============================================================================= 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 -23.598 -5.852 7.816 -99.200 -91.000 PHE 6 1.000 -8.930 -1.542 -1.104 -99.200 -91.000 TYR 18 0.840 7.863 -6.986 -0.337 -99.200 -91.000 TRP 34 1.040 -11.693 -5.494 -0.923 -99.200 -91.000 TRP6 34 1.020 -10.502 -6.934 -2.361 -99.200 -91.000 PHE 37 1.000 -11.480 2.816 -3.087 -99.200 -91.000 TYR 45 0.840 3.210 -1.172 -12.097 -99.200 -91.000 HIS 80 0.900 27.570 -3.497 11.218 -99.200 -91.000 HIS 81 0.900 26.582 -4.706 2.902 -99.200 -91.000 HIS 82 0.900 31.915 -6.564 9.173 -99.200 -91.000 HIS 83 0.900 32.691 -6.143 -0.969 -99.200 -91.000 HIS 84 0.900 35.780 0.321 0.714 -99.200 -91.000 HIS 85 0.900 28.597 2.360 2.740 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jovA13 MET 1 HA -0.03 -0.10 0.20 -0.75 4.52 3.83 2jovA13 MET 1 HB2 0.05 0.01 -0.03 -0.04 2.15 2.14 2jovA13 MET 1 HB3 0.02 0.00 0.04 -0.04 2.03 2.05 2jovA13 MET 1 HG2 0.08 0.04 0.00 -0.04 2.63 2.71 2jovA13 MET 1 HG3 0.05 0.02 -0.00 -0.04 2.56 2.58 2jovA13 MET 1 HE3 0.01 0.01 0.02 -0.04 2.10 2.10 2jovA13 HIS 2 H -0.17 0.07 0.05 -0.55 8.41 7.81 2jovA13 HIS 2 HA 0.01 -0.03 0.39 -0.75 4.63 4.25 2jovA13 HIS 2 HB2 0.00 0.13 -0.01 -0.04 3.26 3.34 2jovA13 HIS 2 HB3 0.01 0.03 0.13 -0.04 3.20 3.32 2jovA13 HIS 2 HD2 -0.00 0.00 -0.11 -0.04 6.97 6.81 2jovA13 HIS 2 HE1 0.00 0.00 0.01 -0.04 7.75 7.72 2jovA13 LYS 3 H 0.04 0.02 -0.00 -0.55 8.42 7.92 2jovA13 LYS 3 HA 0.08 0.03 0.33 -0.75 4.32 4.01 2jovA13 LYS 3 HB2 0.05 -0.02 -0.16 -0.04 1.87 1.71 2jovA13 LYS 3 HB3 0.08 0.01 -0.60 -0.04 1.79 1.24 2jovA13 LYS 3 HG2 0.04 -0.07 -0.30 -0.04 1.46 1.09 2jovA13 LYS 3 HG3 0.02 -0.06 -0.12 -0.04 1.46 1.26 2jovA13 LYS 3 HD2 0.03 0.02 -0.10 -0.04 1.69 1.59 2jovA13 LYS 3 HD3 0.05 0.11 -0.19 -0.04 1.68 1.60 2jovA13 LYS 3 HE2 0.02 -0.07 -0.04 -0.04 2.99 2.87 2jovA13 LYS 3 HE3 0.01 -0.01 -0.04 -0.04 2.99 2.91 2jovA13 ASP 4 H 0.13 0.67 0.22 -0.55 8.40 8.87 2jovA13 ASP 4 HA 0.10 0.16 0.81 -0.75 4.63 4.95 2jovA13 ASP 4 HB2 0.08 0.10 -0.15 -0.04 2.71 2.69 2jovA13 ASP 4 HB3 0.18 -0.04 -0.04 -0.04 2.70 2.76 2jovA13 ILE 5 H 0.11 0.19 0.10 -0.55 8.25 8.10 2jovA13 ILE 5 HA 0.15 0.06 0.66 -0.75 4.18 4.30 2jovA13 ILE 5 HB 0.08 -0.01 0.15 -0.04 1.89 2.08 2jovA13 ILE 5 HG12 0.07 -0.07 -0.01 -0.04 1.49 1.44 2jovA13 ILE 5 HG13 0.06 0.04 -0.02 -0.04 1.21 1.25 2jovA13 ILE 5 HG23 0.08 0.07 -0.14 -0.04 0.93 0.89 2jovA13 ILE 5 HD13 0.07 0.07 -0.31 -0.04 0.88 0.67 2jovA13 PHE 6 H 0.31 0.17 0.21 -0.55 8.34 8.48 2jovA13 PHE 6 HA 0.27 0.06 0.29 -0.75 4.62 4.49 2jovA13 PHE 6 HB2 0.17 0.04 0.06 -0.04 3.15 3.38 2jovA13 PHE 6 HB3 0.08 -0.07 0.14 -0.04 3.06 3.17 2jovA13 PHE 6 HD2 -0.30 -0.04 -0.11 -0.04 7.28 6.79 2jovA13 PHE 6 HE2 -0.64 0.15 -0.08 -0.04 7.38 6.78 2jovA13 PHE 6 HZ -0.33 0.01 -0.31 -0.04 7.32 6.65 2jovA13 THR 7 H 0.11 0.24 0.34 -0.55 8.28 8.42 2jovA13 THR 7 HA -0.22 0.35 1.22 -0.75 4.39 4.99 2jovA13 THR 7 HB 0.05 -0.04 0.21 -0.04 4.32 4.50 2jovA13 THR 7 HG23 -0.02 0.00 -0.02 -0.04 1.22 1.14 2jovA13 SER 8 H -0.36 0.61 0.25 -0.55 8.46 8.42 2jovA13 SER 8 HA -0.19 0.16 0.71 -0.75 4.49 4.41 2jovA13 SER 8 HB2 -0.80 -0.00 -0.14 -0.04 3.95 2.96 2jovA13 SER 8 HB3 -0.50 -0.08 0.17 -0.04 3.93 3.48 2jovA13 VAL 9 H -0.19 0.23 0.16 -0.55 8.24 7.88 2jovA13 VAL 9 HA -0.11 0.16 1.02 -0.75 4.13 4.45 2jovA13 VAL 9 HB -0.07 -0.02 -0.15 -0.04 2.12 1.84 2jovA13 VAL 9 HG13 -0.06 -0.00 -0.04 -0.04 0.97 0.83 2jovA13 VAL 9 HG23 -0.11 0.02 -0.25 -0.04 0.95 0.57 2jovA13 VAL 10 H -0.10 0.68 0.31 -0.55 8.24 8.58 2jovA13 VAL 10 HA -0.10 0.20 0.94 -0.75 4.13 4.42 2jovA13 VAL 10 HB -0.06 -0.11 -0.02 -0.04 2.12 1.89 2jovA13 VAL 10 HG13 -0.08 0.03 -0.07 -0.04 0.97 0.81 2jovA13 VAL 10 HG23 -0.09 0.06 0.02 -0.04 0.95 0.90 2jovA13 ARG 11 H -0.20 0.56 0.28 -0.55 8.46 8.55 2jovA13 ARG 11 HA -0.20 0.00 0.80 -0.75 4.34 4.18 2jovA13 ARG 11 HB2 -0.63 0.30 0.24 -0.04 1.90 1.77 2jovA13 ARG 11 HB3 -0.56 -0.01 0.10 -0.04 1.80 1.29 2jovA13 ARG 11 HG2 -0.17 -0.08 0.03 -0.04 1.67 1.41 2jovA13 ARG 11 HG3 -0.19 -0.04 0.06 -0.04 1.67 1.46 2jovA13 ARG 11 HD2 -0.23 0.39 0.19 -0.04 3.22 3.52 2jovA13 ARG 11 HD3 -0.18 -0.05 0.06 -0.04 3.22 3.00 2jovA13 VAL 12 H -0.15 0.48 0.47 -0.55 8.24 8.49 2jovA13 VAL 12 HA -0.05 0.17 0.88 -0.75 4.13 4.38 2jovA13 VAL 12 HB -0.12 0.00 -0.61 -0.04 2.12 1.35 2jovA13 VAL 12 HG13 -0.00 0.02 -0.21 -0.04 0.97 0.74 2jovA13 VAL 12 HG23 -0.10 -0.00 -0.29 -0.04 0.95 0.51 2jovA13 ARG 13 H 0.05 0.48 -0.02 -0.55 8.46 8.42 2jovA13 ARG 13 HA 0.11 0.21 1.00 -0.75 4.34 4.90 2jovA13 ARG 13 HB2 0.16 0.02 -0.17 -0.04 1.90 1.87 2jovA13 ARG 13 HB3 0.07 -0.08 -0.13 -0.04 1.80 1.61 2jovA13 ARG 13 HG2 0.04 -0.01 -0.10 -0.04 1.67 1.56 2jovA13 ARG 13 HG3 0.07 0.04 0.05 -0.04 1.67 1.79 2jovA13 ARG 13 HD2 -0.02 -0.00 -0.04 -0.04 3.22 3.12 2jovA13 ARG 13 HD3 0.01 0.03 -0.07 -0.04 3.22 3.15 2jovA13 GLY 14 H 0.05 0.13 0.11 -0.55 8.43 8.19 2jovA13 GLY 14 HA2 0.05 0.29 0.52 -0.51 4.01 4.36 2jovA13 GLY 14 HA3 0.04 -0.01 0.46 -0.51 4.01 4.00 2jovA13 SER 15 H 0.04 0.79 0.14 -0.55 8.46 8.89 2jovA13 SER 15 HA 0.03 0.10 0.79 -0.75 4.49 4.64 2jovA13 SER 15 HB2 0.03 0.35 0.07 -0.04 3.95 4.35 2jovA13 SER 15 HB3 0.02 -0.07 0.13 -0.04 3.93 3.98 2jovA13 LYS 16 H 0.05 0.11 -0.13 -0.55 8.42 7.89 2jovA13 LYS 16 HA 0.04 0.08 0.42 -0.75 4.32 4.10 2jovA13 LYS 16 HB2 0.05 0.20 -0.01 -0.04 1.87 2.07 2jovA13 LYS 16 HB3 0.04 0.03 0.03 -0.04 1.79 1.85 2jovA13 LYS 16 HG2 0.05 -0.08 -0.31 -0.04 1.46 1.08 2jovA13 LYS 16 HG3 0.04 0.11 -0.35 -0.04 1.46 1.22 2jovA13 LYS 16 HD2 0.07 0.01 -0.09 -0.04 1.69 1.64 2jovA13 LYS 16 HD3 0.11 -0.04 -0.55 -0.04 1.68 1.17 2jovA13 LYS 16 HE2 0.09 -0.01 -0.31 -0.04 2.99 2.72 2jovA13 LYS 16 HE3 0.12 -0.10 -0.28 -0.04 2.99 2.69 2jovA13 LYS 17 H 0.04 0.51 0.17 -0.55 8.42 8.59 2jovA13 LYS 17 HA 0.06 0.10 0.59 -0.75 4.32 4.32 2jovA13 LYS 17 HB2 0.02 -0.01 0.11 -0.04 1.87 1.94 2jovA13 LYS 17 HB3 -0.00 0.01 0.27 -0.04 1.79 2.03 2jovA13 LYS 17 HG2 0.02 -0.01 -0.01 -0.04 1.46 1.42 2jovA13 LYS 17 HG3 0.02 -0.00 0.01 -0.04 1.46 1.45 2jovA13 LYS 17 HD2 0.00 -0.02 0.01 -0.04 1.69 1.64 2jovA13 LYS 17 HD3 0.00 0.00 0.02 -0.04 1.68 1.67 2jovA13 LYS 17 HE2 -0.02 -0.03 0.02 -0.04 2.99 2.92 2jovA13 LYS 17 HE3 -0.04 0.03 0.08 -0.04 2.99 3.02 2jovA13 TYR 18 H 0.13 0.48 0.02 -0.55 8.29 8.37 2jovA13 TYR 18 HA 0.01 -0.02 0.36 -0.75 4.56 4.15 2jovA13 TYR 18 HB2 0.00 0.14 -0.26 -0.04 3.06 2.90 2jovA13 TYR 18 HB3 0.00 0.02 -0.20 -0.04 2.98 2.76 2jovA13 TYR 18 HD2 -0.00 -0.08 0.09 -0.04 7.15 7.12 2jovA13 TYR 18 HE2 -0.00 -0.06 0.06 -0.04 6.85 6.80 2jovA13 ASN 19 H 0.08 0.09 0.16 -0.55 8.53 8.31 2jovA13 ASN 19 HA -0.00 0.22 0.62 -0.75 4.76 4.84 2jovA13 ASN 19 HB2 -0.03 -0.03 0.10 -0.04 2.88 2.88 2jovA13 ASN 19 HB3 -0.01 0.04 0.07 -0.04 2.79 2.85 2jovA13 ASN 19 HD21 0.04 0.05 0.03 -0.04 7.03 7.11 2jovA13 ASN 19 HD22 0.05 -0.01 -0.02 -0.04 7.74 7.71 