============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. HIS 18 0.900 12.915 -0.501 -14.037 -99.200 -91.000 TYR 21 0.840 15.577 -4.994 -10.036 -99.200 -91.000 HIS 29 0.900 -1.578 -5.554 -8.053 -99.200 -91.000 HIS 32 0.900 -13.532 -1.236 0.906 -99.200 -91.000 HIS 41 0.900 -1.719 6.933 9.922 -99.200 -91.000 TYR 45 0.840 -8.130 -3.972 4.058 -99.200 -91.000 TYR 49 0.840 -3.949 -13.814 -7.150 -99.200 -91.000 PHE 61 1.000 2.331 -3.893 -0.158 -99.200 -91.000 PHE 68 1.000 4.814 0.224 -1.509 -99.200 -91.000 HIS 74 0.900 7.371 13.336 -7.719 -99.200 -91.000 TYR 77 0.840 8.509 20.666 2.755 -99.200 -91.000 HIS 85 0.900 -0.752 0.830 9.325 -99.200 -91.000 PHE 86 1.000 2.336 -4.080 7.974 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pa4A3 LYS 6 H -0.00 -0.05 0.12 -0.55 8.42 7.94 1pa4A3 LYS 6 HA -0.00 0.02 0.12 -0.75 4.32 3.70 1pa4A3 LYS 6 HB2 -0.00 0.03 0.05 -0.04 1.87 1.90 1pa4A3 LYS 6 HB3 -0.00 -0.06 0.05 -0.04 1.79 1.73 1pa4A3 LYS 6 HG2 -0.01 -0.03 0.02 -0.04 1.46 1.40 1pa4A3 LYS 6 HG3 -0.01 0.03 -0.00 -0.04 1.46 1.44 1pa4A3 LYS 6 HD2 -0.01 0.04 -0.02 -0.04 1.69 1.65 1pa4A3 LYS 6 HD3 -0.00 0.01 -0.00 -0.04 1.68 1.64 1pa4A3 LYS 6 HE2 -0.01 -0.02 -0.03 -0.04 2.99 2.90 1pa4A3 LYS 6 HE3 -0.00 0.03 -0.03 -0.04 2.99 2.95 1pa4A3 GLU 7 H -0.00 0.18 0.09 -0.55 8.60 8.32 1pa4A3 GLU 7 HA -0.01 0.06 0.33 -0.75 4.29 3.91 1pa4A3 GLU 7 HB2 -0.01 0.03 -0.13 -0.04 2.09 1.94 1pa4A3 GLU 7 HB3 -0.02 -0.17 0.17 -0.04 1.99 1.94 1pa4A3 GLU 7 HG2 -0.02 0.06 0.03 -0.04 2.34 2.37 1pa4A3 GLU 7 HG3 -0.01 -0.00 0.09 -0.04 2.34 2.37 1pa4A3 ARG 8 H -0.01 -0.07 -0.60 -0.55 8.46 7.22 1pa4A3 ARG 8 HA -0.01 0.07 0.23 -0.75 4.34 3.88 1pa4A3 ARG 8 HB2 -0.01 -0.02 0.09 -0.04 1.90 1.92 1pa4A3 ARG 8 HB3 -0.01 0.04 0.17 -0.04 1.80 1.96 1pa4A3 ARG 8 HG2 -0.01 0.05 -0.01 -0.04 1.67 1.66 1pa4A3 ARG 8 HG3 -0.01 -0.14 -0.29 -0.04 1.67 1.19 1pa4A3 ARG 8 HD2 -0.02 0.01 -0.03 -0.04 3.22 3.13 1pa4A3 ARG 8 HD3 -0.01 0.04 0.00 -0.04 3.22 3.21 1pa4A3 LEU 9 H -0.01 0.12 0.19 -0.55 8.37 8.13 1pa4A3 LEU 9 HA -0.01 0.06 0.39 -0.75 4.35 4.04 1pa4A3 LEU 9 HB2 -0.00 0.05 0.09 -0.04 1.64 1.74 1pa4A3 LEU 9 HB3 -0.00 -0.00 0.17 -0.04 1.64 1.77 1pa4A3 LEU 9 HG -0.01 0.06 -0.28 -0.04 1.64 1.37 1pa4A3 LEU 9 HD13 0.00 0.02 -0.01 -0.04 0.93 0.90 1pa4A3 LEU 9 HD23 -0.01 -0.02 0.08 -0.04 0.89 0.89 1pa4A3 GLU 10 H -0.02 0.04 -0.10 -0.55 8.60 7.97 1pa4A3 GLU 10 HA -0.03 -0.03 0.33 -0.75 4.29 3.80 1pa4A3 GLU 10 HB2 -0.04 -0.07 0.15 -0.04 2.09 2.09 1pa4A3 GLU 10 HB3 -0.04 0.01 0.13 -0.04 1.99 2.06 1pa4A3 GLU 10 HG2 -0.11 0.10 0.08 -0.04 2.34 2.38 1pa4A3 GLU 10 HG3 -0.06 -0.06 0.06 -0.04 2.34 2.24 1pa4A3 ASN 11 H -0.02 0.66 -0.17 -0.55 8.53 8.46 1pa4A3 ASN 11 HA -0.01 -0.05 0.30 -0.75 4.76 4.24 1pa4A3 ASN 11 HB2 -0.01 -0.10 -0.47 -0.04 2.88 2.26 1pa4A3 ASN 11 HB3 -0.01 0.15 -0.07 -0.04 2.79 2.81 1pa4A3 ASN 11 HD21 -0.01 -0.02 -0.13 -0.04 7.03 6.84 1pa4A3 ASN 11 HD22 -0.01 0.04 -0.09 -0.04 7.74 7.64 1pa4A3 ASP 12 H -0.01 0.47 -0.12 -0.55 8.40 8.19 1pa4A3 ASP 12 HA -0.01 -0.03 0.26 -0.75 4.63 4.09 1pa4A3 ASP 12 HB2 -0.01 0.01 0.15 -0.04 2.71 2.82 1pa4A3 ASP 12 HB3 -0.00 0.02 0.01 -0.04 2.70 2.69 1pa4A3 ILE 13 H -0.01 0.71 -0.33 -0.55 8.25 8.07 1pa4A3 ILE 13 HA -0.00 0.00 0.43 -0.75 4.18 3.85 1pa4A3 ILE 13 HB -0.01 0.21 0.15 -0.04 1.89 2.21 1pa4A3 ILE 13 HG12 0.01 -0.03 -0.01 -0.04 1.49 1.41 1pa4A3 ILE 13 HG13 0.00 -0.03 -0.03 -0.04 1.21 1.11 1pa4A3 ILE 13 HG23 0.00 -0.04 -0.08 -0.04 0.93 0.77 1pa4A3 ILE 13 HD13 -0.00 -0.01 -0.23 -0.04 0.88 0.60 1pa4A3 ILE 14 H -0.01 0.57 0.10 -0.55 8.25 8.36 1pa4A3 ILE 14 HA -0.01 -0.12 0.39 -0.75 4.18 3.69 1pa4A3 ILE 14 HB -0.01 0.12 0.24 -0.04 1.89 2.20 1pa4A3 ILE 14 HG12 0.01 0.04 -0.17 -0.04 1.49 1.32 1pa4A3 ILE 14 HG13 