============================================================================= 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 -22.571 -0.587 11.317 -99.200 -91.000 PHE 6 1.000 -9.564 -2.004 -1.419 -99.200 -91.000 TYR 18 0.840 9.593 -7.822 1.690 -99.200 -91.000 TRP 34 1.040 -12.355 -6.069 -2.629 -99.200 -91.000 TRP6 34 1.020 -11.691 -6.088 -0.365 -99.200 -91.000 PHE 37 1.000 -12.061 2.716 -3.248 -99.200 -91.000 TYR 45 0.840 3.346 -1.242 -11.179 -99.200 -91.000 HIS 80 0.900 29.619 -4.852 2.204 -99.200 -91.000 HIS 81 0.900 24.846 -10.839 -2.285 -99.200 -91.000 HIS 82 0.900 30.599 -15.242 0.268 -99.200 -91.000 HIS 83 0.900 31.852 -13.841 -8.201 -99.200 -91.000 HIS 84 0.900 37.650 -14.237 -7.555 -99.200 -91.000 HIS 85 0.900 34.884 -8.197 -12.902 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jovA5 MET 1 HA -0.13 -0.06 0.15 -0.75 4.52 3.73 2jovA5 MET 1 HB2 -0.05 -0.09 0.12 -0.04 2.15 2.08 2jovA5 MET 1 HB3 -0.04 -0.03 0.06 -0.04 2.03 1.98 2jovA5 MET 1 HG2 0.01 0.43 -0.22 -0.04 2.63 2.81 2jovA5 MET 1 HG3 -0.01 -0.05 -0.02 -0.04 2.56 2.44 2jovA5 MET 1 HE3 -0.01 -0.01 -0.02 -0.04 2.10 2.02 2jovA5 HIS 2 H -0.10 0.03 0.08 -0.55 8.41 7.88 2jovA5 HIS 2 HA 0.01 0.08 0.57 -0.75 4.63 4.54 2jovA5 HIS 2 HB2 0.01 -0.01 0.09 -0.04 3.26 3.31 2jovA5 HIS 2 HB3 0.02 0.03 0.10 -0.04 3.20 3.30 2jovA5 HIS 2 HD2 0.01 0.02 0.01 -0.04 6.97 6.96 2jovA5 HIS 2 HE1 0.00 -0.00 0.01 -0.04 7.75 7.72 2jovA5 LYS 3 H 0.13 0.06 0.10 -0.55 8.42 8.16 2jovA5 LYS 3 HA 0.07 0.06 0.26 -0.75 4.32 3.96 2jovA5 LYS 3 HB2 0.06 0.04 -0.25 -0.04 1.87 1.68 2jovA5 LYS 3 HB3 0.06 -0.07 -0.65 -0.04 1.79 1.09 2jovA5 LYS 3 HG2 0.05 -0.03 -0.11 -0.04 1.46 1.33 2jovA5 LYS 3 HG3 0.07 -0.03 0.03 -0.04 1.46 1.50 2jovA5 LYS 3 HD2 0.04 0.13 -0.03 -0.04 1.69 1.79 2jovA5 LYS 3 HD3 0.04 -0.14 -0.04 -0.04 1.68 1.50 2jovA5 LYS 3 HE2 0.04 -0.03 0.00 -0.04 2.99 2.96 2jovA5 LYS 3 HE3 0.04 0.01 0.01 -0.04 2.99 3.01 2jovA5 ASP 4 H 0.10 0.52 0.21 -0.55 8.40 8.69 2jovA5 ASP 4 HA 0.09 0.22 0.89 -0.75 4.63 5.07 2jovA5 ASP 4 HB2 0.07 0.08 -0.09 -0.04 2.71 2.73 2jovA5 ASP 4 HB3 0.14 -0.03 -0.01 -0.04 2.70 2.76 2jovA5 ILE 5 H 0.11 0.19 0.12 -0.55 8.25 8.12 2jovA5 ILE 5 HA 0.14 0.06 0.55 -0.75 4.18 4.17 2jovA5 ILE 5 HB 0.08 -0.01 0.15 -0.04 1.89 2.07 2jovA5 ILE 5 HG12 0.06 -0.05 0.03 -0.04 1.49 1.49 2jovA5 ILE 5 HG13 0.05 0.04 -0.01 -0.04 1.21 1.25 2jovA5 ILE 5 HG23 0.07 0.05 -0.16 -0.04 0.93 0.85 2jovA5 ILE 5 HD13 0.06 0.06 -0.23 -0.04 0.88 0.73 2jovA5 PHE 6 H 0.26 0.16 0.22 -0.55 8.34 8.43 2jovA5 PHE 6 HA 0.05 0.06 0.45 -0.75 4.62 4.43 2jovA5 PHE 6 HB2 -0.02 0.02 0.06 -0.04 3.15 3.17 2jovA5 PHE 6 HB3 -0.00 -0.06 0.12 -0.04 3.06 3.08 2jovA5 PHE 6 HD2 -0.37 -0.04 -0.15 -0.04 7.28 6.68 2jovA5 PHE 6 HE2 -0.76 0.06 -0.10 -0.04 7.38 6.55 2jovA5 PHE 6 HZ -0.38 -0.00 -0.19 -0.04 7.32 6.71 2jovA5 THR 7 H -0.16 0.23 0.27 -0.55 8.28 8.07 2jovA5 THR 7 HA -0.19 0.28 1.17 -0.75 4.39 4.89 2jovA5 THR 7 HB 0.04 -0.04 0.17 -0.04 4.32 4.45 2jovA5 THR 7 HG23 -0.04 0.01 -0.02 -0.04 1.22 1.13 2jovA5 SER 8 H -0.27 0.64 0.25 -0.55 8.46 8.54 2jovA5 SER 8 HA -0.20 0.16 0.70 -0.75 4.49 4.39 2jovA5 SER 8 HB2 -0.39 -0.01 -0.15 -0.04 3.95 3.35 2jovA5 SER 8 HB3 -0.26 -0.04 0.12 -0.04 3.93 3.72 2jovA5 VAL 9 H -0.10 0.22 0.14 -0.55 8.24 7.95 2jovA5 VAL 9 HA -0.07 0.13 0.97 -0.75 4.13 4.41 2jovA5 VAL 9 HB -0.04 0.00 0.03 -0.04 2.12 2.07 2jovA5 VAL 9 