============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. TYR 26 0.840 12.233 19.568 42.091 -99.200 -91.000 HIS 29 0.900 5.611 16.054 42.082 -99.200 -91.000 HIS 32 0.900 5.348 8.902 46.186 -99.200 -91.000 TYR 55 0.840 21.863 28.258 46.580 -99.200 -91.000 TYR 59 0.840 22.635 31.534 42.438 -99.200 -91.000 PHE 60 1.000 21.732 27.665 37.972 -99.200 -91.000 TYR 62 0.840 9.981 24.019 38.782 -99.200 -91.000 TYR 67 0.840 14.838 23.532 39.842 -99.200 -91.000 TYR 68 0.840 14.919 19.129 35.657 -99.200 -91.000 PHE 75 1.000 16.892 17.722 46.192 -99.200 -91.000 TYR 80 0.840 22.358 19.623 52.156 -99.200 -91.000 PHE 83 1.000 18.169 17.167 51.381 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2rjiA1 ASP 1 HA 0.01 0.05 0.18 -0.75 4.63 4.11 2rjiA1 ASP 1 HB2 0.01 -0.04 0.11 -0.04 2.71 2.74 2rjiA1 ASP 1 HB3 0.01 0.09 0.07 -0.04 2.70 2.83 2rjiA1 ASP 2 H 0.00 0.17 0.10 -0.55 8.40 8.12 2rjiA1 ASP 2 HA -0.01 0.09 0.21 -0.75 4.63 4.17 2rjiA1 ASP 2 HB2 -0.01 0.05 0.13 -0.04 2.71 2.84 2rjiA1 ASP 2 HB3 -0.02 -0.02 0.10 -0.04 2.70 2.73 2rjiA1 SER 3 H -0.01 0.10 -0.13 -0.55 8.46 7.87 2rjiA1 SER 3 HA -0.04 0.08 0.37 -0.75 4.49 4.15 2rjiA1 SER 3 HB2 -0.02 0.05 0.03 -0.04 3.95 3.97 2rjiA1 SER 3 HB3 -0.02 0.02 0.09 -0.04 3.93 3.98 2rjiA1 THR 4 H 0.00 0.15 -0.19 -0.55 8.28 7.69 2rjiA1 THR 4 HA 0.01 0.01 0.39 -0.75 4.39 4.05 2rjiA1 THR 4 HB 0.04 0.27 0.11 -0.04 4.32 4.70 2rjiA1 THR 4 HG23 0.06 -0.01 -0.07 -0.04 1.22 1.16 2rjiA1 THR 5 H -0.00 0.63 -0.05 -0.55 8.28 8.31 2rjiA1 THR 5 HA -0.17 0.02 0.45 -0.75 4.39 3.93 2rjiA1 THR 5 HB -0.05 0.07 0.09 -0.04 4.32 4.38 2rjiA1 THR 5 HG23 -0.36 -0.01 -0.13 -0.04 1.22 0.68 2rjiA1 LYS 6 H -0.06 0.62 -0.11 -0.55 8.42 8.31 2rjiA1 LYS 6 HA -0.02 0.02 0.42 -0.75 4.32 3.99 2rjiA1 LYS 6 HB2 -0.08 0.09 0.12 -0.04 1.87 1.95 2rjiA1 LYS 6 HB3 -0.15 -0.05 0.05 -0.04 1.79 1.60 2rjiA1 LYS 6 HG2 -0.08 0.13 0.11 -0.04 1.46 1.58 2rjiA1 LYS 6 HG3 -0.13 -0.06 -0.02 -0.04 1.46 1.21 2rjiA1 LYS 6 HD2 -0.58 -0.02 -0.02 -0.04 1.69 1.03 2rjiA1 LYS 6 HD3 -0.05 -0.02 -0.02 -0.04 1.68 1.55 2rjiA1 LYS 6 HE2 -0.16 -0.03 -0.03 -0.04 2.99 2.73 2rjiA1 LYS 6 HE3 -0.25 0.03 -0.01 -0.04 2.99 2.72 2rjiA1 GLU 7 H -0.03 0.52 -0.11 -0.55 8.60 8.43 2rjiA1 GLU 7 HA -0.01 0.01 0.54 -0.75 4.29 4.08 2rjiA1 GLU 7 HB2 -0.01 -0.02 0.09 -0.04 2.09 2.11 2rjiA1 GLU 7 HB3 -0.00 0.10 0.18 -0.04 1.99 2.23 2rjiA1 GLU 7 HG2 0.01 0.03 -0.27 -0.04 2.34 2.08 2rjiA1 GLU 7 HG3 0.01 -0.07 -0.09 -0.04 2.34 2.14 2rjiA1 LEU 8 H -0.01 0.70 -0.00 -0.55 8.37 8.51 2rjiA1 LEU 8 HA 0.04 -0.00 0.46 -0.75 4.35 4.09 2rjiA1 LEU 8 HB2 0.00 0.16 0.23 -0.04 1.64 1.99 2rjiA1 LEU 8 HB3 0.12 -0.02 -0.02 -0.04 1.64 1.67 2rjiA1 LEU 8 HG 0.10 -0.05 0.05 -0.04 1.64 1.70 2rjiA1 LEU 8 HD13 0.08 -0.00 -0.00 -0.04 0.93 0.96 2rjiA1 LEU 8 HD23 0.30 -0.00 -0.01 -0.04 0.89 1.13 2rjiA1 ILE 9 H -0.08 0.63 -0.15 -0.55 8.25 8.10 2rjiA1 ILE 9 HA 0.03 0.00 0.29 -0.75 4.18 3.75 2rjiA1 ILE 9 HB 0.04 0.08 0.15 -0.04 1.89 2.11 2rjiA1 ILE 9 HG12 -0.08 -0.01 -0.08 -0.04 1.49 1.27 2rjiA1 ILE 9 HG13 -0.46 0.10 0.07 -0.04 1.21 0.87 2rjiA1 ILE 9 HG23 0.11 -0.03 -0.15 -0.04 0.93 0.82 2rjiA1 ILE 9 HD13 -0.19 -0.02 -0.06 -0.04 0.88 0.56 2rjiA1 LYS 10 H 0.03 0.62 -0.08 -0.55 8.42 8.45 2rjiA1 LYS 10 HA 0.05 0.00 0.47 -0.75 4.32 4.08 2rjiA1 LYS 10 HB2 0.01 0.10 0.18 -0.04 1.87 2.12 2rjiA1 LYS 10 HB3 0.02 -0.06 0.04 -0.04 1.79 1.75 2rjiA1 LYS 10 HG2 0.06 0.10 0.10 -0.04 1.46 1.69 2rjiA1 LYS 10 HG3 -0.00 -0.03 0.04 -0.04 1.46 1.43 2rjiA1 LYS 10 HD2 0.04 -0.02 0.05 -0.04 1.69 1.72 2rjiA1 LYS 10 HD3 0.06 -0.03 0.02 -0.04 1.68 1.68 2rjiA1 LYS 10 HE2 -0.00 0.01 0.02 -0.04 2.99 2.98 2rjiA1 LYS 10 HE3 0.01 0.00 0.03 -0.04 2.99 2.99 2rjiA1 LYS 11 H 0.03 0.59 -0.15 -0.55 8.42 8.33 2rjiA1 LYS 11 HA 0.02 0.02 0.51 -0.75 4.32 4.12 2rjiA1 LYS 11 HB2 0.03 0.12 0.18 -0.04 1.87 2.16 2rjiA1 LYS 11 HB3 0.03 -0.06 0.01 -0.04 1.79 1.72 2rjiA1 LYS 11 HG2 0.01 0.06 0.07 -0.04 1.46 1.57 2rjiA1 LYS 11 HG3 0.02 -0.03 0.01 -0.04 1.46 1.41 2rjiA1 LYS 11 HD2 0.01 -0.01 0.02 -0.04 1.69 1.67 2rjiA1 LYS 11 HD3 0.01 -0.03 0.03 -0.04 1.68 1.66 2rjiA1 LYS 11 HE2 0.01 -0.00 -0.01 -0.04 2.99 2.94 2rjiA1 LYS 11 HE3 0.01 -0.00 -0.01 -0.04 2.99 2.95 2rjiA1 LEU 12 H 0.05 0.80 0.03 -0.55 8.37 8.71 2rjiA1 LEU 12 HA 0.05 -0.03 0.53 -0.75 4.35 4.14 2rjiA1 LEU 12 HB2 0.08 0.16 0.19 -0.04 1.64 2.03 2rjiA1 LEU 12 HB3 0.08 -0.05 0.00 -0.04 1.64 1.63 2rjiA1 LEU 12 HG 0.09 0.03 0.04 -0.04 1.64 1.76 2rjiA1 LEU 12 HD13 0.16 -0.01 -0.04 -0.04 0.93 1.00 2rjiA1 LEU 12 HD23 0.06 -0.02 0.02 -0.04 0.89 0.90 2rjiA1 ALA 13 H 0.05 0.56 -0.23 -0.55 8.40 8.24 2rjiA1 ALA 13 HA 0.06 0.08 0.39 -0.75 4.34 4.11 2rjiA1 ALA 13 HB3 0.05 0.02 0.02 -0.04 1.41 1.46 2rjiA1 GLU 14 H 0.03 0.43 -0.16 -0.55 8.60 8.36 2rjiA1 GLU 14 HA 0.02 0.00 0.46 -0.75 4.29 4.02 2rjiA1 GLU 14 HB2 0.02 -0.03 0.11 -0.04 2.09 2.15 2rjiA1 GLU 14 HB3 0.02 0.10 0.21 -0.04 1.99 2.28 2rjiA1 GLU 14 HG2 0.01 0.04 -0.26 -0.04 2.34 2.09 2rjiA1 GLU 14 HG3 0.01 -0.05 0.03 -0.04 2.34 2.29 2rjiA1 ILE 15 H 0.03 0.39 -0.16 -0.55 8.25 7.96 2rjiA1 ILE 15 HA 0.02 0.08 0.43 -0.75 4.18 3.96 2rjiA1 ILE 15 HB 0.03 0.01 0.17 -0.04 1.89 2.05 2rjiA1 ILE 15 HG12 0.02 -0.04 -0.02 -0.04 1.49 1.41 2rjiA1 ILE 15 HG13 0.02 0.04 0.04 -0.04 1.21 1.27 2rjiA1 ILE 15 HG23 0.02 -0.02 -0.14 -0.04 0.93 0.75 2rjiA1 ILE 15 HD13 0.02 -0.03 -0.04 -0.04 0.88 0.79 2rjiA1 ASN 16 H 0.03 0.67 0.20 -0.55 8.53 8.88 2rjiA1 ASN 16 HA 0.02 0.07 0.49 -0.75 4.76 4.59 2rjiA1 ASN 16 HB2 0.03 -0.06 0.09 -0.04 2.88 2.90 2rjiA1 ASN 16 HB3 0.05 0.16 0.07 -0.04 2.79 3.03 2rjiA1 ASN 16 HD21 0.03 -0.17 -0.09 -0.04 7.03 6.76 2rjiA1 ASN 16 HD22 0.05 0.20 -0.15 -0.04 7.74 7.79 2rjiA1 LYS 17 H 0.04 0.30 -0.11 -0.55 8.42 8.09 2rjiA1 LYS 17 HA 0.04 0.17 0.36 -0.75 4.32 4.14 2rjiA1 LYS 17 HB2 0.02 0.04 0.09 -0.04 1.87 1.98 2rjiA1 LYS 17 HB3 0.03 -0.09 0.14 -0.04 1.79 1.83 2rjiA1 LYS 17 HG2 0.02 0.02 -0.03 -0.04 1.46 1.43 2rjiA1 LYS 17 HG3 0.02 0.06 -0.50 -0.04 1.46 1.00 2rjiA1 LYS 17 HD2 0.02 -0.01 -0.15 -0.04 1.69 1.51 2rjiA1 LYS 17 HD3 0.02 -0.10 -0.05 -0.04 1.68 1.51 2rjiA1 LYS 17 HE2 0.01 -0.10 -0.02 -0.04 2.99 2.84 2rjiA1 LYS 17 HE3 0.01 0.04 -0.01 -0.04 2.99 3.00 2rjiA1 CYS 18 H 