============================================================================= 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 -9.981 2.483 7.395 -99.200 -91.000 TYR 11 0.840 -2.218 4.533 3.154 -99.200 -91.000 PHE 13 1.000 4.986 4.310 4.537 -99.200 -91.000 TYR 19 0.840 -4.883 1.120 10.384 -99.200 -91.000 PHE 24 1.000 -9.869 0.639 -3.668 -99.200 -91.000 HIS 28 0.900 -10.667 -7.406 -5.687 -99.200 -91.000 TYR 62 0.840 -1.650 -8.163 1.241 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2c7hA12 GLY 1 HA2 -0.04 -0.06 0.14 -0.51 4.01 3.54 2c7hA12 GLY 1 HA3 -0.03 -0.00 0.16 -0.51 4.01 3.62 2c7hA12 PRO 2 HA -0.03 0.17 0.27 -0.51 4.44 4.34 2c7hA12 PRO 2 HB2 -0.02 -0.01 0.19 -0.04 2.28 2.39 2c7hA12 PRO 2 HB3 -0.02 0.03 0.08 -0.04 2.02 2.07 2c7hA12 PRO 2 HG2 -0.03 0.00 -0.02 -0.04 2.03 1.94 2c7hA12 PRO 2 HG3 -0.02 0.02 0.05 -0.04 2.03 2.04 2c7hA12 PRO 2 HD2 -0.03 0.08 0.07 -0.04 3.68 3.75 2c7hA12 PRO 2 HD3 -0.02 0.11 0.11 -0.04 3.65 3.80 2c7hA12 LEU 3 H -0.06 0.83 -0.68 -0.55 8.37 7.91 2c7hA12 LEU 3 HA -0.05 0.12 0.57 -0.75 4.35 4.23 2c7hA12 LEU 3 HB2 -0.13 0.02 0.09 -0.04 1.64 1.59 2c7hA12 LEU 3 HB3 -0.10 -0.02 0.01 -0.04 1.64 1.49 2c7hA12 LEU 3 HG -0.08 0.03 -0.28 -0.04 1.64 1.26 2c7hA12 LEU 3 HD13 -0.13 -0.01 -0.04 -0.04 0.93 0.71 2c7hA12 LEU 3 HD23 -0.05 0.00 -0.25 -0.04 0.89 0.55 2c7hA12 GLY 4 H -0.04 0.35 -0.10 -0.55 8.43 8.10 2c7hA12 GLY 4 HA2 -0.03 0.11 0.51 -0.51 4.01 4.09 2c7hA12 GLY 4 HA3 -0.02 0.01 0.34 -0.51 4.01 3.83 2c7hA12 SER 5 H -0.05 0.59 -0.50 -0.55 8.46 7.96 2c7hA12 SER 5 HA -0.03 0.04 0.25 -0.75 4.49 4.00 2c7hA12 SER 5 HB2 -0.01 0.12 -0.02 -0.04 3.95 4.00 2c7hA12 SER 5 HB3 -0.02 -0.05 0.06 -0.04 3.93 3.87 2c7hA12 MET 6 H -0.04 0.22 0.15 -0.55 8.47 8.25 2c7hA12 MET 6 HA -0.09 0.24 0.71 -0.75 4.52 4.63 2c7hA12 MET 6 HB2 -0.04 -0.06 -0.05 -0.04 2.15 1.97 2c7hA12 MET 6 HB3 -0.05 0.03 0.00 -0.04 2.03 1.97 2c7hA12 MET 6 HG2 -0.03 0.20 -0.09 -0.04 2.63 2.67 2c7hA12 MET 6 HG3 -0.03 -0.13 -0.46 -0.04 2.56 1.90 2c7hA12 MET 6 HE3 -0.01 0.00 -0.04 -0.04 2.10 2.01 2c7hA12 SER 7 H -0.23 0.26 0.25 -0.55 8.46 8.19 2c7hA12 SER 7 HA -0.20 0.05 0.80 -0.75 4.49 4.39 2c7hA12 SER 7 HB2 -0.95 0.39 0.41 -0.04 3.95 3.76 2c7hA12 SER 7 HB3 -1.04 -0.08 0.12 -0.04 3.93 2.88 2c7hA12 CYS 8 H 0.01 0.24 0.28 -0.55 8.50 8.48 2c7hA12 CYS 8 HA 0.24 0.57 1.06 -0.75 4.58 5.69 2c7hA12 CYS 8 HB2 0.00 -0.07 -0.25 -0.04 2.97 2.61 2c7hA12 CYS 8 HB3 0.01 -0.00 -0.39 -0.04 2.97 2.55 2c7hA12 VAL 9 H 0.25 0.39 0.23 -0.55 8.24 8.57 2c7hA12 VAL 9 HA 0.20 0.33 1.05 -0.75 4.13 4.95 2c7hA12 VAL 9 HB 0.06 -0.10 0.09 -0.04 2.12 2.13 2c7hA12 VAL 9 HG13 0.08 0.07 -0.19 -0.04 0.97 0.90 2c7hA12 VAL 9 HG23 0.04 0.04 -0.30 -0.04 0.95 0.69 2c7hA12 HIS 10 H 0.28 0.28 0.13 -0.55 8.41 8.56 2c7hA12 HIS 10 HA 0.09 0.42 0.86 -0.75 4.63 5.25 2c7hA12 HIS 10 HB2 -0.20 -0.08 0.20 -0.04 3.26 3.15 2c7hA12 HIS 10 HB3 -0.32 -0.02 0.01 -0.04 3.20 2.83 2c7hA12 HIS 10 HD2 -0.01 0.14 -0.06 -0.04 6.97 7.00 2c7hA12 HIS 10 HE1 -0.01 -0.01 -0.06 -0.04 7.75 7.62 2c7hA12 TYR 11 H 0.09 0.72 0.35 -0.55 8.29 8.89 2c7hA12 TYR 11 HA 0.26 0.52 1.12 -0.75 4.56 5.70 2c7hA12 TYR 11 HB2 0.05 -0.02 -0.11 -0.04 3.06 2.94 2c7hA12 TYR 11 HB3 0.06 -0.02 -0.26 -0.04 2.98 2.72 2c7hA12 TYR 11 HD2 0.06 0.08 -0.23 -0.04 7.15 7.02 2c7hA12 TYR 11 HE2 0.13 -0.01 -0.22 -0.04 6.85 6.71 2c7hA12 LYS 12 H 