0.02 -0.20 -0.02 -0.04 1.21 0.97 1pa4A3 ILE 14 HG23 -0.02 -0.01 -0.15 -0.04 0.93 0.72 1pa4A3 ILE 14 HD13 -0.01 -0.04 -0.12 -0.04 0.88 0.67 1pa4A3 ARG 15 H -0.03 0.73 -0.07 -0.55 8.46 8.54 1pa4A3 ARG 15 HA -0.07 -0.02 0.31 -0.75 4.34 3.82 1pa4A3 ARG 15 HB2 -0.03 -0.04 -0.01 -0.04 1.90 1.78 1pa4A3 ARG 15 HB3 -0.02 0.12 -0.06 -0.04 1.80 1.80 1pa4A3 ARG 15 HG2 -0.02 0.01 -0.05 -0.04 1.67 1.56 1pa4A3 ARG 15 HG3 -0.04 -0.04 0.07 -0.04 1.67 1.62 1pa4A3 ARG 15 HD2 -0.02 -0.01 -0.02 -0.04 3.22 3.13 1pa4A3 ARG 15 HD3 -0.02 -0.01 -0.06 -0.04 3.22 3.09 1pa4A3 LEU 16 H -0.02 0.30 -1.01 -0.55 8.37 7.09 1pa4A3 LEU 16 HA -0.01 0.02 0.48 -0.75 4.35 4.08 1pa4A3 LEU 16 HB2 -0.01 0.16 0.37 -0.04 1.64 2.12 1pa4A3 LEU 16 HB3 -0.01 -0.08 0.25 -0.04 1.64 1.75 1pa4A3 LEU 16 HG -0.00 -0.05 -0.04 -0.04 1.64 1.51 1pa4A3 LEU 16 HD13 -0.00 -0.01 -0.03 -0.04 0.93 0.85 1pa4A3 LEU 16 HD23 0.01 -0.02 -0.04 -0.04 0.89 0.80 1pa4A3 ILE 17 H -0.05 0.47 0.15 -0.55 8.25 8.27 1pa4A3 ILE 17 HA -0.01 0.02 0.36 -0.75 4.18 3.79 1pa4A3 ILE 17 HB -0.14 0.12 0.17 -0.04 1.89 1.99 1pa4A3 ILE 17 HG12 -0.11 0.07 0.07 -0.04 1.49 1.47 1pa4A3 ILE 17 HG13 -0.42 -0.05 0.03 -0.04 1.21 0.73 1pa4A3 ILE 17 HG23 -0.45 -0.03 -0.11 -0.04 0.93 0.30 1pa4A3 ILE 17 HD13 -0.06 -0.01 0.07 -0.04 0.88 0.83 1pa4A3 ASN 18 H -0.05 0.37 -0.61 -0.55 8.53 7.69 1pa4A3 ASN 18 HA -0.01 -0.03 0.32 -0.75 4.76 4.29 1pa4A3 ASN 18 HB2 -0.07 0.18 0.10 -0.04 2.88 3.04 1pa4A3 ASN 18 HB3 -0.12 -0.01 -0.07 -0.04 2.79 2.56 1pa4A3 ASN 18 HD21 -0.30 0.02 -0.08 -0.04 7.03 6.64 1pa4A3 ASN 18 HD22 -0.38 -0.03 -0.12 -0.04 7.74 7.17 1pa4A3 ARG 19 H -0.02 0.72 -0.00 -0.55 8.46 8.61 1pa4A3 ARG 19 HA 0.00 -0.03 0.32 -0.75 4.34 3.88 1pa4A3 ARG 19 HB2 -0.01 0.22 0.30 -0.04 1.90 2.36 1pa4A3 ARG 19 HB3 -0.00 -0.05 -0.03 -0.04 1.80 1.67 1pa4A3 ARG 19 HG2 -0.01 -0.01 0.09 -0.04 1.67 1.69 1pa4A3 ARG 19 HG3 -0.01 -0.03 0.04 -0.04 1.67 1.63 1pa4A3 ARG 19 HD2 0.00 -0.02 0.12 -0.04 3.22 3.29 1pa4A3 ARG 19 HD3 -0.00 -0.03 0.04 -0.04 3.22 3.18 1pa4A3 THR 20 H 0.03 0.31 -0.62 -0.55 8.28 7.45 1pa4A3 THR 20 HA 0.04 0.09 0.50 -0.75 4.39 4.27 1pa4A3 THR 20 HB 0.07 0.08 0.05 -0.04 4.32 4.47 1pa4A3 THR 20 HG23 0.17 -0.03 -0.18 -0.04 1.22 1.13 1pa4A3 VAL 21 H 0.09 0.74 0.12 -0.55 8.24 8.65 1pa4A3 VAL 21 HA 0.07 -0.25 0.33 -0.75 4.13 3.53 1pa4A3 VAL 21 HB 0.07 0.21 0.10 -0.04 2.12 2.47 1pa4A3 VAL 21 HG13 0.07 -0.05 -0.09 -0.04 0.97 0.87 1pa4A3 VAL 21 HG23 0.16 -0.05 -0.04 -0.04 0.95 0.98 1pa4A3 ILE 22 H 0.05 0.27 -1.27 -0.55 8.25 6.75 1pa4A3 ILE 22 HA 0.04 -0.04 0.28 -0.75 4.18 3.72 1pa4A3 ILE 22 HB 0.06 0.18 0.20 -0.04 1.89 2.29 1pa4A3 ILE 22 HG12 0.03 0.23 -0.05 -0.04 1.49 1.66 1pa4A3 ILE 22 HG13 0.03 -0.03 0.08 -0.04 1.21 1.25 1pa4A3 ILE 22 HG23 0.09 -0.01 -0.03 -0.04 0.93 0.94 1pa4A3 ILE 22 HD13 0.03 -0.03 -0.05 -0.04 0.88 0.79 1pa4A3 HIS 23 H 0.14 0.22 0.05 -0.55 8.41 8.28 1pa4A3 HIS 23 HA 0.07 0.13 0.73 -0.75 4.63 4.81 1pa4A3 HIS 23 HB2 0.03 -0.02 0.12 -0.04 3.26 3.35 1pa4A3 HIS 23 HB3 0.03 0.02 0.22 -0.04 3.20 3.43 1pa4A3 HIS 23 HD2 0.03 -0.01 -0.03 -0.04 6.97 6.92 1pa4A3 HIS 23 HE1 0.10 -0.01 0.01 -0.04 7.75 7.81 1pa4A3 GLU 24 H 0.04 0.33 -0.89 -0.55 8.60 7.54 1pa4A3 GLU 24 HA 0.05 0.21 0.90 -0.75 4.29 4.69 1pa4A3 GLU 24 HB2 0.04 0.22 -0.51 -0.04 2.09 1.81 1pa4A3 GLU 24 HB3 -0.00 -0.11 -0.18 -0.04 1.99 1.66 1pa4A3 GLU 24 HG2 0.03 -0.07 -0.08 -0.04 2.34 2.17 1pa4A3 GLU 24 HG3 0.04 0.08 0.00 -0.04 2.34 2.42 1pa4A3 ILE 25 H 0.01 0.23 -0.01 -0.55 8.25 7.93 1pa4A3 ILE 25 HA -0.05 0.14 0.48 -0.75 4.18 3.99 1pa4A3 ILE 25 HB -0.00 0.07 0.25 -0.04 1.89 2.17 1pa4A3 ILE 25 HG12 -0.02 -0.02 -0.02 -0.04 1.49 1.39 1pa4A3 ILE 25 HG13 0.07 -0.02 0.04 -0.04 1.21 1.27 1pa4A3 ILE 25 HG23 -0.07 -0.04 -0.01 -0.04 0.93 