 0.09 -0.55 8.46 8.21 1a5rA4 SER 0 HA 0.00 0.13 0.93 -0.75 4.49 4.80 1a5rA4 SER 0 HB2 0.00 -0.14 0.09 -0.04 3.95 3.86 1a5rA4 SER 0 HB3 0.00 0.05 -0.14 -0.04 3.93 3.80 1a5rA4 MET 1 H 0.00 0.11 0.16 -0.55 8.47 8.19 1a5rA4 MET 1 HA 0.00 0.08 0.39 -0.75 4.52 4.24 1a5rA4 MET 1 HB2 0.00 -0.06 0.14 -0.04 2.15 2.19 1a5rA4 MET 1 HB3 0.00 0.01 0.06 -0.04 2.03 2.06 1a5rA4 MET 1 HG2 0.00 -0.02 0.11 -0.04 2.63 2.69 1a5rA4 MET 1 HG3 0.00 0.00 0.05 -0.04 2.56 2.58 1a5rA4 MET 1 HE3 0.00 -0.00 0.02 -0.04 2.10 2.08 1a5rA4 SER 2 H 0.00 -0.04 -0.16 -0.55 8.46 7.72 1a5rA4 SER 2 HA 0.00 0.04 0.50 -0.75 4.49 4.27 1a5rA4 SER 2 HB2 0.00 0.11 0.11 -0.04 3.95 4.13 1a5rA4 SER 2 HB3 0.00 -0.05 0.11 -0.04 3.93 3.95 1a5rA4 ASP 3 H 0.00 0.09 0.16 -0.55 8.40 8.11 1a5rA4 ASP 3 HA 0.00 0.23 0.65 -0.75 4.63 4.76 1a5rA4 ASP 3 HB2 0.00 -0.01 0.16 -0.04 2.71 2.82 1a5rA4 ASP 3 HB3 0.00 0.05 0.08 -0.04 2.70 2.79 1a5rA4 GLN 4 H 0.00 0.05 -0.35 -0.55 8.47 7.63 1a5rA4 GLN 4 HA 0.00 0.17 0.89 -0.75 4.36 4.67 1a5rA4 GLN 4 HB2 0.00 0.03 0.05 -0.04 2.15 2.19 1a5rA4 GLN 4 HB3 0.00 -0.09 0.03 -0.04 2.02 1.93 1a5rA4 GLN 4 HG2 0.00 -0.09 -0.26 -0.04 2.40 2.01 1a5rA4 GLN 4 HG3 0.00 0.01 -0.04 -0.04 2.39 2.33 1a5rA4 GLN 4 HE21 0.00 -0.03 -0.07 -0.04 6.97 6.83 1a5rA4 GLN 4 HE22 0.00 0.01 -0.00 -0.04 7.69 7.66 1a5rA4 GLU 5 H 0.00 0.13 0.11 -0.55 8.60 8.30 1a5rA4 GLU 5 HA 0.00 0.09 0.29 -0.75 4.29 3.92 1a5rA4 GLU 5 HB2 0.00 -0.07 0.11 -0.04 2.09 2.09 1a5rA4 GLU 5 HB3 0.00 0.02 0.01 -0.04 1.99 1.98 1a5rA4 GLU 5 HG2 0.00 0.05 0.03 -0.04 2.34 2.38 1a5rA4 GLU 5 HG3 0.00 -0.02 0.09 -0.04 2.34 2.37 1a5rA4 ALA 6 H 0.00 -0.06 -0.33 -0.55 8.40 7.46 1a5rA4 ALA 6 HA 0.00 0.00 0.35 -0.75 4.34 3.94 1a5rA4 ALA 6 HB3 0.00 -0.00 -0.00 -0.04 1.41 1.36 1a5rA4 LYS 7 H 0.00 0.10 0.21 -0.55 8.42 8.18 1a5rA4 LYS 7 HA 0.00 0.28 0.96 -0.75 4.32 4.81 1a5rA4 LYS 7 HB2 0.00 -0.09 0.17 -0.04 1.87 1.91 1a5rA4 LYS 7 HB3 0.00 -0.08 0.12 -0.04 1.79 1.79 1a5rA4 LYS 7 HG2 0.00 0.24 -0.34 -0.04 1.46 1.32 1a5rA4 LYS 7 HG3 0.00 0.05 0.01 -0.04 1.46 1.48 1a5rA4 LYS 7 HD2 0.00 -0.06 0.02 -0.04 1.69 1.61 1a5rA4 LYS 7 HD3 0.00 -0.06 0.03 -0.04 1.68 1.62 1a5rA4 LYS 7 HE2 0.00 0.04 -0.05 -0.04 2.99 2.94 1a5rA4 LYS 7 HE3 0.00 0.03 -0.01 -0.04 2.99 2.97 1a5rA4 PRO 8 HA 0.00 0.12 0.38 -0.51 4.44 4.43 1a5rA4 PRO 8 HB2 0.00 0.06 -0.00 -0.04 2.28 2.29 1a5rA4 PRO 8 HB3 0.00 0.07 0.11 -0.04 2.02 2.16 1a5rA4 PRO 8 HG2 0.00 0.05 0.11 -0.04 2.03 2.14 1a5rA4 PRO 8 HG3 0.00 0.07 0.10 -0.04 2.03 2.16 1a5rA4 PRO 8 HD2 0.00 0.09 0.27 -0.04 3.68 4.00 1a5rA4 PRO 8 HD3 0.00 0.28 0.25 -0.04 3.65 4.15 1a5rA4 SER 9 H 0.00 0.12 -0.28 -0.55 8.46 7.76 1a5rA4 SER 9 HA 0.00 0.09 0.40 -0.75 4.49 4.23 1a5rA4 SER 9 HB2 0.00 0.05 0.02 -0.04 3.95 3.99 1a5rA4 SER 9 HB3 0.00 0.02 0.10 -0.04 3.93 4.01 1a5rA4 THR 10 H 0.00 0.18 -0.26 -0.55 8.28 7.65 1a5rA4 THR 10 HA 0.00 0.02 0.36 -0.75 4.39 4.02 1a5rA4 THR 10 HB 0.00 0.13 0.12 -0.04 4.32 4.53 1a5rA4 THR 10 HG23 0.00 0.01 -0.02 -0.04 1.22 1.17 1a5rA4 GLU 11 H 0.00 0.16 -0.45 -0.55 8.60 7.77 1a5rA4 GLU 11 HA 0.00 0.06 0.34 -0.75 4.29 3.94 1a5rA4 GLU 11 HB2 0.00 -0.10 0.10 -0.04 2.09 2.06 1a5rA4 GLU 11 HB3 0.00 0.19 0.13 -0.04 1.99 2.27 1a5rA4 GLU 11 HG2 0.00 0.04 -0.14 -0.04 2.34 2.20 1a5rA4 GLU 11 HG3 0.00 -0.01 0.03 -0.04 2.34 2.32 1a5rA4 ASP 12 H 0.00 0.24 -0.31 -0.55 8.40 7.79 1a5rA4 ASP 12 HA 0.01 -0.02 0.38 -0.75 4.63 4.24 1a5rA4 ASP 12 HB2 0.00 -0.07 0.17 -0.04 2.71 2.78 1a5rA4 ASP 12 HB3 0.01 0.10 0.14 -0.04 2.70 2.91 1a5rA4 LEU 13 H 0.00 0.28 -0.33 -0.55 8.37 7.77 1a5rA4 LEU 13 HA 0.01 -0.05 0.59 -0.75 4.35 4.15 1a5rA4 LEU 13 HB2 0.00 0.17 0.16 -0.04 1.64 1.93 1a5rA4 LEU 13 HB3 0.01 -0.08 0.06 -0.04 1.64 1.58 1a5rA4 LEU 13 HG 0.01 0.08 0.01 -0.04 1.64 1.69 1a5rA4 LEU 13 HD13 0.00 -0.02 -0.02 -0.04 0.93 0.86 1a5rA4 LEU 13 HD23 0.01 -0.02 -0.02 -0.04 0.89 0.82 1a5rA4 GLY 14 H 0.01 0.06 0.20 -0.55 8.43 8.16 1a5rA4 GLY 14 HA2 0.00 -0.07 0.34 -0.51 4.01 3.77 