HG13 -0.04 0.02 -0.30 -0.04 0.97 0.60 2jovA5 VAL 9 HG23 -0.04 -0.01 -0.19 -0.04 0.95 0.67 2jovA5 VAL 10 H -0.06 0.69 0.29 -0.55 8.24 8.61 2jovA5 VAL 10 HA -0.09 0.23 0.93 -0.75 4.13 4.45 2jovA5 VAL 10 HB -0.05 -0.11 -0.03 -0.04 2.12 1.89 2jovA5 VAL 10 HG13 -0.05 0.04 -0.10 -0.04 0.97 0.82 2jovA5 VAL 10 HG23 -0.09 0.04 0.17 -0.04 0.95 1.03 2jovA5 ARG 11 H -0.23 0.31 0.20 -0.55 8.46 8.18 2jovA5 ARG 11 HA -0.14 0.16 0.88 -0.75 4.34 4.48 2jovA5 ARG 11 HB2 -0.85 0.03 0.09 -0.04 1.90 1.13 2jovA5 ARG 11 HB3 -0.48 0.06 0.03 -0.04 1.80 1.38 2jovA5 ARG 11 HG2 -0.12 -0.01 -0.03 -0.04 1.67 1.47 2jovA5 ARG 11 HG3 -0.17 -0.09 -0.09 -0.04 1.67 1.29 2jovA5 ARG 11 HD2 -0.08 -0.05 0.01 -0.04 3.22 3.06 2jovA5 ARG 11 HD3 -0.25 0.11 0.04 -0.04 3.22 3.08 2jovA5 VAL 12 H -0.05 0.82 0.32 -0.55 8.24 8.78 2jovA5 VAL 12 HA 0.00 0.18 0.56 -0.75 4.13 4.12 2jovA5 VAL 12 HB 0.04 0.07 -0.10 -0.04 2.12 2.09 2jovA5 VAL 12 HG13 0.04 0.01 -0.11 -0.04 0.97 0.87 2jovA5 VAL 12 HG23 0.01 -0.01 -0.38 -0.04 0.95 0.53 2jovA5 ARG 13 H 0.07 0.65 0.11 -0.55 8.46 8.74 2jovA5 ARG 13 HA 0.13 0.15 0.82 -0.75 4.34 4.69 2jovA5 ARG 13 HB2 0.25 0.02 -0.24 -0.04 1.90 1.89 2jovA5 ARG 13 HB3 0.11 -0.04 -0.41 -0.04 1.80 1.42 2jovA5 ARG 13 HG2 0.04 -0.00 -0.21 -0.04 1.67 1.45 2jovA5 ARG 13 HG3 0.03 -0.04 0.01 -0.04 1.67 1.63 2jovA5 ARG 13 HD2 0.01 0.01 -0.05 -0.04 3.22 3.15 2jovA5 ARG 13 HD3 0.05 0.03 -0.08 -0.04 3.22 3.19 2jovA5 GLY 14 H 0.04 0.12 0.11 -0.55 8.43 8.16 2jovA5 GLY 14 HA2 0.01 -0.01 0.28 -0.51 4.01 3.77 2jovA5 GLY 14 HA3 0.02 0.21 0.40 -0.51 4.01 4.14 2jovA5 SER 15 H 0.00 0.12 0.12 -0.55 8.46 8.16 2jovA5 SER 15 HA -0.01 0.07 0.53 -0.75 4.49 4.33 2jovA5 SER 15 HB2 -0.01 0.06 0.08 -0.04 3.95 4.04 2jovA5 SER 15 HB3 -0.01 -0.03 0.12 -0.04 3.93 3.97 2jovA5 LYS 16 H -0.01 0.37 0.27 -0.55 8.42 8.49 2jovA5 LYS 16 HA -0.01 0.13 0.44 -0.75 4.32 4.13 2jovA5 LYS 16 HB2 0.03 -0.15 -0.07 -0.04 1.87 1.64 2jovA5 LYS 16 HB3 0.02 0.06 -0.16 -0.04 1.79 1.67 2jovA5 LYS 16 HG2 0.04 -0.02 -0.38 -0.04 1.46 1.06 2jovA5 LYS 16 HG3 0.02 0.06 -0.80 -0.04 1.46 0.70 2jovA5 LYS 16 HD2 0.01 -0.05 -0.38 -0.04 1.69 1.23 2jovA5 LYS 16 HD3 0.04 0.17 -0.64 -0.04 1.68 1.21 2jovA5 LYS 16 HE2 0.05 -0.10 -0.29 -0.04 2.99 2.60 2jovA5 LYS 16 HE3 0.05 -0.12 -0.63 -0.04 2.99 2.25 2jovA5 LYS 17 H -0.06 0.15 0.08 -0.55 8.42 8.04 2jovA5 LYS 17 HA -0.14 0.13 0.63 -0.75 4.32 4.19 2jovA5 LYS 17 HB2 -0.44 -0.04 0.20 -0.04 1.87 1.54 2jovA5 LYS 17 HB3 -0.52 -0.03 0.02 -0.04 1.79 1.23 2jovA5 LYS 17 HG2 -0.11 0.13 -0.00 -0.04 1.46 1.44 2jovA5 LYS 17 HG3 -0.17 -0.02 0.04 -0.04 1.46 1.26 2jovA5 LYS 17 HD2 -0.15 -0.04 0.00 -0.04 1.69 1.46 2jovA5 LYS 17 HD3 -0.11 0.04 -0.02 -0.04 1.68 1.54 2jovA5 LYS 17 HE2 -0.05 0.04 -0.11 -0.04 2.99 2.83 2jovA5 LYS 17 HE3 -0.06 -0.01 -0.06 -0.04 2.99 2.82 2jovA5 TYR 18 H -0.05 0.04 0.05 -0.55 8.29 7.78 2jovA5 TYR 18 HA -0.00 0.07 0.58 -0.75 4.56 4.46 2jovA5 TYR 18 HB2 -0.00 -0.00 0.06 -0.04 3.06 3.07 2jovA5 TYR 18 HB3 -0.01 0.12 0.09 -0.04 2.98 3.14 2jovA5 TYR 18 HD2 -0.00 -0.01 0.04 -0.04 7.15 7.14 2jovA5 TYR 18 HE2 0.00 0.03 0.04 -0.04 6.85 6.88 2jovA5 ASN 19 H 0.09 0.15 0.19 -0.55 8.53 8.42 2jovA5 ASN 19 HA 0.05 0.21 0.45 -0.75 4.76 4.72 2jovA5 ASN 19 HB2 0.04 -0.05 0.10 -0.04 2.88 2.93 2jovA5 ASN 19 HB3 0.04 0.01 0.11 -0.04 2.79 2.91 2jovA5 ASN 19 HD21 0.05 0.04 0.04 -0.04 7.03 7.13 2jovA5 ASN 19 HD22 0.03 -0.01 -0.01 -0.04 7.74 7.71 2jovA5 VAL 20 H 0.09 0.05 -0.19 -0.55 8.24 7.63 2jovA5 VAL 20 HA -0.02 0.30 0.96 -0.75 4.13 4.61 2jovA5 VAL 20 HB -0.03 0.01 -0.10 -0.04 2.12 1.96 2jovA5 VAL 20 HG13 -0.02 -0.01 -0.23 -0.04 0.97 0.67 2jovA5 VAL 20 HG23 0.01 -0.03 -0.04 -0.04 0.95 0.86 2jovA5 VAL 21 H -0.04 0.73 0.24 -0.55 8.24 8.63 2jovA5 VAL 21 HA -0.07 0.18 0.86 -0.75 4.13 4.34 2jovA5 VAL 21 HB -0.04 -0.02 -0.00 -0.04 2.12 2.02 2jovA5 VAL 21 HG13 0.01 0.00 -0.28 -0.04 0.97 0.67 2jovA5 VAL 21 HG23 -0.02 -0.00 -0.10 -0.04 0.95 0.79 2jovA5 PRO 22 HA -0.06 0.19 0.76 -0.51 4.44 4.82 2jovA5 PRO 22 HB2 -0.05 0.04 0.02 -0.04 2.28 2.25 2jovA5 PRO 22 HB3 -0.06 0.04 0.09 -0.04 2.02 2.06 2jovA5 PRO 22 HG2 -0.06 -0.09 0.12 -0.04 2.03 1.95 2jovA5 PRO 22 HG3 -0.08 0.07 0.07 -0.04 2.03 2.05 2jovA5 PRO 22 HD2 -0.09 0.06 0.25 -0.04 3.68 3.85 2jovA5 PRO 22 HD3 -0.10 0.18 0.13 -0.04 3.65 3.83 2jovA5 VAL 23 H -0.07 0.72 0.43 -0.55 8.24 8.77 2jovA5 VAL 23 HA -0.03 0.14 1.13 -0.75 4.13 4.62 2jovA5 VAL 23 HB 0.00 0.02 -0.07 -0.04 2.12 2.03 2jovA5 VAL 23 HG13 -0.03 0.01 -0.22 -0.04 0.97 0.69 2jovA5 VAL 23 HG23 -0.02 -0.02 -0.24 -0.04 0.95 0.63 2jovA5 LYS 24 H 0.01 0.74 0.39 -0.55 8.42 9.01 2jovA5 LYS 24 HA -0.00 0.39 0.91 -0.75 4.32 4.86 2jovA5 LYS 24 HB2 0.03 -0.06 0.04 -0.04 1.87 1.84 2jovA5 LYS 24 HB3 -0.01 0.03 -0.13 -0.04 1.79 1.65 2jovA5 LYS 24 HG2 -0.00 0.01 -0.13 -0.04 1.46 1.31 2jovA5 LYS 24 HG3 0.02 -0.02 -0.28 -0.04 1.46 1.14 2jovA5 LYS 24 HD2 0.00 -0.02 -0.14 -0.04 1.69 1.49 2jovA5 LYS 24 HD3 0.02 0.04 -0.12 -0.04 1.68 1.58 2jovA5 LYS 24 HE2 -0.00 0.02 -0.12 -0.04 2.99 2.85 2jovA5 LYS 24 HE3 -0.01 -0.04 -0.14 -0.04 2.99 2.75 2jovA5 SER 25 H 0.09 0.17 0.07 -0.55 8.46 8.25 2jovA5 SER 25 HA 0.08 0.16 0.96 -0.75 4.49 4.94 2jovA5 SER 25 HB2 0.13 0.05 0.07 -0.04 3.95 4.16 2jovA5 SER 25 HB3 0.24 0.01 0.07 -0.04 3.93 4.21 2jovA5 ASN 26 H 0.03 0.60 0.34 -0.55 8.53 8.95 2jovA5 ASN 26 HA 0.02 0.06 0.40 -0.75 4.76 4.49 2jovA5 ASN 26 HB2 0.01 0.07 0.23 -0.04 2.88 3.15 2jovA5 ASN 26 HB3 0.01 -0.31 0.29 -0.04 2.79 2.75 2jovA5 ASN 26 HD21 0.00 -0.12 0.06 -0.04 7.03 6.93 2jovA5 ASN 26 HD22 0.00 0.04 -0.00 -0.04 7.74 7.74 2jovA5 LYS 27 H 0.05 -0.01 -0.13 -0.55 8.42 7.77 2jovA5 LYS 27 HA 0.03 0.27 0.89 -0.75 4.32 4.75 2jovA5 LYS 27 HB2 0.04 -0.07 -0.06 -0.04 1.87 1.73 2jovA5 LYS 27 HB3 0.03 0.09 0.02 -0.04 1.79 1.88 2jovA5 LYS 27 HG2 0.02 0.12 -0.12 -0.04 1.46 1.43 2jovA5 LYS 27 HG3 0.02 -0.11 -0.14 -0.04 1.46 1.18 2jovA5 LYS 27 HD2 0.01 0.01 -0.00 -0.04 1.69 1.67 2jovA5 LYS 27 HD3 0.01 -0.02 -0.01 -0.04 1.68 1.62 2jovA5 LYS 27 HE2 0.01 -0.03 0.02 -0.04 2.99 2.94 2jovA5 LYS 27 HE3 0.02 0.18 -0.03 -0.04 2.99 3.12 2jovA5 PRO 28 HA 0.09 0.01 0.02 -0.51 4.44 4.05 2jovA5 PRO 28 HB2 0.05 -0.06 -0.32 -0.04 2.28 1.91 2jovA5 PRO 28 HB3 0.05 0.06 -0.19 -0.04 2.02 1.90 2jovA5 PRO 28 HG2 0.02 -0.00 0.06 -0.04 2.03 2.06 2jovA5 PRO 28 HG3 0.01 0.06 0.03 -0.04 2.03 2.09 2jovA5 PRO 28 HD2 0.02 0.09 0.20 -0.04 3.68 3.95 2jovA5 PRO 28 HD3 0.03 0.17 0.10 -0.04 3.65 3.91 2jovA5 VAL 29 H 0.12 0.67 0.29 -0.55 8.24 8.77 2jovA5 VAL 29 HA 0.05 0.20 0.90 -0.75 4.13 4.52 2jovA5 VAL 29 HB 0.10 0.07 -0.05 -0.04 2.12 2.21 2jovA5 VAL 29 HG13 0.12 -0.02 0.02 -0.04 0.97 1.04 2jovA5 VAL 29 HG23 -0.11 0.03 0.05 -0.04 0.95 0.87 2jovA5 GLU 30 H -0.01 0.16 0.17 -0.55 8.60 8.38 2jovA5 GLU 30 HA 0.04 0.15 0.61 -0.75 4.29 4.34 