0.20 0.49 0.35 -0.55 8.42 8.91 2c7hA12 LYS 12 HA -0.11 0.13 0.82 -0.75 4.32 4.41 2c7hA12 LYS 12 HB2 -0.27 0.29 -0.17 -0.04 1.87 1.67 2c7hA12 LYS 12 HB3 -0.70 -0.11 -0.38 -0.04 1.79 0.56 2c7hA12 LYS 12 HG2 -0.51 -0.09 -0.04 -0.04 1.46 0.78 2c7hA12 LYS 12 HG3 -0.19 0.02 -0.14 -0.04 1.46 1.11 2c7hA12 LYS 12 HD2 -0.37 0.27 -0.15 -0.04 1.69 1.40 2c7hA12 LYS 12 HD3 -1.32 -0.12 -0.17 -0.04 1.68 0.03 2c7hA12 LYS 12 HE2 -0.19 -0.09 -0.07 -0.04 2.99 2.60 2c7hA12 LYS 12 HE3 -0.14 -0.01 -0.06 -0.04 2.99 2.74 2c7hA12 PHE 13 H 0.15 0.15 0.16 -0.55 8.34 8.25 2c7hA12 PHE 13 HA 0.07 0.27 0.72 -0.75 4.62 4.93 2c7hA12 PHE 13 HB2 0.07 0.05 0.11 -0.04 3.15 3.34 2c7hA12 PHE 13 HB3 0.02 -0.19 0.04 -0.04 3.06 2.89 2c7hA12 PHE 13 HD2 0.11 -0.11 0.06 -0.04 7.28 7.30 2c7hA12 PHE 13 HE2 0.03 -0.01 -0.08 -0.04 7.38 7.28 2c7hA12 PHE 13 HZ 0.02 0.00 -0.14 -0.04 7.32 7.16 2c7hA12 SER 14 H 0.21 0.40 0.32 -0.55 8.46 8.85 2c7hA12 SER 14 HA 0.07 0.13 0.48 -0.75 4.49 4.41 2c7hA12 SER 14 HB2 0.22 -0.04 0.13 -0.04 3.95 4.22 2c7hA12 SER 14 HB3 0.08 0.04 0.12 -0.04 3.93 4.13 2c7hA12 SER 15 H 0.33 0.00 -0.20 -0.55 8.46 8.04 2c7hA12 SER 15 HA 0.03 0.12 0.39 -0.75 4.49 4.27 2c7hA12 SER 15 HB2 -0.14 -0.00 -0.03 -0.04 3.95 3.74 2c7hA12 SER 15 HB3 -0.07 0.04 0.08 -0.04 3.93 3.93 2c7hA12 LYS 16 H 0.11 0.33 -0.53 -0.55 8.42 7.78 2c7hA12 LYS 16 HA -0.01 0.13 0.90 -0.75 4.32 4.59 2c7hA12 LYS 16 HB2 0.05 -0.33 0.20 -0.04 1.87 1.74 2c7hA12 LYS 16 HB3 -0.04 0.13 0.05 -0.04 1.79 1.90 2c7hA12 LYS 16 HG2 -0.02 0.10 -0.12 -0.04 1.46 1.38 2c7hA12 LYS 16 HG3 0.03 -0.15 -0.23 -0.04 1.46 1.06 2c7hA12 LYS 16 HD2 0.03 0.04 -0.04 -0.04 1.69 1.68 2c7hA12 LYS 16 HD3 0.17 -0.12 0.02 -0.04 1.68 1.71 2c7hA12 LYS 16 HE2 -0.08 0.08 0.01 -0.04 2.99 2.96 2c7hA12 LYS 16 HE3 -0.02 0.03 -0.02 -0.04 2.99 2.93 2c7hA12 LEU 17 H -0.03 0.11 0.16 -0.55 8.37 8.06 2c7hA12 LEU 17 HA -0.06 0.15 0.43 -0.75 4.35 4.11 2c7hA12 LEU 17 HB2 -0.03 -0.05 0.12 -0.04 1.64 1.64 2c7hA12 LEU 17 HB3 -0.03 0.00 0.03 -0.04 1.64 1.60 2c7hA12 LEU 17 HG -0.02 0.02 0.03 -0.04 1.64 1.64 2c7hA12 LEU 17 HD13 -0.01 -0.01 0.01 -0.04 0.93 0.88 2c7hA12 LEU 17 HD23 -0.02 0.02 -0.07 -0.04 0.89 0.78 2c7hA12 ASN 18 H -0.07 0.01 0.01 -0.55 8.53 7.94 2c7hA12 ASN 18 HA -0.10 0.24 0.91 -0.75 4.76 5.06 2c7hA12 ASN 18 HB2 0.03 0.02 0.08 -0.04 2.88 2.98 2c7hA12 ASN 18 HB3 -0.00 -0.01 -0.01 -0.04 2.79 2.72 2c7hA12 ASN 18 HD21 -0.02 -0.04 0.02 -0.04 7.03 6.95 2c7hA12 ASN 18 HD22 -0.02 0.02 -0.00 -0.04 7.74 7.70 2c7hA12 TYR 19 H 0.15 0.09 0.11 -0.55 8.29 8.09 2c7hA12 TYR 19 HA -0.09 0.17 0.42 -0.75 4.56 4.31 2c7hA12 TYR 19 HB2 0.16 -0.04 0.06 -0.04 3.06 3.20 2c7hA12 TYR 19 HB3 0.06 0.05 -0.05 -0.04 2.98 3.00 2c7hA12 TYR 19 HD2 0.06 -0.06 -0.33 -0.04 7.15 6.78 2c7hA12 TYR 19 HE2 0.04 0.02 -0.12 -0.04 6.85 6.75 2c7hA12 ASP 20 H -0.32 0.83 0.46 -0.55 8.40 8.82 2c7hA12 ASP 20 HA -0.14 0.17 0.84 -0.75 4.63 4.75 2c7hA12 ASP 20 HB2 -0.42 0.03 0.12 -0.04 2.71 2.40 2c7hA12 ASP 20 HB3 -1.35 -0.01 0.02 -0.04 2.70 1.32 2c7hA12 THR 21 H -0.04 0.19 0.12 -0.55 8.28 8.00 2c7hA12 THR 21 HA 0.04 0.49 1.09 -0.75 4.39 5.25 2c7hA12 THR 21 HB -0.06 -0.01 -0.22 -0.04 4.32 3.99 2c7hA12 THR 21 HG23 -0.50 0.01 -0.38 -0.04 1.22 0.30 2c7hA12 VAL 22 H 0.24 0.51 0.23 -0.55 8.24 8.67 2c7hA12 VAL 22 HA 0.15 0.16 0.99 -0.75 4.13 4.67 2c7hA12 VAL 22 HB 0.07 0.03 -0.08 -0.04 