============================================================================= 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 -10.039 2.849 7.046 -99.200 -91.000 TYR 11 0.840 -2.432 4.233 2.816 -99.200 -91.000 PHE 13 1.000 4.757 4.275 4.231 -99.200 -91.000 TYR 19 0.840 -4.942 1.395 10.653 -99.200 -91.000 PHE 24 1.000 -9.499 0.148 -3.906 -99.200 -91.000 HIS 28 0.900 -10.151 -7.874 -5.805 -99.200 -91.000 TYR 62 0.840 -1.058 -8.576 1.128 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2c7hA13 GLY 1 HA2 -0.01 -0.01 0.17 -0.51 4.01 3.65 2c7hA13 GLY 1 HA3 -0.01 -0.05 0.11 -0.51 4.01 3.55 2c7hA13 PRO 2 HA -0.01 0.00 0.51 -0.51 4.44 4.43 2c7hA13 PRO 2 HB2 -0.01 -0.00 0.09 -0.04 2.28 2.31 2c7hA13 PRO 2 HB3 -0.01 0.03 0.09 -0.04 2.02 2.09 2c7hA13 PRO 2 HG2 -0.01 0.01 0.08 -0.04 2.03 2.07 2c7hA13 PRO 2 HG3 -0.01 0.03 0.07 -0.04 2.03 2.08 2c7hA13 PRO 2 HD2 -0.01 0.09 0.15 -0.04 3.68 3.87 2c7hA13 PRO 2 HD3 -0.01 0.08 0.15 -0.04 3.65 3.84 2c7hA13 LEU 3 H -0.01 0.12 0.25 -0.55 8.37 8.18 2c7hA13 LEU 3 HA -0.02 0.15 0.89 -0.75 4.35 4.62 2c7hA13 LEU 3 HB2 -0.01 -0.14 0.15 -0.04 1.64 1.60 2c7hA13 LEU 3 HB3 -0.01 0.12 0.08 -0.04 1.64 1.79 2c7hA13 LEU 3 HG -0.01 0.04 0.13 -0.04 1.64 1.75 2c7hA13 LEU 3 HD13 -0.01 -0.01 -0.13 -0.04 0.93 0.75 2c7hA13 LEU 3 HD23 -0.01 0.01 0.02 -0.04 0.89 0.87 2c7hA13 GLY 4 H -0.02 0.07 0.20 -0.55 8.43 8.13 2c7hA13 GLY 4 HA2 -0.02 0.28 0.89 -0.51 4.01 4.65 2c7hA13 GLY 4 HA3 -0.02 0.06 0.35 -0.51 4.01 3.89 2c7hA13 SER 5 H -0.03 0.03 0.07 -0.55 8.46 7.98 2c7hA13 SER 5 HA -0.06 0.22 0.66 -0.75 4.49 4.55 2c7hA13 SER 5 HB2 -0.04 0.02 0.05 -0.04 3.95 3.93 2c7hA13 SER 5 HB3 -0.05 -0.02 0.13 -0.04 3.93 3.94 2c7hA13 MET 6 H -0.06 -0.09 -0.22 -0.55 8.47 7.56 2c7hA13 MET 6 HA -0.12 0.13 0.84 -0.75 4.52 4.62 2c7hA13 MET 6 HB2 -0.05 -0.04 0.10 -0.04 2.15 2.11 2c7hA13 MET 6 HB3 -0.07 0.08 -0.05 -0.04 2.03 1.94 2c7hA13 MET 6 HG2 -0.05 0.06 -0.00 -0.04 2.63 2.60 2c7hA13 MET 6 HG3 -0.04 -0.11 -0.00 -0.04 2.56 2.36 2c7hA13 MET 6 HE3 -0.02 0.01 -0.05 -0.04 2.10 2.00 2c7hA13 SER 7 H -0.28 0.26 0.27 -0.55 8.46 8.16 2c7hA13 SER 7 HA -0.27 0.05 0.50 -0.75 4.49 4.02 2c7hA13 SER 7 HB2 -1.16 0.23 0.16 -0.04 3.95 3.14 2c7hA13 SER 7 HB3 -1.45 -0.05 -0.06 -0.04 3.93 2.33 2c7hA13 CYS 8 H -0.06 0.27 0.24 -0.55 8.50 8.40 2c7hA13 CYS 8 HA 0.14 0.51 0.96 -0.75 4.58 5.44 2c7hA13 CYS 8 HB2 -0.04 -0.07 -0.21 -0.04 2.97 2.61 2c7hA13 CYS 8 HB3 -0.04 -0.01 -0.38 -0.04 2.97 2.50 2c7hA13 VAL 9 H 0.26 0.46 0.24 -0.55 8.24 8.64 2c7hA13 VAL 9 HA 0.19 0.35 1.01 -0.75 4.13 4.92 2c7hA13 VAL 9 HB 0.13 -0.10 0.06 -0.04 2.12 2.16 2c7hA13 VAL 9 HG13 0.14 0.08 -0.23 -0.04 0.97 0.92 2c7hA13 VAL 9 HG23 0.09 0.03 -0.32 -0.04 0.95 0.71 2c7hA13 HIS 10 H 0.25 0.31 0.11 -0.55 8.41 8.53 2c7hA13 HIS 10 HA 0.12 0.39 0.88 -0.75 4.63 5.27 2c7hA13 HIS 10 HB2 -0.03 -0.04 0.19 -0.04 3.26 3.35 2c7hA13 HIS 10 HB3 -0.10 -0.03 0.01 -0.04 3.20 3.03 2c7hA13 HIS 10 HD2 0.01 0.12 -0.02 -0.04 6.97 7.03 2c7hA13 HIS 10 HE1 -0.01 -0.02 -0.08 -0.04 7.75 7.60 2c7hA13 TYR 11 H 0.06 0.75 0.31 -0.55 8.29 8.87 2c7hA13 TYR 11 HA 0.22 0.48 1.15 -0.75 4.56 5.66 2c7hA13 TYR 11 HB2 0.06 -0.02 -0.13 -0.04 3.06 2.93 2c7hA13 TYR 11 HB3 0.08 -0.03 -0.25 -0.04 2.98 2.74 2c7hA13 TYR 11 HD2 0.09 0.13 -0.23 -0.04 7.15 7.10 2c7hA13 TYR 11 HE2 0.13 -0.00 -0.34 -0.04 6.85 6.60 2c7hA13 LYS 12 H 