2jovA5 GLU 30 HB2 -0.03 -0.06 0.13 -0.04 2.09 2.09 2jovA5 GLU 30 HB3 0.01 0.02 0.12 -0.04 1.99 2.10 2jovA5 GLU 30 HG2 0.01 0.08 0.05 -0.04 2.34 2.44 2jovA5 GLU 30 HG3 0.02 0.05 0.03 -0.04 2.34 2.40 2jovA5 ILE 31 H 0.05 0.29 0.21 -0.55 8.25 8.25 2jovA5 ILE 31 HA 0.28 0.10 0.41 -0.75 4.18 4.22 2jovA5 ILE 31 HB -0.05 0.01 0.14 -0.04 1.89 1.96 2jovA5 ILE 31 HG12 0.00 0.01 0.11 -0.04 1.49 1.57 2jovA5 ILE 31 HG13 -0.01 0.00 -0.16 -0.04 1.21 1.00 2jovA5 ILE 31 HG23 0.02 0.03 0.06 -0.04 0.93 1.00 2jovA5 ILE 31 HD13 -0.07 0.03 0.00 -0.04 0.88 0.80 2jovA5 SER 32 H 0.01 0.05 -0.49 -0.55 8.46 7.48 2jovA5 SER 32 HA 0.01 0.14 0.47 -0.75 4.49 4.36 2jovA5 SER 32 HB2 -0.01 0.06 0.03 -0.04 3.95 3.99 2jovA5 SER 32 HB3 -0.00 0.06 0.07 -0.04 3.93 4.01 2jovA5 LYS 33 H -0.10 0.41 -0.33 -0.55 8.42 7.85 2jovA5 LYS 33 HA -0.16 0.18 0.71 -0.75 4.32 4.29 2jovA5 LYS 33 HB2 -0.78 0.13 0.04 -0.04 1.87 1.22 2jovA5 LYS 33 HB3 -1.03 -0.04 0.12 -0.04 1.79 0.80 2jovA5 LYS 33 HG2 -0.13 0.06 -0.06 -0.04 1.46 1.29 2jovA5 LYS 33 HG3 -0.16 -0.07 -0.06 -0.04 1.46 1.13 2jovA5 LYS 33 HD2 -0.22 -0.03 0.04 -0.04 1.69 1.44 2jovA5 LYS 33 HD3 -0.04 0.00 0.01 -0.04 1.68 1.61 2jovA5 LYS 33 HE2 0.03 0.05 0.02 -0.04 2.99 3.04 2jovA5 LYS 33 HE3 -0.00 0.04 -0.01 -0.04 2.99 2.98 2jovA5 TRP 34 H 0.14 0.34 -0.53 -0.55 7.97 7.37 2jovA5 TRP 34 HA 0.11 0.04 0.29 -0.75 4.62 4.30 2jovA5 TRP 34 HB2 0.07 -0.04 0.17 -0.04 3.23 3.40 2jovA5 TRP 34 HB3 0.04 0.07 0.15 -0.04 3.23 3.46 2jovA5 TRP 34 HD1 0.10 -0.01 -0.30 -0.04 7.22 6.97 2jovA5 TRP 34 HE1 -0.00 0.02 -0.05 -0.04 10.20 10.14 2jovA5 TRP 34 HE3 0.19 -0.03 -0.05 -0.04 7.59 7.67 2jovA5 TRP 34 HZ2 -0.16 0.05 0.05 -0.04 7.44 7.34 2jovA5 TRP 34 HZ3 -0.02 0.05 -0.03 -0.04 7.13 7.09 2jovA5 TRP 34 HH2 -0.17 0.10 0.14 -0.04 7.19 7.21 2jovA5 ILE 35 H 0.27 0.24 -0.16 -0.55 8.25 8.05 2jovA5 ILE 35 HA 0.27 0.10 0.33 -0.75 4.18 4.12 2jovA5 ILE 35 HB 0.12 0.04 0.03 -0.04 1.89 2.04 2jovA5 ILE 35 HG12 0.11 0.01 0.02 -0.04 1.49 1.59 2jovA5 ILE 35 HG13 0.07 0.02 -0.13 -0.04 1.21 1.13 2jovA5 ILE 35 HG23 0.20 0.01 0.02 -0.04 0.93 1.12 2jovA5 ILE 35 HD13 0.06 0.02 -0.01 -0.04 0.88 0.91 2jovA5 ASP 36 H 0.03 0.10 -0.56 -0.55 8.40 7.43 2jovA5 ASP 36 HA 0.07 0.13 0.45 -0.75 4.63 4.52 2jovA5 ASP 36 HB2 0.03 0.02 0.06 -0.04 2.71 2.79 2jovA5 ASP 36 HB3 0.04 0.04 0.12 -0.04 2.70 2.86 2jovA5 PHE 37 H -0.00 0.69 0.03 -0.55 8.34 8.50 2jovA5 PHE 37 HA -0.21 0.03 0.40 -0.75 4.62 4.08 2jovA5 PHE 37 HB2 -1.05 0.12 0.10 -0.04 3.15 2.28 2jovA5 PHE 37 HB3 -0.93 -0.03 -0.05 -0.04 3.06 2.00 2jovA5 PHE 37 HD2 -0.60 -0.04 -0.07 -0.04 7.28 6.53 2jovA5 PHE 37 HE2 -0.16 0.01 -0.03 -0.04 7.38 7.16 2jovA5 PHE 37 HZ -0.11 -0.01 -0.01 -0.04 7.32 7.14 2jovA5 SER 38 H 0.06 0.46 -0.26 -0.55 8.46 8.18 2jovA5 SER 38 HA 0.14 0.02 0.36 -0.75 4.49 4.26 2jovA5 SER 38 HB2 0.07 0.01 -0.02 -0.04 3.95 3.96 2jovA5 SER 38 HB3 0.05 -0.02 0.04 -0.04 3.93 3.96 2jovA5 ASN 39 H 0.07 0.33 -0.36 -0.55 8.53 8.03 2jovA5 ASN 39 HA 0.04 0.03 0.44 -0.75 4.76 4.52 2jovA5 ASN 39 HB2 0.05 0.18 0.22 -0.04 2.88 3.28 2jovA5 ASN 39 HB3 0.04 -0.03 -0.02 -0.04 2.79 2.73 2jovA5 ASN 39 HD21 0.05 -0.07 0.02 -0.04 7.03 6.99 2jovA5 ASN 39 HD22 0.05 -0.08 -0.03 -0.04 7.74 7.64 2jovA5 VAL 40 H 0.02 0.40 -0.25 -0.55 8.24 7.87 2jovA5 VAL 40 HA -0.00 0.06 0.39 -0.75 4.13 3.82 2jovA5 VAL 40 HB -0.08 0.11 0.15 -0.04 2.12 2.25 2jovA5 VAL 40 HG13 -0.07 -0.01 -0.10 -0.04 0.97 0.75 2jovA5 VAL 40 HG23 -0.03 0.06 0.02 -0.04 0.95 0.97 2jovA5 LEU 41 H -0.01 0.54 -0.08 -0.55 8.37 8.29 2jovA5 LEU 41 HA -0.03 0.04 0.39 -0.75 4.35 3.99 2jovA5 LEU 41 HB2 0.03 0.07 0.11 -0.04 1.64 1.80 2jovA5 LEU 41 HB3 -0.02 -0.04 0.04 -0.04 1.64 1.58 2jovA5 LEU 41 HG -0.02 0.22 0.02 -0.04 1.64 1.82 2jovA5 LEU 41 HD13 0.19 -0.04 -0.18 -0.04 0.93 0.86 2jovA5 LEU 41 HD23 -0.05 -0.02 -0.05 -0.04 0.89 0.73 2jovA5 SER 42 H 0.01 0.47 -0.42 -0.55 8.46 7.97 2jovA5 SER 42 HA -0.05 0.02 0.49 -0.75 4.49 4.19 2jovA5 SER 42 HB2 0.02 0.13 0.10 -0.04 3.95 4.16 2jovA5 SER 42 HB3 0.02 -0.08 0.13 -0.04 3.93 3.95 2jovA5 ARG 43 H 0.01 0.36 -0.60 -0.55 8.46 7.68 2jovA5 ARG 43 HA 0.16 0.14 0.83 -0.75 4.34 4.71 2jovA5 ARG 43 HB2 0.04 0.09 0.08 -0.04 1.90 2.07 2jovA5 ARG 43 HB3 0.06 -0.09 0.17 -0.04 1.80 1.90 2jovA5 ARG 43 HG2 0.06 -0.02 -0.04 -0.04 1.67 1.63 2jovA5 ARG 43 HG3 0.04 0.05 -0.28 -0.04 1.67 1.44 2jovA5 ARG 43 HD2 0.03 0.03 -0.04 -0.04 3.22 3.19 2jovA5 ARG 43 HD3 0.03 -0.06 -0.00 -0.04 3.22 3.15 2jovA5 LEU 44 H -0.00 0.26 -0.26 -0.55 8.37 7.82 2jovA5 LEU 44 HA 0.08 0.12 0.91 -0.75 4.35 4.71 2jovA5 LEU 44 HB2 -0.01 0.07 -0.07 -0.04 1.64 1.60 2jovA5 LEU 44 HB3 -0.03 -0.06 0.19 -0.04 1.64 1.71 2jovA5 LEU 44 HG -0.00 -0.02 -0.29 -0.04 1.64 1.29 2jovA5 LEU 44 HD13 0.01 0.01 -0.04 -0.04 0.93 0.86 2jovA5 LEU 44 HD23 -0.04 -0.02 -0.11 -0.04 0.89 0.67 2jovA5 TYR 45 H 0.28 0.19 0.02 -0.55 8.29 8.22 2jovA5 TYR 45 HA -0.00 0.44 0.76 -0.75 4.56 5.01 2jovA5 TYR 45 HB2 -0.00 -0.05 0.09 -0.04 3.06 3.06 2jovA5 TYR 45 HB3 -0.00 -0.04 -0.17 -0.04 2.98 2.73 2jovA5 TYR 45 HD2 -0.00 0.01 -0.36 -0.04 7.15 6.76 2jovA5 TYR 45 HE2 0.00 0.03 -0.09 -0.04 6.85 6.76 2jovA5 VAL 46 H -0.01 0.45 0.21 -0.55 8.24 8.34 2jovA5 VAL 46 HA 0.03 0.10 0.74 -0.75 4.13 4.24 2jovA5 VAL 46 HB -0.01 0.03 0.02 -0.04 2.12 2.12 2jovA5 VAL 46 HG13 -0.02 0.02 -0.01 -0.04 0.97 0.92 2jovA5 VAL 46 HG23 0.00 -0.04 -0.10 -0.04 0.95 0.77 2jovA5 GLY 47 H 0.03 0.20 0.08 -0.55 8.43 8.20 2jovA5 GLY 47 HA2 0.04 0.38 1.03 -0.51 4.01 4.95 2jovA5 GLY 47 HA3 0.04 -0.05 0.25 -0.51 4.01 3.74 2jovA5 VAL 48 H 0.02 0.09 -0.35 -0.55 8.24 7.45 2jovA5 VAL 48 HA 0.01 0.26 0.87 -0.75 4.13 4.52 2jovA5 VAL 48 HB 0.01 -0.05 0.09 -0.04 2.12 2.13 2jovA5 VAL 48 HG13 0.01 0.01 -0.09 -0.04 0.97 0.85 2jovA5 VAL 48 HG23 0.01 -0.02 -0.14 -0.04 0.95 0.76 2jovA5 PRO 49 HA 0.03 -0.03 0.41 -0.51 4.44 4.34 2jovA5 PRO 49 HB2 0.02 -0.03 0.07 -0.04 2.28 2.30 2jovA5 PRO 49 HB3 0.03 -0.05 -0.07 -0.04 2.02 1.90 2jovA5 PRO 49 HG2 0.01 0.19 0.02 -0.04 2.03 2.21 2jovA5 PRO 49 HG3 0.03 0.04 -0.14 -0.04 2.03 1.91 2jovA5 PRO 49 HD2 0.01 0.08 0.09 -0.04 3.68 3.82 2jovA5 PRO 49 HD3 0.02 0.20 -0.43 -0.04 3.65 3.39 2jovA5 THR 50 H 0.02 0.11 0.27 -0.55 8.28 8.13 2jovA5 THR 50 HA 0.01 0.17 0.86 -0.75 4.39 4.67 2jovA5 THR 50 HB 0.00 0.05 0.13 -0.04 4.32 4.46 2jovA5 THR 50 HG23 0.01 -0.01 -0.09 -0.04 1.22 1.09 2jovA5 LYS 51 H 0.01 0.10 0.09 -0.55 8.42 8.06 2jovA5 LYS 51 HA 0.01 0.10 0.79 -0.75 4.32 4.46 2jovA5 LYS 51 HB2 0.00 0.08 0.00 -0.04 1.87 1.92 2jovA5 LYS 51 HB3 0.00 -0.08 0.15 -0.04 1.79 1.82 2jovA5 LYS 51 HG2 0.01 -0.05 -0.09 -0.04 1.46 1.29 2jovA5 LYS 51 HG3 0.01 0.03 0.00 -0.04 1.46 1.46 2jovA5 LYS 51 HD2 0.01 0.00 -0.03 -0.04 1.69 1.63 2jovA5 LYS 51 HD3 0.01 -0.00 0.02 -0.04 1.68 1.66 2jovA5 LYS 51 HE2 0.01 -0.04 0.04 -0.04 2.99 2.97 2jovA5 