============================================================================= 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 2 0.900 -19.959 -5.112 6.882 -99.200 -91.000 PHE 6 1.000 -9.790 -2.856 -1.159 -99.200 -91.000 TYR 18 0.840 10.068 -7.327 1.707 -99.200 -91.000 TRP 34 1.040 -14.921 -6.517 -2.603 -99.200 -91.000 TRP6 34 1.020 -12.985 -7.198 -1.441 -99.200 -91.000 PHE 37 1.000 -11.683 1.796 -2.684 -99.200 -91.000 TYR 45 0.840 2.242 -1.794 -11.639 -99.200 -91.000 HIS 80 0.900 23.716 -3.455 -2.984 -99.200 -91.000 HIS 81 0.900 28.162 2.398 -7.703 -99.200 -91.000 HIS 82 0.900 33.858 0.872 -1.315 -99.200 -91.000 HIS 83 0.900 35.502 4.337 -9.280 -99.200 -91.000 HIS 84 0.900 39.925 -0.236 -7.403 -99.200 -91.000 HIS 85 0.900 40.787 7.618 -7.899 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jovA3 MET 1 HA 0.07 -0.12 0.18 -0.75 4.52 3.90 2jovA3 MET 1 HB2 0.02 0.03 0.04 -0.04 2.15 2.20 2jovA3 MET 1 HB3 0.03 -0.10 -0.10 -0.04 2.03 1.81 2jovA3 MET 1 HG2 0.04 -0.03 0.00 -0.04 2.63 2.60 2jovA3 MET 1 HG3 0.03 0.04 0.02 -0.04 2.56 2.61 2jovA3 MET 1 HE3 0.02 0.01 -0.00 -0.04 2.10 2.09 2jovA3 HIS 2 H 0.14 0.06 0.05 -0.55 8.41 8.11 2jovA3 HIS 2 HA 0.01 0.23 0.87 -0.75 4.63 4.99 2jovA3 HIS 2 HB2 0.03 0.06 -0.00 -0.04 3.26 3.31 2jovA3 HIS 2 HB3 0.04 -0.09 0.14 -0.04 3.20 3.25 2jovA3 HIS 2 HD2 0.03 -0.12 -0.24 -0.04 6.97 6.59 2jovA3 HIS 2 HE1 0.01 -0.01 -0.02 -0.04 7.75 7.68 2jovA3 LYS 3 H -0.25 0.25 0.07 -0.55 8.42 7.94 2jovA3 LYS 3 HA -0.13 0.06 0.12 -0.75 4.32 3.61 2jovA3 LYS 3 HB2 -0.16 0.00 0.05 -0.04 1.87 1.72 2jovA3 LYS 3 HB3 -0.12 0.07 -0.35 -0.04 1.79 1.35 2jovA3 LYS 3 HG2 -0.07 -0.11 -0.21 -0.04 1.46 1.03 2jovA3 LYS 3 HG3 -0.07 -0.04 -0.17 -0.04 1.46 1.14 2jovA3 LYS 3 HD2 -0.06 -0.02 -0.02 -0.04 1.69 1.56 2jovA3 LYS 3 HD3 -0.06 0.15 -0.00 -0.04 1.68 1.72 2jovA3 LYS 3 HE2 -0.03 -0.05 -0.03 -0.04 2.99 2.85 2jovA3 LYS 3 HE3 -0.03 0.00 -0.00 -0.04 2.99 2.93 2jovA3 ASP 4 H -0.13 0.88 0.21 -0.55 8.40 8.81 2jovA3 ASP 4 HA -0.09 0.18 0.63 -0.75 4.63 4.59 2jovA3 ASP 4 HB2 0.17 0.02 -0.26 -0.04 2.71 2.59 2jovA3 ASP 4 HB3 0.02 0.01 -0.11 -0.04 2.70 2.58 2jovA3 ILE 5 H -0.03 0.18 0.08 -0.55 8.25 7.93 2jovA3 ILE 5 HA -0.07 0.12 0.70 -0.75 4.18 4.18 2jovA3 ILE 5 HB -0.04 -0.02 0.17 -0.04 1.89 1.96 2jovA3 ILE 5 HG12 -0.04 -0.08 -0.04 -0.04 1.49 1.30 2jovA3 ILE 5 HG13 -0.03 0.03 -0.02 -0.04 1.21 1.15 2jovA3 ILE 5 HG23 -0.05 0.08 -0.11 -0.04 0.93 0.81 2jovA3 ILE 5 HD13 -0.05 0.09 -0.25 -0.04 0.88 0.63 2jovA3 PHE 6 H -0.09 0.20 0.21 -0.55 8.34 8.11 2jovA3 PHE 6 HA -0.36 0.04 0.45 -0.75 4.62 4.00 2jovA3 PHE 6 HB2 -0.62 0.02 0.07 -0.04 3.15 2.58 2jovA3 PHE 6 HB3 -0.50 -0.05 0.14 -0.04 3.06 2.61 2jovA3 PHE 6 HD2 -0.67 -0.02 -0.16 -0.04 7.28 6.38 2jovA3 PHE 6 HE2 -0.13 -0.01 -0.14 -0.04 7.38 7.06 2jovA3 PHE 6 HZ 0.13 0.02 -0.16 -0.04 7.32 7.27 2jovA3 THR 7 H -0.40 0.21 0.30 -0.55 8.28 7.84 2jovA3 THR 7 HA -0.20 0.29 1.15 -0.75 4.39 4.88 2jovA3 THR 7 HB -0.12 -0.04 0.16 -0.04 4.32 4.28 2jovA3 THR 7 HG23 -0.08 0.01 -0.04 -0.04 1.22 1.07 2jovA3 SER 8 H -0.17 0.75 0.33 -0.55 8.46 8.83 2jovA3 SER 8 HA -0.13 0.13 0.69 -0.75 4.49 4.43 2jovA3 SER 8 HB2 -0.59 -0.00 -0.33 -0.04 3.95 2.99 2jovA3 SER 8 HB3 -0.07 0.01 -0.12 -0.04 3.93 3.71 2jovA3 VAL 9 H -0.01 0.21 0.18 -0.55 8.24 8.08 2jovA3 VAL 9 HA -0.01 0.19 1.05 -0.75 4.13 4.61 2jovA3 VAL 9 HB 0.01 0.05 -0.11 -0.04 2.12 