0.08 0.47 0.34 -0.55 8.42 8.75 2c7hA13 LYS 12 HA -0.14 0.18 1.17 -0.75 4.32 4.77 2c7hA13 LYS 12 HB2 -0.40 0.29 -0.26 -0.04 1.87 1.46 2c7hA13 LYS 12 HB3 -1.22 -0.11 -0.20 -0.04 1.79 0.21 2c7hA13 LYS 12 HG2 -0.27 -0.16 -0.02 -0.04 1.46 0.97 2c7hA13 LYS 12 HG3 -0.16 0.23 -0.34 -0.04 1.46 1.15 2c7hA13 LYS 12 HD2 -0.35 0.14 -0.28 -0.04 1.69 1.16 2c7hA13 LYS 12 HD3 -0.62 -0.10 -0.13 -0.04 1.68 0.79 2c7hA13 LYS 12 HE2 -0.10 -0.03 -0.03 -0.04 2.99 2.79 2c7hA13 LYS 12 HE3 -0.10 -0.12 -0.08 -0.04 2.99 2.64 2c7hA13 PHE 13 H 0.12 0.17 0.15 -0.55 8.34 8.24 2c7hA13 PHE 13 HA 0.07 0.25 0.83 -0.75 4.62 5.01 2c7hA13 PHE 13 HB2 0.09 0.04 0.06 -0.04 3.15 3.30 2c7hA13 PHE 13 HB3 0.02 -0.11 -0.00 -0.04 3.06 2.93 2c7hA13 PHE 13 HD2 0.11 -0.17 0.02 -0.04 7.28 7.20 2c7hA13 PHE 13 HE2 0.03 -0.01 -0.11 -0.04 7.38 7.24 2c7hA13 PHE 13 HZ 0.02 -0.00 -0.18 -0.04 7.32 7.11 2c7hA13 SER 14 H -0.01 0.51 0.34 -0.55 8.46 8.76 2c7hA13 SER 14 HA 0.04 0.13 0.48 -0.75 4.49 4.39 2c7hA13 SER 14 HB2 0.20 -0.05 0.17 -0.04 3.95 4.22 2c7hA13 SER 14 HB3 0.06 0.04 0.12 -0.04 3.93 4.11 2c7hA13 SER 15 H 0.47 0.02 -0.24 -0.55 8.46 8.16 2c7hA13 SER 15 HA 0.05 0.15 0.45 -0.75 4.49 4.39 2c7hA13 SER 15 HB2 -0.13 -0.01 -0.00 -0.04 3.95 3.77 2c7hA13 SER 15 HB3 -0.04 0.04 0.11 -0.04 3.93 3.99 2c7hA13 LYS 16 H 0.11 0.50 -0.63 -0.55 8.42 7.84 2c7hA13 LYS 16 HA -0.00 0.14 0.98 -0.75 4.32 4.68 2c7hA13 LYS 16 HB2 0.05 -0.23 0.12 -0.04 1.87 1.76 2c7hA13 LYS 16 HB3 -0.04 0.18 0.06 -0.04 1.79 1.96 2c7hA13 LYS 16 HG2 -0.02 0.01 -0.02 -0.04 1.46 1.39 2c7hA13 LYS 16 HG3 -0.02 0.01 0.08 -0.04 1.46 1.49 2c7hA13 LYS 16 HD2 -0.05 0.05 -0.09 -0.04 1.69 1.57 2c7hA13 LYS 16 HD3 -0.03 -0.07 -0.65 -0.04 1.68 0.88 2c7hA13 LYS 16 HE2 -0.14 0.02 -0.08 -0.04 2.99 2.75 2c7hA13 LYS 16 HE3 0.10 -0.13 -0.04 -0.04 2.99 2.88 2c7hA13 LEU 17 H -0.02 0.11 0.16 -0.55 8.37 8.07 2c7hA13 LEU 17 HA -0.04 0.19 0.66 -0.75 4.35 4.41 2c7hA13 LEU 17 HB2 -0.01 -0.04 0.08 -0.04 1.64 1.64 2c7hA13 LEU 17 HB3 -0.01 0.00 0.07 -0.04 1.64 1.66 2c7hA13 LEU 17 HG -0.01 -0.00 -0.01 -0.04 1.64 1.58 2c7hA13 LEU 17 HD13 -0.00 -0.00 0.00 -0.04 0.93 0.89 2c7hA13 LEU 17 HD23 -0.01 0.03 -0.08 -0.04 0.89 0.79 2c7hA13 ASN 18 H -0.04 -0.04 0.01 -0.55 8.53 7.92 2c7hA13 ASN 18 HA -0.01 0.23 0.86 -0.75 4.76 5.09 2c7hA13 ASN 18 HB2 0.01 -0.02 0.01 -0.04 2.88 2.84 2c7hA13 ASN 18 HB3 0.07 0.01 0.10 -0.04 2.79 2.93 2c7hA13 ASN 18 HD21 0.02 0.02 -0.01 -0.04 7.03 7.01 2c7hA13 ASN 18 HD22 0.02 0.01 -0.03 -0.04 7.74 7.70 2c7hA13 TYR 19 H 0.24 0.12 0.11 -0.55 8.29 8.21 2c7hA13 TYR 19 HA -0.05 0.14 0.50 -0.75 4.56 4.39 2c7hA13 TYR 19 HB2 0.10 -0.04 0.05 -0.04 3.06 3.13 2c7hA13 TYR 19 HB3 0.10 0.07 -0.11 -0.04 2.98 3.00 2c7hA13 TYR 19 HD2 0.05 -0.03 -0.30 -0.04 7.15 6.83 2c7hA13 TYR 19 HE2 0.03 0.00 -0.11 -0.04 6.85 6.74 2c7hA13 ASP 20 H -0.29 0.83 0.42 -0.55 8.40 8.81 2c7hA13 ASP 20 HA -0.12 0.16 0.86 -0.75 4.63 4.77 2c7hA13 ASP 20 HB2 -1.17 0.06 0.11 -0.04 2.71 1.67 2c7hA13 ASP 20 HB3 -0.37 -0.03 0.09 -0.04 2.70 2.35 2c7hA13 THR 21 H -0.07 0.24 0.16 -0.55 8.28 8.06 2c7hA13 THR 21 HA 0.04 0.52 1.01 -0.75 4.39 5.21 2c7hA13 THR 21 HB -0.07 -0.01 -0.21 -0.04 4.32 4.00 2c7hA13 THR 21 HG23 -0.52 0.01 -0.37 -0.04 1.22 0.30 2c7hA13 VAL 22 H 0.30 0.48 0.24 -0.55 8.24 8.71 2c7hA13 VAL 22 HA 0.19 0.21 1.12 -0.75 4.13 4.90 2c7hA13 VAL 22 HB 0.14 -0.01 -0.03 -0.04 2.12 2.18 2c7hA13 VAL 22 HG13 0.03 0.01 -0.01 -0.04 0.97 0.96 2c7hA13 VAL 22 HG23 0.05 0.05 -0.02 -0.04 0.95 0.99 2c7hA13 THR 23 H 0.11 0.15 0.12 -0.55 8.28 8.11 2c7hA13 THR 23 HA 0.07 0.53 1.13 -0.75 4.39 5.37 2c7hA13 THR 23 HB -0.01 0.01 0.01 -0.04 4.32 4.29 2c7hA13 THR 23 HG23 -0.01 -0.00 -0.17 -0.04 1.22 0.99 2c7hA13 PHE 24 H -0.26 0.71 0.32 -0.55 8.34 8.56 2c7hA13 PHE 24 HA -0.00 0.10 0.58 -0.75 4.62 4.54 2c7hA13 PHE 24 HB2 -0.00 -0.04 0.02 -0.04 3.15 3.09 2c7hA13 PHE 24 HB3 -0.01 0.05 -0.29 -0.04 3.06 2.77 2c7hA13 PHE 24 HD2 0.00 0.17 -0.50 -0.04 7.28 6.90 2c7hA13 PHE 24 HE2 0.01 -0.11 -0.85 -0.04 7.38 6.39 2c7hA13 PHE 24 HZ 0.02 -0.08 -0.16 -0.04 7.32 7.05 2c7hA13 ASP 25 H 0.17 0.15 0.15 -0.55 8.40 8.33 2c7hA13 ASP 25 HA -0.11 0.21 1.03 -0.75 4.63 5.00 2c7hA13 ASP 25 HB2 0.05 -0.02 0.12 -0.04 2.71 2.81 2c7hA13 ASP 25 HB3 -0.00 0.01 0.07 -0.04 2.70 2.73 2c7hA13 GLY 26 H -0.08 0.18 0.19 -0.55 8.43 8.18 2c7hA13 GLY 26 HA2 0.10 0.24 0.91 -0.51 4.01 4.74 2c7hA13 GLY 26 HA3 -0.01 0.02 0.35 -0.51 4.01 3.86 2c7hA13 LEU 27 H -0.08 0.11 0.18 -0.55 8.37 8.04 2c7hA13 LEU 27 HA -0.04 0.21 0.74 -0.75 4.35 4.51 2c7hA13 LEU 27 HB2 -0.18 0.01 0.13 -0.04 1.64 1.55 2c7hA13 LEU 27 HB3 -0.53 -0.01 0.08 -0.04 1.64 1.14 2c7hA13 LEU 27 HG -0.07 0.06 0.05 -0.04 1.64 1.64 2c7hA13 LEU 27 HD13 -0.10 0.01 -0.00 -0.04 0.93 0.80 2c7hA13 LEU 27 HD23 0.01 -0.01 0.02 -0.04 0.89 0.87 2c7hA13 HIS 28 H -0.06 0.08 0.12 -0.55 8.41 8.00 2c7hA13 HIS 28 HA 0.12 0.24 0.94 -0.75 4.63 5.17 2c7hA13 HIS 28 HB2 -0.06 -0.01 -0.41 -0.04 3.26 2.75 2c7hA13 HIS 28 HB3 0.02 -0.02 -0.25 -0.04 3.20 2.91 2c7hA13 HIS 28 HD2 0.01 0.01 -0.07 -0.04 6.97 6.87 2c7hA13 HIS 28 HE1 0.01 0.04 -0.04 -0.04 7.75 7.72 2c7hA13 ILE 29 H -0.25 0.80 0.13 -0.55 8.25 8.38 2c7hA13 ILE 29 HA -0.11 0.18 1.06 -0.75 4.18 4.55 2c7hA13 ILE 29 HB -0.94 0.06 -0.18 -0.04 1.89 0.79 2c7hA13 ILE 29 HG12 -0.25 0.06 -0.20 -0.04 1.49 1.06 2c7hA13 ILE 29 HG13 -0.16 -0.07 0.04 -0.04 1.21 0.99 2c7hA13 ILE 29 HG23 -0.84 0.02 -0.03 -0.04 0.93 0.04 2c7hA13 ILE 29 HD13 -0.16 0.01 -0.24 -0.04 0.88 0.45 2c7hA13 SER 30 H -0.08 0.17 0.14 -0.55 8.46 8.15 2c7hA13 SER 30 HA -0.14 0.21 0.61 -0.75 4.49 4.41 2c7hA13 SER 30 HB2 -0.06 -0.16 0.14 -0.04 3.95 3.84 2c7hA13 SER 30 HB3 -0.07 0.16 0.17 -0.04 3.93 4.16 2c7hA13 LEU 31 H -0.13 0.99 0.30 -0.55 8.37 8.99 2c7hA13 LEU 31 HA -0.15 0.04 0.31 -0.75 4.35 3.79 2c7hA13 LEU 31 HB2 -0.14 0.04 0.00 -0.04 1.64 1.50 2c7hA13 LEU 31 HB3 -0.06 -0.07 0.11 -0.04 1.64 1.58 2c7hA13 LEU 31 HG -0.05 -0.05 -0.21 -0.04 1.64 1.29 2c7hA13 LEU 31 HD13 -0.09 -0.01 -0.03 -0.04 0.93 0.76 2c7hA13 LEU 31 HD23 0.03 0.00 -0.33 -0.04 0.89 0.55 2c7hA13 CYS 32 H -0.06 0.66 0.07 -0.55 8.50 8.63 2c7hA13 CYS 32 HA -0.04 0.05 0.48 -0.75 4.58 4.32 2c7hA13 CYS 32 HB2 -0.03 0.08 0.15 -0.04 2.97 3.12 2c7hA13 CYS 32 HB3 -0.04 -0.03 0.08 -0.04 2.97 2.94 2c7hA13 ASP 33 H -0.07 0.14 -0.36 -0.55 8.40 7.57 2c7hA13 ASP 33 HA -0.04 0.06 0.22 -0.75 4.63 4.12 2c7hA13 ASP 33 HB2 -0.08 0.11 0.15 -0.04 2.71 2.84 2c7hA13 ASP 33 HB3 -0.05 0.04 0.03 -0.04 2.70 2.68 2c7hA13 LEU 34 H -0.12 0.58 -0.17 -0.55 8.37 8.12 2c7hA13 LEU 34 HA -0.14 0.06 0.31 -0.75 4.35 3.82 2c7hA13 LEU 34 HB2 -0.24 0.03 -0.08 -0.04 1.64 1.31 2c7hA13 LEU 34 HB3 -0.17 0.01 0.04 -0.04 1.64 1.48 2c7hA13 LEU 34 HG -0.25 -0.03 -0.09 -0.04 1.64 1.23 2c7hA13 