0.03 0.16 0.10 -0.55 8.50 8.24 2rjiA1 CYS 18 HA 0.05 0.15 0.80 -0.75 4.58 4.83 2rjiA1 CYS 18 HB2 0.03 0.01 0.08 -0.04 2.97 3.05 2rjiA1 CYS 18 HB3 0.03 -0.03 0.17 -0.04 2.97 3.10 2rjiA1 GLU 19 H 0.03 0.51 -0.29 -0.55 8.60 8.30 2rjiA1 GLU 19 HA 0.01 0.08 0.45 -0.75 4.29 4.08 2rjiA1 GLU 19 HB2 0.01 0.09 0.10 -0.04 2.09 2.25 2rjiA1 GLU 19 HB3 0.01 -0.06 0.09 -0.04 1.99 1.99 2rjiA1 GLU 19 HG2 0.01 -0.07 0.04 -0.04 2.34 2.28 2rjiA1 GLU 19 HG3 0.02 -0.10 0.02 -0.04 2.34 2.24 2rjiA1 ASN 20 H 0.02 0.12 -0.33 -0.55 8.53 7.79 2rjiA1 ASN 20 HA -0.01 0.16 0.85 -0.75 4.76 5.00 2rjiA1 ASN 20 HB2 0.00 0.11 0.03 -0.04 2.88 2.98 2rjiA1 ASN 20 HB3 0.02 0.01 0.10 -0.04 2.79 2.87 2rjiA1 ASN 20 HD21 -0.06 0.02 0.01 -0.04 7.03 6.95 2rjiA1 ASN 20 HD22 -0.03 0.10 0.02 -0.04 7.74 7.79 2rjiA1 GLU 21 H -0.03 0.25 0.14 -0.55 8.60 8.42 2rjiA1 GLU 21 HA -0.02 0.14 0.30 -0.75 4.29 3.96 2rjiA1 ILE 22 H -0.10 0.12 -0.11 -0.55 8.25 7.61 2rjiA1 ILE 22 HA -0.16 0.11 0.46 -0.75 4.18 3.83 2rjiA1 ILE 22 HB -0.26 -0.01 0.07 -0.04 1.89 1.64 2rjiA1 ILE 22 HG12 -0.25 0.05 0.03 -0.04 1.49 1.28 2rjiA1 ILE 22 HG13 -0.15 -0.08 0.04 -0.04 1.21 0.99 2rjiA1 ILE 22 HG23 -0.99 0.02 -0.07 -0.04 0.93 -0.16 2rjiA1 ILE 22 HD13 -0.18 0.02 0.02 -0.04 0.88 0.70 2rjiA1 SER 23 H -0.04 0.11 -0.26 -0.55 8.46 7.72 2rjiA1 SER 23 HA 0.16 0.05 0.36 -0.75 4.49 4.30 2rjiA1 SER 23 HB2 0.06 0.08 0.10 -0.04 3.95 4.15 2rjiA1 SER 23 HB3 0.15 0.04 0.08 -0.04 3.93 4.16 2rjiA1 ALA 24 H 0.02 0.54 -0.15 -0.55 8.40 8.27 2rjiA1 ALA 24 HA 0.05 0.01 0.39 -0.75 4.34 4.04 2rjiA1 ALA 24 HB3 0.01 0.06 0.06 -0.04 1.41 1.50 2rjiA1 LYS 25 H -0.00 0.48 -0.22 -0.55 8.42 8.12 2rjiA1 LYS 25 HA -0.13 0.04 0.37 -0.75 4.32 3.84 2rjiA1 LYS 25 HB2 -0.02 0.07 0.15 -0.04 1.87 2.02 2rjiA1 LYS 25 HB3 -0.12 -0.03 0.04 -0.04 1.79 1.64 2rjiA1 LYS 25 HG2 -0.04 -0.04 0.02 -0.04 1.46 1.37 2rjiA1 LYS 25 HG3 -0.03 0.30 0.12 -0.04 1.46 1.82 2rjiA1 LYS 25 HD2 -0.01 -0.03 -0.01 -0.04 1.69 1.60 2rjiA1 LYS 25 HD3 0.00 -0.01 -0.00 -0.04 1.68 1.63 2rjiA1 LYS 25 HE2 -0.03 -0.05 -0.10 -0.04 2.99 2.77 2rjiA1 LYS 25 HE3 -0.01 -0.02 -0.04 -0.04 2.99 2.89 2rjiA1 TYR 26 H 0.17 0.46 -0.11 -0.55 8.29 8.26 2rjiA1 TYR 26 HA 0.10 0.02 0.43 -0.75 4.56 4.36 2rjiA1 TYR 26 HB2 0.34 0.03 0.13 -0.04 3.06 3.52 2rjiA1 TYR 26 HB3 0.22 0.10 0.17 -0.04 2.98 3.43 2rjiA1 TYR 26 HD2 0.35 0.02 -0.04 -0.04 7.15 7.44 2rjiA1 TYR 26 HE2 0.35 0.01 -0.05 -0.04 6.85 7.13 2rjiA1 CYS 27 H 0.17 0.65 -0.15 -0.55 8.50 8.63 2rjiA1 CYS 27 HA -0.09 -0.02 0.47 -0.75 4.58 4.19 2rjiA1 CYS 27 HB2 0.08 0.14 0.14 -0.04 2.97 3.29 2rjiA1 CYS 27 HB3 0.04 -0.03 0.04 -0.04 2.97 2.97 2rjiA1 ASP 28 H -0.06 0.56 -0.14 -0.55 8.40 8.22 2rjiA1 ASP 28 HA -0.01 -0.00 0.52 -0.75 4.63 4.39 2rjiA1 ASP 28 HB2 -0.14 0.10 0.21 -0.04 2.71 2.83 2rjiA1 ASP 28 HB3 -0.03 -0.04 0.05 -0.04 2.70 2.64 2rjiA1 HIS 29 H -0.20 0.47 -0.22 -0.55 8.41 7.92 2rjiA1 HIS 29 HA -0.03 0.02 0.43 -0.75 4.63 4.30 2rjiA1 HIS 29 HB2 -0.10 0.20 0.20 -0.04 3.26 3.52 2rjiA1 HIS 29 HB3 -0.06 -0.06 0.03 -0.04 3.20 3.07 2rjiA1 HIS 29 HD2 -0.04 -0.04 -0.07 -0.04 6.97 6.78 2rjiA1 HIS 