LYS 51 HE3 0.02 0.07 -0.17 -0.04 2.99 2.87 2jovA5 SER 52 H 0.00 0.07 0.02 -0.55 8.46 8.01 2jovA5 SER 52 HA -0.01 0.07 0.26 -0.75 4.49 4.07 2jovA5 SER 52 HB2 -0.01 -0.00 -0.01 -0.04 3.95 3.90 2jovA5 SER 52 HB3 -0.01 0.28 0.01 -0.04 3.93 4.17 2jovA5 GLY 53 H -0.01 0.52 0.39 -0.55 8.43 8.79 2jovA5 GLY 53 HA2 -0.00 -0.03 0.24 -0.51 4.01 3.71 2jovA5 GLY 53 HA3 -0.00 0.12 0.63 -0.51 4.01 4.25 2jovA5 ASN 54 H -0.00 0.35 0.18 -0.55 8.53 8.51 2jovA5 ASN 54 HA -0.00 0.15 0.81 -0.75 4.76 4.96 2jovA5 ASN 54 HB2 -0.00 0.03 -0.02 -0.04 2.88 2.84 2jovA5 ASN 54 HB3 -0.00 0.06 -0.01 -0.04 2.79 2.80 2jovA5 ASN 54 HD21 -0.00 0.60 0.07 -0.04 7.03 7.65 2jovA5 ASN 54 HD22 -0.01 -0.12 -0.02 -0.04 7.74 7.56 2jovA5 VAL 55 H -0.01 0.21 0.08 -0.55 8.24 7.97 2jovA5 VAL 55 HA -0.01 0.09 0.58 -0.75 4.13 4.03 2jovA5 VAL 55 HB -0.01 0.04 0.08 -0.04 2.12 2.19 2jovA5 VAL 55 HG13 -0.02 -0.04 -0.40 -0.04 0.97 0.46 2jovA5 VAL 55 HG23 -0.01 0.02 -0.10 -0.04 0.95 0.82 2jovA5 VAL 56 H -0.02 0.51 0.39 -0.55 8.24 8.58 2jovA5 VAL 56 HA -0.02 0.09 0.54 -0.75 4.13 3.99 2jovA5 VAL 56 HB -0.03 0.01 0.12 -0.04 2.12 2.18 2jovA5 VAL 56 HG13 -0.02 -0.00 -0.10 -0.04 0.97 0.80 2jovA5 VAL 56 HG23 -0.02 -0.00 -0.01 -0.04 0.95 0.88 2jovA5 CYS 57 H -0.04 0.36 0.11 -0.55 8.50 8.38 2jovA5 CYS 57 HA -0.05 0.29 0.89 -0.75 4.58 4.95 2jovA5 CYS 57 HB2 -0.12 -0.21 0.23 -0.04 2.97 2.83 2jovA5 CYS 57 HB3 -0.11 0.09 0.00 -0.04 2.97 2.91 2jovA5 LYS 58 H -0.04 0.33 -0.09 -0.55 8.42 8.07 2jovA5 LYS 58 HA -0.03 -0.04 0.59 -0.75 4.32 4.08 2jovA5 LYS 58 HB2 -0.03 0.06 0.13 -0.04 1.87 2.00 2jovA5 LYS 58 HB3 -0.02 0.00 -0.01 -0.04 1.79 1.72 2jovA5 LYS 58 HG2 -0.02 -0.05 -0.09 -0.04 1.46 1.27 2jovA5 LYS 58 HG3 -0.02 0.09 -0.07 -0.04 1.46 1.42 2jovA5 LYS 58 HD2 -0.02 0.01 0.00 -0.04 1.69 1.65 2jovA5 LYS 58 HD3 -0.01 -0.02 -0.01 -0.04 1.68 1.59 2jovA5 LYS 58 HE2 -0.01 -0.01 0.00 -0.04 2.99 2.93 2jovA5 LYS 58 HE3 -0.01 -0.02 -0.00 -0.04 2.99 2.92 2jovA5 ASN 59 H -0.05 0.11 0.09 -0.55 8.53 8.14 2jovA5 ASN 59 HA -0.06 0.01 0.27 -0.75 4.76 4.23 2jovA5 ASN 59 HB2 -0.04 0.31 0.22 -0.04 2.88 3.34 2jovA5 ASN 59 HB3 -0.04 -0.22 0.12 -0.04 2.79 2.61 2jovA5 ASN 59 HD21 -0.02 -0.26 -0.05 -0.04 7.03 6.66 2jovA5 ASN 59 HD22 -0.01 0.12 -0.09 -0.04 7.74 7.72 2jovA5 ILE 60 H -0.15 0.34 0.08 -0.55 8.25 7.98 2jovA5 ILE 60 HA -0.15 0.09 0.11 -0.75 4.18 3.48 2jovA5 ILE 60 HB -0.31 0.01 0.10 -0.04 1.89 1.65 2jovA5 ILE 60 HG12 -0.34 0.04 -0.30 -0.04 1.49 0.85 2jovA5 ILE 60 HG13 -0.23 0.05 -0.02 -0.04 1.21 0.97 2jovA5 ILE 60 HG23 -0.66 0.00 0.05 -0.04 0.93 0.28 2jovA5 ILE 60 HD13 -0.64 -0.00 -0.02 -0.04 0.88 0.18 2jovA5 MET 61 H -0.17 -0.09 -0.21 -0.55 8.47 7.45 2jovA5 MET 61 HA -0.07 0.29 0.69 -0.75 4.52 4.68 2jovA5 MET 61 HB2 -0.09 -0.09 0.03 -0.04 2.15 1.96 2jovA5 MET 61 HB3 -0.03 0.04 0.15 -0.04 2.03 2.15 2jovA5 MET 61 HG2 -0.06 0.09 0.05 -0.04 2.63 2.66 2jovA5 MET 61 HG3 -0.15 -0.01 -0.44 -0.04 2.56 1.92 2jovA5 MET 61 HE3 -0.02 -0.02 -0.09 -0.04 2.10 1.92 2jovA5 ASN 62 H -0.05 0.44 -0.20 -0.55 8.53 8.17 2jovA5 ASN 62 HA -0.02 0.04 0.27 -0.75 4.76 4.29 2jovA5 ASN 62 HB2 -0.02 0.01 -0.19 -0.04 2.88 2.64 2jovA5 ASN 62 HB3 -0.01 0.17 0.08 -0.04 2.79 2.99 2jovA5 ASN 62 HD21 -0.01 0.02 0.01 -0.04 7.03 7.01 2jovA5 ASN 62 HD22 -0.01 0.00 0.01 -0.04 7.74 7.71 2jovA5 THR 63 H -0.04 -0.11 -0.37 -0.55 8.28 7.22 2jovA5 THR 63 HA 0.04 0.25 0.38 -0.75 4.39 