2.03 2jovA3 VAL 9 HG13 -0.01 -0.02 -0.20 -0.04 0.97 0.70 2jovA3 VAL 9 HG23 0.01 -0.01 -0.02 -0.04 0.95 0.89 2jovA3 VAL 10 H 0.01 0.62 0.31 -0.55 8.24 8.63 2jovA3 VAL 10 HA -0.01 0.19 0.97 -0.75 4.13 4.52 2jovA3 VAL 10 HB 0.02 -0.10 -0.05 -0.04 2.12 1.95 2jovA3 VAL 10 HG13 0.00 0.02 -0.07 -0.04 0.97 0.88 2jovA3 VAL 10 HG23 -0.08 0.06 0.17 -0.04 0.95 1.06 2jovA3 ARG 11 H -0.12 0.21 0.19 -0.55 8.46 8.18 2jovA3 ARG 11 HA 0.03 0.22 0.90 -0.75 4.34 4.73 2jovA3 ARG 11 HB2 -0.22 0.01 0.15 -0.04 1.90 1.81 2jovA3 ARG 11 HB3 0.15 0.07 0.07 -0.04 1.80 2.04 2jovA3 ARG 11 HG2 0.03 -0.01 0.00 -0.04 1.67 1.66 2jovA3 ARG 11 HG3 -0.03 -0.01 0.06 -0.04 1.67 1.65 2jovA3 ARG 11 HD2 0.09 -0.05 0.01 -0.04 3.22 3.23 2jovA3 ARG 11 HD3 0.24 0.01 0.02 -0.04 3.22 3.45 2jovA3 VAL 12 H 0.07 0.70 0.13 -0.55 8.24 8.60 2jovA3 VAL 12 HA 0.07 0.39 0.73 -0.75 4.13 4.57 2jovA3 VAL 12 HB 0.09 0.01 0.09 -0.04 2.12 2.26 2jovA3 VAL 12 HG13 0.07 0.02 -0.07 -0.04 0.97 0.94 2jovA3 VAL 12 HG23 0.05 -0.01 -0.31 -0.04 0.95 0.64 2jovA3 ARG 13 H 0.10 0.45 -0.34 -0.55 8.46 8.12 2jovA3 ARG 13 HA 0.08 0.14 0.89 -0.75 4.34 4.70 2jovA3 ARG 13 HB2 0.19 0.06 -0.25 -0.04 1.90 1.86 2jovA3 ARG 13 HB3 0.15 0.05 -0.13 -0.04 1.80 1.83 2jovA3 ARG 13 HG2 0.04 -0.05 -0.19 -0.04 1.67 1.42 2jovA3 ARG 13 HG3 0.02 -0.01 -0.05 -0.04 1.67 1.59 2jovA3 ARG 13 HD2 -0.13 0.01 -0.04 -0.04 3.22 3.01 2jovA3 ARG 13 HD3 -0.01 0.05 -0.02 -0.04 3.22 3.20 2jovA3 GLY 14 H 0.05 0.38 0.12 -0.55 8.43 8.44 2jovA3 GLY 14 HA2 0.04 0.10 0.37 -0.51 4.01 4.01 2jovA3 GLY 14 HA3 0.04 -0.12 0.37 -0.51 4.01 3.79 2jovA3 SER 15 H 0.04 0.14 0.08 -0.55 8.46 8.17 2jovA3 SER 15 HA 0.04 0.17 0.60 -0.75 4.49 4.55 2jovA3 SER 15 HB2 0.03 0.02 0.11 -0.04 3.95 4.07 2jovA3 SER 15 HB3 0.04 -0.00 0.25 -0.04 3.93 4.18 2jovA3 LYS 16 H 0.05 0.58 0.11 -0.55 8.42 8.61 2jovA3 LYS 16 HA 0.06 0.01 0.42 -0.75 4.32 4.06 2jovA3 LYS 16 HB2 0.10 0.11 -0.14 -0.04 1.87 1.89 2jovA3 LYS 16 HB3 0.06 0.04 -0.07 -0.04 1.79 1.78 2jovA3 LYS 16 HG2 0.06 0.09 -0.71 -0.04 1.46 0.86 2jovA3 LYS 16 HG3 0.06 -0.26 -0.77 -0.04 1.46 0.45 2jovA3 LYS 16 HD2 0.08 -0.06 -0.29 -0.04 1.69 1.37 2jovA3 LYS 16 HD3 0.10 -0.17 -0.27 -0.04 1.68 1.29 2jovA3 LYS 16 HE2 0.13 0.28 -0.07 -0.04 2.99 3.28 2jovA3 LYS 16 HE3 0.12 -0.07 -0.21 -0.04 2.99 2.80 2jovA3 LYS 17 H 0.08 0.43 0.06 -0.55 8.42 8.44 2jovA3 LYS 17 HA -0.04 0.07 0.14 -0.75 4.32 3.74 2jovA3 LYS 17 HB2 0.00 -0.03 0.03 -0.04 1.87 1.82 2jovA3 LYS 17 HB3 -0.07 0.05 0.13 -0.04 1.79 1.87 2jovA3 LYS 17 HG2 -0.24 0.01 0.16 -0.04 1.46 1.35 2jovA3 LYS 17 HG3 -0.08 -0.01 0.03 -0.04 1.46 1.35 2jovA3 LYS 17 HD2 -0.02 -0.02 -0.00 -0.04 1.69 1.61 2jovA3 LYS 17 HD3 -0.07 0.02 0.03 -0.04 1.68 1.62 2jovA3 LYS 17 HE2 -0.10 0.00 0.03 -0.04 2.99 2.89 2jovA3 LYS 17 HE3 -0.06 -0.01 0.01 -0.04 2.99 2.89 2jovA3 TYR 18 H 0.10 0.46 -0.66 -0.55 8.29 7.64 2jovA3 TYR 18 HA 0.02 0.05 0.68 -0.75 4.56 4.56 2jovA3 TYR 18 HB2 0.02 -0.04 -0.08 -0.04 3.06 2.92 2jovA3 TYR 18 HB3 0.02 0.10 0.00 -0.04 2.98 3.06 2jovA3 TYR 18 HD2 0.01 -0.07 -0.05 -0.04 7.15 7.01 2jovA3 TYR 18 HE2 0.01 -0.05 0.04 -0.04 6.85 6.82 2jovA3 ASN 19 H 0.07 0.16 0.10 -0.55 8.53 8.32 2jovA3 ASN 19 HA 0.09 0.26 0.68 -0.75 4.76 5.04 2jovA3 ASN 19 HB2 0.05 -0.04 0.12 -0.04 2.88 2.97 2jovA3 ASN 19 HB3 0.07 0.04 0.26 -0.04 2.79 3.12 2jovA3 ASN 19 HD21 0.07 0.30 0.19 -0.04 7.03 7.55 2jovA3 ASN 19 HD22 0.04 -0.07 0.05 -0.04 7.74 7.73 2jovA3 VAL 20 H 0.15 0.09 -0.38 -0.55 8.24 7.56 2jovA3 VAL 20 HA 0.05 0.34 0.88 -0.75 4.13 4.64 2jovA3 VAL 20 HB 0.05 -0.01 -0.08 -0.04 2.12 2.04 2jovA3 VAL 20 HG13 0.05 -0.00 -0.19 -0.04 0.97 0.78 2jovA3 VAL 20 HG23 0.10 -0.03 -0.02 -0.04 0.95 0.96 2jovA3 VAL 21 H 0.02 0.62 0.22 -0.55 8.24 8.56 2jovA3 VAL 21 HA -0.02 0.19 0.77 -0.75 4.13 4.31 2jovA3 VAL 21 HB 0.00 0.07 -0.17 -0.04 2.12 1.98 2jovA3 VAL 21 HG13 0.01 0.01 -0.09 -0.04 0.97 0.85 2jovA3 VAL 21 HG23 -0.03 0.02 -0.08 -0.04 0.95 0.82 2jovA3 PRO 22 HA -0.02 0.21 0.86 -0.51 4.44 4.98 2jovA3 PRO 22 HB2 -0.03 0.03 0.01 -0.04 2.28 2.24 2jovA3 PRO 22 HB3 -0.03 0.03 0.07 -0.04 2.02 2.06 2jovA3 PRO 22 HG2 -0.04 -0.10 0.12 -0.04 2.03 1.97 2jovA3 PRO 22 HG3 -0.04 0.07 0.05 -0.04 2.03 2.07 2jovA3 PRO 22 HD2 -0.06 0.08 0.23 -0.04 3.68 3.89 2jovA3 PRO 22 HD3 -0.03 0.17 0.06 -0.04 3.65 3.81 2jovA3 VAL 23 H -0.02 0.69 0.43 -0.55 8.24 8.79 2jovA3 VAL 23 HA -0.01 0.17 1.03 -0.75 4.13 4.57 2jovA3 VAL 23 HB 0.03 -0.01 -0.10 -0.04 2.12 2.00 2jovA3 VAL 23 HG13 0.02 0.02 -0.23 -0.04 0.97 0.74 2jovA3 VAL 23 HG23 0.05 -0.01 -0.20 -0.04 0.95 0.75 2jovA3 LYS 24 H -0.00 0.68 0.38 -0.55 8.42 8.93 2jovA3 LYS 24 HA -0.04 0.33 0.99 -0.75 4.32 4.84 2jovA3 LYS 24 HB2 -0.04 -0.01 0.03 -0.04 1.87 1.81 2jovA3 LYS 24 HB3 -0.04 0.01 -0.09 -0.04 1.79 1.62 2jovA3 LYS 24 HG2 -0.02 0.02 -0.03 -0.04 1.46 1.39 2jovA3 LYS 24 HG3 -0.02 -0.05 -0.15 -0.04 1.46 1.20 2jovA3 LYS 24 HD2 -0.02 -0.03 -0.12 -0.04 1.69 1.48 2jovA3 LYS 24 HD3 -0.02 0.04 -0.13 -0.04 1.68 1.53 2jovA3 LYS 24 HE2 -0.03 0.02 -0.08 -0.04 2.99 2.85 2jovA3 LYS 24 HE3 -0.03 -0.03 -0.09 -0.04 2.99 2.80 2jovA3 SER 25 H -0.03 0.23 0.09 -0.55 8.46 8.20 2jovA3 SER 25 HA -0.01 0.13 0.96 -0.75 4.49 4.82 2jovA3 SER 25 HB2 -0.08 -0.08 0.20 -0.04 3.95 3.94 2jovA3 SER 25 HB3 -0.09 0.01 0.11 -0.04 3.93 3.92 2jovA3 ASN 26 H -0.01 0.29 0.23 -0.55 8.53 8.48 2jovA3 ASN 26 HA -0.02 0.12 0.49 -0.75 4.76 4.60 2jovA3 ASN 26 HB2 -0.01 0.03 0.12 -0.04 2.88 2.98 2jovA3 ASN 26 HB3 -0.01 0.07 0.16 -0.04 2.79 2.98 2jovA3 ASN 26 HD21 -0.01 0.04 0.03 -0.04 7.03 7.05 2jovA3 ASN 26 HD22 -0.00 0.08 0.08 -0.04 7.74 7.86 2jovA3 LYS 27 H -0.03 -0.05 -0.17 -0.55 8.42 7.62 2jovA3 LYS 27 HA -0.03 0.28 0.88 -0.75 4.32 4.70 2jovA3 LYS 27 HB2 -0.01 -0.13 -0.03 -0.04 1.87 1.66 2jovA3 LYS 27 HB3 -0.02 -0.01 -0.17 -0.04 1.79 1.55 2jovA3 LYS 27 HG2 -0.01 0.02 -0.10 -0.04 1.46 1.33 2jovA3 LYS 27 HG3 -0.02 0.06 0.00 -0.04 1.46 1.46 2jovA3 LYS 27 HD2 -0.01 -0.01 -0.01 -0.04 1.69 1.62 2jovA3 LYS 27 HD3 -0.02 0.14 0.01 -0.04 1.68 1.77 2jovA3 LYS 27 HE2 -0.01 0.00 -0.07 -0.04 2.99 2.87 2jovA3 LYS 27 HE3 -0.01 -0.21 -0.16 -0.04 2.99 2.57 2jovA3 PRO 28 HA -0.08 0.11 0.20 -0.51 4.44 4.16 2jovA3 PRO 28 HB2 -0.10 -0.03 -0.23 -0.04 2.28 1.88 2jovA3 PRO 28 HB3 -0.07 0.02 -0.16 -0.04 2.02 1.76 2jovA3 PRO 28 HG2 -0.05 0.01 0.07 -0.04 2.03 2.02 2jovA3 PRO 28 HG3 -0.05 0.06 0.02 -0.04 2.03 2.01 2jovA3 PRO 28 HD2 -0.04 0.08 0.17 -0.04 3.68 3.85 2jovA3 PRO 28 HD3 -0.04 0.20 0.10 -0.04 3.65 3.87 2jovA3 VAL 29 H -0.13 0.51 0.44 -0.55 8.24 8.50 2jovA3 VAL 29 HA -0.08 0.16 0.84 -0.75 4.13 4.30 2jovA3 VAL 29 HB -0.22 -0.01 0.05 -0.04 2.12 1.91 2jovA3 VAL 29 HG13 -0.11 0.05 -0.07 -0.04 0.97 0.79 2jovA3 VAL 29 HG23 -0.42 0.01 0.13 -0.04 0.95 0.63 2jovA3 GLU 30 H -0.05 0.15 0.14 -0.55 8.60 8.28 2jovA3 GLU 30 HA -0.05 0.29 0.21 -0.75 4.29 3.99 2jovA3 GLU 30 HB2 -0.00 -0.07 0.03 -0.04 2.09 2.01 2jovA3 GLU 30 HB3 0.02 -0.01 -0.07 -0.04 1.99 1.88 2jovA3 GLU 30 HG2 -0.00 0.08 -0.09 -0.04 2.34 2.29 2jovA3 GLU 30 HG3 -0.03 0.05 -0.17 -0.04 2.34 2.15 2jovA3 ILE 31 H 0.05 0.68 0.29 -0.55 8.25 8.72 2jovA3 ILE 31 HA -0.29 0.09 0.50 -0.75 4.18 3.73 2jovA3 ILE 31 HB 0.48 -0.00 0.23 -0.04 1.89 2.55 2jovA3 ILE 31 HG12 0.20 0.12 0.22 -0.04 1.49 1.99 2jovA3 ILE 31 HG13 0.20 -0.03 -0.09 -0.04 1.21 1.25 2jovA3 ILE 31 HG23 0.16 0.05 0.04 -0.04 0.93 1.13 2jovA3 ILE 31 HD13 0.15 0.01 0.04 -0.04 0.88 1.04 2jovA3 SER 32 H 0.03 0.08 -1.04 -0.55 8.46 6.98 2jovA3 SER 32 HA 0.25 0.25 0.87 -0.75 4.49 5.11 2jovA3 SER 32 HB2 0.07 0.01 -0.03 -0.04 3.95 3.96 2jovA3 SER 32 HB3 0.10 0.04 0.14 -0.04 3.93 4.17 2jovA3 LYS 33 H -0.06 0.43 -0.04 -0.55 8.42 8.19 2jovA3 LYS 33 HA 0.07 0.19 0.73 -0.75 4.32 4.56 2jovA3 LYS 33 HB2 0.01 0.18 0.09 -0.04 1.87 2.11 2jovA3 LYS 33 HB3 0.19 -0.05 0.16 -0.04 1.79 2.05 2jovA3 LYS 33 HG2 0.02 -0.11 -0.09 -0.04 1.46 1.24 2jovA3 LYS 33 HG3 0.07 0.00 0.03 -0.04 1.46 1.53 2jovA3 LYS 33 HD2 0.03 0.07 -0.11 -0.04 1.69 1.63 2jovA3 LYS 33 HD3 0.02 0.04 -0.07 -0.04 1.68 1.63 2jovA3 LYS 33 HE2 -0.01 0.05 0.00 -0.04 2.99 2.98 2jovA3 LYS 33 HE3 -0.04 -0.08 0.04 -0.04 2.99 2.87 2jovA3 TRP 34 H 0.23 0.17 -0.42 -0.55 7.97 7.41 2jovA3 TRP 34 HA 0.16 0.08 0.30 -0.75 4.62 4.41 2jovA3 TRP 34 HB2 0.09 -0.01 0.02 -0.04 3.23 3.29 2jovA3 TRP 34 HB3 0.14 0.05 -0.05 -0.04 3.23 3.33 2jovA3 TRP 34 HD1 0.08 0.06 -0.11 -0.04 7.22 7.20 2jovA3 TRP 34 HE1 0.07 0.11 0.12 -0.04 10.20 10.46 2jovA3 TRP 34 HE3 0.32 -0.03 -0.02 -0.04 7.59 7.83 2jovA3 TRP 34 HZ2 0.04 0.01 0.02 -0.04 7.44 7.47 2jovA3 TRP 34 HZ3 -0.11 0.05 -0.01 -0.04 7.13 7.03 2jovA3 TRP 34 HH2 -0.06 0.05 0.02 -0.04 7.19 7.16 2jovA3 ILE 35 H 0.27 0.16 -0.25 -0.55 8.25 7.87 2jovA3 ILE 35 HA 0.15 0.09 0.24 -0.75 4.18 3.91 2jovA3 ILE 35 HB 0.11 0.04 0.06 -0.04 1.89 2.06 2jovA3 ILE 35 HG12 0.03 0.01 -0.31 -0.04 1.49 1.19 2jovA3 ILE 35 HG13 0.06 0.01 -0.01 -0.04 1.21 1.22 2jovA3 ILE 35 HG23 0.08 0.00 0.02 -0.04 0.93 0.99 2jovA3 ILE 35 HD13 0.03 0.01 -0.02 -0.04 0.88 0.86 2jovA3 ASP 36 H 0.04 0.13 -0.26 -0.55 8.40 7.76 2jovA3 ASP 36 HA -0.07 0.08 0.29 -0.75 4.63 4.18 2jovA3 ASP 36 HB2 -0.23 0.06 0.12 -0.04 2.71 2.62 2jovA3 ASP 36 HB3 -0.28 0.02 0.02 -0.04 2.70 2.41 2jovA3 PHE 37 H 0.01 0.44 -0.09 -0.55 8.34 8.14 2jovA3 PHE 37 HA -0.17 0.02 0.38 -0.75 4.62 4.11 2jovA3 PHE 37 HB2 -0.74 0.10 0.07 -0.04 3.15 2.54 2jovA3 PHE 37 HB3 -0.71 -0.01 -0.04 -0.04 3.06 2.26 2jovA3 PHE 37 HD2 -0.36 0.17 -0.00 -0.04 7.28 7.05 2jovA3 PHE 37 HE2 -0.20 -0.03 -0.04 -0.04 7.38 7.07 2jovA3 PHE 37 HZ -0.16 0.01 -0.05 -0.04 7.32 7.07 2jovA3 SER 38 H 0.16 0.61 -0.18 -0.55 8.46 8.50 2jovA3 SER 38 HA 0.22 0.02 0.40 -0.75 4.49 4.38 2jovA3 SER 38 HB2 0.16 0.09 0.09 -0.04 3.95 4.24 2jovA3 SER 38 HB3 0.16 -0.03 0.01 -0.04 3.93 4.03 2jovA3 ASN 39 H 0.05 0.48 -0.19 -0.55 8.53 8.33 2jovA3 ASN 39 HA 0.03 0.04 0.39 -0.75 4.76 4.47 2jovA3 ASN 39 HB2 -0.02 0.12 0.17 -0.04 2.88 3.11 2jovA3 ASN 39 HB3 0.00 -0.03 0.01 -0.04 2.79 2.73 2jovA3 ASN 39 HD21 -0.01 -0.04 -0.04 -0.04 7.03 6.89 2jovA3 ASN 39 HD22 0.02 -0.08 -0.07 -0.04 7.74 7.57 2jovA3 VAL 40 H -0.02 0.38 -0.20 -0.55 8.24 7.85 2jovA3 VAL 40 HA -0.02 0.06 0.38 -0.75 4.13 3.80 2jovA3 VAL 40 HB -0.04 0.06 0.16 -0.04 2.12 