============================================================================= 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 -9.898 3.136 7.144 -99.200 -91.000 TYR 11 0.840 -2.543 4.422 2.433 -99.200 -91.000 PHE 13 1.000 4.587 4.692 4.087 -99.200 -91.000 TYR 19 0.840 -4.672 1.672 10.526 -99.200 -91.000 PHE 24 1.000 -9.528 0.117 -3.532 -99.200 -91.000 HIS 28 0.900 -10.383 -7.821 -5.687 -99.200 -91.000 TYR 62 0.840 -1.389 -7.680 0.969 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2c7hA1 GLY 1 HA2 -0.02 -0.04 0.01 -0.51 4.01 3.45 2c7hA1 GLY 1 HA3 -0.01 -0.04 0.05 -0.51 4.01 3.51 2c7hA1 PRO 2 HA -0.01 0.03 0.45 -0.51 4.44 4.40 2c7hA1 PRO 2 HB2 -0.03 -0.07 0.02 -0.04 2.28 2.16 2c7hA1 PRO 2 HB3 -0.02 0.04 0.03 -0.04 2.02 2.03 2c7hA1 PRO 2 HG2 -0.03 0.01 0.02 -0.04 2.03 1.99 2c7hA1 PRO 2 HG3 -0.02 0.05 0.02 -0.04 2.03 2.04 2c7hA1 PRO 2 HD2 -0.04 0.05 0.03 -0.04 3.68 3.67 2c7hA1 PRO 2 HD3 -0.03 0.12 0.06 -0.04 3.65 3.77 2c7hA1 LEU 3 H -0.02 0.13 0.22 -0.55 8.37 8.16 2c7hA1 LEU 3 HA -0.03 0.11 0.49 -0.75 4.35 4.17 2c7hA1 LEU 3 HB2 -0.01 0.09 0.14 -0.04 1.64 1.82 2c7hA1 LEU 3 HB3 -0.01 -0.05 0.19 -0.04 1.64 1.72 2c7hA1 LEU 3 HG -0.02 -0.02 -0.16 -0.04 1.64 1.40 2c7hA1 LEU 3 HD13 -0.02 0.00 0.04 -0.04 0.93 0.92 2c7hA1 LEU 3 HD23 -0.01 -0.01 0.01 -0.04 0.89 0.84 2c7hA1 GLY 4 H -0.03 0.34 0.17 -0.55 8.43 8.36 2c7hA1 GLY 4 HA2 -0.02 0.07 0.75 -0.51 4.01 4.29 2c7hA1 GLY 4 HA3 -0.02 0.02 0.32 -0.51 4.01 3.83 2c7hA1 SER 5 H -0.03 0.16 0.08 -0.55 8.46 8.13 2c7hA1 SER 5 HA -0.04 0.20 0.65 -0.75 4.49 4.54 2c7hA1 SER 5 HB2 -0.02 0.01 0.06 -0.04 3.95 3.95 2c7hA1 SER 5 HB3 -0.02 -0.01 0.16 -0.04 3.93 4.01 2c7hA1 MET 6 H -0.06 0.02 -0.34 -0.55 8.47 7.55 2c7hA1 MET 6 HA -0.11 0.19 0.86 -0.75 4.52 4.71 2c7hA1 MET 6 HB2 -0.06 0.33 0.04 -0.04 2.15 2.41 2c7hA1 MET 6 HB3 -0.10 -0.03 -0.06 -0.04 2.03 1.80 2c7hA1 MET 6 HG2 -0.04 -0.11 -0.15 -0.04 2.63 2.29 2c7hA1 MET 6 HG3 -0.04 -0.01 -0.04 -0.04 2.56 2.43 2c7hA1 MET 6 HE3 -0.06 0.03 -0.09 -0.04 2.10 1.94 2c7hA1 SER 7 H -0.31 0.33 0.18 -0.55 8.46 8.12 2c7hA1 SER 7 HA -0.28 0.15 0.76 -0.75 4.49 4.36 2c7hA1 SER 7 HB2 -1.07 0.05 -0.27 -0.04 3.95 2.62 2c7hA1 SER 7 HB3 -0.80 -0.05 -0.21 -0.04 3.93 2.83 2c7hA1 CYS 8 H -0.19 0.26 0.08 -0.55 8.50 8.11 2c7hA1 CYS 8 HA -0.13 0.46 1.15 -0.75 4.58 5.31 2c7hA1 CYS 8 HB2 -0.03 0.07 0.01 -0.04 2.97 2.98 2c7hA1 CYS 8 HB3 -0.08 0.01 -0.13 -0.04 2.97 2.73 2c7hA1 VAL 9 H 0.23 0.50 0.25 -0.55 8.24 8.68 2c7hA1 VAL 9 HA 0.23 0.30 1.04 -0.75 4.13 4.94 2c7hA1 VAL 9 HB 0.31 -0.09 0.07 -0.04 2.12 2.37 2c7hA1 VAL 9 HG13 0.19 0.05 -0.22 -0.04 0.97 0.95 2c7hA1 VAL 9 HG23 0.33 0.04 -0.28 -0.04 0.95 1.00 2c7hA1 HIS 10 H 0.32 0.27 0.10 -0.55 8.41 8.55 2c7hA1 HIS 10 HA 0.11 0.41 0.90 -0.75 4.63 5.30 2c7hA1 HIS 10 HB2 0.01 -0.06 0.22 -0.04 3.26 3.39 2c7hA1 HIS 10 HB3 0.02 -0.04 0.01 -0.04 3.20 3.15 2c7hA1 HIS 10 HD2 0.01 0.09 -0.09 -0.04 6.97 6.93 2c7hA1 HIS 10 HE1 -0.03 -0.01 -0.07 -0.04 7.75 7.60 2c7hA1 TYR 11 H 0.02 0.71 0.25 -0.55 8.29 8.72 2c7hA1 TYR 11 HA 0.16 0.50 1.17 -0.75 4.56 5.63 2c7hA1 TYR 11 HB2 -0.01 -0.01 -0.15 -0.04 3.06 2.85 2c7hA1 TYR 11 HB3 0.05 -0.02 -0.19 -0.04 2.98 2.77 2c7hA1 TYR 11 HD2 0.03 0.09 -0.19 -0.04 7.15 7.04 2c7hA1 TYR 11 HE2 0.11 -0.01 -0.26 -0.04 6.85 6.65 2c7hA1 LYS 