1a5rA4 GLY 14 HA3 0.00 0.10 0.45 -0.51 4.01 4.05 1a5rA4 ASP 15 H 0.00 0.09 -0.21 -0.55 8.40 7.73 1a5rA4 ASP 15 HA 0.00 0.10 0.31 -0.75 4.63 4.29 1a5rA4 ASP 15 HB2 0.01 0.24 0.14 -0.04 2.71 3.06 1a5rA4 ASP 15 HB3 0.01 -0.09 0.13 -0.04 2.70 2.70 1a5rA4 LYS 16 H 0.00 -0.11 -0.27 -0.55 8.42 7.48 1a5rA4 LYS 16 HA -0.01 -0.05 0.22 -0.75 4.32 3.73 1a5rA4 LYS 16 HB2 -0.01 0.37 -0.21 -0.04 1.87 1.97 1a5rA4 LYS 16 HB3 -0.01 -0.16 0.13 -0.04 1.79 1.70 1a5rA4 LYS 16 HG2 -0.01 -0.10 -0.05 -0.04 1.46 1.27 1a5rA4 LYS 16 HG3 -0.00 0.21 -0.42 -0.04 1.46 1.21 1a5rA4 LYS 16 HD2 -0.01 -0.06 -0.03 -0.04 1.69 1.56 1a5rA4 LYS 16 HD3 -0.01 0.08 -0.07 -0.04 1.68 1.64 1a5rA4 LYS 16 HE2 -0.01 0.03 -0.01 -0.04 2.99 2.96 1a5rA4 LYS 16 HE3 -0.01 -0.05 0.00 -0.04 2.99 2.89 1a5rA4 LYS 17 H -0.02 0.14 0.08 -0.55 8.42 8.07 1a5rA4 LYS 17 HA -0.01 0.18 0.84 -0.75 4.32 4.58 1a5rA4 LYS 17 HB2 -0.03 0.02 -0.19 -0.04 1.87 1.63 1a5rA4 LYS 17 HB3 -0.04 -0.06 0.03 -0.04 1.79 1.68 1a5rA4 LYS 17 HG2 -0.04 -0.07 -0.37 -0.04 1.46 0.94 1a5rA4 LYS 17 HG3 -0.03 0.04 -0.04 -0.04 1.46 1.39 1a5rA4 LYS 17 HD2 -0.07 0.08 -0.05 -0.04 1.69 1.61 1a5rA4 LYS 17 HD3 -0.05 0.04 -0.07 -0.04 1.68 1.56 1a5rA4 LYS 17 HE2 -0.06 -0.03 -0.11 -0.04 2.99 2.75 1a5rA4 LYS 17 HE3 -0.09 -0.10 -0.43 -0.04 2.99 2.33 1a5rA4 GLU 18 H -0.01 0.18 0.08 -0.55 8.60 8.30 1a5rA4 GLU 18 HA -0.01 0.07 0.44 -0.75 4.29 4.03 1a5rA4 GLU 18 HB2 -0.00 0.05 0.11 -0.04 2.09 2.21 1a5rA4 GLU 18 HB3 -0.00 -0.04 0.12 -0.04 1.99 2.03 1a5rA4 GLU 18 HG2 0.00 -0.03 -0.01 -0.04 2.34 2.27 1a5rA4 GLU 18 HG3 -0.00 0.00 -0.14 -0.04 2.34 2.16 1a5rA4 GLY 19 H -0.02 0.13 -0.06 -0.55 8.43 7.93 1a5rA4 GLY 19 HA2 -0.04 0.14 0.78 -0.51 4.01 4.38 1a5rA4 GLY 19 HA3 -0.01 0.06 0.29 -0.51 4.01 3.84 1a5rA4 GLU 20 H -0.14 0.14 0.12 -0.55 8.60 8.18 1a5rA4 GLU 20 HA -0.18 0.07 0.38 -0.75 4.29 3.81 1a5rA4 GLU 20 HB2 -0.46 -0.04 0.04 -0.04 2.09 1.58 1a5rA4 GLU 20 HB3 -0.26 0.03 0.10 -0.04 1.99 1.82 1a5rA4 GLU 20 HG2 -0.37 -0.09 0.12 -0.04 2.34 1.96 1a5rA4 GLU 20 HG3 -1.90 0.04 -0.25 -0.04 2.34 0.19 1a5rA4 TYR 21 H -0.09 -0.00 -0.16 -0.55 8.29 7.48 1a5rA4 TYR 21 HA -0.05 0.41 0.98 -0.75 4.56 5.15 1a5rA4 TYR 21 HB2 -0.03 -0.05 0.02 -0.04 3.06 2.96 1a5rA4 TYR 21 HB3 -0.05 0.03 -0.08 -0.04 2.98 2.84 1a5rA4 TYR 21 HD2 -0.05 0.07 -0.36 -0.04 7.15 6.77 1a5rA4 TYR 21 HE2 -0.04 -0.02 -0.10 -0.04 6.85 6.65 1a5rA4 ILE 22 H 0.10 0.42 0.29 -0.55 8.25 8.51 1a5rA4 ILE 22 HA 0.05 0.43 0.72 -0.75 4.18 4.63 1a5rA4 ILE 22 HB 0.05 -0.20 -0.57 -0.04 1.89 1.12 1a5rA4 ILE 22 HG12 0.03 -0.23 -0.22 -0.04 1.49 1.02 1a5rA4 ILE 22 HG13 0.06 -0.02 -0.37 -0.04 1.21 0.83 1a5rA4 ILE 22 HG23 0.03 0.23 -0.39 -0.04 0.93 0.75 1a5rA4 ILE 22 HD13 0.03 0.08 -0.23 -0.04 0.88 0.72 1a5rA4 LYS 23 H 0.05 0.19 -0.15 -0.55 8.42 7.95 1a5rA4 LYS 23 HA 0.05 0.11 0.68 -0.75 4.32 4.41 1a5rA4 LYS 23 HB2 0.04 -0.06 0.06 -0.04 1.87 1.88 1a5rA4 LYS 23 HB3 0.05 0.27 0.37 -0.04 1.79 2.43 1a5rA4 LYS 23 HG2 0.09 -0.02 -0.19 -0.04 1.46 1.30 1a5rA4 LYS 23 HG3 0.08 -0.02 -0.18 -0.04 1.46 1.30 1a5rA4 LYS 23 HD2 0.03 -0.01 -0.02 -0.04 1.69 1.65 1a5rA4 LYS 23 HD3 0.03 -0.01 0.01 -0.04 1.68 1.67 1a5rA4 LYS 23 HE2 0.04 -0.01 -0.10 -0.04 2.99 2.87 1a5rA4 LYS 23 HE3 0.04 0.01 -0.11 -0.04 2.99 2.90 1a5rA4 LEU 24 H 0.07 0.38 0.28 -0.55 8.37 8.55 1a5rA4 LEU 24 HA 0.12 0.32 1.03 -0.75 4.35 5.07 1a5rA4 LEU 24 HB2 0.10 -0.10 -0.16 -0.04 1.64 1.43 1a5rA4 LEU 24 HB3 0.10 -0.01 0.01 -0.04 1.64 1.71 1a5rA4 LEU 24 HG 0.18 0.21 -0.26 -0.04 1.64 1.72 1a5rA4 LEU 24 HD13 0.19 -0.03 -0.21 -0.04 0.93 0.84 1a5rA4 LEU 24 HD23 0.17 -0.01 -0.53 -0.04 0.89 0.48 1a5rA4 LYS 25 H 0.11 0.48 0.38 -0.55 8.42 8.84 1a5rA4 LYS 25 HA -0.00 0.18 1.13 -0.75 4.32 4.87 1a5rA4 LYS 25 HB2 -0.05 0.13 0.15 -0.04 1.87 2.06 1a5rA4 LYS 25 HB3 0.27 -0.10 -0.01 -0.04 1.79 1.90 1a5rA4 LYS 25 HG2 0.11 0.05 0.23 -0.04 1.46 1.81 1a5rA4 LYS 25 HG3 0.05 -0.06 0.12 -0.04 1.46 1.52 1a5rA4 LYS 25 HD2 0.39 -0.01 -0.06 -0.04 1.69 