============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. HIS 10 0.900 -9.499 2.773 7.868 -99.200 -91.000 TYR 11 0.840 -1.994 4.506 3.480 -99.200 -91.000 PHE 13 1.000 5.142 4.379 4.752 -99.200 -91.000 TYR 19 0.840 -4.229 1.021 10.849 -99.200 -91.000 PHE 24 1.000 -9.724 1.035 -3.353 -99.200 -91.000 HIS 28 0.900 -10.978 -6.725 -5.805 -99.200 -91.000 TYR 62 0.840 -1.495 -8.351 0.876 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2c7hA8 GLY 1 HA2 -0.01 -0.02 0.13 -0.51 4.01 3.59 2c7hA8 GLY 1 HA3 -0.01 -0.05 0.14 -0.51 4.01 3.58 2c7hA8 PRO 2 HA -0.02 0.02 0.47 -0.51 4.44 4.40 2c7hA8 PRO 2 HB2 -0.02 -0.03 0.03 -0.04 2.28 2.22 2c7hA8 PRO 2 HB3 -0.02 0.03 0.06 -0.04 2.02 2.05 2c7hA8 PRO 2 HG2 -0.01 0.00 0.07 -0.04 2.03 2.05 2c7hA8 PRO 2 HG3 -0.01 0.04 0.07 -0.04 2.03 2.08 2c7hA8 PRO 2 HD2 -0.01 0.08 0.16 -0.04 3.68 3.86 2c7hA8 PRO 2 HD3 -0.01 0.11 0.14 -0.04 3.65 3.85 2c7hA8 LEU 3 H -0.02 0.15 0.22 -0.55 8.37 8.17 2c7hA8 LEU 3 HA -0.03 0.15 0.89 -0.75 4.35 4.61 2c7hA8 LEU 3 HB2 -0.02 0.02 0.09 -0.04 1.64 1.68 2c7hA8 LEU 3 HB3 -0.03 -0.14 0.06 -0.04 1.64 1.49 2c7hA8 LEU 3 HG -0.02 0.25 0.00 -0.04 1.64 1.84 2c7hA8 LEU 3 HD13 -0.01 -0.01 0.01 -0.04 0.93 0.87 2c7hA8 LEU 3 HD23 -0.02 0.01 -0.07 -0.04 0.89 0.77 2c7hA8 GLY 4 H -0.04 0.14 0.15 -0.55 8.43 8.14 2c7hA8 GLY 4 HA2 -0.08 -0.03 0.34 -0.51 4.01 3.72 2c7hA8 GLY 4 HA3 -0.07 0.17 0.57 -0.51 4.01 4.17 2c7hA8 SER 5 H -0.05 0.01 0.01 -0.55 8.46 7.89 2c7hA8 SER 5 HA -0.04 -0.00 0.21 -0.75 4.49 3.91 2c7hA8 SER 5 HB2 -0.04 0.25 -0.04 -0.04 3.95 4.08 2c7hA8 SER 5 HB3 -0.03 0.00 0.11 -0.04 3.93 3.98 2c7hA8 MET 6 H -0.07 -0.11 -0.26 -0.55 8.47 7.48 2c7hA8 MET 6 HA -0.12 -0.10 0.32 -0.75 4.52 3.87 2c7hA8 MET 6 HB2 -0.05 0.18 0.22 -0.04 2.15 2.46 2c7hA8 MET 6 HB3 -0.06 0.03 -0.00 -0.04 2.03 1.95 2c7hA8 MET 6 HG2 -0.04 -0.14 -0.15 -0.04 2.63 2.26 2c7hA8 MET 6 HG3 -0.03 0.03 -0.05 -0.04 2.56 2.46 2c7hA8 MET 6 HE3 -0.03 0.02 -0.06 -0.04 2.10 1.98 2c7hA8 SER 7 H -0.28 0.08 0.09 -0.55 8.46 7.79 2c7hA8 SER 7 HA -0.30 0.10 0.35 -0.75 4.49 3.89 2c7hA8 SER 7 HB2 -1.50 -0.01 0.01 -0.04 3.95 2.40 2c7hA8 SER 7 HB3 -1.23 0.05 -0.01 -0.04 3.93 2.69 2c7hA8 CYS 8 H -0.05 0.24 0.26 -0.55 8.50 8.40 2c7hA8 CYS 8 HA 0.17 0.51 1.03 -0.75 4.58 5.53 2c7hA8 CYS 8 HB2 -0.01 -0.11 -0.25 -0.04 2.97 2.55 2c7hA8 CYS 8 HB3 -0.02 0.05 -0.39 -0.04 2.97 2.57 2c7hA8 VAL 9 H 0.29 0.43 0.21 -0.55 8.24 8.61 2c7hA8 VAL 9 HA 0.22 0.29 1.04 -0.75 4.13 4.92 2c7hA8 VAL 9 HB 0.13 -0.10 0.07 -0.04 2.12 2.18 2c7hA8 VAL 9 HG13 0.13 0.08 -0.18 -0.04 0.97 0.96 2c7hA8 VAL 9 HG23 0.10 0.03 -0.30 -0.04 0.95 0.73 2c7hA8 HIS 10 H 0.29 0.29 0.15 -0.55 8.41 8.60 2c7hA8 HIS 10 HA 0.11 0.41 0.91 -0.75 4.63 5.30 2c7hA8 HIS 10 HB2 -0.06 -0.06 0.17 -0.04 3.26 3.27 2c7hA8 HIS 10 HB3 -0.12 -0.02 -0.01 -0.04 3.20 3.00 2c7hA8 HIS 10 HD2 0.01 0.10 -0.07 -0.04 6.97 6.97 2c7hA8 HIS 10 HE1 -0.02 -0.01 -0.07 -0.04 7.75 7.60 2c7hA8 TYR 11 H 0.05 0.73 0.34 -0.55 8.29 8.86 2c7hA8 TYR 11 HA 0.25 0.56 1.07 -0.75 4.56 5.68 2c7hA8 TYR 11 HB2 0.03 -0.03 -0.17 -0.04 3.06 2.85 2c7hA8 TYR 11 HB3 0.07 -0.02 -0.30 -0.04 2.98 2.69 2c7hA8 TYR 11 HD2 0.04 0.09 -0.26 -0.04 7.15 6.98 2c7hA8 TYR 11 HE2 0.13 -0.00 -0.21 -0.04 6.85 6.73 2c7hA8 LYS 12 H 0.07 0.46 0.38 -0.55 8.42 8.76 2c7hA8 