0.77 1pa4A3 ILE 25 HD13 -0.46 0.01 -0.04 -0.04 0.88 0.35 1pa4A3 TYR 26 H 0.11 0.73 -0.06 -0.55 8.29 8.52 1pa4A3 TYR 26 HA -0.11 0.01 0.30 -0.75 4.56 4.01 1pa4A3 TYR 26 HB2 -0.08 0.14 0.15 -0.04 3.06 3.23 1pa4A3 TYR 26 HB3 -0.06 -0.02 0.20 -0.04 2.98 3.05 1pa4A3 TYR 26 HD2 -0.13 0.01 -0.04 -0.04 7.15 6.94 1pa4A3 TYR 26 HE2 -0.11 -0.00 -0.02 -0.04 6.85 6.68 1pa4A3 ASN 27 H -0.19 0.06 0.37 -0.55 8.53 8.22 1pa4A3 ASN 27 HA -0.13 0.04 0.32 -0.75 4.76 4.23 1pa4A3 ASN 27 HB2 -0.02 0.06 -0.45 -0.04 2.88 2.42 1pa4A3 ASN 27 HB3 -0.03 -0.17 -0.00 -0.04 2.79 2.55 1pa4A3 ASN 27 HD21 -0.01 -0.01 0.06 -0.04 7.03 7.02 1pa4A3 ASN 27 HD22 -0.05 -0.04 0.12 -0.04 7.74 7.73 1pa4A3 GLU 28 H -0.08 0.44 0.32 -0.55 8.60 8.74 1pa4A3 GLU 28 HA -0.02 0.08 0.35 -0.75 4.29 3.94 1pa4A3 GLU 28 HB2 -0.03 0.02 0.16 -0.04 2.09 2.19 1pa4A3 GLU 28 HB3 -0.08 0.00 -0.01 -0.04 1.99 1.87 1pa4A3 GLU 28 HG2 -0.09 -0.04 -0.43 -0.04 2.34 1.74 1pa4A3 GLU 28 HG3 -0.05 0.10 0.10 -0.04 2.34 2.45 1pa4A3 THR 29 H -0.02 0.10 -0.40 -0.55 8.28 7.41 1pa4A3 THR 29 HA -0.01 0.24 0.58 -0.75 4.39 4.44 1pa4A3 THR 29 HB -0.00 -0.01 0.04 -0.04 4.32 4.30 1pa4A3 THR 29 HG23 0.04 -0.01 -0.31 -0.04 1.22 0.90 1pa4A3 VAL 30 H 0.03 0.21 0.06 -0.55 8.24 7.99 1pa4A3 VAL 30 HA 0.21 -0.02 0.38 -0.75 4.13 3.95 1pa4A3 VAL 30 HB -0.04 -0.03 0.09 -0.04 2.12 2.10 1pa4A3 VAL 30 HG13 -0.00 0.03 0.03 -0.04 0.97 0.99 1pa4A3 VAL 30 HG23 0.00 0.02 -0.14 -0.04 0.95 0.79 1pa4A3 LYS 31 H 0.05 -0.02 -1.20 -0.55 8.42 6.69 1pa4A3 LYS 31 HA 0.31 0.05 0.22 -0.75 4.32 4.15 1pa4A3 LYS 31 HB2 0.07 -0.05 -0.07 -0.04 1.87 1.78 1pa4A3 LYS 31 HB3 0.04 0.21 -0.17 -0.04 1.79 1.82 1pa4A3 LYS 31 HG2 0.08 0.04 -0.04 -0.04 1.46 1.50 1pa4A3 LYS 31 HG3 0.25 0.01 0.09 -0.04 1.46 1.76 1pa4A3 LYS 31 HD2 0.06 0.02 -0.14 -0.04 1.69 1.59 1pa4A3 LYS 31 HD3 0.05 0.01 -0.04 -0.04 1.68 1.65 1pa4A3 LYS 31 HE2 0.05 -0.00 -0.07 -0.04 2.99 2.92 1pa4A3 LYS 31 HE3 0.10 -0.01 -0.05 -0.04 2.99 2.99 1pa4A3 THR 32 H -0.04 0.24 -0.70 -0.55 8.28 7.24 1pa4A3 THR 32 HA -0.22 0.18 0.75 -0.75 4.39 4.35 1pa4A3 THR 32 HB -0.10 0.09 0.03 -0.04 4.32 4.30 1pa4A3 THR 32 HG23 -0.03 -0.03 -0.10 -0.04 1.22 1.01 1pa4A3 GLY 33 H -0.01 -0.03 -0.12 -0.55 8.43 7.72 1pa4A3 GLY 33 HA2 0.06 -0.13 0.06 -0.51 4.01 3.49 1pa4A3 GLY 33 HA3 0.16 -0.23 0.28 -0.51 4.01 3.71 1pa4A3 HIS 34 H 0.33 -0.16 0.03 -0.55 8.41 8.06 1pa4A3 HIS 34 HA 0.11 -0.16 0.35 -0.75 4.63 4.18 1pa4A3 HIS 34 HB2 0.09 0.36 0.47 -0.04 3.26 4.15 1pa4A3 HIS 34 HB3 0.06 -0.07 0.01 -0.04 3.20 3.17 1pa4A3 HIS 34 HD2 0.11 -0.12 -0.22 -0.04 6.97 6.70 1pa4A3 HIS 34 HE1 0.06 -0.02 -0.01 -0.04 7.75 7.74 1pa4A3 VAL 35 H 0.16 0.05 0.10 -0.55 8.24 8.00 1pa4A3 VAL 35 HA 0.11 -0.12 0.27 -0.75 4.13 3.64 1pa4A3 VAL 35 HB 0.06 0.19 0.01 -0.04 2.12 2.34 1pa4A3 VAL 35 HG13 0.04 0.01 0.09 -0.04 0.97 1.07 1pa4A3 VAL 35 HG23 0.12 -0.02 0.12 -0.04 0.95 1.13 1pa4A3 THR 36 H 0.00 -0.09 0.14 -0.55 8.28 7.79 1pa4A3 THR 36 HA 0.02 0.30 0.84 -0.75 4.39 4.79 1pa4A3 THR 36 HB -0.02 0.04 0.12 -0.04 4.32 4.43 1pa4A3 THR 36 HG23 0.02 0.02 -0.11 -0.04 1.22 1.11 1pa4A3 HIS 37 H -0.05 -0.24 0.01 -0.55 8.41 7.59 1pa4A3 HIS 37 HA -0.12 0.24 0.74 -0.75 4.63 4.74 1pa4A3 HIS 37 HB2 -0.31 -0.02 -0.21 -0.04 3.26 2.67 1pa4A3 HIS 37 HB3 -0.48 -0.11 0.02 -0.04 3.20 2.58 1pa4A3 HIS 37 HD2 -0.09 0.09 0.14 -0.04 6.97 7.07 1pa4A3 HIS 37 HE1 -0.06 0.00 -0.02 -0.04 7.75 7.62 1pa4A3 VAL 38 H -0.24 -0.07 0.13 -0.55 8.24 7.51 1pa4A3 VAL 38 HA 0.05 0.17 0.50 -0.75 4.13 4.10 1pa4A3 VAL 38 HB -0.03 -0.04 -0.57 -0.04 2.12 1.44 1pa4A3 VAL 38 HG13 -0.05 0.06 -0.05 -0.04 0.97 0.90 1pa4A3 VAL 38 HG23 0.04 -0.00 -0.13 -0.04 0.95 0.82 1pa4A3 LYS 39 H 0.11 0.52 0.19 -0.55 8.42 8.69 1pa4A3 LYS 39 HA -0.04 0.21 0.90 -0.75 4.32 4.63 