12 H -0.01 0.59 0.34 -0.55 8.42 8.78 2c7hA1 LYS 12 HA -0.22 0.18 1.36 -0.75 4.32 4.89 2c7hA1 LYS 12 HB2 -0.68 0.18 -0.29 -0.04 1.87 1.04 2c7hA1 LYS 12 HB3 -1.58 -0.05 -0.05 -0.04 1.79 0.07 2c7hA1 LYS 12 HG2 -0.30 -0.16 -0.11 -0.04 1.46 0.85 2c7hA1 LYS 12 HG3 -0.19 0.32 -0.43 -0.04 1.46 1.12 2c7hA1 LYS 12 HD2 -0.35 0.02 -0.29 -0.04 1.69 1.03 2c7hA1 LYS 12 HD3 -0.56 -0.07 -0.16 -0.04 1.68 0.85 2c7hA1 LYS 12 HE2 -0.07 -0.04 -0.09 -0.04 2.99 2.75 2c7hA1 LYS 12 HE3 -0.10 -0.12 -0.12 -0.04 2.99 2.61 2c7hA1 PHE 13 H 0.07 0.21 0.20 -0.55 8.34 8.27 2c7hA1 PHE 13 HA 0.04 0.20 0.91 -0.75 4.62 5.02 2c7hA1 PHE 13 HB2 0.05 0.05 0.12 -0.04 3.15 3.33 2c7hA1 PHE 13 HB3 0.00 -0.13 0.06 -0.04 3.06 2.95 2c7hA1 PHE 13 HD2 0.09 -0.16 0.06 -0.04 7.28 7.23 2c7hA1 PHE 13 HE2 0.03 -0.02 -0.09 -0.04 7.38 7.26 2c7hA1 PHE 13 HZ 0.02 -0.00 -0.16 -0.04 7.32 7.13 2c7hA1 SER 14 H 0.11 0.65 0.38 -0.55 8.46 9.05 2c7hA1 SER 14 HA 0.05 0.15 0.49 -0.75 4.49 4.42 2c7hA1 SER 14 HB2 0.07 0.02 0.09 -0.04 3.95 4.10 2c7hA1 SER 14 HB3 0.03 0.02 0.11 -0.04 3.93 4.04 2c7hA1 SER 15 H 0.45 -0.02 -0.19 -0.55 8.46 8.16 2c7hA1 SER 15 HA 0.04 0.13 0.49 -0.75 4.49 4.40 2c7hA1 SER 15 HB2 -0.22 -0.02 -0.02 -0.04 3.95 3.66 2c7hA1 SER 15 HB3 -0.09 0.04 0.08 -0.04 3.93 3.92 2c7hA1 LYS 16 H 0.11 0.26 -0.47 -0.55 8.42 7.77 2c7hA1 LYS 16 HA -0.01 0.17 0.90 -0.75 4.32 4.63 2c7hA1 LYS 16 HB2 0.02 0.04 0.18 -0.04 1.87 2.07 2c7hA1 LYS 16 HB3 -0.01 -0.10 0.13 -0.04 1.79 1.77 2c7hA1 LYS 16 HG2 -0.03 0.08 -0.08 -0.04 1.46 1.39 2c7hA1 LYS 16 HG3 0.03 -0.12 -0.07 -0.04 1.46 1.26 2c7hA1 LYS 16 HD2 0.02 -0.07 0.05 -0.04 1.69 1.65 2c7hA1 LYS 16 HD3 -0.02 0.03 -0.03 -0.04 1.68 1.62 2c7hA1 LYS 16 HE2 -0.04 0.04 -0.04 -0.04 2.99 2.92 2c7hA1 LYS 16 HE3 0.05 -0.05 -0.02 -0.04 2.99 2.93 2c7hA1 LEU 17 H -0.01 0.13 0.16 -0.55 8.37 8.11 2c7hA1 LEU 17 HA -0.01 0.17 0.52 -0.75 4.35 4.28 2c7hA1 LEU 17 HB2 -0.00 0.02 0.07 -0.04 1.64 1.69 2c7hA1 LEU 17 HB3 0.00 -0.02 0.04 -0.04 1.64 1.63 2c7hA1 LEU 17 HG 0.02 -0.01 0.12 -0.04 1.64 1.73 2c7hA1 LEU 17 HD13 0.01 0.01 0.05 -0.04 0.93 0.95 2c7hA1 LEU 17 HD23 0.01 -0.01 0.01 -0.04 0.89 0.86 2c7hA1 ASN 18 H -0.04 0.11 -0.24 -0.55 8.53 7.81 2c7hA1 ASN 18 HA 0.07 0.20 0.85 -0.75 4.76 5.13 2c7hA1 ASN 18 HB2 0.06 0.07 0.05 -0.04 2.88 3.01 2c7hA1 ASN 18 HB3 0.03 0.04 -0.25 -0.04 2.79 2.57 2c7hA1 ASN 18 HD21 0.01 0.04 -0.06 -0.04 7.03 6.99 2c7hA1 ASN 18 HD22 -0.01 -0.01 -0.06 -0.04 7.74 7.62 2c7hA1 TYR 19 H 0.27 0.16 0.13 -0.55 8.29 8.29 2c7hA1 TYR 19 HA -0.06 0.11 0.76 -0.75 4.56 4.62 2c7hA1 TYR 19 HB2 0.13 -0.01 0.04 -0.04 3.06 3.19 2c7hA1 TYR 19 HB3 0.07 0.05 -0.14 -0.04 2.98 2.92 2c7hA1 TYR 19 HD2 0.06 -0.01 -0.28 -0.04 7.15 6.89 2c7hA1 TYR 19 HE2 0.04 0.01 -0.14 -0.04 6.85 6.72 2c7hA1 ASP 20 H -0.32 0.80 0.34 -0.55 8.40 8.68 2c7hA1 ASP 20 HA -0.17 0.19 0.83 -0.75 4.63 4.72 2c7hA1 ASP 20 HB2 -0.35 -0.03 0.07 -0.04 2.71 2.36 2c7hA1 ASP 20 HB3 -1.57 0.03 0.07 -0.04 2.70 1.19 2c7hA1 THR 21 H -0.12 0.17 0.12 -0.55 8.28 7.90 2c7hA1 THR 21 HA 0.01 0.49 1.12 -0.75 4.39 5.26 2c7hA1 THR 21 HB -0.07 -0.01 -0.20 -0.04 4.32 4.00 2c7hA1 THR 21 HG23 -0.48 0.02 -0.35 -0.04 1.22 0.37 2c7hA1 VAL 22 H 0.35 0.46 0.27 -0.55 8.24 8.77 2c7hA1 VAL 22 HA 0.18 0.17 1.02 -0.75 4.13 4.74 2c7hA1 VAL 22 HB 0.19 0.04 -0.09 -0.04 2.12 2.22 2c7hA1 VAL 22 HG13 -0.05 0.01 -0.03 -0.04 0.97 0.85 2c7hA1 VAL 22 HG23 0.19 -0.01 0.07 -0.04 0.95 1.15 2c7hA1 THR 23 H 0.09 0.20 0.15 -0.55 8.28 8.17 2c7hA1 THR 23 HA -0.08 0.37 1.11 -0.75 4.39 5.04 2c7hA1 THR 23 HB -0.03 0.01 0.03 -0.04 4.32 4.28 2c7hA1 THR 23 HG23 -0.03 0.01 -0.11 -0.04 1.22 1.04 2c7hA1 PHE 24 H -0.45 0.84 0.31 -0.55 8.34 8.49 2c7hA1 PHE 24 HA 0.00 0.18 0.84 -0.75 4.62 4.88 2c7hA1 PHE 24 HB2 -0.00 -0.04 0.06 -0.04 3.15 3.13 2c7hA1 PHE 24 HB3 -0.00 -0.01 -0.20 -0.04 3.06 2.81 2c7hA1 PHE 24 HD2 0.00 0.09 -0.46 -0.04 7.28 6.88 2c7hA1 PHE 24 HE2 0.02 -0.08 -0.65 -0.04 7.38 6.63 2c7hA1 PHE 24 HZ 0.03 -0.04 -0.31 -0.04 7.32 6.96 2c7hA1 ASP 25 H 0.22 0.13 0.15 -0.55 8.40 8.35 2c7hA1 ASP 25 HA -0.01 0.32 0.90 -0.75 4.63 5.08 2c7hA1 ASP 25 HB2 0.03 0.02 0.09 -0.04 2.71 2.81 2c7hA1 ASP 25 HB3 0.03 0.04 0.02 -0.04 2.70 2.75 2c7hA1 GLY 26 H 0.01 0.32 0.11 -0.55 8.43 8.31 2c7hA1 GLY 26 HA2 0.08 0.11 0.88 -0.51 4.01 4.57 2c7hA1 GLY 26 HA3 0.01 0.04 0.33 -0.51 4.01 3.89 2c7hA1 LEU 27 H 0.08 0.10 0.17 -0.55 8.37 8.17 2c7hA1 LEU 27 HA -0.00 0.20 0.63 -0.75 4.35 4.43 2c7hA1 LEU 27 HB2 -0.16 0.05 -0.26 -0.04 1.64 1.23 2c7hA1 LEU 27 HB3 -0.53 -0.04 0.00 -0.04 1.64 1.04 2c7hA1 LEU 27 HG -0.06 0.10 0.07 -0.04 1.64 1.72 2c7hA1 LEU 27 HD13 -0.10 0.00 -0.03 -0.04 0.93 0.76 2c7hA1 LEU 27 HD23 -0.00 -0.03 -0.01 -0.04 0.89 0.81 2c7hA1 HIS 28 H -0.07 0.08 0.22 -0.55 8.41 8.10 2c7hA1 HIS 28 HA 0.10 0.25 0.97 -0.75 4.63 5.20 2c7hA1 HIS 28 HB2 -0.04 0.00 -0.40 -0.04 3.26 2.79 2c7hA1 HIS 28 HB3 0.04 -0.02 -0.22 -0.04 3.20 2.96 2c7hA1 HIS 28 HD2 0.01 -0.00 -0.04 -0.04 6.97 6.90 2c7hA1 HIS 28 HE1 0.03 0.04 -0.05 -0.04 7.75 7.72 2c7hA1 ILE 29 H -0.26 0.83 0.18 -0.55 8.25 8.44 2c7hA1 ILE 29 HA -0.21 0.19 1.11 -0.75 4.18 4.51 2c7hA1 ILE 29 HB -1.20 0.04 -0.12 -0.04 1.89 0.57 2c7hA1 ILE 29 HG12 -0.28 0.05 -0.22 -0.04 1.49 1.01 2c7hA1 ILE 29 HG13 -0.23 -0.05 0.05 -0.04 1.21 0.94 2c7hA1 ILE 29 HG23 -0.72 0.03 0.02 -0.04 0.93 0.23 2c7hA1 ILE 29 HD13 -0.23 0.00 -0.22 -0.04 0.88 0.39 2c7hA1 SER 30 H -0.11 0.17 0.15 -0.55 8.46 8.13 2c7hA1 SER 30 HA -0.11 0.21 0.58 -0.75 4.49 4.41 2c7hA1 SER 30 HB2 -0.07 -0.11 0.16 -0.04 3.95 3.89 2c7hA1 SER 30 HB3 -0.06 0.11 0.12 -0.04 3.93 4.06 2c7hA1 LEU 31 H -0.10 0.90 0.24 -0.55 8.37 8.86 2c7hA1 LEU 31 HA -0.17 0.00 0.27 -0.75 4.35 3.70 2c7hA1 LEU 31 HB2 -0.09 0.08 0.03 -0.04 1.64 1.63 2c7hA1 LEU 31 HB3 -0.05 -0.07 0.09 -0.04 1.64 1.57 2c7hA1 LEU 31 HG -0.06 -0.06 -0.23 -0.04 1.64 1.25 2c7hA1 LEU 31 HD13 -0.14 -0.02 -0.04 -0.04 0.93 0.70 2c7hA1 LEU 31 HD23 0.03 -0.01 -0.34 -0.04 0.89 0.53 2c7hA1 CYS 32 H -0.06 0.70 0.03 -0.55 8.50 8.62 2c7hA1 CYS 32 HA -0.04 0.05 0.48 -0.75 4.58 4.31 2c7hA1 CYS 32 HB2 -0.03 0.06 0.11 -0.04 2.97 3.07 2c7hA1 CYS 32 HB3 -0.04 -0.03 0.08 -0.04 2.97 2.94 2c7hA1 ASP 33 H -0.08 0.25 -0.28 -0.55 8.40 7.74 2c7hA1 ASP 33 HA -0.05 0.06 0.25 -0.75 4.63 4.13 2c7hA1 ASP 33 HB2 -0.06 -0.04 0.11 -0.04 2.71 2.68 2c7hA1 ASP 33 HB3 -0.10 0.06 0.06 -0.04 2.70 2.68 2c7hA1 LEU 34 H -0.14 0.56 -0.15 -0.55 8.37 8.09 2c7hA1 LEU 34 HA -0.18 0.02 0.28 -0.75 4.35 3.72 2c7hA1 LEU 34 HB2 -0.24 0.03 -0.13 -0.04 1.64 1.26 2c7hA1 LEU 34 HB3 -0.19 0.07 0.09 -0.04 1.64 1.57 2c7hA1 LEU 34 HG -0.27 0.00 -0.11 -0.04 1.64 1.22 