2.12 2.10 2c7hA12 VAL 22 HG13 0.01 0.01 -0.09 -0.04 0.97 0.85 2c7hA12 VAL 22 HG23 0.03 0.00 0.10 -0.04 0.95 1.04 2c7hA12 THR 23 H 0.11 0.21 0.12 -0.55 8.28 8.16 2c7hA12 THR 23 HA 0.09 0.40 0.85 -0.75 4.39 4.97 2c7hA12 THR 23 HB 0.01 0.03 -0.01 -0.04 4.32 4.31 2c7hA12 THR 23 HG23 0.01 0.00 -0.15 -0.04 1.22 1.05 2c7hA12 PHE 24 H -0.07 0.88 0.36 -0.55 8.34 8.96 2c7hA12 PHE 24 HA 0.00 0.18 0.95 -0.75 4.62 5.00 2c7hA12 PHE 24 HB2 -0.00 -0.04 -0.11 -0.04 3.15 2.96 2c7hA12 PHE 24 HB3 -0.00 -0.02 -0.32 -0.04 3.06 2.68 2c7hA12 PHE 24 HD2 0.01 0.15 -0.34 -0.04 7.28 7.05 2c7hA12 PHE 24 HE2 0.01 -0.14 -0.75 -0.04 7.38 6.46 2c7hA12 PHE 24 HZ 0.01 -0.03 -0.21 -0.04 7.32 7.05 2c7hA12 ASP 25 H 0.10 0.14 0.09 -0.55 8.40 8.18 2c7hA12 ASP 25 HA -0.15 0.23 1.07 -0.75 4.63 5.03 2c7hA12 ASP 25 HB2 -0.02 0.07 0.09 -0.04 2.71 2.81 2c7hA12 ASP 25 HB3 0.02 -0.06 0.23 -0.04 2.70 2.84 2c7hA12 GLY 26 H -0.27 0.44 0.18 -0.55 8.43 8.24 2c7hA12 GLY 26 HA2 0.13 0.12 0.53 -0.51 4.01 4.28 2c7hA12 GLY 26 HA3 -0.02 0.03 0.25 -0.51 4.01 3.76 2c7hA12 LEU 27 H -0.01 0.12 0.16 -0.55 8.37 8.10 2c7hA12 LEU 27 HA -0.10 0.22 0.88 -0.75 4.35 4.60 2c7hA12 LEU 27 HB2 -0.19 0.01 0.10 -0.04 1.64 1.51 2c7hA12 LEU 27 HB3 -0.62 0.00 0.06 -0.04 1.64 1.04 2c7hA12 LEU 27 HG -0.11 0.05 0.03 -0.04 1.64 1.56 2c7hA12 LEU 27 HD13 -0.17 0.01 -0.01 -0.04 0.93 0.72 2c7hA12 LEU 27 HD23 -0.07 -0.01 0.04 -0.04 0.89 0.81 2c7hA12 HIS 28 H 0.08 0.10 0.16 -0.55 8.41 8.20 2c7hA12 HIS 28 HA 0.17 0.23 0.86 -0.75 4.63 5.12 2c7hA12 HIS 28 HB2 -0.01 0.01 -0.39 -0.04 3.26 2.84 2c7hA12 HIS 28 HB3 0.05 -0.02 -0.19 -0.04 3.20 3.00 2c7hA12 HIS 28 HD2 0.05 -0.01 -0.01 -0.04 6.97 6.96 2c7hA12 HIS 28 HE1 0.03 0.04 -0.05 -0.04 7.75 7.72 2c7hA12 ILE 29 H -0.13 0.81 0.15 -0.55 8.25 8.53 2c7hA12 ILE 29 HA -0.05 0.16 1.04 -0.75 4.18 4.58 2c7hA12 ILE 29 HB -0.61 0.04 -0.19 -0.04 1.89 1.08 2c7hA12 ILE 29 HG12 -0.21 0.04 -0.21 -0.04 1.49 1.07 2c7hA12 ILE 29 HG13 -0.13 -0.07 0.02 -0.04 1.21 0.99 2c7hA12 ILE 29 HG23 -0.66 0.02 -0.01 -0.04 0.93 0.24 2c7hA12 ILE 29 HD13 -0.19 0.01 -0.24 -0.04 0.88 0.42 2c7hA12 SER 30 H -0.05 0.17 0.13 -0.55 8.46 8.16 2c7hA12 SER 30 HA -0.08 0.18 0.50 -0.75 4.49 4.34 2c7hA12 SER 30 HB2 -0.05 -0.15 0.13 -0.04 3.95 3.85 2c7hA12 SER 30 HB3 -0.05 0.12 0.13 -0.04 3.93 4.09 2c7hA12 LEU 31 H -0.08 0.91 0.27 -0.55 8.37 8.92 2c7hA12 LEU 31 HA -0.14 0.02 0.26 -0.75 4.35 3.74 2c7hA12 LEU 31 HB2 -0.08 0.03 -0.05 -0.04 1.64 1.50 2c7hA12 LEU 31 HB3 -0.04 -0.08 0.07 -0.04 1.64 1.55 2c7hA12 LEU 31 HG -0.04 -0.04 -0.26 -0.04 1.64 1.26 2c7hA12 LEU 31 HD13 -0.10 -0.02 -0.05 -0.04 0.93 0.72 2c7hA12 LEU 31 HD23 0.04 0.02 -0.37 -0.04 0.89 0.54 2c7hA12 CYS 32 H -0.05 0.61 0.05 -0.55 8.50 8.56 2c7hA12 CYS 32 HA -0.04 0.07 0.46 -0.75 4.58 4.32 2c7hA12 CYS 32 HB2 -0.02 0.01 0.14 -0.04 2.97 3.06 2c7hA12 CYS 32 HB3 -0.03 -0.03 0.10 -0.04 2.97 2.96 2c7hA12 ASP 33 H -0.06 0.13 -0.29 -0.55 8.40 7.63 2c7hA12 ASP 33 HA -0.04 0.06 0.30 -0.75 4.63 4.19 2c7hA12 ASP 33 HB2 -0.07 0.14 0.14 -0.04 2.71 2.87 2c7hA12 ASP 33 HB3 -0.05 0.03 0.00 -0.04 2.70 2.64 2c7hA12 LEU 34 H -0.12 0.71 -0.14 -0.55 8.37 8.28 2c7hA12 LEU 34 HA -0.18 0.01 0.28 -0.75 4.35 3.71 2c7hA12 LEU 34 HB2 -0.22 0.04 -0.14 -0.04 1.64 1.27 2c7hA12 LEU 34 HB3 -0.16 0.05 0.05 -0.04 1.64 1.53 2c7hA12 LEU 34 HG -0.24 0.00 -0.12 -0.04 1.64 1.24 2c7hA12 LEU 