============================================================================= 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 -10.498 2.068 6.662 -99.200 -91.000 TYR 11 0.840 -2.944 4.188 2.722 -99.200 -91.000 PHE 13 1.000 4.143 5.028 4.573 -99.200 -91.000 TYR 19 0.840 -5.206 0.920 10.293 -99.200 -91.000 PHE 24 1.000 -9.622 -0.596 -4.203 -99.200 -91.000 HIS 28 0.900 -9.500 -8.697 -5.331 -99.200 -91.000 TYR 62 0.840 -0.706 -8.499 1.006 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2c7hA4 GLY 1 HA2 -0.00 -0.08 0.17 -0.51 4.01 3.59 2c7hA4 GLY 1 HA3 -0.00 -0.06 0.15 -0.51 4.01 3.59 2c7hA4 PRO 2 HA 0.00 0.07 0.45 -0.51 4.44 4.45 2c7hA4 PRO 2 HB2 0.00 0.00 -0.03 -0.04 2.28 2.21 2c7hA4 PRO 2 HB3 0.00 0.01 0.10 -0.04 2.02 2.09 2c7hA4 PRO 2 HG2 -0.00 -0.02 0.08 -0.04 2.03 2.05 2c7hA4 PRO 2 HG3 0.00 0.02 0.07 -0.04 2.03 2.08 2c7hA4 PRO 2 HD2 -0.00 0.08 0.20 -0.04 3.68 3.92 2c7hA4 PRO 2 HD3 0.00 0.11 0.13 -0.04 3.65 3.84 2c7hA4 LEU 3 H -0.00 0.04 -0.17 -0.55 8.37 7.69 2c7hA4 LEU 3 HA -0.00 0.16 0.79 -0.75 4.35 4.54 2c7hA4 LEU 3 HB2 -0.00 0.00 -0.03 -0.04 1.64 1.57 2c7hA4 LEU 3 HB3 -0.00 -0.07 0.06 -0.04 1.64 1.58 2c7hA4 LEU 3 HG -0.00 -0.04 -0.06 -0.04 1.64 1.50 2c7hA4 LEU 3 HD13 -0.00 -0.00 -0.02 -0.04 0.93 0.87 2c7hA4 LEU 3 HD23 -0.00 0.03 -0.07 -0.04 0.89 0.80 2c7hA4 GLY 4 H -0.01 0.03 0.05 -0.55 8.43 7.96 2c7hA4 GLY 4 HA2 -0.01 0.26 0.69 -0.51 4.01 4.44 2c7hA4 GLY 4 HA3 -0.01 -0.08 0.34 -0.51 4.01 3.76 2c7hA4 SER 5 H -0.02 0.09 0.09 -0.55 8.46 8.08 2c7hA4 SER 5 HA -0.02 0.16 0.85 -0.75 4.49 4.73 2c7hA4 SER 5 HB2 -0.02 -0.03 0.23 -0.04 3.95 4.08 2c7hA4 SER 5 HB3 -0.02 0.06 0.10 -0.04 3.93 4.04 2c7hA4 MET 6 H -0.03 0.22 0.06 -0.55 8.47 8.17 2c7hA4 MET 6 HA -0.08 0.14 0.70 -0.75 4.52 4.52 2c7hA4 MET 6 HB2 -0.04 0.03 -0.05 -0.04 2.15 2.04 2c7hA4 MET 6 HB3 -0.08 -0.12 0.11 -0.04 2.03 1.90 2c7hA4 MET 6 HG2 -0.05 -0.08 -0.11 -0.04 2.63 2.35 2c7hA4 MET 6 HG3 -0.03 0.09 -0.31 -0.04 2.56 2.27 2c7hA4 MET 6 HE3 -0.03 -0.06 -0.02 -0.04 2.10 1.95 2c7hA4 SER 7 H -0.21 0.26 0.18 -0.55 8.46 8.15 2c7hA4 SER 7 HA -0.20 0.16 1.05 -0.75 4.49 4.73 2c7hA4 SER 7 HB2 -0.93 0.37 0.24 -0.04 3.95 3.59 2c7hA4 SER 7 HB3 -1.23 -0.04 -0.02 -0.04 3.93 2.60 2c7hA4 CYS 8 H 0.03 0.29 0.15 -0.55 8.50 8.41 2c7hA4 CYS 8 HA 0.21 0.50 1.07 -0.75 4.58 5.61 2c7hA4 CYS 8 HB2 0.04 -0.00 -0.05 -0.04 2.97 2.92 2c7hA4 CYS 8 HB3 0.01 -0.00 -0.16 -0.04 2.97 2.77 2c7hA4 VAL 9 H 0.28 0.40 0.25 -0.55 8.24 8.62 2c7hA4 VAL 9 HA 0.24 0.31 0.97 -0.75 4.13 4.90 2c7hA4 VAL 9 HB 0.13 -0.12 0.06 -0.04 2.12 2.15 2c7hA4 VAL 9 HG13 0.16 0.06 -0.24 -0.04 0.97 0.91 2c7hA4 VAL 9 HG23 0.05 0.02 -0.36 -0.04 0.95 0.62 2c7hA4 HIS 10 H 0.32 0.34 0.18 -0.55 8.41 8.71 2c7hA4 HIS 10 HA 0.14 0.40 0.96 -0.75 4.63 5.38 2c7hA4 HIS 10 HB2 -0.01 -0.04 0.20 -0.04 3.26 3.38 2c7hA4 HIS 10 HB3 0.01 -0.04 0.01 -0.04 3.20 3.14 2c7hA4 HIS 10 HD2 0.04 0.13 -0.09 -0.04 6.97 7.01 2c7hA4 HIS 10 HE1 -0.00 -0.01 -0.07 -0.04 7.75 7.62 2c7hA4 TYR 11 H 0.04 0.78 0.30 -0.55 8.29 8.86 2c7hA4 TYR 11 HA 0.22 0.53 1.10 -0.75 4.56 5.66 2c7hA4 TYR 11 HB2 0.04 -0.02 -0.17 -0.04 3.06 2.87 2c7hA4 TYR 11 HB3 0.09 -0.03 -0.28 -0.04 2.98 2.72 2c7hA4 TYR 11 HD2 0.07 0.08 -0.25 -0.04 7.15 7.00 2c7hA4 TYR 11 HE2 0.12 -0.01 -0.32 -0.04 6.85 6.60 2c7hA4 LYS 12 