29 HE1 0.08 -0.06 -0.04 -0.04 7.75 7.69 2rjiA1 MET 30 H -0.15 0.49 -0.01 -0.55 8.47 8.24 2rjiA1 MET 30 HA -0.20 -0.01 0.46 -0.75 4.52 4.01 2rjiA1 MET 30 HB2 -0.35 0.03 0.14 -0.04 2.15 1.93 2rjiA1 MET 30 HB3 -0.59 0.00 -0.02 -0.04 2.03 1.38 2rjiA1 MET 30 HG2 -0.66 0.28 0.03 -0.04 2.63 2.23 2rjiA1 MET 30 HG3 -0.55 -0.05 -0.07 -0.04 2.56 1.85 2rjiA1 MET 30 HE3 -0.24 -0.03 -0.10 -0.04 2.10 1.68 2rjiA1 ILE 31 H -0.10 0.66 -0.04 -0.55 8.25 8.22 2rjiA1 ILE 31 HA -0.09 0.14 0.48 -0.75 4.18 3.95 2rjiA1 ILE 31 HB -0.00 0.08 0.14 -0.04 1.89 2.07 2rjiA1 ILE 31 HG12 -0.06 0.15 0.08 -0.04 1.49 1.62 2rjiA1 ILE 31 HG13 -0.00 -0.11 -0.02 -0.04 1.21 1.03 2rjiA1 ILE 31 HG23 0.00 -0.02 -0.11 -0.04 0.93 0.77 2rjiA1 ILE 31 HD13 -0.01 -0.01 -0.15 -0.04 0.88 0.66 2rjiA1 HIS 32 H 0.09 0.37 -0.25 -0.55 8.41 8.07 2rjiA1 HIS 32 HA -0.02 -0.01 0.40 -0.75 4.63 4.25 2rjiA1 HIS 32 HB2 0.01 0.01 0.14 -0.04 3.26 3.38 2rjiA1 HIS 32 HB3 0.00 0.10 0.18 -0.04 3.20 3.44 2rjiA1 HIS 32 HD2 -0.00 -0.04 0.04 -0.04 6.97 6.92 2rjiA1 HIS 32 HE1 -0.02 -0.04 -0.02 -0.04 7.75 7.62 2rjiA1 GLU 33 H -0.00 0.24 -0.22 -0.55 8.60 8.06 2rjiA1 GLU 33 HA -0.09 0.15 0.74 -0.75 4.29 4.33 2rjiA1 GLU 33 HB2 -0.03 -0.00 0.07 -0.04 2.09 2.09 2rjiA1 GLU 33 HB3 -0.02 -0.06 -0.02 -0.04 1.99 1.84 2rjiA1 GLU 33 HG2 0.30 -0.08 -0.14 -0.04 2.34 2.38 2rjiA1 GLU 33 HG3 0.05 -0.05 0.00 -0.04 2.34 2.30 2rjiA1 GLU 34 H -0.12 0.58 0.29 -0.55 8.60 8.80 2rjiA1 GLU 34 HA -0.09 0.16 0.65 -0.75 4.29 4.26 2rjiA1 GLU 34 HB2 -0.24 -0.03 0.03 -0.04 2.09 1.81 2rjiA1 GLU 34 HB3 -0.12 -0.02 0.04 -0.04 1.99 1.85 2rjiA1 GLU 34 HG2 -0.10 -0.04 -0.03 -0.04 2.34 2.12 2rjiA1 GLU 34 HG3 -0.12 -0.06 -0.03 -0.04 2.34 2.08 2rjiA1 ILE 35 H -0.17 0.58 0.14 -0.55 8.25 8.25 2rjiA1 ILE 35 HA -0.14 0.30 0.95 -0.75 4.18 4.53 2rjiA1 ILE 35 HB -0.22 -0.11 -0.09 -0.04 1.89 1.43 2rjiA1 ILE 35 HG12 -0.68 0.15 -0.11 -0.04 1.49 0.81 2rjiA1 ILE 35 HG13 -0.59 -0.12 -0.27 -0.04 1.21 0.19 2rjiA1 ILE 35 HG23 -0.01 0.03 -0.10 -0.04 0.93 0.81 2rjiA1 ILE 35 HD13 -1.33 -0.04 -0.09 -0.04 0.88 -0.62 2rjiA1 PRO 36 HA -0.03 0.07 0.53 -0.51 4.44 4.50 2rjiA1 PRO 36 HB2 0.00 -0.08 -0.14 -0.04 2.28 2.03 2rjiA1 PRO 36 HB3 -0.01 -0.01 0.01 -0.04 2.02 1.97 2rjiA1 PRO 36 HG2 0.04 0.05 -0.08 -0.04 2.03 1.99 2rjiA1 PRO 36 HG3 0.01 0.05 0.03 -0.04 2.03 2.07 2rjiA1 PRO 36 HD2 -0.00 0.23 0.28 -0.04 3.68 4.15 2rjiA1 PRO 36 HD3 -0.03 0.17 0.08 -0.04 3.65 3.82 2rjiA1 LEU 37 H -0.02 0.21 0.15 -0.55 8.37 8.16 2rjiA1 LEU 37 HA 0.02 0.11 0.86 -0.75 4.35 4.59 2rjiA1 LEU 37 HB2 -0.01 0.01 0.22 -0.04 1.64 1.83 2rjiA1 LEU 37 HB3 0.00 -0.06 0.01 -0.04 1.64 1.55 2rjiA1 LEU 37 HG -0.01 0.20 -0.00 -0.04 1.64 1.79 2rjiA1 LEU 37 HD13 0.00 -0.04 0.02 -0.04 0.93 0.88 2rjiA1 LEU 37 HD23 0.02 0.00 -0.04 -0.04 0.89 0.83 2rjiA1 LYS 38 H 0.02 -0.15 0.15 -0.55 8.42 7.88 2rjiA1 LYS 38 HA 0.00 0.14 0.76 -0.75 4.32 4.47 2rjiA1 THR 39 H 0.02 -0.06 0.22 -0.55 8.28 7.91 2rjiA1 THR 39 HA 0.01 0.20 0.65 -0.75 4.39 4.49 2rjiA1 THR 39 HB 0.01 0.09 0.09 -0.04 4.32 4.46 2rjiA1 THR 39 HG23 0.00 -0.01 -0.04 -0.04 1.22 1.14 2rjiA1 CYS 40 H 