LYS 12 HA -0.16 0.22 1.07 -0.75 4.32 4.70 2c7hA8 LYS 12 HB2 -0.35 0.09 -0.08 -0.04 1.87 1.48 2c7hA8 LYS 12 HB3 -1.26 -0.05 -0.21 -0.04 1.79 0.23 2c7hA8 LYS 12 HG2 -0.44 -0.04 -0.02 -0.04 1.46 0.92 2c7hA8 LYS 12 HG3 -0.20 0.03 -0.27 -0.04 1.46 0.99 2c7hA8 LYS 12 HD2 -0.32 0.06 -0.17 -0.04 1.69 1.22 2c7hA8 LYS 12 HD3 -0.87 -0.02 -0.14 -0.04 1.68 0.60 2c7hA8 LYS 12 HE2 -0.06 -0.04 -0.10 -0.04 2.99 2.74 2c7hA8 LYS 12 HE3 -0.09 0.00 -0.12 -0.04 2.99 2.74 2c7hA8 PHE 13 H 0.12 0.18 0.06 -0.55 8.34 8.15 2c7hA8 PHE 13 HA 0.06 0.24 0.87 -0.75 4.62 5.04 2c7hA8 PHE 13 HB2 0.07 0.01 0.05 -0.04 3.15 3.25 2c7hA8 PHE 13 HB3 0.02 0.11 -0.08 -0.04 3.06 3.06 2c7hA8 PHE 13 HD2 0.10 -0.11 0.05 -0.04 7.28 7.28 2c7hA8 PHE 13 HE2 0.03 -0.04 -0.08 -0.04 7.38 7.25 2c7hA8 PHE 13 HZ 0.01 -0.01 -0.15 -0.04 7.32 7.13 2c7hA8 SER 14 H 0.36 0.35 0.26 -0.55 8.46 8.88 2c7hA8 SER 14 HA 0.07 0.10 0.48 -0.75 4.49 4.39 2c7hA8 SER 14 HB2 0.09 0.02 0.10 -0.04 3.95 4.12 2c7hA8 SER 14 HB3 0.08 0.03 0.16 -0.04 3.93 4.17 2c7hA8 SER 15 H 0.26 0.08 -0.42 -0.55 8.46 7.84 2c7hA8 SER 15 HA 0.03 0.11 0.56 -0.75 4.49 4.43 2c7hA8 SER 15 HB2 -0.07 -0.02 0.11 -0.04 3.95 3.93 2c7hA8 SER 15 HB3 -0.02 0.03 0.04 -0.04 3.93 3.94 2c7hA8 LYS 16 H 0.01 0.10 0.02 -0.55 8.42 8.00 2c7hA8 LYS 16 HA -0.01 0.10 0.43 -0.75 4.32 4.09 2c7hA8 LYS 16 HB2 0.11 0.03 -0.18 -0.04 1.87 1.79 2c7hA8 LYS 16 HB3 -0.02 0.11 -0.01 -0.04 1.79 1.83 2c7hA8 LYS 16 HG2 -0.04 -0.02 0.06 -0.04 1.46 1.43 2c7hA8 LYS 16 HG3 -0.03 -0.02 0.00 -0.04 1.46 1.36 2c7hA8 LYS 16 HD2 -0.01 -0.01 0.04 -0.04 1.69 1.67 2c7hA8 LYS 16 HD3 -0.01 0.03 0.21 -0.04 1.68 1.87 2c7hA8 LYS 16 HE2 0.10 0.09 0.12 -0.04 2.99 3.26 2c7hA8 LYS 16 HE3 0.16 -0.05 0.02 -0.04 2.99 3.08 2c7hA8 LEU 17 H -0.02 0.17 0.05 -0.55 8.37 8.02 2c7hA8 LEU 17 HA -0.03 0.04 0.39 -0.75 4.35 4.00 2c7hA8 LEU 17 HB2 -0.01 -0.06 -0.06 -0.04 1.64 1.48 2c7hA8 LEU 17 HB3 -0.01 0.21 0.32 -0.04 1.64 2.12 2c7hA8 LEU 17 HG 0.00 0.02 -0.17 -0.04 1.64 1.45 2c7hA8 LEU 17 HD13 0.00 -0.00 0.04 -0.04 0.93 0.92 2c7hA8 LEU 17 HD23 0.00 -0.00 -0.01 -0.04 0.89 0.84 2c7hA8 ASN 18 H -0.03 0.54 -0.37 -0.55 8.53 8.13 2c7hA8 ASN 18 HA 0.04 0.15 0.73 -0.75 4.76 4.92 2c7hA8 ASN 18 HB2 0.00 0.05 0.00 -0.04 2.88 2.89 2c7hA8 ASN 18 HB3 0.06 0.01 0.12 -0.04 2.79 2.95 2c7hA8 ASN 18 HD21 0.01 0.03 0.02 -0.04 7.03 7.05 2c7hA8 ASN 18 HD22 0.02 -0.02 0.01 -0.04 7.74 7.70 2c7hA8 TYR 19 H 0.25 0.13 0.13 -0.55 8.29 8.25 2c7hA8 TYR 19 HA -0.06 0.19 0.82 -0.75 4.56 4.75 2c7hA8 TYR 19 HB2 0.15 -0.03 0.05 -0.04 3.06 3.18 2c7hA8 TYR 19 HB3 0.06 0.08 -0.05 -0.04 2.98 3.03 2c7hA8 TYR 19 HD2 0.06 -0.04 -0.32 -0.04 7.15 6.81 2c7hA8 TYR 19 HE2 0.04 0.02 -0.12 -0.04 6.85 6.75 2c7hA8 ASP 20 H -0.33 0.84 0.42 -0.55 8.40 8.77 2c7hA8 ASP 20 HA -0.15 0.22 0.93 -0.75 4.63 4.87 2c7hA8 ASP 20 HB2 -0.35 0.01 0.05 -0.04 2.71 2.39 2c7hA8 ASP 20 HB3 -1.29 -0.01 0.02 -0.04 2.70 1.38 2c7hA8 THR 21 H -0.10 0.22 0.09 -0.55 8.28 7.94 2c7hA8 THR 21 HA -0.04 0.42 1.01 -0.75 4.39 5.04 2c7hA8 THR 21 HB -0.09 0.01 -0.15 -0.04 4.32 4.06 2c7hA8 THR 21 HG23 -0.61 0.01 -0.31 -0.04 1.22 0.26 2c7hA8 VAL 22 H 0.28 0.57 0.22 -0.55 8.24 8.76 2c7hA8 VAL 22 HA 0.19 0.16 0.95 -0.75 4.13 4.68 2c7hA8 VAL 22 HB 0.23 -0.01 -0.00 -0.04 2.12 2.29 2c7hA8 VAL 22 HG13 0.10 0.02 