============================================================================= 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 -25.419 -1.203 5.516 -99.200 -91.000 PHE 6 1.000 -9.746 -3.298 -1.001 -99.200 -91.000 TYR 18 0.840 9.463 -7.145 2.203 -99.200 -91.000 TRP 34 1.040 -15.052 -4.831 -2.736 -99.200 -91.000 TRP6 34 1.020 -13.988 -6.490 -4.034 -99.200 -91.000 PHE 37 1.000 -11.944 2.902 -3.091 -99.200 -91.000 TYR 45 0.840 2.987 -2.448 -11.331 -99.200 -91.000 HIS 80 0.900 22.129 2.500 -12.227 -99.200 -91.000 HIS 81 0.900 25.863 -4.045 -9.204 -99.200 -91.000 HIS 82 0.900 26.226 1.558 -17.375 -99.200 -91.000 HIS 83 0.900 29.323 5.407 -15.735 -99.200 -91.000 HIS 84 0.900 31.467 8.387 -9.321 -99.200 -91.000 HIS 85 0.900 28.848 1.360 -5.199 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jovA11 MET 1 HA -0.07 -0.01 0.20 -0.75 4.52 3.89 2jovA11 MET 1 HB2 0.01 0.02 0.05 -0.04 2.15 2.19 2jovA11 MET 1 HB3 0.04 -0.14 0.09 -0.04 2.03 1.98 2jovA11 MET 1 HG2 0.11 -0.00 -0.19 -0.04 2.63 2.50 2jovA11 MET 1 HG3 0.02 0.01 -0.00 -0.04 2.56 2.55 2jovA11 MET 1 HE3 0.06 0.00 -0.01 -0.04 2.10 2.11 2jovA11 HIS 2 H 0.07 0.13 -0.02 -0.55 8.41 8.05 2jovA11 HIS 2 HA 0.03 0.11 0.56 -0.75 4.63 4.59 2jovA11 HIS 2 HB2 0.02 -0.04 0.00 -0.04 3.26 3.20 2jovA11 HIS 2 HB3 0.03 -0.03 0.00 -0.04 3.20 3.15 2jovA11 HIS 2 HD2 0.01 -0.05 -0.13 -0.04 6.97 6.76 2jovA11 HIS 2 HE1 0.02 -0.04 0.03 -0.04 7.75 7.72 2jovA11 LYS 3 H 0.15 0.19 0.17 -0.55 8.42 8.37 2jovA11 LYS 3 HA 0.11 0.26 1.00 -0.75 4.32 4.94 2jovA11 LYS 3 HB2 0.07 -0.01 -0.05 -0.04 1.87 1.85 2jovA11 LYS 3 HB3 0.08 -0.03 -0.47 -0.04 1.79 1.33 2jovA11 LYS 3 HG2 0.10 -0.07 -0.30 -0.04 1.46 1.15 2jovA11 LYS 3 HG3 0.09 -0.05 -0.31 -0.04 1.46 1.16 2jovA11 LYS 3 HD2 0.04 0.01 -0.13 -0.04 1.69 1.58 2jovA11 LYS 3 HD3 0.07 0.15 -0.28 -0.04 1.68 1.58 2jovA11 LYS 3 HE2 0.07 -0.12 -0.04 -0.04 2.99 2.86 2jovA11 LYS 3 HE3 0.04 0.01 -0.07 -0.04 2.99 2.93 2jovA11 ASP 4 H 0.09 0.73 0.30 -0.55 8.40 8.96 2jovA11 ASP 4 HA 0.04 0.16 0.83 -0.75 4.63 4.90 2jovA11 ASP 4 HB2 0.02 0.03 -0.23 -0.04 2.71 2.49 2jovA11 ASP 4 HB3 0.02 0.01 -0.08 -0.04 2.70 2.61 2jovA11 ILE 5 H 0.02 0.18 0.12 -0.55 8.25 8.02 2jovA11 ILE 5 HA 0.05 0.00 0.48 -0.75 4.18 3.96 2jovA11 ILE 5 HB -0.01 -0.02 0.15 -0.04 1.89 1.97 2jovA11 ILE 5 HG12 0.01 -0.08 0.03 -0.04 1.49 1.41 2jovA11 ILE 5 HG13 -0.00 0.04 -0.00 -0.04 1.21 1.20 2jovA11 ILE 5 HG23 -0.02 0.07 -0.11 -0.04 0.93 0.83 2jovA11 ILE 5 HD13 0.01 0.07 -0.29 -0.04 0.88 0.63 2jovA11 PHE 6 H 0.17 0.10 0.30 -0.55 8.34 8.36 2jovA11 PHE 6 HA -0.06 0.13 0.64 -0.75 4.62 4.58 2jovA11 PHE 6 HB2 0.10 0.01 0.10 -0.04 3.15 3.32 2jovA11 PHE 6 HB3 0.02 -0.05 0.11 -0.04 3.06 3.10 2jovA11 PHE 6 HD2 -0.05 -0.00 -0.09 -0.04 7.28 7.09 2jovA11 PHE 6 HE2 0.07 0.01 -0.13 -0.04 7.38 7.28 2jovA11 PHE 6 HZ 0.25 0.01 -0.09 -0.04 7.32 7.45 2jovA11 THR 7 H -0.71 0.24 0.19 -0.55 8.28 7.45 2jovA11 THR 7 HA -0.39 0.26 0.83 -0.75 4.39 4.34 2jovA11 THR 7 HB -0.22 -0.02 0.04 -0.04 4.32 4.07 2jovA11 THR 7 HG23 -0.16 0.01 -0.13 -0.04 1.22 0.90 2jovA11 SER 8 H -0.32 0.73 0.35 -0.55 8.46 8.67 2jovA11 SER 8 HA -0.22 0.15 0.66 -0.75 4.49 4.33 2jovA11 SER 8 HB2 -0.42 0.00 -0.21 -0.04 3.95 3.29 2jovA11 SER 8 HB3 -0.09 0.00 -0.06 -0.04 3.93 3.74 2jovA11 VAL 9 H -0.06 0.22 0.18 -0.55 8.24 8.04 2jovA11 VAL 9 HA -0.08 0.20 1.10 -0.75 4.13 4.60 2jovA11 VAL 9 HB -0.06 0.04 -0.13 -0.04 2.12 1.92 2jovA11 VAL 9 HG13 -0.08 -0.01 -0.21 -0.04 0.97 0.62 2jovA11 VAL 9 HG23 -0.04 -0.00 -0.01 -0.04 0.95 0.86 2jovA11 VAL 10 H -0.07 0.64 0.33 -0.55 8.24 8.59 2jovA11 VAL 10 HA -0.07 0.21 0.97 -0.75 4.13 4.48 2jovA11 VAL 10 HB -0.03 -0.08 -0.03 -0.04 2.12 1.94 2jovA11 VAL 10 HG13 -0.06 0.02 -0.01 -0.04 0.97 0.87 2jovA11 VAL 10 HG23 -0.12 0.09 0.04 -0.04 0.95 0.92 2jovA11 ARG 11 H -0.26 0.19 0.12 -0.55 8.46 7.96 2jovA11 ARG 11 HA -0.13 0.10 0.76 -0.75 4.34 4.32 2jovA11 ARG 11 HB2 -0.71 -0.01 0.14 -0.04 1.90 1.28 2jovA11 ARG 11 HB3 -0.16 0.10 0.02 -0.04 1.80 1.72 2jovA11 ARG 11 HG2 -0.06 -0.00 -0.06 -0.04 1.67 1.51 2jovA11 ARG 11 HG3 -0.11 -0.04 0.02 -0.04 1.67 1.50 2jovA11 ARG 11 HD2 0.10 0.02 0.02 -0.04 3.22 3.32 2jovA11 ARG 11 HD3 0.06 0.02 -0.01 -0.04 3.22 3.25 2jovA11 VAL 12 H -0.07 0.56 0.43 -0.55 8.24 8.61 2jovA11 VAL 12 HA -0.06 0.13 0.70 -0.75 4.13 4.14 2jovA11 VAL 12 HB 0.01 -0.02 -0.25 -0.04 2.12 1.81 2jovA11 VAL 12 HG13 0.01 0.03 -0.19 -0.04 0.97 0.79 2jovA11 VAL 12 HG23 -0.05 -0.03 -0.13 -0.04 0.95 0.70 2jovA11 ARG 13 H 0.04 0.72 0.26 -0.55 8.46 8.92 2jovA11 ARG 13 HA 0.09 0.15 0.76 -0.75 4.34 4.60 2jovA11 ARG 13 HB2 0.24 0.03 -0.08 -0.04 1.90 2.05 2jovA11 ARG 13 HB3 0.11 0.00 -0.24 -0.04 1.80 1.62 2jovA11 ARG 13 HG2 0.07 -0.05 -0.14 -0.04 1.67 1.51 2jovA11 ARG 13 HG3 0.09 -0.06 0.07 -0.04 1.67 1.74 2jovA11 ARG 13 HD2 0.05 -0.05 -0.02 -0.04 3.22 3.17 2jovA11 ARG 13 HD3 0.10 0.01 -0.02 -0.04 3.22 3.28 2jovA11 GLY 14 H 0.06 0.15 0.16 -0.55 8.43 8.25 2jovA11 GLY 14 HA2 0.04 -0.01 0.33 -0.51 4.01 3.87 2jovA11 GLY 14 HA3 0.04 0.22 0.87 -0.51 4.01 4.63 2jovA11 SER 15 H 0.03 0.12 0.13 -0.55 8.46 8.20 2jovA11 SER 15 HA 0.02 0.24 0.63 -0.75 4.49 4.63 2jovA11 SER 15 HB2 0.02 -0.00 0.27 -0.04 3.95 4.19 2jovA11 SER 15 HB3 0.02 0.02 0.13 -0.04 3.93 4.06 2jovA11 LYS 16 H 0.03 0.08 -0.73 -0.55 8.42 7.25 2jovA11 LYS 16 HA 0.02 0.05 0.42 -0.75 4.32 4.06 2jovA11 LYS 16 HB2 0.04 0.21 0.02 -0.04 1.87 2.10 2jovA11 LYS 16 HB3 0.04 -0.08 -0.03 -0.04 1.79 1.67 2jovA11 LYS 16 HG2 0.10 -0.14 -0.31 -0.04 1.46 1.07 2jovA11 LYS 16 HG3 0.06 -0.01 -0.26 -0.04 1.46 1.20 2jovA11 LYS 16 HD2 0.04 -0.18 -0.44 -0.04 1.69 1.07 2jovA11 LYS 16 HD3 0.05 0.05 -0.17 -0.04 1.68 1.57 2jovA11 LYS 16 HE2 0.07 -0.15 -0.55 -0.04 2.99 2.32 2jovA11 LYS 16 HE3 0.04 -0.05 -0.61 -0.04 2.99 2.33 2jovA11 LYS 17 H 0.00 0.43 0.04 -0.55 8.42 8.33 2jovA11 LYS 17 HA -0.07 0.14 0.34 -0.75 4.32 3.97 2jovA11 LYS 17 HB2 -0.11 0.03 0.14 -0.04 1.87 1.89 2jovA11 LYS 17 HB3 -0.19 -0.04 0.21 -0.04 1.79 1.73 2jovA11 LYS 17 HG2 -0.05 -0.00 -0.02 -0.04 1.46 1.34 2jovA11 LYS 17 HG3 -0.03 0.08 -0.04 -0.04 1.46 1.43 2jovA11 LYS 17 HD2 -0.05 -0.01 0.00 -0.04 1.69 1.60 2jovA11 LYS 17 HD3 -0.08 -0.04 0.03 -0.04 1.68 1.56 2jovA11 LYS 17 HE2 -0.03 -0.04 -0.01 -0.04 2.99 2.87 2jovA11 LYS 17 HE3 -0.03 -0.02 -0.01 -0.04 2.99 2.89 2jovA11 TYR 18 H 0.07 0.22 -0.86 -0.55 8.29 7.17 2jovA11 TYR 18 HA -0.00 0.14 0.61 -0.75 4.56 4.55 2jovA11 TYR 18 HB2 -0.01 -0.05 -0.17 -0.04 3.06 2.79 2jovA11 TYR 18 HB3 -0.01 -0.06 0.02 -0.04 2.98 2.89 2jovA11 TYR 18 HD2 -0.01 -0.11 0.06 -0.04 7.15 7.05 2jovA11 TYR 18 HE2 -0.01 0.02 0.05 -0.04 6.85 6.87 2jovA11 ASN 19 H 0.24 0.00 0.18 -0.55 8.53 8.40 2jovA11 ASN 19 HA 0.06 0.34 0.91 -0.75 4.76 5.32 2jovA11 ASN 19 HB2 0.04 0.01 0.06 -0.04 2.88 2.94 2jovA11 ASN 19 HB3 0.06 0.06 -0.10 -0.04 2.79 2.77 2jovA11 ASN 19 HD21 0.03 0.02 -0.05 -0.04 7.03 6.99 2jovA11 ASN 19 HD22 0.04 -0.02 -0.04 -0.04 7.74 