2c7hA1 LEU 34 HD13 -0.22 -0.01 -0.31 -0.04 0.93 0.35 2c7hA1 LEU 34 HD23 -0.26 -0.01 -0.06 -0.04 0.89 0.52 2c7hA1 LYS 35 H -0.11 0.76 -0.15 -0.55 8.42 8.37 2c7hA1 LYS 35 HA -0.10 0.01 0.34 -0.75 4.32 3.81 2c7hA1 LYS 35 HB2 -0.05 0.09 0.17 -0.04 1.87 2.04 2c7hA1 LYS 35 HB3 -0.04 -0.09 0.04 -0.04 1.79 1.67 2c7hA1 LYS 35 HG2 -0.09 -0.07 -0.03 -0.04 1.46 1.23 2c7hA1 LYS 35 HG3 -0.09 0.20 0.07 -0.04 1.46 1.60 2c7hA1 LYS 35 HD2 -0.03 -0.22 0.16 -0.04 1.69 1.56 2c7hA1 LYS 35 HD3 -0.04 0.15 0.06 -0.04 1.68 1.81 2c7hA1 LYS 35 HE2 -0.04 -0.07 -0.20 -0.04 2.99 2.64 2c7hA1 LYS 35 HE3 -0.03 -0.01 0.03 -0.04 2.99 2.94 2c7hA1 LYS 36 H -0.06 0.59 -0.07 -0.55 8.42 8.32 2c7hA1 LYS 36 HA -0.02 -0.02 0.33 -0.75 4.32 3.85 2c7hA1 LYS 36 HB2 -0.04 0.11 0.16 -0.04 1.87 2.06 2c7hA1 LYS 36 HB3 -0.02 -0.02 0.00 -0.04 1.79 1.71 2c7hA1 LYS 36 HG2 -0.02 -0.04 0.00 -0.04 1.46 1.36 2c7hA1 LYS 36 HG3 -0.01 -0.03 0.05 -0.04 1.46 1.42 2c7hA1 LYS 36 HD2 -0.02 -0.09 0.00 -0.04 1.69 1.54 2c7hA1 LYS 36 HD3 -0.03 0.44 0.21 -0.04 1.68 2.26 2c7hA1 LYS 36 HE2 -0.02 -0.04 0.02 -0.04 2.99 2.92 2c7hA1 LYS 36 HE3 -0.01 0.00 0.02 -0.04 2.99 2.96 2c7hA1 GLN 37 H -0.06 0.64 -0.25 -0.55 8.47 8.26 2c7hA1 GLN 37 HA -0.01 0.06 0.54 -0.75 4.36 4.19 2c7hA1 GLN 37 HB2 -0.07 0.09 0.14 -0.04 2.15 2.27 2c7hA1 GLN 37 HB3 -0.01 -0.03 0.02 -0.04 2.02 1.95 2c7hA1 GLN 37 HG2 -0.01 -0.04 0.03 -0.04 2.40 2.34 2c7hA1 GLN 37 HG3 -0.04 0.23 0.05 -0.04 2.39 2.59 2c7hA1 GLN 37 HE21 -0.02 -0.04 -0.06 -0.04 6.97 6.80 2c7hA1 GLN 37 HE22 0.05 -0.01 -0.05 -0.04 7.69 7.63 2c7hA1 ILE 38 H -0.08 0.48 -0.11 -0.55 8.25 7.98 2c7hA1 ILE 38 HA 0.01 0.02 0.28 -0.75 4.18 3.74 2c7hA1 ILE 38 HB -0.08 0.08 0.12 -0.04 1.89 1.97 2c7hA1 ILE 38 HG12 -0.52 -0.05 -0.03 -0.04 1.49 0.85 2c7hA1 ILE 38 HG13 -0.29 0.24 0.11 -0.04 1.21 1.23 2c7hA1 ILE 38 HG23 0.17 -0.02 -0.15 -0.04 0.93 0.89 2c7hA1 ILE 38 HD13 -0.64 -0.03 -0.13 -0.04 0.88 0.03 2c7hA1 MET 39 H -0.00 0.81 -0.07 -0.55 8.47 8.66 2c7hA1 MET 39 HA 0.06 -0.03 0.31 -0.75 4.52 4.11 2c7hA1 MET 39 HB2 0.01 0.08 0.08 -0.04 2.15 2.28 2c7hA1 MET 39 HB3 0.02 -0.03 -0.04 -0.04 2.03 1.94 2c7hA1 MET 39 HG2 0.04 -0.07 -0.11 -0.04 2.63 2.45 2c7hA1 MET 39 HG3 0.00 0.33 -0.05 -0.04 2.56 2.80 2c7hA1 MET 39 HE3 0.01 0.01 -0.10 -0.04 2.10 1.97 2c7hA1 GLY 40 H 0.01 0.42 -0.24 -0.55 8.43 8.07 2c7hA1 GLY 40 HA2 0.01 0.08 0.32 -0.51 4.01 3.90 2c7hA1 GLY 40 HA3 0.01 0.03 0.51 -0.51 4.01 4.05 2c7hA1 ARG 41 H 0.02 0.34 -0.27 -0.55 8.46 7.99 2c7hA1 ARG 41 HA 0.03 0.03 0.46 -0.75 4.34 4.11 2c7hA1 ARG 41 HB2 0.04 0.09 0.09 -0.04 1.90 2.08 2c7hA1 ARG 41 HB3 0.06 0.03 0.23 -0.04 1.80 2.08 2c7hA1 ARG 41 HG2 0.09 0.00 -0.19 -0.04 1.67 1.53 2c7hA1 ARG 41 HG3 0.06 -0.02 0.02 -0.04 1.67 1.69 2c7hA1 ARG 41 HD2 0.09 -0.01 -0.06 -0.04 3.22 3.20 2c7hA1 ARG 41 HD3 0.17 -0.05 -0.06 -0.04 3.22 3.24 2c7hA1 GLU 42 H 0.05 0.67 -0.01 -0.55 8.60 8.76 2c7hA1 GLU 42 HA 0.01 0.09 0.35 -0.75 4.29 3.98 2c7hA1 GLU 42 HB2 0.02 0.01 -0.09 -0.04 2.09 1.99 2c7hA1 GLU 42 HB3 -0.08 -0.02 0.02 -0.04 1.99 1.86 2c7hA1 GLU 42 HG2 0.15 0.04 0.02 -0.04 2.34 2.51 2c7hA1 GLU 42 HG3 0.17 -0.09 -0.05 -0.04 2.34 2.32 2c7hA1 LYS 43 H 0.01 0.16 -0.40 -0.55 8.42 7.63 2c7hA1 LYS 43 HA 0.00 0.09 0.39 -0.75 4.32 4.05 2c7hA1 LYS 43 HB2 -0.02 0.09 0.36 -0.04 1.87 2.26 