34 HD13 -0.19 -0.01 -0.34 -0.04 0.93 0.36 2c7hA12 LEU 34 HD23 -0.26 -0.01 -0.07 -0.04 0.89 0.51 2c7hA12 LYS 35 H -0.10 0.75 -0.18 -0.55 8.42 8.35 2c7hA12 LYS 35 HA -0.10 -0.00 0.36 -0.75 4.32 3.82 2c7hA12 LYS 35 HB2 -0.05 0.13 0.18 -0.04 1.87 2.08 2c7hA12 LYS 35 HB3 -0.04 -0.08 0.03 -0.04 1.79 1.66 2c7hA12 LYS 35 HG2 -0.07 -0.09 -0.06 -0.04 1.46 1.20 2c7hA12 LYS 35 HG3 -0.07 0.20 0.04 -0.04 1.46 1.59 2c7hA12 LYS 35 HD2 -0.03 -0.16 0.13 -0.04 1.69 1.59 2c7hA12 LYS 35 HD3 -0.03 0.13 0.02 -0.04 1.68 1.76 2c7hA12 LYS 35 HE2 -0.03 -0.10 -0.19 -0.04 2.99 2.64 2c7hA12 LYS 35 HE3 -0.03 0.00 0.05 -0.04 2.99 2.97 2c7hA12 LYS 36 H -0.05 0.54 -0.19 -0.55 8.42 8.16 2c7hA12 LYS 36 HA -0.02 -0.01 0.37 -0.75 4.32 3.90 2c7hA12 LYS 36 HB2 -0.03 0.11 0.18 -0.04 1.87 2.08 2c7hA12 LYS 36 HB3 -0.02 -0.02 -0.00 -0.04 1.79 1.71 2c7hA12 LYS 36 HG2 -0.02 -0.03 0.00 -0.04 1.46 1.37 2c7hA12 LYS 36 HG3 -0.01 -0.03 0.04 -0.04 1.46 1.41 2c7hA12 LYS 36 HD2 -0.02 -0.10 -0.02 -0.04 1.69 1.51 2c7hA12 LYS 36 HD3 -0.03 0.32 0.07 -0.04 1.68 2.00 2c7hA12 LYS 36 HE2 -0.01 -0.02 -0.01 -0.04 2.99 2.90 2c7hA12 LYS 36 HE3 -0.01 -0.01 -0.00 -0.04 2.99 2.93 2c7hA12 GLN 37 H -0.07 0.56 -0.21 -0.55 8.47 8.20 2c7hA12 GLN 37 HA -0.02 0.04 0.41 -0.75 4.36 4.03 2c7hA12 GLN 37 HB2 -0.12 0.13 0.12 -0.04 2.15 2.24 2c7hA12 GLN 37 HB3 -0.04 -0.03 0.00 -0.04 2.02 1.91 2c7hA12 GLN 37 HG2 -0.07 0.36 0.02 -0.04 2.40 2.66 2c7hA12 GLN 37 HG3 -0.06 -0.06 -0.07 -0.04 2.39 2.16 2c7hA12 GLN 37 HE21 0.03 0.02 -0.04 -0.04 6.97 6.93 2c7hA12 GLN 37 HE22 0.02 -0.00 -0.01 -0.04 7.69 7.66 2c7hA12 ILE 38 H -0.12 0.53 -0.15 -0.55 8.25 7.96 2c7hA12 ILE 38 HA -0.08 0.04 0.37 -0.75 4.18 3.75 2c7hA12 ILE 38 HB -0.12 0.08 0.09 -0.04 1.89 1.90 2c7hA12 ILE 38 HG12 -0.94 -0.04 -0.07 -0.04 1.49 0.39 2c7hA12 ILE 38 HG13 -0.35 0.22 0.04 -0.04 1.21 1.08 2c7hA12 ILE 38 HG23 0.07 -0.02 -0.16 -0.04 0.93 0.78 2c7hA12 ILE 38 HD13 -0.50 -0.03 -0.16 -0.04 0.88 0.15 2c7hA12 MET 39 H -0.02 0.79 -0.07 -0.55 8.47 8.62 2c7hA12 MET 39 HA 0.06 -0.02 0.26 -0.75 4.52 4.06 2c7hA12 MET 39 HB2 0.00 0.06 0.08 -0.04 2.15 2.25 2c7hA12 MET 39 HB3 0.02 -0.03 -0.03 -0.04 2.03 1.95 2c7hA12 MET 39 HG2 0.05 -0.07 -0.11 -0.04 2.63 2.45 2c7hA12 MET 39 HG3 0.00 0.30 -0.04 -0.04 2.56 2.78 2c7hA12 MET 39 HE3 0.01 -0.00 -0.05 -0.04 2.10 2.01 2c7hA12 GLY 40 H 0.00 0.56 -0.24 -0.55 8.43 8.20 2c7hA12 GLY 40 HA2 0.01 0.07 0.33 -0.51 4.01 3.91 2c7hA12 GLY 40 HA3 0.01 0.03 0.50 -0.51 4.01 4.03 2c7hA12 ARG 41 H 0.02 0.38 -0.25 -0.55 8.46 8.05 2c7hA12 ARG 41 HA 0.03 0.05 0.46 -0.75 4.34 4.14 2c7hA12 ARG 41 HB2 0.05 0.02 0.12 -0.04 1.90 2.05 2c7hA12 ARG 41 HB3 0.07 0.03 0.19 -0.04 1.80 2.05 2c7hA12 ARG 41 HG2 0.10 0.01 -0.25 -0.04 1.67 1.49 2c7hA12 ARG 41 HG3 0.06 -0.02 0.05 -0.04 1.67 1.72 2c7hA12 ARG 41 HD2 0.27 -0.04 -0.07 -0.04 3.22 3.35 2c7hA12 ARG 41 HD3 0.14 -0.03 -0.04 -0.04 3.22 3.25 2c7hA12 GLU 42 H 0.05 0.74 -0.04 -0.55 8.60 8.81 2c7hA12 GLU 42 HA 0.00 0.09 0.44 -0.75 4.29 4.07 2c7hA12 GLU 42 HB2 0.05 0.04 -0.06 -0.04 2.09 2.08 2c7hA12 GLU 42 HB3 -0.15 -0.06 0.06 -0.04 1.99 1.81 2c7hA12 GLU 42 HG2 0.19 0.06 0.01 -0.04 2.34 2.56 2c7hA12 GLU 42 HG3 0.31 -0.10 -0.06 -0.04 2.34 2.44 2c7hA12 LYS 43 H 0.01 0.14 -0.97 -0.55 8.42 7.04 2c7hA12 LYS 43 HA 0.00 0.12 0.36 -0.75 4.32 4.05 2c7hA12 LYS 43 HB2 -0.01 -0.09 0.13 -0.04 1.87 1.86 2c7hA12 