LEU 34 HD13 -0.22 0.00 -0.13 -0.04 0.93 0.55 2c7hA13 LEU 34 HD23 -0.17 -0.00 -0.29 -0.04 0.89 0.38 2c7hA13 LYS 35 H -0.08 0.80 -0.07 -0.55 8.42 8.51 2c7hA13 LYS 35 HA -0.06 -0.00 0.30 -0.75 4.32 3.80 2c7hA13 LYS 35 HB2 -0.04 0.06 0.14 -0.04 1.87 2.00 2c7hA13 LYS 35 HB3 -0.02 -0.07 0.02 -0.04 1.79 1.68 2c7hA13 LYS 35 HG2 -0.05 -0.07 -0.04 -0.04 1.46 1.26 2c7hA13 LYS 35 HG3 -0.06 0.16 0.06 -0.04 1.46 1.58 2c7hA13 LYS 35 HD2 -0.02 -0.07 0.09 -0.04 1.69 1.65 2c7hA13 LYS 35 HD3 -0.02 0.07 0.01 -0.04 1.68 1.70 2c7hA13 LYS 35 HE2 -0.03 -0.10 -0.28 -0.04 2.99 2.55 2c7hA13 LYS 35 HE3 -0.02 -0.00 -0.01 -0.04 2.99 2.92 2c7hA13 LYS 36 H -0.04 0.53 -0.18 -0.55 8.42 8.18 2c7hA13 LYS 36 HA -0.01 -0.00 0.35 -0.75 4.32 3.90 2c7hA13 LYS 36 HB2 -0.02 0.17 0.14 -0.04 1.87 2.12 2c7hA13 LYS 36 HB3 -0.01 -0.02 0.00 -0.04 1.79 1.72 2c7hA13 LYS 36 HG2 -0.01 -0.03 0.01 -0.04 1.46 1.39 2c7hA13 LYS 36 HG3 -0.01 -0.04 0.04 -0.04 1.46 1.42 2c7hA13 LYS 36 HD2 -0.01 -0.10 -0.01 -0.04 1.69 1.53 2c7hA13 LYS 36 HD3 -0.02 0.49 0.20 -0.04 1.68 2.30 2c7hA13 LYS 36 HE2 -0.01 -0.03 0.01 -0.04 2.99 2.92 2c7hA13 LYS 36 HE3 -0.01 0.00 0.01 -0.04 2.99 2.96 2c7hA13 GLN 37 H -0.04 0.39 -0.34 -0.55 8.47 7.93 2c7hA13 GLN 37 HA -0.00 0.06 0.48 -0.75 4.36 4.14 2c7hA13 GLN 37 HB2 -0.05 0.11 0.17 -0.04 2.15 2.33 2c7hA13 GLN 37 HB3 -0.00 -0.03 0.05 -0.04 2.02 1.99 2c7hA13 GLN 37 HG2 -0.02 0.31 0.13 -0.04 2.40 2.77 2c7hA13 GLN 37 HG3 -0.00 -0.03 0.02 -0.04 2.39 2.34 2c7hA13 GLN 37 HE21 0.02 -0.01 0.02 -0.04 6.97 6.97 2c7hA13 GLN 37 HE22 0.02 -0.02 0.01 -0.04 7.69 7.65 2c7hA13 ILE 38 H -0.06 0.58 -0.07 -0.55 8.25 8.15 2c7hA13 ILE 38 HA 0.01 0.04 0.37 -0.75 4.18 3.84 2c7hA13 ILE 38 HB -0.04 0.06 0.08 -0.04 1.89 1.95 2c7hA13 ILE 38 HG12 -0.45 -0.03 -0.05 -0.04 1.49 0.92 2c7hA13 ILE 38 HG13 -0.24 0.26 0.04 -0.04 1.21 1.22 2c7hA13 ILE 38 HG23 0.22 -0.02 -0.16 -0.04 0.93 0.93 2c7hA13 ILE 38 HD13 -0.54 -0.03 -0.16 -0.04 0.88 0.11 2c7hA13 MET 39 H 0.01 0.77 -0.11 -0.55 8.47 8.59 2c7hA13 MET 39 HA 0.05 -0.03 0.31 -0.75 4.52 4.10 2c7hA13 MET 39 HB2 0.01 0.09 0.07 -0.04 2.15 2.29 2c7hA13 MET 39 HB3 0.02 -0.03 -0.03 -0.04 2.03 1.94 2c7hA13 MET 39 HG2 0.06 -0.08 -0.10 -0.04 2.63 2.46 2c7hA13 MET 39 HG3 0.02 0.29 -0.03 -0.04 2.56 2.80 2c7hA13 MET 39 HE3 0.02 -0.00 -0.07 -0.04 2.10 2.00 2c7hA13 GLY 40 H 0.01 0.40 -0.33 -0.55 8.43 7.96 2c7hA13 GLY 40 HA2 0.01 0.07 0.34 -0.51 4.01 3.92 2c7hA13 GLY 40 HA3 0.01 0.05 0.49 -0.51 4.01 4.05 2c7hA13 ARG 41 H 0.02 0.44 -0.14 -0.55 8.46 8.23 2c7hA13 ARG 41 HA 0.02 0.04 0.38 -0.75 4.34 4.03 2c7hA13 ARG 41 HB2 0.04 0.01 0.11 -0.04 1.90 2.02 2c7hA13 ARG 41 HB3 0.06 -0.01 0.20 -0.04 1.80 2.01 2c7hA13 ARG 41 HG2 0.07 0.02 -0.27 -0.04 1.67 1.44 2c7hA13 ARG 41 HG3 0.05 -0.02 0.03 -0.04 1.67 1.69 2c7hA13 ARG 41 HD2 0.21 -0.04 -0.05 -0.04 3.22 3.31 2c7hA13 ARG 41 HD3 0.14 -0.03 -0.03 -0.04 3.22 3.26 2c7hA13 GLU 42 H 0.02 0.73 -0.02 -0.55 8.60 8.78 2c7hA13 GLU 42 HA -0.05 0.05 0.30 -0.75 4.29 3.83 2c7hA13 GLU 42 HB2 -0.06 0.04 -0.08 -0.04 2.09 1.95 2c7hA13 GLU 42 HB3 -0.26 -0.03 -0.02 -0.04 1.99 1.64 2c7hA13 GLU 42 HG2 0.10 0.02 0.01 -0.04 2.34 2.43 2c7hA13 GLU 42 HG3 -0.04 -0.09 -0.08 -0.04 2.34 2.09 2c7hA13 LYS 43 H -0.01 0.14 -0.63 -0.55 8.42 7.36 2c7hA13 LYS 43 HA -0.01 0.11 0.34 -0.75 4.32 4.01 2c7hA13 LYS 43 HB2 -0.03 0.06 0.33 -0.04 1.87 2.19 