2c7hA1 LYS 43 HB3 -0.01 -0.09 0.10 -0.04 1.79 1.75 2c7hA1 LYS 43 HG2 -0.01 0.07 -0.35 -0.04 1.46 1.14 2c7hA1 LYS 43 HG3 -0.01 -0.09 -0.03 -0.04 1.46 1.29 2c7hA1 LYS 43 HD2 0.00 -0.07 0.02 -0.04 1.69 1.60 2c7hA1 LYS 43 HD3 0.00 0.05 -0.38 -0.04 1.68 1.31 2c7hA1 LYS 43 HE2 0.00 0.10 0.06 -0.04 2.99 3.11 2c7hA1 LYS 43 HE3 0.00 -0.00 -0.03 -0.04 2.99 2.92 2c7hA1 LEU 44 H 0.01 0.66 0.26 -0.55 8.37 8.76 2c7hA1 LEU 44 HA 0.00 0.21 0.90 -0.75 4.35 4.71 2c7hA1 LEU 44 HB2 0.05 -0.06 0.05 -0.04 1.64 1.64 2c7hA1 LEU 44 HB3 0.05 -0.02 -0.18 -0.04 1.64 1.46 2c7hA1 LEU 44 HG 0.06 0.02 -0.08 -0.04 1.64 1.61 2c7hA1 LEU 44 HD13 0.03 0.03 -0.35 -0.04 0.93 0.59 2c7hA1 LEU 44 HD23 0.25 -0.01 -0.17 -0.04 0.89 0.92 2c7hA1 LYS 45 H 0.01 0.20 0.06 -0.55 8.42 8.14 2c7hA1 LYS 45 HA 0.01 0.20 0.95 -0.75 4.32 4.72 2c7hA1 LYS 45 HB2 0.01 -0.08 0.08 -0.04 1.87 1.84 2c7hA1 LYS 45 HB3 0.00 0.13 0.05 -0.04 1.79 1.93 2c7hA1 LYS 45 HG2 0.01 -0.11 0.21 -0.04 1.46 1.53 2c7hA1 LYS 45 HG3 0.01 0.04 0.05 -0.04 1.46 1.52 2c7hA1 LYS 45 HD2 0.01 -0.04 0.13 -0.04 1.69 1.74 2c7hA1 LYS 45 HD3 0.01 0.02 0.03 -0.04 1.68 1.71 2c7hA1 LYS 45 HE2 -0.00 0.02 -0.00 -0.04 2.99 2.96 2c7hA1 LYS 45 HE3 -0.01 0.07 0.02 -0.04 2.99 3.03 2c7hA1 ALA 46 H 0.01 0.33 0.14 -0.55 8.40 8.34 2c7hA1 ALA 46 HA 0.01 0.37 0.57 -0.75 4.34 4.55 2c7hA1 ALA 46 HB3 0.01 0.01 0.06 -0.04 1.41 1.45 2c7hA1 ALA 47 H 0.01 0.01 -0.19 -0.55 8.40 7.68 2c7hA1 ALA 47 HA 0.00 0.17 0.57 -0.75 4.34 4.33 2c7hA1 ALA 47 HB3 0.00 0.01 0.05 -0.04 1.41 1.43 2c7hA1 ASP 48 H 0.01 0.06 -0.44 -0.55 8.40 7.48 2c7hA1 ASP 48 HA 0.01 0.17 0.90 -0.75 4.63 4.95 2c7hA1 ASP 48 HB2 0.01 -0.01 -0.04 -0.04 2.71 2.63 2c7hA1 ASP 48 HB3 0.01 0.06 0.08 -0.04 2.70 2.81 2c7hA1 CYS 49 H 0.01 0.33 0.18 -0.55 8.50 8.48 2c7hA1 CYS 49 HA 0.02 0.01 1.22 -0.75 4.58 5.08 2c7hA1 CYS 49 HB2 0.03 0.04 0.04 -0.04 2.97 3.04 2c7hA1 CYS 49 HB3 0.04 0.21 0.07 -0.04 2.97 3.25 2c7hA1 ASP 50 H 0.02 0.98 0.40 -0.55 8.40 9.25 2c7hA1 ASP 50 HA 0.01 0.13 0.74 -0.75 4.63 4.75 2c7hA1 ASP 50 HB2 0.00 0.01 -0.09 -0.04 2.71 2.59 2c7hA1 ASP 50 HB3 0.00 0.05 -0.15 -0.04 2.70 2.56 2c7hA1 LEU 51 H -0.01 0.19 0.11 -0.55 8.37 8.12 2c7hA1 LEU 51 HA -0.00 0.24 1.24 -0.75 4.35 5.07 2c7hA1 LEU 51 HB2 0.00 -0.02 -0.12 -0.04 1.64 1.47 2c7hA1 LEU 51 HB3 -0.04 -0.03 0.10 -0.04 1.64 1.63 2c7hA1 LEU 51 HG -0.13 0.01 -0.19 -0.04 1.64 1.28 2c7hA1 LEU 51 HD13 -0.05 0.06 -0.15 -0.04 0.93 0.75 2c7hA1 LEU 51 HD23 -0.04 -0.02 -0.09 -0.04 0.89 0.71 2c7hA1 GLN 52 H -0.04 0.76 0.35 -0.55 8.47 8.99 2c7hA1 GLN 52 HA -0.00 0.21 1.03 -0.75 4.36 4.85 2c7hA1 GLN 52 HB2 -0.00 -0.00 -0.09 -0.04 2.15 2.01 2c7hA1 GLN 52 HB3 -0.01 -0.00 0.03 -0.04 2.02 1.99 2c7hA1 GLN 52 HG2 -0.00 -0.01 -0.09 -0.04 2.40 2.26 2c7hA1 GLN 52 HG3 0.00 -0.03 -0.27 -0.04 2.39 2.05 2c7hA1 GLN 52 HE21 0.01 -0.06 -0.35 -0.04 6.97 6.53 2c7hA1 GLN 52 HE22 0.00 -0.04 -0.15 -0.04 7.69 7.47 2c7hA1 ILE 53 H 0.05 0.32 0.23 -0.55 8.25 8.30 2c7hA1 ILE 53 HA -0.02 0.28 1.05 -0.75 4.18 4.74 2c7hA1 ILE 53 HB 0.08 -0.06 0.06 -0.04 1.89 1.93 2c7hA1 ILE 53 HG12 -0.06 0.08 -0.21 -0.04 1.49 1.26 2c7hA1 ILE 53 HG13 -0.15 -0.02 -0.14 -0.04 1.21 0.85 2c7hA1 ILE 53 HG23 -0.06 0.00 -0.20 -0.04 0.93 0.64 2c7hA1 ILE 53 HD13 -0.15 0.01 -0.34 -0.04 0.88 0.36 2c7hA1 THR 54 H 0.06 0.76 