2.26 2jovA3 VAL 40 HG13 -0.03 -0.02 -0.09 -0.04 0.97 0.79 2jovA3 VAL 40 HG23 -0.14 0.08 0.05 -0.04 0.95 0.90 2jovA3 LEU 41 H 0.05 0.62 -0.03 -0.55 8.37 8.46 2jovA3 LEU 41 HA 0.01 0.04 0.40 -0.75 4.35 4.05 2jovA3 LEU 41 HB2 0.12 0.07 0.10 -0.04 1.64 1.89 2jovA3 LEU 41 HB3 0.06 -0.02 0.05 -0.04 1.64 1.69 2jovA3 LEU 41 HG 0.16 0.14 0.07 -0.04 1.64 1.97 2jovA3 LEU 41 HD13 0.33 -0.02 -0.15 -0.04 0.93 1.05 2jovA3 LEU 41 HD23 0.09 -0.02 -0.05 -0.04 0.89 0.87 2jovA3 SER 42 H 0.02 0.40 -0.38 -0.55 8.46 7.96 2jovA3 SER 42 HA -0.08 0.03 0.49 -0.75 4.49 4.18 2jovA3 SER 42 HB2 0.04 0.09 0.14 -0.04 3.95 4.18 2jovA3 SER 42 HB3 0.03 0.08 0.07 -0.04 3.93 4.07 2jovA3 ARG 43 H -0.01 0.29 -0.51 -0.55 8.46 7.68 2jovA3 ARG 43 HA 0.12 0.11 0.76 -0.75 4.34 4.58 2jovA3 ARG 43 HB2 0.02 0.12 0.15 -0.04 1.90 2.15 2jovA3 ARG 43 HB3 0.05 -0.10 0.14 -0.04 1.80 1.85 2jovA3 ARG 43 HG2 0.06 -0.05 0.02 -0.04 1.67 1.66 2jovA3 ARG 43 HG3 0.04 0.04 -0.09 -0.04 1.67 1.62 2jovA3 ARG 43 HD2 0.02 -0.07 -0.01 -0.04 3.22 3.13 2jovA3 ARG 43 HD3 0.01 0.05 -0.05 -0.04 3.22 3.19 2jovA3 LEU 44 H -0.08 0.24 -0.43 -0.55 8.37 7.55 2jovA3 LEU 44 HA 0.04 0.11 0.83 -0.75 4.35 4.58 2jovA3 LEU 44 HB2 0.00 0.03 -0.02 -0.04 1.64 1.61 2jovA3 LEU 44 HB3 -0.03 -0.00 0.22 -0.04 1.64 1.79 2jovA3 LEU 44 HG 0.01 -0.03 -0.17 -0.04 1.64 1.40 2jovA3 LEU 44 HD13 0.03 0.00 -0.08 -0.04 0.93 0.84 2jovA3 LEU 44 HD23 0.02 -0.03 -0.09 -0.04 0.89 0.75 2jovA3 TYR 45 H 0.21 0.24 -0.02 -0.55 8.29 8.16 2jovA3 TYR 45 HA 0.03 0.39 0.97 -0.75 4.56 5.19 2jovA3 TYR 45 HB2 0.02 -0.04 0.15 -0.04 3.06 3.15 2jovA3 TYR 45 HB3 0.02 -0.04 0.00 -0.04 2.98 2.93 2jovA3 TYR 45 HD2 0.02 0.02 -0.19 -0.04 7.15 6.96 2jovA3 TYR 45 HE2 0.02 0.02 -0.01 -0.04 6.85 6.84 2jovA3 VAL 46 H 0.04 0.39 0.05 -0.55 8.24 8.17 2jovA3 VAL 46 HA 0.07 0.12 0.89 -0.75 4.13 4.46 2jovA3 VAL 46 HB 0.03 -0.03 -0.06 -0.04 2.12 2.03 2jovA3 VAL 46 HG13 0.02 0.02 -0.02 -0.04 0.97 0.95 2jovA3 VAL 46 HG23 0.03 0.04 -0.05 -0.04 0.95 0.94 2jovA3 GLY 47 H 0.05 0.10 0.07 -0.55 8.43 8.11 2jovA3 GLY 47 HA2 0.06 0.10 0.71 -0.51 4.01 4.37 2jovA3 GLY 47 HA3 0.05 0.09 0.10 -0.51 4.01 3.74 2jovA3 VAL 48 H 0.04 -0.03 -0.04 -0.55 8.24 7.67 2jovA3 VAL 48 HA 0.03 0.01 0.31 -0.75 4.13 3.72 2jovA3 VAL 48 HB 0.03 0.25 -0.09 -0.04 2.12 2.26 2jovA3 VAL 48 HG13 0.02 -0.00 -0.20 -0.04 0.97 0.75 2jovA3 VAL 48 HG23 0.03 -0.04 -0.14 -0.04 0.95 0.76 2jovA3 PRO 49 HA 0.04 0.10 0.54 -0.51 4.44 4.61 2jovA3 PRO 49 HB2 0.03 0.07 0.10 -0.04 2.28 2.44 2jovA3 PRO 49 HB3 0.04 -0.02 -0.08 -0.04 2.02 1.92 2jovA3 PRO 49 HG2 0.02 0.03 0.16 -0.04 2.03 2.20 2jovA3 PRO 49 HG3 0.03 -0.00 0.12 -0.04 2.03 2.13 2jovA3 PRO 49 HD2 0.02 0.07 0.17 -0.04 3.68 3.90 2jovA3 PRO 49 HD3 0.03 0.09 0.08 -0.04 3.65 3.81 2jovA3 THR 50 H 0.02 0.24 0.14 -0.55 8.28 8.13 2jovA3 THR 50 HA 0.01 0.15 0.84 -0.75 4.39 4.63 2jovA3 THR 50 HB 0.00 0.06 0.05 -0.04 4.32 4.39 2jovA3 THR 50 HG23 0.01 -0.01 -0.17 -0.04 1.22 1.01 2jovA3 LYS 51 H -0.00 0.13 0.10 -0.55 8.42 8.09 2jovA3 LYS 51 HA -0.02 0.10 0.91 -0.75 4.32 4.56 2jovA3 LYS 51 HB2 -0.00 0.04 -0.03 -0.04 1.87 1.84 2jovA3 LYS 51 HB3 -0.01 -0.07 0.09 -0.04 1.79 1.75 2jovA3 LYS 51 HG2 -0.00 0.02 -0.13 -0.04 1.46 1.30 2jovA3 LYS 51 HG3 -0.00 0.01 -0.23 -0.04 1.46 1.20 2jovA3 LYS 51 HD2 -0.00 -0.01 -0.03 -0.04 1.69 1.60 2jovA3 LYS 51 HD3 0.00 0.00 -0.07 -0.04 1.68 1.57 2jovA3 LYS 51 HE2 0.00 