H -0.07 0.49 0.36 -0.55 8.42 8.65 2c7hA4 LYS 12 HA -0.22 0.19 1.27 -0.75 4.32 4.80 2c7hA4 LYS 12 HB2 -0.40 0.23 -0.28 -0.04 1.87 1.37 2c7hA4 LYS 12 HB3 -1.50 -0.11 -0.22 -0.04 1.79 -0.08 2c7hA4 LYS 12 HG2 -0.45 -0.13 -0.03 -0.04 1.46 0.81 2c7hA4 LYS 12 HG3 -0.21 0.19 -0.37 -0.04 1.46 1.03 2c7hA4 LYS 12 HD2 -0.27 0.08 -0.40 -0.04 1.69 1.06 2c7hA4 LYS 12 HD3 -0.51 -0.09 -0.15 -0.04 1.68 0.89 2c7hA4 LYS 12 HE2 -0.07 -0.03 -0.01 -0.04 2.99 2.83 2c7hA4 LYS 12 HE3 -0.11 -0.13 -0.08 -0.04 2.99 2.63 2c7hA4 PHE 13 H 0.08 0.15 0.15 -0.55 8.34 8.18 2c7hA4 PHE 13 HA 0.05 0.23 0.85 -0.75 4.62 4.99 2c7hA4 PHE 13 HB2 0.06 0.05 0.10 -0.04 3.15 3.32 2c7hA4 PHE 13 HB3 0.00 -0.16 0.06 -0.04 3.06 2.93 2c7hA4 PHE 13 HD2 0.10 -0.11 0.03 -0.04 7.28 7.26 2c7hA4 PHE 13 HE2 0.02 -0.01 -0.11 -0.04 7.38 7.25 2c7hA4 PHE 13 HZ 0.01 0.01 -0.17 -0.04 7.32 7.13 2c7hA4 SER 14 H 0.04 0.33 0.32 -0.55 8.46 8.60 2c7hA4 SER 14 HA 0.03 0.18 0.52 -0.75 4.49 4.46 2c7hA4 SER 14 HB2 0.16 -0.08 0.17 -0.04 3.95 4.16 2c7hA4 SER 14 HB3 0.05 0.02 0.15 -0.04 3.93 4.11 2c7hA4 SER 15 H 0.38 -0.03 -0.24 -0.55 8.46 8.03 2c7hA4 SER 15 HA 0.05 0.17 0.65 -0.75 4.49 4.61 2c7hA4 SER 15 HB2 -0.03 0.03 0.06 -0.04 3.95 3.97 2c7hA4 SER 15 HB3 0.02 0.00 0.04 -0.04 3.93 3.95 2c7hA4 LYS 16 H 0.11 0.21 -0.48 -0.55 8.42 7.71 2c7hA4 LYS 16 HA -0.00 0.11 0.80 -0.75 4.32 4.48 2c7hA4 LYS 16 HB2 0.02 -0.16 0.19 -0.04 1.87 1.88 2c7hA4 LYS 16 HB3 -0.04 0.16 0.11 -0.04 1.79 1.98 2c7hA4 LYS 16 HG2 -0.01 0.05 -0.03 -0.04 1.46 1.43 2c7hA4 LYS 16 HG3 0.04 -0.11 -0.11 -0.04 1.46 1.23 2c7hA4 LYS 16 HD2 0.06 -0.19 0.08 -0.04 1.69 1.60 2c7hA4 LYS 16 HD3 -0.06 0.14 0.02 -0.04 1.68 1.74 2c7hA4 LYS 16 HE2 -0.01 -0.00 -0.01 -0.04 2.99 2.92 2c7hA4 LYS 16 HE3 -0.02 0.04 -0.02 -0.04 2.99 2.94 2c7hA4 LEU 17 H -0.02 0.06 0.20 -0.55 8.37 8.07 2c7hA4 LEU 17 HA -0.03 0.24 0.82 -0.75 4.35 4.62 2c7hA4 LEU 17 HB2 0.00 -0.05 0.10 -0.04 1.64 1.66 2c7hA4 LEU 17 HB3 0.00 0.00 0.05 -0.04 1.64 1.65 2c7hA4 LEU 17 HG -0.00 0.06 -0.06 -0.04 1.64 1.60 2c7hA4 LEU 17 HD13 -0.00 -0.01 -0.07 -0.04 0.93 0.81 2c7hA4 LEU 17 HD23 0.01 -0.01 -0.00 -0.04 0.89 0.84 2c7hA4 ASN 18 H -0.02 -0.07 0.13 -0.55 8.53 8.01 2c7hA4 ASN 18 HA 0.08 0.21 0.82 -0.75 4.76 5.11 2c7hA4 ASN 18 HB2 0.02 -0.03 0.04 -0.04 2.88 2.87 2c7hA4 ASN 18 HB3 0.07 0.07 0.09 -0.04 2.79 2.98 2c7hA4 ASN 18 HD21 0.02 0.02 0.00 -0.04 7.03 7.03 2c7hA4 ASN 18 HD22 0.02 0.01 -0.02 -0.04 7.74 7.72 2c7hA4 TYR 19 H 0.30 0.12 0.13 -0.55 8.29 8.28 2c7hA4 TYR 19 HA -0.06 0.11 0.51 -0.75 4.56 4.38 2c7hA4 TYR 19 HB2 0.14 -0.02 0.05 -0.04 3.06 3.19 2c7hA4 TYR 19 HB3 0.07 0.05 -0.10 -0.04 2.98 2.96 2c7hA4 TYR 19 HD2 0.06 -0.04 -0.30 -0.04 7.15 6.84 2c7hA4 TYR 19 HE2 0.04 0.03 -0.12 -0.04 6.85 6.76 2c7hA4 ASP 20 H -0.31 0.81 0.39 -0.55 8.40 8.74 2c7hA4 ASP 20 HA -0.16 0.17 0.82 -0.75 4.63 4.71 2c7hA4 ASP 20 HB2 -0.33 -0.02 0.09 -0.04 2.71 2.40 2c7hA4 ASP 20 HB3 -1.45 0.03 0.07 -0.04 2.70 1.31 2c7hA4 THR 21 H -0.11 0.19 0.14 -0.55 8.28 7.95 2c7hA4 THR 21 HA 0.06 0.52 1.14 -0.75 4.39 5.35 2c7hA4 THR 21 HB -0.04 0.01 -0.19 -0.04 4.32 4.06 2c7hA4 THR 21 HG23 -0.50 0.01 -0.38 -0.04 1.22 0.31 2c7hA4 VAL 22 H 0.32 0.40 0.25 -0.55 8.24 8.67 2c7hA4 VAL 22 HA 0.17 0.18 0.99 -0.75 4.13 4.72 2c7hA4 VAL 22 HB 0.09 0.06 -0.11 -0.04 2.12 