LYS 43 HB3 -0.00 0.03 0.06 -0.04 1.79 1.83 2c7hA12 LYS 43 HG2 -0.03 0.18 -0.24 -0.04 1.46 1.33 2c7hA12 LYS 43 HG3 -0.02 -0.08 -0.02 -0.04 1.46 1.30 2c7hA12 LYS 43 HD2 -0.00 -0.00 -0.06 -0.04 1.69 1.59 2c7hA12 LYS 43 HD3 -0.01 0.04 -0.41 -0.04 1.68 1.25 2c7hA12 LYS 43 HE2 -0.01 -0.07 -0.03 -0.04 2.99 2.83 2c7hA12 LYS 43 HE3 -0.01 0.03 0.00 -0.04 2.99 2.98 2c7hA12 LEU 44 H 0.01 0.74 0.10 -0.55 8.37 8.68 2c7hA12 LEU 44 HA -0.00 0.17 0.82 -0.75 4.35 4.59 2c7hA12 LEU 44 HB2 0.05 -0.04 0.03 -0.04 1.64 1.64 2c7hA12 LEU 44 HB3 0.04 -0.03 -0.29 -0.04 1.64 1.32 2c7hA12 LEU 44 HG 0.05 0.00 -0.07 -0.04 1.64 1.59 2c7hA12 LEU 44 HD13 0.00 0.05 -0.29 -0.04 0.93 0.65 2c7hA12 LEU 44 HD23 0.22 -0.02 -0.20 -0.04 0.89 0.86 2c7hA12 LYS 45 H 0.01 0.21 0.08 -0.55 8.42 8.17 2c7hA12 LYS 45 HA 0.01 0.16 0.86 -0.75 4.32 4.60 2c7hA12 LYS 45 HB2 0.01 -0.06 0.04 -0.04 1.87 1.82 2c7hA12 LYS 45 HB3 0.00 0.11 0.05 -0.04 1.79 1.91 2c7hA12 LYS 45 HG2 0.00 0.07 0.14 -0.04 1.46 1.64 2c7hA12 LYS 45 HG3 0.01 -0.11 0.18 -0.04 1.46 1.50 2c7hA12 LYS 45 HD2 0.00 0.02 0.01 -0.04 1.69 1.69 2c7hA12 LYS 45 HD3 0.00 -0.01 -0.01 -0.04 1.68 1.62 2c7hA12 LYS 45 HE2 -0.00 0.01 -0.00 -0.04 2.99 2.96 2c7hA12 LYS 45 HE3 -0.00 0.01 -0.00 -0.04 2.99 2.95 2c7hA12 ALA 46 H 0.01 0.32 0.12 -0.55 8.40 8.31 2c7hA12 ALA 46 HA 0.02 0.37 0.52 -0.75 4.34 4.50 2c7hA12 ALA 46 HB3 0.01 0.02 0.07 -0.04 1.41 1.46 2c7hA12 ALA 47 H 0.01 0.04 -0.25 -0.55 8.40 7.65 2c7hA12 ALA 47 HA 0.00 0.18 0.59 -0.75 4.34 4.37 2c7hA12 ALA 47 HB3 0.00 0.01 0.06 -0.04 1.41 1.44 2c7hA12 ASP 48 H 0.01 0.12 -0.71 -0.55 8.40 7.27 2c7hA12 ASP 48 HA 0.01 0.15 0.82 -0.75 4.63 4.85 2c7hA12 ASP 48 HB2 0.01 -0.01 -0.09 -0.04 2.71 2.57 2c7hA12 ASP 48 HB3 0.01 0.10 0.10 -0.04 2.70 2.87 2c7hA12 CYS 49 H 0.02 0.49 0.26 -0.55 8.50 8.72 2c7hA12 CYS 49 HA 0.02 -0.00 1.14 -0.75 4.58 4.99 2c7hA12 CYS 49 HB2 0.04 0.17 0.08 -0.04 2.97 3.22 2c7hA12 CYS 49 HB3 0.03 -0.03 -0.18 -0.04 2.97 2.74 2c7hA12 ASP 50 H 0.02 0.93 0.36 -0.55 8.40 9.17 2c7hA12 ASP 50 HA 0.01 0.16 0.85 -0.75 4.63 4.90 2c7hA12 ASP 50 HB2 0.01 -0.02 -0.18 -0.04 2.71 2.48 2c7hA12 ASP 50 HB3 0.01 0.03 -0.21 -0.04 2.70 2.48 2c7hA12 LEU 51 H -0.00 0.20 0.14 -0.55 8.37 8.16 2c7hA12 LEU 51 HA -0.01 0.22 1.14 -0.75 4.35 4.94 2c7hA12 LEU 51 HB2 0.01 -0.01 -0.13 -0.04 1.64 1.46 2c7hA12 LEU 51 HB3 -0.03 -0.03 0.08 -0.04 1.64 1.61 2c7hA12 LEU 51 HG -0.12 0.01 -0.20 -0.04 1.64 1.29 2c7hA12 LEU 51 HD13 -0.08 0.03 -0.18 -0.04 0.93 0.67 2c7hA12 LEU 51 HD23 -0.04 -0.02 -0.08 -0.04 0.89 0.71 2c7hA12 GLN 52 H -0.06 0.86 0.37 -0.55 8.47 9.10 2c7hA12 GLN 52 HA -0.01 0.20 1.02 -0.75 4.36 4.82 2c7hA12 GLN 52 HB2 -0.01 -0.04 -0.12 -0.04 2.15 1.94 2c7hA12 GLN 52 HB3 -0.02 -0.02 0.03 -0.04 2.02 1.96 2c7hA12 GLN 52 HG2 -0.00 -0.03 -0.11 -0.04 2.40 2.21 2c7hA12 GLN 52 HG3 0.01 0.02 -0.17 -0.04 2.39 2.21 2c7hA12 GLN 52 HE21 0.00 -0.00 0.02 -0.04 6.97 6.94 2c7hA12 GLN 52 HE22 -0.00 -0.05 -0.07 -0.04 7.69 7.53 2c7hA12 ILE 53 H 0.04 0.32 0.18 -0.55 8.25 8.24 2c7hA12 ILE 53 HA -0.01 0.26 1.00 -0.75 4.18 4.67 2c7hA12 ILE 53 HB 0.03 -0.04 0.06 -0.04 1.89 1.91 2c7hA12 ILE 53 HG12 -0.06 0.02 -0.23 -0.04 1.49 1.19 2c7hA12 ILE 53 HG13 -0.12 -0.01 -0.16 -0.04 1.21 0.88 2c7hA12 ILE 53 HG23 -0.04 0.01 -0.18 -0.04 0.93 0.68 2c7hA12 ILE 53 HD13 -0.13 0.01 -0.31 -0.04 0.88 0.41 2c7hA12 THR 54 H 0.08 