0.37 -0.55 8.28 8.92 2c7hA1 THR 54 HA 0.07 0.18 0.89 -0.75 4.39 4.78 2c7hA1 THR 54 HB 0.03 -0.02 0.00 -0.04 4.32 4.29 2c7hA1 THR 54 HG23 -0.00 0.04 -0.25 -0.04 1.22 0.96 2c7hA1 ASN 55 H 0.03 0.89 0.14 -0.55 8.53 9.05 2c7hA1 ASN 55 HA 0.21 0.08 0.68 -0.75 4.76 4.98 2c7hA1 ASN 55 HB2 0.11 0.20 0.16 -0.04 2.88 3.30 2c7hA1 ASN 55 HB3 0.04 -0.36 0.17 -0.04 2.79 2.60 2c7hA1 ASN 55 HD21 0.36 0.08 -0.01 -0.04 7.03 7.43 2c7hA1 ASN 55 HD22 0.15 0.04 0.03 -0.04 7.74 7.92 2c7hA1 ALA 56 H 0.13 0.62 0.48 -0.55 8.40 9.08 2c7hA1 ALA 56 HA 0.08 0.16 0.56 -0.75 4.34 4.38 2c7hA1 ALA 56 HB3 0.16 0.03 0.00 -0.04 1.41 1.56 2c7hA1 GLN 57 H 0.08 -0.06 -0.01 -0.55 8.47 7.94 2c7hA1 GLN 57 HA 0.03 0.24 0.65 -0.75 4.36 4.53 2c7hA1 GLN 57 HB2 0.05 -0.09 0.15 -0.04 2.15 2.22 2c7hA1 GLN 57 HB3 0.02 0.07 0.08 -0.04 2.02 2.15 2c7hA1 GLN 57 HG2 0.02 0.08 -0.00 -0.04 2.40 2.45 2c7hA1 GLN 57 HG3 0.06 0.04 0.17 -0.04 2.39 2.62 2c7hA1 GLN 57 HE21 -0.00 0.20 0.07 -0.04 6.97 7.20 2c7hA1 GLN 57 HE22 -0.03 0.03 0.07 -0.04 7.69 7.73 2c7hA1 THR 58 H 0.04 -0.08 0.05 -0.55 8.28 7.75 2c7hA1 THR 58 HA 0.01 0.27 0.74 -0.75 4.39 4.65 2c7hA1 THR 58 HB -0.01 0.07 0.10 -0.04 4.32 4.44 2c7hA1 THR 58 HG23 0.03 0.01 -0.01 -0.04 1.22 1.21 2c7hA1 LYS 59 H 0.02 -0.07 -0.29 -0.55 8.42 7.52 2c7hA1 LYS 59 HA 0.01 0.45 0.27 -0.75 4.32 4.30 2c7hA1 LYS 59 HB2 -0.01 0.18 0.13 -0.04 1.87 2.12 2c7hA1 LYS 59 HB3 -0.01 -0.05 0.13 -0.04 1.79 1.83 2c7hA1 LYS 59 HG2 0.01 -0.00 -0.58 -0.04 1.46 0.85 2c7hA1 LYS 59 HG3 0.01 -0.02 -0.13 -0.04 1.46 1.28 2c7hA1 LYS 59 HD2 0.03 0.10 -0.08 -0.04 1.69 1.69 2c7hA1 LYS 59 HD3 0.02 0.07 -0.10 -0.04 1.68 1.63 2c7hA1 LYS 59 HE2 0.01 -0.04 0.00 -0.04 2.99 2.92 2c7hA1 LYS 59 HE3 0.02 -0.02 -0.03 -0.04 2.99 2.93 2c7hA1 GLU 60 H -0.06 -0.11 -0.34 -0.55 8.60 7.54 2c7hA1 GLU 60 HA -0.13 0.12 0.47 -0.75 4.29 3.99 2c7hA1 GLU 60 HB2 -0.14 -0.09 0.06 -0.04 2.09 1.88 2c7hA1 GLU 60 HB3 -0.40 0.04 -0.09 -0.04 1.99 1.49 2c7hA1 GLU 60 HG2 -0.09 0.07 -0.01 -0.04 2.34 2.27 2c7hA1 GLU 60 HG3 -0.11 -0.01 0.01 -0.04 2.34 2.19 2c7hA1 GLU 61 H -0.17 0.15 0.24 -0.55 8.60 8.28 2c7hA1 GLU 61 HA -0.15 0.19 0.99 -0.75 4.29 4.57 2c7hA1 GLU 61 HB2 -0.09 -0.04 0.13 -0.04 2.09 2.05 2c7hA1 GLU 61 HB3 -0.05 0.03 -0.05 -0.04 1.99 1.88 2c7hA1 GLU 61 HG2 -0.03 0.03 -0.03 -0.04 2.34 2.27 2c7hA1 GLU 61 HG3 -0.06 0.09 0.01 -0.04 2.34 2.33 2c7hA1 TYR 62 H 0.04 0.84 0.30 -0.55 8.29 8.93 2c7hA1 TYR 62 HA -0.03 0.08 0.95 -0.75 4.56 4.81 2c7hA1 TYR 62 HB2 -0.04 0.00 0.20 -0.04 3.06 3.18 2c7hA1 TYR 62 HB3 -0.04 -0.03 -0.00 -0.04 2.98 2.87 2c7hA1 TYR 62 HD2 -0.03 -0.01 -0.30 -0.04 7.15 6.76 2c7hA1 TYR 62 HE2 -0.01 0.03 -0.19 -0.04 6.85 6.64 2c7hA1 THR 63 H 0.00 0.16 0.12 -0.55 8.28 8.02 2c7hA1 THR 63 HA 0.01 0.21 0.67 -0.75 4.39 4.54 2c7hA1 THR 63 HB -0.01 0.03 0.03 -0.04 4.32 4.34 2c7hA1 THR 63 HG23 -0.02 0.02 -0.11 -0.04 1.22 1.06 2c7hA1 ASP 64 H 0.02 0.03 0.12 -0.55 8.40 8.02 2c7hA1 ASP 64 HA 0.00 0.26 0.77 -0.75 4.63 4.90 2c7hA1 ASP 64 HB2 -0.00 0.09 0.07 -0.04 2.71 2.83 2c7hA1 ASP 64 HB3 0.00 -0.11 0.02 -0.04 2.70 2.57 2c7hA1 ASP 65 H -0.01 0.25 0.17 -0.55 8.40 8.27 2c7hA1 ASP 65 HA -0.02 0.14 0.26 -0.75 4.63 4.26 2c7hA1 ASP 65 HB2 -0.02 0.04 0.11 -0.04 2.71 2.81 2c7hA1 ASP 65 HB3 -0.03 -0.09 0.13 -0.04 2.70 2.67 2c7hA1 ASN 