0.01 0.05 0.18 -0.55 8.50 8.20 2rjiA1 CYS 40 HA 0.00 0.20 0.87 -0.75 4.58 4.90 2rjiA1 CYS 40 HB2 -0.00 0.07 0.03 -0.04 2.97 3.03 2rjiA1 CYS 40 HB3 -0.01 -0.09 0.08 -0.04 2.97 2.92 2rjiA1 THR 41 H 0.00 0.11 0.12 -0.55 8.28 7.97 2rjiA1 THR 41 HA 0.01 0.17 0.42 -0.75 4.39 4.23 2rjiA1 THR 41 HB 0.01 -0.03 0.14 -0.04 4.32 4.39 2rjiA1 THR 41 HG23 0.00 0.05 0.07 -0.04 1.22 1.30 2rjiA1 LYS 42 H 0.01 0.19 0.16 -0.55 8.42 8.23 2rjiA1 LYS 42 HA 0.02 0.18 0.46 -0.75 4.32 4.22 2rjiA1 LYS 42 HB2 0.01 0.09 0.15 -0.04 1.87 2.07 2rjiA1 LYS 42 HB3 0.01 -0.06 0.13 -0.04 1.79 1.83 2rjiA1 LYS 42 HG2 0.02 -0.03 -0.15 -0.04 1.46 1.25 2rjiA1 LYS 42 HG3 0.02 0.06 0.05 -0.04 1.46 1.55 2rjiA1 LYS 42 HD2 0.01 0.04 0.02 -0.04 1.69 1.72 2rjiA1 LYS 42 HD3 0.02 -0.02 -0.01 -0.04 1.68 1.62 2rjiA1 LYS 42 HE2 0.02 -0.03 -0.02 -0.04 2.99 2.92 2rjiA1 LYS 42 HE3 0.02 0.05 -0.01 -0.04 2.99 3.01 2rjiA1 GLU 43 H 0.01 0.08 -0.12 -0.55 8.60 8.03 2rjiA1 GLU 43 HA 0.02 0.10 0.33 -0.75 4.29 3.99 2rjiA1 GLU 43 HB2 0.01 0.03 0.08 -0.04 2.09 2.18 2rjiA1 GLU 43 HB3 0.01 -0.06 0.05 -0.04 1.99 1.95 2rjiA1 GLU 43 HG2 0.02 0.03 -0.23 -0.04 2.34 2.11 2rjiA1 GLU 43 HG3 0.02 0.01 -0.00 -0.04 2.34 2.33 2rjiA1 LYS 44 H 0.01 0.03 -0.25 -0.55 8.42 7.66 2rjiA1 LYS 44 HA 0.02 0.10 0.38 -0.75 4.32 4.06 2rjiA1 LYS 44 HB2 0.01 -0.02 0.09 -0.04 1.87 1.90 2rjiA1 LYS 44 HB3 0.00 0.04 0.07 -0.04 1.79 1.86 2rjiA1 LYS 44 HG2 -0.01 0.00 -0.00 -0.04 1.46 1.41 2rjiA1 LYS 44 HG3 -0.02 0.02 -0.18 -0.04 1.46 1.24 2rjiA1 LYS 44 HD2 0.00 -0.01 0.05 -0.04 1.69 1.69 2rjiA1 LYS 44 HD3 0.00 0.01 0.01 -0.04 1.68 1.66 2rjiA1 LYS 44 HE2 -0.02 -0.03 -0.03 -0.04 2.99 2.87 2rjiA1 LYS 44 HE3 -0.00 0.03 -0.02 -0.04 2.99 2.96 2rjiA1 THR 45 H 0.02 0.53 -0.27 -0.55 8.28 8.02 2rjiA1 THR 45 HA 0.04 -0.02 0.31 -0.75 4.39 3.97 2rjiA1 THR 45 HB 0.05 0.05 0.09 -0.04 4.32 4.47 2rjiA1 THR 45 HG23 0.15 0.02 -0.11 -0.04 1.22 1.24 2rjiA1 ARG 46 H 0.05 0.65 -0.06 -0.55 8.46 8.54 2rjiA1 ARG 46 HA 0.06 0.03 0.39 -0.75 4.34 4.06 2rjiA1 ARG 46 HB2 0.03 0.14 0.10 -0.04 1.90 2.13 2rjiA1 ARG 46 HB3 0.04 0.02 0.02 -0.04 1.80 1.84 2rjiA1 ARG 46 HG2 0.04 -0.07 -0.09 -0.04 1.67 1.51 2rjiA1 ARG 46 HG3 0.02 0.03 -0.06 -0.04 1.67 1.62 2rjiA1 ARG 46 HD2 0.02 0.01 -0.06 -0.04 3.22 3.15 2rjiA1 ARG 46 HD3 0.02 -0.02 -0.06 -0.04 3.22 3.12 2rjiA1 ASN 47 H 0.05 0.63 -0.20 -0.55 8.53 8.46 2rjiA1 ASN 47 HA 0.07 -0.04 0.29 -0.75 4.76 4.32 2rjiA1 ASN 47 HB2 0.04 0.09 0.13 -0.04 2.88 3.10 2rjiA1 ASN 47 HB3 0.04 0.11 0.05 -0.04 2.79 2.95 2rjiA1 ASN 47 HD21 0.02 -0.07 -0.02 -0.04 7.03 6.92 2rjiA1 ASN 47 HD22 0.02 0.04 -0.03 -0.04 7.74 7.74 2rjiA1 LEU 48 H 0.07 0.56 -0.18 -0.55 8.37 8.28 2rjiA1 LEU 48 HA 0.08 0.02 0.54 -0.75 4.35 4.24 2rjiA1 LEU 48 HB2 -0.04 0.07 0.11 -0.04 1.64 1.74 2rjiA1 LEU 48 HB3 -0.01 0.11 0.10 -0.04 1.64 1.80 2rjiA1 LEU 48 HG -0.18 -0.01 -0.10 -0.04 1.64 1.31 2rjiA1 LEU 48 HD13 0.05 -0.00 -0.03 -0.04 0.93 0.91 2rjiA1 LEU 48 HD23 -0.60 -0.01 -0.05 -0.04 0.89 0.19 2rjiA1 CYS 49 H 0.27 0.67 -0.07 -0.55 8.50 8.82 2rjiA1 CYS 49 HA 0.45 -0.00 0.39 -0.75 4.58 4.67 2rjiA1 CYS 49 HB2 