0.88 0.41 -0.55 8.28 9.10 2c7hA12 THR 54 HA 0.07 0.16 0.93 -0.75 4.39 4.80 2c7hA12 THR 54 HB 0.04 -0.02 -0.02 -0.04 4.32 4.29 2c7hA12 THR 54 HG23 -0.00 0.03 -0.34 -0.04 1.22 0.86 2c7hA12 ASN 55 H 0.02 0.79 0.19 -0.55 8.53 8.98 2c7hA12 ASN 55 HA 0.23 0.17 0.78 -0.75 4.76 5.19 2c7hA12 ASN 55 HB2 0.09 0.19 0.18 -0.04 2.88 3.29 2c7hA12 ASN 55 HB3 0.03 -0.39 0.21 -0.04 2.79 2.59 2c7hA12 ASN 55 HD21 0.35 0.08 0.05 -0.04 7.03 7.47 2c7hA12 ASN 55 HD22 0.12 0.03 0.09 -0.04 7.74 7.94 2c7hA12 ALA 56 H 0.11 0.80 0.43 -0.55 8.40 9.20 2c7hA12 ALA 56 HA 0.09 0.16 0.48 -0.75 4.34 4.32 2c7hA12 ALA 56 HB3 0.14 0.01 -0.10 -0.04 1.41 1.43 2c7hA12 GLN 57 H 0.05 -0.01 0.00 -0.55 8.47 7.97 2c7hA12 GLN 57 HA 0.02 0.25 0.66 -0.75 4.36 4.53 2c7hA12 GLN 57 HB2 0.02 -0.09 0.16 -0.04 2.15 2.20 2c7hA12 GLN 57 HB3 0.01 0.06 0.04 -0.04 2.02 2.09 2c7hA12 GLN 57 HG2 -0.00 -0.08 0.04 -0.04 2.40 2.32 2c7hA12 GLN 57 HG3 -0.01 0.04 0.10 -0.04 2.39 2.48 2c7hA12 GLN 57 HE21 -0.04 0.02 0.01 -0.04 6.97 6.92 2c7hA12 GLN 57 HE22 -0.06 0.01 0.04 -0.04 7.69 7.64 2c7hA12 THR 58 H 0.03 -0.05 0.05 -0.55 8.28 7.76 2c7hA12 THR 58 HA 0.00 0.24 0.63 -0.75 4.39 4.51 2c7hA12 THR 58 HB -0.02 0.07 0.09 -0.04 4.32 4.41 2c7hA12 THR 58 HG23 0.02 0.01 0.02 -0.04 1.22 1.22 2c7hA12 LYS 59 H 0.02 -0.08 -0.34 -0.55 8.42 7.46 2c7hA12 LYS 59 HA 0.01 0.38 0.25 -0.75 4.32 4.21 2c7hA12 LYS 59 HB2 -0.01 0.16 0.11 -0.04 1.87 2.09 2c7hA12 LYS 59 HB3 -0.00 -0.05 0.12 -0.04 1.79 1.82 2c7hA12 LYS 59 HG2 0.01 0.02 -0.66 -0.04 1.46 0.79 2c7hA12 LYS 59 HG3 0.01 -0.03 -0.14 -0.04 1.46 1.26 2c7hA12 LYS 59 HD2 0.03 0.10 -0.11 -0.04 1.69 1.67 2c7hA12 LYS 59 HD3 0.03 0.14 -0.09 -0.04 1.68 1.72 2c7hA12 LYS 59 HE2 0.02 -0.03 -0.03 -0.04 2.99 2.90 2c7hA12 LYS 59 HE3 0.02 -0.05 -0.02 -0.04 2.99 2.89 2c7hA12 GLU 60 H -0.07 -0.11 -0.18 -0.55 8.60 7.70 2c7hA12 GLU 60 HA -0.11 0.17 0.60 -0.75 4.29 4.20 2c7hA12 GLU 60 HB2 -0.11 0.06 -0.04 -0.04 2.09 1.97 2c7hA12 GLU 60 HB3 -0.24 -0.11 0.06 -0.04 1.99 1.66 2c7hA12 GLU 60 HG2 -0.30 0.22 -0.09 -0.04 2.34 2.12 2c7hA12 GLU 60 HG3 -0.13 0.01 0.05 -0.04 2.34 2.23 2c7hA12 GLU 61 H -0.13 0.15 0.19 -0.55 8.60 8.26 2c7hA12 GLU 61 HA -0.10 0.16 0.80 -0.75 4.29 4.40 2c7hA12 GLU 61 HB2 -0.07 -0.04 0.10 -0.04 2.09 2.04 2c7hA12 GLU 61 HB3 -0.04 0.02 -0.15 -0.04 1.99 1.77 2c7hA12 GLU 61 HG2 -0.02 0.01 -0.07 -0.04 2.34 2.21 2c7hA12 GLU 61 HG3 -0.02 0.04 -0.11 -0.04 2.34 2.21 2c7hA12 TYR 62 H 0.07 0.95 0.31 -0.55 8.29 9.06 2c7hA12 TYR 62 HA -0.02 0.08 0.97 -0.75 4.56 4.84 2c7hA12 TYR 62 HB2 -0.03 0.02 0.18 -0.04 3.06 3.18 2c7hA12 TYR 62 HB3 -0.03 -0.05 0.01 -0.04 2.98 2.86 2c7hA12 TYR 62 HD2 -0.02 -0.00 -0.30 -0.04 7.15 6.79 2c7hA12 TYR 62 HE2 -0.01 -0.02 -0.18 -0.04 6.85 6.60 2c7hA12 THR 63 H 0.00 0.18 -0.01 -0.55 8.28 7.90 2c7hA12 THR 63 HA 0.01 0.16 0.53 -0.75 4.39 4.33 2c7hA12 THR 63 HB -0.00 0.03 -0.01 -0.04 4.32 4.30 2c7hA12 THR 63 HG23 -0.02 0.02 -0.07 -0.04 1.22 1.10 2c7hA12 ASP 64 H 0.03 0.04 0.08 -0.55 8.40 8.00 2c7hA12 ASP 64 HA 0.01 0.24 0.64 -0.75 4.63 4.76 2c7hA12 ASP 64 HB2 0.00 0.07 0.09 -0.04 2.71 2.83 2c7hA12 ASP 64 HB3 0.01 -0.13 -0.00 -0.04 2.70 2.54 2c7hA12 ASP 65 H -0.00 0.26 0.18 -0.55 8.40 8.29 2c7hA12 ASP 65 HA -0.01 0.15 0.24 -0.75 4.63 4.25 2c7hA12 ASP 65 HB2 -0.02 -0.09 0.16 -0.04 2.71 2.71 2c7hA12 ASP 65 HB3 -0.01 0.13 0.11 -0.04 2.70 2.89 2c7hA12 