7.68 2jovA11 VAL 20 H 0.02 0.01 0.24 -0.55 8.24 7.96 2jovA11 VAL 20 HA -0.06 0.21 1.10 -0.75 4.13 4.63 2jovA11 VAL 20 HB -0.07 0.03 -0.08 -0.04 2.12 1.96 2jovA11 VAL 20 HG13 -0.03 -0.01 -0.26 -0.04 0.97 0.62 2jovA11 VAL 20 HG23 -0.04 -0.02 -0.05 -0.04 0.95 0.79 2jovA11 VAL 21 H -0.09 0.62 0.31 -0.55 8.24 8.53 2jovA11 VAL 21 HA -0.18 0.22 0.87 -0.75 4.13 4.29 2jovA11 VAL 21 HB -0.10 0.02 -0.05 -0.04 2.12 1.95 2jovA11 VAL 21 HG13 -0.06 -0.00 -0.01 -0.04 0.97 0.86 2jovA11 VAL 21 HG23 -0.10 0.03 0.01 -0.04 0.95 0.85 2jovA11 PRO 22 HA -0.10 0.23 0.87 -0.51 4.44 4.93 2jovA11 PRO 22 HB2 -0.10 0.03 -0.00 -0.04 2.28 2.16 2jovA11 PRO 22 HB3 -0.10 0.03 0.06 -0.04 2.02 1.97 2jovA11 PRO 22 HG2 -0.10 -0.07 0.11 -0.04 2.03 1.93 2jovA11 PRO 22 HG3 -0.11 0.07 0.05 -0.04 2.03 2.00 2jovA11 PRO 22 HD2 -0.16 0.08 0.25 -0.04 3.68 3.81 2jovA11 PRO 22 HD3 -0.16 0.18 0.08 -0.04 3.65 3.71 2jovA11 VAL 23 H -0.10 0.64 0.42 -0.55 8.24 8.65 2jovA11 VAL 23 HA -0.06 0.13 1.01 -0.75 4.13 4.46 2jovA11 VAL 23 HB -0.03 -0.00 -0.12 -0.04 2.12 1.93 2jovA11 VAL 23 HG13 -0.04 0.02 -0.14 -0.04 0.97 0.77 2jovA11 VAL 23 HG23 -0.03 -0.01 -0.13 -0.04 0.95 0.74 2jovA11 LYS 24 H -0.06 0.74 0.38 -0.55 8.42 8.93 2jovA11 LYS 24 HA -0.12 0.26 1.08 -0.75 4.32 4.79 2jovA11 LYS 24 HB2 -0.06 0.06 0.08 -0.04 1.87 1.91 2jovA11 LYS 24 HB3 -0.09 -0.00 -0.04 -0.04 1.79 1.62 2jovA11 LYS 24 HG2 -0.06 -0.03 -0.04 -0.04 1.46 1.29 2jovA11 LYS 24 HG3 -0.04 0.03 0.01 -0.04 1.46 1.41 2jovA11 LYS 24 HD2 -0.03 -0.05 -0.11 -0.04 1.69 1.46 2jovA11 LYS 24 HD3 -0.03 0.03 -0.21 -0.04 1.68 1.42 2jovA11 LYS 24 HE2 -0.03 0.00 -0.06 -0.04 2.99 2.85 2jovA11 LYS 24 HE3 -0.05 0.03 -0.06 -0.04 2.99 2.87 2jovA11 SER 25 H -0.02 0.53 0.28 -0.55 8.46 8.71 2jovA11 SER 25 HA -0.03 0.21 1.07 -0.75 4.49 4.98 2jovA11 SER 25 HB2 0.05 -0.06 0.20 -0.04 3.95 4.09 2jovA11 SER 25 HB3 -0.03 -0.01 0.09 -0.04 3.93 3.93 2jovA11 ASN 26 H -0.03 0.36 0.29 -0.55 8.53 8.61 2jovA11 ASN 26 HA -0.01 0.14 0.40 -0.75 4.76 4.54 2jovA11 ASN 26 HB2 -0.01 0.03 0.13 -0.04 2.88 2.99 2jovA11 ASN 26 HB3 -0.02 0.01 0.09 -0.04 2.79 2.84 2jovA11 ASN 26 HD21 -0.02 0.30 0.24 -0.04 7.03 7.50 2jovA11 ASN 26 HD22 -0.02 -0.07 0.15 -0.04 7.74 7.76 2jovA11 LYS 27 H -0.01 0.00 -0.25 -0.55 8.42 7.61 2jovA11 LYS 27 HA 0.01 0.26 0.82 -0.75 4.32 4.65 2jovA11 LYS 27 HB2 -0.00 -0.17 -0.01 -0.04 1.87 1.64 2jovA11 LYS 27 HB3 0.01 0.10 -0.05 -0.04 1.79 1.81 2jovA11 LYS 27 HG2 0.01 0.05 0.01 -0.04 1.46 1.49 2jovA11 LYS 27 HG3 -0.00 0.06 -0.36 -0.04 1.46 1.11 2jovA11 LYS 27 HD2 0.00 0.02 -0.09 -0.04 1.69 1.59 2jovA11 LYS 27 HD3 0.00 0.02 -0.03 -0.04 1.68 1.63 2jovA11 LYS 27 HE2 -0.01 -0.08 -0.04 -0.04 2.99 2.82 2jovA11 LYS 27 HE3 -0.01 -0.14 0.01 -0.04 2.99 2.82 2jovA11 PRO 28 HA 0.05 -0.02 -0.06 -0.51 4.44 3.89 2jovA11 PRO 28 HB2 0.05 0.00 -0.14 -0.04 2.28 2.15 2jovA11 PRO 28 HB3 0.05 0.05 -0.34 -0.04 2.02 1.73 2jovA11 PRO 28 HG2 0.03 0.06 0.01 -0.04 2.03 2.08 2jovA11 PRO 28 HG3 0.02 0.05 -0.02 -0.04 2.03 2.05 2jovA11 PRO 28 HD2 0.02 0.10 0.11 -0.04 3.68 3.88 2jovA11 PRO 28 HD3 0.02 0.20 0.17 -0.04 3.65 4.00 2jovA11 VAL 29 H 0.10 0.63 0.14 -0.55 8.24 8.56 2jovA11 VAL 29 HA 0.14 0.14 0.81 -0.75 4.13 4.46 2jovA11 VAL 29 HB 0.21 0.08 0.16 -0.04 2.12 2.53 2jovA11 VAL 29 HG13 0.35 0.03 -0.02 -0.04 0.97 1.29 2jovA11 VAL 29 HG23 0.11 -0.01 0.06 -0.04 0.95 1.08 2jovA11 GLU 30 H 0.16 0.15 0.19 -0.55 8.60 8.56 2jovA11 GLU 30 HA 0.13 0.25 0.65 -0.75 4.29 4.56 