2.12 2c7hA4 VAL 22 HG13 -0.07 0.00 -0.05 -0.04 0.97 0.80 2c7hA4 VAL 22 HG23 0.04 -0.02 0.03 -0.04 0.95 0.97 2c7hA4 THR 23 H 0.12 0.18 0.14 -0.55 8.28 8.17 2c7hA4 THR 23 HA 0.11 0.35 1.07 -0.75 4.39 5.17 2c7hA4 THR 23 HB 0.02 0.04 0.03 -0.04 4.32 4.37 2c7hA4 THR 23 HG23 0.03 0.02 -0.10 -0.04 1.22 1.13 2c7hA4 PHE 24 H -0.08 0.77 0.33 -0.55 8.34 8.80 2c7hA4 PHE 24 HA 0.00 0.16 0.73 -0.75 4.62 4.75 2c7hA4 PHE 24 HB2 0.00 -0.05 -0.03 -0.04 3.15 3.03 2c7hA4 PHE 24 HB3 0.00 0.00 -0.34 -0.04 3.06 2.69 2c7hA4 PHE 24 HD2 0.01 0.11 -0.43 -0.04 7.28 6.92 2c7hA4 PHE 24 HE2 0.02 -0.13 -0.77 -0.04 7.38 6.46 2c7hA4 PHE 24 HZ 0.03 -0.03 -0.31 -0.04 7.32 6.97 2c7hA4 ASP 25 H 0.12 0.17 0.10 -0.55 8.40 8.24 2c7hA4 ASP 25 HA -0.22 0.22 1.10 -0.75 4.63 4.98 2c7hA4 ASP 25 HB2 -0.04 0.04 -0.00 -0.04 2.71 2.67 2c7hA4 ASP 25 HB3 0.00 -0.03 0.14 -0.04 2.70 2.77 2c7hA4 GLY 26 H -0.22 0.31 0.15 -0.55 8.43 8.13 2c7hA4 GLY 26 HA2 0.09 0.19 0.74 -0.51 4.01 4.52 2c7hA4 GLY 26 HA3 -0.04 0.04 0.30 -0.51 4.01 3.80 2c7hA4 LEU 27 H -0.10 0.13 0.17 -0.55 8.37 8.03 2c7hA4 LEU 27 HA -0.05 0.24 0.88 -0.75 4.35 4.68 2c7hA4 LEU 27 HB2 -0.22 0.01 0.11 -0.04 1.64 1.49 2c7hA4 LEU 27 HB3 -0.67 0.01 0.04 -0.04 1.64 0.98 2c7hA4 LEU 27 HG -0.07 0.06 0.05 -0.04 1.64 1.64 2c7hA4 LEU 27 HD13 -0.06 0.01 0.00 -0.04 0.93 0.84 2c7hA4 LEU 27 HD23 0.03 -0.01 0.07 -0.04 0.89 0.94 2c7hA4 HIS 28 H -0.02 0.09 0.11 -0.55 8.41 8.04 2c7hA4 HIS 28 HA 0.08 0.22 0.83 -0.75 4.63 5.00 2c7hA4 HIS 28 HB2 -0.05 0.00 -0.44 -0.04 3.26 2.74 2c7hA4 HIS 28 HB3 0.02 -0.02 -0.29 -0.04 3.20 2.87 2c7hA4 HIS 28 HD2 0.02 0.01 -0.08 -0.04 6.97 6.88 2c7hA4 HIS 28 HE1 0.02 0.05 -0.05 -0.04 7.75 7.72 2c7hA4 ILE 29 H -0.21 0.84 0.17 -0.55 8.25 8.50 2c7hA4 ILE 29 HA -0.09 0.15 0.95 -0.75 4.18 4.44 2c7hA4 ILE 29 HB -0.65 0.03 -0.16 -0.04 1.89 1.07 2c7hA4 ILE 29 HG12 -0.20 0.06 -0.23 -0.04 1.49 1.08 2c7hA4 ILE 29 HG13 -0.13 -0.05 0.03 -0.04 1.21 1.01 2c7hA4 ILE 29 HG23 -0.68 0.01 -0.02 -0.04 0.93 0.20 2c7hA4 ILE 29 HD13 -0.16 0.00 -0.19 -0.04 0.88 0.48 2c7hA4 SER 30 H -0.07 0.17 0.14 -0.55 8.46 8.16 2c7hA4 SER 30 HA -0.14 0.20 0.57 -0.75 4.49 4.37 2c7hA4 SER 30 HB2 -0.06 -0.13 0.13 -0.04 3.95 3.85 2c7hA4 SER 30 HB3 -0.07 0.15 0.12 -0.04 3.93 4.08 2c7hA4 LEU 31 H -0.16 1.03 0.30 -0.55 8.37 8.99 2c7hA4 LEU 31 HA -0.14 0.01 0.26 -0.75 4.35 3.72 2c7hA4 LEU 31 HB2 -0.19 0.04 0.00 -0.04 1.64 1.45 2c7hA4 LEU 31 HB3 -0.09 -0.03 0.10 -0.04 1.64 1.58 2c7hA4 LEU 31 HG -0.05 -0.04 -0.25 -0.04 1.64 1.27 2c7hA4 LEU 31 HD13 -0.04 -0.02 -0.04 -0.04 0.93 0.79 2c7hA4 LEU 31 HD23 0.01 -0.00 -0.28 -0.04 0.89 0.58 2c7hA4 CYS 32 H -0.07 0.52 -0.03 -0.55 8.50 8.37 2c7hA4 CYS 32 HA -0.04 0.06 0.39 -0.75 4.58 4.24 2c7hA4 CYS 32 HB2 -0.04 0.06 0.13 -0.04 2.97 3.08 2c7hA4 CYS 32 HB3 -0.04 -0.04 0.07 -0.04 2.97 2.92 2c7hA4 ASP 33 H -0.07 0.21 -0.34 -0.55 8.40 7.66 2c7hA4 ASP 33 HA -0.04 0.08 0.28 -0.75 4.63 4.21 2c7hA4 ASP 33 HB2 -0.04 -0.04 0.09 -0.04 2.71 2.68 2c7hA4 ASP 33 HB3 -0.07 0.07 0.07 -0.04 2.70 2.73 2c7hA4 LEU 34 H -0.11 0.57 -0.13 -0.55 8.37 8.16 2c7hA4 LEU 34 HA -0.13 0.03 0.28 -0.75 4.35 3.78 2c7hA4 LEU 34 HB2 -0.20 0.01 -0.09 -0.04 1.64 1.32 2c7hA4 LEU 34 HB3 -0.15 0.04 0.01 -0.04 1.64 1.50 2c7hA4 LEU 34 HG -0.23 -0.05 -0.09 -0.04 1.64 1.23 2c7hA4 LEU 34 HD13 -0.17 0.00 -0.13 -0.04 0.93 0.59 2c7hA4 LEU 34 HD23 -0.15 0.00 -0.31 -0.04 0.89 0.39 2c7hA4 LYS 35 H -0.08 0.78 -0.16 -0.55 8.42 8.41 2c7hA4 LYS 35 HA -0.06 -0.01 0.38 -0.75 4.32 3.88 2c7hA4 LYS 35 HB2 -0.04 0.12 0.11 -0.04 1.87 2.02 2c7hA4 LYS 35 HB3 -0.02 -0.07 0.03 -0.04 1.79 1.68 2c7hA4 LYS 35 HG2 -0.05 -0.09 -0.06 -0.04 1.46 1.22 2c7hA4 LYS 35 HG3 -0.06 0.20 0.03 -0.04 1.46 1.60 2c7hA4 LYS 35 HD2 -0.02 -0.14 0.12 -0.04 1.69 1.61 2c7hA4 LYS 35 HD3 -0.02 0.09 0.01 -0.04 1.68 1.72 2c7hA4 LYS 35 HE2 -0.03 -0.09 -0.23 -0.04 2.99 2.59 2c7hA4 LYS 35 HE3 -0.02 0.01 0.00 -0.04 2.99 2.94 2c7hA4 LYS 36 H -0.04 0.43 -0.26 -0.55 8.42 7.99 2c7hA4 LYS 36 HA -0.01 -0.01 0.40 -0.75 4.32 3.94 2c7hA4 LYS 36 HB2 -0.03 0.12 0.22 -0.04 1.87 2.14 2c7hA4 LYS 36 HB3 -0.01 -0.02 -0.01 -0.04 1.79 1.70 2c7hA4 LYS 36 HG2 -0.01 -0.04 0.01 -0.04 1.46 1.38 2c7hA4 LYS 36 HG3 -0.01 -0.04 0.05 -0.04 1.46 1.42 2c7hA4 LYS 36 HD2 -0.01 -0.09 -0.02 -0.04 1.69 1.53 2c7hA4 LYS 36 HD3 -0.02 0.44 0.12 -0.04 1.68 2.17 2c7hA4 LYS 36 HE2 -0.01 -0.03 0.01 -0.04 2.99 2.92 2c7hA4 LYS 36 HE3 -0.01 -0.03 -0.01 -0.04 2.99 2.89 2c7hA4 GLN 37 H -0.05 0.50 -0.24 -0.55 8.47 8.14 2c7hA4 GLN 37 HA -0.01 0.05 0.44 -0.75 4.36 4.09 2c7hA4 GLN 37 HB2 -0.08 0.10 0.15 -0.04 2.15 2.28 2c7hA4 GLN 37 HB3 -0.02 -0.02 0.04 -0.04 2.02 1.98 2c7hA4 GLN 37 HG2 -0.05 0.33 0.00 -0.04 2.40 2.64 2c7hA4 GLN 37 HG3 -0.02 -0.04 -0.04 -0.04 2.39 2.24 2c7hA4 GLN 37 HE21 -0.01 -0.03 -0.04 -0.04 6.97 6.85 2c7hA4 GLN 37 HE22 0.00 -0.02 -0.02 -0.04 7.69 7.61 2c7hA4 ILE 38 H -0.07 0.59 -0.06 -0.55 8.25 8.15 2c7hA4 ILE 38 HA 0.00 0.04 0.30 -0.75 4.18 3.77 2c7hA4 ILE 38 HB -0.04 0.05 0.08 -0.04 1.89 1.94 2c7hA4 ILE 38 HG12 -0.49 -0.03 -0.07 -0.04 1.49 0.86 2c7hA4 ILE 38 HG13 -0.26 0.21 0.05 -0.04 1.21 1.17 2c7hA4 ILE 38 HG23 0.24 -0.02 -0.16 -0.04 0.93 0.95 2c7hA4 ILE 38 HD13 -0.54 -0.03 -0.17 -0.04 0.88 0.11 2c7hA4 MET 39 H 0.01 0.81 -0.07 -0.55 8.47 8.68 2c7hA4 MET 39 HA 0.05 -0.02 0.32 -0.75 4.52 4.12 2c7hA4 MET 39 HB2 0.01 0.09 0.06 -0.04 2.15 2.28 2c7hA4 MET 39 HB3 0.02 -0.04 -0.08 -0.04 2.03 1.89 2c7hA4 MET 39 HG2 0.07 -0.07 -0.12 -0.04 2.63 2.47 2c7hA4 MET 39 HG3 0.03 0.15 0.02 -0.04 2.56 2.72 2c7hA4 MET 39 HE3 -0.00 -0.01 -0.19 -0.04 2.10 1.85 2c7hA4 GLY 40 H 0.01 0.44 -0.29 -0.55 8.43 8.03 2c7hA4 GLY 40 HA2 0.01 0.10 0.35 -0.51 4.01 3.95 2c7hA4 GLY 40 HA3 0.00 0.03 0.50 -0.51 4.01 4.04 2c7hA4 ARG 41 H 0.01 0.49 -0.14 -0.55 8.46 8.27 2c7hA4 ARG 41 HA 0.02 0.03 0.40 -0.75 4.34 4.03 2c7hA4 ARG 41 HB2 0.03 0.00 0.12 -0.04 1.90 2.01 2c7hA4 ARG 41 HB3 0.05 0.01 0.18 -0.04 1.80 1.99 2c7hA4 ARG 41 HG2 0.05 0.01 -0.27 -0.04 1.67 1.42 2c7hA4 ARG 41 HG3 0.04 -0.02 0.03 -0.04 1.67 1.67 2c7hA4 ARG 41 HD2 0.09 -0.00 -0.01 -0.04 3.22 3.25 2c7hA4 ARG 41 HD3 0.15 -0.04 -0.06 -0.04 3.22 3.23 2c7hA4 GLU 42 H 0.02 0.72 -0.05 -0.55 8.60 8.74 2c7hA4 GLU 42 HA -0.04 0.11 0.52 -0.75 4.29 4.13 2c7hA4 GLU 42 HB2 -0.07 0.01 -0.06 -0.04 2.09 1.92 2c7hA4 GLU 42 HB3 -0.19 -0.04 0.10 -0.04 1.99 1.82 2c7hA4 GLU 42 HG2 0.07 0.04 0.00 -0.04 2.34 2.41 2c7hA4 GLU 42 HG3 -0.06 -0.10 -0.05 -0.04 2.34 2.09 2c7hA4 LYS 43 H -0.01 0.17 -0.68 -0.55 8.42 7.34 2c7hA4 LYS 43 HA -0.01 0.10 0.33 -0.75 4.32 3.99 2c7hA4 LYS 43 HB2 -0.03 0.04 0.18 -0.04 1.87 2.02 2c7hA4 LYS 43 