ASN 66 H -0.00 0.02 -0.65 -0.55 8.53 7.35 2c7hA12 ASN 66 HA -0.02 0.11 0.68 -0.75 4.76 4.78 2c7hA12 ASN 66 HB2 -0.01 -0.03 -0.02 -0.04 2.88 2.79 2c7hA12 ASN 66 HB3 -0.01 0.05 0.07 -0.04 2.79 2.85 2c7hA12 ASN 66 HD21 -0.01 -0.11 -0.02 -0.04 7.03 6.85 2c7hA12 ASN 66 HD22 -0.01 0.07 -0.03 -0.04 7.74 7.72 2c7hA12 ALA 67 H 0.01 0.42 -0.18 -0.55 8.40 8.11 2c7hA12 ALA 67 HA 0.03 0.09 0.55 -0.75 4.34 4.26 2c7hA12 ALA 67 HB3 0.16 -0.00 0.10 -0.04 1.41 1.62 2c7hA12 LEU 68 H 0.00 0.18 0.15 -0.55 8.37 8.16 2c7hA12 LEU 68 HA -0.12 0.16 0.98 -0.75 4.35 4.61 2c7hA12 LEU 68 HB2 -0.19 -0.03 -0.25 -0.04 1.64 1.13 2c7hA12 LEU 68 HB3 -0.14 0.06 -0.17 -0.04 1.64 1.35 2c7hA12 LEU 68 HG -0.08 -0.03 0.09 -0.04 1.64 1.58 2c7hA12 LEU 68 HD13 -0.29 -0.00 -0.31 -0.04 0.93 0.29 2c7hA12 LEU 68 HD23 -0.24 0.01 -0.04 -0.04 0.89 0.59 2c7hA12 ILE 69 H -0.18 0.84 0.17 -0.55 8.25 8.53 2c7hA12 ILE 69 HA -0.19 0.26 1.02 -0.75 4.18 4.52 2c7hA12 ILE 69 HB -0.27 -0.02 0.06 -0.04 1.89 1.62 2c7hA12 ILE 69 HG12 -0.55 -0.00 -0.16 -0.04 1.49 0.74 2c7hA12 ILE 69 HG13 -1.08 0.07 -0.20 -0.04 1.21 -0.05 2c7hA12 ILE 69 HG23 -0.14 0.01 -0.17 -0.04 0.93 0.60 2c7hA12 ILE 69 HD13 -0.43 -0.04 -0.30 -0.04 0.88 0.06 2c7hA12 PRO 70 HA 0.22 0.14 0.83 -0.51 4.44 5.12 2c7hA12 PRO 70 HB2 0.12 -0.07 0.01 -0.04 2.28 2.29 2c7hA12 PRO 70 HB3 0.24 0.02 0.01 -0.04 2.02 2.24 2c7hA12 PRO 70 HG2 0.08 -0.02 0.04 -0.04 2.03 2.09 2c7hA12 PRO 70 HG3 0.11 0.07 0.01 -0.04 2.03 2.18 2c7hA12 PRO 70 HD2 0.00 0.11 0.22 -0.04 3.68 3.97 2c7hA12 PRO 70 HD3 0.04 0.21 -0.05 -0.04 3.65 3.81 2c7hA12 LYS 71 H 0.32 0.70 0.32 -0.55 8.42 9.20 2c7hA12 LYS 71 HA 0.29 0.09 0.20 -0.75 4.32 4.14 2c7hA12 LYS 71 HB2 0.10 0.04 0.16 -0.04 1.87 2.13 2c7hA12 LYS 71 HB3 0.21 -0.02 -0.01 -0.04 1.79 1.93 2c7hA12 LYS 71 HG2 0.06 0.25 0.27 -0.04 1.46 2.00 2c7hA12 LYS 71 HG3 0.05 -0.09 0.05 -0.04 1.46 1.43 2c7hA12 LYS 71 HD2 -0.04 0.02 0.07 -0.04 1.69 1.69 2c7hA12 LYS 71 HD3 -0.21 -0.01 0.19 -0.04 1.68 1.61 2c7hA12 LYS 71 HE2 -0.09 -0.03 0.11 -0.04 2.99 2.94 2c7hA12 LYS 71 HE3 -0.04 -0.05 0.01 -0.04 2.99 2.87 2c7hA12 ASN 72 H 0.09 -0.00 -0.34 -0.55 8.53 7.74 2c7hA12 ASN 72 HA 0.04 0.14 0.51 -0.75 4.76 4.69 2c7hA12 ASN 72 HB2 0.02 0.00 0.12 -0.04 2.88 2.99 2c7hA12 ASN 72 HB3 0.03 -0.00 0.07 -0.04 2.79 2.85 2c7hA12 ASN 72 HD21 0.06 -0.03 -0.09 -0.04 7.03 6.93 2c7hA12 ASN 72 HD22 0.04 0.02 -0.33 -0.04 7.74 7.43 2c7hA12 SER 73 H 0.07 0.52 -0.44 -0.55 8.46 8.07 2c7hA12 SER 73 HA 0.02 0.13 1.06 -0.75 4.49 4.95 2c7hA12 SER 73 HB2 0.05 0.10 0.11 -0.04 3.95 4.16 2c7hA12 SER 73 HB3 0.07 -0.06 0.06 -0.04 3.93 3.96 2c7hA12 SER 74 H -0.02 0.09 0.22 -0.55 8.46 8.21 2c7hA12 SER 74 HA 0.05 0.30 1.04 -0.75 4.49 5.12 2c7hA12 SER 74 HB2 -0.14 -0.13 0.14 -0.04 3.95 3.79 2c7hA12 SER 74 HB3 -0.37 0.10 0.08 -0.04 3.93 3.71 2c7hA12 VAL 75 H 0.17 0.77 0.40 -0.55 8.24 9.03 2c7hA12 VAL 75 HA 0.15 -0.03 1.22 -0.75 4.13 4.71 2c7hA12 VAL 75 HB 0.08 0.11 -0.01 -0.04 2.12 2.25 2c7hA12 VAL 75 HG13 0.02 -0.04 -0.30 -0.04 0.97 0.61 2c7hA12 VAL 75 HG23 0.03 -0.00 -0.13 -0.04 0.95 0.80 2c7hA12 ILE 76 H 0.12 0.94 0.33 -0.55 8.25 9.09 2c7hA12 ILE 76 HA 0.10 0.20 0.98 -0.75 4.18 4.70 2c7hA12 ILE 76 HB 0.05 -0.08 0.00 -0.04 1.89 1.82 2c7hA12 ILE 76 HG12 0.12 -0.11 -0.30 -0.04 1.49 1.17 2c7hA12 ILE 76 HG13 0.07 0.05 -0.12 -0.04 1.21 1.16 2c7hA12 ILE 76 HG23 0.00 