0.05 -0.04 0.97 1.10 2c7hA8 VAL 22 HG23 0.07 0.02 -0.11 -0.04 0.95 0.89 2c7hA8 THR 23 H 0.11 0.17 0.16 -0.55 8.28 8.17 2c7hA8 THR 23 HA 0.06 0.58 1.11 -0.75 4.39 5.39 2c7hA8 THR 23 HB -0.01 -0.03 -0.07 -0.04 4.32 4.17 2c7hA8 THR 23 HG23 -0.02 0.02 -0.23 -0.04 1.22 0.96 2c7hA8 PHE 24 H -0.20 0.78 0.29 -0.55 8.34 8.66 2c7hA8 PHE 24 HA 0.00 0.15 0.79 -0.75 4.62 4.80 2c7hA8 PHE 24 HB2 0.00 -0.05 0.01 -0.04 3.15 3.08 2c7hA8 PHE 24 HB3 0.00 -0.01 -0.27 -0.04 3.06 2.75 2c7hA8 PHE 24 HD2 0.01 0.19 -0.39 -0.04 7.28 7.05 2c7hA8 PHE 24 HE2 0.02 -0.11 -0.83 -0.04 7.38 6.42 2c7hA8 PHE 24 HZ 0.02 -0.05 -0.23 -0.04 7.32 7.02 2c7hA8 ASP 25 H 0.18 0.17 0.14 -0.55 8.40 8.35 2c7hA8 ASP 25 HA -0.14 0.18 1.08 -0.75 4.63 4.99 2c7hA8 ASP 25 HB2 -0.01 0.03 0.01 -0.04 2.71 2.70 2c7hA8 ASP 25 HB3 0.04 -0.00 0.12 -0.04 2.70 2.81 2c7hA8 GLY 26 H -0.10 0.13 0.13 -0.55 8.43 8.04 2c7hA8 GLY 26 HA2 0.12 0.27 0.90 -0.51 4.01 4.79 2c7hA8 GLY 26 HA3 -0.00 0.02 0.33 -0.51 4.01 3.85 2c7hA8 LEU 27 H -0.07 0.13 0.17 -0.55 8.37 8.05 2c7hA8 LEU 27 HA -0.04 0.20 0.65 -0.75 4.35 4.40 2c7hA8 LEU 27 HB2 -0.18 0.00 0.13 -0.04 1.64 1.55 2c7hA8 LEU 27 HB3 -0.52 -0.01 0.06 -0.04 1.64 1.13 2c7hA8 LEU 27 HG -0.07 0.07 0.05 -0.04 1.64 1.64 2c7hA8 LEU 27 HD13 -0.10 0.01 -0.00 -0.04 0.93 0.80 2c7hA8 LEU 27 HD23 -0.01 -0.01 0.03 -0.04 0.89 0.86 2c7hA8 HIS 28 H -0.01 0.07 0.04 -0.55 8.41 7.96 2c7hA8 HIS 28 HA 0.14 0.23 0.90 -0.75 4.63 5.15 2c7hA8 HIS 28 HB2 -0.05 -0.00 -0.36 -0.04 3.26 2.80 2c7hA8 HIS 28 HB3 0.02 -0.02 -0.23 -0.04 3.20 2.94 2c7hA8 HIS 28 HD2 0.02 0.00 -0.08 -0.04 6.97 6.87 2c7hA8 HIS 28 HE1 0.02 0.04 -0.05 -0.04 7.75 7.71 2c7hA8 ILE 29 H -0.21 0.80 0.13 -0.55 8.25 8.41 2c7hA8 ILE 29 HA -0.12 0.15 0.96 -0.75 4.18 4.42 2c7hA8 ILE 29 HB -0.99 0.06 -0.18 -0.04 1.89 0.73 2c7hA8 ILE 29 HG12 -0.25 0.07 -0.23 -0.04 1.49 1.04 2c7hA8 ILE 29 HG13 -0.17 -0.05 0.04 -0.04 1.21 0.98 2c7hA8 ILE 29 HG23 -0.83 0.01 -0.03 -0.04 0.93 0.04 2c7hA8 ILE 29 HD13 -0.20 -0.00 -0.20 -0.04 0.88 0.44 2c7hA8 SER 30 H -0.09 0.18 0.12 -0.55 8.46 8.13 2c7hA8 SER 30 HA -0.14 0.17 0.64 -0.75 4.49 4.41 2c7hA8 SER 30 HB2 -0.07 -0.12 0.15 -0.04 3.95 3.88 2c7hA8 SER 30 HB3 -0.07 0.14 0.13 -0.04 3.93 4.09 2c7hA8 LEU 31 H -0.14 1.03 0.34 -0.55 8.37 9.06 2c7hA8 LEU 31 HA -0.16 0.03 0.28 -0.75 4.35 3.74 2c7hA8 LEU 31 HB2 -0.17 0.02 -0.03 -0.04 1.64 1.43 2c7hA8 LEU 31 HB3 -0.08 -0.06 0.10 -0.04 1.64 1.55 2c7hA8 LEU 31 HG -0.06 -0.04 -0.24 -0.04 1.64 1.26 2c7hA8 LEU 31 HD13 -0.11 -0.02 -0.05 -0.04 0.93 0.71 2c7hA8 LEU 31 HD23 0.01 0.02 -0.30 -0.04 0.89 0.57 2c7hA8 CYS 32 H -0.07 0.59 0.03 -0.55 8.50 8.51 2c7hA8 CYS 32 HA -0.05 0.05 0.44 -0.75 4.58 4.27 2c7hA8 CYS 32 HB2 -0.04 0.13 0.15 -0.04 2.97 3.16 2c7hA8 CYS 32 HB3 -0.04 -0.03 0.08 -0.04 2.97 2.94 2c7hA8 ASP 33 H -0.07 0.16 -0.33 -0.55 8.40 7.61 2c7hA8 ASP 33 HA -0.04 0.06 0.22 -0.75 4.63 4.12 2c7hA8 ASP 33 HB2 -0.04 -0.05 0.11 -0.04 2.71 2.69 2c7hA8 ASP 33 HB3 -0.09 0.10 0.12 -0.04 2.70 2.80 2c7hA8 LEU 34 H -0.12 0.59 -0.17 -0.55 8.37 8.12 2c7hA8 LEU 34 HA -0.14 0.02 0.19 -0.75 4.35 3.68 2c7hA8 LEU 34 HB2 -0.22 0.03 -0.09 -0.04 1.64 1.31 2c7hA8 LEU 34 HB3 -0.17 0.04 0.05 -0.04 1.64 1.51 2c7hA8 LEU 34 HG -0.21 -0.03 -0.08 -0.04 1.64 1.27 2c7hA8 LEU 34 HD13 -0.20 0.00 -0.12 -0.04 0.93 0.57 2c7hA8 LEU 34 HD23 -0.19 -0.01 -0.32 -0.04 0.89 0.33 2c7hA8 LYS 35 H -0.10 0.78 -0.10 -0.55 8.42 8.46 2c7hA8 LYS 35 HA -0.10 0.00 0.39 -0.75 4.32 3.85 2c7hA8 LYS 35 HB2 -0.05 0.09 0.14 -0.04 1.87 2.01 2c7hA8 LYS 35 HB3 -0.04 -0.07 0.04 -0.04 1.79 1.67 2c7hA8 LYS 35 HG2 -0.09 -0.08 -0.08 -0.04 1.46 1.17 2c7hA8 LYS 35 HG3 -0.08 0.21 0.05 -0.04 1.46 1.60 2c7hA8 LYS 35 HD2 -0.04 0.06 0.05 -0.04 1.69 1.71 2c7hA8 LYS 35 HD3 -0.04 -0.03 -0.07 -0.04 1.68 1.50 2c7hA8 LYS 35 HE2 -0.04 -0.10 -0.15 -0.04 2.99 2.66 2c7hA8 LYS 35 HE3 -0.03 -0.03 0.03 -0.04 2.99 2.92 2c7hA8 LYS 36 H -0.05 0.54 -0.18 -0.55 8.42 8.18 2c7hA8 LYS 36 HA -0.02 -0.01 0.42 -0.75 4.32 3.96 2c7hA8 LYS 36 HB2 -0.03 0.15 0.16 -0.04 1.87 2.12 2c7hA8 LYS 36 HB3 -0.01 -0.03 0.00 -0.04 1.79 1.71 2c7hA8 LYS 36 HG2 -0.02 -0.04 -0.01 -0.04 1.46 1.36 2c7hA8 LYS 36 HG3 -0.01 -0.04 0.03 -0.04 1.46 1.40 2c7hA8 LYS 36 HD2 -0.02 -0.10 -0.04 -0.04 1.69 1.49 2c7hA8 LYS 36 HD3 -0.03 0.51 0.19 -0.04 1.68 2.31 2c7hA8 LYS 36 HE2 -0.02 -0.04 0.01 -0.04 2.99 2.90 2c7hA8 LYS 36 HE3 -0.01 0.01 0.01 -0.04 2.99 2.95 2c7hA8 GLN 37 H -0.05 0.57 -0.21 -0.55 8.47 8.24 2c7hA8 GLN 37 HA -0.01 0.04 0.47 -0.75 4.36 4.11 2c7hA8 GLN 37 HB2 -0.07 0.14 0.14 -0.04 2.15 2.32 2c7hA8 GLN 37 HB3 -0.01 -0.03 -0.02 -0.04 2.02 1.92 2c7hA8 GLN 37 HG2 -0.04 0.35 -0.07 -0.04 2.40 2.60 2c7hA8 GLN 37 HG3 -0.02 -0.06 -0.10 -0.04 2.39 2.18 2c7hA8 GLN 37 HE21 -0.00 -0.05 -0.05 -0.04 6.97 6.82 2c7hA8 GLN 37 HE22 0.01 -0.02 -0.02 -0.04 7.69 7.62 2c7hA8 ILE 38 H -0.07 0.52 -0.14 -0.55 8.25 8.01 2c7hA8 ILE 38 HA -0.00 0.05 0.31 -0.75 4.18 3.78 2c7hA8 ILE 38 HB -0.08 0.07 0.13 -0.04 1.89 1.97 2c7hA8 ILE 38 HG12 -0.46 -0.04 -0.05 -0.04 1.49 0.91 2c7hA8 ILE 38 HG13 -0.25 0.26 0.07 -0.04 1.21 1.25 2c7hA8 ILE 38 HG23 0.11 -0.02 -0.14 -0.04 0.93 0.83 2c7hA8 ILE 38 HD13 -0.60 -0.03 -0.14 -0.04 0.88 0.07 2c7hA8 MET 39 H -0.00 0.77 -0.01 -0.55 8.47 8.68 2c7hA8 MET 39 HA 0.05 -0.04 0.33 -0.75 4.52 4.11 2c7hA8 MET 39 HB2 0.01 0.08 0.07 -0.04 2.15 2.27 2c7hA8 MET 39 HB3 0.02 -0.03 -0.06 -0.04 2.03 1.92 2c7hA8 MET 39 HG2 0.05 -0.08 -0.09 -0.04 2.63 2.47 2c7hA8 MET 39 HG3 0.01 0.24 0.04 -0.04 2.56 2.81 2c7hA8 MET 39 HE3 -0.01 -0.00 -0.17 -0.04 2.10 1.88 2c7hA8 GLY 40 H 0.01 0.43 -0.36 -0.55 8.43 7.95 2c7hA8 GLY 40 HA2 0.01 0.10 0.31 -0.51 4.01 3.92 2c7hA8 GLY 40 HA3 0.01 0.03 0.45 -0.51 4.01 3.99 2c7hA8 ARG 41 H 0.02 0.34 -0.29 -0.55 8.46 7.98 2c7hA8 ARG 41 HA 0.03 0.05 0.55 -0.75 4.34 4.22 2c7hA8 ARG 41 HB2 0.04 0.04 0.13 -0.04 1.90 2.07 2c7hA8 ARG 41 HB3 0.06 0.04 0.22 -0.04 1.80 2.08 2c7hA8 ARG 41 HG2 0.06 0.00 -0.21 -0.04 1.67 1.48 2c7hA8 ARG 41 HG3 0.05 -0.03 0.04 -0.04 1.67 1.69 2c7hA8 ARG 41 HD2 0.08 -0.01 -0.01 -0.04 3.22 3.24 2c7hA8 ARG 41 HD3 0.14 -0.03 -0.03 -0.04 3.22 3.25 2c7hA8 GLU 42 H 0.04 0.59 0.02 -0.55 8.60 8.71 2c7hA8 GLU 42 HA 0.01 0.18 0.63 -0.75 4.29 4.35 2c7hA8 GLU 42 HB2 0.02 -0.02 0.01 -0.04 2.09 2.06 2c7hA8 GLU 42 HB3 -0.04 -0.02 0.13 -0.04 1.99 2.02 2c7hA8 GLU 42 HG2 0.02 0.03 -0.05 -0.04 2.34 2.31 2c7hA8 GLU 42 HG3 0.09 0.01 -0.02 -0.04 2.34 2.38 2c7hA8 LYS 43 H 0.01 0.19 -0.45 -0.55 8.42 7.61 2c7hA8 LYS 43 HA 0.01 0.08 0.30 -0.75 4.32 3.95 2c7hA8 LYS 43 HB2 -0.01 0.09 0.19 -0.04 1.87 2.10 2c7hA8 LYS 43 HB3 -0.00 -0.08 0.13 -0.04 1.79 1.80 2c7hA8 LYS 43 HG2 -0.00 0.04 -0.41 -0.04 1.46 1.05 2c7hA8 LYS 43 HG3 -0.00 -0.08 -0.06 -0.04 1.46 1.28 2c7hA8 LYS 43 HD2 0.01 -0.07 0.01 -0.04 1.69 1.59 2c7hA8 LYS 43 HD3 0.01 0.00 -0.34 -0.04 1.68 1.31 2c7hA8 LYS 43 HE2 0.01 0.09 0.09 -0.04 2.99 3.14 2c7hA8 LYS 43 HE3 0.01 0.07 0.00 -0.04 2.99 3.03 2c7hA8 LEU 44 H 0.02 0.45 0.13 -0.55 8.37 8.42 2c7hA8 LEU 44 HA 0.01 0.11 0.39 -0.75 4.35 4.10 2c7hA8 LEU 44 HB2 0.04 -0.05 0.04 -0.04 1.64 1.63 2c7hA8 LEU 44 HB3 0.05 -0.03 -0.10 -0.04 1.64 1.52 2c7hA8 LEU 44 HG 0.03 0.02 -0.06 -0.04 1.64 1.59 2c7hA8 LEU 44 HD13 0.02 0.02 -0.20 -0.04 0.93 0.73 2c7hA8 LEU 44 HD23 0.24 -0.01 -0.13 -0.04 0.89 0.94 2c7hA8 LYS 45 H 0.02 0.15 0.10 -0.55 8.42 8.13 2c7hA8 LYS 45 HA 0.01 0.20 0.83 -0.75 4.32 4.60 2c7hA8 LYS 45 HB2 0.01 -0.10 0.10 -0.04 1.87 1.84 2c7hA8 LYS 45 HB3 0.01 0.13 0.08 -0.04 1.79 1.97 2c7hA8 LYS 45 HG2 0.01 0.03 0.16 -0.04 1.46 1.62 2c7hA8 LYS 45 HG3 0.02 -0.09 0.18 -0.04 1.46 1.53 2c7hA8 LYS 45 HD2 0.01 0.02 0.01 -0.04 1.69 1.69 2c7hA8 LYS 45 HD3 0.01 -0.02 0.03 -0.04 1.68 1.65 2c7hA8 LYS 45 HE2 0.00 0.04 0.03 -0.04 2.99 3.02 2c7hA8 LYS 45 HE3 0.00 0.01 0.01 -0.04 2.99 2.97 2c7hA8 ALA 46 H 0.01 0.33 0.15 -0.55 8.40 8.34 2c7hA8 ALA 46 HA 0.01 0.20 0.32 -0.75 4.34 4.11 2c7hA8 ALA 46 HB3 0.00 0.02 0.04 -0.04 1.41 1.43 2c7hA8 ALA 47 H 0.01 0.02 -0.21 -0.55 8.40 7.67 2c7hA8 ALA 47 HA 0.00 0.26 0.84 -0.75 4.34 4.69 2c7hA8 ALA 47 HB3 0.00 0.01 0.04 -0.04 1.41 1.42 2c7hA8 ASP 48 H 0.01 0.05 -0.31 -0.55 8.40 7.60 2c7hA8 ASP 48 HA 0.01 0.21 0.83 -0.75 4.63 4.93 2c7hA8 ASP 48 HB2 0.01 -0.02 0.01 -0.04 2.71 2.66 2c7hA8 ASP 48 HB3 0.01 0.04 0.12 -0.04 2.70 2.83 2c7hA8 CYS 49 H 0.01 0.38 0.14 -0.55 8.50 8.48 2c7hA8 CYS 49 HA 0.01 -0.07 1.06 -0.75 4.58 4.83 2c7hA8 CYS 49 HB2 0.03 -0.01 -0.01 -0.04 2.97 2.93 2c7hA8 CYS 49 HB3 0.03 0.25 0.03 -0.04 2.97 3.23 2c7hA8 ASP 50 H 0.01 0.79 0.33 -0.55 8.40 8.99 2c7hA8 ASP 50 HA 0.01 0.18 0.87 -0.75 4.63 4.94 2c7hA8 ASP 50 HB2 0.00 -0.02 -0.04 -0.04 2.71 2.62 2c7hA8 ASP 50 HB3 0.00 0.03 -0.16 -0.04 2.70 2.53 2c7hA8 LEU 51 H -0.01 0.19 0.14 -0.55 8.37 8.15 2c7hA8 LEU 51 HA -0.00 0.21 1.19 -0.75 4.35 5.00 2c7hA8 LEU 51 HB2 0.01 0.01 -0.07 -0.04 1.64 1.54 2c7hA8 LEU 51 HB3 -0.03 -0.04 0.11 -0.04 1.64 1.64 2c7hA8 LEU 51 HG -0.10 0.01 -0.21 -0.04 1.64 1.30 2c7hA8 LEU 51 HD13 -0.06 0.05 -0.16 -0.04 0.93 0.72 2c7hA8 LEU 51 HD23 -0.05 -0.03 -0.04 -0.04 0.89 0.73 2c7hA8 GLN 52 H -0.04 0.83 0.37 -0.55 8.47 9.09 2c7hA8 GLN 52 HA -0.01 0.20 1.03 -0.75 4.36 4.83 2c7hA8 GLN 52 HB2 -0.01 -0.01 -0.13 -0.04 2.15 1.97 2c7hA8 GLN 52 HB3 -0.02 0.02 0.01 -0.04 2.02 1.98 2c7hA8 GLN 52 HG2 -0.01 -0.03 -0.32 -0.04 2.40 2.00 2c7hA8 GLN 52 HG3 -0.00 0.05 -0.05 -0.04 2.39 2.35 2c7hA8 GLN 52 HE21 -0.01 0.03 -0.09 -0.04 6.97 6.87 2c7hA8 GLN 52 HE22 -0.01 0.00 -0.09 -0.04 7.69 7.56 2c7hA8 ILE 53 H 0.02 0.32 0.19 -0.55 8.25 8.23 2c7hA8 ILE 53 HA -0.03 0.33 1.18 -0.75 4.18 4.90 2c7hA8 ILE 53 HB 0.09 -0.04 0.08 -0.04 1.89 1.98 2c7hA8 ILE 53 HG12 -0.05 0.01 -0.29 -0.04 1.49 1.12 2c7hA8 ILE 53 HG13 -0.09 -0.03 -0.14 -0.04 1.21 0.91 2c7hA8 ILE 53 HG23 0.06 0.01 -0.16 -0.04 0.93 0.80 2c7hA8 ILE 53 HD13 -0.15 0.02 -0.25 -0.04 0.88 0.47 2c7hA8 THR 54 H 0.03 0.84 0.39 -0.55 8.28 8.99 2c7hA8 