2jovA11 GLU 30 HB2 0.09 0.09 0.18 -0.04 2.09 2.41 2jovA11 GLU 30 HB3 0.07 -0.18 0.11 -0.04 1.99 1.96 2jovA11 GLU 30 HG2 0.09 0.09 0.04 -0.04 2.34 2.52 2jovA11 GLU 30 HG3 0.06 0.06 0.03 -0.04 2.34 2.45 2jovA11 ILE 31 H 0.14 0.44 0.29 -0.55 8.25 8.57 2jovA11 ILE 31 HA 0.38 0.07 0.20 -0.75 4.18 4.08 2jovA11 ILE 31 HB 0.19 0.00 0.19 -0.04 1.89 2.23 2jovA11 ILE 31 HG12 0.11 0.13 0.18 -0.04 1.49 1.86 2jovA11 ILE 31 HG13 0.11 -0.05 -0.10 -0.04 1.21 1.14 2jovA11 ILE 31 HG23 0.07 0.05 -0.01 -0.04 0.93 1.01 2jovA11 ILE 31 HD13 0.03 0.01 -0.05 -0.04 0.88 0.84 2jovA11 SER 32 H 0.12 -0.01 -0.69 -0.55 8.46 7.33 2jovA11 SER 32 HA -0.12 0.24 0.77 -0.75 4.49 4.64 2jovA11 SER 32 HB2 -0.09 0.03 0.14 -0.04 3.95 3.99 2jovA11 SER 32 HB3 0.01 0.08 -0.05 -0.04 3.93 3.93 2jovA11 LYS 33 H 0.04 0.42 0.07 -0.55 8.42 8.39 2jovA11 LYS 33 HA -0.30 0.22 0.74 -0.75 4.32 4.22 2jovA11 LYS 33 HB2 -0.07 0.01 0.07 -0.04 1.87 1.85 2jovA11 LYS 33 HB3 0.04 0.02 0.15 -0.04 1.79 1.96 2jovA11 LYS 33 HG2 -0.06 0.06 0.05 -0.04 1.46 1.46 2jovA11 LYS 33 HG3 -0.80 -0.06 0.05 -0.04 1.46 0.61 2jovA11 LYS 33 HD2 -0.37 -0.07 0.17 -0.04 1.69 1.38 2jovA11 LYS 33 HD3 -0.17 0.04 0.05 -0.04 1.68 1.56 2jovA11 LYS 33 HE2 -0.16 0.13 0.03 -0.04 2.99 2.95 2jovA11 LYS 33 HE3 -0.60 -0.09 0.04 -0.04 2.99 2.29 2jovA11 TRP 34 H 0.04 0.25 -0.01 -0.55 7.97 7.70 2jovA11 TRP 34 HA -0.19 0.06 0.41 -0.75 4.62 4.14 2jovA11 TRP 34 HB2 -1.15 0.02 0.02 -0.04 3.23 2.08 2jovA11 TRP 34 HB3 -0.29 0.06 0.04 -0.04 3.23 2.99 2jovA11 TRP 34 HD1 -0.03 -0.04 -0.11 -0.04 7.22 7.00 2jovA11 TRP 34 HE1 -0.00 0.34 -0.02 -0.04 10.20 10.49 2jovA11 TRP 34 HE3 -0.03 -0.07 -0.25 -0.04 7.59 7.20 2jovA11 TRP 34 HZ2 0.02 0.04 -0.02 -0.04 7.44 7.44 2jovA11 TRP 34 HZ3 0.09 0.01 -0.07 -0.04 7.13 7.12 2jovA11 TRP 34 HH2 0.04 0.02 -0.04 -0.04 7.19 7.17 2jovA11 ILE 35 H -0.99 0.13 -0.62 -0.55 8.25 6.22 2jovA11 ILE 35 HA -0.73 0.10 0.38 -0.75 4.18 3.17 2jovA11 ILE 35 HB -0.54 0.08 0.01 -0.04 1.89 1.40 2jovA11 ILE 35 HG12 -1.45 0.02 -0.03 -0.04 1.49 -0.02 2jovA11 ILE 35 HG13 -1.64 -0.11 -0.11 -0.04 1.21 -0.69 2jovA11 ILE 35 HG23 -0.35 0.01 -0.09 -0.04 0.93 0.46 2jovA11 ILE 35 HD13 -0.43 0.04 0.03 -0.04 0.88 0.48 2jovA11 ASP 36 H -0.47 0.20 -0.23 -0.55 8.40 7.35 2jovA11 ASP 36 HA -0.22 0.08 0.41 -0.75 4.63 4.14 2jovA11 ASP 36 HB2 -0.79 0.14 0.16 -0.04 2.71 2.18 2jovA11 ASP 36 HB3 -0.34 0.00 0.02 -0.04 2.70 2.35 2jovA11 PHE 37 H -0.50 0.30 -0.23 -0.55 8.34 7.36 2jovA11 PHE 37 HA -0.01 0.03 0.24 -0.75 4.62 4.13 2jovA11 PHE 37 HB2 -0.24 0.07 0.08 -0.04 3.15 3.02 2jovA11 PHE 37 HB3 0.04 -0.02 -0.05 -0.04 3.06 2.99 2jovA11 PHE 37 HD2 -0.09 -0.06 -0.12 -0.04 7.28 6.97 2jovA11 PHE 37 HE2 -0.01 0.06 -0.19 -0.04 7.38 7.20 2jovA11 PHE 37 HZ -0.00 0.02 -0.07 -0.04 7.32 7.22 2jovA11 SER 38 H 0.05 0.60 -0.19 -0.55 8.46 8.38 2jovA11 SER 38 HA 0.29 0.01 0.36 -0.75 4.49 4.39 2jovA11 SER 38 HB2 0.25 -0.00 -0.00 -0.04 3.95 4.15 2jovA11 SER 38 HB3 0.50 -0.02 0.06 -0.04 3.93 4.42 2jovA11 ASN 39 H 0.00 0.43 -0.31 -0.55 8.53 8.10 2jovA11 ASN 39 HA 0.04 0.05 0.46 -0.75 4.76 4.56 2jovA11 ASN 39 HB2 -0.05 0.16 0.18 -0.04 2.88 3.13 2jovA11 ASN 39 HB3 -0.01 -0.03 -0.00 -0.04 2.79 2.70 2jovA11 ASN 39 HD21 -0.12 0.67 0.13 -0.04 7.03 7.67 2jovA11 ASN 39 HD22 -0.09 -0.09 -0.01 -0.04 7.74 7.50 2jovA11 VAL 40 H 0.06 0.42 -0.20 -0.55 8.24 7.97 2jovA11 VAL 40 HA 0.06 0.07 0.52 -0.75 4.13 4.02 2jovA11 VAL 40 HB 0.15 0.09 0.13 -0.04 2.12 2.45 2jovA11 VAL 