1.97 1a5rA4 LYS 25 HD3 0.26 -0.00 -0.02 -0.04 1.68 1.87 1a5rA4 LYS 25 HE2 0.07 0.01 -0.01 -0.04 2.99 3.02 1a5rA4 LYS 25 HE3 0.07 -0.04 -0.01 -0.04 2.99 2.98 1a5rA4 VAL 26 H -0.32 0.25 0.29 -0.55 8.24 7.91 1a5rA4 VAL 26 HA -0.12 0.37 1.22 -0.75 4.13 4.85 1a5rA4 VAL 26 HB -0.25 0.02 -0.01 -0.04 2.12 1.84 1a5rA4 VAL 26 HG13 -0.10 -0.01 -0.30 -0.04 0.97 0.52 1a5rA4 VAL 26 HG23 -1.05 -0.02 -0.05 -0.04 0.95 -0.20 1a5rA4 ILE 27 H -0.15 0.42 0.43 -0.55 8.25 8.39 1a5rA4 ILE 27 HA -0.14 0.41 1.13 -0.75 4.18 4.83 1a5rA4 ILE 27 HB -0.09 0.05 0.12 -0.04 1.89 1.92 1a5rA4 ILE 27 HG12 -0.09 0.05 0.15 -0.04 1.49 1.56 1a5rA4 ILE 27 HG13 -0.14 -0.10 0.05 -0.04 1.21 0.99 1a5rA4 ILE 27 HG23 -0.13 -0.02 -0.12 -0.04 0.93 0.61 1a5rA4 ILE 27 HD13 -0.04 0.00 -0.05 -0.04 0.88 0.75 1a5rA4 GLY 28 H -0.08 0.42 0.38 -0.55 8.43 8.60 1a5rA4 GLY 28 HA2 -0.18 0.44 1.14 -0.51 4.01 4.90 1a5rA4 GLY 28 HA3 -0.09 0.01 0.38 -0.51 4.01 3.80 1a5rA4 GLN 29 H -0.08 0.30 0.33 -0.55 8.47 8.48 1a5rA4 GLN 29 HA -0.02 0.09 0.45 -0.75 4.36 4.13 1a5rA4 GLN 29 HB2 0.04 0.02 0.22 -0.04 2.15 2.39 1a5rA4 GLN 29 HB3 0.02 0.02 0.19 -0.04 2.02 2.20 1a5rA4 GLN 29 HG2 0.02 0.03 0.09 -0.04 2.40 2.49 1a5rA4 GLN 29 HG3 0.03 -0.00 0.16 -0.04 2.39 2.53 1a5rA4 GLN 29 HE21 0.03 -0.01 0.04 -0.04 6.97 6.99 1a5rA4 GLN 29 HE22 0.04 0.01 0.02 -0.04 7.69 7.72 1a5rA4 ASP 30 H -0.04 -0.03 -0.68 -0.55 8.40 7.11 1a5rA4 ASP 30 HA -0.01 0.15 0.50 -0.75 4.63 4.52 1a5rA4 ASP 30 HB2 -0.02 0.07 0.11 -0.04 2.71 2.83 1a5rA4 ASP 30 HB3 -0.02 -0.01 0.03 -0.04 2.70 2.65 1a5rA4 SER 31 H -0.02 0.17 -0.80 -0.55 8.46 7.26 1a5rA4 SER 31 HA -0.02 0.01 0.25 -0.75 4.49 3.98 1a5rA4 SER 31 HB2 -0.01 0.29 0.02 -0.04 3.95 4.21 1a5rA4 SER 31 HB3 -0.01 -0.06 0.18 -0.04 3.93 4.00 1a5rA4 SER 32 H -0.04 0.17 -0.07 -0.55 8.46 7.98 1a5rA4 SER 32 HA -0.03 0.19 0.73 -0.75 4.49 4.62 1a5rA4 SER 32 HB2 0.00 0.08 -0.03 -0.04 3.95 3.96 1a5rA4 SER 32 HB3 -0.03 0.08 -0.06 -0.04 3.93 3.88 1a5rA4 GLU 33 H -0.06 0.24 0.15 -0.55 8.60 8.38 1a5rA4 GLU 33 HA -0.20 0.14 0.94 -0.75 4.29 4.41 1a5rA4 GLU 33 HB2 -0.03 0.01 -0.10 -0.04 2.09 1.93 1a5rA4 GLU 33 HB3 -0.04 0.02 0.15 -0.04 1.99 2.08 1a5rA4 GLU 33 HG2 -0.18 -0.04 -0.33 -0.04 2.34 1.76 1a5rA4 GLU 33 HG3 -0.24 0.01 -0.12 -0.04 2.34 1.95 1a5rA4 ILE 34 H -0.43 0.36 0.10 -0.55 8.25 7.73 1a5rA4 ILE 34 HA -0.36 0.16 0.94 -0.75 4.18 4.16 1a5rA4 ILE 34 HB -0.50 -0.10 0.37 -0.04 1.89 1.61 1a5rA4 ILE 34 HG12 -0.16 0.05 -0.22 -0.04 1.49 1.12 1a5rA4 ILE 34 HG13 -0.21 -0.02 -0.06 -0.04 1.21 0.88 1a5rA4 ILE 34 HG23 -0.99 -0.00 -0.05 -0.04 0.93 -0.16 1a5rA4 ILE 34 HD13 -0.15 0.08 -0.20 -0.04 0.88 0.57 1a5rA4 HIS 35 H -0.17 0.23 0.03 -0.55 8.41 7.95 1a5rA4 HIS 35 HA 0.02 0.18 0.91 -0.75 4.63 4.98 1a5rA4 HIS 35 HB2 -0.01 -0.00 0.15 -0.04 3.26 3.36 1a5rA4 HIS 35 HB3 0.02 0.02 0.04 -0.04 3.20 3.23 1a5rA4 HIS 35 HD2 -0.03 0.03 -0.14 -0.04 6.97 6.79 1a5rA4 HIS 35 HE1 -0.02 0.00 -0.11 -0.04 7.75 7.58 1a5rA4 PHE 36 H 0.48 0.53 0.11 -0.55 8.34 8.91 1a5rA4 PHE 36 HA 0.02 0.13 0.74 -0.75 4.62 4.75 1a5rA4 PHE 36 HB2 -0.01 -0.02 0.14 -0.04 3.15 3.22 1a5rA4 PHE 36 HB3 0.00 -0.00 -0.30 -0.04 3.06 2.72 1a5rA4 PHE 36 HD2 -0.01 0.14 0.09 -0.04 7.28 7.46 1a5rA4 PHE 36 HE2 -0.03 -0.03 -0.10 -0.04 7.38 7.18 1a5rA4 PHE 36 HZ -0.02 0.01 -0.08 -0.04 7.32 7.19 1a5rA4 LYS 37 H -0.05 0.12 0.19 -0.55 8.42 8.13 1a5rA4 LYS 37 HA -0.07 0.12 1.23 -0.75 4.32 4.85 1a5rA4 LYS 37 HB2 -0.14 -0.08 0.10 -0.04 1.87 1.72 1a5rA4 LYS 37 HB3 -0.03 0.06 -0.01 -0.04 1.79 1.77 1a5rA4 LYS 37 HG2 0.02 0.00 -0.32 -0.04 1.46 1.12 1a5rA4 LYS 37 HG3 0.03 -0.15 -0.21 -0.04 1.46 1.08 1a5rA4 LYS 37 HD2 0.01 -0.00 -0.08 -0.04 1.69 1.58 1a5rA4 LYS 37 HD3 -0.04 -0.03 -0.03 -0.04 1.68 1.54 1a5rA4 LYS 37 HE2 0.03 0.04 -0.25 -0.04 2.99 2.77 1a5rA4 LYS 37 HE3 0.03 0.00 -0.13 -0.04 2.99 2.84 1a5rA4 VAL 38 H -0.09 0.26 0.27 -0.55 8.24 8.13 1a5rA4 VAL 38 HA -0.21 0.20 0.81 -0.75 4.13 4.18 1a5rA4 VAL 38 HB -0.11 -0.03 -0.09 -0.04 