0.05 0.08 0.09 -0.04 2.97 3.14 2rjiA1 CYS 49 HB3 0.11 0.12 0.19 -0.04 2.97 3.35 2rjiA1 CYS 50 H 0.15 0.66 -0.17 -0.55 8.50 8.59 2rjiA1 CYS 50 HA 0.19 -0.07 0.33 -0.75 4.58 4.28 2rjiA1 CYS 50 HB2 0.10 0.18 0.01 -0.04 2.97 3.21 2rjiA1 CYS 50 HB3 0.09 -0.07 0.01 -0.04 2.97 2.97 2rjiA1 ALA 51 H 0.14 0.63 -0.18 -0.55 8.40 8.44 2rjiA1 ALA 51 HA 0.13 -0.04 0.52 -0.75 4.34 4.19 2rjiA1 ALA 51 HB3 0.10 0.03 0.10 -0.04 1.41 1.60 2rjiA1 VAL 52 H 0.20 0.59 -0.15 -0.55 8.24 8.33 2rjiA1 VAL 52 HA 0.11 -0.01 0.47 -0.75 4.13 3.95 2rjiA1 VAL 52 HB 0.24 0.21 0.20 -0.04 2.12 2.73 2rjiA1 VAL 52 HG13 -0.49 -0.01 -0.08 -0.04 0.97 0.35 2rjiA1 VAL 52 HG23 0.12 0.04 -0.01 -0.04 0.95 1.05 2rjiA1 SER 53 H 0.24 0.62 -0.04 -0.55 8.46 8.74 2rjiA1 SER 53 HA 0.18 -0.00 0.48 -0.75 4.49 4.40 2rjiA1 SER 53 HB2 0.44 0.04 0.10 -0.04 3.95 4.49 2rjiA1 SER 53 HB3 0.26 0.10 0.19 -0.04 3.93 4.44 2rjiA1 ASP 54 H 0.17 0.76 -0.05 -0.55 8.40 8.73 2rjiA1 ASP 54 HA 0.10 -0.05 0.37 -0.75 4.63 4.29 2rjiA1 ASP 54 HB2 0.12 0.11 0.13 -0.04 2.71 3.03 2rjiA1 ASP 54 HB3 0.07 -0.03 -0.02 -0.04 2.70 2.68 2rjiA1 TYR 55 H 0.26 0.69 -0.14 -0.55 8.29 8.55 2rjiA1 TYR 55 HA 0.07 0.01 0.47 -0.75 4.56 4.35 2rjiA1 TYR 55 HB2 0.09 0.00 0.10 -0.04 3.06 3.21 2rjiA1 TYR 55 HB3 0.10 0.12 0.20 -0.04 2.98 3.36 2rjiA1 TYR 55 HD2 0.10 0.02 -0.07 -0.04 7.15 7.16 2rjiA1 TYR 55 HE2 0.10 -0.02 -0.05 -0.04 6.85 6.85 2rjiA1 CYS 56 H 0.25 0.59 -0.17 -0.55 8.50 8.62 2rjiA1 CYS 56 HA 0.13 0.01 0.36 -0.75 4.58 4.32 2rjiA1 CYS 56 HB2 0.09 0.09 0.15 -0.04 2.97 3.26 2rjiA1 CYS 56 HB3 0.19 -0.11 0.06 -0.04 2.97 3.08 2rjiA1 MET 57 H 0.22 0.62 -0.12 -0.55 8.47 8.65 2rjiA1 MET 57 HA 0.16 0.18 0.49 -0.75 4.52 4.59 2rjiA1 MET 57 HB2 0.11 0.12 0.14 -0.04 2.15 2.48 2rjiA1 MET 57 HB3 0.00 -0.04 -0.01 -0.04 2.03 1.94 2rjiA1 MET 57 HG2 -0.07 -0.06 0.07 -0.04 2.63 2.53 2rjiA1 MET 57 HG3 0.13 0.01 0.01 -0.04 2.56 2.67 2rjiA1 MET 57 HE3 -0.10 0.01 0.03 -0.04 2.10 1.99 2rjiA1 SER 58 H -0.08 0.42 -0.42 -0.55 8.46 7.84 2rjiA1 SER 58 HA -0.19 0.01 0.54 -0.75 4.49 4.10 2rjiA1 SER 58 HB2 -0.31 -0.10 0.12 -0.04 3.95 3.61 2rjiA1 SER 58 HB3 -0.17 0.06 0.13 -0.04 3.93 3.91 2rjiA1 TYR 59 H -0.22 0.32 -0.33 -0.55 8.29 7.51 2rjiA1 TYR 59 HA -0.38 0.16 0.93 -0.75 4.56 4.51 2rjiA1 TYR 59 HB2 -1.29 0.09 0.08 -0.04 3.06 1.90 2rjiA1 TYR 59 HB3 -1.51 -0.10 -0.04 -0.04 2.98 1.30 2rjiA1 TYR 59 HD2 -0.52 0.08 0.01 -0.04 7.15 6.69 2rjiA1 TYR 59 HE2 -0.59 -0.03 -0.03 -0.04 6.85 6.16 2rjiA1 PHE 60 H -0.03 0.50 0.15 -0.55 8.34 8.41 2rjiA1 PHE 60 HA 0.03 0.14 0.87 -0.75 4.62 4.90 2rjiA1 PHE 60 HB2 0.12 0.03 -0.15 -0.04 3.15 3.12 2rjiA1 PHE 60 HB3 0.04 -0.19 -0.02 -0.04 3.06 2.85 2rjiA1 PHE 60 HD2 0.05 0.04 -0.11 -0.04 7.28 7.22 2rjiA1 PHE 60 HE2 -0.03 0.01 -0.05 -0.04 7.38 7.27 2rjiA1 PHE 60 HZ -0.11 0.01 -0.05 -0.04 7.32 7.13 2rjiA1 THR 61 H 0.13 0.07 0.13 -0.55 8.28 8.05 2rjiA1 THR 61 HA -0.00 0.11 0.46 -0.75 4.39 4.21 2rjiA1 THR 61 HB -0.03 -0.13 0.08 -0.04 4.32 4.21 2rjiA1 THR 61 HG23 -0.03 0.08 -0.04 -0.04 1.22 1.18 2rjiA1 TYR 62 H -0.04 0.15 0.19 -0.55 8.29 8.05 2rjiA1 TYR 62 HA -1.01 0.01 