============================================================================= 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 78.262 2.757 -11.444 -99.200 -91.000 HIS 37 0.900 84.298 12.538 1.333 -99.200 -91.000 PHE 38 1.000 85.728 6.195 -4.412 -99.200 -91.000 HIS 45 0.900 80.599 -10.897 -2.401 -99.200 -91.000 TYR 53 0.840 90.293 4.248 -0.937 -99.200 -91.000 PHE 66 1.000 89.820 -1.070 2.160 -99.200 -91.000 PHE 68 1.000 81.810 -0.976 4.203 -99.200 -91.000 HIS 77 0.900 79.527 -7.471 4.365 -99.200 -91.000 TYR 93 0.840 91.641 2.269 11.237 -99.200 -91.000 HIS 100 0.900 112.432 9.420 -1.461 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1a5rA8 GLY -1 HA2 0.00 -0.05 0.20 -0.51 4.01 3.65 1a5rA8 GLY -1 HA3 0.00 -0.05 0.14 -0.51 4.01 3.60 1a5rA8 SER 0 H 0.00 0.22 0.08 -0.55 8.46 8.22 1a5rA8 SER 0 HA 0.00 0.15 0.80 -0.75 4.49 4.69 1a5rA8 SER 0 HB2 0.00 -0.14 0.12 -0.04 3.95 3.89 1a5rA8 SER 0 HB3 0.00 0.09 -0.18 -0.04 3.93 3.79 1a5rA8 MET 1 H 0.00 0.12 0.14 -0.55 8.47 8.19 1a5rA8 MET 1 HA 0.00 0.07 0.36 -0.75 4.52 4.19 1a5rA8 MET 1 HB2 0.00 -0.05 0.15 -0.04 2.15 2.21 1a5rA8 MET 1 HB3 0.00 0.01 0.04 -0.04 2.03 2.04 1a5rA8 MET 1 HG2 0.00 0.04 0.04 -0.04 2.63 2.67 1a5rA8 MET 1 HG3 0.00 -0.02 0.11 -0.04 2.56 2.62 1a5rA8 MET 1 HE3 0.00 0.00 0.01 -0.04 2.10 2.08 1a5rA8 SER 2 H 0.00 -0.00 -0.17 -0.55 8.46 7.75 1a5rA8 SER 2 HA 0.00 0.01 0.48 -0.75 4.49 4.23 1a5rA8 SER 2 HB2 0.00 -0.02 0.10 -0.04 3.95 3.99 1a5rA8 SER 2 HB3 0.00 0.11 0.07 -0.04 3.93 4.07 1a5rA8 ASP 3 H 0.00 0.11 0.19 -0.55 8.40 8.15 1a5rA8 ASP 3 HA 0.00 0.17 0.47 -0.75 4.63 4.52 1a5rA8 ASP 3 HB2 0.00 -0.00 0.13 -0.04 2.71 2.80 1a5rA8 ASP 3 HB3 0.00 0.05 0.12 -0.04 2.70 2.83 1a5rA8 GLN 4 H 0.00 -0.02 -0.37 -0.55 8.47 7.53 1a5rA8 GLN 4 HA 0.00 0.13 0.80 -0.75 4.36 4.53 1a5rA8 GLN 4 HB2 0.00 -0.00 0.01 -0.04 2.15 2.12 1a5rA8 GLN 4 HB3 0.00 0.03 0.09 -0.04 2.02 2.10 1a5rA8 GLN 4 HG2 0.00 -0.12 -0.11 -0.04 2.40 2.13 1a5rA8 GLN 4 HG3 0.00 0.01 0.07 -0.04 2.39 2.43 1a5rA8 GLN 4 HE21 0.00 -0.00 0.01 -0.04 6.97 6.93 1a5rA8 GLN 4 HE22 0.00 0.02 -0.01 -0.04 7.69 7.66 1a5rA8 GLU 5 H 0.00 0.15 0.13 -0.55 8.60 8.33 1a5rA8 GLU 5 HA 0.00 0.16 0.44 -0.75 4.29 4.14 1a5rA8 GLU 5 HB2 0.00 -0.05 0.06 -0.04 2.09 2.07 1a5rA8 GLU 5 HB3 0.00 0.00 0.04 -0.04 1.99 2.00 1a5rA8 GLU 5 HG2 0.00 0.07 -0.05 -0.04 2.34 2.32 1a5rA8 GLU 5 HG3 0.00 0.02 -0.04 -0.04 2.34 2.28 1a5rA8 ALA 6 H 0.00 -0.05 -0.22 -0.55 8.40 7.59 1a5rA8 ALA 6 HA 0.00 0.01 0.38 -0.75 4.34 3.97 1a5rA8 ALA 6 HB3 0.00 0.00 0.02 -0.04 1.41 1.39 1a5rA8 LYS 7 H 0.00 0.11 0.23 -0.55 8.42 8.21 1a5rA8 LYS 7 HA 0.00 0.28 0.93 -0.75 4.32 4.78 1a5rA8 LYS 7 HB2 0.00 -0.07 0.15 -0.04 1.87 1.91 1a5rA8 LYS 7 HB3 0.00 -0.08 0.08 -0.04 1.79 1.75 1a5rA8 LYS 7 HG2 0.00 0.06 -0.14 -0.04 1.46 1.34 1a5rA8 LYS 7 HG3 0.00 0.40 -0.19 -0.04 1.46 1.62 1a5rA8 LYS 7 HD2 0.00 -0.04 0.01 -0.04 1.69 1.62 1a5rA8 LYS 7 HD3 0.00 -0.06 0.00 -0.04 1.68 1.59 1a5rA8 LYS 7 HE2 0.00 -0.02 -0.03 -0.04 2.99 2.91 1a5rA8 LYS 7 HE3 0.00 0.09 -0.00 -0.04 2.99 3.04 1a5rA8 PRO 8 HA 0.00 0.07 0.36 -0.51 4.44 4.37 1a5rA8 PRO 8 HB2 0.00 0.08 -0.05 -0.04 2.28 2.27 1a5rA8 PRO 8 HB3 0.00 0.05 0.10 -0.04 2.02 2.13 1a5rA8 PRO 8 HG2 0.00 0.05 0.07 -0.04 2.03 2.12 1a5rA8 PRO 8 HG3 0.00 0.07 0.08 -0.04 2.03 2.13 1a5rA8 PRO 8 HD2 0.00 0.12 0.24 -0.04 3.68 4.00 1a5rA8 PRO 8 HD3 0.00 0.24 0.18 -0.04 3.65 4.03 1a5rA8 SER 9 H 0.00 0.06 -0.42 -0.55 8.46 7.55 1a5rA8 SER 9 HA 0.00 0.16 0.33 -0.75 4.49 4.23 1a5rA8 SER 9 HB2 0.00 0.04 -0.01 -0.04 3.95 3.94 1a5rA8 SER 9 HB3 0.00 -0.02 0.06 -0.04 3.93 3.92 1a5rA8 THR 10 H 0.00 0.19 -0.25 -0.55 8.28 7.67 1a5rA8 THR 10 HA 0.00 0.04 0.31 -0.75 4.39 3.98 1a5rA8 THR 10 HB 0.00 0.03 0.10 -0.04 4.32 4.42 1a5rA8 THR 10 HG23 0.00 -0.00 -0.07 -0.04 1.22 1.11 1a5rA8 GLU 11 H 0.00 0.11 -0.27 -0.55 8.60 7.89 1a5rA8 GLU 11 HA 0.00 -0.01 0.38 -0.75 4.29 3.91 1a5rA8 GLU 11 HB2 0.00 -0.08 0.08 -0.04 2.09 2.05 1a5rA8 GLU 11 HB3 0.00 0.12 0.11 -0.04 1.99 2.18 1a5rA8 GLU 11 HG2 0.00 0.02 -0.15 -0.04 2.34 2.18 1a5rA8 GLU 