2.12 1.86 1a5rA4 VAL 38 HG13 -0.09 0.02 -0.00 -0.04 0.97 0.86 1a5rA4 VAL 38 HG23 -0.72 0.07 -0.50 -0.04 0.95 -0.25 1a5rA4 LYS 39 H 0.03 0.14 0.12 -0.55 8.42 8.16 1a5rA4 LYS 39 HA 0.03 0.51 1.02 -0.75 4.32 5.13 1a5rA4 LYS 39 HB2 0.23 0.02 -0.05 -0.04 1.87 2.02 1a5rA4 LYS 39 HB3 0.05 -0.06 0.13 -0.04 1.79 1.86 1a5rA4 LYS 39 HG2 -0.08 -0.17 -0.19 -0.04 1.46 0.98 1a5rA4 LYS 39 HG3 -0.23 0.19 0.02 -0.04 1.46 1.40 1a5rA4 LYS 39 HD2 -0.13 0.02 -0.05 -0.04 1.69 1.49 1a5rA4 LYS 39 HD3 -0.03 -0.04 -0.03 -0.04 1.68 1.55 1a5rA4 LYS 39 HE2 -0.10 -0.06 -0.04 -0.04 2.99 2.75 1a5rA4 LYS 39 HE3 -0.18 0.03 -0.03 -0.04 2.99 2.77 1a5rA4 MET 40 H -0.05 0.51 0.09 -0.55 8.47 8.47 1a5rA4 MET 40 HA -0.05 0.04 0.81 -0.75 4.52 4.57 1a5rA4 MET 40 HB2 -0.01 0.15 0.09 -0.04 2.15 2.34 1a5rA4 MET 40 HB3 -0.01 0.06 0.02 -0.04 2.03 2.05 1a5rA4 MET 40 HG2 0.00 -0.10 -0.76 -0.04 2.63 1.73 1a5rA4 MET 40 HG3 0.04 0.04 -0.19 -0.04 2.56 2.40 1a5rA4 MET 40 HE3 0.02 -0.01 -0.07 -0.04 2.10 1.99 1a5rA4 THR 41 H -0.08 0.12 -0.09 -0.55 8.28 7.69 1a5rA4 THR 41 HA -0.08 0.24 0.72 -0.75 4.39 4.52 1a5rA4 THR 41 HB -0.08 -0.04 -0.00 -0.04 4.32 4.15 1a5rA4 THR 41 HG23 -0.07 0.01 0.06 -0.04 1.22 1.17 1a5rA4 THR 42 H -0.14 -0.06 -0.19 -0.55 8.28 7.35 1a5rA4 THR 42 HA -0.37 0.24 0.79 -0.75 4.39 4.30 1a5rA4 THR 42 HB -0.38 0.05 0.11 -0.04 4.32 4.06 1a5rA4 THR 42 HG23 -0.12 0.05 -0.26 -0.04 1.22 0.86 1a5rA4 HIS 43 H -0.28 0.09 0.13 -0.55 8.41 7.81 1a5rA4 HIS 43 HA -0.14 0.35 0.65 -0.75 4.63 4.74 1a5rA4 HIS 43 HB2 -0.12 0.07 0.04 -0.04 3.26 3.21 1a5rA4 HIS 43 HB3 -0.22 -0.25 -0.51 -0.04 3.20 2.17 1a5rA4 HIS 43 HD2 -0.05 0.01 0.08 -0.04 6.97 6.96 1a5rA4 HIS 43 HE1 -0.01 0.04 -0.07 -0.04 7.75 7.67 1a5rA4 LEU 44 H -0.18 0.23 0.08 -0.55 8.37 7.96 1a5rA4 LEU 44 HA -0.09 0.13 0.37 -0.75 4.35 4.01 1a5rA4 LEU 44 HB2 -0.35 -0.01 0.09 -0.04 1.64 1.32 1a5rA4 LEU 44 HB3 -0.29 0.12 0.09 -0.04 1.64 1.52 1a5rA4 LEU 44 HG -0.27 -0.20 0.18 -0.04 1.64 1.31 1a5rA4 LEU 44 HD13 -0.25 0.03 -0.28 -0.04 0.93 0.39 1a5rA4 LEU 44 HD23 -0.53 0.02 0.06 -0.04 0.89 0.39 1a5rA4 LYS 45 H -0.05 0.08 -0.70 -0.55 8.42 7.20 1a5rA4 LYS 45 HA -0.11 0.03 0.35 -0.75 4.32 3.83 1a5rA4 LYS 45 HB2 -0.04 0.04 0.06 -0.04 1.87 1.88 1a5rA4 LYS 45 HB3 -0.04 0.06 0.15 -0.04 1.79 1.92 1a5rA4 LYS 45 HG2 0.01 -0.06 0.05 -0.04 1.46 1.42 1a5rA4 LYS 45 HG3 -0.01 0.09 -0.16 -0.04 1.46 1.33 1a5rA4 LYS 45 HD2 0.08 0.12 0.08 -0.04 1.69 1.93 1a5rA4 LYS 45 HD3 0.06 -0.01 0.04 -0.04 1.68 1.73 1a5rA4 LYS 45 HE2 -0.00 0.01 -0.05 -0.04 2.99 2.90 1a5rA4 LYS 45 HE3 -0.01 -0.02 -0.01 -0.04 2.99 2.91 1a5rA4 LYS 46 H -0.04 0.30 -0.20 -0.55 8.42 7.94 1a5rA4 LYS 46 HA -0.01 0.03 0.35 -0.75 4.32 3.94 1a5rA4 LYS 46 HB2 -0.03 0.07 0.19 -0.04 1.87 2.06 1a5rA4 LYS 46 HB3 -0.02 0.07 0.07 -0.04 1.79 1.87 1a5rA4 LYS 46 HG2 -0.03 -0.10 0.09 -0.04 1.46 1.38 1a5rA4 LYS 46 HG3 -0.04 -0.04 0.08 -0.04 1.46 1.42 1a5rA4 LYS 46 HD2 -0.01 0.04 0.06 -0.04 1.69 1.74 1a5rA4 LYS 46 HD3 -0.01 -0.02 0.04 -0.04 1.68 1.65 1a5rA4 LYS 46 HE2 -0.02 -0.02 0.01 -0.04 2.99 2.91 1a5rA4 LYS 46 HE3 -0.03 -0.00 0.01 -0.04 2.99 2.93 1a5rA4 LEU 47 H -0.02 0.13 -0.29 -0.55 8.37 7.64 1a5rA4 LEU 47 HA 0.02 0.09 0.45 -0.75 4.35 4.17 1a5rA4 LEU 47 HB2 -0.01 -0.00 -0.02 -0.04 1.64 1.57 1a5rA4 LEU 47 HB3 -0.01 0.02 0.11 -0.04 1.64 1.72 1a5rA4 LEU 47 HG 0.07 -0.00 -0.15 -0.04 1.64 1.52 1a5rA4 LEU 47 HD13 0.08 0.02 -0.40 -0.04 0.93 0.59 1a5rA4 LEU 47 HD23 0.17 0.01 -0.12 -0.04 0.89 0.92 1a5rA4 LYS 48 H -0.01 0.49 0.02 -0.55 8.42 8.36 1a5rA4 LYS 48 HA 0.31 0.12 0.41 -0.75 4.32 4.40 1a5rA4 LYS 48 HB2 -0.41 0.00 -0.09 -0.04 1.87 1.34 1a5rA4 LYS 48 HB3 0.08 0.01 -0.04 -0.04 1.79 1.80 1a5rA4 LYS 48 HG2 -0.22 -0.04 -0.21 -0.04 1.46 0.94 1a5rA4 LYS 48 HG3 -0.13 0.03 0.12 -0.04 1.46 1.45 1a5rA4 LYS 48 HD2 -0.27 0.03 -0.33 -0.04 1.69 1.09 1a5rA4 LYS 48 HD3 -0.81 0.02 -0.23 -0.04 1.68 0.62 1a5rA4 LYS 48 HE2 -0.18 -0.13 -0.19 -0.04 2.99 2.45 1a5rA4 LYS 48 HE3 -0.23 