HB3 -0.01 -0.07 0.10 -0.04 1.79 1.76 2c7hA4 LYS 43 HG2 -0.02 0.02 -0.41 -0.04 1.46 1.00 2c7hA4 LYS 43 HG3 -0.02 -0.08 -0.06 -0.04 1.46 1.26 2c7hA4 LYS 43 HD2 -0.01 0.11 -0.23 -0.04 1.69 1.52 2c7hA4 LYS 43 HD3 -0.01 -0.03 -0.01 -0.04 1.68 1.60 2c7hA4 LYS 43 HE2 -0.01 -0.11 0.02 -0.04 2.99 2.85 2c7hA4 LYS 43 HE3 -0.00 -0.03 0.07 -0.04 2.99 2.98 2c7hA4 LEU 44 H 0.00 0.70 0.15 -0.55 8.37 8.68 2c7hA4 LEU 44 HA -0.00 0.19 0.79 -0.75 4.35 4.58 2c7hA4 LEU 44 HB2 0.04 -0.06 0.02 -0.04 1.64 1.60 2c7hA4 LEU 44 HB3 0.04 -0.03 -0.16 -0.04 1.64 1.45 2c7hA4 LEU 44 HG 0.03 0.04 -0.07 -0.04 1.64 1.59 2c7hA4 LEU 44 HD13 -0.03 0.01 -0.29 -0.04 0.93 0.57 2c7hA4 LEU 44 HD23 0.22 -0.02 -0.15 -0.04 0.89 0.91 2c7hA4 LYS 45 H 0.01 0.18 0.08 -0.55 8.42 8.14 2c7hA4 LYS 45 HA 0.01 0.20 0.99 -0.75 4.32 4.77 2c7hA4 LYS 45 HB2 0.01 -0.09 0.09 -0.04 1.87 1.84 2c7hA4 LYS 45 HB3 0.00 0.12 0.06 -0.04 1.79 1.94 2c7hA4 LYS 45 HG2 0.01 0.07 0.13 -0.04 1.46 1.63 2c7hA4 LYS 45 HG3 0.01 -0.11 0.19 -0.04 1.46 1.51 2c7hA4 LYS 45 HD2 0.01 0.03 0.02 -0.04 1.69 1.71 2c7hA4 LYS 45 HD3 0.01 -0.03 0.03 -0.04 1.68 1.64 2c7hA4 LYS 45 HE2 0.00 0.01 0.01 -0.04 2.99 2.97 2c7hA4 LYS 45 HE3 0.00 0.05 0.02 -0.04 2.99 3.02 2c7hA4 ALA 46 H 0.01 0.32 0.09 -0.55 8.40 8.27 2c7hA4 ALA 46 HA 0.01 0.19 0.25 -0.75 4.34 4.04 2c7hA4 ALA 46 HB3 0.01 0.02 0.03 -0.04 1.41 1.43 2c7hA4 ALA 47 H 0.01 0.01 -0.24 -0.55 8.40 7.63 2c7hA4 ALA 47 HA 0.00 0.22 0.70 -0.75 4.34 4.51 2c7hA4 ALA 47 HB3 0.00 0.00 0.05 -0.04 1.41 1.43 2c7hA4 ASP 48 H 0.01 0.09 -0.31 -0.55 8.40 7.64 2c7hA4 ASP 48 HA 0.01 0.19 0.88 -0.75 4.63 4.95 2c7hA4 ASP 48 HB2 0.01 -0.03 -0.00 -0.04 2.71 2.64 2c7hA4 ASP 48 HB3 0.01 0.04 0.11 -0.04 2.70 2.83 2c7hA4 CYS 49 H 0.01 0.40 0.17 -0.55 8.50 8.53 2c7hA4 CYS 49 HA 0.01 -0.12 1.09 -0.75 4.58 4.81 2c7hA4 CYS 49 HB2 0.03 -0.00 0.04 -0.04 2.97 3.00 2c7hA4 CYS 49 HB3 0.03 0.28 0.15 -0.04 2.97 3.39 2c7hA4 ASP 50 H 0.02 0.89 0.35 -0.55 8.40 9.11 2c7hA4 ASP 50 HA 0.01 0.20 0.88 -0.75 4.63 4.97 2c7hA4 ASP 50 HB2 0.00 -0.03 -0.20 -0.04 2.71 2.44 2c7hA4 ASP 50 HB3 0.00 0.02 -0.23 -0.04 2.70 2.46 2c7hA4 LEU 51 H 0.00 0.22 0.13 -0.55 8.37 8.16 2c7hA4 LEU 51 HA -0.00 0.22 1.19 -0.75 4.35 5.01 2c7hA4 LEU 51 HB2 0.03 -0.00 -0.11 -0.04 1.64 1.51 2c7hA4 LEU 51 HB3 -0.01 -0.04 0.09 -0.04 1.64 1.64 2c7hA4 LEU 51 HG -0.08 0.00 -0.19 -0.04 1.64 1.33 2c7hA4 LEU 51 HD13 0.03 0.06 -0.12 -0.04 0.93 0.86 2c7hA4 LEU 51 HD23 0.03 -0.02 -0.08 -0.04 0.89 0.77 2c7hA4 GLN 52 H -0.06 0.85 0.33 -0.55 8.47 9.04 2c7hA4 GLN 52 HA -0.01 0.22 0.99 -0.75 4.36 4.81 2c7hA4 GLN 52 HB2 -0.02 -0.01 -0.18 -0.04 2.15 1.90 2c7hA4 GLN 52 HB3 -0.04 -0.03 -0.00 -0.04 2.02 1.90 2c7hA4 GLN 52 HG2 -0.03 -0.04 -0.29 -0.04 2.40 2.00 2c7hA4 GLN 52 HG3 -0.01 0.09 -0.07 -0.04 2.39 2.35 2c7hA4 GLN 52 HE21 -0.01 0.03 -0.10 -0.04 6.97 6.86 2c7hA4 GLN 52 HE22 -0.01 0.01 -0.09 -0.04 7.69 7.56 2c7hA4 ILE 53 H 0.02 0.35 0.20 -0.55 8.25 8.27 2c7hA4 ILE 53 HA -0.04 0.32 1.18 -0.75 4.18 4.90 2c7hA4 ILE 53 HB 0.09 -0.02 0.05 -0.04 1.89 1.97 2c7hA4 ILE 53 HG12 -0.06 -0.02 -0.20 -0.04 1.49 1.17 2c7hA4 ILE 53 HG13 -0.07 0.02 -0.21 -0.04 1.21 0.90 2c7hA4 ILE 53 HG23 0.16 -0.02 -0.28 -0.04 0.93 0.75 2c7hA4 ILE 53 HD13 -0.07 -0.02 -0.45 -0.04 0.88 0.30 2c7hA4 THR 54 H -0.02 0.78 0.37 -0.55 