============================================================================= 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 -23.753 -4.135 8.774 -99.200 -91.000 PHE 6 1.000 -9.632 -2.025 -1.510 -99.200 -91.000 TYR 18 0.840 9.867 -6.045 1.336 -99.200 -91.000 TRP 34 1.040 -13.929 -4.486 -0.817 -99.200 -91.000 TRP6 34 1.020 -12.119 -5.990 -0.643 -99.200 -91.000 PHE 37 1.000 -11.706 2.645 -3.069 -99.200 -91.000 TYR 45 0.840 3.167 -1.005 -11.699 -99.200 -91.000 HIS 80 0.900 21.970 -5.590 11.225 -99.200 -91.000 HIS 81 0.900 16.386 0.930 16.705 -99.200 -91.000 HIS 82 0.900 10.617 -3.834 13.235 -99.200 -91.000 HIS 83 0.900 12.011 -5.821 20.314 -99.200 -91.000 HIS 84 0.900 14.906 -13.022 17.013 -99.200 -91.000 HIS 85 0.900 6.583 -8.562 16.508 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jovA6 MET 1 HA -0.19 -0.03 0.15 -0.75 4.52 3.69 2jovA6 MET 1 HB2 -0.02 -0.02 -0.08 -0.04 2.15 1.99 2jovA6 MET 1 HB3 -0.02 -0.08 0.05 -0.04 2.03 1.93 2jovA6 MET 1 HG2 -0.05 0.01 0.04 -0.04 2.63 2.59 2jovA6 MET 1 HG3 -0.04 0.02 0.02 -0.04 2.56 2.53 2jovA6 MET 1 HE3 0.01 -0.00 0.02 -0.04 2.10 2.09 2jovA6 HIS 2 H -0.06 0.07 0.06 -0.55 8.41 7.94 2jovA6 HIS 2 HA 0.02 0.13 0.58 -0.75 4.63 4.60 2jovA6 HIS 2 HB2 0.01 -0.07 0.16 -0.04 3.26 3.33 2jovA6 HIS 2 HB3 0.02 0.06 -0.01 -0.04 3.20 3.22 2jovA6 HIS 2 HD2 -0.00 -0.02 0.04 -0.04 6.97 6.94 2jovA6 HIS 2 HE1 0.00 0.01 -0.02 -0.04 7.75 7.70 2jovA6 LYS 3 H 0.09 0.23 0.21 -0.55 8.42 8.40 2jovA6 LYS 3 HA 0.09 0.03 0.85 -0.75 4.32 4.54 2jovA6 LYS 3 HB2 0.06 -0.02 0.07 -0.04 1.87 1.94 2jovA6 LYS 3 HB3 0.08 0.02 -0.32 -0.04 1.79 1.52 2jovA6 LYS 3 HG2 0.05 -0.14 -0.39 -0.04 1.46 0.94 2jovA6 LYS 3 HG3 0.03 0.10 -0.15 -0.04 1.46 1.40 2jovA6 LYS 3 HD2 0.03 -0.00 -0.06 -0.04 1.69 1.61 2jovA6 LYS 3 HD3 0.04 0.26 -0.24 -0.04 1.68 1.70 2jovA6 LYS 3 HE2 0.02 0.04 -0.03 -0.04 2.99 2.98 2jovA6 LYS 3 HE3 0.02 -0.17 -0.11 -0.04 2.99 2.69 2jovA6 ASP 4 H 0.16 0.34 0.29 -0.55 8.40 8.64 2jovA6 ASP 4 HA 0.12 0.22 0.80 -0.75 4.63 5.02 2jovA6 ASP 4 HB2 0.18 -0.02 0.10 -0.04 2.71 2.93 2jovA6 ASP 4 HB3 0.12 0.03 -0.03 -0.04 2.70 2.78 2jovA6 ILE 5 H 0.17 0.19 0.11 -0.55 8.25 8.17 2jovA6 ILE 5 HA 0.14 0.11 0.90 -0.75 4.18 4.58 2jovA6 ILE 5 HB 0.10 -0.02 0.13 -0.04 1.89 2.06 2jovA6 ILE 5 HG12 0.08 -0.06 -0.14 -0.04 1.49 1.33 2jovA6 ILE 5 HG13 0.06 0.04 -0.05 -0.04 1.21 1.22 2jovA6 ILE 5 HG23 0.06 0.03 -0.18 -0.04 0.93 0.79 2jovA6 ILE 5 HD13 0.07 0.06 -0.24 -0.04 0.88 0.73 2jovA6 PHE 6 H 0.20 0.17 0.11 -0.55 8.34 8.26 2jovA6 PHE 6 HA -0.27 0.09 0.54 -0.75 4.62 4.23 2jovA6 PHE 6 HB2 -0.37 -0.03 -0.04 -0.04 3.15 2.67 2jovA6 PHE 6 HB3 -0.10 -0.02 0.07 -0.04 3.06 2.97 2jovA6 PHE 6 HD2 -1.51 -0.03 -0.17 -0.04 7.28 5.52 2jovA6 PHE 6 HE2 -0.46 0.04 -0.13 -0.04 7.38 6.78 2jovA6 PHE 6 HZ -0.16 0.02 -0.30 -0.04 7.32 6.83 2jovA6 THR 7 H -0.65 0.24 0.22 -0.55 8.28 7.55 2jovA6 THR 7 HA -0.36 0.18 0.81 -0.75 4.39 4.27 2jovA6 THR 7 HB -0.08 -0.05 -0.07 -0.04 4.32 4.08 2jovA6 THR 7 HG23 0.02 0.01 0.03 -0.04 1.22 1.23 2jovA6 SER 8 H -0.29 0.51 0.24 -0.55 8.46 8.38 2jovA6 SER 8 HA -0.17 0.13 0.63 -0.75 4.49 4.33 2jovA6 SER 8 HB2 -0.24 -0.01 -0.15 -0.04 3.95 3.50 2jovA6 SER 8 HB3 -0.12 0.01 0.11 -0.04 3.93 3.89 2jovA6 VAL 9 H -0.06 0.18 0.15 -0.55 8.24 7.96 2jovA6 VAL 9 HA -0.05 0.22 1.09 -0.75 4.13 4.63 2jovA6 VAL 9 HB -0.02 -0.03 -0.08 -0.04 2.12 1.95 2jovA6 VAL 9 HG13 -0.01 -0.00 0.02 -0.04 0.97 0.93 2jovA6 VAL 9 HG23 -0.01 0.00 -0.32 -0.04 0.95 0.58 2jovA6 VAL 10 H -0.05 0.74 0.33 -0.55 8.24 8.71 2jovA6 VAL 10 HA -0.08 0.24 0.97 -0.75 4.13 4.50 2jovA6 VAL 10 HB -0.06 -0.10 -0.09 -0.04 2.12 1.83 2jovA6 VAL 10 HG13 -0.06 0.02 -0.13 -0.04 0.97 0.77 2jovA6 VAL 10 HG23 -0.11 0.07 0.14 -0.04 0.95 1.00 2jovA6 ARG 11 H -0.21 0.29 0.22 -0.55 8.46 8.21 2jovA6 ARG 11 HA -0.07 0.10 0.78 -0.75 4.34 4.40 2jovA6 ARG 11 HB2 -0.67 0.04 0.15 -0.04 1.90 1.38 2jovA6 ARG 11 HB3 -0.13 0.07 0.05 -0.04 1.80 1.75 2jovA6 ARG 11 HG2 -0.09 -0.03 -0.01 -0.04 1.67 1.51 2jovA6 ARG 11 HG3 -0.21 -0.02 0.07 -0.04 1.67 1.47 2jovA6 ARG 11 HD2 -0.54 0.05 -0.01 -0.04 3.22 2.68 2jovA6 ARG 11 HD3 -0.01 -0.02 -0.00 -0.04 3.22 3.15 2jovA6 VAL 12 H 0.01 0.62 0.25 -0.55 8.24 8.57 2jovA6 VAL 12 HA 0.00 0.26 0.58 -0.75 4.13 4.22 2jovA6 VAL 12 HB 0.06 0.06 -0.25 -0.04 2.12 1.95 2jovA6 VAL 12 HG13 0.01 0.02 -0.18 -0.04 0.97 0.77 2jovA6 VAL 12 HG23 0.02 -0.02 -0.38 -0.04 0.95 0.52 2jovA6 ARG 13 H 0.05 0.48 -0.07 -0.55 8.46 8.37 2jovA6 ARG 13 HA 0.11 0.21 0.79 -0.75 4.34 4.70 2jovA6 ARG 13 HB2 0.22 0.03 -0.26 -0.04 1.90 1.86 2jovA6 ARG 13 HB3 0.09 -0.08 -0.44 -0.04 1.80 1.32 2jovA6 ARG 13 HG2 0.04 -0.06 -0.15 -0.04 1.67 1.46 2jovA6 ARG 13 HG3 0.06 -0.03 0.04 -0.04 1.67 1.69 2jovA6 ARG 13 HD2 0.00 -0.05 -0.01 -0.04 3.22 3.11 2jovA6 ARG 13 HD3 0.06 0.02 -0.03 -0.04 3.22 3.23 2jovA6 GLY 14 H 0.04 0.14 0.10 -0.55 8.43 8.17 2jovA6 GLY 14 HA2 0.02 -0.00 0.31 -0.51 4.01 3.83 2jovA6 GLY 14 HA3 0.02 0.12 0.73 -0.51 4.01 4.37 2jovA6 SER 15 H 0.02 0.09 0.14 -0.55 8.46 8.15 2jovA6 SER 15 HA 0.02 0.11 0.64 -0.75 4.49 4.50 2jovA6 SER 15 HB2 0.01 0.06 0.08 -0.04 3.95 4.05 2jovA6 SER 15 HB3 0.01 -0.02 0.12 -0.04 3.93 4.00 2jovA6 LYS 16 H 0.03 0.36 0.32 -0.55 8.42 8.58 2jovA6 LYS 16 HA 0.04 0.20 0.48 -0.75 4.32 4.29 2jovA6 LYS 16 HB2 0.10 -0.16 0.07 -0.04 1.87 1.84 2jovA6 LYS 16 HB3 0.04 0.11 0.05 -0.04 1.79 1.95 2jovA6 LYS 16 HG2 0.05 -0.04 -0.29 -0.04 1.46 1.15 2jovA6 LYS 16 HG3 0.04 -0.06 -0.77 -0.04 1.46 0.63 2jovA6 LYS 16 HD2 0.05 0.02 -0.06 -0.04 1.69 1.65 2jovA6 LYS 16 HD3 0.10 -0.37 -0.21 -0.04 1.68 1.16 2jovA6 LYS 16 HE2 0.08 -0.13 -0.33 -0.04 2.99 2.57 2jovA6 LYS 16 HE3 0.05 -0.08 -0.69 -0.04 2.99 2.23 2jovA6 LYS 17 H 0.10 0.26 0.09 -0.55 8.42 8.31 2jovA6 LYS 17 HA 0.01 0.23 0.92 -0.75 4.32 4.73 2jovA6 LYS 17 HB2 0.02 0.03 0.12 -0.04 1.87 2.01 2jovA6 LYS 17 HB3 -0.05 -0.02 0.22 -0.04 1.79 1.90 2jovA6 LYS 17 HG2 -0.01 0.01 0.03 -0.04 1.46 1.45 2jovA6 LYS 17 HG3 0.01 -0.00 -0.28 -0.04 1.46 1.15 2jovA6 LYS 17 HD2 -0.02 -0.02 0.02 -0.04 1.69 1.63 2jovA6 LYS 17 HD3 -0.01 -0.02 -0.01 -0.04 1.68 1.60 2jovA6 LYS 17 HE2 0.01 0.03 -0.04 -0.04 2.99 2.94 2jovA6 LYS 17 HE3 0.01 0.02 -0.00 -0.04 2.99 2.98 2jovA6 TYR 18 H 0.13 0.21 -0.24 -0.55 8.29 7.85 2jovA6 TYR 18 HA -0.01 0.16 0.76 -0.75 4.56 4.71 2jovA6 TYR 18 HB2 -0.01 -0.04 -0.10 -0.04 3.06 2.87 2jovA6 TYR 18 HB3 -0.01 0.01 -0.17 -0.04 2.98 2.77 2jovA6 TYR 18 HD2 -0.02 -0.02 -0.11 -0.04 7.15 6.96 2jovA6 TYR 18 HE2 -0.03 -0.00 0.02 -0.04 6.85 6.79 2jovA6 ASN 19 H 0.10 0.07 0.14 -0.55 8.53 8.29 2jovA6 ASN 19 HA 0.06 0.32 1.00 -0.75 4.76 5.39 2jovA6 ASN 19 HB2 0.01 -0.04 0.12 -0.04 2.88 2.92 2jovA6 ASN 19 HB3 0.02 0.02 0.01 -0.04 2.79 2.80 2jovA6 ASN 19 HD21 -0.02 -0.02 -0.03 -0.04 7.03 6.93 2jovA6 ASN 19 HD22 -0.02 0.01 -0.07 -0.04 7.74 7.62 2jovA6 VAL 20 H 0.09 0.06 0.21 -0.55 8.24 8.05 2jovA6 VAL 20 HA 0.01 0.25 1.05 -0.75 4.13 4.69 2jovA6 VAL 20 HB -0.00 0.03 -0.11 -0.04 2.12 2.00 2jovA6 VAL 20 HG13 -0.01 -0.01 -0.25 -0.04 0.97 0.66 2jovA6 VAL 20 HG23 0.02 -0.02 -0.02 -0.04 0.95 0.89 2jovA6 VAL 21 H -0.02 0.85 0.31 -0.55 8.24 8.83 2jovA6 VAL 21 HA -0.00 0.20 0.96 -0.75 4.13 4.53 2jovA6 VAL 21 HB -0.06 -0.01 -0.20 -0.04 2.12 1.81 2jovA6 VAL 21 HG13 -0.05 0.02 -0.12 -0.04 0.97 0.78 2jovA6 VAL 21 HG23 -0.09 0.02 -0.07 -0.04 0.95 0.77 2jovA6 PRO 22 HA -0.05 0.19 0.80 -0.51 4.44 4.87 2jovA6 PRO 22 HB2 -0.03 0.05 -0.01 -0.04 2.28 2.24 2jovA6 PRO 22 HB3 -0.02 0.02 0.06 -0.04 2.02 2.03 2jovA6 PRO 22 HG2 -0.03 -0.05 0.12 -0.04 2.03 2.03 2jovA6 PRO 22 HG3 -0.01 0.06 0.06 -0.04 2.03 2.10 2jovA6 PRO 22 HD2 -0.04 0.06 0.25 -0.04 3.68 3.91 2jovA6 PRO 22 HD3 0.00 0.18 0.14 -0.04 3.65 3.92 2jovA6 VAL 23 H -0.08 0.76 0.48 -0.55 8.24 8.85 2jovA6 VAL 23 HA -0.05 0.11 1.03 -0.75 4.13 4.47 2jovA6 VAL 23 HB -0.04 0.03 -0.10 -0.04 2.12 1.96 2jovA6 VAL 23 HG13 -0.05 0.01 -0.21 -0.04 0.97 0.68 2jovA6 VAL 23 HG23 -0.07 0.00 -0.16 -0.04 0.95 0.69 2jovA6 LYS 24 H -0.03 0.77 0.36 -0.55 8.42 8.96 2jovA6 LYS 24 HA -0.08 0.20 0.97 -0.75 4.32 4.66 2jovA6 LYS 24 HB2 -0.01 -0.02 0.08 -0.04 1.87 1.89 2jovA6 LYS 24 HB3 -0.03 -0.00 -0.21 -0.04 1.79 1.51 2jovA6 LYS 24 HG2 -0.02 0.08 -0.08 -0.04 1.46 1.40 2jovA6 LYS 24 HG3 -0.00 -0.01 -0.39 -0.04 1.46 1.02 2jovA6 LYS 24 HD2 -0.01 -0.03 -0.12 -0.04 1.69 1.49 2jovA6 LYS 24 HD3 -0.00 -0.03 -0.14 -0.04 1.68 1.47 2jovA6 LYS 24 HE2 0.01 -0.03 -0.06 -0.04 2.99 2.87 2jovA6 LYS 24 HE3 0.01 -0.03 -0.06 -0.04 2.99 2.86 2jovA6 SER 25 H 0.03 0.23 0.16 -0.55 8.46 8.34 2jovA6 SER 25 HA 0.04 0.09 0.99 -0.75 4.49 4.85 2jovA6 SER 25 HB2 0.11 -0.08 0.13 -0.04 3.95 4.06 2jovA6 SER 25 HB3 0.09 0.06 0.10 -0.04 3.93 4.15 2jovA6 ASN 26 H 0.02 0.25 0.22 -0.55 8.53 8.47 2jovA6 ASN 26 HA 0.02 0.11 0.56 -0.75 4.76 4.70 2jovA6 ASN 26 HB2 0.01 0.03 0.09 -0.04 2.88 2.96 2jovA6 ASN 26 HB3 0.00 0.06 0.17 -0.04 2.79 2.98 2jovA6 ASN 26 HD21 0.00 0.06 0.04 -0.04 7.03 7.09 2jovA6 ASN 26 HD22 0.00 -0.00 0.11 -0.04 7.74 7.81 2jovA6 LYS 27 H 0.04 -0.05 0.01 -0.55 8.42 7.86 2jovA6 LYS 27 HA 0.04 0.28 0.89 -0.75 4.32 4.77 2jovA6 LYS 27 HB2 0.03 -0.12 0.00 -0.04 1.87 1.74 2jovA6 LYS 27 HB3 0.03 0.12 0.02 -0.04 1.79 1.93 2jovA6 LYS 27 HG2 0.02 0.09 -0.05 -0.04 1.46 1.48 2jovA6 LYS 27 HG3 0.02 -0.14 -0.22 -0.04 1.46 1.07 2jovA6 LYS 27 HD2 0.02 0.04 -0.03 -0.04 1.69 1.68 2jovA6 LYS 27 HD3 0.01 0.00 -0.03 -0.04 1.68 1.63 2jovA6 LYS 27 HE2 0.01 -0.11 0.04 -0.04 2.99 2.90 2jovA6 LYS 27 HE3 0.02 -0.08 -0.16 -0.04 2.99 2.73 2jovA6 PRO 28 HA 0.09 0.07 0.32 -0.51 4.44 4.41 2jovA6 PRO 28 HB2 0.07 0.01 -0.21 -0.04 2.28 2.11 2jovA6 PRO 28 HB3 0.07 0.02 -0.13 -0.04 2.02 1.94 2jovA6 PRO 28 HG2 0.05 0.01 0.06 -0.04 2.03 2.11 2jovA6 PRO 28 HG3 0.05 0.05 0.04 -0.04 2.03 2.13 2jovA6 PRO 28 HD2 0.04 0.07 0.18 -0.04 3.68 3.93 2jovA6 PRO 28 HD3 0.04 0.18 0.14 -0.04 3.65 3.97 2jovA6 VAL 29 H 0.13 0.64 0.36 -0.55 8.24 8.81 2jovA6 VAL 29 HA 0.05 0.21 0.82 -0.75 4.13 4.46 2jovA6 VAL 29 HB 0.00 -0.02 -0.12 -0.04 2.12 1.93 2jovA6 VAL 29 HG13 -0.07 -0.03 0.04 -0.04 0.97 0.87 2jovA6 VAL 29 HG23 0.16 0.02 0.02 -0.04 0.95 1.11 2jovA6 GLU 30 H -0.03 0.17 0.14 -0.55 8.60 8.34 2jovA6 GLU 30 HA 0.08 0.24 1.01 -0.75 4.29 4.87 2jovA6 