0.00 -0.11 -0.04 2.99 2.61 1a5rA4 GLU 49 H -0.04 0.61 -0.01 -0.55 8.60 8.60 1a5rA4 GLU 49 HA -0.09 -0.04 0.38 -0.75 4.29 3.79 1a5rA4 GLU 49 HB2 -0.06 -0.16 0.18 -0.04 2.09 2.00 1a5rA4 GLU 49 HB3 -0.01 0.09 0.12 -0.04 1.99 2.15 1a5rA4 GLU 49 HG2 -0.01 0.01 -0.17 -0.04 2.34 2.12 1a5rA4 GLU 49 HG3 -0.04 -0.05 0.04 -0.04 2.34 2.24 1a5rA4 SER 50 H 0.05 0.36 -0.26 -0.55 8.46 8.07 1a5rA4 SER 50 HA 0.05 -0.01 0.37 -0.75 4.49 4.15 1a5rA4 SER 50 HB2 0.13 0.14 0.11 -0.04 3.95 4.29 1a5rA4 SER 50 HB3 0.10 -0.01 0.03 -0.04 3.93 4.01 1a5rA4 TYR 51 H 0.26 0.28 -0.38 -0.55 8.29 7.89 1a5rA4 TYR 51 HA 0.08 0.02 0.28 -0.75 4.56 4.18 1a5rA4 TYR 51 HB2 0.18 0.11 0.10 -0.04 3.06 3.42 1a5rA4 TYR 51 HB3 0.21 -0.00 0.11 -0.04 2.98 3.25 1a5rA4 TYR 51 HD2 0.21 -0.02 -0.12 -0.04 7.15 7.18 1a5rA4 TYR 51 HE2 -0.17 -0.02 -0.14 -0.04 6.85 6.48 1a5rA4 CYS 52 H 0.11 0.52 -0.49 -0.55 8.50 8.08 1a5rA4 CYS 52 HA 0.08 0.17 0.33 -0.75 4.58 4.41 1a5rA4 CYS 52 HB2 -0.05 0.07 0.29 -0.04 2.97 3.25 1a5rA4 CYS 52 HB3 -0.05 -0.18 0.04 -0.04 2.97 2.74 1a5rA4 GLN 53 H -0.01 0.55 0.13 -0.55 8.47 8.60 1a5rA4 GLN 53 HA -0.02 -0.07 0.36 -0.75 4.36 3.87 1a5rA4 GLN 53 HB2 -0.00 0.07 0.13 -0.04 2.15 2.31 1a5rA4 GLN 53 HB3 -0.01 0.01 -0.00 -0.04 2.02 1.97 1a5rA4 GLN 53 HG2 -0.01 -0.04 0.06 -0.04 2.40 2.36 1a5rA4 GLN 53 HG3 -0.02 -0.02 0.11 -0.04 2.39 2.42 1a5rA4 GLN 53 HE21 -0.01 -0.01 0.00 -0.04 6.97 6.92 1a5rA4 GLN 53 HE22 -0.01 -0.01 -0.01 -0.04 7.69 7.62 1a5rA4 ARG 54 H -0.00 0.45 -0.20 -0.55 8.46 8.16 1a5rA4 ARG 54 HA -0.01 -0.03 0.36 -0.75 4.34 3.91 1a5rA4 ARG 54 HB2 0.03 -0.05 0.13 -0.04 1.90 1.97 1a5rA4 ARG 54 HB3 -0.01 0.06 0.01 -0.04 1.80 1.82 1a5rA4 ARG 54 HG2 0.03 -0.04 -0.08 -0.04 1.67 1.54 1a5rA4 ARG 54 HG3 -0.01 0.01 -0.06 -0.04 1.67 1.57 1a5rA4 ARG 54 HD2 0.01 -0.01 0.04 -0.04 3.22 3.22 1a5rA4 ARG 54 HD3 0.03 -0.04 -0.00 -0.04 3.22 3.17 1a5rA4 GLN 55 H -0.11 0.27 -0.52 -0.55 8.47 7.56 1a5rA4 GLN 55 HA -0.09 0.14 0.86 -0.75 4.36 4.52 1a5rA4 GLN 55 HB2 -0.41 0.32 0.08 -0.04 2.15 2.10 1a5rA4 GLN 55 HB3 -0.23 -0.09 0.10 -0.04 2.02 1.76 1a5rA4 GLN 55 HG2 -0.10 0.00 -0.07 -0.04 2.40 2.19 1a5rA4 GLN 55 HG3 -0.12 -0.09 -0.43 -0.04 2.39 1.71 1a5rA4 GLN 55 HE21 -0.04 -0.05 -0.06 -0.04 6.97 6.78 1a5rA4 GLN 55 HE22 -0.15 0.00 -0.02 -0.04 7.69 7.48 1a5rA4 GLY 56 H -0.06 0.47 -0.09 -0.55 8.43 8.20 1a5rA4 GLY 56 HA2 -0.02 -0.13 0.36 -0.51 4.01 3.70 1a5rA4 GLY 56 HA3 -0.03 0.13 0.84 -0.51 4.01 4.44 1a5rA4 VAL 57 H -0.00 0.08 0.08 -0.55 8.24 7.85 1a5rA4 VAL 57 HA 0.01 0.05 0.33 -0.75 4.13 3.76 1a5rA4 VAL 57 HB -0.01 -0.04 0.07 -0.04 2.12 2.10 1a5rA4 VAL 57 HG13 -0.01 0.02 -0.08 -0.04 0.97 0.86 1a5rA4 VAL 57 HG23 0.00 0.00 0.07 -0.04 0.95 0.98 1a5rA4 PRO 58 HA 0.17 0.06 0.57 -0.51 4.44 4.74 1a5rA4 PRO 58 HB2 0.09 -0.00 0.00 -0.04 2.28 2.33 1a5rA4 PRO 58 HB3 0.40 0.06 0.03 -0.04 2.02 2.47 1a5rA4 PRO 58 HG2 -0.17 0.00 0.01 -0.04 2.03 1.84 1a5rA4 PRO 58 HG3 -0.51 0.04 -0.02 -0.04 2.03 1.50 1a5rA4 PRO 58 HD2 -0.06 0.05 0.18 -0.04 3.68 3.82 1a5rA4 PRO 58 HD3 -0.01 0.22 0.20 -0.04 3.65 4.02 1a5rA4 MET 59 H 0.02 -0.00 -0.68 -0.55 8.47 7.27 1a5rA4 MET 59 HA 0.02 0.04 0.31 -0.75 4.52 4.14 1a5rA4 MET 59 HB2 0.01 -0.00 -0.02 -0.04 2.15 2.10 1a5rA4 MET 59 HB3 0.01 0.04 0.01 -0.04 2.03 2.05 1a5rA4 MET 59 HG2 -0.00 0.03 0.02 -0.04 2.63 2.63 1a5rA4 MET 59 HG3 -0.00 -0.11 -0.00 -0.04 2.56 2.41 1a5rA4 MET 59 HE3 -0.00 0.01 0.00 -0.04 2.10 2.07 1a5rA4 ASN 60 H 0.04 -0.04 -0.40 -0.55 8.53 7.57 1a5rA4 ASN 60 HA 0.03 0.16 0.56 -0.75 4.76 4.77 1a5rA4 ASN 60 HB2 0.02 0.00 0.10 -0.04 2.88 2.96 1a5rA4 ASN 60 HB3 0.02 0.02 -0.45 -0.04 2.79 2.33 1a5rA4 ASN 60 HD21 0.01 0.00 -0.09 -0.04 7.03 6.91 1a5rA4 ASN 60 HD22 0.01 0.00 -0.05 -0.04 7.74 7.66 1a5rA4 SER 61 H 0.05 -0.06 0.07 -0.55 8.46 7.97 1a5rA4 SER 61 HA 0.03 0.15 0.99 -0.75 4.49 4.91 1a5rA4 SER 61 HB2 0.01 0.02 -0.07 -0.04 3.95 3.87 1a5rA4 SER 61 HB3 0.02 0.06 0.08 -0.04 3.93 4.06 1a5rA4 LEU 62 H 0.08 0.12 