66 H -0.01 0.05 -0.45 -0.55 8.53 7.57 2c7hA1 ASN 66 HA -0.03 0.10 0.55 -0.75 4.76 4.63 2c7hA1 ASN 66 HB2 -0.02 0.05 0.08 -0.04 2.88 2.95 2c7hA1 ASN 66 HB3 -0.01 -0.05 0.06 -0.04 2.79 2.74 2c7hA1 ASN 66 HD21 -0.01 0.01 -0.14 -0.04 7.03 6.85 2c7hA1 ASN 66 HD22 -0.02 0.01 -0.07 -0.04 7.74 7.62 2c7hA1 ALA 67 H 0.01 0.38 -0.30 -0.55 8.40 7.94 2c7hA1 ALA 67 HA 0.03 0.06 0.39 -0.75 4.34 4.07 2c7hA1 ALA 67 HB3 0.17 -0.01 0.10 -0.04 1.41 1.63 2c7hA1 LEU 68 H 0.04 0.16 0.18 -0.55 8.37 8.20 2c7hA1 LEU 68 HA -0.13 0.21 1.04 -0.75 4.35 4.71 2c7hA1 LEU 68 HB2 -0.23 -0.04 -0.24 -0.04 1.64 1.08 2c7hA1 LEU 68 HB3 -0.16 0.08 -0.12 -0.04 1.64 1.40 2c7hA1 LEU 68 HG -0.08 -0.04 0.11 -0.04 1.64 1.60 2c7hA1 LEU 68 HD13 -0.37 -0.00 -0.30 -0.04 0.93 0.22 2c7hA1 LEU 68 HD23 -0.26 0.01 -0.03 -0.04 0.89 0.58 2c7hA1 ILE 69 H -0.20 0.86 0.23 -0.55 8.25 8.58 2c7hA1 ILE 69 HA -0.09 0.25 1.05 -0.75 4.18 4.63 2c7hA1 ILE 69 HB -0.27 -0.03 0.10 -0.04 1.89 1.65 2c7hA1 ILE 69 HG12 -0.64 -0.01 -0.15 -0.04 1.49 0.65 2c7hA1 ILE 69 HG13 -1.25 0.05 -0.23 -0.04 1.21 -0.26 2c7hA1 ILE 69 HG23 -0.06 0.01 -0.14 -0.04 0.93 0.70 2c7hA1 ILE 69 HD13 -0.55 -0.04 -0.26 -0.04 0.88 -0.00 2c7hA1 PRO 70 HA 0.25 0.16 0.82 -0.51 4.44 5.16 2c7hA1 PRO 70 HB2 0.14 -0.08 -0.01 -0.04 2.28 2.28 2c7hA1 PRO 70 HB3 0.25 0.03 -0.01 -0.04 2.02 2.25 2c7hA1 PRO 70 HG2 0.12 -0.00 -0.00 -0.04 2.03 2.10 2c7hA1 PRO 70 HG3 0.14 0.08 -0.00 -0.04 2.03 2.20 2c7hA1 PRO 70 HD2 0.09 0.09 0.23 -0.04 3.68 4.05 2c7hA1 PRO 70 HD3 0.08 0.24 -0.05 -0.04 3.65 3.88 2c7hA1 LYS 71 H 0.30 0.78 0.30 -0.55 8.42 9.24 2c7hA1 LYS 71 HA 0.27 0.10 0.17 -0.75 4.32 4.11 2c7hA1 LYS 71 HB2 -0.01 0.07 0.11 -0.04 1.87 2.00 2c7hA1 LYS 71 HB3 -0.13 -0.09 -0.06 -0.04 1.79 1.47 2c7hA1 LYS 71 HG2 0.05 0.19 0.20 -0.04 1.46 1.86 2c7hA1 LYS 71 HG3 0.04 -0.04 -0.01 -0.04 1.46 1.39 2c7hA1 LYS 71 HD2 -0.06 0.02 0.06 -0.04 1.69 1.66 2c7hA1 LYS 71 HD3 -0.15 -0.01 0.10 -0.04 1.68 1.58 2c7hA1 LYS 71 HE2 -0.04 -0.04 0.10 -0.04 2.99 2.98 2c7hA1 LYS 71 HE3 -0.02 -0.06 0.03 -0.04 2.99 2.90 2c7hA1 ASN 72 H 0.11 -0.02 -0.60 -0.55 8.53 7.48 2c7hA1 ASN 72 HA 0.05 0.16 0.48 -0.75 4.76 4.70 2c7hA1 ASN 72 HB2 0.07 -0.04 -0.04 -0.04 2.88 2.83 2c7hA1 ASN 72 HB3 0.04 0.01 0.11 -0.04 2.79 2.91 2c7hA1 ASN 72 HD21 0.02 0.02 0.02 -0.04 7.03 7.06 2c7hA1 ASN 72 HD22 0.02 0.01 -0.01 -0.04 7.74 7.72 2c7hA1 SER 73 H 0.12 0.54 -0.43 -0.55 8.46 8.15 2c7hA1 SER 73 HA 0.08 0.11 0.99 -0.75 4.49 4.92 2c7hA1 SER 73 HB2 0.10 0.13 0.13 -0.04 3.95 4.27 2c7hA1 SER 73 HB3 0.13 -0.10 -0.01 -0.04 3.93 3.92 2c7hA1 SER 74 H 0.07 0.16 0.15 -0.55 8.46 8.29 2c7hA1 SER 74 HA 0.19 0.26 1.04 -0.75 4.49 5.22 2c7hA1 SER 74 HB2 0.02 -0.10 0.19 -0.04 3.95 4.02 2c7hA1 SER 74 HB3 0.05 0.10 0.12 -0.04 3.93 4.16 2c7hA1 VAL 75 H 0.23 0.57 0.29 -0.55 8.24 8.79 2c7hA1 VAL 75 HA 0.16 -0.07 1.15 -0.75 4.13 4.61 2c7hA1 VAL 75 HB 0.10 0.09 -0.11 -0.04 2.12 2.16 2c7hA1 VAL 75 HG13 0.09 -0.03 -0.30 -0.04 0.97 0.69 2c7hA1 VAL 75 HG23 0.04 0.01 -0.16 -0.04 0.95 0.79 2c7hA1 ILE 76 H 0.10 0.97 0.41 -0.55 8.25 9.18 2c7hA1 ILE 76 HA -0.01 0.22 1.04 -0.75 4.18 4.68 2c7hA1 ILE 76 HB 0.02 -0.05 0.06 -0.04 1.89 1.88 2c7hA1 ILE 76 HG12 0.08 -0.08 -0.15 -0.04 1.49 1.30 2c7hA1 ILE 76 HG13 0.03 0.03 -0.09 -0.04 1.21 1.14 2c7hA1 ILE 76 HG23 -0.05 