1pa4A3 LYS 39 HB2 0.19 -0.08 0.10 -0.04 1.87 2.04 1pa4A3 LYS 39 HB3 0.06 -0.01 0.13 -0.04 1.79 1.93 1pa4A3 LYS 39 HG2 0.00 0.04 -0.01 -0.04 1.46 1.45 1pa4A3 LYS 39 HG3 0.09 -0.04 -0.02 -0.04 1.46 1.44 1pa4A3 LYS 39 HD2 0.02 -0.03 -0.02 -0.04 1.69 1.62 1pa4A3 LYS 39 HD3 0.02 0.03 -0.08 -0.04 1.68 1.60 1pa4A3 LYS 39 HE2 -0.01 0.21 0.02 -0.04 2.99 3.17 1pa4A3 LYS 39 HE3 -0.04 -0.06 0.10 -0.04 2.99 2.95 1pa4A3 LEU 40 H -0.03 0.21 0.07 -0.55 8.37 8.07 1pa4A3 LEU 40 HA 0.03 0.09 0.51 -0.75 4.35 4.23 1pa4A3 LEU 40 HB2 -0.02 0.01 0.08 -0.04 1.64 1.66 1pa4A3 LEU 40 HB3 0.00 0.01 -0.10 -0.04 1.64 1.51 1pa4A3 LEU 40 HG -0.01 0.01 -0.03 -0.04 1.64 1.58 1pa4A3 LEU 40 HD13 0.02 0.01 -0.09 -0.04 0.93 0.82 1pa4A3 LEU 40 HD23 -0.00 -0.04 -0.16 -0.04 0.89 0.65 1pa4A3 SER 41 H 0.05 0.24 0.13 -0.55 8.46 8.33 1pa4A3 SER 41 HA 0.02 0.11 0.65 -0.75 4.49 4.51 1pa4A3 SER 41 HB2 0.13 0.12 0.02 -0.04 3.95 4.18 1pa4A3 SER 41 HB3 0.03 -0.05 -0.01 -0.04 3.93 3.86 1pa4A3 ASP 42 H 0.01 0.23 0.05 -0.55 8.40 8.14 1pa4A3 ASP 42 HA 0.01 0.09 0.41 -0.75 4.63 4.39 1pa4A3 ASP 42 HB2 0.06 0.01 -0.33 -0.04 2.71 2.40 1pa4A3 ASP 42 HB3 0.05 -0.21 0.43 -0.04 2.70 2.93 1pa4A3 ASP 43 H 0.04 0.24 0.05 -0.55 8.40 8.19 1pa4A3 ASP 43 HA 0.02 0.11 0.41 -0.75 4.63 4.41 1pa4A3 ASP 43 HB2 0.02 0.04 -0.00 -0.04 2.71 2.72 1pa4A3 ASP 43 HB3 0.02 0.18 -0.02 -0.04 2.70 2.84 1pa4A3 LEU 44 H 0.04 0.06 0.21 -0.55 8.37 8.13 1pa4A3 LEU 44 HA 0.04 0.11 0.46 -0.75 4.35 4.20 1pa4A3 LEU 44 HB2 0.03 0.00 0.17 -0.04 1.64 1.80 1pa4A3 LEU 44 HB3 0.03 0.11 -0.10 -0.04 1.64 1.64 1pa4A3 LEU 44 HG 0.03 -0.04 -0.07 -0.04 1.64 1.53 1pa4A3 LEU 44 HD13 0.04 0.04 0.01 -0.04 0.93 0.97 1pa4A3 LEU 44 HD23 0.03 0.01 -0.11 -0.04 0.89 0.77 1pa4A3 LEU 45 H 0.07 -0.08 0.23 -0.55 8.37 8.04 1pa4A3 LEU 45 HA 0.03 0.21 0.66 -0.75 4.35 4.51 1pa4A3 LEU 45 HB2 0.14 -0.08 0.18 -0.04 1.64 1.83 1pa4A3 LEU 45 HB3 0.13 0.07 -0.10 -0.04 1.64 1.70 1pa4A3 LEU 45 HG 0.05 -0.10 -0.04 -0.04 1.64 1.50 1pa4A3 LEU 45 HD13 0.05 -0.03 0.03 -0.04 0.93 0.94 1pa4A3 LEU 45 HD23 0.03 0.01 -0.20 -0.04 0.89 0.70 1pa4A3 HIS 46 H 0.19 0.26 0.16 -0.55 8.41 8.48 1pa4A3 HIS 46 HA 0.07 0.37 0.92 -0.75 4.63 5.23 1pa4A3 HIS 46 HB2 0.04 -0.06 0.11 -0.04 3.26 3.30 1pa4A3 HIS 46 HB3 0.06 -0.00 -0.06 -0.04 3.20 3.16 1pa4A3 HIS 46 HD2 0.03 -0.06 -0.19 -0.04 6.97 6.70 1pa4A3 HIS 46 HE1 0.07 -0.00 -0.06 -0.04 7.75 7.72 1pa4A3 VAL 47 H 0.08 0.30 0.15 -0.55 8.24 8.22 1pa4A3 VAL 47 HA 0.07 0.21 0.86 -0.75 4.13 4.52 1pa4A3 VAL 47 HB 0.06 -0.07 0.13 -0.04 2.12 2.20 1pa4A3 VAL 47 HG13 0.04 0.00 -0.20 -0.04 0.97 0.77 1pa4A3 VAL 47 HG23 0.04 0.06 -0.46 -0.04 0.95 0.55 1pa4A3 THR 48 H 0.07 0.80 0.04 -0.55 8.28 8.64 1pa4A3 THR 48 HA 0.04 0.17 0.52 -0.75 4.39 4.36 1pa4A3 THR 48 HB 0.11 -0.15 0.27 -0.04 4.32 4.50 1pa4A3 THR 48 HG23 -0.12 0.00 -0.14 -0.04 1.22 0.92 1pa4A3 VAL 49 H 0.11 0.98 0.36 -0.55 8.24 9.14 1pa4A3 VAL 49 HA 0.16 -0.05 0.77 -0.75 4.13 4.25 1pa4A3 VAL 49 HB 0.12 -0.12 0.04 -0.04 2.12 2.12 1pa4A3 VAL 49 HG13 0.07 0.01 -0.11 -0.04 0.97 0.90 1pa4A3 VAL 49 HG23 0.18 0.00 0.17 -0.04 0.95 1.26 1pa4A3 TYR 50 H 0.37 0.02 0.21 -0.55 8.29 8.34 1pa4A3 TYR 50 HA -0.03 0.10 0.24 -0.75 4.56 4.12 1pa4A3 TYR 50 HB2 0.02 -0.20 0.16 -0.04 3.06 3.00 1pa4A3 TYR 50 HB3 -0.00 0.10 -0.02 -0.04 2.98 3.02 1pa4A3 TYR 50 HD2 -0.00 0.09 -0.07 -0.04 7.15 7.12 1pa4A3 TYR 50 HE2 -0.00 0.06 -0.06 -0.04 6.85 6.81 1pa4A3 LEU 51 H 0.13 -0.07 -0.12 -0.55 8.37 7.76 1pa4A3 LEU 51 HA 0.12 -0.11 0.09 -0.75 4.35 3.70 1pa4A3 LEU 51 HB2 -0.11 0.11 0.33 -0.04 1.64 1.93 1pa4A3 LEU 51 HB3 -0.10 -0.10 0.01 -0.04 1.64 1.41 1pa4A3 LEU 51 HG -0.31 0.50 -0.54 -0.04 1.64 1.24 1pa4A3 LEU 51 HD13 -1.67 -0.03 -0.08 -0.04 0.93 -0.89 1pa4A3 LEU 51 HD23 -0.29 -0.09 -0.33 -0.04 0.89 0.14 1pa4A3 ASP 52 H 0.08 0.44 -0.74 -0.55 8.40 7.63 1pa4A3 ASP 52 HA 0.07 0.06 0.22 -0.75 4.63 4.22 1pa4A3 ASP 52 HB2 0.09 -0.26 -0.18 -0.04 2.71 2.31 1pa4A3 ASP 52 HB3 0.06 0.48 0.03 -0.04 2.70 3.24 1pa4A3 CYS 53 H 0.06 0.07 -0.26 -0.55 8.50 7.82 1pa4A3 CYS 53 HA 0.16 0.47 0.46 -0.75 4.58 4.91 1pa4A3 CYS 53 HB2 0.06 -0.21 -0.02 -0.04 2.97 2.76 1pa4A3 CYS 53 HB3 0.06 0.08 -0.17 -0.04 2.97 2.90 1pa4A3 TYR 54 H 0.21 0.60 0.02 -0.55 8.29 8.56 1pa4A3 TYR 54 HA 0.00 0.09 0.31 -0.75 4.56 4.21 1pa4A3 TYR 54 HB2 -0.01 -0.05 -0.30 -0.04 3.06 2.66 1pa4A3 TYR 54 HB3 -0.00 -0.02 0.17 -0.04 2.98 3.09 1pa4A3 TYR 54 HD2 -0.01 -0.03 0.03 -0.04 7.15 7.10 1pa4A3 TYR 54 HE2 -0.01 0.10 0.07 -0.04 6.85 6.96 1pa4A3 ASN 55 H 0.03 0.15 -0.21 -0.55 8.53 7.96 1pa4A3 ASN 55 HA 0.03 0.06 0.31 -0.75 4.76 4.40 1pa4A3 ASN 55 HB2 0.06 0.15 -0.31 -0.04 2.88 2.73 1pa4A3 ASN 55 HB3 0.04 -0.04 0.19 -0.04 2.79 2.93 1pa4A3 ASN 55 HD21 0.00 -0.09 -0.09 -0.04 7.03 6.81 1pa4A3 ASN 55 HD22 -0.00 0.05 -0.01 -0.04 7.74 7.74 1pa4A3 ARG 56 H 0.06 0.29 0.40 -0.55 8.46 8.65 1pa4A3 ARG 56 HA 0.04 -0.03 0.33 -0.75 4.34 3.92 1pa4A3 ARG 56 HB2 0.02 -0.11 0.21 -0.04 1.90 1.98 1pa4A3 ARG 56 HB3 0.02 0.26 -0.14 -0.04 1.80 1.90 1pa4A3 ARG 56 HG2 0.02 0.04 -0.13 -0.04 1.67 1.56 1pa4A3 ARG 56 HG3 0.02 0.05 -0.20 -0.04 1.67 1.50 1pa4A3 ARG 56 HD2 0.01 0.04 0.02 -0.04 3.22 3.26 1pa4A3 ARG 56 HD3 0.01 -0.12 0.13 -0.04 3.22 3.20 1pa4A3 GLU 57 H 0.06 0.54 0.33 -0.55 8.60 8.98 1pa4A3 GLU 57 HA 0.02 0.17 0.68 -0.75 4.29 4.41 1pa4A3 GLU 57 HB2 0.02 0.05 0.09 -0.04 2.09 2.20 1pa4A3 GLU 57 HB3 0.01 0.03 0.16 -0.04 1.99 2.15 1pa4A3 GLU 57 HG2 0.04 -0.06 0.06 -0.04 2.34 2.33 1pa4A3 GLU 57 HG3 0.08 0.32 0.28 -0.04 2.34 2.98 1pa4A3 GLN 58 H 0.02 0.12 -0.04 -0.55 8.47 8.03 1pa4A3 GLN 58 HA -0.01 0.29 0.87 -0.75 4.36 4.76 1pa4A3 GLN 58 HB2 -0.05 0.06 -0.08 -0.04 2.15 2.04 1pa4A3 GLN 58 HB3 -0.02 -0.05 -0.01 -0.04 2.02 1.90 1pa4A3 GLN 58 HG2 -0.04 0.03 0.03 -0.04 2.40 2.37 1pa4A3 GLN 58 HG3 -0.02 0.01 0.12 -0.04 2.39 2.45 1pa4A3 GLN 58 HE21 -0.04 -0.02 0.01 -0.04 6.97 6.89 1pa4A3 GLN 58 HE22 -0.05 0.02 -0.02 -0.04 7.69 7.60 1pa4A3 ILE 59 H 0.02 0.11 -0.23 -0.55 8.25 7.60 1pa4A3 ILE 59 HA 0.02 -0.00 0.39 -0.75 4.18 3.84 1pa4A3 ILE 59 HB 0.02 0.01 0.16 -0.04 1.89 2.04 1pa4A3 ILE 59 HG12 -0.00 0.06 0.04 -0.04 1.49 1.54 1pa4A3 ILE 59 HG13 -0.01 -0.12 0.09 -0.04 1.21 1.12 1pa4A3 ILE 59 HG23 0.00 0.01 -0.12 -0.04 0.93 0.78 1pa4A3 ILE 59 HD13 0.02 0.08 0.05 -0.04 0.88 0.99 1pa4A3 ASP 60 H 0.01 0.23 -0.26 -0.55 8.40 7.83 1pa4A3 ASP 60 HA -0.01 0.04 0.24 -0.75 4.63 4.15 1pa4A3 ASP 60 HB2 -0.00 0.03 0.02 -0.04 2.71 2.72 1pa4A3 ASP 60 HB3 -0.00 0.06 -0.12 -0.04 2.70 2.60 1pa4A3 ARG 61 H 0.01 0.25 -0.66 -0.55 8.46 7.50 1pa4A3 ARG 61 HA 0.01 0.12 0.54 -0.75 4.34 4.25 1pa4A3 ARG 61 HB2 0.01 0.08 0.11 -0.04 1.90 2.06 1pa4A3 ARG 61 HB3 0.00 -0.01 0.02 -0.04 1.80 1.77 1pa4A3 ARG 61 HG2 -0.00 -0.14 -0.03 -0.04 1.67 1.45 1pa4A3 ARG 61 HG3 -0.01 0.04 0.05 -0.04 1.67 1.71 1pa4A3 ARG 61 HD2 -0.00 0.00 -0.03 -0.04 3.22 3.14 1pa4A3 ARG 61 HD3 -0.01 0.00 -0.05 -0.04 3.22 3.13 1pa4A3 VAL 62 H 0.05 0.57 0.12 -0.55 8.24 8.43 1pa4A3 VAL 62 HA 0.19 -0.04 0.35 -0.75 4.13 3.88 1pa4A3 VAL 62 HB 0.09 -0.08 0.17 -0.04 2.12 2.25 1pa4A3 VAL 62 HG13 0.38 -0.03 0.02 -0.04 0.97 1.30 1pa4A3 VAL 62 HG23 0.06 -0.02 -0.22 -0.04 0.95 0.73 1pa4A3 VAL 63 H 0.04 0.41 0.15 -0.55 8.24 8.29 1pa4A3 VAL 63 HA -0.03 -0.01 0.32 -0.75 4.13 3.66 1pa4A3 VAL 63 HB -0.05 0.06 -0.11 -0.04 2.12 1.98 1pa4A3 VAL 63 HG13 -0.26 0.01 -0.16 -0.04 0.97 0.52 1pa4A3 VAL 63 HG23 -0.05 -0.04 -0.02 -0.04 0.95 0.80 1pa4A3 GLY 64 H 0.01 0.32 -0.58 -0.55 8.43 7.64 1pa4A3 GLY 64 HA2 -0.05 -0.02 0.37 -0.51 4.01 3.81 