GLU 30 HB2 -0.02 -0.03 0.13 -0.04 2.09 2.12 2jovA6 GLU 30 HB3 0.02 -0.02 0.07 -0.04 1.99 2.01 2jovA6 GLU 30 HG2 0.03 0.11 -0.15 -0.04 2.34 2.29 2jovA6 GLU 30 HG3 0.01 0.00 -0.05 -0.04 2.34 2.26 2jovA6 ILE 31 H 0.12 0.34 0.19 -0.55 8.25 8.34 2jovA6 ILE 31 HA 0.68 0.07 0.29 -0.75 4.18 4.47 2jovA6 ILE 31 HB 0.00 0.07 0.13 -0.04 1.89 2.05 2jovA6 ILE 31 HG12 -0.10 -0.01 -0.03 -0.04 1.49 1.30 2jovA6 ILE 31 HG13 -0.60 -0.01 0.09 -0.04 1.21 0.65 2jovA6 ILE 31 HG23 0.01 0.03 0.00 -0.04 0.93 0.93 2jovA6 ILE 31 HD13 -0.23 0.02 0.01 -0.04 0.88 0.64 2jovA6 SER 32 H 0.04 0.07 -0.51 -0.55 8.46 7.52 2jovA6 SER 32 HA 0.02 0.10 0.37 -0.75 4.49 4.22 2jovA6 SER 32 HB2 -0.02 0.02 -0.01 -0.04 3.95 3.90 2jovA6 SER 32 HB3 -0.01 0.06 0.06 -0.04 3.93 3.99 2jovA6 LYS 33 H -0.07 0.53 -0.28 -0.55 8.42 8.05 2jovA6 LYS 33 HA -0.15 0.17 0.76 -0.75 4.32 4.34 2jovA6 LYS 33 HB2 -0.56 0.09 0.09 -0.04 1.87 1.44 2jovA6 LYS 33 HB3 -0.76 -0.05 0.16 -0.04 1.79 1.10 2jovA6 LYS 33 HG2 -0.15 0.04 -0.05 -0.04 1.46 1.27 2jovA6 LYS 33 HG3 -0.15 -0.04 -0.08 -0.04 1.46 1.15 2jovA6 LYS 33 HD2 -0.08 0.05 -0.00 -0.04 1.69 1.62 2jovA6 LYS 33 HD3 -0.20 -0.01 0.02 -0.04 1.68 1.45 2jovA6 LYS 33 HE2 0.04 0.09 0.01 -0.04 2.99 3.09 2jovA6 LYS 33 HE3 -0.35 -0.08 0.01 -0.04 2.99 2.53 2jovA6 TRP 34 H 0.18 0.53 -0.41 -0.55 7.97 7.72 2jovA6 TRP 34 HA -0.15 0.04 0.39 -0.75 4.62 4.15 2jovA6 TRP 34 HB2 0.01 0.36 0.21 -0.04 3.23 3.77 2jovA6 TRP 34 HB3 0.10 0.02 -0.04 -0.04 3.23 3.27 2jovA6 TRP 34 HD1 0.03 -0.09 -0.09 -0.04 7.22 7.03 2jovA6 TRP 34 HE1 0.15 -0.02 -0.23 -0.04 10.20 10.06 2jovA6 TRP 34 HE3 0.19 -0.01 -0.04 -0.04 7.59 7.69 2jovA6 TRP 34 HZ2 0.03 0.12 0.03 -0.04 7.44 7.57 2jovA6 TRP 34 HZ3 -0.02 0.03 0.03 -0.04 7.13 7.13 2jovA6 TRP 34 HH2 -0.10 0.11 0.11 -0.04 7.19 7.27 2jovA6 ILE 35 H 0.16 0.24 -0.15 -0.55 8.25 7.95 2jovA6 ILE 35 HA 0.17 0.11 0.39 -0.75 4.18 4.10 2jovA6 ILE 35 HB 0.10 0.03 0.08 -0.04 1.89 2.06 2jovA6 ILE 35 HG12 0.06 0.01 -0.17 -0.04 1.49 1.34 2jovA6 ILE 35 HG13 0.08 0.01 0.04 -0.04 1.21 1.30 2jovA6 ILE 35 HG23 0.04 0.03 0.01 -0.04 0.93 0.97 2jovA6 ILE 35 HD13 0.04 0.01 -0.02 -0.04 0.88 0.88 2jovA6 ASP 36 H -0.03 0.08 -0.39 -0.55 8.40 7.51 2jovA6 ASP 36 HA 0.04 0.10 0.39 -0.75 4.63 4.40 2jovA6 ASP 36 HB2 -0.03 0.02 0.09 -0.04 2.71 2.75 2jovA6 ASP 36 HB3 -0.14 0.09 0.14 -0.04 2.70 2.75 2jovA6 PHE 37 H -0.13 0.57 -0.12 -0.55 8.34 8.10 2jovA6 PHE 37 HA -0.22 0.05 0.45 -0.75 4.62 4.15 2jovA6 PHE 37 HB2 -1.19 0.10 0.11 -0.04 3.15 2.13 2jovA6 PHE 37 HB3 -1.05 -0.03 -0.06 -0.04 3.06 1.88 2jovA6 PHE 37 HD2 -0.82 -0.05 -0.16 -0.04 7.28 6.21 2jovA6 PHE 37 HE2 -0.20 0.01 -0.06 -0.04 7.38 7.09 2jovA6 PHE 37 HZ -0.14 0.01 -0.01 -0.04 7.32 7.14 2jovA6 SER 38 H 0.10 0.56 -0.16 -0.55 8.46 8.41 2jovA6 SER 38 HA 0.21 0.01 0.43 -0.75 4.49 4.39 2jovA6 SER 38 HB2 0.30 0.05 0.10 -0.04 3.95 4.36 2jovA6 SER 38 HB3 0.17 0.07 0.10 -0.04 3.93 4.23 2jovA6 ASN 39 H 0.08 0.39 -0.43 -0.55 8.53 8.04 2jovA6 ASN 39 HA 0.05 0.02 0.38 -0.75 4.76 4.46 2jovA6 ASN 39 HB2 0.05 0.12 0.17 -0.04 2.88 3.19 2jovA6 ASN 39 HB3 0.05 0.21 0.16 -0.04 2.79 3.17 2jovA6 ASN 39 HD21 0.03 -0.03 -0.01 -0.04 7.03 6.99 2jovA6 ASN 39 HD22 0.03 -0.03 -0.02 -0.04 7.74 7.69 2jovA6 VAL 40 H 0.05 0.32 -0.28 -0.55 8.24 7.78 2jovA6 VAL 40 HA 0.01 0.05 0.34 -0.75 4.13 3.78 2jovA6 VAL 40 HB -0.06 0.08 0.15 -0.04 2.12 2.24 2jovA6 VAL 40 HG13 -0.06 -0.02 -0.09 -0.04 0.97 0.75 2jovA6 VAL 40 HG23 0.00 0.09 0.05 -0.04 0.95 1.04 2jovA6 LEU 41 H 0.03 0.59 -0.06 -0.55 8.37 8.39 2jovA6 LEU 41 HA -0.03 0.01 0.31 -0.75 4.35 3.89 2jovA6 LEU 41 HB2 0.07 0.05 0.08 -0.04 1.64 1.80 2jovA6 LEU 41 HB3 -0.01 -0.00 -0.02 -0.04 1.64 1.57 2jovA6 LEU 41 HG 0.05 0.15 -0.01 -0.04 1.64 1.79 2jovA6 LEU 41 HD13 0.18 -0.02 -0.20 -0.04 0.93 0.85 2jovA6 LEU 41 HD23 -0.04 -0.02 -0.09 -0.04 0.89 0.70 2jovA6 SER 42 H 0.03 0.48 -0.30 -0.55 8.46 8.12 2jovA6 SER 42 HA -0.03 0.04 0.41 -0.75 4.49 4.16 2jovA6 SER 42 HB2 0.02 -0.07 0.11 -0.04 3.95 3.98 2jovA6 SER 42 HB3 0.03 -0.05 0.11 -0.04 3.93 3.98 2jovA6 ARG 43 H 0.01 0.30 -0.58 -0.55 8.46 7.64 2jovA6 ARG 43 HA 0.11 0.16 0.86 -0.75 4.34 4.70 2jovA6 ARG 43 HB2 0.07 -0.08 0.17 -0.04 1.90 2.02 2jovA6 ARG 43 HB3 0.05 -0.03 -0.01 -0.04 1.80 1.78 2jovA6 ARG 43 HG2 0.03 0.29 0.13 -0.04 1.67 2.08 2jovA6 ARG 43 HG3 0.03 0.05 -0.08 -0.04 1.67 1.63 2jovA6 ARG 43 HD2 0.02 -0.07 -0.03 -0.04 3.22 3.11 2jovA6 ARG 43 HD3 0.03 -0.07 0.01 -0.04 3.22 3.15 2jovA6 LEU 44 H -0.05 0.38 -0.22 -0.55 8.37 7.93 2jovA6 LEU 44 HA 0.07 0.07 0.77 -0.75 4.35 4.52 2jovA6 LEU 44 HB2 -0.02 0.19 -0.03 -0.04 1.64 1.74 2jovA6 LEU 44 HB3 -0.05 -0.01 0.16 -0.04 1.64 1.70 2jovA6 LEU 44 HG -0.01 -0.02 -0.26 -0.04 1.64 1.30 2jovA6 LEU 44 HD13 0.01 -0.01 -0.03 -0.04 0.93 0.86 2jovA6 LEU 44 HD23 -0.05 -0.02 -0.14 -0.04 0.89 0.64 2jovA6 TYR 45 H 0.20 0.17 0.10 -0.55 8.29 8.21 2jovA6 TYR 45 HA -0.00 0.36 0.96 -0.75 4.56 5.13 2jovA6 TYR 45 HB2 -0.00 -0.04 0.15 -0.04 3.06 3.12 2jovA6 TYR 45 HB3 -0.00 -0.05 -0.03 -0.04 2.98 2.86 2jovA6 TYR 45 HD2 0.00 0.03 -0.27 -0.04 7.15 6.87 2jovA6 TYR 45 HE2 0.01 0.01 -0.11 -0.04 6.85 6.72 2jovA6 VAL 46 H -0.00 0.36 0.07 -0.55 8.24 8.12 2jovA6 VAL 46 HA 0.03 0.13 0.97 -0.75 4.13 4.51 2jovA6 VAL 46 HB -0.02 -0.02 0.04 -0.04 2.12 2.07 2jovA6 VAL 46 HG13 -0.01 0.06 0.02 -0.04 0.97 1.00 2jovA6 VAL 46 HG23 -0.01 -0.00 -0.16 -0.04 0.95 0.74 2jovA6 GLY 47 H 0.02 0.10 0.05 -0.55 8.43 8.05 2jovA6 GLY 47 HA2 0.01 0.15 0.93 -0.51 4.01 4.60 2jovA6 GLY 47 HA3 0.02 0.15 0.35 -0.51 4.01 4.03 2jovA6 VAL 48 H 0.01 0.14 0.09 -0.55 8.24 7.93 2jovA6 VAL 48 HA -0.00 0.01 0.37 -0.75 4.13 3.75 2jovA6 VAL 48 HB -0.01 0.20 0.26 -0.04 2.12 2.53 2jovA6 VAL 48 HG13 -0.01 -0.01 -0.05 -0.04 0.97 0.86 2jovA6 VAL 48 HG23 -0.00 -0.04 -0.10 -0.04 0.95 0.77 2jovA6 PRO 49 HA -0.05 0.02 0.28 -0.51 4.44 4.17 2jovA6 PRO 49 HB2 -0.02 -0.13 -0.13 -0.04 2.28 1.96 2jovA6 PRO 49 HB3 -0.05 -0.03 -0.36 -0.04 2.02 1.54 2jovA6 PRO 49 HG2 0.01 0.10 -0.01 -0.04 2.03 2.09 2jovA6 PRO 49 HG3 0.01 0.06 -0.15 -0.04 2.03 1.91 2jovA6 PRO 49 HD2 -0.00 0.05 0.16 -0.04 3.68 3.85 2jovA6 PRO 49 HD3 0.00 0.02 0.12 -0.04 3.65 3.75 2jovA6 THR 50 H -0.06 0.12 0.25 -0.55 8.28 8.04 2jovA6 THR 50 HA -0.02 0.13 0.91 -0.75 4.39 4.65 2jovA6 THR 50 HB -0.02 0.03 0.10 -0.04 4.32 4.38 2jovA6 THR 50 HG23 -0.01 -0.01 -0.04 -0.04 1.22 1.11 2jovA6 LYS 51 H -0.01 0.09 0.10 -0.55 8.42 8.04 2jovA6 LYS 51 HA -0.02 0.05 0.59 -0.75 4.32 4.19 2jovA6 LYS 51 HB2 0.00 0.06 0.01 -0.04 1.87 1.90 2jovA6 LYS 51 HB3 0.02 -0.07 0.13 -0.04 1.79 1.82 2jovA6 LYS 51 HG2 0.03 0.02 -0.04 -0.04 1.46 1.43 2jovA6 LYS 51 HG3 0.01 -0.06 -0.01 -0.04 1.46 1.36 2jovA6 LYS 51 HD2 0.01 0.01 0.01 -0.04 1.69 1.68 2jovA6 LYS 51 HD3 0.03 0.02 0.01 -0.04 1.68 1.70 2jovA6 LYS 51 HE2 0.05 0.03 -0.00 -0.04 2.99 