2c7hA13 LYS 43 HB3 -0.02 -0.08 0.10 -0.04 1.79 1.75 2c7hA13 LYS 43 HG2 -0.02 0.07 -0.36 -0.04 1.46 1.10 2c7hA13 LYS 43 HG3 -0.02 -0.10 -0.03 -0.04 1.46 1.28 2c7hA13 LYS 43 HD2 -0.01 -0.08 0.03 -0.04 1.69 1.60 2c7hA13 LYS 43 HD3 -0.01 0.08 -0.29 -0.04 1.68 1.42 2c7hA13 LYS 43 HE2 -0.01 -0.13 0.01 -0.04 2.99 2.82 2c7hA13 LYS 43 HE3 -0.00 0.00 0.07 -0.04 2.99 3.02 2c7hA13 LEU 44 H 0.00 0.77 0.24 -0.55 8.37 8.83 2c7hA13 LEU 44 HA -0.00 0.20 0.91 -0.75 4.35 4.71 2c7hA13 LEU 44 HB2 0.04 -0.04 0.06 -0.04 1.64 1.66 2c7hA13 LEU 44 HB3 0.04 -0.05 -0.21 -0.04 1.64 1.38 2c7hA13 LEU 44 HG 0.05 0.02 -0.08 -0.04 1.64 1.59 2c7hA13 LEU 44 HD13 -0.05 0.02 -0.35 -0.04 0.93 0.51 2c7hA13 LEU 44 HD23 0.23 -0.01 -0.20 -0.04 0.89 0.86 2c7hA13 LYS 45 H 0.01 0.21 0.07 -0.55 8.42 8.16 2c7hA13 LYS 45 HA 0.01 0.23 1.04 -0.75 4.32 4.84 2c7hA13 LYS 45 HB2 0.01 -0.09 0.08 -0.04 1.87 1.82 2c7hA13 LYS 45 HB3 0.00 0.14 0.01 -0.04 1.79 1.90 2c7hA13 LYS 45 HG2 0.01 0.09 0.11 -0.04 1.46 1.62 2c7hA13 LYS 45 HG3 0.01 -0.12 0.18 -0.04 1.46 1.49 2c7hA13 LYS 45 HD2 0.01 0.04 0.01 -0.04 1.69 1.71 2c7hA13 LYS 45 HD3 0.01 -0.03 0.01 -0.04 1.68 1.62 2c7hA13 LYS 45 HE2 0.00 -0.01 -0.02 -0.04 2.99 2.92 2c7hA13 LYS 45 HE3 -0.00 0.08 -0.02 -0.04 2.99 3.01 2c7hA13 ALA 46 H 0.01 0.31 0.06 -0.55 8.40 8.24 2c7hA13 ALA 46 HA 0.02 0.31 0.39 -0.75 4.34 4.31 2c7hA13 ALA 46 HB3 0.01 0.02 0.07 -0.04 1.41 1.46 2c7hA13 ALA 47 H 0.01 0.02 -0.42 -0.55 8.40 7.46 2c7hA13 ALA 47 HA 0.01 0.15 0.75 -0.75 4.34 4.49 2c7hA13 ALA 47 HB3 0.00 0.02 0.04 -0.04 1.41 1.43 2c7hA13 ASP 48 H 0.01 0.24 -0.27 -0.55 8.40 7.84 2c7hA13 ASP 48 HA 0.01 0.15 0.87 -0.75 4.63 4.91 2c7hA13 ASP 48 HB2 0.01 -0.04 -0.03 -0.04 2.71 2.61 2c7hA13 ASP 48 HB3 0.01 0.07 0.12 -0.04 2.70 2.86 2c7hA13 CYS 49 H 0.02 0.45 0.24 -0.55 8.50 8.66 2c7hA13 CYS 49 HA 0.02 0.02 1.02 -0.75 4.58 4.88 2c7hA13 CYS 49 HB2 0.04 -0.04 -0.03 -0.04 2.97 2.90 2c7hA13 CYS 49 HB3 0.04 0.17 0.04 -0.04 2.97 3.18 2c7hA13 ASP 50 H 0.02 0.96 0.33 -0.55 8.40 9.17 2c7hA13 ASP 50 HA 0.02 0.17 0.81 -0.75 4.63 4.87 2c7hA13 ASP 50 HB2 0.01 0.01 -0.20 -0.04 2.71 2.49 2c7hA13 ASP 50 HB3 0.01 0.01 -0.19 -0.04 2.70 2.48 2c7hA13 LEU 51 H 0.00 0.21 0.09 -0.55 8.37 8.13 2c7hA13 LEU 51 HA -0.01 0.24 1.13 -0.75 4.35 4.96 2c7hA13 LEU 51 HB2 0.03 -0.01 -0.16 -0.04 1.64 1.47 2c7hA13 LEU 51 HB3 -0.01 -0.04 0.10 -0.04 1.64 1.66 2c7hA13 LEU 51 HG -0.08 -0.01 -0.22 -0.04 1.64 1.29 2c7hA13 LEU 51 HD13 -0.01 0.06 -0.16 -0.04 0.93 0.78 2c7hA13 LEU 51 HD23 0.03 -0.03 -0.08 -0.04 0.89 0.77 2c7hA13 GLN 52 H -0.06 0.77 0.30 -0.55 8.47 8.93 2c7hA13 GLN 52 HA -0.01 0.22 1.00 -0.75 4.36 4.82 2c7hA13 GLN 52 HB2 -0.02 -0.03 -0.14 -0.04 2.15 1.92 2c7hA13 GLN 52 HB3 -0.04 -0.02 0.04 -0.04 2.02 1.96 2c7hA13 GLN 52 HG2 -0.03 -0.01 -0.30 -0.04 2.40 2.03 2c7hA13 GLN 52 HG3 -0.01 0.05 -0.10 -0.04 2.39 2.28 2c7hA13 GLN 52 HE21 -0.01 0.01 -0.09 -0.04 6.97 6.83 2c7hA13 GLN 52 HE22 -0.02 0.01 -0.08 -0.04 7.69 7.57 2c7hA13 ILE 53 H 0.03 0.35 0.23 -0.55 8.25 8.31 2c7hA13 ILE 53 HA -0.02 0.21 1.02 -0.75 4.18 4.64 2c7hA13 ILE 53 HB 0.07 -0.02 0.09 -0.04 1.89 1.99 2c7hA13 ILE 53 HG12 -0.09 -0.01 -0.16 -0.04 1.49 1.19 2c7hA13 ILE 53 HG13 -0.09 0.01 -0.17 -0.04 1.21 0.93 2c7hA13 ILE 53 HG23 0.12 -0.00 -0.25 -0.04 0.93 0.75 2c7hA13 ILE 53 HD13 -0.08 -0.02 -0.35 -0.04 0.88 0.40 2c7hA13 THR 54 H 0.04 