2jovA13 VAL 20 H -0.60 0.06 0.16 -0.55 8.24 7.31 2jovA13 VAL 20 HA -0.22 0.22 0.86 -0.75 4.13 4.22 2jovA13 VAL 20 HB -0.18 0.02 0.03 -0.04 2.12 1.95 2jovA13 VAL 20 HG13 -0.12 -0.01 -0.13 -0.04 0.97 0.66 2jovA13 VAL 20 HG23 -0.20 -0.03 -0.09 -0.04 0.95 0.60 2jovA13 VAL 21 H -0.19 0.56 0.24 -0.55 8.24 8.31 2jovA13 VAL 21 HA -0.18 0.12 0.59 -0.75 4.13 3.91 2jovA13 VAL 21 HB -0.13 0.07 -0.31 -0.04 2.12 1.71 2jovA13 VAL 21 HG13 -0.06 0.00 -0.16 -0.04 0.97 0.71 2jovA13 VAL 21 HG23 0.04 0.03 -0.05 -0.04 0.95 0.93 2jovA13 PRO 22 HA -0.08 0.22 0.93 -0.51 4.44 5.00 2jovA13 PRO 22 HB2 -0.03 0.04 0.03 -0.04 2.28 2.28 2jovA13 PRO 22 HB3 -0.03 0.02 0.09 -0.04 2.02 2.06 2jovA13 PRO 22 HG2 0.01 -0.07 0.10 -0.04 2.03 2.02 2jovA13 PRO 22 HG3 0.01 0.05 0.06 -0.04 2.03 2.12 2jovA13 PRO 22 HD2 0.02 0.08 0.23 -0.04 3.68 3.96 2jovA13 PRO 22 HD3 -0.01 0.15 0.14 -0.04 3.65 3.89 2jovA13 VAL 23 H -0.11 0.69 0.34 -0.55 8.24 8.61 2jovA13 VAL 23 HA -0.03 0.05 1.01 -0.75 4.13 4.40 2jovA13 VAL 23 HB -0.01 0.05 -0.14 -0.04 2.12 1.98 2jovA13 VAL 23 HG13 -0.04 0.00 -0.28 -0.04 0.97 0.61 2jovA13 VAL 23 HG23 -0.05 -0.01 -0.30 -0.04 0.95 0.55 2jovA13 LYS 24 H -0.00 0.78 0.37 -0.55 8.42 9.01 2jovA13 LYS 24 HA -0.03 0.46 0.98 -0.75 4.32 4.98 2jovA13 LYS 24 HB2 0.03 -0.01 0.02 -0.04 1.87 1.87 2jovA13 LYS 24 HB3 -0.00 -0.00 -0.11 -0.04 1.79 1.64 2jovA13 LYS 24 HG2 0.00 -0.06 -0.09 -0.04 1.46 1.27 2jovA13 LYS 24 HG3 0.02 -0.05 -0.22 -0.04 1.46 1.17 2jovA13 LYS 24 HD2 0.01 -0.04 -0.14 -0.04 1.69 1.48 2jovA13 LYS 24 HD3 0.02 0.08 -0.15 -0.04 1.68 1.59 2jovA13 LYS 24 HE2 0.02 0.02 -0.08 -0.04 2.99 2.91 2jovA13 LYS 24 HE3 0.01 -0.05 -0.10 -0.04 2.99 2.81 2jovA13 SER 25 H 0.11 0.19 0.04 -0.55 8.46 8.25 2jovA13 SER 25 HA 0.06 0.10 1.04 -0.75 4.49 4.94 2jovA13 SER 25 HB2 0.10 -0.01 0.11 -0.04 3.95 4.10 2jovA13 SER 25 HB3 0.24 0.02 0.08 -0.04 3.93 4.23 2jovA13 ASN 26 H 0.02 0.21 0.19 -0.55 8.53 8.40 2jovA13 ASN 26 HA 0.03 0.11 0.45 -0.75 4.76 4.59 2jovA13 ASN 26 HB2 0.01 0.03 0.09 -0.04 2.88 2.97 2jovA13 ASN 26 HB3 0.01 0.08 0.16 -0.04 2.79 3.00 2jovA13 ASN 26 HD21 0.00 0.05 0.02 -0.04 7.03 7.06 2jovA13 ASN 26 HD22 -0.00 0.00 0.08 -0.04 7.74 7.77 2jovA13 LYS 27 H 0.04 -0.03 -0.11 -0.55 8.42 7.76 2jovA13 LYS 27 HA 0.04 0.28 0.88 -0.75 4.32 4.76 2jovA13 LYS 27 HB2 0.03 -0.11 -0.02 -0.04 1.87 1.74 2jovA13 LYS 27 HB3 0.04 0.11 -0.03 -0.04 1.79 1.87 2jovA13 LYS 27 HG2 0.02 0.08 -0.05 -0.04 1.46 1.48 2jovA13 LYS 27 HG3 0.02 -0.12 -0.22 -0.04 1.46 1.10 2jovA13 LYS 27 HD2 0.02 0.03 -0.04 -0.04 1.69 1.66 2jovA13 LYS 27 HD3 0.01 0.02 -0.02 -0.04 1.68 1.65 2jovA13 LYS 27 HE2 0.00 -0.10 0.05 -0.04 2.99 2.90 2jovA13 LYS 27 HE3 0.02 -0.08 -0.08 -0.04 2.99 2.80 2jovA13 PRO 28 HA 0.10 0.03 0.17 -0.51 4.44 4.23 2jovA13 PRO 28 HB2 0.05 -0.01 -0.05 -0.04 2.28 2.23 2jovA13 PRO 28 HB3 0.07 0.03 -0.24 -0.04 2.02 1.85 2jovA13 PRO 28 HG2 0.04 0.04 0.02 -0.04 2.03 2.09 2jovA13 PRO 28 HG3 0.05 0.06 -0.03 -0.04 2.03 2.07 2jovA13 PRO 28 HD2 0.04 0.09 0.15 -0.04 3.68 3.92 2jovA13 PRO 28 HD3 0.04 0.22 0.18 -0.04 3.65 4.05 2jovA13 VAL 29 H 0.15 0.52 0.28 -0.55 8.24 8.64 2jovA13 VAL 29 HA 0.09 0.18 0.84 -0.75 4.13 4.48 2jovA13 VAL 29 HB 0.17 0.03 -0.04 -0.04 2.12 2.23 2jovA13 VAL 29 HG13 0.27 -0.01 0.06 -0.04 0.97 1.25 2jovA13 VAL 29 HG23 0.14 0.03 -0.02 -0.04 0.95 1.07 2jovA13 GLU 30 H 0.05 0.16 0.13 -0.55 8.60 8.39 2jovA13 GLU 30 HA 0.05 0.13 0.45 -0.75 4.29 4.17 2jovA13 GLU 30 HB2 -0.01 -0.03 0.15 -0.04 2.09 2.17 2jovA13 GLU 30 HB3 0.01 -0.08 0.04 -0.04 1.99 1.92 2jovA13 GLU 30 HG2 0.02 -0.01 0.07 -0.04 2.34 2.39 2jovA13 GLU 30 HG3 0.01 0.03 0.05 -0.04 2.34 2.38 2jovA13 ILE 31 H 0.07 0.36 0.20 -0.55 8.25 8.33 2jovA13 ILE 31 HA 0.20 0.07 0.38 -0.75 4.18 4.08 2jovA13 ILE 31 HB 0.00 -0.02 0.11 -0.04 1.89 1.94 2jovA13 ILE 31 HG12 0.04 0.10 0.14 -0.04 1.49 1.73 2jovA13 ILE 31 HG13 0.02 -0.06 -0.12 -0.04 1.21 1.01 2jovA13 ILE 31 HG23 0.05 0.03 0.11 -0.04 0.93 1.08 2jovA13 ILE 31 HD13 0.00 0.03 0.04 -0.04 0.88 0.91 2jovA13 SER 32 H 0.03 0.08 -0.46 -0.55 8.46 7.56 2jovA13 SER 32 HA 0.02 0.13 0.43 -0.75 4.49 4.31 2jovA13 SER 32 HB2 -0.02 -0.01 0.01 -0.04 3.95 3.89 2jovA13 SER 32 HB3 -0.01 0.04 0.05 -0.04 3.93 3.97 2jovA13 LYS 33 H -0.06 0.44 -0.28 -0.55 8.42 7.97 2jovA13 LYS 33 HA -0.23 0.10 0.65 -0.75 4.32 4.09 2jovA13 LYS 33 HB2 -0.42 0.11 0.05 -0.04 1.87 1.57 2jovA13 LYS 33 HB3 -1.10 -0.05 0.14 -0.04 1.79 0.74 2jovA13 LYS 33 HG2 -0.20 0.03 -0.10 -0.04 1.46 1.15 2jovA13 LYS 33 HG3 -0.16 -0.01 -0.03 -0.04 1.46 1.22 2jovA13 LYS 33 HD2 -0.15 0.01 -0.01 -0.04 1.69 1.50 2jovA13 LYS 33 HD3 -0.37 -0.03 -0.00 -0.04 1.68 1.24 2jovA13 LYS 33 HE2 -0.06 0.00 -0.02 -0.04 2.99 2.87 2jovA13 LYS 33 HE3 -0.04 0.07 -0.01 -0.04 2.99 2.96 2jovA13 TRP 34 H 0.18 0.36 -0.62 -0.55 7.97 7.33 2jovA13 TRP 34 HA 0.22 0.04 0.48 -0.75 4.62 4.60 2jovA13 TRP 34 HB2 0.10 0.03 0.13 -0.04 3.23 3.45 2jovA13 TRP 34 HB3 0.07 0.07 0.07 -0.04 3.23 3.40 2jovA13 TRP 34 HD1 0.23 -0.02 -0.05 -0.04 7.22 7.34 2jovA13 TRP 34 HE1 -0.09 0.03 0.06 -0.04 10.20 10.16 2jovA13 TRP 34 HE3 0.09 0.00 -0.40 -0.04 7.59 7.24 2jovA13 TRP 34 HZ2 -0.11 0.17 0.10 -0.04 7.44 7.57 2jovA13 TRP 34 HZ3 0.04 0.01 -0.05 -0.04 7.13 7.08 2jovA13 TRP 34 HH2 -0.02 0.00 0.02 -0.04 7.19 7.14 2jovA13 ILE 35 H 0.24 0.28 -0.21 -0.55 8.25 8.01 2jovA13 ILE 35 HA 0.29 0.10 0.40 -0.75 4.18 4.23 2jovA13 ILE 35 HB 0.07 0.06 0.08 -0.04 1.89 2.07 2jovA13 ILE 35 HG12 0.26 0.01 0.00 -0.04 1.49 1.72 2jovA13 ILE 35 HG13 0.23 0.01 0.07 -0.04 1.21 1.48 2jovA13 ILE 35 HG23 0.09 0.01 -0.05 -0.04 0.93 0.94 2jovA13 ILE 35 HD13 0.06 0.02 0.04 -0.04 0.88 0.95 2jovA13 ASP 36 H -0.11 0.08 -0.25 -0.55 8.40 7.57 2jovA13 ASP 36 HA -0.05 0.09 0.35 -0.75 4.63 4.26 2jovA13 ASP 36 HB2 -0.49 0.02 0.18 -0.04 2.71 2.38 2jovA13 ASP 36 HB3 -0.21 0.03 -0.05 -0.04 2.70 2.43 2jovA13 PHE 37 H -0.48 0.60 -0.15 -0.55 8.34 7.77 2jovA13 PHE 37 HA -0.23 0.04 0.30 -0.75 4.62 3.97 2jovA13 PHE 37 HB2 -1.56 0.09 0.07 -0.04 3.15 1.71 2jovA13 PHE 37 HB3 -0.82 -0.04 -0.02 -0.04 3.06 2.14 2jovA13 PHE 37 HD2 -0.72 -0.02 -0.10 -0.04 7.28 6.40 2jovA13 PHE 37 HE2 -0.17 0.01 -0.08 -0.04 7.38 7.10 2jovA13 PHE 37 HZ -0.12 0.01 -0.04 -0.04 7.32 7.13 2jovA13 SER 38 H -0.03 0.43 -0.26 -0.55 8.46 8.05 2jovA13 SER 38 HA 0.05 0.04 0.49 -0.75 4.49 4.31 2jovA13 SER 38 HB2 -0.11 -0.01 0.06 -0.04 3.95 3.84 2jovA13 SER 38 HB3 -0.41 -0.02 0.10 -0.04 3.93 3.55 2jovA13 ASN 39 H 0.01 0.47 -0.32 -0.55 8.53 8.14 2jovA13 ASN 39 HA 0.02 0.02 0.46 -0.75 4.76 4.51 2jovA13 ASN 39 HB2 0.03 0.07 0.13 -0.04 2.88 3.06 2jovA13 ASN 39 HB3 0.01 0.20 0.18 -0.04 2.79 3.14 2jovA13 ASN 39 HD21 0.01 -0.01 -0.02 -0.04 7.03 6.97 2jovA13 ASN 39 HD22 0.01 -0.03 -0.03 -0.04 7.74 7.65 2jovA13 VAL 40 H 0.02 0.30 -0.37 -0.55 8.24 7.65 2jovA13 VAL 40 HA 0.01 0.10 0.60 -0.75 4.13 4.09 2jovA13 VAL 40 HB 0.01 0.12 0.17 -0.04 2.12 2.38 2jovA13 VAL 40 HG13 -0.01 -0.03 -0.08 -0.04 0.97 0.81 2jovA13 VAL 40 HG23 0.05 0.08 -0.00 -0.04 0.95 1.03 2jovA13 LEU 41 H 0.01 0.60 0.08 -0.55 8.37 8.51 2jovA13 LEU 41 HA -0.04 -0.01 0.37 -0.75 4.35 3.91 2jovA13 LEU 41 HB2 -0.02 0.10 0.18 -0.04 1.64 1.86 2jovA13 LEU 41 HB3 -0.05 -0.06 0.17 -0.04 1.64 1.66 2jovA13 LEU 41 HG 0.04 0.31 0.04 -0.04 1.64 1.99 2jovA13 LEU 41 HD13 0.16 -0.04 -0.24 -0.04 0.93 0.77 2jovA13 LEU 41 HD23 -0.03 -0.03 -0.06 -0.04 0.89 0.73 2jovA13 SER 42 H -0.03 0.35 -0.45 -0.55 8.46 7.78 2jovA13 SER 42 HA -0.12 0.07 0.66 -0.75 4.49 4.34 2jovA13 SER 42 HB2 -0.02 -0.05 0.07 -0.04 3.95 3.91 2jovA13 SER 42 HB3 -0.03 -0.03 0.10 -0.04 3.93 3.93 2jovA13 ARG 43 H -0.02 0.28 -0.34 -0.55 8.46 7.83 2jovA13 ARG 43 HA 0.11 0.13 0.79 -0.75 4.34 4.61 2jovA13 ARG 43 HB2 0.04 0.02 0.10 -0.04 1.90 2.02 2jovA13 ARG 43 HB3 0.03 0.05 0.11 -0.04 1.80 1.96 2jovA13 ARG 43 HG2 0.04 -0.06 0.05 -0.04 1.67 1.66 2jovA13 ARG 43 HG3 0.08 -0.03 0.10 -0.04 1.67 1.77 2jovA13 ARG 43 HD2 0.12 0.06 0.12 -0.04 3.22 3.48 2jovA13 ARG 43 HD3 0.06 -0.01 0.04 -0.04 3.22 3.26 2jovA13 LEU 44 H -0.05 0.10 -0.24 -0.55 8.37 7.63 2jovA13 LEU 44 HA 0.07 0.04 0.67 -0.75 4.35 4.38 2jovA13 LEU 44 HB2 -0.01 0.02 -0.00 -0.04 1.64 1.60 2jovA13 LEU 44 HB3 -0.06 0.02 0.13 -0.04 1.64 1.69 2jovA13 LEU 44 HG -0.01 0.01 -0.21 -0.04 1.64 1.39 2jovA13 LEU 44 HD13 0.01 -0.01 -0.01 -0.04 0.93 0.88 2jovA13 LEU 44 HD23 -0.04 -0.02 -0.10 -0.04 0.89 0.70 2jovA13 TYR 45 H 0.16 0.12 0.08 -0.55 8.29 8.09 2jovA13 TYR 45 HA -0.02 0.52 0.83 -0.75 4.56 5.13 2jovA13 TYR 45 HB2 -0.01 -0.05 0.08 -0.04 3.06 3.04 2jovA13 TYR 45 HB3 -0.01 -0.07 -0.09 -0.04 2.98 2.76 2jovA13 TYR 45 HD2 -0.01 0.02 -0.38 -0.04 7.15 6.74 2jovA13 TYR 45 HE2 -0.01 -0.00 -0.08 -0.04 6.85 6.71 2jovA13 VAL 46 H -0.02 0.58 0.19 -0.55 8.24 8.44 2jovA13 VAL 46 HA 0.04 0.16 1.01 -0.75 4.13 4.58 2jovA13 VAL 46 HB 0.00 -0.10 0.07 -0.04 2.12 2.04 2jovA13 VAL 46 HG13 -0.00 0.01 -0.08 -0.04 0.97 0.85 2jovA13 VAL 46 HG23 -0.03 0.04 -0.06 -0.04 0.95 0.86 2jovA13 GLY 47 H 0.03 0.15 0.19 -0.55 8.43 8.24 2jovA13 GLY 47 HA2 0.03 0.36 0.94 -0.51 4.01 4.83 2jovA13 GLY 47 HA3 0.03 -0.02 0.32 -0.51 4.01 3.84 2jovA13 VAL 48 H 0.01 -0.07 -0.04 -0.55 8.24 7.59 2jovA13 VAL 48 HA 0.02 0.11 0.24 -0.75 4.13 3.74 2jovA13 VAL 48 HB 0.01 0.01 -0.04 -0.04 2.12 2.05 2jovA13 VAL 48 HG13 0.01 -0.01 0.04 -0.04 0.97 0.98 2jovA13 VAL 48 HG23 0.00 -0.01 -0.00 -0.04 0.95 0.89 2jovA13 PRO 49 HA 0.04 0.14 0.66 -0.51 4.44 4.77 2jovA13 PRO 49 HB2 0.02 -0.03 0.14 -0.04 2.28 2.37 2jovA13 PRO 49 HB3 0.04 0.05 -0.15 -0.04 2.02 1.91 2jovA13 PRO 49 HG2 0.02 -0.05 0.07 -0.04 2.03 2.04 2jovA13 PRO 49 HG3 0.03 0.18 -0.03 -0.04 2.03 2.16 2jovA13 PRO 49 HD2 0.02 0.03 0.03 -0.04 3.68 3.72 2jovA13 PRO 49 HD3 0.02 0.14 0.11 -0.04 3.65 3.89 2jovA13 THR 50 H 0.02 0.23 -0.32 -0.55 8.28 7.66 2jovA13 THR 50 HA 0.01 0.11 0.50 -0.75 4.39 4.26 2jovA13 THR 50 HB 0.01 0.21 0.01 -0.04 4.32 4.51 2jovA13 THR 50 HG23 0.00 -0.02 -0.03 -0.04 1.22 1.14 2jovA13 LYS 51 H 0.01 0.08 0.07 -0.55 8.42 8.02 2jovA13 LYS 51 HA 0.01 0.13 0.78 -0.75 4.32 4.48 2jovA13 LYS 51 HB2 0.00 -0.01 0.07 -0.04 1.87 1.89 2jovA13 LYS 51 HB3 0.01 0.02 0.09 -0.04 1.79 1.86 2jovA13 LYS 51 HG2 0.00 0.01 0.02 -0.04 1.46 1.45 2jovA13 LYS 51 HG3 0.00 -0.01 0.05 -0.04 1.46 1.46 2jovA13 LYS 51 HD2 0.01 0.07 -0.32 -0.04 1.69 1.41 2jovA13 LYS 51 HD3 0.00 -0.01 -0.05 -0.04 1.68 1.58 2jovA13 LYS 51 HE2 0.00 -0.02 -0.01 -0.04 2.99 2.92 2jovA13 