0.01 -0.15 -0.04 0.93 0.71 2c7hA1 ILE 76 HD13 0.01 0.02 -0.16 -0.04 0.88 0.72 2c7hA1 VAL 77 H -0.11 0.92 0.33 -0.55 8.24 8.83 2c7hA1 VAL 77 HA -0.21 0.16 0.88 -0.75 4.13 4.20 2c7hA1 VAL 77 HB -0.60 -0.08 0.02 -0.04 2.12 1.42 2c7hA1 VAL 77 HG13 -0.75 -0.01 -0.22 -0.04 0.97 -0.05 2c7hA1 VAL 77 HG23 -0.02 0.02 -0.30 -0.04 0.95 0.61 2c7hA1 ARG 78 H -0.18 0.81 0.38 -0.55 8.46 8.92 2c7hA1 ARG 78 HA -0.08 0.03 0.90 -0.75 4.34 4.44 2c7hA1 ARG 78 HB2 -0.04 -0.03 -0.07 -0.04 1.90 1.73 2c7hA1 ARG 78 HB3 -0.04 0.11 0.10 -0.04 1.80 1.93 2c7hA1 ARG 78 HG2 0.01 0.10 -0.14 -0.04 1.67 1.59 2c7hA1 ARG 78 HG3 0.01 -0.01 -0.00 -0.04 1.67 1.62 2c7hA1 ARG 78 HD2 0.00 -0.03 -0.17 -0.04 3.22 2.98 2c7hA1 ARG 78 HD3 0.01 0.01 -0.08 -0.04 3.22 3.12 2c7hA1 ARG 79 H 0.12 0.14 0.17 -0.55 8.46 8.34 2c7hA1 ARG 79 HA 0.07 0.16 0.99 -0.75 4.34 4.80 2c7hA1 ARG 79 HB2 0.38 -0.03 0.04 -0.04 1.90 2.24 2c7hA1 ARG 79 HB3 0.17 -0.01 0.15 -0.04 1.80 2.07 2c7hA1 ARG 79 HG2 0.07 0.03 -0.28 -0.04 1.67 1.45 2c7hA1 ARG 79 HG3 0.11 0.06 -0.01 -0.04 1.67 1.79 2c7hA1 ARG 79 HD2 0.05 -0.04 -0.05 -0.04 3.22 3.14 2c7hA1 ARG 79 HD3 0.10 -0.01 -0.03 -0.04 3.22 3.23 2c7hA1 ILE 80 H 0.03 0.59 0.33 -0.55 8.25 8.66 2c7hA1 ILE 80 HA 0.03 0.22 0.95 -0.75 4.18 4.62 2c7hA1 ILE 80 HB 0.01 0.11 0.06 -0.04 1.89 2.02 2c7hA1 ILE 80 HG12 0.00 -0.02 -0.15 -0.04 1.49 1.28 2c7hA1 ILE 80 HG13 0.01 -0.05 -0.22 -0.04 1.21 0.91 2c7hA1 ILE 80 HG23 0.01 -0.02 -0.24 -0.04 0.93 0.65 2c7hA1 ILE 80 HD13 0.01 -0.01 -0.34 -0.04 0.88 0.49 2c7hA1 PRO 81 HA 0.02 0.12 0.69 -0.51 4.44 4.76 2c7hA1 PRO 81 HB2 0.01 0.15 0.03 -0.04 2.28 2.42 2c7hA1 PRO 81 HB3 0.01 -0.06 0.09 -0.04 2.02 2.02 2c7hA1 PRO 81 HG2 0.01 0.06 0.10 -0.04 2.03 2.15 2c7hA1 PRO 81 HG3 0.01 -0.05 -0.03 -0.04 2.03 1.92 2c7hA1 PRO 81 HD2 0.01 0.09 0.23 -0.04 3.68 3.97 2c7hA1 PRO 81 HD3 0.02 0.13 0.13 -0.04 3.65 3.89 2c7hA1 ILE 82 H 0.01 0.57 0.25 -0.55 8.25 8.53 2c7hA1 ILE 82 HA 0.00 0.08 0.42 -0.75 4.18 3.94 2c7hA1 ILE 82 HB 0.00 0.01 -0.12 -0.04 1.89 1.75 2c7hA1 ILE 82 HG12 0.01 0.04 -0.72 -0.04 1.49 0.78 2c7hA1 ILE 82 HG13 0.00 -0.27 -0.06 -0.04 1.21 0.84 2c7hA1 ILE 82 HG23 0.00 -0.01 -0.31 -0.04 0.93 0.57 2c7hA1 ILE 82 HD13 0.00 0.11 -0.26 -0.04 0.88 0.69 2c7hA1 GLY 83 H 0.00 0.10 -0.07 -0.55 8.43 7.91 2c7hA1 GLY 83 HA2 0.00 0.02 0.30 -0.51 4.01 3.82 2c7hA1 GLY 83 HA3 0.00 0.15 0.39 -0.51 4.01 4.05 2c7hA1 GLY 84 H 0.00 0.24 -0.10 -0.55 8.43 8.03 2c7hA1 GLY 84 HA2 0.00 -0.03 0.40 -0.51 4.01 3.87 2c7hA1 GLY 84 HA3 0.00 0.20 0.75 -0.51 4.01 4.45 2c7hA1 VAL 85 H 0.01 0.10 0.17 -0.55 8.24 7.97 2c7hA1 VAL 85 HA 0.00 0.17 0.81 -0.75 4.13 4.36 2c7hA1 VAL 85 HB 0.01 0.01 0.08 -0.04 2.12 2.18 2c7hA1 VAL 85 HG13 0.00 0.01 0.04 -0.04 0.97 0.99 2c7hA1 VAL 85 HG23 0.01 0.00 0.05 -0.04 0.95 0.97 2c7hA1 LYS 86 H 0.00 0.22 0.06 -0.55 8.42 8.15 2c7hA1 LYS 86 HA 0.01 0.19 0.29 -0.75 4.32 4.05 2c7hA1 LYS 86 HB2 0.00 0.01 0.01 -0.04 1.87 1.85 2c7hA1 LYS 86 HB3 0.00 0.12 -0.19 -0.04 1.79 1.67 2c7hA1 LYS 86 HG2 0.00 0.12 -0.22 -0.04 1.46 1.32 2c7hA1 LYS 86 HG3 0.00 -0.03 -0.01 -0.04 1.46 1.38 2c7hA1 LYS 86 HD2 0.00 -0.01 -0.06 -0.04 1.69 1.58 2c7hA1 LYS 86 HD3 0.00 -0.02 -0.05 -0.04 1.68 1.57 2c7hA1 LYS 86 HE2 0.00 0.02 -0.17 -0.04 2.99 2.81 2c7hA1 LYS 86 HE3 0.00 0.08 -0.23 -0.04 2.99 2.80