0.09 -0.55 8.37 8.12 1a5rA4 LEU 62 HA 0.03 0.10 0.72 -0.75 4.35 4.45 1a5rA4 LEU 62 HB2 0.19 0.04 -0.15 -0.04 1.64 1.68 1a5rA4 LEU 62 HB3 0.15 -0.03 -0.20 -0.04 1.64 1.52 1a5rA4 LEU 62 HG -0.06 -0.08 -0.14 -0.04 1.64 1.32 1a5rA4 LEU 62 HD13 -0.00 -0.01 -0.32 -0.04 0.93 0.55 1a5rA4 LEU 62 HD23 -0.03 0.02 -0.12 -0.04 0.89 0.73 1a5rA4 ARG 63 H 0.03 0.19 -0.01 -0.55 8.46 8.11 1a5rA4 ARG 63 HA 0.23 0.17 0.90 -0.75 4.34 4.89 1a5rA4 ARG 63 HB2 0.14 0.08 0.01 -0.04 1.90 2.09 1a5rA4 ARG 63 HB3 0.22 0.00 0.36 -0.04 1.80 2.34 1a5rA4 ARG 63 HG2 0.23 0.00 -0.04 -0.04 1.67 1.82 1a5rA4 ARG 63 HG3 0.29 -0.04 -0.40 -0.04 1.67 1.47 1a5rA4 ARG 63 HD2 0.13 -0.04 -0.03 -0.04 3.22 3.23 1a5rA4 ARG 63 HD3 0.17 -0.02 0.08 -0.04 3.22 3.42 1a5rA4 PHE 64 H 0.43 0.19 0.12 -0.55 8.34 8.53 1a5rA4 PHE 64 HA 0.06 0.20 0.87 -0.75 4.62 5.00 1a5rA4 PHE 64 HB2 0.04 -0.01 0.11 -0.04 3.15 3.25 1a5rA4 PHE 64 HB3 0.02 0.00 -0.13 -0.04 3.06 2.91 1a5rA4 PHE 64 HD2 0.03 -0.03 -0.25 -0.04 7.28 6.99 1a5rA4 PHE 64 HE2 0.13 0.02 -0.18 -0.04 7.38 7.31 1a5rA4 PHE 64 HZ 0.20 0.12 -0.25 -0.04 7.32 7.35 1a5rA4 LEU 65 H 0.04 0.77 0.35 -0.55 8.37 8.99 1a5rA4 LEU 65 HA 0.22 0.11 0.69 -0.75 4.35 4.62 1a5rA4 LEU 65 HB2 0.41 -0.03 -0.08 -0.04 1.64 1.91 1a5rA4 LEU 65 HB3 0.10 0.07 0.23 -0.04 1.64 1.99 1a5rA4 LEU 65 HG 0.35 0.06 -0.14 -0.04 1.64 1.87 1a5rA4 LEU 65 HD13 0.14 -0.11 -0.31 -0.04 0.93 0.61 1a5rA4 LEU 65 HD23 0.17 0.05 -0.62 -0.04 0.89 0.45 1a5rA4 PHE 66 H 0.28 0.32 0.15 -0.55 8.34 8.54 1a5rA4 PHE 66 HA 0.08 0.35 1.17 -0.75 4.62 5.47 1a5rA4 PHE 66 HB2 0.14 -0.02 -0.10 -0.04 3.15 3.14 1a5rA4 PHE 66 HB3 0.11 -0.21 0.28 -0.04 3.06 3.20 1a5rA4 PHE 66 HD2 0.15 0.02 0.13 -0.04 7.28 7.54 1a5rA4 PHE 66 HE2 0.10 -0.03 -0.14 -0.04 7.38 7.27 1a5rA4 PHE 66 HZ 0.06 0.01 0.00 -0.04 7.32 7.35 1a5rA4 GLU 67 H 0.18 0.12 0.23 -0.55 8.60 8.58 1a5rA4 GLU 67 HA -0.15 0.17 0.51 -0.75 4.29 4.07 1a5rA4 GLU 67 HB2 -0.03 0.07 0.14 -0.04 2.09 2.23 1a5rA4 GLU 67 HB3 -0.04 0.00 0.17 -0.04 1.99 2.08 1a5rA4 GLU 67 HG2 0.09 -0.01 0.12 -0.04 2.34 2.51 1a5rA4 GLU 67 HG3 0.05 -0.23 -0.09 -0.04 2.34 2.02 1a5rA4 GLY 68 H 0.10 -0.10 -0.43 -0.55 8.43 7.44 1a5rA4 GLY 68 HA2 0.08 0.06 0.18 -0.51 4.01 3.81 1a5rA4 GLY 68 HA3 0.04 0.21 0.71 -0.51 4.01 4.47 1a5rA4 GLN 69 H 0.08 -0.04 0.04 -0.55 8.47 8.01 1a5rA4 GLN 69 HA 0.06 0.24 0.85 -0.75 4.36 4.76 1a5rA4 GLN 69 HB2 0.05 -0.06 -0.01 -0.04 2.15 2.09 1a5rA4 GLN 69 HB3 0.04 0.07 0.06 -0.04 2.02 2.15 1a5rA4 GLN 69 HG2 0.03 -0.10 -0.41 -0.04 2.40 1.88 1a5rA4 GLN 69 HG3 0.02 0.03 -0.08 -0.04 2.39 2.31 1a5rA4 GLN 69 HE21 0.01 -0.01 -0.07 -0.04 6.97 6.87 1a5rA4 GLN 69 HE22 0.01 0.02 -0.03 -0.04 7.69 7.64 1a5rA4 ARG 70 H 0.07 0.14 0.15 -0.55 8.46 8.27 1a5rA4 ARG 70 HA 0.16 0.21 0.56 -0.75 4.34 4.51 1a5rA4 ARG 70 HB2 0.08 -0.01 0.16 -0.04 1.90 2.09 1a5rA4 ARG 70 HB3 0.07 -0.03 0.16 -0.04 1.80 1.96 1a5rA4 ARG 70 HG2 0.10 0.10 -0.02 -0.04 1.67 1.81 1a5rA4 ARG 70 HG3 0.14 0.04 0.11 -0.04 1.67 1.92 1a5rA4 ARG 70 HD2 0.07 -0.01 0.03 -0.04 3.22 3.27 1a5rA4 ARG 70 HD3 0.06 -0.02 0.01 -0.04 3.22 3.22 1a5rA4 ILE 71 H 0.17 0.34 0.34 -0.55 8.25 8.55 1a5rA4 ILE 71 HA 0.09 0.19 0.94 -0.75 4.18 4.64 1a5rA4 ILE 71 HB 0.27 -0.09 0.22 -0.04 1.89 2.25 1a5rA4 ILE 71 HG12 0.06 -0.03 -0.03 -0.04 1.49 1.45 1a5rA4 ILE 71 HG13 0.21 0.08 -0.02 -0.04 1.21 1.44 1a5rA4 ILE 71 HG23 0.28 -0.01 -0.03 -0.04 0.93 1.13 1a5rA4 ILE 71 HD13 0.03 0.07 -0.32 -0.04 0.88 0.62 1a5rA4 ALA 72 H 0.22 0.08 0.20 -0.55 8.40 8.35 1a5rA4 ALA 72 HA 0.04 0.27 0.80 -0.75 4.34 4.69 1a5rA4 ALA 72 HB3 0.10 0.01 0.08 -0.04 1.41 1.55 1a5rA4 ASP 73 H -0.03 0.24 0.09 -0.55 8.40 8.16 1a5rA4 ASP 73 HA -0.14 0.14 0.86 -0.75 4.63 4.73 1a5rA4 ASP 73 HB2 -0.08 -0.10 0.15 -0.04 2.71 2.64 1a5rA4 ASP 73 HB3 -0.11 0.09 -0.11 -0.04 2.70 2.54 1a5rA4 ASN 74 H -0.04 0.08 -0.17 -0.55 8.53 7.85 1a5rA4 ASN 74 HA -1.42 0.23 0.86 -0.75 4.76 3.68 1a5rA4 ASN 74 HB2 -0.36 0.08 0.14 -0.04 2.88 2.70 1a5rA4 ASN 74 HB3 -0.22 -0.01 -0.13 -0.04 2.79 2.38 1a5rA4 ASN 74 HD21 -0.01 0.03 -0.03 -0.04 7.03 6.98 1a5rA4 ASN 74 HD22 -0.07 0.05 -0.01 -0.04 7.74 7.68 1a5rA4 HIS 75 H -0.46 0.04 -0.03 -0.55 8.41 7.42 1a5rA4 HIS 75 HA 0.09 0.25 1.00 -0.75 4.63 5.21 1a5rA4 HIS 75 HB2 0.07 -0.06 0.03 -0.04 3.26 3.26 1a5rA4 HIS 75 HB3 0.02 0.07 -0.03 -0.04 3.20 3.22 1a5rA4 HIS 75 HD2 -0.01 -0.15 -0.04 -0.04 6.97 6.74 1a5rA4 HIS 75 HE1 0.28 0.08 0.05 -0.04 7.75 8.11 1a5rA4 THR 76 H 0.19 0.20 0.13 -0.55 8.28 8.25 1a5rA4 THR 76 HA 0.05 0.17 0.76 -0.75 4.39 4.61 1a5rA4 THR 76 HB 0.04 -0.02 0.07 -0.04 4.32 4.37 1a5rA4 THR 76 HG23 -0.04 0.03 -0.13 -0.04 1.22 1.05 1a5rA4 PRO 77 HA 0.05 0.19 0.36 -0.51 4.44 4.54 1a5rA4 PRO 77 HB2 0.06 0.06 -0.06 -0.04 2.28 2.29 1a5rA4 PRO 77 HB3 0.04 0.08 0.09 -0.04 2.02 2.19 1a5rA4 PRO 77 HG2 0.07 0.05 0.09 -0.04 2.03 2.20 1a5rA4 PRO 77 HG3 0.05 0.11 0.09 -0.04 2.03 2.24 1a5rA4 PRO 77 HD2 0.14 -0.07 0.23 -0.04 3.68 3.94 1a5rA4 PRO 77 HD3 0.09 0.20 0.23 -0.04 3.65 4.13 1a5rA4 LYS 78 H 0.15 0.01 -0.22 -0.55 8.42 7.81 1a5rA4 LYS 78 HA 0.06 0.12 0.34 -0.75 4.32 4.08 1a5rA4 LYS 78 HB2 0.09 0.02 0.08 -0.04 1.87 2.02 1a5rA4 LYS 78 HB3 0.24 -0.17 0.06 -0.04 1.79 1.88 1a5rA4 LYS 78 HG2 -0.01 0.04 -0.13 -0.04 1.46 1.33 1a5rA4 LYS 78 HG3 -0.00 0.06 0.00 -0.04 1.46 1.48 1a5rA4 LYS 78 HD2 -0.10 0.02 0.01 -0.04 1.69 1.58 1a5rA4 LYS 78 HD3 -0.51 -0.08 0.02 -0.04 1.68 1.06 1a5rA4 LYS 78 HE2 -0.13 0.01 0.00 -0.04 2.99 2.84 1a5rA4 LYS 78 HE3 -0.14 -0.02 -0.00 -0.04 2.99 2.79 1a5rA4 GLU 79 H 0.39 0.07 -0.10 -0.55 8.60 8.41 1a5rA4 GLU 79 HA 0.07 0.28 0.86 -0.75 4.29 4.75 1a5rA4 GLU 79 HB2 0.46 -0.05 0.06 -0.04 2.09 2.53 1a5rA4 GLU 79 HB3 0.02 0.03 0.19 -0.04 1.99 2.19 1a5rA4 GLU 79 HG2 0.01 0.12 -0.04 -0.04 2.34 2.39 1a5rA4 GLU 79 HG3 0.06 -0.13 -0.33 -0.04 2.34 1.90 1a5rA4 LEU 80 H 0.18 0.18 -0.44 -0.55 8.37 7.74 1a5rA4 LEU 80 HA 0.18 0.14 0.90 -0.75 4.35 4.81 1a5rA4 LEU 80 HB2 0.10 -0.02 0.30 -0.04 1.64 1.98 1a5rA4 LEU 80 HB3 0.04 0.04 0.23 -0.04 1.64 1.91 1a5rA4 LEU 80 HG 0.14 0.01 -0.00 -0.04 1.64 1.74 1a5rA4 LEU 80 HD13 0.23 -0.05 -0.24 -0.04 0.93 0.82 1a5rA4 LEU 80 HD23 -0.14 -0.05 0.03 -0.04 0.89 0.68 1a5rA4 GLY 81 H 0.07 0.09 -0.34 -0.55 8.43 7.70 1a5rA4 GLY 81 HA2 0.03 0.18 0.54 -0.51 4.01 4.25 1a5rA4 GLY 81 HA3 0.03 0.03 0.31 -0.51 4.01 3.87 1a5rA4 MET 82 H 0.06 0.01 -0.76 -0.55 8.47 7.23 1a5rA4 MET 82 HA 0.02 0.06 0.61 -0.75 4.52 4.46 1a5rA4 MET 82 HB2 0.06 -0.01 0.01 -0.04 2.15 2.17 1a5rA4 MET 82 HB3 0.03 -0.04 -0.01 -0.04 2.03 1.96 1a5rA4 MET 82 HG2 0.00 -0.00 -0.01 -0.04 2.63 2.58 1a5rA4 MET 82 HG3 0.02 -0.09 -0.10 -0.04 2.56 2.36 1a5rA4 MET 82 HE3 -0.08 -0.02 0.05 -0.04 2.10 2.01 1a5rA4 GLU 83 H 0.02 0.13 0.18 -0.55 8.60 8.38 1a5rA4 GLU 83 HA 0.01 0.29 0.70 -0.75 4.29 4.54 1a5rA4 GLU 83 HB2 0.00 -0.04 0.16 -0.04 2.09 2.17 1a5rA4 GLU 83 HB3 0.00 0.08 0.02 -0.04 1.99 2.05 1a5rA4 GLU 83 HG2 0.01 -0.04 -0.05 -0.04 2.34 2.22 1a5rA4 GLU 83 HG3 0.01 -0.03 0.02 -0.04 2.34 2.30 1a5rA4 GLU 84 H 0.02 -0.13 0.04 -0.55 8.60 7.99 1a5rA4 GLU 84 HA 0.04 0.10 0.80 -0.75 4.29 4.47 1a5rA4 GLU 84 HB2 0.02 -0.03 -0.03 -0.04 2.09 2.00 1a5rA4 GLU 84 HB3 0.02 0.02 0.09 -0.04 1.99 2.08 1a5rA4 GLU 84 HG2 0.03 0.14 0.14 -0.04 2.34 2.61 1a5rA4 GLU 84 HG3 0.02 -0.07 -0.71 -0.04 2.34 1.53 1a5rA4 GLU 85 H 0.03 -0.10 0.04 -0.55 8.60 8.03 1a5rA4 GLU 85 HA 0.04 0.37 0.97 -0.75 4.29 4.91 1a5rA4 GLU 85 HB2 0.01 -0.07 0.16 -0.04 2.09 2.15 1a5rA4 GLU 85 HB3 0.01 0.05 0.03 -0.04 1.99 2.04 1a5rA4 GLU 85 HG2 0.02 -0.15 -0.59 -0.04 2.34 1.58 1a5rA4 GLU 85 HG3 0.01 0.00 -0.06 -0.04 2.34 2.25 1a5rA4 ASP 86 H 0.07 0.63 0.12 -0.55 8.40 8.67 1a5rA4 ASP 86 HA 0.03 0.17 0.89 -0.75 4.63 4.97 1a5rA4 ASP 86 HB2 0.12 -0.02 -0.35 -0.04 2.71 2.41 1a5rA4 ASP 86 HB3 0.15 -0.06 -0.09 -0.04 2.70 2.66 1a5rA4 VAL 87 H -0.05 0.20 0.16 -0.55 8.24 8.00 1a5rA4 VAL 87 HA 0.10 0.26 1.10 -0.75 4.13 4.84 1a5rA4 VAL 87 HB 0.01 -0.03 -0.14 -0.04 2.12 1.92 1a5rA4 