40 HG13 0.09 -0.02 -0.10 -0.04 0.97 0.89 2jovA11 VAL 40 HG23 0.05 0.08 -0.01 -0.04 0.95 1.03 2jovA11 LEU 41 H 0.14 0.70 -0.05 -0.55 8.37 8.61 2jovA11 LEU 41 HA 0.08 -0.00 0.36 -0.75 4.35 4.04 2jovA11 LEU 41 HB2 0.16 0.13 0.09 -0.04 1.64 1.97 2jovA11 LEU 41 HB3 0.09 -0.04 0.01 -0.04 1.64 1.66 2jovA11 LEU 41 HG 0.21 0.31 -0.03 -0.04 1.64 2.10 2jovA11 LEU 41 HD13 0.31 -0.03 -0.19 -0.04 0.93 0.98 2jovA11 LEU 41 HD23 0.09 -0.03 -0.07 -0.04 0.89 0.83 2jovA11 SER 42 H 0.09 0.31 -0.63 -0.55 8.46 7.69 2jovA11 SER 42 HA 0.09 0.02 0.45 -0.75 4.49 4.29 2jovA11 SER 42 HB2 0.08 0.24 0.09 -0.04 3.95 4.32 2jovA11 SER 42 HB3 0.10 -0.07 0.11 -0.04 3.93 4.02 2jovA11 ARG 43 H 0.10 0.48 -0.51 -0.55 8.46 7.98 2jovA11 ARG 43 HA 0.18 0.14 0.80 -0.75 4.34 4.71 2jovA11 ARG 43 HB2 0.08 0.15 0.11 -0.04 1.90 2.20 2jovA11 ARG 43 HB3 0.07 -0.08 0.16 -0.04 1.80 1.91 2jovA11 ARG 43 HG2 0.07 0.08 -0.06 -0.04 1.67 1.71 2jovA11 ARG 43 HG3 0.04 -0.06 0.03 -0.04 1.67 1.65 2jovA11 ARG 43 HD2 0.04 -0.04 0.06 -0.04 3.22 3.24 2jovA11 ARG 43 HD3 0.06 0.07 -0.08 -0.04 3.22 3.23 2jovA11 LEU 44 H 0.09 0.39 -0.40 -0.55 8.37 7.91 2jovA11 LEU 44 HA 0.08 0.08 0.29 -0.75 4.35 4.04 2jovA11 LEU 44 HB2 0.05 -0.01 0.08 -0.04 1.64 1.71 2jovA11 LEU 44 HB3 0.01 0.10 0.24 -0.04 1.64 1.95 2jovA11 LEU 44 HG 0.01 -0.05 0.09 -0.04 1.64 1.65 2jovA11 LEU 44 HD13 0.04 0.01 -0.08 -0.04 0.93 0.86 2jovA11 LEU 44 HD23 0.02 -0.02 -0.01 -0.04 0.89 0.83 2jovA11 TYR 45 H 0.28 0.57 -0.35 -0.55 8.29 8.24 2jovA11 TYR 45 HA 0.02 0.32 0.68 -0.75 4.56 4.84 2jovA11 TYR 45 HB2 0.02 0.02 0.15 -0.04 3.06 3.21 2jovA11 TYR 45 HB3 0.02 -0.07 0.12 -0.04 2.98 3.01 2jovA11 TYR 45 HD2 0.02 -0.04 -0.14 -0.04 7.15 6.95 2jovA11 TYR 45 HE2 0.02 0.07 0.00 -0.04 6.85 6.90 2jovA11 VAL 46 H 0.01 0.50 0.13 -0.55 8.24 8.32 2jovA11 VAL 46 HA 0.05 0.12 0.72 -0.75 4.13 4.27 2jovA11 VAL 46 HB 0.02 -0.06 0.05 -0.04 2.12 2.09 2jovA11 VAL 46 HG13 0.03 0.01 -0.08 -0.04 0.97 0.89 2jovA11 VAL 46 HG23 -0.01 0.04 0.03 -0.04 0.95 0.97 2jovA11 GLY 47 H 0.04 0.14 0.07 -0.55 8.43 8.13 2jovA11 GLY 47 HA2 0.04 0.52 1.00 -0.51 4.01 5.06 2jovA11 GLY 47 HA3 0.04 -0.05 0.31 -0.51 4.01 3.80 2jovA11 VAL 48 H 0.02 0.19 -0.32 -0.55 8.24 7.58 2jovA11 VAL 48 HA 0.02 0.23 0.89 -0.75 4.13 4.51 2jovA11 VAL 48 HB 0.01 -0.05 0.02 -0.04 2.12 2.06 2jovA11 VAL 48 HG13 0.01 0.01 -0.22 -0.04 0.97 0.73 2jovA11 VAL 48 HG23 0.02 -0.02 -0.19 -0.04 0.95 0.71 2jovA11 PRO 49 HA 0.03 0.03 0.49 -0.51 4.44 4.48 2jovA11 PRO 49 HB2 0.03 0.03 0.00 -0.04 2.28 2.30 2jovA11 PRO 49 HB3 0.05 0.09 -0.34 -0.04 2.02 1.79 2jovA11 PRO 49 HG2 0.03 -0.18 0.10 -0.04 2.03 1.93 2jovA11 PRO 49 HG3 0.04 0.04 -0.05 -0.04 2.03 2.02 2jovA11 PRO 49 HD2 0.02 0.09 0.17 -0.04 3.68 3.92 2jovA11 PRO 49 HD3 0.03 0.22 -0.03 -0.04 3.65 3.83 2jovA11 THR 50 H 0.01 0.14 0.24 -0.55 8.28 8.11 2jovA11 THR 50 HA 0.01 0.11 0.56 -0.75 4.39 4.32 2jovA11 THR 50 HB -0.01 -0.09 0.08 -0.04 4.32 4.26 2jovA11 THR 50 HG23 -0.00 0.05 -0.08 -0.04 1.22 1.16 2jovA11 LYS 51 H -0.00 0.05 0.03 -0.55 8.42 7.94 2jovA11 LYS 51 HA 0.00 0.12 0.70 -0.75 4.32 4.39 2jovA11 LYS 51 HB2 -0.00 0.06 0.03 -0.04 1.87 1.92 2jovA11 LYS 51 HB3 -0.00 -0.11 0.16 -0.04 1.79 1.80 2jovA11 LYS 51 HG2 0.00 -0.02 -0.06 -0.04 1.46 1.34 2jovA11 LYS 51 HG3 0.00 0.02 -0.01 -0.04 1.46 1.43 2jovA11 LYS 51 HD2 0.01 -0.03 -0.02 -0.04 1.69 1.61 2jovA11 LYS 51 HD3 0.01 0.10 -0.18 -0.04 1.68 1.57 2jovA11 LYS 51 HE2 0.01 0.04 -0.07 -0.04 2.99 2.93 