THR 54 HA -0.04 0.15 0.95 -0.75 4.39 4.70 2c7hA8 THR 54 HB 0.00 -0.01 -0.06 -0.04 4.32 4.22 2c7hA8 THR 54 HG23 -0.04 0.02 -0.29 -0.04 1.22 0.87 2c7hA8 ASN 55 H -0.09 0.68 0.14 -0.55 8.53 8.71 2c7hA8 ASN 55 HA 0.19 0.16 0.93 -0.75 4.76 5.29 2c7hA8 ASN 55 HB2 -0.01 0.20 0.18 -0.04 2.88 3.21 2c7hA8 ASN 55 HB3 -0.01 -0.40 0.24 -0.04 2.79 2.57 2c7hA8 ASN 55 HD21 0.40 0.08 0.03 -0.04 7.03 7.50 2c7hA8 ASN 55 HD22 0.15 0.04 0.07 -0.04 7.74 7.95 2c7hA8 ALA 56 H 0.12 0.80 0.44 -0.55 8.40 9.22 2c7hA8 ALA 56 HA 0.09 0.18 0.61 -0.75 4.34 4.47 2c7hA8 ALA 56 HB3 0.20 0.02 -0.16 -0.04 1.41 1.43 2c7hA8 GLN 57 H 0.06 -0.05 0.06 -0.55 8.47 8.00 2c7hA8 GLN 57 HA 0.02 0.27 0.78 -0.75 4.36 4.68 2c7hA8 GLN 57 HB2 0.04 -0.08 0.14 -0.04 2.15 2.20 2c7hA8 GLN 57 HB3 0.02 0.07 0.06 -0.04 2.02 2.13 2c7hA8 GLN 57 HG2 -0.01 0.11 -0.01 -0.04 2.40 2.45 2c7hA8 GLN 57 HG3 0.03 -0.03 0.07 -0.04 2.39 2.42 2c7hA8 GLN 57 HE21 -0.05 0.03 0.06 -0.04 6.97 6.96 2c7hA8 GLN 57 HE22 -0.02 0.28 0.16 -0.04 7.69 8.07 2c7hA8 THR 58 H 0.03 -0.10 0.07 -0.55 8.28 7.73 2c7hA8 THR 58 HA 0.00 0.30 0.85 -0.75 4.39 4.79 2c7hA8 THR 58 HB -0.02 0.08 0.09 -0.04 4.32 4.43 2c7hA8 THR 58 HG23 0.03 0.01 -0.01 -0.04 1.22 1.20 2c7hA8 LYS 59 H 0.00 -0.16 -0.25 -0.55 8.42 7.46 2c7hA8 LYS 59 HA -0.01 0.47 0.28 -0.75 4.32 4.30 2c7hA8 LYS 59 HB2 -0.01 0.20 0.17 -0.04 1.87 2.18 2c7hA8 LYS 59 HB3 -0.01 -0.04 0.15 -0.04 1.79 1.84 2c7hA8 LYS 59 HG2 0.01 -0.02 -0.64 -0.04 1.46 0.77 2c7hA8 LYS 59 HG3 0.01 -0.01 -0.14 -0.04 1.46 1.28 2c7hA8 LYS 59 HD2 0.03 0.13 -0.02 -0.04 1.69 1.78 2c7hA8 LYS 59 HD3 0.03 0.11 -0.11 -0.04 1.68 1.67 2c7hA8 LYS 59 HE2 0.00 -0.04 -0.01 -0.04 2.99 2.91 2c7hA8 LYS 59 HE3 0.03 -0.02 -0.04 -0.04 2.99 2.91 2c7hA8 GLU 60 H -0.10 -0.11 -0.15 -0.55 8.60 7.70 2c7hA8 GLU 60 HA -0.13 0.17 0.58 -0.75 4.29 4.16 2c7hA8 GLU 60 HB2 -0.12 0.07 -0.03 -0.04 2.09 1.96 2c7hA8 GLU 60 HB3 -0.29 -0.11 0.07 -0.04 1.99 1.62 2c7hA8 GLU 60 HG2 -0.37 0.19 -0.21 -0.04 2.34 1.91 2c7hA8 GLU 60 HG3 -0.15 0.01 0.05 -0.04 2.34 2.21 2c7hA8 GLU 61 H -0.15 0.17 0.19 -0.55 8.60 8.27 2c7hA8 GLU 61 HA -0.15 0.14 0.83 -0.75 4.29 4.36 2c7hA8 GLU 61 HB2 -0.08 -0.03 0.12 -0.04 2.09 2.07 2c7hA8 GLU 61 HB3 -0.06 0.01 -0.17 -0.04 1.99 1.73 2c7hA8 GLU 61 HG2 -0.03 0.01 -0.07 -0.04 2.34 2.20 2c7hA8 GLU 61 HG3 -0.04 0.03 -0.11 -0.04 2.34 2.18 2c7hA8 TYR 62 H -0.01 0.92 0.33 -0.55 8.29 8.98 2c7hA8 TYR 62 HA -0.02 0.08 0.98 -0.75 4.56 4.84 2c7hA8 TYR 62 HB2 -0.04 0.04 0.17 -0.04 3.06 3.19 2c7hA8 TYR 62 HB3 -0.04 -0.04 0.03 -0.04 2.98 2.89 2c7hA8 TYR 62 HD2 -0.03 -0.01 -0.17 -0.04 7.15 6.90 2c7hA8 TYR 62 HE2 -0.01 -0.03 -0.11 -0.04 6.85 6.66 2c7hA8 THR 63 H 0.03 0.20 0.06 -0.55 8.28 8.02 2c7hA8 THR 63 HA 0.02 0.16 0.48 -0.75 4.39 4.29 2c7hA8 THR 63 HB 0.00 0.03 0.01 -0.04 4.32 4.32 2c7hA8 THR 63 HG23 -0.01 0.02 -0.08 -0.04 1.22 1.10 2c7hA8 ASP 64 H 0.05 0.04 0.00 -0.55 8.40 7.94 2c7hA8 ASP 64 HA 0.00 0.28 0.93 -0.75 4.63 5.09 2c7hA8 ASP 64 HB2 0.02 0.02 0.09 -0.04 2.71 2.79 2c7hA8 ASP 64 HB3 -0.00 -0.15 -0.03 -0.04 2.70 2.48 2c7hA8 ASP 65 H -0.01 0.29 0.16 -0.55 8.40 8.30 2c7hA8 ASP 65 HA -0.03 0.10 0.27 -0.75 4.63 4.21 2c7hA8 ASP 65 HB2 -0.02 0.05 0.09 -0.04 2.71 2.79 2c7hA8 ASP 65 HB3 -0.03 -0.10 0.14 -0.04 2.70 2.67 2c7hA8 ASN 66 H -0.02 