============================================================================= 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 -18.791 -6.117 7.693 -99.200 -91.000 PHE 6 1.000 -9.893 -2.426 -1.518 -99.200 -91.000 TYR 18 0.840 7.440 -7.438 2.357 -99.200 -91.000 TRP 34 1.040 -15.972 -6.244 -4.170 -99.200 -91.000 TRP6 34 1.020 -15.214 -7.527 -5.997 -99.200 -91.000 PHE 37 1.000 -12.337 2.397 -2.744 -99.200 -91.000 TYR 45 0.840 2.279 -0.946 -12.038 -99.200 -91.000 HIS 80 0.900 31.521 2.205 8.573 -99.200 -91.000 HIS 81 0.900 25.950 8.561 7.880 -99.200 -91.000 HIS 82 0.900 33.078 8.222 14.359 -99.200 -91.000 HIS 83 0.900 29.004 3.732 17.676 -99.200 -91.000 HIS 84 0.900 22.040 6.417 16.881 -99.200 -91.000 HIS 85 0.900 27.159 11.857 20.288 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jovA8 MET 1 HA 0.04 -0.01 0.16 -0.75 4.52 3.96 2jovA8 MET 1 HB2 0.04 0.00 0.04 -0.04 2.15 2.19 2jovA8 MET 1 HB3 0.06 -0.05 0.02 -0.04 2.03 2.02 2jovA8 MET 1 HG2 0.03 0.00 -0.03 -0.04 2.63 2.59 2jovA8 MET 1 HG3 0.05 -0.01 -0.20 -0.04 2.56 2.36 2jovA8 MET 1 HE3 0.02 0.00 -0.00 -0.04 2.10 2.08 2jovA8 HIS 2 H 0.15 0.16 0.06 -0.55 8.41 8.23 2jovA8 HIS 2 HA 0.02 0.06 0.56 -0.75 4.63 4.52 2jovA8 HIS 2 HB2 0.02 -0.00 0.10 -0.04 3.26 3.34 2jovA8 HIS 2 HB3 0.03 -0.04 0.18 -0.04 3.20 3.33 2jovA8 HIS 2 HD2 0.03 -0.08 -0.12 -0.04 6.97 6.76 2jovA8 HIS 2 HE1 0.01 -0.00 -0.05 -0.04 7.75 7.67 2jovA8 LYS 3 H -0.15 0.23 0.25 -0.55 8.42 8.20 2jovA8 LYS 3 HA -0.05 0.09 0.93 -0.75 4.32 4.54 2jovA8 LYS 3 HB2 -0.06 -0.04 0.05 -0.04 1.87 1.78 2jovA8 LYS 3 HB3 -0.02 0.11 -0.37 -0.04 1.79 1.47 2jovA8 LYS 3 HG2 0.01 -0.12 -0.17 -0.04 1.46 1.14 2jovA8 LYS 3 HG3 -0.01 0.19 -0.13 -0.04 1.46 1.47 2jovA8 LYS 3 HD2 -0.01 -0.01 -0.03 -0.04 1.69 1.61 2jovA8 LYS 3 HD3 0.01 0.03 -0.12 -0.04 1.68 1.56 2jovA8 LYS 3 HE2 0.02 -0.06 -0.05 -0.04 2.99 2.86 2jovA8 LYS 3 HE3 0.01 0.05 -0.02 -0.04 2.99 2.99 2jovA8 ASP 4 H -0.01 0.48 0.19 -0.55 8.40 8.50 2jovA8 ASP 4 HA -0.13 0.22 0.81 -0.75 4.63 4.77 2jovA8 ASP 4 HB2 0.03 0.02 -0.18 -0.04 2.71 2.55 2jovA8 ASP 4 HB3 0.09 -0.03 -0.18 -0.04 2.70 2.55 2jovA8 ILE 5 H 0.02 0.18 0.09 -0.55 8.25 7.99 2jovA8 ILE 5 HA 0.04 0.11 0.74 -0.75 4.18 4.32 2jovA8 ILE 5 HB 0.00 -0.03 0.17 -0.04 1.89 1.99 2jovA8 ILE 5 HG12 -0.00 -0.07 -0.01 -0.04 1.49 1.36 2jovA8 ILE 5 HG13 -0.00 0.02 -0.01 -0.04 1.21 1.18 2jovA8 ILE 5 HG23 -0.00 0.08 -0.09 -0.04 0.93 0.88 2jovA8 ILE 5 HD13 -0.00 0.08 -0.23 -0.04 0.88 0.69 2jovA8 PHE 6 H 0.18 0.19 0.17 -0.55 8.34 8.32 2jovA8 PHE 6 HA 0.06 0.02 0.43 -0.75 4.62 4.39 2jovA8 PHE 6 HB2 0.12 0.02 0.04 -0.04 3.15 3.29 2jovA8 PHE 6 HB3 -0.07 -0.03 0.10 -0.04 3.06 3.01 2jovA8 PHE 6 HD2 0.10 -0.04 -0.17 -0.04 7.28 7.13 2jovA8 PHE 6 HE2 0.20 0.00 -0.14 -0.04 7.38 7.41 2jovA8 PHE 6 HZ 0.18 0.00 -0.16 -0.04 7.32 7.31 2jovA8 THR 7 H -0.39 0.17 0.26 -0.55 8.28 7.77 2jovA8 THR 7 HA -0.21 0.32 1.15 -0.75 4.39 4.89 2jovA8 THR 7 HB -0.15 -0.06 0.14 -0.04 4.32 4.21 2jovA8 THR 7 HG23 -0.10 0.02 -0.07 -0.04 1.22 1.03 2jovA8 SER 8 H -0.19 0.74 0.31 -0.55 8.46 8.77 2jovA8 SER 8 HA -0.19 0.18 0.78 -0.75 4.49 4.50 2jovA8 SER 8 HB2 -0.46 -0.01 -0.28 -0.04 3.95 3.16 2jovA8 SER 8 HB3 0.00 0.00 -0.12 -0.04 3.93 3.77 2jovA8 VAL 9 H -0.01 0.23 0.13 -0.55 8.24 8.04 2jovA8 VAL 9 HA -0.01 0.18 0.99 -0.75 4.13 4.53 2jovA8 VAL 9 HB 0.01 -0.01 0.05 -0.04 2.12 2.13 2jovA8 VAL 9 HG13 0.03 0.01 -0.31 -0.04 0.97 0.66 2jovA8 VAL 9 HG23 -0.02 -0.01 -0.21 -0.04 0.95 0.67 2jovA8 VAL 10 H 0.00 0.60 0.25 -0.55 8.24 8.55 2jovA8 VAL 10 HA -0.01 0.23 0.94 -0.75 4.13 4.55 2jovA8 VAL 10 HB -0.03 0.22 0.16 -0.04 2.12 2.43 2jovA8 VAL 10 HG13 0.01 -0.03 -0.17 -0.04 0.97 0.74 2jovA8 VAL 10 HG23 0.01 0.01 -0.10 -0.04 0.95 0.82 2jovA8 ARG 11 H -0.03 0.29 0.23 -0.55 8.46 8.40 2jovA8 ARG 11 HA 0.08 0.13 0.87 -0.75 4.34 4.67 2jovA8 ARG 11 HB2 0.18 0.03 0.17 -0.04 1.90 2.24 2jovA8 ARG 11 HB3 0.23 0.04 -0.01 -0.04 1.80 2.02 2jovA8 ARG 11 HG2 0.10 0.02 -0.01 -0.04 1.67 1.73 2jovA8 ARG 11 HG3 0.07 -0.02 -0.01 -0.04 1.67 1.67 2jovA8 ARG 11 HD2 0.35 0.04 0.01 -0.04 3.22 3.58 2jovA8 ARG 11 HD3 0.21 0.00 -0.01 -0.04 3.22 3.37 2jovA8 VAL 12 H 0.09 0.78 0.39 -0.55 8.24 8.95 2jovA8 VAL 12 HA 0.08 0.27 1.05 -0.75 4.13 4.78 2jovA8 VAL 12 HB 0.08 0.06 -0.04 -0.04 2.12 2.17 2jovA8 VAL 12 HG13 0.05 -0.00 -0.20 -0.04 0.97 0.77 2jovA8 VAL 12 HG23 0.05 -0.04 -0.24 -0.04 0.95 0.68 2jovA8 ARG 13 H 0.08 0.68 0.32 -0.55 8.46 8.98 2jovA8 ARG 13 HA 0.04 0.18 0.89 -0.75 4.34 4.70 2jovA8 ARG 13 HB2 0.04 -0.01 -0.05 -0.04 1.90 1.84 2jovA8 ARG 13 HB3 0.01 -0.06 0.04 -0.04 1.80 1.75 2jovA8 ARG 13 HG2 0.01 0.03 -0.11 -0.04 1.67 1.57 2jovA8 ARG 13 HG3 0.10 0.02 -0.17 -0.04 1.67 1.58 2jovA8 ARG 13 HD2 -0.08 -0.02 -0.04 -0.04 3.22 3.03 2jovA8 ARG 13 HD3 -0.26 0.01 -0.07 -0.04 3.22 2.86 2jovA8 GLY 14 H 0.02 0.12 0.12 -0.55 8.43 8.14 2jovA8 GLY 14 HA2 0.02 -0.02 0.28 -0.51 4.01 3.78 2jovA8 GLY 14 HA3 0.02 0.24 0.79 -0.51 4.01 4.56 2jovA8 SER 15 H 0.02 0.13 0.06 -0.55 8.46 8.12 2jovA8 SER 15 HA 0.01 0.12 0.53 -0.75 4.49 4.39 2jovA8 SER 15 HB2 0.01 0.04 0.12 -0.04 3.95 4.08 2jovA8 SER 15 HB3 0.01 -0.02 0.09 -0.04 3.93 3.97 2jovA8 LYS 16 H 0.02 0.45 0.18 -0.55 8.42 8.52 2jovA8 LYS 16 HA 0.02 0.19 0.57 -0.75 4.32 4.35 2jovA8 LYS 16 HB2 0.05 -0.24 0.04 -0.04 1.87 1.68 2jovA8 LYS 16 HB3 0.03 0.14 -0.09 -0.04 1.79 1.83 2jovA8 LYS 16 HG2 0.05 -0.04 -0.31 -0.04 1.46 1.12 2jovA8 LYS 16 HG3 0.03 -0.10 -0.67 -0.04 1.46 0.68 2jovA8 LYS 16 HD2 0.04 -0.01 -0.35 -0.04 1.69 1.32 2jovA8 LYS 16 HD3 0.07 -0.03 -0.75 -0.04 1.68 0.93 2jovA8 LYS 16 HE2 0.07 0.18 -0.17 -0.04 2.99 3.04 2jovA8 LYS 16 HE3 0.05 -0.09 -0.60 -0.04 2.99 2.30 2jovA8 LYS 17 H 0.04 0.15 0.11 -0.55 8.42 8.17 2jovA8 LYS 17 HA -0.01 0.16 0.66 -0.75 4.32 4.38 2jovA8 LYS 17 HB2 0.02 0.02 0.17 -0.04 1.87 2.04 2jovA8 LYS 17 HB3 -0.00 -0.01 0.10 -0.04 1.79 1.83 2jovA8 LYS 17 HG2 -0.02 0.02 0.01 -0.04 1.46 1.43 2jovA8 LYS 17 HG3 -0.03 -0.01 0.03 -0.04 1.46 1.41 2jovA8 LYS 17 HD2 -0.12 -0.03 -0.05 -0.04 1.69 1.45 2jovA8 LYS 17 HD3 -0.06 0.05 0.10 -0.04 1.68 1.73 2jovA8 LYS 17 HE2 -0.04 0.01 0.01 -0.04 2.99 2.94 2jovA8 LYS 17 HE3 -0.05 -0.01 0.00 -0.04 2.99 2.89 2jovA8 TYR 18 H 0.15 0.04 0.08 -0.55 8.29 8.01 2jovA8 TYR 18 HA 0.00 0.03 0.49 -0.75 4.56 4.34 2jovA8 TYR 18 HB2 0.00 -0.05 0.14 -0.04 3.06 3.11 2jovA8 