VAL 87 HG13 -0.07 -0.00 0.01 -0.04 0.97 0.86 1a5rA4 VAL 87 HG23 0.03 0.01 -0.00 -0.04 0.95 0.94 1a5rA4 ILE 88 H 0.08 0.55 0.34 -0.55 8.25 8.67 1a5rA4 ILE 88 HA 0.32 0.30 1.12 -0.75 4.18 5.17 1a5rA4 ILE 88 HB 0.07 -0.05 0.01 -0.04 1.89 1.88 1a5rA4 ILE 88 HG12 0.12 -0.03 -0.12 -0.04 1.49 1.42 1a5rA4 ILE 88 HG13 0.67 0.04 -0.64 -0.04 1.21 1.25 1a5rA4 ILE 88 HG23 0.09 0.01 -0.18 -0.04 0.93 0.81 1a5rA4 ILE 88 HD13 0.04 -0.02 -0.20 -0.04 0.88 0.66 1a5rA4 GLU 89 H 0.05 0.69 0.34 -0.55 8.60 9.13 1a5rA4 GLU 89 HA -0.18 0.15 1.02 -0.75 4.29 4.52 1a5rA4 GLU 89 HB2 -0.07 -0.07 0.14 -0.04 2.09 2.05 1a5rA4 GLU 89 HB3 -0.32 0.02 0.02 -0.04 1.99 1.66 1a5rA4 GLU 89 HG2 -0.06 0.03 -0.06 -0.04 2.34 2.20 1a5rA4 GLU 89 HG3 -0.01 -0.02 -0.22 -0.04 2.34 2.05 1a5rA4 VAL 90 H -0.33 0.82 0.43 -0.55 8.24 8.61 1a5rA4 VAL 90 HA -0.38 0.45 1.35 -0.75 4.13 4.80 1a5rA4 VAL 90 HB -0.32 -0.12 -0.10 -0.04 2.12 1.54 1a5rA4 VAL 90 HG13 -1.29 -0.05 -0.28 -0.04 0.97 -0.69 1a5rA4 VAL 90 HG23 -0.24 0.01 -0.20 -0.04 0.95 0.48 1a5rA4 TYR 91 H -0.03 0.52 0.31 -0.55 8.29 8.53 1a5rA4 TYR 91 HA -0.03 0.06 0.90 -0.75 4.56 4.74 1a5rA4 TYR 91 HB2 0.00 -0.03 0.19 -0.04 3.06 3.18 1a5rA4 TYR 91 HB3 -0.00 0.06 0.01 -0.04 2.98 3.00 1a5rA4 TYR 91 HD2 0.00 -0.00 -0.06 -0.04 7.15 7.05 1a5rA4 TYR 91 HE2 0.01 -0.00 -0.09 -0.04 6.85 6.73 1a5rA4 GLN 92 H 0.02 0.07 0.20 -0.55 8.47 8.21 1a5rA4 GLN 92 HA 0.03 0.38 0.96 -0.75 4.36 4.98 1a5rA4 GLN 92 HB2 -0.01 -0.07 0.13 -0.04 2.15 2.16 1a5rA4 GLN 92 HB3 -0.00 0.10 -0.05 -0.04 2.02 2.02 1a5rA4 GLN 92 HG2 -0.04 0.01 -0.14 -0.04 2.40 2.19 1a5rA4 GLN 92 HG3 -0.07 -0.09 -0.07 -0.04 2.39 2.12 1a5rA4 GLN 92 HE21 -0.09 -0.01 -0.11 -0.04 6.97 6.72 1a5rA4 GLN 92 HE22 -0.08 0.08 -0.06 -0.04 7.69 7.59 1a5rA4 GLU 93 H 0.04 0.53 0.27 -0.55 8.60 8.89 1a5rA4 GLU 93 HA 0.03 0.13 0.75 -0.75 4.29 4.45 1a5rA4 GLU 93 HB2 0.03 0.09 0.04 -0.04 2.09 2.21 1a5rA4 GLU 93 HB3 0.03 -0.02 0.09 -0.04 1.99 2.05 1a5rA4 GLU 93 HG2 0.06 0.02 -0.27 -0.04 2.34 2.11 1a5rA4 GLU 93 HG3 0.04 -0.00 -0.07 -0.04 2.34 2.26 1a5rA4 GLN 94 H 0.02 0.14 -0.00 -0.55 8.47 8.09 1a5rA4 GLN 94 HA 0.01 0.18 0.94 -0.75 4.36 4.74 1a5rA4 GLN 94 HB2 0.01 -0.08 0.29 -0.04 2.15 2.33 1a5rA4 GLN 94 HB3 0.00 0.06 0.14 -0.04 2.02 2.18 1a5rA4 GLN 94 HG2 0.02 -0.15 -0.13 -0.04 2.40 2.11 1a5rA4 GLN 94 HG3 0.02 0.20 0.12 -0.04 2.39 2.69 1a5rA4 GLN 94 HE21 0.02 -0.05 -0.00 -0.04 6.97 6.90 1a5rA4 GLN 94 HE22 0.02 -0.04 -0.11 -0.04 7.69 7.52 1a5rA4 THR 95 H 0.00 0.24 -0.05 -0.55 8.28 7.92 1a5rA4 THR 95 HA -0.01 0.18 0.72 -0.75 4.39 4.52 1a5rA4 THR 95 HB -0.01 0.02 0.12 -0.04 4.32 4.40 1a5rA4 THR 95 HG23 -0.00 -0.02 -0.20 -0.04 1.22 0.96 1a5rA4 GLY 96 H -0.01 0.11 -0.26 -0.55 8.43 7.73 1a5rA4 GLY 96 HA2 -0.03 0.06 0.28 -0.51 4.01 3.81 1a5rA4 GLY 96 HA3 -0.02 0.08 0.38 -0.51 4.01 3.93 1a5rA4 GLY 97 H -0.05 0.36 0.14 -0.55 8.43 8.33 1a5rA4 GLY 97 HA2 -0.02 0.13 0.54 -0.51 4.01 4.15 1a5rA4 GLY 97 HA3 -0.13 -0.02 0.33 -0.51 4.01 3.69 1a5rA4 HIS 98 H -0.12 0.13 0.14 -0.55 8.41 8.02 1a5rA4 HIS 98 HA 0.00 0.12 0.45 -0.75 4.63 4.45 1a5rA4 HIS 98 HB2 0.00 0.02 0.11 -0.04 3.26 3.35 1a5rA4 HIS 98 HB3 0.00 -0.00 0.12 -0.04 3.20 3.28 1a5rA4 HIS 98 HD2 0.00 0.02 0.07 -0.04 6.97 7.01 1a5rA4 HIS 98 HE1 0.00 -0.01 -0.06 -0.04 7.75 7.64 1a5rA4 SER 99 H -0.48 -0.09 -0.46 -0.55 8.46 6.87 1a5rA4 SER 99 HA -0.03 0.03 0.42 -0.75 4.49 4.16 1a5rA4 SER 99 HB2 -0.09 -0.08 0.05 -0.04 3.95 3.79 1a5rA4 SER 99 HB3 -0.32 -0.05 0.04 -0.04 3.93 3.55 1a5rA4 THR 100 H -0.01 0.05 0.13 -0.55 8.28 7.91 1a5rA4 THR 100 HA -0.00 0.10 0.38 -0.75 4.39 4.11 1a5rA4 THR 100 HB -0.01 -0.08 0.10 -0.04 4.32 4.29 1a5rA4 THR 100 HG23 -0.00 0.00 -0.04 -0.04 1.22 1.14 1a5rA4 VAL 101 H -0.03 -0.04 -0.26 -0.55 8.24 7.37 1a5rA4 VAL 101 HA -0.02 0.29 0.65 -0.75 4.13 4.29 1a5rA4 VAL 101 HB -0.02 0.05 0.02 -0.04 2.12 2.13 1a5rA4 VAL 101 HG13 -0.01 0.03 -0.33 -0.04 0.97 0.62 1a5rA4 VAL 101 HG23 -0.02 -0.02 0.00 -0.04 0.95 0.87