LYS 51 HE3 0.00 0.01 -0.04 -0.04 2.99 2.92 2jovA13 SER 52 H 0.01 0.06 0.01 -0.55 8.46 7.99 2jovA13 SER 52 HA 0.01 0.07 0.13 -0.75 4.49 3.94 2jovA13 SER 52 HB2 0.01 0.07 0.03 -0.04 3.95 4.01 2jovA13 SER 52 HB3 0.01 -0.04 0.04 -0.04 3.93 3.89 2jovA13 GLY 53 H 0.00 0.43 0.38 -0.55 8.43 8.69 2jovA13 GLY 53 HA2 0.00 -0.04 0.24 -0.51 4.01 3.70 2jovA13 GLY 53 HA3 0.00 0.07 0.45 -0.51 4.01 4.02 2jovA13 ASN 54 H 0.00 0.41 0.11 -0.55 8.53 8.51 2jovA13 ASN 54 HA -0.00 0.15 0.84 -0.75 4.76 4.99 2jovA13 ASN 54 HB2 -0.00 -0.01 -0.03 -0.04 2.88 2.79 2jovA13 ASN 54 HB3 0.00 0.13 -0.08 -0.04 2.79 2.81 2jovA13 ASN 54 HD21 0.01 0.73 -0.00 -0.04 7.03 7.72 2jovA13 ASN 54 HD22 0.00 -0.08 -0.10 -0.04 7.74 7.52 2jovA13 VAL 55 H -0.01 0.18 0.09 -0.55 8.24 7.95 2jovA13 VAL 55 HA -0.02 0.10 0.44 -0.75 4.13 3.90 2jovA13 VAL 55 HB -0.02 0.02 0.07 -0.04 2.12 2.16 2jovA13 VAL 55 HG13 -0.03 -0.03 -0.38 -0.04 0.97 0.50 2jovA13 VAL 55 HG23 -0.01 0.02 -0.08 -0.04 0.95 0.83 2jovA13 VAL 56 H -0.03 0.67 0.42 -0.55 8.24 8.75 2jovA13 VAL 56 HA -0.02 0.12 0.69 -0.75 4.13 4.17 2jovA13 VAL 56 HB -0.04 -0.02 0.09 -0.04 2.12 2.11 2jovA13 VAL 56 HG13 -0.03 -0.01 -0.11 -0.04 0.97 0.78 2jovA13 VAL 56 HG23 -0.02 0.01 -0.05 -0.04 0.95 0.85 2jovA13 CYS 57 H -0.06 0.33 0.16 -0.55 8.50 8.39 2jovA13 CYS 57 HA -0.06 0.24 0.90 -0.75 4.58 4.90 2jovA13 CYS 57 HB2 -0.14 -0.09 0.15 -0.04 2.97 2.84 2jovA13 CYS 57 HB3 -0.11 0.02 -0.02 -0.04 2.97 2.82 2jovA13 LYS 58 H -0.05 0.29 0.01 -0.55 8.42 8.12 2jovA13 LYS 58 HA -0.06 0.04 0.95 -0.75 4.32 4.49 2jovA13 LYS 58 HB2 -0.03 0.02 -0.05 -0.04 1.87 1.77 2jovA13 LYS 58 HB3 -0.03 0.06 0.08 -0.04 1.79 1.86 2jovA13 LYS 58 HG2 -0.03 0.01 -0.25 -0.04 1.46 1.15 2jovA13 LYS 58 HG3 -0.03 -0.05 -0.05 -0.04 1.46 1.29 2jovA13 LYS 58 HD2 -0.02 0.01 -0.05 -0.04 1.69 1.60 2jovA13 LYS 58 HD3 -0.02 0.03 -0.05 -0.04 1.68 1.60 2jovA13 LYS 58 HE2 -0.01 0.03 -0.04 -0.04 2.99 2.92 2jovA13 LYS 58 HE3 -0.02 -0.01 -0.08 -0.04 2.99 2.85 2jovA13 ASN 59 H -0.07 0.54 0.21 -0.55 8.53 8.67 2jovA13 ASN 59 HA -0.06 -0.30 0.44 -0.75 4.76 4.09 2jovA13 ASN 59 HB2 -0.03 0.03 -0.15 -0.04 2.88 2.69 2jovA13 ASN 59 HB3 -0.03 0.25 0.26 -0.04 2.79 3.22 2jovA13 ASN 59 HD21 -0.02 0.04 0.01 -0.04 7.03 7.02 2jovA13 ASN 59 HD22 -0.01 0.13 -0.12 -0.04 7.74 7.70 2jovA13 ILE 60 H -0.16 0.22 0.07 -0.55 8.25 7.83 2jovA13 ILE 60 HA -0.10 0.13 0.36 -0.75 4.18 3.82 2jovA13 ILE 60 HB -0.26 0.03 -0.04 -0.04 1.89 1.58 2jovA13 ILE 60 HG12 -0.12 0.03 -0.25 -0.04 1.49 1.11 2jovA13 ILE 60 HG13 -0.11 0.02 -0.02 -0.04 1.21 1.06 2jovA13 ILE 60 HG23 -0.72 0.00 0.04 -0.04 0.93 0.22 2jovA13 ILE 60 HD13 -0.33 0.00 -0.03 -0.04 0.88 0.48 2jovA13 MET 61 H -0.03 0.22 0.20 -0.55 8.47 8.31 2jovA13 MET 61 HA 0.01 0.05 0.29 -0.75 4.52 4.12 2jovA13 MET 61 HB2 0.12 0.18 -0.12 -0.04 2.15 2.29 2jovA13 MET 61 HB3 0.05 0.03 0.13 -0.04 2.03 2.21 2jovA13 MET 61 HG2 0.04 0.04 -0.02 -0.04 2.63 2.65 2jovA13 MET 61 HG3 0.05 -0.12 -0.28 -0.04 2.56 2.18 2jovA13 MET 61 HE3 0.03 0.01 -0.02 -0.04 2.10 2.07 2jovA13 ASN 62 H -0.02 0.22 -0.43 -0.55 8.53 7.77 2jovA13 ASN 62 HA -0.01 -0.04 0.23 -0.75 4.76 4.18 2jovA13 ASN 62 HB2 0.00 0.20 0.03 -0.04 2.88 3.08 2jovA13 ASN 62 HB3 0.00 -0.00 0.11 -0.04 2.79 2.85 2jovA13 ASN 62 HD21 -0.01 -0.03 0.06 -0.04 7.03 7.01 2jovA13 ASN 62 HD22 -0.01 0.01 0.01 -0.04 7.74 7.72 2jovA13 THR 63 H -0.02 -0.19 -0.13 -0.55 8.28 7.39 2jovA13 THR 63 HA 0.02 0.30 0.86 -0.75 4.39 4.82 2jovA13 