0.01 -0.04 -0.04 2.99 2.91 2jovA3 LYS 51 HE3 -0.00 0.04 -0.05 -0.04 2.99 2.94 2jovA3 SER 52 H -0.02 0.05 -0.05 -0.55 8.46 7.90 2jovA3 SER 52 HA -0.02 0.05 0.22 -0.75 4.49 3.99 2jovA3 SER 52 HB2 -0.02 0.08 -0.04 -0.04 3.95 3.92 2jovA3 SER 52 HB3 -0.02 -0.05 0.07 -0.04 3.93 3.89 2jovA3 GLY 53 H -0.01 0.48 0.35 -0.55 8.43 8.71 2jovA3 GLY 53 HA2 -0.01 -0.04 0.23 -0.51 4.01 3.68 2jovA3 GLY 53 HA3 -0.01 0.12 0.64 -0.51 4.01 4.25 2jovA3 ASN 54 H -0.01 0.39 0.19 -0.55 8.53 8.56 2jovA3 ASN 54 HA 0.00 0.13 0.80 -0.75 4.76 4.94 2jovA3 ASN 54 HB2 0.00 0.00 -0.01 -0.04 2.88 2.83 2jovA3 ASN 54 HB3 -0.00 0.10 0.04 -0.04 2.79 2.89 2jovA3 ASN 54 HD21 0.01 -0.00 -0.03 -0.04 7.03 6.96 2jovA3 ASN 54 HD22 0.01 0.03 -0.33 -0.04 7.74 7.41 2jovA3 VAL 55 H 0.00 0.21 0.10 -0.55 8.24 8.00 2jovA3 VAL 55 HA 0.01 0.20 0.66 -0.75 4.13 4.24 2jovA3 VAL 55 HB 0.01 0.02 0.06 -0.04 2.12 2.16 2jovA3 VAL 55 HG13 0.01 -0.06 -0.43 -0.04 0.97 0.46 2jovA3 VAL 55 HG23 0.00 0.02 -0.09 -0.04 0.95 0.85 2jovA3 VAL 56 H 0.02 0.53 0.29 -0.55 8.24 8.53 2jovA3 VAL 56 HA 0.02 0.13 0.62 -0.75 4.13 4.15 2jovA3 VAL 56 HB 0.02 -0.00 -0.01 -0.04 2.12 2.09 2jovA3 VAL 56 HG13 0.02 0.02 -0.05 -0.04 0.97 0.91 2jovA3 VAL 56 HG23 0.03 0.03 0.04 -0.04 0.95 1.01 2jovA3 CYS 57 H 0.02 0.26 0.05 -0.55 8.50 8.28 2jovA3 CYS 57 HA 0.01 0.24 0.87 -0.75 4.58 4.95 2jovA3 CYS 57 HB2 0.02 0.08 -0.11 -0.04 2.97 2.92 2jovA3 CYS 57 HB3 0.03 -0.11 0.16 -0.04 2.97 3.02 2jovA3 LYS 58 H 0.01 0.28 -0.02 -0.55 8.42 8.13 2jovA3 LYS 58 HA 0.01 0.01 0.74 -0.75 4.32 4.33 2jovA3 LYS 58 HB2 0.01 0.06 -0.03 -0.04 1.87 1.87 2jovA3 LYS 58 HB3 0.00 0.05 0.04 -0.04 1.79 1.84 2jovA3 LYS 58 HG2 0.01 -0.07 0.00 -0.04 1.46 1.36 2jovA3 LYS 58 HG3 0.00 0.04 -0.04 -0.04 1.46 1.43 2jovA3 LYS 58 HD2 0.00 0.02 -0.11 -0.04 1.69 1.57 2jovA3 LYS 58 HD3 0.00 0.01 -0.37 -0.04 1.68 1.28 2jovA3 LYS 58 HE2 0.00 0.02 -0.05 -0.04 2.99 2.92 2jovA3 LYS 58 HE3 -0.00 0.02 -0.07 -0.04 2.99 2.89 2jovA3 ASN 59 H 0.01 0.14 -0.07 -0.55 8.53 8.07 2jovA3 ASN 59 HA 0.01 -0.11 0.15 -0.75 4.76 4.05 2jovA3 ASN 59 HB2 -0.00 0.22 -0.16 -0.04 2.88 2.90 2jovA3 ASN 59 HB3 -0.01 -0.07 0.22 -0.04 2.79 2.89 2jovA3 ASN 59 HD21 -0.01 0.01 -0.03 -0.04 7.03 6.96 2jovA3 ASN 59 HD22 -0.00 0.05 -0.06 -0.04 7.74 7.69 2jovA3 ILE 60 H 0.02 0.61 0.03 -0.55 8.25 8.36 2jovA3 ILE 60 HA -0.01 0.08 0.32 -0.75 4.18 3.82 2jovA3 ILE 60 HB 0.03 0.06 0.05 -0.04 1.89 1.99 2jovA3 ILE 60 HG12 -0.12 0.00 -0.19 -0.04 1.49 1.15 2jovA3 ILE 60 HG13 -0.04 0.01 0.03 -0.04 1.21 1.18 2jovA3 ILE 60 HG23 0.13 0.08 -0.01 -0.04 0.93 1.10 2jovA3 ILE 60 HD13 0.06 0.00 -0.04 -0.04 0.88 0.86 2jovA3 MET 61 H -0.06 0.21 0.18 -0.55 8.47 8.25 2jovA3 MET 61 HA -0.09 0.07 0.33 -0.75 4.52 4.07 2jovA3 MET 61 HB2 -0.17 0.14 -0.28 -0.04 2.15 1.80 2jovA3 MET 61 HB3 -0.15 0.03 0.15 -0.04 2.03 2.01 2jovA3 MET 61 HG2 -0.26 -0.04 -0.09 -0.04 2.63 2.20 2jovA3 MET 61 HG3 -0.54 -0.02 -0.11 -0.04 2.56 1.86 2jovA3 MET 61 HE3 -0.24 -0.01 -0.04 -0.04 2.10 1.76 2jovA3 ASN 62 H -0.03 0.36 -0.60 -0.55 8.53 7.71 2jovA3 ASN 62 HA -0.02 0.08 0.25 -0.75 4.76 4.32 2jovA3 ASN 62 HB2 -0.03 0.11 -0.29 -0.04 2.88 2.63 2jovA3 ASN 62 HB3 -0.02 -0.01 0.21 -0.04 2.79 2.93 2jovA3 ASN 62 HD21 -0.03 -0.09 -0.19 -0.04 7.03 6.68 2jovA3 ASN 62 HD22 -0.02 0.02 -0.02 -0.04 7.74 7.67 2jovA3 THR 63 H -0.02 0.31 -0.46 -0.55 8.28 7.56 2jovA3 THR 63 HA -0.01 0.25 0.81 -0.75 