0.91 0.40 -0.55 8.28 9.08 2c7hA13 THR 54 HA -0.09 0.19 0.93 -0.75 4.39 4.66 2c7hA13 THR 54 HB -0.01 0.00 0.03 -0.04 4.32 4.31 2c7hA13 THR 54 HG23 -0.05 0.04 -0.29 -0.04 1.22 0.88 2c7hA13 ASN 55 H -0.13 0.74 0.13 -0.55 8.53 8.73 2c7hA13 ASN 55 HA 0.19 0.11 0.62 -0.75 4.76 4.92 2c7hA13 ASN 55 HB2 0.06 0.20 0.22 -0.04 2.88 3.31 2c7hA13 ASN 55 HB3 0.01 -0.38 0.20 -0.04 2.79 2.57 2c7hA13 ASN 55 HD21 0.29 0.08 0.07 -0.04 7.03 7.43 2c7hA13 ASN 55 HD22 0.12 0.04 0.08 -0.04 7.74 7.94 2c7hA13 ALA 56 H 0.11 0.59 0.44 -0.55 8.40 9.00 2c7hA13 ALA 56 HA 0.07 0.14 0.39 -0.75 4.34 4.19 2c7hA13 ALA 56 HB3 0.15 0.01 -0.05 -0.04 1.41 1.48 2c7hA13 GLN 57 H 0.06 -0.03 -0.09 -0.55 8.47 7.87 2c7hA13 GLN 57 HA 0.03 0.23 0.63 -0.75 4.36 4.49 2c7hA13 GLN 57 HB2 0.04 -0.11 0.16 -0.04 2.15 2.20 2c7hA13 GLN 57 HB3 0.02 0.06 0.01 -0.04 2.02 2.07 2c7hA13 GLN 57 HG2 0.02 0.07 0.00 -0.04 2.40 2.45 2c7hA13 GLN 57 HG3 0.03 -0.05 0.04 -0.04 2.39 2.37 2c7hA13 GLN 57 HE21 0.01 0.02 0.02 -0.04 6.97 6.98 2c7hA13 GLN 57 HE22 0.01 0.02 0.02 -0.04 7.69 7.70 2c7hA13 THR 58 H 0.03 -0.05 0.02 -0.55 8.28 7.73 2c7hA13 THR 58 HA 0.00 0.24 0.52 -0.75 4.39 4.40 2c7hA13 THR 58 HB -0.01 0.07 0.09 -0.04 4.32 4.43 2c7hA13 THR 58 HG23 0.02 0.01 0.00 -0.04 1.22 1.21 2c7hA13 LYS 59 H -0.00 0.12 -0.33 -0.55 8.42 7.65 2c7hA13 LYS 59 HA -0.03 0.28 0.21 -0.75 4.32 4.03 2c7hA13 LYS 59 HB2 -0.02 0.13 -0.22 -0.04 1.87 1.72 2c7hA13 LYS 59 HB3 -0.03 -0.06 0.19 -0.04 1.79 1.84 2c7hA13 LYS 59 HG2 -0.01 -0.02 -0.06 -0.04 1.46 1.32 2c7hA13 LYS 59 HG3 -0.01 -0.03 -0.04 -0.04 1.46 1.34 2c7hA13 LYS 59 HD2 0.01 0.03 -0.32 -0.04 1.69 1.36 2c7hA13 LYS 59 HD3 0.00 0.04 -0.29 -0.04 1.68 1.40 2c7hA13 LYS 59 HE2 0.02 -0.07 -0.04 -0.04 2.99 2.86 2c7hA13 LYS 59 HE3 0.03 0.27 0.02 -0.04 2.99 3.27 2c7hA13 GLU 60 H -0.09 -0.09 -0.29 -0.55 8.60 7.58 2c7hA13 GLU 60 HA -0.18 0.13 0.50 -0.75 4.29 3.99 2c7hA13 GLU 60 HB2 -0.11 0.04 0.03 -0.04 2.09 2.01 2c7hA13 GLU 60 HB3 -0.29 -0.13 0.17 -0.04 1.99 1.70 2c7hA13 GLU 60 HG2 -0.57 0.01 -0.22 -0.04 2.34 1.52 2c7hA13 GLU 60 HG3 -0.17 0.06 0.01 -0.04 2.34 2.19 2c7hA13 GLU 61 H -0.21 0.21 0.23 -0.55 8.60 8.28 2c7hA13 GLU 61 HA -0.24 0.16 0.84 -0.75 4.29 4.29 2c7hA13 GLU 61 HB2 -0.11 -0.03 0.16 -0.04 2.09 2.07 2c7hA13 GLU 61 HB3 -0.09 0.02 -0.10 -0.04 1.99 1.77 2c7hA13 GLU 61 HG2 -0.08 0.01 -0.10 -0.04 2.34 2.13 2c7hA13 GLU 61 HG3 -0.11 0.15 -0.05 -0.04 2.34 2.29 2c7hA13 TYR 62 H -0.11 0.95 0.37 -0.55 8.29 8.96 2c7hA13 TYR 62 HA -0.03 0.05 0.87 -0.75 4.56 4.69 2c7hA13 TYR 62 HB2 -0.04 0.02 0.23 -0.04 3.06 3.23 2c7hA13 TYR 62 HB3 -0.04 -0.05 0.06 -0.04 2.98 2.90 2c7hA13 TYR 62 HD2 -0.03 -0.03 -0.17 -0.04 7.15 6.88 2c7hA13 TYR 62 HE2 -0.02 -0.05 -0.10 -0.04 6.85 6.65 2c7hA13 THR 63 H 0.03 0.21 0.17 -0.55 8.28 8.14 2c7hA13 THR 63 HA 0.02 0.26 0.92 -0.75 4.39 4.83 2c7hA13 THR 63 HB -0.00 0.03 0.09 -0.04 4.32 4.39 2c7hA13 THR 63 HG23 -0.02 0.01 -0.24 -0.04 1.22 0.92 2c7hA13 ASP 64 H 0.05 0.03 0.10 -0.55 8.40 8.03 2c7hA13 ASP 64 HA 0.01 0.25 0.92 -0.75 4.63 5.05 2c7hA13 ASP 64 HB2 0.03 -0.02 0.12 -0.04 2.71 2.79 2c7hA13 ASP 64 HB3 0.00 -0.05 0.02 -0.04 2.70 2.63 2c7hA13 ASP 65 H -0.01 0.30 0.14 -0.55 8.40 8.28 2c7hA13 ASP 65 HA -0.03 0.10 0.25 -0.75 4.63 4.21 2c7hA13 ASP 65 HB2 -0.01 0.05 0.10 -0.04 2.71 2.81 2c7hA13 ASP 65 HB3 -0.02 -0.07 0.12 -0.04 2.70 2.69 2c7hA13 