THR 63 HB 0.04 -0.02 -0.07 -0.04 4.32 4.24 2jovA13 THR 63 HG23 0.12 0.04 -0.22 -0.04 1.22 1.11 2jovA13 GLY 64 H -0.02 -0.15 0.18 -0.55 8.43 7.88 2jovA13 GLY 64 HA2 -0.02 0.04 0.31 -0.51 4.01 3.83 2jovA13 GLY 64 HA3 -0.00 0.31 0.90 -0.51 4.01 4.71 2jovA13 VAL 65 H -0.05 -0.10 0.16 -0.55 8.24 7.70 2jovA13 VAL 65 HA -0.03 0.25 0.94 -0.75 4.13 4.54 2jovA13 VAL 65 HB -0.02 0.08 -0.07 -0.04 2.12 2.07 2jovA13 VAL 65 HG13 -0.23 -0.01 -0.01 -0.04 0.97 0.68 2jovA13 VAL 65 HG23 -0.02 0.03 -0.02 -0.04 0.95 0.90 2jovA13 ASP 66 H -0.03 0.23 0.16 -0.55 8.40 8.21 2jovA13 ASP 66 HA -0.07 0.19 1.20 -0.75 4.63 5.20 2jovA13 ASP 66 HB2 -0.03 0.06 -0.05 -0.04 2.71 2.64 2jovA13 ASP 66 HB3 -0.03 -0.00 0.03 -0.04 2.70 2.65 2jovA13 ILE 67 H -0.10 0.73 0.26 -0.55 8.25 8.59 2jovA13 ILE 67 HA -0.03 0.14 0.77 -0.75 4.18 4.31 2jovA13 ILE 67 HB -0.10 -0.14 0.27 -0.04 1.89 1.88 2jovA13 ILE 67 HG12 -0.28 -0.00 0.05 -0.04 1.49 1.21 2jovA13 ILE 67 HG13 -0.36 0.01 0.01 -0.04 1.21 0.83 2jovA13 ILE 67 HG23 0.03 0.04 -0.16 -0.04 0.93 0.80 2jovA13 ILE 67 HD13 -0.19 -0.01 -0.08 -0.04 0.88 0.57 2jovA13 ILE 68 H 0.00 0.46 0.36 -0.55 8.25 8.52 2jovA13 ILE 68 HA -0.01 0.23 0.99 -0.75 4.18 4.63 2jovA13 ILE 68 HB -0.00 0.01 -0.23 -0.04 1.89 1.63 2jovA13 ILE 68 HG12 0.01 0.01 0.01 -0.04 1.49 1.47 2jovA13 ILE 68 HG13 0.01 -0.06 -0.13 -0.04 1.21 0.99 2jovA13 ILE 68 HG23 -0.01 0.01 -0.44 -0.04 0.93 0.45 2jovA13 ILE 68 HD13 0.01 0.00 -0.12 -0.04 0.88 0.73 2jovA13 CYS 69 H -0.01 0.72 0.36 -0.55 8.50 9.02 2jovA13 CYS 69 HA -0.01 0.09 1.03 -0.75 4.58 4.94 2jovA13 CYS 69 HB2 -0.02 -0.02 0.03 -0.04 2.97 2.93 2jovA13 CYS 69 HB3 -0.00 0.02 0.10 -0.04 2.97 3.05 2jovA13 THR 70 H -0.00 0.33 0.24 -0.55 8.28 8.29 2jovA13 THR 70 HA 0.01 -0.08 0.96 -0.75 4.39 4.52 2jovA13 THR 70 HB 0.00 0.01 -0.11 -0.04 4.32 4.18 2jovA13 THR 70 HG23 0.00 0.02 -0.13 -0.04 1.22 1.08 2jovA13 LYS 71 H 0.01 0.09 0.06 -0.55 8.42 8.03 2jovA13 LYS 71 HA 0.03 0.16 0.87 -0.75 4.32 4.62 2jovA13 LYS 71 HB2 0.04 -0.02 0.07 -0.04 1.87 1.91 2jovA13 LYS 71 HB3 0.06 0.03 0.04 -0.04 1.79 1.88 2jovA13 LYS 71 HG2 0.11 0.16 -0.13 -0.04 1.46 1.56 2jovA13 LYS 71 HG3 0.05 -0.04 0.10 -0.04 1.46 1.52 2jovA13 LYS 71 HD2 0.08 -0.04 0.04 -0.04 1.69 1.73 2jovA13 LYS 71 HD3 0.20 0.02 0.04 -0.04 1.68 1.89 2jovA13 LYS 71 HE2 0.15 0.07 0.03 -0.04 2.99 3.20 2jovA13 LYS 71 HE3 0.06 -0.03 0.03 -0.04 2.99 3.02 2jovA13 ASN 72 H 0.03 0.12 0.10 -0.55 8.53 8.24 2jovA13 ASN 72 HA 0.03 0.23 0.65 -0.75 4.76 4.91 2jovA13 ASN 72 HB2 0.01 -0.03 0.12 -0.04 2.88 2.94 2jovA13 ASN 72 HB3 0.01 0.09 -0.02 -0.04 2.79 2.82 2jovA13 ASN 72 HD21 0.00 -0.03 0.04 -0.04 7.03 7.00 2jovA13 ASN 72 HD22 0.00 0.06 0.02 -0.04 7.74 7.78 2jovA13 LEU 73 H 0.04 0.69 0.14 -0.55 8.37 8.69 2jovA13 LEU 73 HA 0.14 0.13 0.42 -0.75 4.35 4.28 2jovA13 LEU 73 HB2 0.05 -0.17 0.06 -0.04 1.64 1.54 2jovA13 LEU 73 HB3 0.09 0.04 -0.14 -0.04 1.64 1.59 2jovA13 LEU 73 HG 0.05 0.24 0.00 -0.04 1.64 1.89 2jovA13 LEU 73 HD13 0.18 -0.01 -0.21 -0.04 0.93 0.84 2jovA13 LEU 73 HD23 0.04 -0.07 -0.12 -0.04 0.89 0.71 2jovA13 PRO 74 HA -0.02 0.03 0.32 -0.51 4.44 4.26 2jovA13 PRO 74 HB2 -0.06 0.04 0.21 -0.04 2.28 2.43 2jovA13 PRO 74 HB3 -0.08 -0.02 0.08 -0.04 2.02 1.95 2jovA13 PRO 74 HG2 -0.35 0.13 0.16 -0.04 2.03 1.93 2jovA13 PRO 74 HG3 -0.20 0.02 0.11 -0.04 2.03 1.92 2jovA13 PRO 74 HD2 0.08 0.08 0.03 -0.04 3.68 3.84 2jovA13 PRO 74 HD3 0.01 0.21 0.27 -0.04 3.65 4.10 2jovA13 LYS 75 H 0.00 