TYR 18 HB3 0.01 0.03 -0.06 -0.04 2.98 2.92 2jovA8 TYR 18 HD2 0.00 0.07 0.05 -0.04 7.15 7.24 2jovA8 TYR 18 HE2 -0.00 0.01 0.05 -0.04 6.85 6.87 2jovA8 ASN 19 H 0.04 0.15 0.27 -0.55 8.53 8.44 2jovA8 ASN 19 HA 0.07 0.27 0.54 -0.75 4.76 4.90 2jovA8 ASN 19 HB2 0.03 -0.07 0.12 -0.04 2.88 2.93 2jovA8 ASN 19 HB3 0.05 -0.00 0.14 -0.04 2.79 2.93 2jovA8 ASN 19 HD21 0.00 -0.08 0.06 -0.04 7.03 6.97 2jovA8 ASN 19 HD22 -0.00 0.01 0.06 -0.04 7.74 7.76 2jovA8 VAL 20 H 0.21 0.06 -0.04 -0.55 8.24 7.91 2jovA8 VAL 20 HA 0.08 0.21 0.95 -0.75 4.13 4.62 2jovA8 VAL 20 HB 0.07 0.04 -0.08 -0.04 2.12 2.10 2jovA8 VAL 20 HG13 0.06 -0.01 -0.18 -0.04 0.97 0.81 2jovA8 VAL 20 HG23 0.11 -0.03 0.01 -0.04 0.95 1.00 2jovA8 VAL 21 H 0.04 0.51 0.16 -0.55 8.24 8.40 2jovA8 VAL 21 HA -0.08 0.22 1.01 -0.75 4.13 4.53 2jovA8 VAL 21 HB -0.06 0.03 -0.15 -0.04 2.12 1.90 2jovA8 VAL 21 HG13 -0.01 0.00 -0.09 -0.04 0.97 0.83 2jovA8 VAL 21 HG23 -0.12 0.03 -0.06 -0.04 0.95 0.75 2jovA8 PRO 22 HA -0.04 0.26 0.94 -0.51 4.44 5.10 2jovA8 PRO 22 HB2 -0.05 0.03 0.02 -0.04 2.28 2.23 2jovA8 PRO 22 HB3 -0.03 0.03 0.10 -0.04 2.02 2.08 2jovA8 PRO 22 HG2 -0.09 -0.07 0.13 -0.04 2.03 1.96 2jovA8 PRO 22 HG3 -0.05 0.06 0.08 -0.04 2.03 2.08 2jovA8 PRO 22 HD2 -0.17 0.04 0.28 -0.04 3.68 3.79 2jovA8 PRO 22 HD3 -0.02 0.20 0.09 -0.04 3.65 3.88 2jovA8 VAL 23 H -0.04 0.64 0.34 -0.55 8.24 8.63 2jovA8 VAL 23 HA -0.03 0.17 1.01 -0.75 4.13 4.52 2jovA8 VAL 23 HB -0.00 0.01 -0.13 -0.04 2.12 1.95 2jovA8 VAL 23 HG13 -0.01 0.02 -0.24 -0.04 0.97 0.70 2jovA8 VAL 23 HG23 0.02 -0.02 -0.21 -0.04 0.95 0.70 2jovA8 LYS 24 H -0.02 0.73 0.38 -0.55 8.42 8.96 2jovA8 LYS 24 HA -0.04 0.34 1.06 -0.75 4.32 4.93 2jovA8 LYS 24 HB2 -0.02 -0.01 0.02 -0.04 1.87 1.81 2jovA8 LYS 24 HB3 -0.04 0.00 -0.19 -0.04 1.79 1.52 2jovA8 LYS 24 HG2 -0.03 0.21 0.03 -0.04 1.46 1.63 2jovA8 LYS 24 HG3 -0.02 -0.03 -0.27 -0.04 1.46 1.10 2jovA8 LYS 24 HD2 -0.03 -0.02 -0.13 -0.04 1.69 1.47 2jovA8 LYS 24 HD3 -0.03 -0.03 -0.15 -0.04 1.68 1.43 2jovA8 LYS 24 HE2 -0.02 0.04 -0.12 -0.04 2.99 2.84 2jovA8 LYS 24 HE3 -0.02 0.01 -0.09 -0.04 2.99 2.85 2jovA8 