11 HG3 0.00 -0.03 0.04 -0.04 2.34 2.31 1a5rA8 ASP 12 H 0.00 0.41 -0.20 -0.55 8.40 8.06 1a5rA8 ASP 12 HA 0.00 0.04 0.85 -0.75 4.63 4.76 1a5rA8 ASP 12 HB2 0.00 -0.10 -0.02 -0.04 2.71 2.55 1a5rA8 ASP 12 HB3 0.00 -0.00 0.09 -0.04 2.70 2.75 1a5rA8 LEU 13 H 0.00 0.04 0.11 -0.55 8.37 7.97 1a5rA8 LEU 13 HA 0.00 0.02 0.34 -0.75 4.35 3.95 1a5rA8 LEU 13 HB2 0.00 -0.01 0.09 -0.04 1.64 1.68 1a5rA8 LEU 13 HB3 -0.00 -0.04 0.07 -0.04 1.64 1.63 1a5rA8 LEU 13 HG 0.00 0.03 0.10 -0.04 1.64 1.73 1a5rA8 LEU 13 HD13 0.00 -0.01 0.03 -0.04 0.93 0.91 1a5rA8 LEU 13 HD23 -0.00 0.00 0.02 -0.04 0.89 0.88 1a5rA8 GLY 14 H 0.00 -0.00 0.13 -0.55 8.43 8.01 1a5rA8 GLY 14 HA2 0.00 0.02 0.33 -0.51 4.01 3.85 1a5rA8 GLY 14 HA3 0.00 -0.02 0.31 -0.51 4.01 3.79 1a5rA8 ASP 15 H 0.00 0.02 0.13 -0.55 8.40 8.00 1a5rA8 ASP 15 HA 0.00 0.05 0.39 -0.75 4.63 4.33 1a5rA8 ASP 15 HB2 0.00 -0.01 0.13 -0.04 2.71 2.80 1a5rA8 ASP 15 HB3 0.00 -0.04 0.14 -0.04 2.70 2.76 1a5rA8 LYS 16 H 0.00 0.15 0.18 -0.55 8.42 8.19 1a5rA8 LYS 16 HA -0.00 0.11 0.80 -0.75 4.32 4.47 1a5rA8 LYS 16 HB2 0.00 -0.04 0.08 -0.04 1.87 1.88 1a5rA8 LYS 16 HB3 -0.00 0.02 -0.04 -0.04 1.79 1.73 1a5rA8 LYS 16 HG2 -0.00 0.29 -0.49 -0.04 1.46 1.22 1a5rA8 LYS 16 HG3 0.00 -0.03 -0.07 -0.04 1.46 1.32 1a5rA8 LYS 16 HD2 -0.00 -0.05 -0.07 -0.04 1.69 1.53 1a5rA8 LYS 16 HD3 -0.00 -0.02 -0.04 -0.04 1.68 1.58 1a5rA8 LYS 16 HE2 -0.00 -0.06 -0.07 -0.04 2.99 2.81 1a5rA8 LYS 16 HE3 -0.00 0.13 -0.22 -0.04 2.99 2.85 1a5rA8 LYS 17 H -0.01 0.13 0.07 -0.55 8.42 8.06 1a5rA8 LYS 17 HA -0.00 -0.00 0.40 -0.75 4.32 3.96 1a5rA8 LYS 17 HB2 -0.01 0.02 0.08 -0.04 1.87 1.92 1a5rA8 LYS 17 HB3 -0.01 -0.03 0.08 -0.04 1.79 1.78 1a5rA8 LYS 17 HG2 -0.01 -0.10 -0.25 -0.04 1.46 1.06 1a5rA8 LYS 17 HG3 -0.02 0.02 0.04 -0.04 1.46 1.46 1a5rA8 LYS 17 HD2 -0.06 0.06 -0.21 -0.04 1.69 1.45 1a5rA8 LYS 17 HD3 -0.04 -0.03 -0.07 -0.04 1.68 1.50 1a5rA8 LYS 17 HE2 -0.02 0.00 -0.15 -0.04 2.99 2.78 1a5rA8 LYS 17 HE3 -0.02 -0.11 -0.52 -0.04 2.99 2.29 1a5rA8 GLU 18 H 0.01 0.11 0.24 -0.55 8.60 8.42 1a5rA8 GLU 18 HA 0.01 0.07 0.42 -0.75 4.29 4.04 1a5rA8 GLU 18 HB2 0.01 0.02 0.17 -0.04 2.09 2.26 1a5rA8 GLU 18 HB3 0.02 -0.02 0.16 -0.04 1.99 2.12 1a5rA8 GLU 18 HG2 0.02 -0.02 -0.01 -0.04 2.34 2.29 1a5rA8 GLU 18 HG3 0.02 0.00 -0.07 -0.04 2.34 2.26 1a5rA8 GLY 19 H 0.02 0.18 0.02 -0.55 8.43 8.10 1a5rA8 GLY 19 HA2 0.03 0.16 0.54 -0.51 4.01 4.23 1a5rA8 GLY 19 HA3 0.08 0.01 0.29 -0.51 4.01 3.88 1a5rA8 GLU 20 H -0.01 0.16 0.10 -0.55 8.60 8.30 1a5rA8 GLU 20 HA -0.13 0.18 0.57 -0.75 4.29 4.15 1a5rA8 GLU 20 HB2 -0.28 -0.04 0.09 -0.04 2.09 1.82 1a5rA8 GLU 20 HB3 -0.16 0.02 0.05 -0.04 1.99 1.86 1a5rA8 GLU 20 HG2 -0.73 -0.02 -0.07 -0.04 2.34 1.48 1a5rA8 GLU 20 HG3 -1.20 -0.06 -0.23 -0.04 2.34 0.82 1a5rA8 TYR 21 H 0.10 -0.01 -0.35 -0.55 8.29 7.48 1a5rA8 TYR 21 HA -0.04 0.31 0.80 -0.75 4.56 4.88 1a5rA8 TYR 21 HB2 -0.02 -0.04 -0.02 -0.04 3.06 2.94 1a5rA8 TYR 21 HB3 -0.04 0.05 -0.17 -0.04 2.98 2.78 1a5rA8 TYR 21 HD2 -0.05 -0.04 -0.24 -0.04 7.15 6.78 1a5rA8 TYR 21 HE2 -0.03 -0.01 -0.06 -0.04 6.85 6.70 1a5rA8 ILE 22 H 0.07 0.51 0.29 -0.55 8.25 8.57 1a5rA8 ILE 22 HA 0.05 0.38 0.90 -0.75 4.18 4.76 1a5rA8 ILE 22 HB 0.04 -0.21 -0.60 -0.04 1.89 1.09 1a5rA8 ILE 22 HG12 0.03 -0.19 -0.16 -0.04 1.49 1.13 1a5rA8 ILE 22 HG13 0.05 -0.03 -0.45 -0.04 1.21 0.74 1a5rA8 ILE 22 HG23 0.01 0.19 -0.31 -0.04 0.93 0.78 1a5rA8 ILE 22 HD13 0.01 0.08 -0.15 -0.04 0.88 0.77 1a5rA8 LYS 23 H 0.05 0.10 -0.01 -0.55 8.42 8.01 1a5rA8 LYS 23 HA 0.07 0.09 0.71 -0.75 4.32 4.44 1a5rA8 LYS 23 HB2 0.05 -0.05 0.08 -0.04 1.87 1.91 1a5rA8 LYS 23 HB3 0.06 0.34 0.35 -0.04 1.79 2.49 1a5rA8 LYS 23 HG2 0.11 -0.00 -0.22 -0.04 1.46 1.31 1a5rA8 LYS 23 HG3 0.09 -0.04 -0.14 -0.04 1.46 1.33 1a5rA8 LYS 23 HD2 0.05 0.03 0.04 -0.04 1.69 1.76 1a5rA8 LYS 23 HD3 0.06 -0.02 -0.06 -0.04 1.68 1.62 1a5rA8 LYS 23 HE2 0.04 -0.02 -0.05 -0.04 2.99 2.93 1a5rA8 LYS 23 HE3 0.04 0.01 0.00 -0.04 2.99 3.00 1a5rA8 LEU 24 H 0.10 0.52 0.38 -0.55 8.37 8.83 1a5rA8 LEU 24 HA 0.07 0.20 1.00 -0.75 4.35 4.87 1a5rA8 LEU 24 HB2 