ASN 66 H -0.01 0.02 -0.58 -0.55 8.53 7.41 2c7hA13 ASN 66 HA -0.04 0.15 0.73 -0.75 4.76 4.84 2c7hA13 ASN 66 HB2 -0.01 -0.02 0.01 -0.04 2.88 2.82 2c7hA13 ASN 66 HB3 -0.02 0.05 0.11 -0.04 2.79 2.89 2c7hA13 ASN 66 HD21 -0.01 -0.11 -0.02 -0.04 7.03 6.85 2c7hA13 ASN 66 HD22 -0.01 0.07 -0.04 -0.04 7.74 7.72 2c7hA13 ALA 67 H -0.02 0.41 -0.26 -0.55 8.40 7.98 2c7hA13 ALA 67 HA -0.02 0.11 0.63 -0.75 4.34 4.30 2c7hA13 ALA 67 HB3 0.05 0.01 0.11 -0.04 1.41 1.54 2c7hA13 LEU 68 H -0.15 0.20 0.16 -0.55 8.37 8.02 2c7hA13 LEU 68 HA -0.21 0.15 0.96 -0.75 4.35 4.50 2c7hA13 LEU 68 HB2 -0.33 -0.03 -0.23 -0.04 1.64 1.01 2c7hA13 LEU 68 HB3 -0.23 0.06 -0.18 -0.04 1.64 1.25 2c7hA13 LEU 68 HG -0.19 -0.03 0.09 -0.04 1.64 1.47 2c7hA13 LEU 68 HD13 -0.43 -0.00 -0.30 -0.04 0.93 0.16 2c7hA13 LEU 68 HD23 -0.31 0.02 -0.03 -0.04 0.89 0.52 2c7hA13 ILE 69 H -0.24 0.91 0.16 -0.55 8.25 8.52 2c7hA13 ILE 69 HA -0.20 0.24 0.91 -0.75 4.18 4.38 2c7hA13 ILE 69 HB -0.25 -0.00 0.05 -0.04 1.89 1.66 2c7hA13 ILE 69 HG12 -0.30 -0.02 -0.16 -0.04 1.49 0.97 2c7hA13 ILE 69 HG13 -0.71 0.07 -0.18 -0.04 1.21 0.35 2c7hA13 ILE 69 HG23 -0.07 0.01 -0.19 -0.04 0.93 0.65 2c7hA13 ILE 69 HD13 -0.44 -0.05 -0.35 -0.04 0.88 -0.01 2c7hA13 PRO 70 HA 0.20 0.15 0.76 -0.51 4.44 5.04 2c7hA13 PRO 70 HB2 0.12 -0.06 0.00 -0.04 2.28 2.30 2c7hA13 PRO 70 HB3 0.21 0.02 -0.01 -0.04 2.02 2.20 2c7hA13 PRO 70 HG2 0.07 -0.02 0.07 -0.04 2.03 2.11 2c7hA13 PRO 70 HG3 0.09 0.07 0.02 -0.04 2.03 2.17 2c7hA13 PRO 70 HD2 -0.01 0.11 0.20 -0.04 3.68 3.94 2c7hA13 PRO 70 HD3 -0.01 0.18 -0.08 -0.04 3.65 3.69 2c7hA13 LYS 71 H 0.33 0.67 0.30 -0.55 8.42 9.17 2c7hA13 LYS 71 HA 0.32 0.09 0.13 -0.75 4.32 4.11 2c7hA13 LYS 71 HB2 0.07 0.04 0.12 -0.04 1.87 2.06 2c7hA13 LYS 71 HB3 0.17 -0.05 0.00 -0.04 1.79 1.88 2c7hA13 LYS 71 HG2 0.13 0.35 0.27 -0.04 1.46 2.18 2c7hA13 LYS 71 HG3 0.06 -0.08 0.04 -0.04 1.46 1.45 2c7hA13 LYS 71 HD2 -0.06 0.04 -0.01 -0.04 1.69 1.62 2c7hA13 LYS 71 HD3 -0.22 -0.00 0.07 -0.04 1.68 1.49 2c7hA13 LYS 71 HE2 -0.05 -0.07 0.13 -0.04 2.99 2.96 2c7hA13 LYS 71 HE3 -0.03 -0.04 0.02 -0.04 2.99 2.91 2c7hA13 ASN 72 H 0.11 -0.02 -0.36 -0.55 8.53 7.71 2c7hA13 ASN 72 HA 0.07 0.17 0.59 -0.75 4.76 4.84 2c7hA13 ASN 72 HB2 0.04 0.00 0.09 -0.04 2.88 2.97 2c7hA13 ASN 72 HB3 0.04 0.01 0.07 -0.04 2.79 2.87 2c7hA13 ASN 72 HD21 0.05 0.03 0.02 -0.04 7.03 7.09 2c7hA13 ASN 72 HD22 0.07 -0.02 -0.01 -0.04 7.74 7.73 2c7hA13 SER 73 H 0.10 0.44 -0.32 -0.55 8.46 8.13 2c7hA13 SER 73 HA 0.06 0.10 0.69 -0.75 4.49 4.59 2c7hA13 SER 73 HB2 0.06 0.10 0.09 -0.04 3.95 4.16 2c7hA13 SER 73 HB3 0.08 -0.05 0.05 -0.04 3.93 3.97 2c7hA13 SER 74 H 0.06 0.09 0.25 -0.55 8.46 8.32 2c7hA13 SER 74 HA 0.17 0.32 1.03 -0.75 4.49 5.25 2c7hA13 SER 74 HB2 -0.06 0.02 0.12 -0.04 3.95 3.99 2c7hA13 SER 74 HB3 0.02 -0.12 0.15 -0.04 3.93 3.93 2c7hA13 VAL 75 H 0.24 0.66 0.34 -0.55 8.24 8.93 2c7hA13 VAL 75 HA 0.16 -0.06 1.12 -0.75 4.13 4.58 2c7hA13 VAL 75 HB 0.14 0.06 -0.13 -0.04 2.12 2.14 2c7hA13 VAL 75 HG13 0.12 -0.04 -0.30 -0.04 0.97 0.72 2c7hA13 VAL 75 HG23 0.09 0.01 -0.18 -0.04 0.95 0.82 2c7hA13 ILE 76 H 0.10 0.93 0.35 -0.55 8.25 9.09 2c7hA13 ILE 76 HA 0.04 0.18 1.01 -0.75 4.18 4.66 2c7hA13 ILE 76 HB 0.01 -0.04 0.08 -0.04 1.89 1.90 2c7hA13 ILE 76 HG12 0.09 -0.10 -0.16 -0.04 1.49 1.28 2c7hA13 ILE 76 HG13 0.03 0.04 -0.08 -0.04 1.21 1.16 2c7hA13 ILE 76 HG23 -0.04 