1pa4A3 GLY 64 HA3 -0.01 0.24 0.32 -0.51 4.01 4.05 1pa4A3 ALA 65 H 0.08 0.49 -0.27 -0.55 8.40 8.15 1pa4A3 ALA 65 HA -0.01 0.06 0.60 -0.75 4.34 4.23 1pa4A3 ALA 65 HB3 0.02 -0.01 0.17 -0.04 1.41 1.55 1pa4A3 PHE 66 H 0.32 0.96 0.09 -0.55 8.34 9.15 1pa4A3 PHE 66 HA 0.17 -0.06 0.34 -0.75 4.62 4.32 1pa4A3 PHE 66 HB2 0.03 0.11 0.15 -0.04 3.15 3.39 1pa4A3 PHE 66 HB3 0.12 -0.01 -0.05 -0.04 3.06 3.08 1pa4A3 PHE 66 HD2 0.24 0.07 -0.14 -0.04 7.28 7.41 1pa4A3 PHE 66 HE2 0.00 -0.02 -0.00 -0.04 7.38 7.32 1pa4A3 PHE 66 HZ 0.05 -0.07 -0.01 -0.04 7.32 7.25 1pa4A3 ASN 67 H 0.03 0.35 -0.73 -0.55 8.53 7.64 1pa4A3 ASN 67 HA -0.02 0.03 0.41 -0.75 4.76 4.44 1pa4A3 ASN 67 HB2 -0.06 0.23 0.17 -0.04 2.88 3.18 1pa4A3 ASN 67 HB3 -0.04 -0.01 0.10 -0.04 2.79 2.79 1pa4A3 ASN 67 HD21 -0.03 0.01 -0.07 -0.04 7.03 6.90 1pa4A3 ASN 67 HD22 -0.03 -0.02 0.00 -0.04 7.74 7.65 1pa4A3 GLN 68 H -0.06 0.33 0.05 -0.55 8.47 8.25 1pa4A3 GLN 68 HA -0.07 0.08 0.49 -0.75 4.36 4.12 1pa4A3 GLN 68 HB2 -0.08 0.08 0.12 -0.04 2.15 2.23 1pa4A3 GLN 68 HB3 -0.07 -0.02 0.17 -0.04 2.02 2.07 1pa4A3 GLN 68 HG2 -0.04 -0.04 0.03 -0.04 2.40 2.31 1pa4A3 GLN 68 HG3 -0.04 0.08 0.12 -0.04 2.39 2.51 1pa4A3 GLN 68 HE21 -0.03 0.01 0.04 -0.04 6.97 6.96 1pa4A3 GLN 68 HE22 -0.02 -0.00 0.03 -0.04 7.69 7.65 1pa4A3 ALA 69 H -0.18 0.19 -0.99 -0.55 8.40 6.87 1pa4A3 ALA 69 HA -0.55 0.06 0.58 -0.75 4.34 3.68 1pa4A3 ALA 69 HB3 -1.22 0.07 0.03 -0.04 1.41 0.25 1pa4A3 LYS 70 H -0.11 0.57 -0.11 -0.55 8.42 8.22 1pa4A3 LYS 70 HA 0.15 -0.07 0.38 -0.75 4.32 4.03 1pa4A3 LYS 70 HB2 0.02 0.34 0.23 -0.04 1.87 2.41 1pa4A3 LYS 70 HB3 0.03 -0.02 0.03 -0.04 1.79 1.79 1pa4A3 LYS 70 HG2 0.18 -0.07 0.17 -0.04 1.46 1.70 1pa4A3 LYS 70 HG3 0.19 0.08 0.18 -0.04 1.46 1.86 1pa4A3 LYS 70 HD2 0.12 -0.03 0.09 -0.04 1.69 1.82 1pa4A3 LYS 70 HD3 0.06 0.02 0.08 -0.04 1.68 1.80 1pa4A3 LYS 70 HE2 0.04 -0.04 0.06 -0.04 2.99 3.02 1pa4A3 LYS 70 HE3 0.03 0.03 0.05 -0.04 2.99 3.06 1pa4A3 GLY 71 H -0.14 0.17 -1.02 -0.55 8.43 6.89 1pa4A3 GLY 71 HA2 -0.03 0.07 0.39 -0.51 4.01 3.93 1pa4A3 GLY 71 HA3 -0.07 0.09 0.24 -0.51 4.01 3.76 1pa4A3 VAL 72 H -0.21 0.19 0.09 -0.55 8.24 7.76 1pa4A3 VAL 72 HA -0.02 0.10 0.42 -0.75 4.13 3.87 1pa4A3 VAL 72 HB -0.02 -0.01 -0.03 -0.04 2.12 2.02 1pa4A3 VAL 72 HG13 -0.09 0.02 -0.01 -0.04 0.97 0.86 1pa4A3 VAL 72 HG23 -0.45 -0.00 0.08 -0.04 0.95 0.54 1pa4A3 PHE 73 H -0.25 0.68 -0.07 -0.55 8.34 8.15 1pa4A3 PHE 73 HA 0.00 0.03 0.39 -0.75 4.62 4.28 1pa4A3 PHE 73 HB2 0.02 0.01 0.01 -0.04 3.15 3.16 1pa4A3 PHE 73 HB3 0.04 -0.05 -0.01 -0.04 3.06 3.00 1pa4A3 PHE 73 HD2 0.02 0.03 -0.10 -0.04 7.28 7.19 1pa4A3 PHE 73 HE2 -0.44 0.00 -0.00 -0.04 7.38 6.89 1pa4A3 PHE 73 HZ -0.80 -0.05 -0.05 -0.04 7.32 6.38 1pa4A3 SER 74 H 0.15 0.62 -0.08 -0.55 8.46 8.59 1pa4A3 SER 74 HA 0.09 -0.13 0.39 -0.75 4.49 4.08 1pa4A3 SER 74 HB2 0.07 -0.04 0.25 -0.04 3.95 4.19 1pa4A3 SER 74 HB3 0.04 0.15 0.16 -0.04 3.93 4.24 1pa4A3 ARG 75 H 0.07 0.27 -0.81 -0.55 8.46 7.44 1pa4A3 ARG 75 HA 0.06 0.05 0.52 -0.75 4.34 4.21 1pa4A3 ARG 75 HB2 0.03 0.04 0.10 -0.04 1.90 2.03 1pa4A3 ARG 75 HB3 0.04 0.12 0.24 -0.04 1.80 2.16 1pa4A3 ARG 75 HG2 0.05 -0.02 -0.11 -0.04 1.67 1.55 1pa4A3 ARG 75 HG3 0.08 -0.07 0.05 -0.04 1.67 1.69 1pa4A3 ARG 75 HD2 0.03 -0.02 -0.03 -0.04 3.22 3.16 1pa4A3 ARG 75 HD3 0.05 -0.02 -0.02 -0.04 3.22 3.18 1pa4A3 VAL 76 H 0.10 0.47 -0.08 -0.55 8.24 8.19 1pa4A3 VAL 76 HA 0.04 0.04 0.41 -0.75 4.13 3.86 1pa4A3 VAL 76 HB 0.09 0.15 0.25 -0.04 2.12 2.57 1pa4A3 VAL 76 HG13 0.03 -0.02 -0.13 -0.04 0.97 0.81 1pa4A3 VAL 76 HG23 0.10 -0.04 0.01 -0.04 0.95 0.98 1pa4A3 LEU 77 H 0.08 0.28 -0.09 -0.55 8.37 8.09 1pa4A3 LEU 77 HA 0.07 0.05 0.47 -0.75 4.35 4.19 1pa4A3 LEU 77 HB2 0.05 0.05 0.03 -0.04 1.64 1.74 1pa4A3 LEU 77 HB3 0.05 0.00 