0.07 -0.06 -0.23 -0.04 1.64 1.37 1a5rA8 LEU 24 HB3 0.11 -0.00 0.04 -0.04 1.64 1.75 1a5rA8 LEU 24 HG -0.01 0.06 -0.27 -0.04 1.64 1.37 1a5rA8 LEU 24 HD13 0.13 -0.03 -0.19 -0.04 0.93 0.80 1a5rA8 LEU 24 HD23 0.13 -0.01 -0.49 -0.04 0.89 0.48 1a5rA8 LYS 25 H 0.03 0.51 0.32 -0.55 8.42 8.72 1a5rA8 LYS 25 HA -0.05 0.21 1.23 -0.75 4.32 4.96 1a5rA8 LYS 25 HB2 -0.38 0.08 0.08 -0.04 1.87 1.62 1a5rA8 LYS 25 HB3 0.25 -0.10 0.03 -0.04 1.79 1.93 1a5rA8 LYS 25 HG2 0.03 0.12 0.37 -0.04 1.46 1.95 1a5rA8 LYS 25 HG3 -0.00 -0.03 0.06 -0.04 1.46 1.45 1a5rA8 LYS 25 HD2 0.39 -0.01 -0.02 -0.04 1.69 2.01 1a5rA8 LYS 25 HD3 0.19 -0.01 0.01 -0.04 1.68 1.83 1a5rA8 LYS 25 HE2 0.04 0.02 0.02 -0.04 2.99 3.03 1a5rA8 LYS 25 HE3 0.06 -0.01 0.00 -0.04 2.99 3.00 1a5rA8 VAL 26 H -0.30 0.43 0.36 -0.55 8.24 8.19 1a5rA8 VAL 26 HA -0.23 0.39 1.13 -0.75 4.13 4.67 1a5rA8 VAL 26 HB -0.40 -0.01 -0.06 -0.04 2.12 1.60 1a5rA8 VAL 26 HG13 -0.17 0.02 -0.43 -0.04 0.97 0.34 1a5rA8 VAL 26 HG23 -0.96 -0.01 -0.13 -0.04 0.95 -0.19 1a5rA8 ILE 27 H -0.22 0.41 0.40 -0.55 8.25 8.30 1a5rA8 ILE 27 HA -0.12 0.17 0.94 -0.75 4.18 4.42 1a5rA8 ILE 27 HB -0.10 0.16 0.14 -0.04 1.89 2.05 1a5rA8 ILE 27 HG12 -0.14 0.04 0.09 -0.04 1.49 1.43 1a5rA8 ILE 27 HG13 -0.17 -0.09 0.12 -0.04 1.21 1.03 1a5rA8 ILE 27 HG23 -0.15 -0.03 -0.15 -0.04 0.93 0.56 1a5rA8 ILE 27 HD13 -0.07 -0.00 -0.06 -0.04 0.88 0.71 1a5rA8 GLY 28 H -0.08 0.30 0.27 -0.55 8.43 8.37 1a5rA8 GLY 28 HA2 -0.22 0.46 1.10 -0.51 4.01 4.85 1a5rA8 GLY 28 HA3 -0.10 -0.03 0.39 -0.51 4.01 3.77 1a5rA8 GLN 29 H -0.13 0.28 0.37 -0.55 8.47 8.43 1a5rA8 GLN 29 HA -0.03 0.09 0.41 -0.75 4.36 4.08 1a5rA8 GLN 29 HB2 0.09 0.02 0.24 -0.04 2.15 2.46 1a5rA8 GLN 29 HB3 0.03 0.01 0.18 -0.04 2.02 2.19 1a5rA8 GLN 29 HG2 0.04 0.01 -0.00 -0.04 2.40 2.40 1a5rA8 GLN 29 HG3 0.10 0.00 0.09 -0.04 2.39 2.55 1a5rA8 GLN 29 HE21 0.24 -0.06 0.05 -0.04 6.97 7.16 1a5rA8 GLN 29 HE22 0.08 0.04 0.01 -0.04 7.69 7.78 1a5rA8 ASP 30 H -0.04 0.00 -0.41 -0.55 8.40 7.41 1a5rA8 ASP 30 HA -0.01 0.13 0.42 -0.75 4.63 4.42 1a5rA8 ASP 30 HB2 -0.02 0.06 0.13 -0.04 2.71 2.84 1a5rA8 ASP 30 HB3 -0.01 0.00 0.05 -0.04 2.70 2.69 1a5rA8 SER 31 H -0.03 0.34 -0.87 -0.55 8.46 7.36 1a5rA8 SER 31 HA -0.02 0.01 0.25 -0.75 4.49 3.98 1a5rA8 SER 31 HB2 -0.01 -0.04 -0.31 -0.04 3.95 3.55 1a5rA8 SER 31 HB3 -0.01 0.23 0.18 -0.04 3.93 4.29 1a5rA8 SER 32 H -0.05 0.14 -0.31 -0.55 8.46 7.69 1a5rA8 SER 32 HA -0.04 0.16 0.62 -0.75 4.49 4.48 1a5rA8 SER 32 HB2 -0.05 -0.29 0.17 -0.04 3.95 3.74 1a5rA8 SER 32 HB3 -0.05 0.08 -0.02 -0.04 3.93 3.90 1a5rA8 GLU 33 H -0.04 0.22 0.20 -0.55 8.60 8.43 1a5rA8 GLU 33 HA -0.12 0.15 0.94 -0.75 4.29 4.51 1a5rA8 GLU 33 HB2 0.02 0.04 -0.10 -0.04 2.09 2.01 1a5rA8 GLU 33 HB3 0.02 -0.01 0.16 -0.04 1.99 2.12 1a5rA8 GLU 33 HG2 0.20 -0.05 -0.26 -0.04 2.34 2.19 1a5rA8 GLU 33 HG3 -0.02 0.02 -0.09 -0.04 2.34 2.21 1a5rA8 ILE 34 H -0.33 0.56 0.24 -0.55 8.25 8.17 1a5rA8 ILE 34 HA -0.21 0.16 0.99 -0.75 4.18 4.37 1a5rA8 ILE 34 HB -0.22 -0.03 0.27 -0.04 1.89 1.86 1a5rA8 ILE 34 HG12 -0.02 -0.06 -0.37 -0.04 1.49 1.00 1a5rA8 ILE 34 HG13 0.21 -0.03 -0.13 -0.04 1.21 1.21 1a5rA8 ILE 34 HG23 -0.66 -0.01 -0.09 -0.04 0.93 0.14 1a5rA8 ILE 34 HD13 -0.15 0.05 -0.14 -0.04 0.88 0.60 1a5rA8 HIS 35 H -0.06 0.23 0.09 -0.55 8.41 8.12 1a5rA8 HIS 35 HA 0.03 0.15 1.01 -0.75 4.63 5.07 1a5rA8 HIS 35 HB2 0.01 -0.00 0.15 -0.04 3.26 3.38 1a5rA8 HIS 35 HB3 0.04 0.02 -0.01 -0.04 3.20 3.20 1a5rA8 HIS 35 HD2 -0.02 0.04 -0.18 -0.04 6.97 6.77 1a5rA8 HIS 35 HE1 -0.03 0.02 -0.10 -0.04 7.75 7.59 1a5rA8 PHE 36 H 0.49 0.56 0.16 -0.55 8.34 8.99 1a5rA8 PHE 36 HA 0.06 0.09 0.56 -0.75 4.62 4.57 1a5rA8 PHE 36 HB2 0.05 -0.02 0.11 -0.04 3.15 3.25 1a5rA8 PHE 36 HB3 0.06 0.08 -0.36 -0.04 3.06 2.81 1a5rA8 PHE 36 HD2 0.06 0.14 0.08 -0.04 7.28 7.52 1a5rA8 PHE 36 HE2 0.09 -0.02 -0.13 -0.04 7.38 7.28 1a5rA8 PHE 36 HZ 0.24 -0.01 -0.13 -0.04 7.32 7.39 1a5rA8 LYS 37 H 0.03 0.15 0.18 -0.55 8.42 8.23 1a5rA8 LYS 37 HA -0.02 0.10 1.24 -0.75 4.32 4.89 1a5rA8 LYS 37 HB2 -0.03 -0.07 0.07 -0.04 1.87 1.80 1a5rA8 LYS 37 