0.01 -0.82 -0.55 8.53 7.16 2c7hA8 ASN 66 HA -0.04 0.13 0.68 -0.75 4.76 4.78 2c7hA8 ASN 66 HB2 -0.01 -0.02 -0.02 -0.04 2.88 2.78 2c7hA8 ASN 66 HB3 -0.02 0.04 0.09 -0.04 2.79 2.86 2c7hA8 ASN 66 HD21 -0.01 -0.10 -0.03 -0.04 7.03 6.84 2c7hA8 ASN 66 HD22 -0.01 0.07 -0.04 -0.04 7.74 7.71 2c7hA8 ALA 67 H -0.03 0.42 -0.17 -0.55 8.40 8.07 2c7hA8 ALA 67 HA -0.04 0.12 0.67 -0.75 4.34 4.34 2c7hA8 ALA 67 HB3 0.01 0.01 0.09 -0.04 1.41 1.47 2c7hA8 LEU 68 H -0.15 0.21 0.16 -0.55 8.37 8.05 2c7hA8 LEU 68 HA -0.20 0.12 1.00 -0.75 4.35 4.51 2c7hA8 LEU 68 HB2 -0.27 -0.03 -0.24 -0.04 1.64 1.06 2c7hA8 LEU 68 HB3 -0.20 0.04 -0.17 -0.04 1.64 1.27 2c7hA8 LEU 68 HG -0.17 -0.03 0.10 -0.04 1.64 1.49 2c7hA8 LEU 68 HD13 -0.41 -0.00 -0.31 -0.04 0.93 0.17 2c7hA8 LEU 68 HD23 -0.30 0.02 -0.04 -0.04 0.89 0.52 2c7hA8 ILE 69 H -0.23 0.90 0.19 -0.55 8.25 8.56 2c7hA8 ILE 69 HA -0.19 0.27 1.08 -0.75 4.18 4.59 2c7hA8 ILE 69 HB -0.24 -0.01 0.06 -0.04 1.89 1.66 2c7hA8 ILE 69 HG12 -0.35 -0.01 -0.14 -0.04 1.49 0.95 2c7hA8 ILE 69 HG13 -0.76 0.07 -0.20 -0.04 1.21 0.28 2c7hA8 ILE 69 HG23 -0.06 0.02 -0.14 -0.04 0.93 0.71 2c7hA8 ILE 69 HD13 -0.45 -0.05 -0.32 -0.04 0.88 0.02 2c7hA8 PRO 70 HA 0.21 0.16 0.81 -0.51 4.44 5.11 2c7hA8 PRO 70 HB2 0.12 -0.06 0.03 -0.04 2.28 2.33 2c7hA8 PRO 70 HB3 0.23 0.03 -0.00 -0.04 2.02 2.23 2c7hA8 PRO 70 HG2 0.08 -0.03 0.04 -0.04 2.03 2.08 2c7hA8 PRO 70 HG3 0.09 0.08 0.02 -0.04 2.03 2.18 2c7hA8 PRO 70 HD2 -0.00 0.09 0.23 -0.04 3.68 3.96 2c7hA8 PRO 70 HD3 -0.01 0.22 -0.02 -0.04 3.65 3.81 2c7hA8 LYS 71 H 0.31 0.68 0.29 -0.55 8.42 9.15 2c7hA8 LYS 71 HA 0.28 0.14 0.28 -0.75 4.32 4.27 2c7hA8 LYS 71 HB2 0.09 0.08 0.24 -0.04 1.87 2.24 2c7hA8 LYS 71 HB3 0.20 -0.07 -0.01 -0.04 1.79 1.88 2c7hA8 LYS 71 HG2 0.11 0.23 0.22 -0.04 1.46 1.98 2c7hA8 LYS 71 HG3 0.07 -0.05 -0.08 -0.04 1.46 1.35 2c7hA8 LYS 71 HD2 -0.04 0.04 0.04 -0.04 1.69 1.69 2c7hA8 LYS 71 HD3 -0.17 -0.03 0.09 -0.04 1.68 1.53 2c7hA8 LYS 71 HE2 -0.05 -0.10 0.07 -0.04 2.99 2.87 2c7hA8 LYS 71 HE3 -0.01 -0.04 -0.01 -0.04 2.99 2.88 2c7hA8 ASN 72 H 0.11 -0.06 -0.78 -0.55 8.53 7.25 2c7hA8 ASN 72 HA 0.05 0.17 0.64 -0.75 4.76 4.86 2c7hA8 ASN 72 HB2 0.06 -0.03 -0.05 -0.04 2.88 2.82 2c7hA8 ASN 72 HB3 0.04 0.01 0.10 -0.04 2.79 2.90 2c7hA8 ASN 72 HD21 0.02 0.04 0.01 -0.04 7.03 7.07 2c7hA8 ASN 72 HD22 0.02 -0.00 -0.02 -0.04 7.74 7.70 2c7hA8 SER 73 H 0.09 0.41 -0.18 -0.55 8.46 8.24 2c7hA8 SER 73 HA 0.05 0.17 0.97 -0.75 4.49 4.93 2c7hA8 SER 73 HB2 0.07 0.08 0.06 -0.04 3.95 4.12 2c7hA8 SER 73 HB3 0.09 -0.06 0.05 -0.04 3.93 3.96 2c7hA8 SER 74 H 0.04 0.11 0.22 -0.55 8.46 8.28 2c7hA8 SER 74 HA 0.15 0.34 1.08 -0.75 4.49 5.29 2c7hA8 SER 74 HB2 -0.02 -0.12 0.11 -0.04 3.95 3.88 2c7hA8 SER 74 HB3 -0.09 0.10 0.06 -0.04 3.93 3.96 2c7hA8 VAL 75 H 0.23 0.78 0.39 -0.55 8.24 9.10 2c7hA8 VAL 75 HA 0.17 -0.12 1.14 -0.75 4.13 4.57 2c7hA8 VAL 75 HB 0.13 0.15 0.11 -0.04 2.12 2.47 2c7hA8 VAL 75 HG13 0.15 -0.05 -0.22 -0.04 0.97 0.81 2c7hA8 VAL 75 HG23 0.08 -0.00 -0.15 -0.04 0.95 0.84 2c7hA8 ILE 76 H 0.10 1.00 0.37 -0.55 8.25 9.16 2c7hA8 ILE 76 HA 0.05 0.18 1.08 -0.75 4.18 4.73 2c7hA8 ILE 76 HB 0.02 -0.06 -0.08 -0.04 1.89 1.73 2c7hA8 ILE 76 HG12 0.05 0.05 -0.19 -0.04 1.49 1.36 2c7hA8 ILE 76 HG13 0.12 -0.14 -0.51 -0.04 1.21 0.63 2c7hA8 ILE 76 HG23 -0.04 0.03 -0.23 -0.04 0.93 0.66 2c7hA8 ILE 76 HD13 0.04 0.02 -0.14 -0.04 0.88 0.76 2c7hA8 VAL 77 H -0.11 0.89 0.34 -0.55 8.24 8.82 2c7hA8 VAL 77 HA -0.24 0.17 0.85 -0.75 4.13 4.16 2c7hA8 VAL 77 HB -0.81 -0.06 -0.01 -0.04 2.12 1.20 2c7hA8 VAL 77 HG13 -0.73 -0.00 -0.18 -0.04 0.97 0.01 2c7hA8 VAL 77 HG23 -0.11 0.01 -0.26 -0.04 0.95 0.55 2c7hA8 ARG 78 H -0.23 0.72 0.35 -0.55 8.46 8.75 2c7hA8 ARG 78 HA -0.09 0.03 0.90 -0.75 4.34 4.42 2c7hA8 ARG 78 HB2 -0.06 -0.01 -0.22 -0.04 1.90 1.57 2c7hA8 ARG 78 HB3 -0.06 0.09 0.04 -0.04 1.80 1.83 2c7hA8 ARG 78 HG2 0.00 0.11 -0.30 -0.04 1.67 1.45 2c7hA8 ARG 78 HG3 0.01 -0.02 0.01 -0.04 1.67 1.63 2c7hA8 ARG 78 HD2 -0.01 -0.03 -0.15 -0.04 3.22 2.98 2c7hA8 ARG 78 HD3 0.00 0.02 -0.09 -0.04 3.22 3.11 2c7hA8 ARG 79 H 0.15 0.13 0.16 -0.55 8.46 8.34 2c7hA8 ARG 79 HA 0.05 0.15 0.93 -0.75 4.34 4.72 2c7hA8 ARG 79 HB2 0.26 -0.05 0.06 -0.04 1.90 2.13 2c7hA8 ARG 79 HB3 0.12 -0.01 0.09 -0.04 1.80 1.96 2c7hA8 ARG 79 HG2 0.06 0.09 -0.11 -0.04 1.67 1.68 2c7hA8 ARG 79 HG3 0.10 -0.01 -0.06 -0.04 1.67 1.66 2c7hA8 ARG 79 HD2 0.05 -0.03 -0.05 -0.04 3.22 3.15 2c7hA8 ARG 79 HD3 0.08 -0.02 -0.03 -0.04 3.22 3.21 2c7hA8 ILE 80 H 0.02 0.77 0.33 -0.55 8.25 8.83 2c7hA8 ILE 80 HA 0.02 0.21 0.88 -0.75 4.18 4.54 2c7hA8 ILE 80 HB 0.01 0.10 -0.01 -0.04 1.89 1.94 2c7hA8 ILE 80 HG12 -0.00 -0.03 -0.20 -0.04 1.49 1.22 2c7hA8 ILE 80 HG13 0.00 -0.01 -0.25 -0.04 1.21 0.91 2c7hA8 ILE 80 HG23 0.00 -0.01 -0.29 -0.04 0.93 0.59 2c7hA8 ILE 80 HD13 0.00 -0.02 -0.45 -0.04 0.88 0.37 2c7hA8 PRO 81 HA 0.01 0.08 0.57 -0.51 4.44 4.59 2c7hA8 PRO 81 HB2 0.01 -0.07 -0.14 -0.04 2.28 2.04 2c7hA8 PRO 81 HB3 0.01 0.08 0.09 -0.04 2.02 2.17 2c7hA8 PRO 81 HG2 0.01 0.07 -0.00 -0.04 2.03 2.06 2c7hA8 PRO 81 HG3 0.01 0.04 0.05 -0.04 2.03 2.09 2c7hA8 PRO 81 HD2 0.01 0.10 0.18 -0.04 3.68 3.93 2c7hA8 PRO 81 HD3 0.01 0.14 0.12 -0.04 3.65 3.89 2c7hA8 ILE 82 H 0.01 0.28 0.22 -0.55 8.25 8.21 2c7hA8 ILE 82 HA 0.00 0.04 0.31 -0.75 4.18 3.78 2c7hA8 ILE 82 HB 0.00 0.01 -0.07 -0.04 1.89 1.78 2c7hA8 ILE 82 HG12 0.01 0.27 -0.03 -0.04 1.49 1.70 2c7hA8 ILE 82 HG13 0.00 -0.22 0.03 -0.04 1.21 0.99 2c7hA8 ILE 82 HG23 0.00 -0.03 -0.27 -0.04 0.93 0.60 2c7hA8 ILE 82 HD13 0.00 0.01 -0.11 -0.04 0.88 0.74 2c7hA8 GLY 83 H 0.00 -0.00 -0.23 -0.55 8.43 7.66 2c7hA8 GLY 83 HA2 0.00 -0.00 0.25 -0.51 4.01 3.74 2c7hA8 GLY 83 HA3 0.00 0.24 0.91 -0.51 4.01 4.66 2c7hA8 GLY 84 H 0.00 0.17 -0.16 -0.55 8.43 7.90 2c7hA8 GLY 84 HA2 0.00 0.08 0.52 -0.51 4.01 4.10 2c7hA8 GLY 84 HA3 0.00 0.06 0.30 -0.51 4.01 3.86 2c7hA8 VAL 85 H 0.00 0.16 0.06 -0.55 8.24 7.90 2c7hA8 VAL 85 HA 0.00 0.10 0.70 -0.75 4.13 4.18 2c7hA8 VAL 85 HB 0.00 0.02 0.07 -0.04 2.12 2.16 2c7hA8 VAL 85 HG13 0.00 0.01 0.03 -0.04 0.97 0.98 2c7hA8 VAL 85 HG23 0.00 0.01 0.03 -0.04 0.95 0.96 2c7hA8 LYS 86 H 0.00 0.10 0.12 -0.55 8.42 8.09 2c7hA8 LYS 86 HA 0.00 0.19 0.56 -0.75 4.32 4.32 2c7hA8 LYS 86 HB2 0.01 0.05 0.17 -0.04 1.87 2.06 2c7hA8 LYS 86 HB3 0.00 -0.01 -0.22 -0.04 1.79 1.53 2c7hA8 LYS 86 HG2 0.01 0.03 0.04 -0.04 1.46 1.50 2c7hA8 LYS 86 HG3 0.01 -0.05 0.05 -0.04 1.46 1.43 2c7hA8 LYS 86 HD2 0.01 0.15 -0.05 -0.04 1.69 1.76 2c7hA8 LYS 86 HD3 0.01 -0.08 -0.01 -0.04 1.68 1.55 2c7hA8 LYS 86 HE2 0.01 -0.05 -0.05 -0.04 2.99 2.86 2c7hA8 LYS 86 HE3 0.01 0.05 0.03 -0.04 2.99 3.04