0.01 -0.16 -0.04 0.93 0.71 2c7hA13 ILE 76 HD13 0.06 0.02 -0.14 -0.04 0.88 0.78 2c7hA13 VAL 77 H -0.06 0.95 0.31 -0.55 8.24 8.88 2c7hA13 VAL 77 HA -0.17 0.11 0.89 -0.75 4.13 4.20 2c7hA13 VAL 77 HB -0.43 -0.07 0.00 -0.04 2.12 1.58 2c7hA13 VAL 77 HG13 -0.51 -0.00 -0.25 -0.04 0.97 0.16 2c7hA13 VAL 77 HG23 0.04 0.01 -0.28 -0.04 0.95 0.68 2c7hA13 ARG 78 H -0.19 0.68 0.31 -0.55 8.46 8.71 2c7hA13 ARG 78 HA -0.17 0.03 0.82 -0.75 4.34 4.26 2c7hA13 ARG 78 HB2 -0.08 -0.02 -0.03 -0.04 1.90 1.74 2c7hA13 ARG 78 HB3 -0.08 0.21 0.16 -0.04 1.80 2.05 2c7hA13 ARG 78 HG2 -0.03 0.02 -0.26 -0.04 1.67 1.36 2c7hA13 ARG 78 HG3 -0.03 -0.00 0.01 -0.04 1.67 1.60 2c7hA13 ARG 78 HD2 -0.03 -0.03 -0.12 -0.04 3.22 3.00 2c7hA13 ARG 78 HD3 -0.02 0.01 -0.08 -0.04 3.22 3.09 2c7hA13 ARG 79 H 0.00 0.17 0.17 -0.55 8.46 8.25 2c7hA13 ARG 79 HA 0.02 0.20 1.14 -0.75 4.34 4.95 2c7hA13 ARG 79 HB2 0.40 -0.04 0.00 -0.04 1.90 2.21 2c7hA13 ARG 79 HB3 0.17 -0.01 0.16 -0.04 1.80 2.07 2c7hA13 ARG 79 HG2 0.08 0.05 -0.22 -0.04 1.67 1.55 2c7hA13 ARG 79 HG3 0.14 0.03 -0.04 -0.04 1.67 1.76 2c7hA13 ARG 79 HD2 0.08 -0.04 -0.07 -0.04 3.22 3.14 2c7hA13 ARG 79 HD3 0.15 -0.00 -0.06 -0.04 3.22 3.27 2c7hA13 ILE 80 H 0.01 0.51 0.22 -0.55 8.25 8.44 2c7hA13 ILE 80 HA 0.01 0.26 0.98 -0.75 4.18 4.68 2c7hA13 ILE 80 HB -0.00 0.10 0.04 -0.04 1.89 1.99 2c7hA13 ILE 80 HG12 -0.01 -0.02 -0.17 -0.04 1.49 1.25 2c7hA13 ILE 80 HG13 -0.00 -0.06 -0.24 -0.04 1.21 0.87 2c7hA13 ILE 80 HG23 -0.01 -0.01 -0.23 -0.04 0.93 0.63 2c7hA13 ILE 80 HD13 0.00 0.00 -0.32 -0.04 0.88 0.52 2c7hA13 PRO 81 HA 0.01 0.11 0.64 -0.51 4.44 4.70 2c7hA13 PRO 81 HB2 0.01 -0.02 0.01 -0.04 2.28 2.24 2c7hA13 PRO 81 HB3 0.01 0.06 0.12 -0.04 2.02 2.17 2c7hA13 PRO 81 HG2 0.00 0.03 0.09 -0.04 2.03 2.11 2c7hA13 PRO 81 HG3 0.01 0.06 0.08 -0.04 2.03 2.14 2c7hA13 PRO 81 HD2 0.01 0.08 0.23 -0.04 3.68 3.95 2c7hA13 PRO 81 HD3 0.01 0.18 0.20 -0.04 3.65 4.00 2c7hA13 ILE 82 H 0.01 0.38 0.15 -0.55 8.25 8.24 2c7hA13 ILE 82 HA 0.00 0.13 0.58 -0.75 4.18 4.14 2c7hA13 ILE 82 HB 0.00 0.00 -0.04 -0.04 1.89 1.81 2c7hA13 ILE 82 HG12 0.01 0.19 -0.45 -0.04 1.49 1.19 2c7hA13 ILE 82 HG13 0.01 -0.08 -0.41 -0.04 1.21 0.69 2c7hA13 ILE 82 HG23 0.01 -0.02 -0.33 -0.04 0.93 0.55 2c7hA13 ILE 82 HD13 0.01 0.08 -0.29 -0.04 0.88 0.64 2c7hA13 GLY 83 H 0.01 0.05 -0.24 -0.55 8.43 7.70 2c7hA13 GLY 83 HA2 0.00 0.23 0.93 -0.51 4.01 4.66 2c7hA13 GLY 83 HA3 0.00 0.00 0.24 -0.51 4.01 3.75 2c7hA13 GLY 84 H 0.00 0.40 -0.11 -0.55 8.43 8.18 2c7hA13 GLY 84 HA2 0.00 0.05 0.24 -0.51 4.01 3.79 2c7hA13 GLY 84 HA3 0.00 0.16 0.89 -0.51 4.01 4.55 2c7hA13 VAL 85 H 0.00 0.09 0.13 -0.55 8.24 7.92 2c7hA13 VAL 85 HA 0.00 0.24 0.45 -0.75 4.13 4.07 2c7hA13 VAL 85 HB 0.00 -0.01 0.15 -0.04 2.12 2.22 2c7hA13 VAL 85 HG13 0.00 -0.01 0.09 -0.04 0.97 1.01 2c7hA13 VAL 85 HG23 0.00 0.05 -0.04 -0.04 0.95 0.91 2c7hA13 LYS 86 H 0.00 0.23 0.18 -0.55 8.42 8.29 2c7hA13 LYS 86 HA 0.00 0.13 0.39 -0.75 4.32 4.09 2c7hA13 LYS 86 HB2 0.00 -0.04 0.07 -0.04 1.87 1.85 2c7hA13 LYS 86 HB3 0.00 0.08 -0.07 -0.04 1.79 1.76 2c7hA13 LYS 86 HG2 0.00 0.31 -0.08 -0.04 1.46 1.65 2c7hA13 LYS 86 HG3 0.00 -0.02 0.04 -0.04 1.46 1.43 2c7hA13 LYS 86 HD2 0.00 -0.06 -0.00 -0.04 1.69 1.59 2c7hA13 LYS 86 HD3 0.00 -0.01 -0.04 -0.04 1.68 1.58 2c7hA13 LYS 86 HE2 0.00 -0.03 -0.01 -0.04 2.99 2.91 2c7hA13 LYS 86 HE3 0.00 -0.05 0.01 -0.04 2.99 2.91