HB3 0.04 0.12 -0.13 -0.04 1.79 1.78 1a5rA8 LYS 37 HG2 0.08 -0.08 -0.36 -0.04 1.46 1.05 1a5rA8 LYS 37 HG3 0.04 -0.01 -0.07 -0.04 1.46 1.38 1a5rA8 LYS 37 HD2 0.05 -0.04 -0.71 -0.04 1.69 0.96 1a5rA8 LYS 37 HD3 0.04 0.00 -0.13 -0.04 1.68 1.55 1a5rA8 LYS 37 HE2 0.04 0.00 -0.26 -0.04 2.99 2.73 1a5rA8 LYS 37 HE3 0.04 0.03 -0.17 -0.04 2.99 2.85 1a5rA8 VAL 38 H -0.06 0.27 0.26 -0.55 8.24 8.17 1a5rA8 VAL 38 HA 0.01 0.21 0.83 -0.75 4.13 4.42 1a5rA8 VAL 38 HB -0.13 -0.04 -0.07 -0.04 2.12 1.83 1a5rA8 VAL 38 HG13 -0.07 0.04 0.02 -0.04 0.97 0.92 1a5rA8 VAL 38 HG23 -0.80 0.10 -0.37 -0.04 0.95 -0.16 1a5rA8 LYS 39 H -0.01 0.14 0.11 -0.55 8.42 8.10 1a5rA8 LYS 39 HA -0.25 0.49 0.96 -0.75 4.32 4.76 1a5rA8 LYS 39 HB2 -0.63 0.01 -0.05 -0.04 1.87 1.16 1a5rA8 LYS 39 HB3 -0.15 -0.06 0.14 -0.04 1.79 1.68 1a5rA8 LYS 39 HG2 -0.20 -0.19 -0.26 -0.04 1.46 0.77 1a5rA8 LYS 39 HG3 -0.38 0.24 0.01 -0.04 1.46 1.29 1a5rA8 LYS 39 HD2 -0.40 0.01 -0.05 -0.04 1.69 1.22 1a5rA8 LYS 39 HD3 -0.16 -0.03 -0.02 -0.04 1.68 1.42 1a5rA8 LYS 39 HE2 -0.20 0.05 -0.03 -0.04 2.99 2.77 1a5rA8 LYS 39 HE3 -0.15 0.03 -0.02 -0.04 2.99 2.80 1a5rA8 MET 40 H -0.12 0.45 0.06 -0.55 8.47 8.31 1a5rA8 MET 40 HA -0.09 0.05 0.81 -0.75 4.52 4.54 1a5rA8 MET 40 HB2 -0.03 0.16 0.06 -0.04 2.15 2.30 1a5rA8 MET 40 HB3 -0.05 -0.02 -0.09 -0.04 2.03 1.83 1a5rA8 MET 40 HG2 -0.03 -0.10 -0.14 -0.04 2.63 2.32 1a5rA8 MET 40 HG3 -0.02 -0.02 -0.52 -0.04 2.56 1.96 1a5rA8 MET 40 HE3 0.16 -0.03 -0.05 -0.04 2.10 2.14 1a5rA8 THR 41 H -0.13 0.09 -0.03 -0.55 8.28 7.66 1a5rA8 THR 41 HA -0.10 0.28 0.78 -0.75 4.39 4.59 1a5rA8 THR 41 HB -0.12 -0.05 0.04 -0.04 4.32 4.14 1a5rA8 THR 41 HG23 -0.10 0.02 0.02 -0.04 1.22 1.12 1a5rA8 THR 42 H -0.18 -0.08 0.02 -0.55 8.28 7.49 1a5rA8 THR 42 HA -0.36 0.27 0.88 -0.75 4.39 4.42 1a5rA8 THR 42 HB -0.33 0.08 0.03 -0.04 4.32 4.07 1a5rA8 THR 42 HG23 -0.17 -0.01 0.11 -0.04 1.22 1.10 1a5rA8 HIS 43 H -0.23 0.13 0.18 -0.55 8.41 7.94 1a5rA8 HIS 43 HA -0.21 0.22 0.42 -0.75 4.63 4.30 1a5rA8 HIS 43 HB2 -0.14 -0.04 0.02 -0.04 3.26 3.06 1a5rA8 HIS 43 HB3 -0.25 -0.27 -0.67 -0.04 3.20 1.97 1a5rA8 HIS 43 HD2 -0.11 -0.02 -0.37 -0.04 6.97 6.43 1a5rA8 HIS 43 HE1 -0.04 0.03 -0.03 -0.04 7.75 7.67 1a5rA8 LEU 44 H -0.26 0.20 0.03 -0.55 8.37 7.79 1a5rA8 LEU 44 HA -0.06 0.13 0.40 -0.75 4.35 4.07 1a5rA8 LEU 44 HB2 0.01 0.02 0.06 -0.04 1.64 1.70 1a5rA8 LEU 44 HB3 -0.23 0.13 0.05 -0.04 1.64 1.55 1a5rA8 LEU 44 HG -0.37 -0.21 0.10 -0.04 1.64 1.12 1a5rA8 LEU 44 HD13 -0.15 -0.01 -0.31 -0.04 0.93 0.41 1a5rA8 LEU 44 HD23 -1.00 0.06 0.00 -0.04 0.89 -0.08 1a5rA8 LYS 45 H -0.07 0.09 -0.68 -0.55 8.42 7.20 1a5rA8 LYS 45 HA -0.15 0.06 0.34 -0.75 4.32 3.82 1a5rA8 LYS 45 HB2 -0.06 0.05 0.04 -0.04 1.87 1.87 1a5rA8 LYS 45 HB3 -0.07 0.04 0.13 -0.04 1.79 1.85 1a5rA8 LYS 45 HG2 0.02 -0.05 0.02 -0.04 1.46 1.41 1a5rA8 LYS 45 HG3 -0.02 0.04 -0.09 -0.04 1.46 1.35 1a5rA8 LYS 45 HD2 0.04 0.07 0.03 -0.04 1.69 1.80 1a5rA8 LYS 45 HD3 0.05 0.00 0.01 -0.04 1.68 1.70 1a5rA8 LYS 45 HE2 -0.01 -0.02 -0.12 -0.04 2.99 2.79 1a5rA8 LYS 45 HE3 -0.02 0.01 -0.02 -0.04 2.99 2.92 1a5rA8 LYS 46 H -0.05 0.25 -0.20 -0.55 8.42 7.87 1a5rA8 LYS 46 HA -0.02 0.05 0.39 -0.75 4.32 3.99 1a5rA8 LYS 46 HB2 -0.05 0.08 0.22 -0.04 1.87 2.08 1a5rA8 LYS 46 HB3 -0.04 0.06 0.09 -0.04 1.79 1.86 1a5rA8 LYS 46 HG2 -0.04 -0.07 0.08 -0.04 1.46 1.39 1a5rA8 LYS 46 HG3 -0.07 -0.09 0.16 -0.04 1.46 1.41 1a5rA8 LYS 46 HD2 -0.06 0.04 0.06 -0.04 1.69 1.69 1a5rA8 LYS 46 HD3 -0.03 0.02 0.06 -0.04 1.68 1.68 1a5rA8 LYS 46 HE2 -0.04 -0.01 0.02 -0.04 2.99 2.93 1a5rA8 LYS 46 HE3 -0.07 -0.05 0.04 -0.04 2.99 2.86 1a5rA8 LEU 47 H -0.02 0.13 -0.28 -0.55 8.37 7.65 1a5rA8 LEU 47 HA -0.00 0.05 0.33 -0.75 4.35 3.97 1a5rA8 LEU 47 HB2 0.02 -0.00 -0.04 -0.04 1.64 1.58 1a5rA8 LEU 47 HB3 0.06 0.10 0.10 -0.04 1.64 1.86 1a5rA8 LEU 47 HG 0.09 0.01 -0.15 -0.04 1.64 1.55 1a5rA8 LEU 47 HD13 0.15 0.02 -0.40 -0.04 0.93 0.66 1a5rA8 LEU 47 HD23 0.03 0.00 -0.12 -0.04 0.89 0.76 1a5rA8 LYS 48 H -0.04 0.39 -0.11 -0.55 8.42 8.10 1a5rA8 LYS 48 HA 0.20 0.08 0.34 -0.75 4.32 