0.02 -0.16 -0.04 0.93 0.76 2c7hA12 ILE 76 HD13 0.14 0.03 -0.15 -0.04 0.88 0.86 2c7hA12 VAL 77 H -0.04 0.93 0.28 -0.55 8.24 8.86 2c7hA12 VAL 77 HA -0.17 0.15 0.88 -0.75 4.13 4.24 2c7hA12 VAL 77 HB -0.43 -0.08 -0.06 -0.04 2.12 1.51 2c7hA12 VAL 77 HG13 -0.71 -0.01 -0.24 -0.04 0.97 -0.03 2c7hA12 VAL 77 HG23 0.05 0.01 -0.29 -0.04 0.95 0.68 2c7hA12 ARG 78 H -0.16 0.78 0.36 -0.55 8.46 8.88 2c7hA12 ARG 78 HA -0.11 0.04 0.87 -0.75 4.34 4.38 2c7hA12 ARG 78 HB2 -0.04 -0.03 -0.07 -0.04 1.90 1.72 2c7hA12 ARG 78 HB3 -0.05 0.11 0.10 -0.04 1.80 1.93 2c7hA12 ARG 78 HG2 -0.01 0.08 -0.21 -0.04 1.67 1.49 2c7hA12 ARG 78 HG3 -0.00 -0.02 0.02 -0.04 1.67 1.63 2c7hA12 ARG 78 HD2 -0.01 -0.03 -0.12 -0.04 3.22 3.02 2c7hA12 ARG 78 HD3 0.00 0.01 -0.07 -0.04 3.22 3.12 2c7hA12 ARG 79 H 0.04 0.14 0.20 -0.55 8.46 8.28 2c7hA12 ARG 79 HA 0.02 0.16 1.05 -0.75 4.34 4.83 2c7hA12 ARG 79 HB2 0.43 -0.05 0.03 -0.04 1.90 2.28 2c7hA12 ARG 79 HB3 0.19 -0.02 0.14 -0.04 1.80 2.07 2c7hA12 ARG 79 HG2 0.09 0.03 -0.15 -0.04 1.67 1.61 2c7hA12 ARG 79 HG3 0.15 0.08 0.01 -0.04 1.67 1.86 2c7hA12 ARG 79 HD2 0.09 -0.02 -0.06 -0.04 3.22 3.18 2c7hA12 ARG 79 HD3 0.20 -0.01 -0.05 -0.04 3.22 3.32 2c7hA12 ILE 80 H 0.03 0.62 0.28 -0.55 8.25 8.62 2c7hA12 ILE 80 HA 0.02 0.21 0.90 -0.75 4.18 4.57 2c7hA12 ILE 80 HB 0.01 0.08 0.04 -0.04 1.89 1.98 2c7hA12 ILE 80 HG12 0.00 -0.01 -0.19 -0.04 1.49 1.25 2c7hA12 ILE 80 HG13 0.00 -0.06 -0.33 -0.04 1.21 0.78 2c7hA12 ILE 80 HG23 0.00 -0.01 -0.26 -0.04 0.93 0.62 2c7hA12 ILE 80 HD13 0.01 -0.01 -0.33 -0.04 0.88 0.51 2c7hA12 PRO 81 HA 0.02 0.11 0.64 -0.51 4.44 4.69 2c7hA12 PRO 81 HB2 0.01 -0.01 -0.03 -0.04 2.28 2.21 2c7hA12 PRO 81 HB3 0.01 0.06 0.10 -0.04 2.02 2.15 2c7hA12 PRO 81 HG2 0.01 0.04 0.05 -0.04 2.03 2.09 2c7hA12 PRO 81 HG3 0.01 0.06 0.06 -0.04 2.03 2.12 2c7hA12 PRO 81 HD2 0.01 0.09 0.21 -0.04 3.68 3.95 2c7hA12 PRO 81 HD3 0.02 0.16 0.16 -0.04 3.65 3.94 2c7hA12 ILE 82 H 0.01 0.36 0.18 -0.55 8.25 8.26 2c7hA12 ILE 82 HA 0.01 0.15 0.60 -0.75 4.18 4.18 2c7hA12 ILE 82 HB 0.00 -0.02 -0.06 -0.04 1.89 1.77 2c7hA12 ILE 82 HG12 0.01 0.26 -0.35 -0.04 1.49 1.36 2c7hA12 ILE 82 HG13 0.01 -0.18 -0.15 -0.04 1.21 0.84 2c7hA12 ILE 82 HG23 0.01 -0.00 -0.30 -0.04 0.93 0.59 2c7hA12 ILE 82 HD13 0.01 0.08 -0.31 -0.04 0.88 0.62 2c7hA12 GLY 83 H 0.01 0.08 -0.19 -0.55 8.43 7.78 2c7hA12 GLY 83 HA2 0.00 0.21 0.61 -0.51 4.01 4.32 2c7hA12 GLY 83 HA3 0.00 0.05 0.23 -0.51 4.01 3.78 2c7hA12 GLY 84 H 0.00 0.17 -0.28 -0.55 8.43 7.79 2c7hA12 GLY 84 HA2 0.00 0.06 0.45 -0.51 4.01 4.02 2c7hA12 GLY 84 HA3 0.00 0.07 0.30 -0.51 4.01 3.87 2c7hA12 VAL 85 H 0.00 0.28 0.28 -0.55 8.24 8.25 2c7hA12 VAL 85 HA 0.00 0.09 0.75 -0.75 4.13 4.22 2c7hA12 VAL 85 HB 0.00 -0.01 0.10 -0.04 2.12 2.17 2c7hA12 VAL 85 HG13 0.00 0.01 0.17 -0.04 0.97 1.11 2c7hA12 VAL 85 HG23 0.00 -0.01 -0.04 -0.04 0.95 0.86 2c7hA12 LYS 86 H 0.00 0.32 0.06 -0.55 8.42 8.24 2c7hA12 LYS 86 HA 0.00 0.25 0.61 -0.75 4.32 4.43 2c7hA12 LYS 86 HB2 0.00 0.02 -0.04 -0.04 1.87 1.81 2c7hA12 LYS 86 HB3 0.00 -0.00 0.00 -0.04 1.79 1.75 2c7hA12 LYS 86 HG2 0.00 0.09 -0.21 -0.04 1.46 1.30 2c7hA12 LYS 86 HG3 0.00 -0.07 -0.88 -0.04 1.46 0.47 2c7hA12 LYS 86 HD2 0.00 0.01 -0.05 -0.04 1.69 1.61 2c7hA12 LYS 86 HD3 0.00 0.00 -0.10 -0.04 1.68 1.54 2c7hA12 LYS 86 HE2 0.00 0.00 -0.02 -0.04 2.99 2.93 2c7hA12 LYS 86 HE3 0.00 -0.02 -0.03 -0.04 2.99 2.90