0.23 0.24 -0.55 8.42 8.34 2jovA13 LYS 75 HA 0.01 0.10 0.65 -0.75 4.32 4.32 2jovA13 LYS 75 HB2 0.02 0.05 0.01 -0.04 1.87 1.91 2jovA13 LYS 75 HB3 0.01 -0.02 0.20 -0.04 1.79 1.93 2jovA13 LYS 75 HG2 0.01 -0.06 -0.13 -0.04 1.46 1.24 2jovA13 LYS 75 HG3 0.02 0.07 0.13 -0.04 1.46 1.64 2jovA13 LYS 75 HD2 0.02 0.04 0.05 -0.04 1.69 1.76 2jovA13 LYS 75 HD3 0.01 -0.04 0.01 -0.04 1.68 1.62 2jovA13 LYS 75 HE2 0.02 -0.06 0.01 -0.04 2.99 2.92 2jovA13 LYS 75 HE3 0.02 0.13 0.06 -0.04 2.99 3.16 2jovA13 ASP 76 H 0.00 0.17 0.17 -0.55 8.40 8.20 2jovA13 ASP 76 HA -0.01 0.07 0.51 -0.75 4.63 4.45 2jovA13 ASP 76 HB2 -0.00 0.03 0.13 -0.04 2.71 2.83 2jovA13 ASP 76 HB3 -0.00 -0.00 0.20 -0.04 2.70 2.86 2jovA13 SER 77 H -0.03 0.25 0.28 -0.55 8.46 8.42 2jovA13 SER 77 HA -0.03 0.08 0.75 -0.75 4.49 4.54 2jovA13 SER 77 HB2 -0.07 0.04 0.17 -0.04 3.95 4.05 2jovA13 SER 77 HB3 -0.05 -0.07 0.06 -0.04 3.93 3.83 2jovA13 LEU 78 H -0.03 0.18 0.15 -0.55 8.37 8.12 2jovA13 LEU 78 HA -0.02 0.15 0.39 -0.75 4.35 4.12 2jovA13 LEU 78 HB2 -0.01 -0.01 0.05 -0.04 1.64 1.63 2jovA13 LEU 78 HB3 0.00 0.00 0.10 -0.04 1.64 1.70 2jovA13 LEU 78 HG -0.02 0.07 -0.01 -0.04 1.64 1.64 2jovA13 LEU 78 HD13 -0.01 -0.00 0.00 -0.04 0.93 0.88 2jovA13 LEU 78 HD23 -0.01 0.01 -0.10 -0.04 0.89 0.74 2jovA13 GLU 79 H -0.06 0.01 -0.30 -0.55 8.60 7.70 2jovA13 GLU 79 HA -0.09 0.12 0.69 -0.75 4.29 4.26 2jovA13 GLU 79 HB2 -0.06 -0.00 0.02 -0.04 2.09 2.01 2jovA13 GLU 79 HB3 -0.07 -0.01 0.10 -0.04 1.99 1.97 2jovA13 GLU 79 HG2 -0.10 -0.03 -0.42 -0.04 2.34 1.75 2jovA13 GLU 79 HG3 -0.12 0.04 -0.11 -0.04 2.34 2.10 2jovA13 HIS 80 H -0.08 0.24 0.10 -0.55 8.41 8.12 2jovA13 HIS 80 HA -0.33 0.13 0.69 -0.75 4.63 4.37 2jovA13 HIS 80 HB2 -0.21 0.04 0.02 -0.04 3.26 3.06 2jovA13 HIS 80 HB3 -0.16 0.03 0.06 -0.04 3.20 3.10 2jovA13 HIS 80 HD2 -0.06 0.14 0.14 -0.04 6.97 7.15 2jovA13 HIS 80 HE1 0.04 -0.02 0.02 -0.04 7.75 7.75 2jovA13 HIS 81 H -0.63 0.28 0.12 -0.55 8.41 7.63 2jovA13 HIS 81 HA -0.08 0.04 0.45 -0.75 4.63 4.28 2jovA13 HIS 81 HB2 -0.01 0.01 -0.09 -0.04 3.26 3.15 2jovA13 HIS 81 HB3 -0.04 0.01 0.00 -0.04 3.20 3.12 2jovA13 HIS 81 HD2 -0.04 -0.00 0.02 -0.04 6.97 6.90 2jovA13 HIS 81 HE1 -0.06 -0.17 0.04 -0.04 7.75 7.52 2jovA13 HIS 82 H 0.22 0.13 0.13 -0.55 8.41 8.35 2jovA13 HIS 82 HA 0.12 0.06 0.50 -0.75 4.63 4.55 2jovA13 HIS 82 HB2 0.05 -0.01 0.18 -0.04 3.26 3.44 2jovA13 HIS 82 HB3 0.06 0.02 -0.02 -0.04 3.20 3.22 2jovA13 HIS 82 HD2 0.06 -0.01 -0.04 -0.04 6.97 6.94 2jovA13 HIS 82 HE1 0.03 -0.01 0.01 -0.04 7.75 7.75 2jovA13 HIS 83 H 0.20 0.11 0.16 -0.55 8.41 8.33 2jovA13 HIS 83 HA 0.08 0.14 0.54 -0.75 4.63 4.64 2jovA13 HIS 83 HB2 -0.02 0.13 -0.19 -0.04 3.26 3.15 2jovA13 HIS 83 HB3 0.03 -0.13 -0.02 -0.04 3.20 3.03 2jovA13 HIS 83 HD2 0.06 -0.09 -0.11 -0.04 6.97 6.78 2jovA13 HIS 83 HE1 -0.01 0.00 0.00 -0.04 7.75 7.70 2jovA13 HIS 84 H 0.24 0.11 0.17 -0.55 8.41 8.38 2jovA13 HIS 84 HA 0.03 0.09 0.34 -0.75 4.63 4.34 2jovA13 HIS 84 HB2 -0.14 0.27 0.12 -0.04 3.26 3.47 2jovA13 HIS 84 HB3 0.07 -0.09 -0.05 -0.04 3.20 3.09 2jovA13 HIS 84 HD2 -0.01 0.03 0.09 -0.04 6.97 7.03 2jovA13 HIS 84 HE1 0.01 -0.01 -0.02 -0.04 7.75 7.69 2jovA13 HIS 85 H 0.30 0.06 0.08 -0.55 8.41 8.31 2jovA13 HIS 85 HA 0.02 0.19 0.29 -0.75 4.63 4.38 2jovA13 HIS 85 HB2 -0.02 0.13 -0.02 -0.04 3.26 3.32 2jovA13 HIS 85 HB3 0.12 -0.01 -0.00 -0.04 3.20 3.26 2jovA13 HIS 85 HD2 0.08 -0.00 0.03 -0.04 6.97 7.03 2jovA13 HIS 85 HE1 -0.01 0.00 0.02 -0.04 7.75 7.72