4.18 1a5rA8 LYS 48 HB2 -1.53 0.00 -0.07 -0.04 1.87 0.23 1a5rA8 LYS 48 HB3 -0.46 0.01 -0.03 -0.04 1.79 1.27 1a5rA8 LYS 48 HG2 -0.39 -0.05 -0.10 -0.04 1.46 0.88 1a5rA8 LYS 48 HG3 -0.19 0.10 0.16 -0.04 1.46 1.49 1a5rA8 LYS 48 HD2 -0.31 -0.00 -0.45 -0.04 1.69 0.89 1a5rA8 LYS 48 HD3 -0.73 -0.01 -0.12 -0.04 1.68 0.78 1a5rA8 LYS 48 HE2 -0.18 -0.11 0.01 -0.04 2.99 2.67 1a5rA8 LYS 48 HE3 -0.12 0.14 0.08 -0.04 2.99 3.06 1a5rA8 GLU 49 H -0.04 0.71 -0.23 -0.55 8.60 8.50 1a5rA8 GLU 49 HA 0.01 -0.05 0.37 -0.75 4.29 3.87 1a5rA8 GLU 49 HB2 -0.02 0.07 0.08 -0.04 2.09 2.17 1a5rA8 GLU 49 HB3 0.01 0.06 0.19 -0.04 1.99 2.22 1a5rA8 GLU 49 HG2 0.03 0.01 -0.21 -0.04 2.34 2.12 1a5rA8 GLU 49 HG3 0.01 -0.05 0.03 -0.04 2.34 2.29 1a5rA8 SER 50 H 0.09 0.47 -0.22 -0.55 8.46 8.24 1a5rA8 SER 50 HA 0.08 0.02 0.42 -0.75 4.49 4.26 1a5rA8 SER 50 HB2 0.15 0.15 0.12 -0.04 3.95 4.32 1a5rA8 SER 50 HB3 0.12 -0.01 0.01 -0.04 3.93 4.02 1a5rA8 TYR 51 H 0.33 0.28 -0.32 -0.55 8.29 8.02 1a5rA8 TYR 51 HA 0.15 0.03 0.32 -0.75 4.56 4.32 1a5rA8 TYR 51 HB2 0.33 0.12 0.07 -0.04 3.06 3.54 1a5rA8 TYR 51 HB3 0.29 0.02 0.09 -0.04 2.98 3.34 1a5rA8 TYR 51 HD2 0.15 0.02 -0.21 -0.04 7.15 7.07 1a5rA8 TYR 51 HE2 -0.25 -0.01 -0.14 -0.04 6.85 6.41 1a5rA8 CYS 52 H 0.27 0.79 -0.23 -0.55 8.50 8.78 1a5rA8 CYS 52 HA 0.26 0.19 0.32 -0.75 4.58 4.60 1a5rA8 CYS 52 HB2 0.12 0.09 0.21 -0.04 2.97 3.35 1a5rA8 CYS 52 HB3 0.15 -0.19 0.02 -0.04 2.97 2.91 1a5rA8 GLN 53 H 0.08 0.56 0.02 -0.55 8.47 8.59 1a5rA8 GLN 53 HA 0.04 -0.06 0.34 -0.75 4.36 3.92 1a5rA8 GLN 53 HB2 0.04 0.10 0.14 -0.04 2.15 2.39 1a5rA8 GLN 53 HB3 0.03 -0.01 -0.00 -0.04 2.02 2.00 1a5rA8 GLN 53 HG2 0.03 -0.05 0.05 -0.04 2.40 2.38 1a5rA8 GLN 53 HG3 0.05 0.01 0.12 -0.04 2.39 2.52 1a5rA8 GLN 53 HE21 0.02 -0.03 0.01 -0.04 6.97 6.92 1a5rA8 GLN 53 HE22 0.02 -0.01 -0.01 -0.04 7.69 7.64 1a5rA8 ARG 54 H 0.03 0.37 -0.33 -0.55 8.46 7.98 1a5rA8 ARG 54 HA -0.01 0.02 0.41 -0.75 4.34 4.01 1a5rA8 ARG 54 HB2 0.02 -0.02 0.09 -0.04 1.90 1.94 1a5rA8 ARG 54 HB3 -0.04 0.09 0.04 -0.04 1.80 1.84 1a5rA8 ARG 54 HG2 -0.06 0.02 -0.15 -0.04 1.67 1.44 1a5rA8 ARG 54 HG3 -0.01 -0.04 0.05 -0.04 1.67 1.62 1a5rA8 ARG 54 HD2 0.03 -0.04 -0.02 -0.04 3.22 3.15 1a5rA8 ARG 54 HD3 -0.01 0.01 -0.06 -0.04 3.22 3.11 1a5rA8 GLN 55 H -0.06 0.25 -0.39 -0.55 8.47 7.73 1a5rA8 GLN 55 HA -0.08 0.15 0.85 -0.75 4.36 4.52 1a5rA8 GLN 55 HB2 -0.26 0.23 0.07 -0.04 2.15 2.16 1a5rA8 GLN 55 HB3 -0.17 -0.09 0.05 -0.04 2.02 1.77 1a5rA8 GLN 55 HG2 -0.17 0.01 -0.10 -0.04 2.40 2.10 1a5rA8 GLN 55 HG3 -0.23 -0.08 -0.35 -0.04 2.39 1.68 1a5rA8 GLN 55 HE21 -1.29 0.23 0.02 -0.04 6.97 5.89 1a5rA8 GLN 55 HE22 -1.85 -0.09 -0.08 -0.04 7.69 5.64 1a5rA8 GLY 56 H 0.00 0.55 -0.08 -0.55 8.43 8.36 1a5rA8 GLY 56 HA2 0.02 -0.11 0.33 -0.51 4.01 3.74 1a5rA8 GLY 56 HA3 0.01 0.10 0.75 -0.51 4.01 4.36 1a5rA8 VAL 57 H 0.04 0.08 0.09 -0.55 8.24 7.90 1a5rA8 VAL 57 HA 0.13 0.09 0.43 -0.75 4.13 4.03 1a5rA8 VAL 57 HB 0.06 -0.04 0.07 -0.04 2.12 2.18 1a5rA8 VAL 57 HG13 0.05 0.02 -0.15 -0.04 0.97 0.85 1a5rA8 VAL 57 HG23 0.04 -0.00 0.07 -0.04 0.95 1.01 1a5rA8 PRO 58 HA 0.15 0.04 0.58 -0.51 4.44 4.70 1a5rA8 PRO 58 HB2 0.14 -0.01 -0.02 -0.04 2.28 2.35 1a5rA8 PRO 58 HB3 0.31 0.25 0.14 -0.04 2.02 2.69 1a5rA8 PRO 58 HG2 0.08 0.00 0.03 -0.04 2.03 2.11 1a5rA8 PRO 58 HG3 0.31 0.03 -0.01 -0.04 2.03 2.32 1a5rA8 PRO 58 HD2 0.10 0.06 0.19 -0.04 3.68 3.99 1a5rA8 PRO 58 HD3 0.23 0.21 0.21 -0.04 3.65 4.25 1a5rA8 MET 59 H 0.07 0.02 -0.46 -0.55 8.47 7.56 1a5rA8 MET 59 HA 0.04 0.08 0.35 -0.75 4.52 4.23 1a5rA8 MET 59 HB2 0.03 0.04 0.04 -0.04 2.15 2.22 1a5rA8 MET 59 HB3 0.04 -0.04 0.06 -0.04 2.03 2.04 1a5rA8 MET 59 HG2 0.04 -0.12 -0.06 -0.04 2.63 2.45 1a5rA8 MET 59 HG3 0.03 0.11 -0.32 -0.04 2.56 2.34 1a5rA8 MET 59 HE3 0.02 0.01 -0.02 -0.04 2.10 2.06 1a5rA8 ASN 60 H 0.05 0.15 -0.30 -0.55 8.53 7.88 1a5rA8 ASN 60 HA 0.03 0.21 0.85 -0.75 4.76 5.09 1a5rA8 ASN 60 HB2 0.02 0.02 0.01 -0.04 2.88 2.89 1a5rA8 ASN 60 HB3 0.02 -0.05 -0.03 -0.04 2.79 2.70 1a5rA8 ASN 60 HD21 0.03 -0.08 0.05 -0.04 7.03 6.98 1a5rA8 ASN 60 