2jovA11 LYS 51 HE3 0.01 -0.02 -0.03 -0.04 2.99 2.90 2jovA11 SER 52 H -0.01 0.14 0.02 -0.55 8.46 8.07 2jovA11 SER 52 HA -0.02 0.15 0.84 -0.75 4.49 4.70 2jovA11 SER 52 HB2 -0.02 0.04 -0.10 -0.04 3.95 3.84 2jovA11 SER 52 HB3 -0.01 -0.02 0.07 -0.04 3.93 3.93 2jovA11 GLY 53 H -0.02 0.57 0.22 -0.55 8.43 8.66 2jovA11 GLY 53 HA2 -0.02 -0.02 0.15 -0.51 4.01 3.62 2jovA11 GLY 53 HA3 -0.01 0.14 0.50 -0.51 4.01 4.12 2jovA11 ASN 54 H -0.02 0.40 -0.03 -0.55 8.53 8.34 2jovA11 ASN 54 HA -0.01 0.14 0.62 -0.75 4.76 4.76 2jovA11 ASN 54 HB2 -0.01 -0.05 0.09 -0.04 2.88 2.86 2jovA11 ASN 54 HB3 -0.01 0.06 -0.03 -0.04 2.79 2.78 2jovA11 ASN 54 HD21 -0.02 -0.07 0.06 -0.04 7.03 6.96 2jovA11 ASN 54 HD22 -0.02 0.62 -0.39 -0.04 7.74 7.91 2jovA11 VAL 55 H -0.01 0.23 0.11 -0.55 8.24 8.02 2jovA11 VAL 55 HA -0.01 0.10 0.47 -0.75 4.13 3.94 2jovA11 VAL 55 HB -0.00 0.03 0.09 -0.04 2.12 2.19 2jovA11 VAL 55 HG13 -0.01 -0.03 -0.36 -0.04 0.97 0.53 2jovA11 VAL 55 HG23 -0.01 0.03 -0.06 -0.04 0.95 0.87 2jovA11 VAL 56 H -0.01 0.60 0.43 -0.55 8.24 8.71 2jovA11 VAL 56 HA 0.00 0.11 0.58 -0.75 4.13 4.06 2jovA11 VAL 56 HB 0.00 -0.03 0.12 -0.04 2.12 2.16 2jovA11 VAL 56 HG13 0.01 -0.00 -0.05 -0.04 0.97 0.89 2jovA11 VAL 56 HG23 -0.01 0.02 0.04 -0.04 0.95 0.97 2jovA11 CYS 57 H -0.01 0.27 0.11 -0.55 8.50 8.33 2jovA11 CYS 57 HA 0.01 0.24 0.85 -0.75 4.58 4.92 2jovA11 CYS 57 HB2 0.00 -0.11 0.13 -0.04 2.97 2.95 2jovA11 CYS 57 HB3 0.02 0.03 -0.06 -0.04 2.97 2.92 2jovA11 LYS 58 H 0.01 0.26 -0.02 -0.55 8.42 8.11 2jovA11 LYS 58 HA -0.01 -0.02 0.77 -0.75 4.32 4.31 2jovA11 LYS 58 HB2 -0.00 0.02 0.00 -0.04 1.87 1.85 2jovA11 LYS 58 HB3 0.00 0.05 0.08 -0.04 1.79 1.88 2jovA11 LYS 58 HG2 0.00 0.02 -0.26 -0.04 1.46 1.18 2jovA11 LYS 58 HG3 -0.00 -0.06 -0.06 -0.04 1.46 1.30 2jovA11 LYS 58 HD2 0.00 0.02 -0.03 -0.04 1.69 1.64 2jovA11 LYS 58 HD3 0.00 0.01 -0.05 -0.04 1.68 1.60 2jovA11 LYS 58 HE2 -0.00 -0.03 -0.02 -0.04 2.99 2.90 2jovA11 LYS 58 HE3 -0.00 0.01 -0.03 -0.04 2.99 2.93 2jovA11 ASN 59 H -0.01 0.13 -0.06 -0.55 8.53 8.05 2jovA11 ASN 59 HA 0.01 -0.05 0.18 -0.75 4.76 4.15 2jovA11 ASN 59 HB2 0.01 0.04 -0.08 -0.04 2.88 2.82 2jovA11 ASN 59 HB3 0.02 0.21 0.09 -0.04 2.79 3.07 2jovA11 ASN 59 HD21 0.02 0.11 0.03 -0.04 7.03 7.14 2jovA11 ASN 59 HD22 0.02 -0.00 0.01 -0.04 7.74 7.73 2jovA11 ILE 60 H -0.02 0.52 0.06 -0.55 8.25 8.26 2jovA11 ILE 60 HA 0.06 0.12 0.35 -0.75 4.18 3.96 2jovA11 ILE 60 HB -0.01 0.03 -0.04 -0.04 1.89 1.82 2jovA11 ILE 60 HG12 0.35 0.01 -0.31 -0.04 1.49 1.50 2jovA11 ILE 60 HG13 0.12 0.01 -0.04 -0.04 1.21 1.26 2jovA11 ILE 60 HG23 -0.32 0.03 -0.03 -0.04 0.93 0.57 2jovA11 ILE 60 HD13 0.09 -0.00 -0.07 -0.04 0.88 0.86 2jovA11 MET 61 H 0.10 0.22 0.17 -0.55 8.47 8.41 2jovA11 MET 61 HA 0.07 0.04 0.30 -0.75 4.52 4.17 2jovA11 MET 61 HB2 0.34 0.16 -0.20 -0.04 2.15 2.41 2jovA11 MET 61 HB3 0.01 0.03 0.16 -0.04 2.03 2.18 2jovA11 MET 61 HG2 0.22 -0.09 -0.23 -0.04 2.63 2.49 2jovA11 MET 61 HG3 0.01 -0.03 -0.17 -0.04 2.56 2.33 2jovA11 MET 61 HE3 -0.05 0.00 0.02 -0.04 2.10 2.03 2jovA11 ASN 62 H 0.08 0.17 -0.64 -0.55 8.53 7.59 2jovA11 ASN 62 HA 0.04 -0.06 0.24 -0.75 4.76 4.24 2jovA11 ASN 62 HB2 0.03 -0.03 -0.14 -0.04 2.88 2.69 2jovA11 ASN 62 HB3 0.03 0.22 0.20 -0.04 2.79 3.19 2jovA11 ASN 62 HD21 0.01 0.00 -0.03 -0.04 7.03 6.97 2jovA11 ASN 62 HD22 0.01 -0.01 -0.04 -0.04 7.74 7.67 2jovA11 THR 63 H 0.05 -0.08 -0.00 -0.55 8.28 7.70 2jovA11 THR 63 HA 0.05 0.13 0.37 -0.75 4.39 4.19 2jovA11 THR 63 