0.11 -0.04 1.64 1.76 1pa4A3 LEU 77 HG 0.05 -0.05 0.02 -0.04 1.64 1.62 1pa4A3 LEU 77 HD13 0.07 0.02 0.03 -0.04 0.93 1.02 1pa4A3 LEU 77 HD23 0.04 0.03 0.05 -0.04 0.89 0.97 1pa4A3 ALA 78 H 0.08 0.22 -0.45 -0.55 8.40 7.70 1pa4A3 ALA 78 HA 0.07 0.11 0.37 -0.75 4.34 4.15 1pa4A3 ALA 78 HB3 0.07 0.06 0.15 -0.04 1.41 1.65 1pa4A3 HIS 79 H 0.18 0.50 -0.33 -0.55 8.41 8.22 1pa4A3 HIS 79 HA 0.03 -0.05 0.28 -0.75 4.63 4.13 1pa4A3 HIS 79 HB2 0.03 0.12 0.18 -0.04 3.26 3.55 1pa4A3 HIS 79 HB3 0.03 -0.02 0.01 -0.04 3.20 3.17 1pa4A3 HIS 79 HD2 0.02 -0.00 0.03 -0.04 6.97 6.97 1pa4A3 HIS 79 HE1 0.01 -0.05 0.00 -0.04 7.75 7.67 1pa4A3 ASN 80 H 0.10 0.31 -0.88 -0.55 8.53 7.51 1pa4A3 ASN 80 HA 0.01 0.10 0.89 -0.75 4.76 5.00 1pa4A3 ASN 80 HB2 0.07 0.05 0.22 -0.04 2.88 3.17 1pa4A3 ASN 80 HB3 0.05 -0.10 0.03 -0.04 2.79 2.73 1pa4A3 ASN 80 HD21 0.03 -0.00 0.01 -0.04 7.03 7.02 1pa4A3 ASN 80 HD22 0.05 -0.05 -0.04 -0.04 7.74 7.66 1pa4A3 LEU 81 H 0.07 0.21 0.17 -0.55 8.37 8.28 1pa4A3 LEU 81 HA 0.14 -0.03 0.46 -0.75 4.35 4.16 1pa4A3 LEU 81 HB2 0.05 0.10 0.05 -0.04 1.64 1.80 1pa4A3 LEU 81 HB3 0.03 -0.12 -0.06 -0.04 1.64 1.45 1pa4A3 LEU 81 HG 0.03 0.11 0.04 -0.04 1.64 1.77 1pa4A3 LEU 81 HD13 0.02 -0.05 0.05 -0.04 0.93 0.91 1pa4A3 LEU 81 HD23 0.05 -0.02 -0.01 -0.04 0.89 0.87 1pa4A3 TYR 82 H 0.15 0.01 0.13 -0.55 8.29 8.03 1pa4A3 TYR 82 HA 0.01 0.24 0.75 -0.75 4.56 4.80 1pa4A3 TYR 82 HB2 -0.00 -0.02 0.14 -0.04 3.06 3.14 1pa4A3 TYR 82 HB3 -0.01 0.21 -0.15 -0.04 2.98 2.99 1pa4A3 TYR 82 HD2 -0.00 0.01 0.07 -0.04 7.15 7.19 1pa4A3 TYR 82 HE2 -0.00 -0.02 -0.00 -0.04 6.85 6.78 1pa4A3 LEU 83 H -0.11 0.10 0.02 -0.55 8.37 7.83 1pa4A3 LEU 83 HA -0.32 0.24 0.93 -0.75 4.35 4.45 1pa4A3 LEU 83 HB2 -0.38 0.07 -0.02 -0.04 1.64 1.26 1pa4A3 LEU 83 HB3 -0.16 -0.02 -0.00 -0.04 1.64 1.42 1pa4A3 LEU 83 HG -0.12 -0.17 0.06 -0.04 1.64 1.36 1pa4A3 LEU 83 HD13 -0.10 0.02 -0.04 -0.04 0.93 0.77 1pa4A3 LEU 83 HD23 -0.05 -0.00 -0.67 -0.04 0.89 0.13 1pa4A3 ALA 84 H -0.10 0.13 0.09 -0.55 8.40 7.98 1pa4A3 ALA 84 HA -0.03 0.12 0.36 -0.75 4.34 4.04 1pa4A3 ALA 84 HB3 -0.03 0.01 0.14 -0.04 1.41 1.49 1pa4A3 LYS 85 H -0.02 0.09 -0.02 -0.55 8.42 7.91 1pa4A3 LYS 85 HA -0.00 0.25 0.60 -0.75 4.32 4.41 1pa4A3 LYS 85 HB2 0.01 -0.04 0.13 -0.04 1.87 1.93 1pa4A3 LYS 85 HB3 0.03 0.01 0.14 -0.04 1.79 1.94 1pa4A3 LYS 85 HG2 0.03 0.00 0.01 -0.04 1.46 1.46 1pa4A3 LYS 85 HG3 0.01 0.09 -0.03 -0.04 1.46 1.49 1pa4A3 LYS 85 HD2 0.00 0.03 -0.03 -0.04 1.69 1.65 1pa4A3 LYS 85 HD3 -0.00 -0.10 0.04 -0.04 1.68 1.58 1pa4A3 LYS 85 HE2 0.00 -0.01 0.01 -0.04 2.99 2.96 1pa4A3 LYS 85 HE3 0.02 0.00 0.01 -0.04 2.99 2.98 1pa4A3 ALA 86 H -0.02 0.76 -0.64 -0.55 8.40 7.96 1pa4A3 ALA 86 HA -0.01 0.07 0.62 -0.75 4.34 4.27 1pa4A3 ALA 86 HB3 -0.03 -0.01 -0.02 -0.04 1.41 1.30 1pa4A3 VAL 87 H 0.00 0.33 0.16 -0.55 8.24 8.18 1pa4A3 VAL 87 HA 0.01 0.17 0.70 -0.75 4.13 4.26 1pa4A3 VAL 87 HB 0.03 0.07 0.14 -0.04 2.12 2.32 1pa4A3 VAL 87 HG13 0.03 0.05 -0.50 -0.04 0.97 0.51 1pa4A3 VAL 87 HG23 0.04 -0.01 -0.05 -0.04 0.95 0.89 1pa4A3 GLN 88 H 0.00 0.17 0.08 -0.55 8.47 8.17 1pa4A3 GLN 88 HA 0.00 -0.03 0.42 -0.75 4.36 4.00 1pa4A3 GLN 88 HB2 -0.13 -0.07 0.04 -0.04 2.15 1.95 1pa4A3 GLN 88 HB3 -0.06 0.19 0.46 -0.04 2.02 2.56 1pa4A3 GLN 88 HG2 -0.13 0.07 -0.54 -0.04 2.40 1.77 1pa4A3 GLN 88 HG3 -0.44 -0.12 -0.13 -0.04 2.39 1.66 1pa4A3 GLN 88 HE21 0.01 -0.10 -0.29 -0.04 6.97 6.55 1pa4A3 GLN 88 HE22 0.03 -0.04 -0.13 -0.04 7.69 7.51 1pa4A3 ILE 89 H 0.08 0.11 0.14 -0.55 8.25 8.03 1pa4A3 ILE 89 HA 0.06 -0.00 0.66 -0.75 4.18 4.14 1pa4A3 ILE 89 HB 0.19 -0.04 0.12 -0.04 1.89 2.11 1pa4A3 ILE 89 HG12 0.04 0.01 -0.00 -0.04 1.49 1.50 1pa4A3 ILE 89 HG13 0.07 -0.02 -0.04 -0.04 1.21 1.18 1pa4A3 ILE 89 HG23 0.12 0.05 -0.09 -0.04 0.93 0.97 