HD22 0.03 -0.02 0.04 -0.04 7.74 7.74 1a5rA8 SER 61 H 0.05 0.17 0.08 -0.55 8.46 8.21 1a5rA8 SER 61 HA 0.04 0.26 0.73 -0.75 4.49 4.76 1a5rA8 SER 61 HB2 0.02 0.06 -0.02 -0.04 3.95 3.98 1a5rA8 SER 61 HB3 0.02 -0.34 0.21 -0.04 3.93 3.78 1a5rA8 LEU 62 H 0.08 0.08 0.10 -0.55 8.37 8.08 1a5rA8 LEU 62 HA 0.01 0.16 0.90 -0.75 4.35 4.67 1a5rA8 LEU 62 HB2 0.08 0.08 -0.31 -0.04 1.64 1.45 1a5rA8 LEU 62 HB3 0.19 -0.17 -0.23 -0.04 1.64 1.39 1a5rA8 LEU 62 HG -0.18 -0.03 -0.25 -0.04 1.64 1.14 1a5rA8 LEU 62 HD13 -0.02 -0.01 -0.14 -0.04 0.93 0.72 1a5rA8 LEU 62 HD23 0.36 0.02 -0.11 -0.04 0.89 1.11 1a5rA8 ARG 63 H -0.04 0.28 0.04 -0.55 8.46 8.19 1a5rA8 ARG 63 HA 0.21 0.17 0.94 -0.75 4.34 4.91 1a5rA8 ARG 63 HB2 0.10 0.09 -0.14 -0.04 1.90 1.91 1a5rA8 ARG 63 HB3 0.16 -0.04 0.16 -0.04 1.80 2.04 1a5rA8 ARG 63 HG2 0.18 -0.03 -0.16 -0.04 1.67 1.62 1a5rA8 ARG 63 HG3 0.14 0.02 0.06 -0.04 1.67 1.85 1a5rA8 ARG 63 HD2 0.07 -0.02 -0.02 -0.04 3.22 3.21 1a5rA8 ARG 63 HD3 0.07 0.06 -0.04 -0.04 3.22 3.27 1a5rA8 PHE 64 H 0.39 0.19 0.13 -0.55 8.34 8.49 1a5rA8 PHE 64 HA 0.05 0.19 0.87 -0.75 4.62 4.98 1a5rA8 PHE 64 HB2 0.10 -0.00 0.09 -0.04 3.15 3.30 1a5rA8 PHE 64 HB3 0.17 0.00 -0.16 -0.04 3.06 3.03 1a5rA8 PHE 64 HD2 0.06 0.00 -0.22 -0.04 7.28 7.08 1a5rA8 PHE 64 HE2 -0.03 0.02 -0.19 -0.04 7.38 7.14 1a5rA8 PHE 64 HZ 0.26 0.08 -0.19 -0.04 7.32 7.43 1a5rA8 LEU 65 H 0.03 0.81 0.34 -0.55 8.37 9.00 1a5rA8 LEU 65 HA 0.21 0.11 0.61 -0.75 4.35 4.53 1a5rA8 LEU 65 HB2 0.38 -0.06 -0.04 -0.04 1.64 1.88 1a5rA8 LEU 65 HB3 0.04 0.05 0.27 -0.04 1.64 1.96 1a5rA8 LEU 65 HG 0.30 0.03 -0.14 -0.04 1.64 1.80 1a5rA8 LEU 65 HD13 0.09 -0.08 -0.40 -0.04 0.93 0.50 1a5rA8 LEU 65 HD23 0.15 0.04 -0.59 -0.04 0.89 0.45 1a5rA8 PHE 66 H 0.27 0.29 0.15 -0.55 8.34 8.49 1a5rA8 PHE 66 HA 0.07 0.27 1.09 -0.75 4.62 5.30 1a5rA8 PHE 66 HB2 0.12 -0.01 -0.02 -0.04 3.15 3.20 1a5rA8 PHE 66 HB3 0.09 -0.22 0.27 -0.04 3.06 3.15 1a5rA8 PHE 66 HD2 0.10 -0.02 -0.10 -0.04 7.28 7.22 1a5rA8 PHE 66 HE2 0.05 0.05 -0.05 -0.04 7.38 7.39 1a5rA8 PHE 66 HZ 0.03 -0.01 -0.09 -0.04 7.32 7.21 1a5rA8 GLU 67 H 0.32 0.06 0.21 -0.55 8.60 8.65 1a5rA8 GLU 67 HA 0.11 0.17 0.51 -0.75 4.29 4.33 1a5rA8 GLU 67 HB2 0.09 0.07 0.13 -0.04 2.09 2.34 1a5rA8 GLU 67 HB3 0.16 -0.03 0.20 -0.04 1.99 2.28 1a5rA8 GLU 67 HG2 0.07 0.08 -0.28 -0.04 2.34 2.16 1a5rA8 GLU 67 HG3 0.05 0.06 0.00 -0.04 2.34 2.40 1a5rA8 GLY 68 H 0.12 -0.15 -0.15 -0.55 8.43 7.71 1a5rA8 GLY 68 HA2 0.07 0.12 0.23 -0.51 4.01 3.92 1a5rA8 GLY 68 HA3 0.06 0.09 0.36 -0.51 4.01 4.01 1a5rA8 GLN 69 H 0.09 -0.07 0.13 -0.55 8.47 8.07 1a5rA8 GLN 69 HA 0.06 0.27 0.88 -0.75 4.36 4.81 1a5rA8 GLN 69 HB2 0.03 0.04 0.10 -0.04 2.15 2.28 1a5rA8 GLN 69 HB3 0.04 0.02 -0.07 -0.04 2.02 1.96 1a5rA8 GLN 69 HG2 0.05 -0.20 -0.01 -0.04 2.40 2.21 1a5rA8 GLN 69 HG3 0.05 0.24 -0.44 -0.04 2.39 2.20 1a5rA8 GLN 69 HE21 0.01 0.10 -0.02 -0.04 6.97 7.02 1a5rA8 GLN 69 HE22 -0.01 -0.00 -0.01 -0.04 7.69 7.64 1a5rA8 ARG 70 H 0.06 0.15 0.14 -0.55 8.46 8.25 1a5rA8 ARG 70 HA 0.15 0.18 0.53 -0.75 4.34 4.44 1a5rA8 ARG 70 HB2 0.06 -0.00 0.14 -0.04 1.90 2.06 1a5rA8 ARG 70 HB3 0.05 -0.02 0.18 -0.04 1.80 1.97 1a5rA8 ARG 70 HG2 0.09 0.06 -0.05 -0.04 1.67 1.73 1a5rA8 ARG 70 HG3 0.13 0.00 0.06 -0.04 1.67 1.83 1a5rA8 ARG 70 HD2 0.08 0.00 0.01 -0.04 3.22 3.27 1a5rA8 ARG 70 HD3 0.05 -0.01 0.02 -0.04 3.22 3.24 1a5rA8 ILE 71 H 0.18 0.37 0.40 -0.55 8.25 8.64 1a5rA8 ILE 71 HA 0.05 0.15 0.81 -0.75 4.18 4.44 1a5rA8 ILE 71 HB 0.07 -0.05 0.19 -0.04 1.89 2.06 1a5rA8 ILE 71 HG12 0.32 0.01 -0.05 -0.04 1.49 1.73 1a5rA8 ILE 71 HG13 0.14 0.00 -0.30 -0.04 1.21 1.01 1a5rA8 ILE 71 HG23 0.17 -0.06 0.05 -0.04 0.93 1.05 1a5rA8 ILE 71 HD13 -0.26 0.01 -0.08 -0.04 0.88 0.51 1a5rA8 ALA 72 H 0.08 0.12 0.20 -0.55 8.40 8.25 1a5rA8 ALA 72 HA 0.01 0.24 0.82 -0.75 4.34 4.66 1a5rA8 ALA 72 HB3 0.02 0.01 0.02 -0.04 1.41 1.43 1a5rA8 ASP 73 H -0.08 0.25 0.04 -0.55 8.40 8.06 1a5rA8 ASP 73 HA -0.31 0.12 0.75 -0.75 4.63 4.43 1a5rA8 ASP 73 HB2 -0.12 -0.26 0.13 -0.04 2.71 2.41 1a5rA8 ASP 73 HB3 -0.14 0.11 -0.06 -0.04 2.70 2.57 