3.03 2jovA6 LYS 51 HE3 0.02 -0.02 0.00 -0.04 2.99 2.95 2jovA6 SER 52 H 0.01 0.06 0.01 -0.55 8.46 7.99 2jovA6 SER 52 HA -0.02 0.03 0.21 -0.75 4.49 3.95 2jovA6 SER 52 HB2 0.00 0.06 -0.04 -0.04 3.95 3.93 2jovA6 SER 52 HB3 0.01 -0.03 0.07 -0.04 3.93 3.93 2jovA6 GLY 53 H -0.02 0.64 0.47 -0.55 8.43 8.97 2jovA6 GLY 53 HA2 -0.01 -0.04 0.27 -0.51 4.01 3.72 2jovA6 GLY 53 HA3 -0.01 0.12 0.71 -0.51 4.01 4.32 2jovA6 ASN 54 H -0.02 0.34 0.21 -0.55 8.53 8.51 2jovA6 ASN 54 HA -0.02 0.14 0.82 -0.75 4.76 4.95 2jovA6 ASN 54 HB2 -0.02 0.03 0.02 -0.04 2.88 2.86 2jovA6 ASN 54 HB3 -0.02 0.07 -0.01 -0.04 2.79 2.78 2jovA6 ASN 54 HD21 -0.04 0.75 -0.01 -0.04 7.03 7.70 2jovA6 ASN 54 HD22 -0.05 -0.15 -0.07 -0.04 7.74 7.43 2jovA6 VAL 55 H -0.02 0.17 0.11 -0.55 8.24 7.95 2jovA6 VAL 55 HA -0.03 0.06 0.46 -0.75 4.13 3.87 2jovA6 VAL 55 HB -0.02 0.03 0.08 -0.04 2.12 2.17 2jovA6 VAL 55 HG13 -0.03 -0.01 -0.41 -0.04 0.97 0.48 2jovA6 VAL 55 HG23 -0.02 0.01 -0.10 -0.04 0.95 0.81 2jovA6 VAL 56 H -0.04 0.57 0.40 -0.55 8.24 8.63 2jovA6 VAL 56 HA -0.03 0.15 0.64 -0.75 4.13 4.13 2jovA6 VAL 56 HB -0.05 0.06 0.13 -0.04 2.12 2.22 2jovA6 VAL 56 HG13 -0.04 -0.01 -0.15 -0.04 0.97 0.73 2jovA6 VAL 56 HG23 -0.04 -0.01 -0.07 -0.04 0.95 0.79 2jovA6 CYS 57 H -0.06 0.41 0.19 -0.55 8.50 8.50 2jovA6 CYS 57 HA -0.05 0.22 0.85 -0.75 4.58 4.84 2jovA6 CYS 57 HB2 -0.08 0.08 -0.12 -0.04 2.97 2.81 2jovA6 CYS 57 HB3 -0.13 -0.08 0.12 -0.04 2.97 2.84 2jovA6 LYS 58 H -0.05 0.26 0.03 -0.55 8.42 8.11 2jovA6 LYS 58 HA -0.05 0.03 0.78 -0.75 4.32 4.33 2jovA6 LYS 58 HB2 -0.03 0.04 -0.05 -0.04 1.87 1.79 2jovA6 LYS 58 HB3 -0.03 0.04 0.03 -0.04 1.79 1.79 2jovA6 LYS 58 HG2 -0.02 0.01 -0.15 -0.04 1.46 1.26 2jovA6 LYS 58 HG3 -0.02 -0.03 -0.03 -0.04 1.46 1.34 2jovA6 LYS 58 HD2 -0.02 0.02 -0.05 -0.04 1.69 1.60 2jovA6 LYS 58 HD3 -0.02 0.01 -0.07 -0.04 1.68 1.56 2jovA6 LYS 58 HE2 -0.01 0.01 -0.04 -0.04 2.99 2.90 2jovA6 LYS 58 HE3 -0.01 0.02 -0.04 -0.04 2.99 2.92 2jovA6 ASN 59 H -0.05 0.30 0.08 -0.55 8.53 8.31 2jovA6 ASN 59 HA -0.04 -0.11 0.19 -0.75 4.76 4.04 2jovA6 ASN 59 HB2 -0.03 0.20 -0.20 -0.04 2.88 2.81 2jovA6 ASN 59 HB3 -0.02 -0.08 0.11 -0.04 2.79 2.76 2jovA6 ASN 59 HD21 -0.01 -0.00 -0.13 -0.04 7.03 6.85 2jovA6 ASN 59 HD22 -0.01 0.08 -0.05 -0.04 7.74 7.72 2jovA6 ILE 60 H -0.13 0.28 -0.20 -0.55 8.25 7.65 2jovA6 ILE 60 HA -0.13 0.08 0.29 -0.75 4.18 3.67 2jovA6 ILE 60 HB -0.30 0.04 -0.03 -0.04 1.89 1.56 2jovA6 ILE 60 HG12 -0.45 -0.00 -0.26 -0.04 1.49 0.74 2jovA6 ILE 60 HG13 -0.24 0.03 -0.05 -0.04 1.21 0.91 2jovA6 ILE 60 HG23 -0.62 0.02 0.05 -0.04 0.93 0.34 2jovA6 ILE 60 HD13 -0.78 0.00 -0.03 -0.04 0.88 0.03 2jovA6 MET 61 H -0.06 0.22 0.27 -0.55 8.47 8.36 2jovA6 MET 61 HA -0.00 0.06 0.36 -0.75 4.52 4.18 2jovA6 MET 61 HB2 0.11 0.17 -0.01 -0.04 2.15 2.38 2jovA6 MET 61 HB3 0.05 0.02 0.19 -0.04 2.03 2.25 2jovA6 MET 61 HG2 -0.03 -0.09 -0.27 -0.04 2.63 2.20 2jovA6 MET 61 HG3 0.09 0.01 -0.09 -0.04 2.56 2.53 2jovA6 MET 61 HE3 0.00 0.01 -0.02 -0.04 2.10 2.05 2jovA6 ASN 62 H -0.02 0.66 -0.13 -0.55 8.53 8.49 2jovA6 ASN 62 HA -0.01 0.04 0.25 -0.75 4.76 4.29 2jovA6 ASN 62 HB2 0.00 -0.04 -0.15 -0.04 2.88 2.64 2jovA6 ASN 62 HB3 0.01 0.25 -0.11 -0.04 2.79 2.90 2jovA6 ASN 62 HD21 0.01 0.06 -0.05 -0.04 7.03 7.01 2jovA6 ASN 62 HD22 0.00 -0.02 0.01 -0.04 7.74 7.69 2jovA6 THR 63 H 0.02 0.24 -0.97 -0.55 8.28 7.02 2jovA6 THR 63 HA 0.04 0.10 0.23 -0.75 4.39 