0.45 -0.75 4.56 3.25 2rjiA1 TYR 62 HB2 -0.33 0.04 0.15 -0.04 3.06 2.88 2rjiA1 TYR 62 HB3 -0.24 0.01 0.11 -0.04 2.98 2.82 2rjiA1 TYR 62 HD2 -0.57 0.02 -0.05 -0.04 7.15 6.51 2rjiA1 TYR 62 HE2 -0.19 0.02 -0.05 -0.04 6.85 6.59 2rjiA1 ASP 63 H -1.45 0.11 0.15 -0.55 8.40 6.67 2rjiA1 ASP 63 HA -1.01 0.02 0.30 -0.75 4.63 3.18 2rjiA1 ASP 63 HB2 -0.37 0.14 -0.25 -0.04 2.71 2.18 2rjiA1 ASP 63 HB3 -0.22 0.01 0.17 -0.04 2.70 2.61 2rjiA1 SER 64 H -0.34 0.42 -0.35 -0.55 8.46 7.65 2rjiA1 SER 64 HA -0.19 0.18 0.68 -0.75 4.49 4.40 2rjiA1 SER 64 HB2 -0.08 -0.09 0.15 -0.04 3.95 3.88 2rjiA1 SER 64 HB3 -0.09 0.12 0.06 -0.04 3.93 3.98 2rjiA1 GLU 65 H -0.09 0.20 0.16 -0.55 8.60 8.33 2rjiA1 GLU 65 HA 0.07 0.12 0.38 -0.75 4.29 4.10 2rjiA1 GLU 65 HB2 -0.01 0.06 0.15 -0.04 2.09 2.26 2rjiA1 GLU 65 HB3 -0.06 -0.03 0.12 -0.04 1.99 1.98 2rjiA1 GLU 65 HG2 -0.04 -0.01 -0.15 -0.04 2.34 2.10 2rjiA1 GLU 65 HG3 0.03 0.03 0.04 -0.04 2.34 2.40 2rjiA1 GLU 66 H -0.18 0.08 -0.13 -0.55 8.60 7.83 2rjiA1 GLU 66 HA -0.39 0.10 0.30 -0.75 4.29 3.55 2rjiA1 GLU 66 HB2 -0.54 -0.05 0.04 -0.04 2.09 1.50 2rjiA1 GLU 66 HB3 -1.85 0.09 -0.02 -0.04 1.99 0.17 2rjiA1 GLU 66 HG2 -0.24 0.09 0.02 -0.04 2.34 2.17 2rjiA1 GLU 66 HG3 -0.31 0.04 0.01 -0.04 2.34 2.05 2rjiA1 TYR 67 H -0.08 0.05 -0.33 -0.55 8.29 7.37 2rjiA1 TYR 67 HA 0.07 0.10 0.38 -0.75 4.56 4.36 2rjiA1 TYR 67 HB2 -0.04 0.15 -0.19 -0.04 3.06 2.94 2rjiA1 TYR 67 HB3 -0.35 0.05 0.07 -0.04 2.98 2.71 2rjiA1 TYR 67 HD2 -0.23 0.08 -0.21 -0.04 7.15 6.75 2rjiA1 TYR 67 HE2 -0.37 0.12 0.00 -0.04 6.85 6.55 2rjiA1 TYR 68 H -0.11 0.60 -0.14 -0.55 8.29 8.10 2rjiA1 TYR 68 HA -0.13 0.01 0.41 -0.75 4.56 4.09 2rjiA1 TYR 68 HB2 -0.02 0.09 0.13 -0.04 3.06 3.22 2rjiA1 TYR 68 HB3 -0.00 -0.00 -0.05 -0.04 2.98 2.89 2rjiA1 TYR 68 HD2 0.08 -0.05 -0.08 -0.04 7.15 7.06 2rjiA1 TYR 68 HE2 0.06 -0.01 -0.03 -0.04 6.85 6.82 2rjiA1 ASP 69 H -0.01 0.66 -0.07 -0.55 8.40 8.42 2rjiA1 ASP 69 HA -0.02 0.03 0.43 -0.75 4.63 4.31 2rjiA1 ASP 69 HB2 -0.15 0.06 0.14 -0.04 2.71 2.72 2rjiA1 ASP 69 HB3 -0.08 -0.02 -0.05 -0.04 2.70 2.51 2rjiA1 CYS 70 H -0.14 0.58 -0.18 -0.55 8.50 8.22 2rjiA1 CYS 70 HA -0.00 -0.01 0.32 -0.75 4.58 4.13 2rjiA1 CYS 70 HB2 0.13 0.03 0.12 -0.04 2.97 3.20 2rjiA1 CYS 70 HB3 0.03 0.07 0.21 -0.04 2.97 3.24 2rjiA1 THR 71 H -0.28 0.57 -0.11 -0.55 8.28 7.91 2rjiA1 THR 71 HA -0.46 0.03 0.37 -0.75 4.39 3.57 2rjiA1 THR 71 HB -0.43 -0.04 -0.02 -0.04 4.32 3.80 2rjiA1 THR 71 HG23 -0.62 0.02 -0.04 -0.04 1.22 0.54 2rjiA1 LYS 72 H -0.13 0.66 -0.07 -0.55 8.42 8.33 2rjiA1 LYS 72 HA 0.02 0.00 0.35 -0.75 4.32 3.94 2rjiA1 LYS 72 HB2 0.01 0.07 0.12 -0.04 1.87 2.03 2rjiA1 LYS 72 HB3 -0.02 0.06 0.09 -0.04 1.79 1.88 2rjiA1 LYS 72 HG2 0.02 -0.01 -0.10 -0.04 1.46 1.33 2rjiA1 LYS 72 HG3 0.05 -0.00 0.02 -0.04 1.46 1.49 2rjiA1 LYS 72 HD2 0.00 -0.02 -0.03 -0.04 1.69 1.59 2rjiA1 LYS 72 HD3 0.00 -0.02 -0.05 -0.04 1.68 1.57 2rjiA1 LYS 72 HE2 -0.00 -0.03 -0.03 -0.04 2.99 2.89 2rjiA1 LYS 72 HE3 0.01 0.01 -0.04 -0.04 2.99 2.93 2rjiA1 ARG 73 H -0.08 0.56 -0.28 -0.55 8.46 8.10 2rjiA1 ARG 73 HA 0.01 -0.01 0.27 -0.75 4.34 3.86 2rjiA1 