1a5rA8 ASN 74 H -0.20 0.25 -0.36 -0.55 8.53 7.68 1a5rA8 ASN 74 HA -1.39 0.20 0.74 -0.75 4.76 3.56 1a5rA8 ASN 74 HB2 -0.39 0.07 0.14 -0.04 2.88 2.66 1a5rA8 ASN 74 HB3 -0.30 -0.01 -0.23 -0.04 2.79 2.22 1a5rA8 ASN 74 HD21 -0.08 0.04 -0.02 -0.04 7.03 6.93 1a5rA8 ASN 74 HD22 -0.03 0.03 -0.04 -0.04 7.74 7.66 1a5rA8 HIS 75 H -0.62 0.04 -0.01 -0.55 8.41 7.28 1a5rA8 HIS 75 HA 0.02 0.23 0.89 -0.75 4.63 5.02 1a5rA8 HIS 75 HB2 -0.04 -0.09 0.07 -0.04 3.26 3.16 1a5rA8 HIS 75 HB3 -0.06 0.13 -0.14 -0.04 3.20 3.08 1a5rA8 HIS 75 HD2 -0.11 -0.09 -0.07 -0.04 6.97 6.65 1a5rA8 HIS 75 HE1 -0.38 0.06 0.04 -0.04 7.75 7.43 1a5rA8 THR 76 H 0.09 0.23 0.11 -0.55 8.28 8.16 1a5rA8 THR 76 HA -0.02 0.06 0.48 -0.75 4.39 4.15 1a5rA8 THR 76 HB 0.00 -0.01 0.10 -0.04 4.32 4.37 1a5rA8 THR 76 HG23 -0.03 0.03 -0.20 -0.04 1.22 0.99 1a5rA8 PRO 77 HA 0.03 0.16 0.37 -0.51 4.44 4.48 1a5rA8 PRO 77 HB2 0.02 0.05 -0.05 -0.04 2.28 2.27 1a5rA8 PRO 77 HB3 0.02 0.09 0.07 -0.04 2.02 2.16 1a5rA8 PRO 77 HG2 0.03 0.05 0.08 -0.04 2.03 2.15 1a5rA8 PRO 77 HG3 0.02 0.11 0.08 -0.04 2.03 2.20 1a5rA8 PRO 77 HD2 0.07 -0.06 0.15 -0.04 3.68 3.81 1a5rA8 PRO 77 HD3 0.03 0.19 0.21 -0.04 3.65 4.04 1a5rA8 LYS 78 H 0.08 0.04 -0.27 -0.55 8.42 7.71 1a5rA8 LYS 78 HA -0.01 0.10 0.32 -0.75 4.32 3.98 1a5rA8 LYS 78 HB2 -0.04 0.03 0.10 -0.04 1.87 1.92 1a5rA8 LYS 78 HB3 0.08 -0.10 0.10 -0.04 1.79 1.82 1a5rA8 LYS 78 HG2 -0.36 -0.04 -0.02 -0.04 1.46 1.01 1a5rA8 LYS 78 HG3 -0.12 0.07 -0.02 -0.04 1.46 1.35 1a5rA8 LYS 78 HD2 -0.16 0.04 0.02 -0.04 1.69 1.55 1a5rA8 LYS 78 HD3 -0.53 -0.05 0.03 -0.04 1.68 1.09 1a5rA8 LYS 78 HE2 -0.36 -0.04 0.02 -0.04 2.99 2.57 1a5rA8 LYS 78 HE3 -0.15 0.04 0.00 -0.04 2.99 2.84 1a5rA8 GLU 79 H 0.19 0.12 -0.03 -0.55 8.60 8.34 1a5rA8 GLU 79 HA 0.08 0.25 0.84 -0.75 4.29 4.71 1a5rA8 GLU 79 HB2 0.07 -0.04 0.09 -0.04 2.09 2.18 1a5rA8 GLU 79 HB3 0.21 0.02 0.19 -0.04 1.99 2.37 1a5rA8 GLU 79 HG2 0.07 0.10 0.02 -0.04 2.34 2.48 1a5rA8 GLU 79 HG3 -0.05 -0.05 -0.29 -0.04 2.34 1.90 1a5rA8 LEU 80 H 0.10 0.17 -0.37 -0.55 8.37 7.72 1a5rA8 LEU 80 HA 0.09 0.13 0.88 -0.75 4.35 4.69 1a5rA8 LEU 80 HB2 0.02 0.04 0.37 -0.04 1.64 2.02 1a5rA8 LEU 80 HB3 -0.02 0.01 0.12 -0.04 1.64 1.71 1a5rA8 LEU 80 HG -0.06 0.03 -0.04 -0.04 1.64 1.53 1a5rA8 LEU 80 HD13 -0.20 -0.03 -0.15 -0.04 0.93 0.51 1a5rA8 LEU 80 HD23 -0.23 -0.09 -0.19 -0.04 0.89 0.34 1a5rA8 GLY 81 H 0.06 0.08 -0.21 -0.55 8.43 7.81 1a5rA8 GLY 81 HA2 0.02 0.05 0.31 -0.51 4.01 3.88 1a5rA8 GLY 81 HA3 0.03 0.01 0.28 -0.51 4.01 3.82 1a5rA8 MET 82 H 0.07 -0.04 -0.82 -0.55 8.47 7.12 1a5rA8 MET 82 HA 0.04 -0.05 0.36 -0.75 4.52 4.12 1a5rA8 MET 82 HB2 0.09 0.00 -0.02 -0.04 2.15 2.19 1a5rA8 MET 82 HB3 0.06 -0.04 -0.01 -0.04 2.03 2.00 1a5rA8 MET 82 HG2 0.06 -0.03 0.09 -0.04 2.63 2.70 1a5rA8 MET 82 HG3 0.08 -0.09 -0.04 -0.04 2.56 2.47 1a5rA8 MET 82 HE3 0.06 -0.02 0.05 -0.04 2.10 2.14 1a5rA8 GLU 83 H 0.03 0.01 0.23 -0.55 8.60 8.33 1a5rA8 GLU 83 HA 0.01 0.27 0.74 -0.75 4.29 4.56 1a5rA8 GLU 83 HB2 0.01 0.11 0.03 -0.04 2.09 2.21 1a5rA8 GLU 83 HB3 0.02 -0.07 0.08 -0.04 1.99 1.98 1a5rA8 GLU 83 HG2 0.02 0.02 0.04 -0.04 2.34 2.38 1a5rA8 GLU 83 HG3 0.00 0.08 0.09 -0.04 2.34 2.48 1a5rA8 GLU 84 H 0.03 -0.13 0.17 -0.55 8.60 8.12 1a5rA8 GLU 84 HA 0.04 -0.02 0.79 -0.75 4.29 4.35 1a5rA8 GLU 84 HB2 0.03 -0.02 -0.02 -0.04 2.09 2.04 1a5rA8 GLU 84 HB3 0.03 0.01 0.16 -0.04 1.99 2.15 1a5rA8 GLU 84 HG2 0.04 0.12 0.16 -0.04 2.34 2.62 1a5rA8 GLU 84 HG3 0.03 -0.02 -0.71 -0.04 2.34 1.60 1a5rA8 GLU 85 H 0.04 -0.09 0.08 -0.55 8.60 8.08 1a5rA8 GLU 85 HA 0.04 0.34 1.02 -0.75 4.29 4.94 1a5rA8 GLU 85 HB2 0.03 -0.07 0.17 -0.04 2.09 2.19 1a5rA8 GLU 85 HB3 0.03 0.06 0.05 -0.04 1.99 2.09 1a5rA8 GLU 85 HG2 0.02 0.03 -0.05 -0.04 2.34 2.31 1a5rA8 GLU 85 HG3 0.03 0.27 -0.32 -0.04 2.34 2.28 1a5rA8 ASP 86 H 0.04 0.58 0.29 -0.55 8.40 8.77 1a5rA8 ASP 86 HA 0.03 0.15 0.82 -0.75 4.63 4.88 1a5rA8 ASP 86 HB2 0.08 -0.02 -0.38 -0.04 2.71 2.35 1a5rA8 ASP 86 HB3 0.04 -0.07 -0.06 -0.04 2.70 2.57 1a5rA8 VAL 87 H -0.17 0.20 0.14 -0.55 8.24 7.85 1a5rA8 VAL 87 HA -0.13 0.29 