HB 0.13 0.31 -0.00 -0.04 4.32 4.71 2jovA11 THR 63 HG23 0.21 -0.07 -0.15 -0.04 1.22 1.16 2jovA11 GLY 64 H 0.04 0.01 0.11 -0.55 8.43 8.04 2jovA11 GLY 64 HA2 0.02 0.03 0.32 -0.51 4.01 3.87 2jovA11 GLY 64 HA3 0.02 0.31 0.91 -0.51 4.01 4.74 2jovA11 VAL 65 H 0.01 0.07 -0.00 -0.55 8.24 7.77 2jovA11 VAL 65 HA -0.02 0.14 0.59 -0.75 4.13 4.09 2jovA11 VAL 65 HB -0.09 -0.01 0.02 -0.04 2.12 2.01 2jovA11 VAL 65 HG13 0.00 0.01 -0.14 -0.04 0.97 0.80 2jovA11 VAL 65 HG23 -0.24 -0.02 -0.05 -0.04 0.95 0.59 2jovA11 ASP 66 H -0.03 0.17 0.27 -0.55 8.40 8.26 2jovA11 ASP 66 HA -0.04 0.22 1.13 -0.75 4.63 5.19 2jovA11 ASP 66 HB2 -0.02 0.00 0.07 -0.04 2.71 2.72 2jovA11 ASP 66 HB3 -0.02 0.05 0.02 -0.04 2.70 2.71 2jovA11 ILE 67 H -0.04 0.72 0.28 -0.55 8.25 8.66 2jovA11 ILE 67 HA -0.05 0.27 0.91 -0.75 4.18 4.56 2jovA11 ILE 67 HB -0.02 -0.11 0.22 -0.04 1.89 1.94 2jovA11 ILE 67 HG12 -0.13 -0.02 -0.04 -0.04 1.49 1.26 2jovA11 ILE 67 HG13 -0.07 0.02 -0.06 -0.04 1.21 1.06 2jovA11 ILE 67 HG23 0.00 0.02 -0.18 -0.04 0.93 0.73 2jovA11 ILE 67 HD13 -0.17 0.01 -0.22 -0.04 0.88 0.46 2jovA11 ILE 68 H -0.03 0.71 0.37 -0.55 8.25 8.74 2jovA11 ILE 68 HA -0.02 0.31 0.96 -0.75 4.18 4.67 2jovA11 ILE 68 HB -0.02 -0.05 -0.31 -0.04 1.89 1.46 2jovA11 ILE 68 HG12 -0.03 0.06 -0.00 -0.04 1.49 1.48 2jovA11 ILE 68 HG13 -0.03 -0.05 -0.08 -0.04 1.21 1.00 2jovA11 ILE 68 HG23 -0.02 -0.00 -0.41 -0.04 0.93 0.46 2jovA11 ILE 68 HD13 -0.02 0.00 -0.12 -0.04 0.88 0.70 2jovA11 CYS 69 H -0.02 0.53 0.28 -0.55 8.50 8.74 2jovA11 CYS 69 HA -0.05 0.21 1.07 -0.75 4.58 5.06 2jovA11 CYS 69 HB2 -0.05 0.05 0.06 -0.04 2.97 2.99 2jovA11 CYS 69 HB3 -0.04 0.01 0.04 -0.04 2.97 2.95 2jovA11 THR 70 H -0.06 0.53 0.29 -0.55 8.28 8.49 2jovA11 THR 70 HA -0.03 -0.14 0.87 -0.75 4.39 4.33 2jovA11 THR 70 HB -0.04 -0.01 -0.10 -0.04 4.32 4.13 2jovA11 THR 70 HG23 -0.06 0.05 -0.04 -0.04 1.22 1.13 2jovA11 LYS 71 H -0.06 0.13 -0.03 -0.55 8.42 7.91 2jovA11 LYS 71 HA -0.05 0.16 0.99 -0.75 4.32 4.66 2jovA11 LYS 71 HB2 -0.11 -0.01 0.02 -0.04 1.87 1.73 2jovA11 LYS 71 HB3 -0.14 -0.04 0.12 -0.04 1.79 1.70 2jovA11 LYS 71 HG2 -0.21 0.07 -0.32 -0.04 1.46 0.95 2jovA11 LYS 71 HG3 -0.10 -0.02 0.03 -0.04 1.46 1.32 2jovA11 LYS 71 HD2 -0.18 -0.03 0.02 -0.04 1.69 1.46 2jovA11 LYS 71 HD3 -0.36 0.01 0.05 -0.04 1.68 1.35 2jovA11 LYS 71 HE2 -0.39 -0.03 0.02 -0.04 2.99 2.55 2jovA11 LYS 71 HE3 -1.06 0.04 -0.02 -0.04 2.99 1.91 2jovA11 ASN 72 H -0.02 0.12 0.01 -0.55 8.53 8.10 2jovA11 ASN 72 HA 0.00 0.22 0.58 -0.75 4.76 4.81 2jovA11 ASN 72 HB2 0.03 -0.02 0.13 -0.04 2.88 2.97 2jovA11 ASN 72 HB3 0.03 0.06 -0.04 -0.04 2.79 2.79 2jovA11 ASN 72 HD21 0.00 -0.03 0.01 -0.04 7.03 6.97 2jovA11 ASN 72 HD22 0.01 0.06 -0.01 -0.04 7.74 7.76 2jovA11 LEU 73 H 0.03 0.91 0.31 -0.55 8.37 9.08 2jovA11 LEU 73 HA 0.27 0.14 0.67 -0.75 4.35 4.68 2jovA11 LEU 73 HB2 0.05 -0.15 0.11 -0.04 1.64 1.61 2jovA11 LEU 73 HB3 0.14 0.02 -0.12 -0.04 1.64 1.65 2jovA11 LEU 73 HG 0.00 0.03 -0.12 -0.04 1.64 1.51 2jovA11 LEU 73 HD13 -0.06 -0.03 -0.05 -0.04 0.93 0.75 2jovA11 LEU 73 HD23 0.04 -0.02 -0.19 -0.04 0.89 0.69 2jovA11 PRO 74 HA 0.03 0.02 0.54 -0.51 4.44 4.52 2jovA11 PRO 74 HB2 -0.03 -0.01 0.07 -0.04 2.28 2.27 2jovA11 PRO 74 HB3 -0.01 0.02 0.09 -0.04 2.02 2.09 2jovA11 PRO 74 HG2 -0.14 0.07 0.09 -0.04 2.03 2.01 2jovA11 PRO 74 HG3 0.02 0.05 0.06 -0.04 2.03 2.12 2jovA11 PRO 74 HD2 0.16 0.02 0.09 -0.04 3.68 3.91 2jovA11 PRO 74 HD3 0.30 0.30 0.25 -0.04 3.65 4.46 2jovA11 LYS 75 H 0.02 