4.39 4.69 2jovA3 THR 63 HB -0.02 0.09 -0.05 -0.04 4.32 4.30 2jovA3 THR 63 HG23 0.04 0.04 -0.07 -0.04 1.22 1.18 2jovA3 GLY 64 H -0.00 0.05 -0.15 -0.55 8.43 7.78 2jovA3 GLY 64 HA2 0.00 0.01 0.22 -0.51 4.01 3.72 2jovA3 GLY 64 HA3 -0.00 0.25 0.61 -0.51 4.01 4.36 2jovA3 VAL 65 H 0.02 0.08 -0.17 -0.55 8.24 7.63 2jovA3 VAL 65 HA 0.01 0.13 0.73 -0.75 4.13 4.25 2jovA3 VAL 65 HB 0.11 0.02 0.06 -0.04 2.12 2.27 2jovA3 VAL 65 HG13 0.01 -0.04 -0.12 -0.04 0.97 0.78 2jovA3 VAL 65 HG23 0.04 0.02 -0.14 -0.04 0.95 0.83 2jovA3 ASP 66 H 0.01 0.17 0.21 -0.55 8.40 8.24 2jovA3 ASP 66 HA 0.02 0.20 1.13 -0.75 4.63 5.23 2jovA3 ASP 66 HB2 0.00 0.01 0.19 -0.04 2.71 2.87 2jovA3 ASP 66 HB3 0.01 0.07 -0.02 -0.04 2.70 2.71 2jovA3 ILE 67 H 0.04 0.56 0.25 -0.55 8.25 8.55 2jovA3 ILE 67 HA 0.03 0.27 0.76 -0.75 4.18 4.49 2jovA3 ILE 67 HB 0.05 -0.12 0.25 -0.04 1.89 2.03 2jovA3 ILE 67 HG12 0.09 -0.01 0.04 -0.04 1.49 1.57 2jovA3 ILE 67 HG13 0.13 0.01 -0.00 -0.04 1.21 1.30 2jovA3 ILE 67 HG23 0.07 0.02 -0.13 -0.04 0.93 0.85 2jovA3 ILE 67 HD13 0.09 -0.00 -0.13 -0.04 0.88 0.80 2jovA3 ILE 68 H 0.01 0.57 0.41 -0.55 8.25 8.69 2jovA3 ILE 68 HA 0.01 0.36 1.08 -0.75 4.18 4.88 2jovA3 ILE 68 HB -0.00 -0.02 -0.24 -0.04 1.89 1.59 2jovA3 ILE 68 HG12 -0.00 0.09 0.04 -0.04 1.49 1.58 2jovA3 ILE 68 HG13 -0.01 -0.07 -0.08 -0.04 1.21 1.00 2jovA3 ILE 68 HG23 0.00 0.00 -0.42 -0.04 0.93 0.48 2jovA3 ILE 68 HD13 -0.01 -0.00 -0.12 -0.04 0.88 0.71 2jovA3 CYS 69 H 0.00 0.61 0.34 -0.55 8.50 8.90 2jovA3 CYS 69 HA -0.01 0.22 1.05 -0.75 4.58 5.09 2jovA3 CYS 69 HB2 -0.01 0.05 0.05 -0.04 2.97 3.03 2jovA3 CYS 69 HB3 -0.01 0.05 -0.01 -0.04 2.97 2.95 2jovA3 THR 70 H -0.02 0.53 0.27 -0.55 8.28 8.51 2jovA3 THR 70 HA -0.02 -0.07 0.89 -0.75 4.39 4.44 2jovA3 THR 70 HB -0.02 0.00 -0.06 -0.04 4.32 4.21 2jovA3 THR 70 HG23 -0.03 0.04 -0.07 -0.04 1.22 1.12 2jovA3 LYS 71 H -0.04 0.11 -0.11 -0.55 8.42 7.82 2jovA3 LYS 71 HA -0.07 0.18 0.94 -0.75 4.32 4.62 2jovA3 LYS 71 HB2 -0.08 -0.02 0.07 -0.04 1.87 1.80 2jovA3 LYS 71 HB3 -0.09 0.01 0.03 -0.04 1.79 1.69 2jovA3 LYS 71 HG2 -0.24 0.14 -0.14 -0.04 1.46 1.17 2jovA3 LYS 71 HG3 -0.14 -0.05 0.12 -0.04 1.46 1.34 2jovA3 LYS 71 HD2 -0.12 -0.05 0.04 -0.04 1.69 1.52 2jovA3 LYS 71 HD3 -0.23 0.08 0.04 -0.04 1.68 1.52 2jovA3 LYS 71 HE2 -0.20 -0.02 0.03 -0.04 2.99 2.75 2jovA3 LYS 71 HE3 -0.65 0.06 0.03 -0.04 2.99 2.39 2jovA3 ASN 72 H -0.09 0.15 0.13 -0.55 8.53 8.18 2jovA3 ASN 72 HA -0.04 0.24 0.92 -0.75 4.76 5.12 2jovA3 ASN 72 HB2 -0.04 -0.01 0.14 -0.04 2.88 2.93 2jovA3 ASN 72 HB3 -0.02 0.06 -0.00 -0.04 2.79 2.78 2jovA3 ASN 72 HD21 -0.02 0.02 0.03 -0.04 7.03 7.02 2jovA3 ASN 72 HD22 -0.01 0.06 0.01 -0.04 7.74 7.76 2jovA3 LEU 73 H -0.02 0.96 0.29 -0.55 8.37 9.05 2jovA3 LEU 73 HA -0.04 0.18 0.83 -0.75 4.35 4.57 2jovA3 LEU 73 HB2 0.02 -0.17 0.21 -0.04 1.64 1.66 2jovA3 LEU 73 HB3 0.08 0.00 -0.08 -0.04 1.64 1.61 2jovA3 LEU 73 HG 0.03 0.06 -0.11 -0.04 1.64 1.58 2jovA3 LEU 73 HD13 -0.15 0.01 -0.26 -0.04 0.93 0.50 2jovA3 LEU 73 HD23 -0.03 -0.05 -0.20 -0.04 0.89 0.57 2jovA3 PRO 74 HA 0.05 0.06 0.55 -0.51 4.44 4.59 2jovA3 PRO 74 HB2 0.10 0.01 -0.02 -0.04 2.28 2.33 2jovA3 PRO 74 HB3 0.07 0.02 0.08 -0.04 2.02 2.15 2jovA3 PRO 74 HG2 0.21 0.03 0.07 -0.04 2.03 2.30 2jovA3 PRO 74 HG3 0.09 0.05 0.02 -0.04 2.03 2.15 2jovA3 PRO 74 HD2 0.36 0.02 0.16 -0.04 3.68 4.18 2jovA3 PRO 74 HD3 0.06 0.36 0.29 -0.04 3.65 4.32 2jovA3 