ARG 73 HB2 -0.01 0.02 0.09 -0.04 1.90 1.95 2rjiA1 ARG 73 HB3 -0.01 0.16 0.14 -0.04 1.80 2.04 2rjiA1 ARG 73 HG2 0.04 -0.02 -0.20 -0.04 1.67 1.45 2rjiA1 ARG 73 HG3 0.02 -0.04 0.00 -0.04 1.67 1.61 2rjiA1 ARG 73 HD2 0.03 0.03 -0.03 -0.04 3.22 3.21 2rjiA1 ARG 73 HD3 0.03 -0.07 -0.04 -0.04 3.22 3.10 2rjiA1 GLU 74 H -0.15 0.38 -0.25 -0.55 8.60 8.03 2rjiA1 GLU 74 HA 0.23 -0.01 0.43 -0.75 4.29 4.19 2rjiA1 GLU 74 HB2 -0.31 0.10 0.16 -0.04 2.09 2.00 2rjiA1 GLU 74 HB3 0.00 -0.07 0.04 -0.04 1.99 1.93 2rjiA1 GLU 74 HG2 -0.02 0.24 0.09 -0.04 2.34 2.61 2rjiA1 GLU 74 HG3 0.01 -0.05 0.02 -0.04 2.34 2.27 2rjiA1 PHE 75 H -0.40 0.56 0.02 -0.55 8.34 7.97 2rjiA1 PHE 75 HA -0.57 -0.02 0.34 -0.75 4.62 3.62 2rjiA1 PHE 75 HB2 -0.15 0.04 0.07 -0.04 3.15 3.07 2rjiA1 PHE 75 HB3 -0.30 0.05 0.00 -0.04 3.06 2.77 2rjiA1 PHE 75 HD2 -0.69 -0.01 -0.12 -0.04 7.28 6.42 2rjiA1 PHE 75 HE2 -0.10 -0.06 -0.05 -0.04 7.38 7.13 2rjiA1 PHE 75 HZ 0.09 -0.05 -0.03 -0.04 7.32 7.29 2rjiA1 ASP 76 H 0.10 0.48 -0.38 -0.55 8.40 8.05 2rjiA1 ASP 76 HA 0.10 0.12 0.51 -0.75 4.63 4.61 2rjiA1 ASP 76 HB2 0.06 0.15 0.04 -0.04 2.71 2.91 2rjiA1 ASP 76 HB3 0.06 -0.11 0.05 -0.04 2.70 2.66 2rjiA1 ASP 77 H 0.25 0.38 -0.39 -0.55 8.40 8.09 2rjiA1 ASP 77 HA 0.11 0.08 0.57 -0.75 4.63 4.63 2rjiA1 ASP 77 HB2 0.16 0.16 0.16 -0.04 2.71 3.15 2rjiA1 ASP 77 HB3 0.41 0.11 0.25 -0.04 2.70 3.43 2rjiA1 PRO 78 HA 0.11 0.17 0.16 -0.51 4.44 4.37 2rjiA1 PRO 78 HB2 0.04 -0.02 0.03 -0.04 2.28 2.28 2rjiA1 PRO 78 HB3 0.05 0.07 0.10 -0.04 2.02 2.20 2rjiA1 PRO 78 HG2 0.03 -0.04 0.00 -0.04 2.03 1.98 2rjiA1 PRO 78 HG3 0.03 0.02 0.08 -0.04 2.03 2.12 2rjiA1 PRO 78 HD2 0.05 -0.01 0.24 -0.04 3.68 3.91 2rjiA1 PRO 78 HD3 0.06 0.35 0.32 -0.04 3.65 4.34 2rjiA1 SER 79 H 0.03 0.04 -0.68 -0.55 8.46 7.31 2rjiA1 SER 79 HA -0.02 0.13 0.46 -0.75 4.49 4.30 2rjiA1 SER 79 HB2 -0.10 -0.02 0.06 -0.04 3.95 3.85 2rjiA1 SER 79 HB3 -0.06 -0.01 -0.00 -0.04 3.93 3.82 2rjiA1 TYR 80 H 0.15 0.48 -0.15 -0.55 8.29 8.22 2rjiA1 TYR 80 HA -0.10 -0.00 0.72 -0.75 4.56 4.42 2rjiA1 TYR 80 HB2 0.16 0.33 0.17 -0.04 3.06 3.68 2rjiA1 TYR 80 HB3 -0.45 -0.19 0.01 -0.04 2.98 2.31 2rjiA1 TYR 80 HD2 -0.03 0.09 0.09 -0.04 7.15 7.27 2rjiA1 TYR 80 HE2 0.03 -0.02 0.03 -0.04 6.85 6.85 2rjiA1 THR 81 H -0.01 0.20 0.15 -0.55 8.28 8.07 2rjiA1 THR 81 HA 0.03 0.16 0.24 -0.75 4.39 4.06 2rjiA1 THR 81 HB -0.01 0.10 0.12 -0.04 4.32 4.48 2rjiA1 THR 81 HG23 -0.02 -0.02 -0.04 -0.04 1.22 1.10 2rjiA1 CYS 82 H -0.10 0.04 -0.23 -0.55 8.50 7.66 2rjiA1 CYS 82 HA -0.01 0.03 0.41 -0.75 4.58 4.25 2rjiA1 CYS 82 HB2 -0.33 0.03 -0.02 -0.04 2.97 2.61 2rjiA1 CYS 82 HB3 -0.08 0.00 0.01 -0.04 2.97 2.87 2rjiA1 PHE 83 H 0.03 0.24 -0.46 -0.55 8.34 7.59 2rjiA1 PHE 83 HA -0.01 0.15 0.61 -0.75 4.62 4.61 2rjiA1 PHE 83 HB2 0.11 0.11 -0.00 -0.04 3.15 3.33 2rjiA1 PHE 83 HB3 0.04 0.19 0.14 -0.04 3.06 3.40 2rjiA1 PHE 83 HD2 -0.10 0.18 -0.12 -0.04 7.28 7.20 2rjiA1 PHE 83 HE2 -0.41 0.01 -0.13 -0.04 7.38 6.82 2rjiA1 PHE 83 HZ -0.01 -0.04 -0.43 -0.04 7.32 6.80 2rjiA1 ARG 84 H 0.12 0.10 -0.40 -0.55 8.46 7.73 2rjiA1 ARG 84 HA 0.10 0.19 0.36 -0.75 4.34 4.25