1pa4A3 ILE 89 HD13 -0.02 0.01 -0.04 -0.04 0.88 0.79 1pa4A3 HIS 90 H 0.15 0.29 0.35 -0.55 8.41 8.65 1pa4A3 HIS 90 HA 0.04 0.15 0.79 -0.75 4.63 4.85 1pa4A3 HIS 90 HB2 -0.01 -0.00 -0.03 -0.04 3.26 3.18 1pa4A3 HIS 90 HB3 0.00 -0.11 -0.18 -0.04 3.20 2.87 1pa4A3 HIS 90 HD2 0.15 -0.00 -0.06 -0.04 6.97 7.01 1pa4A3 HIS 90 HE1 -0.36 0.00 0.02 -0.04 7.75 7.37 1pa4A3 PHE 91 H 0.19 0.19 0.19 -0.55 8.34 8.36 1pa4A3 PHE 91 HA 0.03 0.18 0.92 -0.75 4.62 5.00 1pa4A3 PHE 91 HB2 -0.00 -0.01 0.04 -0.04 3.15 3.14 1pa4A3 PHE 91 HB3 0.16 0.06 0.06 -0.04 3.06 3.30 1pa4A3 PHE 91 HD2 0.01 0.03 -0.23 -0.04 7.28 7.05 1pa4A3 PHE 91 HE2 0.01 -0.01 -0.04 -0.04 7.38 7.30 1pa4A3 PHE 91 HZ 0.03 0.01 -0.01 -0.04 7.32 7.31 1pa4A3 VAL 92 H 0.01 0.76 0.37 -0.55 8.24 8.82 1pa4A3 VAL 92 HA -0.13 0.11 0.71 -0.75 4.13 4.07 1pa4A3 VAL 92 HB -0.30 0.02 -0.38 -0.04 2.12 1.42 1pa4A3 VAL 92 HG13 -0.54 -0.03 -0.03 -0.04 0.97 0.33 1pa4A3 VAL 92 HG23 -0.35 0.04 -0.30 -0.04 0.95 0.30 1pa4A3 LYS 93 H -0.19 -0.19 0.22 -0.55 8.42 7.71 1pa4A3 LYS 93 HA -0.08 0.38 1.01 -0.75 4.32 4.88 1pa4A3 LYS 93 HB2 -0.02 0.07 0.02 -0.04 1.87 1.90 1pa4A3 LYS 93 HB3 -0.02 0.07 0.05 -0.04 1.79 1.85 1pa4A3 LYS 93 HG2 0.08 0.05 -0.18 -0.04 1.46 1.37 1pa4A3 LYS 93 HG3 -0.02 -0.25 0.11 -0.04 1.46 1.26 1pa4A3 LYS 93 HD2 0.01 0.02 -0.06 -0.04 1.69 1.62 1pa4A3 LYS 93 HD3 0.01 0.03 -0.04 -0.04 1.68 1.64 1pa4A3 LYS 93 HE2 0.04 -0.01 -0.07 -0.04 2.99 2.90 1pa4A3 LYS 93 HE3 0.14 0.00 -0.08 -0.04 2.99 3.01 1pa4A3 ASP 94 H -0.14 -0.01 0.18 -0.55 8.40 7.88 1pa4A3 ASP 94 HA -0.14 0.12 0.43 -0.75 4.63 4.29 1pa4A3 ASP 94 HB2 -0.02 0.29 -0.13 -0.04 2.71 2.82 1pa4A3 ASP 94 HB3 -0.03 0.05 -0.04 -0.04 2.70 2.63 1pa4A3 LYS 95 H -0.24 0.07 0.18 -0.55 8.42 7.88 1pa4A3 LYS 95 HA -0.07 0.18 0.50 -0.75 4.32 4.17 1pa4A3 LYS 95 HB2 -0.21 -0.08 0.17 -0.04 1.87 1.70 1pa4A3 LYS 95 HB3 -0.13 0.12 0.02 -0.04 1.79 1.76 1pa4A3 LYS 95 HG2 -0.07 -0.01 0.08 -0.04 1.46 1.41 1pa4A3 LYS 95 HG3 -0.14 0.03 0.09 -0.04 1.46 1.40 1pa4A3 LYS 95 HD2 -0.10 0.04 0.03 -0.04 1.69 1.62 1pa4A3 LYS 95 HD3 -0.06 0.03 0.07 -0.04 1.68 1.67 1pa4A3 LYS 95 HE2 -0.02 -0.03 0.02 -0.04 2.99 2.92 1pa4A3 LYS 95 HE3 -0.03 0.04 0.02 -0.04 2.99 2.98 1pa4A3 ALA 96 H -0.12 -0.03 -0.33 -0.55 8.40 7.37 1pa4A3 ALA 96 HA -0.03 0.21 0.48 -0.75 4.34 4.25 1pa4A3 ALA 96 HB3 0.04 0.01 0.01 -0.04 1.41 1.43 1pa4A3 ILE 97 H -0.04 0.29 -0.90 -0.55 8.25 7.05 1pa4A3 ILE 97 HA -0.01 0.07 0.30 -0.75 4.18 3.79 1pa4A3 ILE 97 HB -0.01 0.07 -0.04 -0.04 1.89 1.87 1pa4A3 ILE 97 HG12 -0.00 0.06 0.09 -0.04 1.49 1.60 1pa4A3 ILE 97 HG13 -0.00 -0.11 0.22 -0.04 1.21 1.28 1pa4A3 ILE 97 HG23 -0.00 0.02 -0.14 -0.04 0.93 0.76 1pa4A3 ILE 97 HD13 -0.01 -0.02 0.04 -0.04 0.88 0.86 1pa4A3 ASP 98 H 0.01 -0.01 -0.31 -0.55 8.40 7.54 1pa4A3 ASP 98 HA 0.02 0.24 0.47 -0.75 4.63 4.60 1pa4A3 ASP 98 HB2 0.09 -0.10 0.08 -0.04 2.71 2.73 1pa4A3 ASP 98 HB3 0.05 0.06 0.21 -0.04 2.70 2.98 1pa4A3 ASN 99 H 0.00 0.20 -0.84 -0.55 8.53 7.36 1pa4A3 ASN 99 HA 0.00 0.12 0.53 -0.75 4.76 4.66 1pa4A3 ASN 99 HB2 0.01 0.03 -0.24 -0.04 2.88 2.63 1pa4A3 ASN 99 HB3 0.00 -0.08 -0.09 -0.04 2.79 2.58 1pa4A3 ASN 99 HD21 0.00 0.57 -0.40 -0.04 7.03 7.16 1pa4A3 ASN 99 HD22 0.00 -0.10 -0.05 -0.04 7.74 7.55 1pa4A3 ALA 100 H -0.00 -0.10 -0.04 -0.55 8.40 7.71 1pa4A3 ALA 100 HA -0.00 -0.02 0.38 -0.75 4.34 3.94 1pa4A3 ALA 100 HB3 -0.00 0.04 -0.00 -0.04 1.41 1.40 1pa4A3 MET 101 H -0.00 0.11 0.05 -0.55 8.47 8.09 1pa4A3 MET 101 HA 0.00 0.14 0.30 -0.75 4.52 4.20 1pa4A3 MET 101 HB2 -0.00 -0.02 0.07 -0.04 2.15 2.16 1pa4A3 MET 101 HB3 -0.00 0.03 0.09 -0.04 2.03 2.11 1pa4A3 MET 101 HG2 0.00 0.03 0.04 -0.04 2.63 2.66 1pa4A3 MET 101 HG3 0.00 0.00 0.02 -0.04 2.56 2.54 1pa4A3 MET 101 HE3 0.00 -0.00 0.01 -0.04 2.10 2.06