LYS 75 H 0.04 0.11 0.20 -0.55 8.42 8.21 2jovA3 LYS 75 HA 0.05 0.14 0.83 -0.75 4.32 4.58 2jovA3 LYS 75 HB2 0.03 0.02 0.15 -0.04 1.87 2.03 2jovA3 LYS 75 HB3 0.02 0.03 0.12 -0.04 1.79 1.92 2jovA3 LYS 75 HG2 0.03 -0.07 0.20 -0.04 1.46 1.59 2jovA3 LYS 75 HG3 0.03 0.12 0.22 -0.04 1.46 1.79 2jovA3 LYS 75 HD2 0.02 0.00 0.09 -0.04 1.69 1.76 2jovA3 LYS 75 HD3 0.01 0.01 0.07 -0.04 1.68 1.73 2jovA3 LYS 75 HE2 0.02 -0.02 0.09 -0.04 2.99 3.05 2jovA3 LYS 75 HE3 0.02 -0.03 0.05 -0.04 2.99 2.99 2jovA3 ASP 76 H 0.05 0.25 0.13 -0.55 8.40 8.28 2jovA3 ASP 76 HA 0.09 0.11 0.53 -0.75 4.63 4.60 2jovA3 ASP 76 HB2 0.20 -0.01 0.07 -0.04 2.71 2.92 2jovA3 ASP 76 HB3 0.10 0.00 -0.02 -0.04 2.70 2.74 2jovA3 SER 77 H -0.21 0.18 0.13 -0.55 8.46 8.01 2jovA3 SER 77 HA -0.12 0.23 0.97 -0.75 4.49 4.81 2jovA3 SER 77 HB2 -0.18 0.12 -0.00 -0.04 3.95 3.84 2jovA3 SER 77 HB3 -0.63 0.02 0.10 -0.04 3.93 3.37 2jovA3 LEU 78 H -0.08 0.27 0.12 -0.55 8.37 8.13 2jovA3 LEU 78 HA 0.04 0.10 0.40 -0.75 4.35 4.13 2jovA3 LEU 78 HB2 -0.04 0.01 0.09 -0.04 1.64 1.65 2jovA3 LEU 78 HB3 0.01 0.05 0.12 -0.04 1.64 1.78 2jovA3 LEU 78 HG -0.01 0.01 0.05 -0.04 1.64 1.65 2jovA3 LEU 78 HD13 0.01 0.01 0.03 -0.04 0.93 0.94 2jovA3 LEU 78 HD23 0.05 0.01 -0.00 -0.04 0.89 0.91 2jovA3 GLU 79 H -0.17 0.00 -0.59 -0.55 8.60 7.29 2jovA3 GLU 79 HA -0.20 0.25 0.42 -0.75 4.29 4.00 2jovA3 GLU 79 HB2 -0.17 -0.03 -0.01 -0.04 2.09 1.84 2jovA3 GLU 79 HB3 -0.16 0.01 -0.05 -0.04 1.99 1.75 2jovA3 GLU 79 HG2 -0.26 0.01 0.03 -0.04 2.34 2.09 2jovA3 GLU 79 HG3 -0.41 0.03 -0.00 -0.04 2.34 1.92 2jovA3 HIS 80 H -0.09 0.31 -0.58 -0.55 8.41 7.51 2jovA3 HIS 80 HA 0.03 0.04 0.45 -0.75 4.63 4.40 2jovA3 HIS 80 HB2 0.09 0.02 0.06 -0.04 3.26 3.39 2jovA3 HIS 80 HB3 0.06 -0.01 -0.02 -0.04 3.20 3.19 2jovA3 HIS 80 HD2 0.04 -0.01 0.04 -0.04 6.97 7.00 2jovA3 HIS 80 HE1 0.01 0.02 0.02 -0.04 7.75 7.76 2jovA3 HIS 81 H 0.19 0.21 -0.28 -0.55 8.41 7.99 2jovA3 HIS 81 HA 0.10 0.17 0.90 -0.75 4.63 5.05 2jovA3 HIS 81 HB2 0.05 0.00 -0.00 -0.04 3.26 3.27 2jovA3 HIS 81 HB3 0.06 -0.01 -0.01 -0.04 3.20 3.19 2jovA3 HIS 81 HD2 0.06 -0.03 0.10 -0.04 6.97 7.06 2jovA3 HIS 81 HE1 0.06 -0.02 0.03 -0.04 7.75 7.78 2jovA3 HIS 82 H 0.18 0.23 -0.04 -0.55 8.41 8.24 2jovA3 HIS 82 HA -0.05 0.15 0.88 -0.75 4.63 4.85 2jovA3 HIS 82 HB2 0.01 0.14 -0.02 -0.04 3.26 3.36 2jovA3 HIS 82 HB3 0.05 -0.03 0.13 -0.04 3.20 3.31 2jovA3 HIS 82 HD2 0.02 0.01 -0.11 -0.04 6.97 6.85 2jovA3 HIS 82 HE1 0.02 -0.02 -0.03 -0.04 7.75 7.67 2jovA3 HIS 83 H 0.24 0.23 0.03 -0.55 8.41 8.36 2jovA3 HIS 83 HA 0.07 0.07 0.48 -0.75 4.63 4.49 2jovA3 HIS 83 HB2 0.09 0.02 0.03 -0.04 3.26 3.36 2jovA3 HIS 83 HB3 0.04 -0.03 0.14 -0.04 3.20 3.31 2jovA3 HIS 83 HD2 0.03 -0.01 -0.02 -0.04 6.97 6.92 2jovA3 HIS 83 HE1 -0.13 0.00 -0.04 -0.04 7.75 7.55 2jovA3 HIS 84 H 0.20 0.23 0.23 -0.55 8.41 8.52 2jovA3 HIS 84 HA -0.05 0.02 0.56 -0.75 4.63 4.41 2jovA3 HIS 84 HB2 -0.04 0.01 0.05 -0.04 3.26 3.24 2jovA3 HIS 84 HB3 -0.07 0.05 0.11 -0.04 3.20 3.24 2jovA3 HIS 84 HD2 0.01 0.03 0.12 -0.04 6.97 7.08 2jovA3 HIS 84 HE1 0.03 -0.01 -0.02 -0.04 7.75 7.71 2jovA3 HIS 85 H 0.09 0.11 0.09 -0.55 8.41 8.16 2jovA3 HIS 85 HA -0.05 0.12 0.23 -0.75 4.63 4.19 2jovA3 HIS 85 HB2 -0.18 0.15 -0.26 -0.04 3.26 2.93 2jovA3 HIS 85 HB3 -0.13 0.01 -0.05 -0.04 3.20 2.99 2jovA3 HIS 85 HD2 -0.05 0.03 0.04 -0.04 6.97 6.95 2jovA3 HIS 85 HE1 -0.04 -0.01 0.01 -0.04 7.75 7.66