4.30 2jovA5 THR 63 HB 0.13 0.06 0.04 -0.04 4.32 4.51 2jovA5 THR 63 HG23 0.12 0.01 -0.10 -0.04 1.22 1.21 2jovA5 GLY 64 H -0.01 -0.02 -0.21 -0.55 8.43 7.65 2jovA5 GLY 64 HA2 -0.00 0.03 0.23 -0.51 4.01 3.77 2jovA5 GLY 64 HA3 0.01 0.25 0.68 -0.51 4.01 4.44 2jovA5 VAL 65 H -0.00 -0.06 -0.27 -0.55 8.24 7.36 2jovA5 VAL 65 HA 0.01 0.21 0.93 -0.75 4.13 4.53 2jovA5 VAL 65 HB 0.05 -0.08 0.01 -0.04 2.12 2.06 2jovA5 VAL 65 HG13 0.06 -0.06 -0.12 -0.04 0.97 0.81 2jovA5 VAL 65 HG23 0.07 0.05 -0.23 -0.04 0.95 0.80 2jovA5 ASP 66 H -0.00 0.21 0.20 -0.55 8.40 8.27 2jovA5 ASP 66 HA -0.05 0.20 1.08 -0.75 4.63 5.12 2jovA5 ASP 66 HB2 -0.01 0.02 0.11 -0.04 2.71 2.79 2jovA5 ASP 66 HB3 -0.02 0.07 -0.03 -0.04 2.70 2.69 2jovA5 ILE 67 H -0.06 0.59 0.30 -0.55 8.25 8.54 2jovA5 ILE 67 HA 0.01 0.30 0.99 -0.75 4.18 4.73 2jovA5 ILE 67 HB -0.07 -0.13 0.26 -0.04 1.89 1.92 2jovA5 ILE 67 HG12 -0.17 -0.06 0.03 -0.04 1.49 1.25 2jovA5 ILE 67 HG13 -0.21 0.04 -0.01 -0.04 1.21 1.00 2jovA5 ILE 67 HG23 0.01 0.03 -0.12 -0.04 0.93 0.81 2jovA5 ILE 67 HD13 -0.04 0.01 -0.16 -0.04 0.88 0.65 2jovA5 ILE 68 H 0.01 0.58 0.32 -0.55 8.25 8.62 2jovA5 ILE 68 HA -0.01 0.21 1.06 -0.75 4.18 4.68 2jovA5 ILE 68 HB -0.00 0.05 -0.19 -0.04 1.89 1.71 2jovA5 ILE 68 HG12 0.01 0.03 -0.09 -0.04 1.49 1.40 2jovA5 ILE 68 HG13 0.01 -0.07 -0.15 -0.04 1.21 0.96 2jovA5 ILE 68 HG23 -0.00 -0.02 -0.40 -0.04 0.93 0.47 2jovA5 ILE 68 HD13 0.01 0.01 -0.16 -0.04 0.88 0.69 2jovA5 CYS 69 H -0.01 0.62 0.38 -0.55 8.50 8.93 2jovA5 CYS 69 HA -0.02 0.20 1.13 -0.75 4.58 5.14 2jovA5 CYS 69 HB2 -0.02 -0.00 0.04 -0.04 2.97 2.94 2jovA5 CYS 69 HB3 -0.01 0.02 0.14 -0.04 2.97 3.09 2jovA5 THR 70 H -0.03 0.56 0.29 -0.55 8.28 8.56 2jovA5 THR 70 HA -0.01 -0.04 0.94 -0.75 4.39 4.52 2jovA5 THR 70 HB -0.01 0.00 -0.10 -0.04 4.32 4.17 2jovA5 THR 70 HG23 -0.03 0.04 -0.11 -0.04 1.22 1.08 2jovA5 LYS 71 H -0.03 0.09 -0.02 -0.55 8.42 7.91 2jovA5 LYS 71 HA -0.05 0.15 0.78 -0.75 4.32 4.44 2jovA5 LYS 71 HB2 -0.08 0.00 0.10 -0.04 1.87 1.85 2jovA5 LYS 71 HB3 -0.06 -0.01 0.04 -0.04 1.79 1.72 2jovA5 LYS 71 HG2 -0.12 0.09 -0.22 -0.04 1.46 1.17 2jovA5 LYS 71 HG3 -0.15 -0.02 0.07 -0.04 1.46 1.32 2jovA5 LYS 71 HD2 -0.22 -0.03 0.08 -0.04 1.69 1.48 2jovA5 LYS 71 HD3 -0.24 0.03 0.02 -0.04 1.68 1.45 2jovA5 LYS 71 HE2 -0.95 0.02 0.04 -0.04 2.99 2.05 2jovA5 LYS 71 HE3 -0.99 0.03 0.00 -0.04 2.99 1.99 2jovA5 ASN 72 H -0.03 0.14 0.12 -0.55 8.53 8.22 2jovA5 ASN 72 HA 0.01 0.25 0.80 -0.75 4.76 5.07 2jovA5 ASN 72 HB2 0.01 -0.02 0.17 -0.04 2.88 3.01 2jovA5 ASN 72 HB3 0.02 0.06 0.01 -0.04 2.79 2.84 2jovA5 ASN 72 HD21 0.00 -0.01 0.06 -0.04 7.03 7.04 2jovA5 ASN 72 HD22 0.01 0.06 0.04 -0.04 7.74 7.81 2jovA5 LEU 73 H 0.03 0.83 0.31 -0.55 8.37 9.00 2jovA5 LEU 73 HA 0.16 0.12 0.62 -0.75 4.35 4.49 2jovA5 LEU 73 HB2 0.04 -0.13 0.17 -0.04 1.64 1.68 2jovA5 LEU 73 HB3 0.07 0.01 -0.09 -0.04 1.64 1.59 2jovA5 LEU 73 HG 0.11 0.01 -0.13 -0.04 1.64 1.59 2jovA5 LEU 73 HD13 0.02 -0.02 -0.04 -0.04 0.93 0.85 2jovA5 LEU 73 HD23 0.06 -0.00 -0.11 -0.04 0.89 0.80 2jovA5 PRO 74 HA 0.03 0.07 0.71 -0.51 4.44 4.75 2jovA5 PRO 74 HB2 0.01 0.07 0.06 -0.04 2.28 2.37 2jovA5 PRO 74 HB3 0.04 0.04 0.08 -0.04 2.02 2.14 2jovA5 PRO 74 HG2 -0.04 -0.03 0.17 -0.04 2.03 2.09 2jovA5 PRO 74 HG3 0.11 0.06 0.11 -0.04 2.03 2.27 2jovA5 PRO 74 HD2 0.17 -0.06 0.24 -0.04 3.68 3.99 2jovA5 PRO 74 HD3 0.25 0.37 0.32 -0.04 3.65 4.56 2jovA5 LYS 