8.28 8.86 2c7hA4 THR 54 HA -0.19 0.13 1.11 -0.75 4.39 4.69 2c7hA4 THR 54 HB -0.05 -0.00 -0.01 -0.04 4.32 4.23 2c7hA4 THR 54 HG23 -0.10 0.04 -0.26 -0.04 1.22 0.85 2c7hA4 ASN 55 H -0.31 0.81 0.20 -0.55 8.53 8.68 2c7hA4 ASN 55 HA 0.06 0.12 0.82 -0.75 4.76 5.01 2c7hA4 ASN 55 HB2 -0.26 0.18 0.18 -0.04 2.88 2.94 2c7hA4 ASN 55 HB3 -0.11 -0.36 0.21 -0.04 2.79 2.49 2c7hA4 ASN 55 HD21 0.32 0.09 0.03 -0.04 7.03 7.42 2c7hA4 ASN 55 HD22 0.14 0.03 0.04 -0.04 7.74 7.91 2c7hA4 ALA 56 H 0.08 0.62 0.46 -0.55 8.40 9.01 2c7hA4 ALA 56 HA 0.03 0.14 0.43 -0.75 4.34 4.18 2c7hA4 ALA 56 HB3 0.12 0.03 -0.01 -0.04 1.41 1.51 2c7hA4 GLN 57 H 0.03 -0.08 -0.15 -0.55 8.47 7.72 2c7hA4 GLN 57 HA 0.01 0.29 0.91 -0.75 4.36 4.81 2c7hA4 GLN 57 HB2 0.03 -0.10 0.15 -0.04 2.15 2.19 2c7hA4 GLN 57 HB3 0.01 0.06 0.05 -0.04 2.02 2.10 2c7hA4 GLN 57 HG2 0.02 -0.01 0.04 -0.04 2.40 2.40 2c7hA4 GLN 57 HG3 0.00 0.04 0.09 -0.04 2.39 2.49 2c7hA4 GLN 57 HE21 -0.04 -0.05 -0.03 -0.04 6.97 6.81 2c7hA4 GLN 57 HE22 -0.04 0.03 -0.02 -0.04 7.69 7.62 2c7hA4 THR 58 H 0.00 -0.04 0.07 -0.55 8.28 7.76 2c7hA4 THR 58 HA -0.01 0.24 0.59 -0.75 4.39 4.46 2c7hA4 THR 58 HB -0.01 0.07 0.10 -0.04 4.32 4.44 2c7hA4 THR 58 HG23 0.03 0.01 0.02 -0.04 1.22 1.24 2c7hA4 LYS 59 H -0.04 -0.02 -0.26 -0.55 8.42 7.54 2c7hA4 LYS 59 HA -0.06 0.31 0.25 -0.75 4.32 4.07 2c7hA4 LYS 59 HB2 -0.04 0.17 0.14 -0.04 1.87 2.10 2c7hA4 LYS 59 HB3 -0.04 -0.04 0.13 -0.04 1.79 1.79 2c7hA4 LYS 59 HG2 -0.02 0.03 -0.65 -0.04 1.46 0.79 2c7hA4 LYS 59 HG3 -0.02 -0.02 -0.14 -0.04 1.46 1.24 2c7hA4 LYS 59 HD2 -0.01 0.02 -0.21 -0.04 1.69 1.44 2c7hA4 LYS 59 HD3 -0.01 0.05 -0.13 -0.04 1.68 1.56 2c7hA4 LYS 59 HE2 -0.02 -0.03 -0.03 -0.04 2.99 2.87 2c7hA4 LYS 59 HE3 -0.03 -0.02 -0.02 -0.04 2.99 2.88 2c7hA4 GLU 60 H -0.15 -0.11 -0.31 -0.55 8.60 7.48 2c7hA4 GLU 60 HA -0.15 0.16 0.56 -0.75 4.29 4.10 2c7hA4 GLU 60 HB2 -0.10 0.08 -0.01 -0.04 2.09 2.02 2c7hA4 GLU 60 HB3 -0.33 -0.10 0.06 -0.04 1.99 1.58 2c7hA4 GLU 60 HG2 -0.02 -0.03 -0.06 -0.04 2.34 2.20 2c7hA4 GLU 60 HG3 -0.32 0.03 -0.38 -0.04 2.34 1.63 2c7hA4 GLU 61 H -0.16 0.21 0.22 -0.55 8.60 8.32 2c7hA4 GLU 61 HA -0.25 0.12 1.02 -0.75 4.29 4.42 2c7hA4 GLU 61 HB2 -0.09 0.07 0.07 -0.04 2.09 2.10 2c7hA4 GLU 61 HB3 -0.07 -0.05 0.08 -0.04 1.99 1.91 2c7hA4 GLU 61 HG2 -0.04 0.02 -0.32 -0.04 2.34 1.96 2c7hA4 GLU 61 HG3 -0.07 0.01 -0.15 -0.04 2.34 2.09 2c7hA4 TYR 62 H -0.12 0.81 0.33 -0.55 8.29 8.76 2c7hA4 TYR 62 HA -0.03 0.01 0.74 -0.75 4.56 4.54 2c7hA4 TYR 62 HB2 -0.04 0.20 0.30 -0.04 3.06 3.48 2c7hA4 TYR 62 HB3 -0.04 -0.03 0.05 -0.04 2.98 2.93 2c7hA4 TYR 62 HD2 -0.03 -0.01 -0.15 -0.04 7.15 6.92 2c7hA4 TYR 62 HE2 -0.02 -0.03 -0.09 -0.04 6.85 6.67 2c7hA4 THR 63 H 0.07 0.18 0.24 -0.55 8.28 8.22 2c7hA4 THR 63 HA 0.02 0.21 0.75 -0.75 4.39 4.62 2c7hA4 THR 63 HB 0.01 0.02 0.03 -0.04 4.32 4.34 2c7hA4 THR 63 HG23 -0.01 0.02 -0.17 -0.04 1.22 1.02 2c7hA4 ASP 64 H 0.05 0.01 0.14 -0.55 8.40 8.05 2c7hA4 ASP 64 HA 0.00 0.27 0.88 -0.75 4.63 5.03 2c7hA4 ASP 64 HB2 0.01 0.08 0.08 -0.04 2.71 2.85 2c7hA4 ASP 64 HB3 0.00 -0.13 -0.01 -0.04 2.70 2.52 2c7hA4 ASP 65 H -0.01 0.26 0.15 -0.55 8.40 8.26 2c7hA4 ASP 65 HA -0.03 0.17 0.24 -0.75 4.63 4.25 2c7hA4 ASP 65 HB2 -0.02 0.05 0.09 -0.04 2.71 2.79 2c7hA4 ASP 65 HB3 -0.03 -0.10 0.16 -0.04 2.70 2.68 2c7hA4 