4.01 2jovA6 THR 63 HB 0.11 -0.03 -0.01 -0.04 4.32 4.35 2jovA6 THR 63 HG23 0.21 0.04 0.01 -0.04 1.22 1.45 2jovA6 GLY 64 H 0.00 -0.01 -0.28 -0.55 8.43 7.60 2jovA6 GLY 64 HA2 -0.00 0.01 0.22 -0.51 4.01 3.73 2jovA6 GLY 64 HA3 0.01 0.29 0.84 -0.51 4.01 4.65 2jovA6 VAL 65 H 0.02 0.04 -0.16 -0.55 8.24 7.59 2jovA6 VAL 65 HA 0.01 0.15 0.69 -0.75 4.13 4.22 2jovA6 VAL 65 HB 0.03 -0.04 0.04 -0.04 2.12 2.11 2jovA6 VAL 65 HG13 0.03 -0.04 -0.13 -0.04 0.97 0.79 2jovA6 VAL 65 HG23 0.07 0.03 -0.16 -0.04 0.95 0.85 2jovA6 ASP 66 H -0.01 0.18 0.20 -0.55 8.40 8.23 2jovA6 ASP 66 HA -0.04 0.08 1.04 -0.75 4.63 4.95 2jovA6 ASP 66 HB2 -0.01 0.00 0.19 -0.04 2.71 2.85 2jovA6 ASP 66 HB3 -0.02 0.05 -0.02 -0.04 2.70 2.67 2jovA6 ILE 67 H -0.08 0.68 0.28 -0.55 8.25 8.58 2jovA6 ILE 67 HA -0.02 0.21 0.74 -0.75 4.18 4.35 2jovA6 ILE 67 HB -0.09 -0.13 0.31 -0.04 1.89 1.94 2jovA6 ILE 67 HG12 -0.21 -0.00 0.04 -0.04 1.49 1.28 2jovA6 ILE 67 HG13 -0.28 -0.01 -0.01 -0.04 1.21 0.88 2jovA6 ILE 67 HG23 -0.02 0.02 -0.13 -0.04 0.93 0.76 2jovA6 ILE 67 HD13 -0.07 -0.01 -0.13 -0.04 0.88 0.63 2jovA6 ILE 68 H -0.02 0.48 0.41 -0.55 8.25 8.57 2jovA6 ILE 68 HA -0.03 0.12 0.98 -0.75 4.18 4.49 2jovA6 ILE 68 HB -0.02 0.06 -0.15 -0.04 1.89 1.73 2jovA6 ILE 68 HG12 -0.01 0.03 0.02 -0.04 1.49 1.49 2jovA6 ILE 68 HG13 -0.01 -0.07 -0.17 -0.04 1.21 0.92 2jovA6 ILE 68 HG23 -0.02 0.01 -0.36 -0.04 0.93 0.52 2jovA6 ILE 68 HD13 -0.00 0.00 -0.10 -0.04 0.88 0.74 2jovA6 CYS 69 H -0.03 0.74 0.36 -0.55 8.50 9.02 2jovA6 CYS 69 HA -0.04 0.15 0.97 -0.75 4.58 4.91 2jovA6 CYS 69 HB2 -0.05 0.02 0.01 -0.04 2.97 2.92 2jovA6 CYS 69 HB3 -0.04 0.06 0.13 -0.04 2.97 3.08 2jovA6 THR 70 H -0.04 0.43 0.25 -0.55 8.28 8.37 2jovA6 THR 70 HA -0.02 -0.03 0.96 -0.75 4.39 4.54 2jovA6 THR 70 HB -0.02 0.02 -0.11 -0.04 4.32 4.17 2jovA6 THR 70 HG23 -0.02 0.03 -0.07 -0.04 1.22 1.12 2jovA6 LYS 71 H -0.06 0.07 -0.05 -0.55 8.42 7.83 2jovA6 LYS 71 HA -0.07 0.14 0.78 -0.75 4.32 4.43 2jovA6 LYS 71 HB2 -0.08 0.02 0.09 -0.04 1.87 1.86 2jovA6 LYS 71 HB3 -0.15 0.01 -0.03 -0.04 1.79 1.57 2jovA6 LYS 71 HG2 -0.26 0.02 -0.06 -0.04 1.46 1.11 2jovA6 LYS 71 HG3 -0.19 0.02 -0.08 -0.04 1.46 1.18 2jovA6 LYS 71 HD2 -0.05 0.00 0.05 -0.04 1.69 1.65 2jovA6 LYS 71 HD3 -0.04 -0.01 0.05 -0.04 1.68 1.65 2jovA6 LYS 71 HE2 0.04 -0.02 0.03 -0.04 2.99 2.99 2jovA6 LYS 71 HE3 0.10 0.02 0.02 -0.04 2.99 3.09 2jovA6 ASN 72 H -0.09 0.15 0.08 -0.55 8.53 8.12 2jovA6 ASN 72 HA -0.06 0.19 0.86 -0.75 4.76 4.99 2jovA6 ASN 72 HB2 -0.10 0.00 0.18 -0.04 2.88 2.92 2jovA6 ASN 72 HB3 -0.01 0.02 0.00 -0.04 2.79 2.77 2jovA6 ASN 72 HD21 0.23 0.02 0.03 -0.04 7.03 7.26 2jovA6 ASN 72 HD22 0.23 0.03 0.04 -0.04 7.74 8.00 2jovA6 LEU 73 H -0.12 1.07 0.18 -0.55 8.37 8.95 2jovA6 LEU 73 HA -0.37 0.18 0.59 -0.75 4.35 3.99 2jovA6 LEU 73 HB2 -0.14 -0.16 0.12 -0.04 1.64 1.42 2jovA6 LEU 73 HB3 -0.21 0.00 -0.14 -0.04 1.64 1.25 2jovA6 LEU 73 HG -0.25 0.08 -0.30 -0.04 1.64 1.13 2jovA6 LEU 73 HD13 -0.15 -0.01 -0.14 -0.04 0.93 0.59 2jovA6 LEU 73 HD23 -0.89 0.01 -0.21 -0.04 0.89 -0.24 2jovA6 PRO 74 HA -0.01 0.03 0.36 -0.51 4.44 4.31 2jovA6 PRO 74 HB2 0.03 0.03 -0.01 -0.04 2.28 2.30 2jovA6 PRO 74 HB3 0.00 -0.00 -0.11 -0.04 2.02 1.87 2jovA6 PRO 74 HG2 0.10 0.03 0.04 -0.04 2.03 2.16 2jovA6 PRO 74 HG3 0.01 0.08 -0.02 -0.04 2.03 2.06 2jovA6 PRO 74 HD2 0.10 0.04 0.10 -0.04 3.68 3.88 2jovA6 PRO 74 HD3 -0.10 0.37 0.30 -0.04 3.65 4.18 