75 H 0.02 0.18 0.08 -0.55 8.42 8.14 2jovA5 LYS 75 HA -0.00 0.16 0.63 -0.75 4.32 4.35 2jovA5 LYS 75 HB2 0.00 0.07 0.05 -0.04 1.87 1.96 2jovA5 LYS 75 HB3 0.01 0.01 0.01 -0.04 1.79 1.79 2jovA5 LYS 75 HG2 0.01 -0.00 0.10 -0.04 1.46 1.52 2jovA5 LYS 75 HG3 0.01 -0.05 -0.03 -0.04 1.46 1.34 2jovA5 LYS 75 HD2 0.01 0.17 0.04 -0.04 1.69 1.86 2jovA5 LYS 75 HD3 0.01 -0.04 0.02 -0.04 1.68 1.62 2jovA5 LYS 75 HE2 0.01 0.07 0.02 -0.04 2.99 3.04 2jovA5 LYS 75 HE3 0.01 -0.00 0.02 -0.04 2.99 2.97 2jovA5 ASP 76 H 0.01 -0.00 0.04 -0.55 8.40 7.89 2jovA5 ASP 76 HA -0.00 0.08 0.48 -0.75 4.63 4.44 2jovA5 ASP 76 HB2 0.00 0.02 0.09 -0.04 2.71 2.78 2jovA5 ASP 76 HB3 0.01 -0.01 0.11 -0.04 2.70 2.77 2jovA5 SER 77 H -0.01 0.20 0.05 -0.55 8.46 8.14 2jovA5 SER 77 HA -0.01 0.16 0.75 -0.75 4.49 4.63 2jovA5 SER 77 HB2 -0.02 0.03 0.11 -0.04 3.95 4.02 2jovA5 SER 77 HB3 -0.02 -0.05 0.02 -0.04 3.93 3.84 2jovA5 LEU 78 H -0.02 0.19 -0.13 -0.55 8.37 7.87 2jovA5 LEU 78 HA -0.10 0.19 0.83 -0.75 4.35 4.51 2jovA5 LEU 78 HB2 0.01 -0.01 0.15 -0.04 1.64 1.75 2jovA5 LEU 78 HB3 -0.04 0.03 0.09 -0.04 1.64 1.68 2jovA5 LEU 78 HG -0.01 -0.07 -0.06 -0.04 1.64 1.46 2jovA5 LEU 78 HD13 0.03 0.00 -0.00 -0.04 0.93 0.92 2jovA5 LEU 78 HD23 -0.03 0.03 -0.01 -0.04 0.89 0.84 2jovA5 GLU 79 H -0.08 0.42 -0.19 -0.55 8.60 8.20 2jovA5 GLU 79 HA -0.04 0.09 0.59 -0.75 4.29 4.17 2jovA5 GLU 79 HB2 0.09 0.04 0.05 -0.04 2.09 2.23 2jovA5 GLU 79 HB3 0.15 -0.01 -0.09 -0.04 1.99 1.99 2jovA5 GLU 79 HG2 0.01 0.01 -0.12 -0.04 2.34 2.21 2jovA5 GLU 79 HG3 0.01 -0.04 -0.20 -0.04 2.34 2.07 2jovA5 HIS 80 H 0.05 0.18 0.05 -0.55 8.41 8.14 2jovA5 HIS 80 HA 0.08 0.22 0.91 -0.75 4.63 5.08 2jovA5 HIS 80 HB2 0.02 -0.02 0.17 -0.04 3.26 3.39 2jovA5 HIS 80 HB3 0.05 0.00 0.01 -0.04 3.20 3.22 2jovA5 HIS 80 HD2 0.04 0.00 -0.05 -0.04 6.97 6.92 2jovA5 HIS 80 HE1 0.02 -0.01 -0.06 -0.04 7.75 7.65 2jovA5 HIS 81 H 0.24 0.25 -0.09 -0.55 8.41 8.25 2jovA5 HIS 81 HA -0.02 0.08 0.70 -0.75 4.63 4.63 2jovA5 HIS 81 HB2 -0.04 0.03 0.08 -0.04 3.26 3.29 2jovA5 HIS 81 HB3 -0.11 0.05 -0.07 -0.04 3.20 3.04 2jovA5 HIS 81 HD2 -0.05 -0.02 -0.25 -0.04 6.97 6.61 2jovA5 HIS 81 HE1 -0.05 0.01 -0.04 -0.04 7.75 7.63 2jovA5 HIS 82 H -0.12 0.14 0.13 -0.55 8.41 8.02 2jovA5 HIS 82 HA 0.10 0.03 0.33 -0.75 4.63 4.33 2jovA5 HIS 82 HB2 0.06 -0.01 0.02 -0.04 3.26 3.29 2jovA5 HIS 82 HB3 0.05 0.03 0.08 -0.04 3.20 3.32 2jovA5 HIS 82 HD2 0.06 -0.00 0.04 -0.04 6.97 7.02 2jovA5 HIS 82 HE1 0.00 0.00 0.05 -0.04 7.75 7.76 2jovA5 HIS 83 H 0.17 0.26 0.19 -0.55 8.41 8.48 2jovA5 HIS 83 HA 0.01 -0.01 0.41 -0.75 4.63 4.28 2jovA5 HIS 83 HB2 -0.05 0.10 -0.23 -0.04 3.26 3.04 2jovA5 HIS 83 HB3 -0.03 0.05 -0.09 -0.04 3.20 3.09 2jovA5 HIS 83 HD2 -0.08 -0.00 0.03 -0.04 6.97 6.88 2jovA5 HIS 83 HE1 -0.07 -0.09 -0.09 -0.04 7.75 7.45 2jovA5 HIS 84 H -0.45 0.14 0.07 -0.55 8.41 7.62 2jovA5 HIS 84 HA 0.02 0.09 0.76 -0.75 4.63 4.74 2jovA5 HIS 84 HB2 -0.01 0.02 0.05 -0.04 3.26 3.28 2jovA5 HIS 84 HB3 -0.03 -0.00 0.09 -0.04 3.20 3.21 2jovA5 HIS 84 HD2 -0.05 0.00 0.02 -0.04 6.97 6.90 2jovA5 HIS 84 HE1 -0.05 0.01 0.03 -0.04 7.75 7.69 2jovA5 HIS 85 H 0.15 0.21 0.15 -0.55 8.41 8.38 2jovA5 HIS 85 HA 0.08 0.05 0.19 -0.75 4.63 4.20 2jovA5 HIS 85 HB2 0.07 -0.05 -0.17 -0.04 3.26 3.08 2jovA5 HIS 85 HB3 0.06 0.18 0.05 -0.04 3.20 3.44 2jovA5 HIS 85 HD2 0.05 0.02 0.03 -0.04 6.97 7.02 2jovA5 HIS 85 HE1 0.02 -0.00 0.01 -0.04 7.75 7.73