0.09 0.17 -0.55 8.42 8.14 2jovA11 LYS 75 HA 0.02 0.01 0.36 -0.75 4.32 3.96 2jovA11 LYS 75 HB2 0.01 -0.05 0.16 -0.04 1.87 1.94 2jovA11 LYS 75 HB3 0.01 0.19 0.03 -0.04 1.79 1.98 2jovA11 LYS 75 HG2 0.02 0.00 0.11 -0.04 1.46 1.55 2jovA11 LYS 75 HG3 0.01 0.03 0.08 -0.04 1.46 1.54 2jovA11 LYS 75 HD2 0.01 -0.00 0.04 -0.04 1.69 1.69 2jovA11 LYS 75 HD3 0.01 -0.02 0.04 -0.04 1.68 1.66 2jovA11 LYS 75 HE2 0.01 0.21 0.03 -0.04 2.99 3.20 2jovA11 LYS 75 HE3 0.01 -0.05 0.05 -0.04 2.99 2.96 2jovA11 ASP 76 H 0.02 0.06 0.15 -0.55 8.40 8.07 2jovA11 ASP 76 HA 0.01 0.20 0.59 -0.75 4.63 4.68 2jovA11 ASP 76 HB2 0.01 0.02 -0.03 -0.04 2.71 2.68 2jovA11 ASP 76 HB3 0.02 -0.05 -0.14 -0.04 2.70 2.50 2jovA11 SER 77 H 0.00 0.21 0.14 -0.55 8.46 8.26 2jovA11 SER 77 HA 0.01 0.21 0.94 -0.75 4.49 4.89 2jovA11 SER 77 HB2 0.01 0.02 -0.09 -0.04 3.95 3.85 2jovA11 SER 77 HB3 0.01 0.09 -0.06 -0.04 3.93 3.92 2jovA11 LEU 78 H 0.02 0.21 0.05 -0.55 8.37 8.10 2jovA11 LEU 78 HA 0.01 0.06 0.61 -0.75 4.35 4.28 2jovA11 LEU 78 HB2 0.01 0.00 0.09 -0.04 1.64 1.70 2jovA11 LEU 78 HB3 0.02 0.01 0.22 -0.04 1.64 1.84 2jovA11 LEU 78 HG 0.02 0.06 -0.07 -0.04 1.64 1.61 2jovA11 LEU 78 HD13 -0.02 -0.00 -0.04 -0.04 0.93 0.83 2jovA11 LEU 78 HD23 -0.01 -0.00 0.02 -0.04 0.89 0.86 2jovA11 GLU 79 H -0.05 0.32 0.17 -0.55 8.60 8.49 2jovA11 GLU 79 HA -0.27 0.23 0.90 -0.75 4.29 4.39 2jovA11 GLU 79 HB2 -0.34 -0.09 0.09 -0.04 2.09 1.71 2jovA11 GLU 79 HB3 -0.77 0.01 -0.06 -0.04 1.99 1.13 2jovA11 GLU 79 HG2 -0.05 0.07 -0.16 -0.04 2.34 2.16 2jovA11 GLU 79 HG3 -0.06 -0.10 -0.49 -0.04 2.34 1.65 2jovA11 HIS 80 H -0.17 0.07 0.14 -0.55 8.41 7.91 2jovA11 HIS 80 HA -0.10 -0.02 0.38 -0.75 4.63 4.14 2jovA11 HIS 80 HB2 -0.07 -0.06 -0.11 -0.04 3.26 2.99 2jovA11 HIS 80 HB3 -0.08 0.20 -0.01 -0.04 3.20 3.26 2jovA11 HIS 80 HD2 -0.06 -0.04 -0.14 -0.04 6.97 6.69 2jovA11 HIS 80 HE1 -0.01 -0.00 -0.02 -0.04 7.75 7.68 2jovA11 HIS 81 H -0.21 0.07 0.05 -0.55 8.41 7.78 2jovA11 HIS 81 HA -0.07 0.06 0.25 -0.75 4.63 4.12 2jovA11 HIS 81 HB2 -0.12 -0.01 0.19 -0.04 3.26 3.28 2jovA11 HIS 81 HB3 -0.08 0.04 0.02 -0.04 3.20 3.14 2jovA11 HIS 81 HD2 -0.07 0.03 -0.06 -0.04 6.97 6.82 2jovA11 HIS 81 HE1 -0.07 0.02 0.00 -0.04 7.75 7.66 2jovA11 HIS 82 H 0.10 0.25 0.20 -0.55 8.41 8.41 2jovA11 HIS 82 HA 0.02 0.06 0.40 -0.75 4.63 4.36 2jovA11 HIS 82 HB2 -0.03 0.05 -0.23 -0.04 3.26 3.02 2jovA11 HIS 82 HB3 -0.13 -0.03 0.10 -0.04 3.20 3.09 2jovA11 HIS 82 HD2 0.17 -0.02 -0.22 -0.04 6.97 6.86 2jovA11 HIS 82 HE1 0.04 -0.02 0.00 -0.04 7.75 7.73 2jovA11 HIS 83 H 0.03 0.39 0.21 -0.55 8.41 8.50 2jovA11 HIS 83 HA 0.15 0.04 0.37 -0.75 4.63 4.43 2jovA11 HIS 83 HB2 0.13 -0.07 0.14 -0.04 3.26 3.42 2jovA11 HIS 83 HB3 0.19 0.16 0.04 -0.04 3.20 3.55 2jovA11 HIS 83 HD2 0.15 0.04 -0.32 -0.04 6.97 6.80 2jovA11 HIS 83 HE1 -0.06 -0.00 -0.04 -0.04 7.75 7.61 2jovA11 HIS 84 H 0.29 0.10 0.11 -0.55 8.41 8.37 2jovA11 HIS 84 HA 0.11 -0.02 0.39 -0.75 4.63 4.36 2jovA11 HIS 84 HB2 0.15 -0.03 -0.01 -0.04 3.26 3.33 2jovA11 HIS 84 HB3 0.24 0.17 -0.00 -0.04 3.20 3.57 2jovA11 HIS 84 HD2 0.07 0.01 0.03 -0.04 6.97 7.04 2jovA11 HIS 84 HE1 0.01 -0.00 -0.03 -0.04 7.75 7.69 2jovA11 HIS 85 H 0.16 0.08 -0.02 -0.55 8.41 8.08 2jovA11 HIS 85 HA -0.14 0.36 0.76 -0.75 4.63 4.85 2jovA11 HIS 85 HB2 -0.03 0.16 -0.12 -0.04 3.26 3.23 2jovA11 HIS 85 HB3 -0.00 -0.08 0.01 -0.04 3.20 3.08 2jovA11 HIS 85 HD2 -0.08 0.16 0.17 -0.04 6.97 7.18 2jovA11 HIS 85 HE1 -0.03 -0.03 -0.01 -0.04 7.75 7.63