ASN 66 H -0.03 0.04 -0.44 -0.55 8.53 7.56 2c7hA4 ASN 66 HA -0.05 0.11 0.51 -0.75 4.76 4.57 2c7hA4 ASN 66 HB2 -0.03 0.05 0.07 -0.04 2.88 2.93 2c7hA4 ASN 66 HB3 -0.02 -0.05 0.05 -0.04 2.79 2.72 2c7hA4 ASN 66 HD21 -0.02 0.01 -0.15 -0.04 7.03 6.83 2c7hA4 ASN 66 HD22 -0.04 0.01 -0.07 -0.04 7.74 7.60 2c7hA4 ALA 67 H -0.06 0.26 -0.37 -0.55 8.40 7.68 2c7hA4 ALA 67 HA -0.11 0.06 0.41 -0.75 4.34 3.94 2c7hA4 ALA 67 HB3 -0.12 0.01 0.09 -0.04 1.41 1.36 2c7hA4 LEU 68 H -0.30 0.17 0.17 -0.55 8.37 7.86 2c7hA4 LEU 68 HA -0.25 0.15 0.98 -0.75 4.35 4.47 2c7hA4 LEU 68 HB2 -0.22 -0.03 -0.26 -0.04 1.64 1.08 2c7hA4 LEU 68 HB3 -0.20 0.09 -0.14 -0.04 1.64 1.35 2c7hA4 LEU 68 HG -0.23 -0.04 0.09 -0.04 1.64 1.42 2c7hA4 LEU 68 HD13 -0.51 -0.00 -0.32 -0.04 0.93 0.06 2c7hA4 LEU 68 HD23 -0.29 0.02 -0.04 -0.04 0.89 0.54 2c7hA4 ILE 69 H -0.23 0.90 0.19 -0.55 8.25 8.56 2c7hA4 ILE 69 HA -0.14 0.26 1.04 -0.75 4.18 4.58 2c7hA4 ILE 69 HB -0.17 -0.01 0.07 -0.04 1.89 1.73 2c7hA4 ILE 69 HG12 -0.02 -0.01 -0.16 -0.04 1.49 1.26 2c7hA4 ILE 69 HG13 -0.35 0.05 -0.20 -0.04 1.21 0.67 2c7hA4 ILE 69 HG23 0.03 0.01 -0.18 -0.04 0.93 0.75 2c7hA4 ILE 69 HD13 -0.34 -0.04 -0.30 -0.04 0.88 0.16 2c7hA4 PRO 70 HA 0.22 0.20 0.88 -0.51 4.44 5.23 2c7hA4 PRO 70 HB2 0.16 -0.10 0.03 -0.04 2.28 2.33 2c7hA4 PRO 70 HB3 0.31 0.03 -0.00 -0.04 2.02 2.32 2c7hA4 PRO 70 HG2 0.11 -0.02 0.06 -0.04 2.03 2.14 2c7hA4 PRO 70 HG3 0.11 0.08 0.02 -0.04 2.03 2.19 2c7hA4 PRO 70 HD2 0.07 0.09 0.22 -0.04 3.68 4.01 2c7hA4 PRO 70 HD3 -0.01 0.24 -0.05 -0.04 3.65 3.79 2c7hA4 LYS 71 H 0.34 0.74 0.31 -0.55 8.42 9.26 2c7hA4 LYS 71 HA 0.30 0.09 0.23 -0.75 4.32 4.18 2c7hA4 LYS 71 HB2 0.14 0.08 0.15 -0.04 1.87 2.20 2c7hA4 LYS 71 HB3 0.32 -0.08 -0.04 -0.04 1.79 1.95 2c7hA4 LYS 71 HG2 0.17 0.27 0.25 -0.04 1.46 2.11 2c7hA4 LYS 71 HG3 0.10 -0.08 0.05 -0.04 1.46 1.49 2c7hA4 LYS 71 HD2 -0.13 -0.03 0.16 -0.04 1.69 1.65 2c7hA4 LYS 71 HD3 -0.03 -0.05 0.10 -0.04 1.68 1.65 2c7hA4 LYS 71 HE2 0.02 -0.07 -0.01 -0.04 2.99 2.89 2c7hA4 LYS 71 HE3 0.02 -0.02 0.10 -0.04 2.99 3.04 2c7hA4 ASN 72 H 0.13 -0.02 -0.45 -0.55 8.53 7.65 2c7hA4 ASN 72 HA 0.07 0.13 0.44 -0.75 4.76 4.64 2c7hA4 ASN 72 HB2 0.07 -0.02 0.07 -0.04 2.88 2.96 2c7hA4 ASN 72 HB3 0.08 -0.04 -0.00 -0.04 2.79 2.79 2c7hA4 ASN 72 HD21 0.03 0.01 0.04 -0.04 7.03 7.07 2c7hA4 ASN 72 HD22 0.02 -0.00 0.03 -0.04 7.74 7.75 2c7hA4 SER 73 H 0.12 0.42 -0.39 -0.55 8.46 8.06 2c7hA4 SER 73 HA 0.06 0.08 0.68 -0.75 4.49 4.56 2c7hA4 SER 73 HB2 0.11 0.13 0.10 -0.04 3.95 4.25 2c7hA4 SER 73 HB3 0.11 -0.08 0.02 -0.04 3.93 3.93 2c7hA4 SER 74 H 0.04 0.11 0.23 -0.55 8.46 8.30 2c7hA4 SER 74 HA 0.17 0.35 1.14 -0.75 4.49 5.40 2c7hA4 SER 74 HB2 -0.05 -0.09 0.15 -0.04 3.95 3.91 2c7hA4 SER 74 HB3 -0.12 0.08 0.10 -0.04 3.93 3.94 2c7hA4 VAL 75 H 0.27 0.81 0.41 -0.55 8.24 9.18 2c7hA4 VAL 75 HA 0.14 -0.07 1.21 -0.75 4.13 4.66 2c7hA4 VAL 75 HB 0.15 0.10 -0.03 -0.04 2.12 2.30 2c7hA4 VAL 75 HG13 0.20 -0.04 -0.25 -0.04 0.97 0.85 2c7hA4 VAL 75 HG23 0.15 0.00 -0.18 -0.04 0.95 0.88 2c7hA4 ILE 76 H 0.07 0.88 0.38 -0.55 8.25 9.03 2c7hA4 ILE 76 HA 0.01 0.16 1.17 -0.75 4.18 4.76 2c7hA4 ILE 76 HB -0.01 -0.05 0.05 -0.04 1.89 1.84 2c7hA4 ILE 76 HG12 -0.05 0.05 -0.11 -0.04 1.49 1.34 2c7hA4 ILE 76 HG13 0.12 -0.13 -0.34 -0.04 1.21 0.81 2c7hA4 ILE 76 HG23 -0.07 0.04 -0.19 -0.04 0.93 0.66 2c7hA4 ILE 76 HD13 0.03 0.02 -0.09 -0.04 0.88 0.80 2c7hA4 VAL 77 H -0.10 0.93 0.31 -0.55 8.24 8.83 2c7hA4 VAL 77 HA -0.19 0.14 0.80 -0.75 4.13 4.13 2c7hA4 VAL 77 HB -0.52 -0.08 -0.01 -0.04 2.12 1.48 2c7hA4 VAL 77 HG13 -0.52 -0.00 -0.22 -0.04 0.97 0.18 2c7hA4 VAL 77 HG23 0.03 0.00 -0.26 -0.04 0.95 0.68 2c7hA4 ARG 78 H -0.23 0.84 0.42 -0.55 8.46 8.94 2c7hA4 ARG 78 HA -0.20 0.06 0.93 -0.75 4.34 4.37 2c7hA4 ARG 78 HB2 -0.09 -0.01 -0.10 -0.04 1.90 1.66 2c7hA4 ARG 78 HB3 -0.08 0.10 0.10 -0.04 1.80 1.88 2c7hA4 ARG 78 HG2 -0.03 0.09 -0.20 -0.04 1.67 1.49 2c7hA4 ARG 78 HG3 -0.03 -0.01 0.03 -0.04 1.67 1.62 2c7hA4 ARG 78 HD2 -0.03 -0.03 -0.13 -0.04 3.22 2.98 2c7hA4 ARG 78 HD3 -0.02 0.02 -0.07 -0.04 3.22 3.11 2c7hA4 ARG 79 H 0.02 0.17 0.19 -0.55 8.46 8.28 2c7hA4 ARG 79 HA 0.04 0.17 1.06 -0.75 4.34 4.85 2c7hA4 ARG 79 HB2 0.35 -0.04 0.03 -0.04 1.90 2.20 2c7hA4 ARG 79 HB3 0.16 -0.01 0.16 -0.04 1.80 2.06 2c7hA4 ARG 79 HG2 0.07 0.05 -0.25 -0.04 1.67 1.50 2c7hA4 ARG 79 HG3 0.12 0.03 -0.01 -0.04 1.67 1.77 2c7hA4 ARG 79 HD2 0.09 -0.01 -0.03 -0.04 3.22 3.23 2c7hA4 ARG 79 HD3 0.06 -0.01 -0.06 -0.04 3.22 3.16 2c7hA4 ILE 80 H 0.02 0.62 0.27 -0.55 8.25 8.61 2c7hA4 ILE 80 HA 0.01 0.22 0.92 -0.75 4.18 4.57 2c7hA4 ILE 80 HB 0.00 0.12 0.03 -0.04 1.89 1.99 2c7hA4 ILE 80 HG12 -0.01 -0.02 -0.21 -0.04 1.49 1.21 2c7hA4 ILE 80 HG13 -0.00 -0.07 -0.33 -0.04 1.21 0.77 2c7hA4 ILE 80 HG23 -0.01 -0.02 -0.28 -0.04 0.93 0.58 2c7hA4 ILE 80 HD13 0.00 -0.02 -0.42 -0.04 0.88 0.40 2c7hA4 PRO 81 HA 0.01 0.07 0.71 -0.51 4.44 4.72 2c7hA4 PRO 81 HB2 0.01 -0.01 -0.01 -0.04 2.28 2.22 2c7hA4 PRO 81 HB3 0.01 0.04 0.11 -0.04 2.02 2.14 2c7hA4 PRO 81 HG2 0.00 0.06 0.06 -0.04 2.03 2.11 2c7hA4 PRO 81 HG3 0.01 0.05 0.06 -0.04 2.03 2.11 2c7hA4 PRO 81 HD2 0.01 0.10 0.21 -0.04 3.68 3.96 2c7hA4 PRO 81 HD3 0.01 0.15 0.15 -0.04 3.65 3.92 2c7hA4 ILE 82 H 0.01 0.31 0.25 -0.55 8.25 8.27 2c7hA4 ILE 82 HA 0.00 0.10 0.41 -0.75 4.18 3.94 2c7hA4 ILE 82 HB 0.00 0.01 -0.06 -0.04 1.89 1.80 2c7hA4 ILE 82 HG12 0.01 0.31 -0.02 -0.04 1.49 1.75 2c7hA4 ILE 82 HG13 0.00 -0.26 0.12 -0.04 1.21 1.03 2c7hA4 ILE 82 HG23 0.00 -0.02 -0.30 -0.04 0.93 0.58 2c7hA4 ILE 82 HD13 0.00 0.06 -0.03 -0.04 0.88 0.87 2c7hA4 GLY 83 H 0.00 0.08 -0.05 -0.55 8.43 7.92 2c7hA4 GLY 83 HA2 0.00 0.09 0.36 -0.51 4.01 3.95 2c7hA4 GLY 83 HA3 0.00 -0.01 0.27 -0.51 4.01 3.76 2c7hA4 GLY 84 H 0.00 0.17 -0.18 -0.55 8.43 7.87 2c7hA4 GLY 84 HA2 0.00 0.10 0.12 -0.51 4.01 3.72 2c7hA4 GLY 84 HA3 0.00 0.08 0.54 -0.51 4.01 4.12 2c7hA4 VAL 85 H 0.00 0.20 0.05 -0.55 8.24 7.94 2c7hA4 VAL 85 HA 0.00 0.19 1.03 -0.75 4.13 4.59 2c7hA4 VAL 85 HB 0.00 0.01 0.04 -0.04 2.12 2.13 2c7hA4 VAL 85 HG13 0.00 0.01 -0.08 -0.04 0.97 0.86 2c7hA4 VAL 85 HG23 0.00 0.01 0.11 -0.04 0.95 1.02 2c7hA4 LYS 86 H 0.00 0.30 0.02 -0.55 8.42 8.19 2c7hA4 LYS 86 HA -0.00 0.25 0.71 -0.75 4.32 4.52 2c7hA4 LYS 86 HB2 -0.00 0.00 0.02 -0.04 1.87 1.85 2c7hA4 LYS 86 HB3 -0.00 0.04 -0.20 -0.04 1.79 1.59 2c7hA4 LYS 86 HG2 0.00 0.07 -0.16 -0.04 1.46 1.33 2c7hA4 LYS 86 HG3 -0.00 0.02 0.01 -0.04 1.46 1.45 2c7hA4 LYS 86 HD2 -0.00 -0.03 -0.03 -0.04 1.69 1.59 2c7hA4 LYS 86 HD3 -0.00 0.00 -0.11 -0.04 1.68 1.53 2c7hA4 LYS 86 HE2 -0.00 -0.03 -0.04 -0.04 2.99 2.88 2c7hA4 LYS 86 HE3 0.00 0.04 -0.07 -0.04 2.99 2.92