2jovA6 LYS 75 H -0.01 0.32 0.14 -0.55 8.42 8.32 2jovA6 LYS 75 HA 0.01 0.14 0.64 -0.75 4.32 4.37 2jovA6 LYS 75 HB2 -0.00 0.17 0.21 -0.04 1.87 2.21 2jovA6 LYS 75 HB3 -0.00 -0.15 0.27 -0.04 1.79 1.86 2jovA6 LYS 75 HG2 0.00 0.00 0.05 -0.04 1.46 1.47 2jovA6 LYS 75 HG3 0.00 -0.04 -0.14 -0.04 1.46 1.24 2jovA6 LYS 75 HD2 0.01 0.18 0.10 -0.04 1.69 1.95 2jovA6 LYS 75 HD3 0.01 -0.05 0.10 -0.04 1.68 1.70 2jovA6 LYS 75 HE2 0.01 -0.02 0.09 -0.04 2.99 3.02 2jovA6 LYS 75 HE3 0.00 -0.04 0.04 -0.04 2.99 2.95 2jovA6 ASP 76 H 0.00 -0.01 0.15 -0.55 8.40 8.00 2jovA6 ASP 76 HA 0.01 0.19 0.29 -0.75 4.63 4.37 2jovA6 ASP 76 HB2 0.01 0.00 0.18 -0.04 2.71 2.86 2jovA6 ASP 76 HB3 0.01 0.15 0.01 -0.04 2.70 2.83 2jovA6 SER 77 H 0.00 -0.08 0.09 -0.55 8.46 7.93 2jovA6 SER 77 HA 0.00 0.19 0.50 -0.75 4.49 4.43 2jovA6 SER 77 HB2 0.01 0.03 0.12 -0.04 3.95 4.07 2jovA6 SER 77 HB3 0.00 0.05 0.16 -0.04 3.93 4.10 2jovA6 LEU 78 H -0.00 0.25 -1.09 -0.55 8.37 6.98 2jovA6 LEU 78 HA -0.01 0.07 0.35 -0.75 4.35 4.01 2jovA6 LEU 78 HB2 -0.01 -0.03 -0.10 -0.04 1.64 1.47 2jovA6 LEU 78 HB3 -0.02 0.03 0.05 -0.04 1.64 1.66 2jovA6 LEU 78 HG -0.12 -0.00 -0.25 -0.04 1.64 1.23 2jovA6 LEU 78 HD13 -0.04 0.01 -0.04 -0.04 0.93 0.82 2jovA6 LEU 78 HD23 -0.04 -0.00 -0.05 -0.04 0.89 0.76 2jovA6 GLU 79 H 0.01 0.27 0.30 -0.55 8.60 8.63 2jovA6 GLU 79 HA -0.01 0.22 0.86 -0.75 4.29 4.61 2jovA6 GLU 79 HB2 0.08 0.07 0.10 -0.04 2.09 2.30 2jovA6 GLU 79 HB3 0.10 -0.09 0.11 -0.04 1.99 2.07 2jovA6 GLU 79 HG2 0.03 0.02 -0.03 -0.04 2.34 2.32 2jovA6 GLU 79 HG3 0.02 0.07 -0.26 -0.04 2.34 2.13 2jovA6 HIS 80 H 0.17 0.18 0.06 -0.55 8.41 8.28 2jovA6 HIS 80 HA 0.06 0.21 0.68 -0.75 4.63 4.83 2jovA6 HIS 80 HB2 0.04 -0.00 0.12 -0.04 3.26 3.38 2jovA6 HIS 80 HB3 0.03 0.00 0.19 -0.04 3.20 3.39 2jovA6 HIS 80 HD2 0.02 0.01 -0.00 -0.04 6.97 6.95 2jovA6 HIS 80 HE1 0.02 0.02 -0.04 -0.04 7.75 7.70 2jovA6 HIS 81 H 0.17 0.18 -0.93 -0.55 8.41 7.29 2jovA6 HIS 81 HA 0.10 0.15 0.83 -0.75 4.63 4.95 2jovA6 HIS 81 HB2 0.06 -0.03 -0.08 -0.04 3.26 3.18 2jovA6 HIS 81 HB3 0.06 0.01 0.11 -0.04 3.20 3.34 2jovA6 HIS 81 HD2 0.04 0.01 -0.09 -0.04 6.97 6.89 2jovA6 HIS 81 HE1 0.03 -0.01 -0.03 -0.04 7.75 7.70 2jovA6 HIS 82 H 0.03 0.16 -0.06 -0.55 8.41 7.99 2jovA6 HIS 82 HA -0.02 0.09 0.41 -0.75 4.63 4.35 2jovA6 HIS 82 HB2 0.03 0.08 -0.13 -0.04 3.26 3.20 2jovA6 HIS 82 HB3 0.04 -0.02 0.11 -0.04 3.20 3.29 2jovA6 HIS 82 HD2 0.02 0.01 0.06 -0.04 6.97 7.01 2jovA6 HIS 82 HE1 -0.11 -0.07 -0.03 -0.04 7.75 7.50 2jovA6 HIS 83 H 0.23 0.30 0.20 -0.55 8.41 8.60 2jovA6 HIS 83 HA 0.04 0.05 0.32 -0.75 4.63 4.28 2jovA6 HIS 83 HB2 0.02 0.29 -0.10 -0.04 3.26 3.42 2jovA6 HIS 83 HB3 0.16 -0.20 0.05 -0.04 3.20 3.17 2jovA6 HIS 83 HD2 -0.08 0.11 0.09 -0.04 6.97 7.04 2jovA6 HIS 83 HE1 0.01 -0.00 0.03 -0.04 7.75 7.74 2jovA6 HIS 84 H 0.09 0.19 0.12 -0.55 8.41 8.26 2jovA6 HIS 84 HA 0.07 0.19 0.75 -0.75 4.63 4.89 2jovA6 HIS 84 HB2 -0.02 -0.02 0.12 -0.04 3.26 3.31 2jovA6 HIS 84 HB3 0.06 0.01 0.08 -0.04 3.20 3.31 2jovA6 HIS 84 HD2 0.04 0.04 0.09 -0.04 6.97 7.10 2jovA6 HIS 84 HE1 0.02 -0.00 0.03 -0.04 7.75 7.75 2jovA6 HIS 85 H 0.35 0.04 -0.91 -0.55 8.41 7.34 2jovA6 HIS 85 HA 0.04 0.24 0.55 -0.75 4.63 4.71 2jovA6 HIS 85 HB2 0.08 0.05 -0.15 -0.04 3.26 3.21 2jovA6 HIS 85 HB3 0.13 -0.03 -0.05 -0.04 3.20 3.21 2jovA6 HIS 85 HD2 0.02 0.03 0.02 -0.04 6.97 6.98 2jovA6 HIS 85 HE1 0.01 0.01 -0.00 -0.04 7.75 7.72