1.05 -0.75 4.13 4.58 1a5rA8 VAL 87 HB -0.05 -0.02 -0.14 -0.04 2.12 1.87 1a5rA8 VAL 87 HG13 -0.08 -0.00 0.09 -0.04 0.97 0.94 1a5rA8 VAL 87 HG23 -0.07 0.02 -0.04 -0.04 0.95 0.82 1a5rA8 ILE 88 H -0.23 0.54 0.33 -0.55 8.25 8.34 1a5rA8 ILE 88 HA -0.36 0.30 1.09 -0.75 4.18 4.45 1a5rA8 ILE 88 HB -0.23 -0.05 -0.04 -0.04 1.89 1.53 1a5rA8 ILE 88 HG12 -0.24 -0.08 -0.18 -0.04 1.49 0.95 1a5rA8 ILE 88 HG13 -1.87 0.13 -0.22 -0.04 1.21 -0.79 1a5rA8 ILE 88 HG23 0.07 -0.01 -0.26 -0.04 0.93 0.69 1a5rA8 ILE 88 HD13 -0.37 -0.00 -0.33 -0.04 0.88 0.13 1a5rA8 GLU 89 H -0.12 0.87 0.37 -0.55 8.60 9.17 1a5rA8 GLU 89 HA -0.26 0.17 1.12 -0.75 4.29 4.57 1a5rA8 GLU 89 HB2 -0.11 -0.06 0.11 -0.04 2.09 2.00 1a5rA8 GLU 89 HB3 -0.34 0.02 0.01 -0.04 1.99 1.64 1a5rA8 GLU 89 HG2 -0.13 0.05 -0.12 -0.04 2.34 2.10 1a5rA8 GLU 89 HG3 -0.11 -0.01 -0.36 -0.04 2.34 1.82 1a5rA8 VAL 90 H -0.37 0.70 0.34 -0.55 8.24 8.35 1a5rA8 VAL 90 HA -0.42 0.28 1.22 -0.75 4.13 4.47 1a5rA8 VAL 90 HB -0.36 -0.09 -0.10 -0.04 2.12 1.53 1a5rA8 VAL 90 HG13 -1.46 -0.03 -0.15 -0.04 0.97 -0.72 1a5rA8 VAL 90 HG23 -0.33 -0.01 -0.22 -0.04 0.95 0.35 1a5rA8 TYR 91 H -0.07 0.44 0.23 -0.55 8.29 8.34 1a5rA8 TYR 91 HA -0.05 0.02 0.96 -0.75 4.56 4.74 1a5rA8 TYR 91 HB2 -0.03 -0.04 0.16 -0.04 3.06 3.11 1a5rA8 TYR 91 HB3 -0.02 0.07 0.03 -0.04 2.98 3.02 1a5rA8 TYR 91 HD2 -0.02 -0.01 -0.05 -0.04 7.15 7.02 1a5rA8 TYR 91 HE2 -0.01 0.01 -0.09 -0.04 6.85 6.72 1a5rA8 GLN 92 H -0.01 0.01 0.23 -0.55 8.47 8.16 1a5rA8 GLN 92 HA 0.01 0.36 0.90 -0.75 4.36 4.88 1a5rA8 GLN 92 HB2 -0.01 -0.09 0.13 -0.04 2.15 2.14 1a5rA8 GLN 92 HB3 -0.01 0.11 0.08 -0.04 2.02 2.16 1a5rA8 GLN 92 HG2 -0.03 0.11 -0.04 -0.04 2.40 2.39 1a5rA8 GLN 92 HG3 -0.08 -0.12 -0.17 -0.04 2.39 1.98 1a5rA8 GLN 92 HE21 -0.03 0.04 -0.08 -0.04 6.97 6.86 1a5rA8 GLN 92 HE22 -0.04 -0.04 -0.00 -0.04 7.69 7.56 1a5rA8 GLU 93 H 0.03 0.62 0.44 -0.55 8.60 9.14 1a5rA8 GLU 93 HA 0.03 0.15 0.81 -0.75 4.29 4.53 1a5rA8 GLU 93 HB2 0.03 -0.02 0.23 -0.04 2.09 2.28 1a5rA8 GLU 93 HB3 0.02 -0.02 0.15 -0.04 1.99 2.10 1a5rA8 GLU 93 HG2 0.02 -0.01 -0.01 -0.04 2.34 2.30 1a5rA8 GLU 93 HG3 0.03 0.01 -0.14 -0.04 2.34 2.20 1a5rA8 GLN 94 H 0.01 0.10 0.06 -0.55 8.47 8.10 1a5rA8 GLN 94 HA 0.00 0.20 0.89 -0.75 4.36 4.71 1a5rA8 GLN 94 HB2 0.01 -0.04 0.04 -0.04 2.15 2.12 1a5rA8 GLN 94 HB3 -0.00 -0.05 0.03 -0.04 2.02 1.96 1a5rA8 GLN 94 HG2 0.01 -0.05 -0.61 -0.04 2.40 1.71 1a5rA8 GLN 94 HG3 0.01 -0.00 -0.13 -0.04 2.39 2.22 1a5rA8 GLN 94 HE21 0.01 -0.04 0.05 -0.04 6.97 6.95 1a5rA8 GLN 94 HE22 0.01 -0.00 -0.02 -0.04 7.69 7.63 1a5rA8 THR 95 H -0.00 0.23 0.07 -0.55 8.28 8.03 1a5rA8 THR 95 HA -0.01 0.18 0.73 -0.75 4.39 4.54 1a5rA8 THR 95 HB -0.00 0.02 0.10 -0.04 4.32 4.39 1a5rA8 THR 95 HG23 0.00 -0.01 -0.19 -0.04 1.22 0.98 1a5rA8 GLY 96 H -0.01 -0.03 -0.33 -0.55 8.43 7.51 1a5rA8 GLY 96 HA2 -0.02 -0.01 0.28 -0.51 4.01 3.75 1a5rA8 GLY 96 HA3 -0.02 0.08 0.41 -0.51 4.01 3.96 1a5rA8 GLY 97 H -0.04 0.27 0.26 -0.55 8.43 8.37 1a5rA8 GLY 97 HA2 -0.04 0.08 0.41 -0.51 4.01 3.95 1a5rA8 GLY 97 HA3 -0.15 0.03 0.35 -0.51 4.01 3.72 1a5rA8 HIS 98 H -0.34 0.15 0.15 -0.55 8.41 7.83 1a5rA8 HIS 98 HA -0.01 0.15 0.60 -0.75 4.63 4.63 1a5rA8 HIS 98 HB2 -0.00 0.01 0.12 -0.04 3.26 3.35 1a5rA8 HIS 98 HB3 -0.00 0.01 0.10 -0.04 3.20 3.26 1a5rA8 HIS 98 HD2 -0.00 0.02 0.06 -0.04 6.97 7.00 1a5rA8 HIS 98 HE1 -0.00 0.01 -0.06 -0.04 7.75 7.65 1a5rA8 SER 99 H -0.47 0.09 -0.19 -0.55 8.46 7.34 1a5rA8 SER 99 HA -0.01 0.18 0.69 -0.75 4.49 4.60 1a5rA8 SER 99 HB2 0.02 -0.07 0.05 -0.04 3.95 3.91 1a5rA8 SER 99 HB3 0.23 0.09 -0.25 -0.04 3.93 3.96 1a5rA8 THR 100 H -0.02 0.15 0.09 -0.55 8.28 7.95 1a5rA8 THR 100 HA -0.04 0.10 0.37 -0.75 4.39 4.07 1a5rA8 THR 100 HB -0.01 -0.05 0.10 -0.04 4.32 4.32 1a5rA8 THR 100 HG23 -0.01 0.01 -0.04 -0.04 1.22 1.13 1a5rA8 VAL 101 H -0.03 0.04 -0.22 -0.55 8.24 7.48 1a5rA8 VAL 101 HA -0.03 0.19 0.41 -0.75 4.13 3.96 1a5rA8 VAL 101 HB -0.01 0.04 0.03 -0.04 2.12 2.14 1a5rA8 VAL 101 HG13 -0.01 -0.01 -0.07 -0.04 0.97 0.85 1a5rA8 VAL 101 HG23 0.00 -0.00 -0.01 -0.04 0.95 0.89