SER 25 H 0.01 0.24 0.09 -0.55 8.46 8.26 2jovA8 SER 25 HA -0.04 0.12 0.95 -0.75 4.49 4.77 2jovA8 SER 25 HB2 0.02 -0.06 0.19 -0.04 3.95 4.06 2jovA8 SER 25 HB3 -0.07 -0.00 0.11 -0.04 3.93 3.92 2jovA8 ASN 26 H -0.04 0.35 0.25 -0.55 8.53 8.56 2jovA8 ASN 26 HA -0.02 0.10 0.46 -0.75 4.76 4.54 2jovA8 ASN 26 HB2 -0.02 0.03 0.10 -0.04 2.88 2.95 2jovA8 ASN 26 HB3 -0.02 0.07 0.17 -0.04 2.79 2.96 2jovA8 ASN 26 HD21 -0.02 0.06 0.03 -0.04 7.03 7.06 2jovA8 ASN 26 HD22 -0.02 0.04 0.11 -0.04 7.74 7.83 2jovA8 LYS 27 H -0.03 -0.06 -0.14 -0.55 8.42 7.64 2jovA8 LYS 27 HA -0.01 0.28 0.88 -0.75 4.32 4.72 2jovA8 LYS 27 HB2 -0.02 -0.13 -0.04 -0.04 1.87 1.63 2jovA8 LYS 27 HB3 -0.01 0.12 -0.06 -0.04 1.79 1.80 2jovA8 LYS 27 HG2 -0.01 0.10 -0.10 -0.04 1.46 1.41 2jovA8 LYS 27 HG3 -0.02 -0.17 -0.14 -0.04 1.46 1.09 2jovA8 LYS 27 HD2 -0.01 -0.12 -0.30 -0.04 1.69 1.22 2jovA8 LYS 27 HD3 -0.01 0.05 -0.10 -0.04 1.68 1.58 2jovA8 LYS 27 HE2 -0.01 -0.04 0.03 -0.04 2.99 2.92 2jovA8 LYS 27 HE3 -0.01 0.03 -0.03 -0.04 2.99 2.94 2jovA8 PRO 28 HA 0.01 0.04 0.22 -0.51 4.44 4.20 2jovA8 PRO 28 HB2 -0.02 -0.00 -0.05 -0.04 2.28 2.16 2jovA8 PRO 28 HB3 -0.04 0.06 -0.24 -0.04 2.02 1.76 2jovA8 PRO 28 HG2 -0.02 0.03 0.04 -0.04 2.03 2.04 2jovA8 PRO 28 HG3 -0.01 0.04 -0.02 -0.04 2.03 2.00 2jovA8 PRO 28 HD2 -0.01 0.08 0.14 -0.04 3.68 3.85 2jovA8 PRO 28 HD3 -0.01 0.22 0.20 -0.04 3.65 4.02 2jovA8 VAL 29 H 0.06 0.40 0.37 -0.55 8.24 8.52 2jovA8 VAL 29 HA 0.07 0.12 0.55 -0.75 4.13 4.12 2jovA8 VAL 29 HB 0.27 0.01 0.10 -0.04 2.12 2.46 2jovA8 VAL 29 HG13 -0.08 0.04 0.01 -0.04 0.97 0.91 2jovA8 VAL 29 HG23 0.21 -0.04 -0.00 -0.04 0.95 1.09 2jovA8 GLU 30 H 0.10 0.11 0.16 -0.55 8.60 8.42 2jovA8 GLU 30 HA 0.06 0.13 0.68 -0.75 4.29 4.40 2jovA8 GLU 30 HB2 0.04 -0.04 0.13 -0.04 2.09 2.19 2jovA8 GLU 30 HB3 0.04 0.06 0.08 -0.04 1.99 2.14 2jovA8 GLU 30 HG2 0.03 0.06 -0.02 -0.04 2.34 2.37 2jovA8 GLU 30 HG3 0.04 -0.03 0.05 -0.04 2.34 2.36 2jovA8 ILE 31 H 0.10 0.24 0.18 -0.55 8.25 8.22 2jovA8 ILE 31 HA 0.26 0.05 0.43 -0.75 4.18 4.17 2jovA8 ILE 31 HB 0.24 -0.15 0.19 -0.04 1.89 2.12 2jovA8 ILE 31 HG12 0.11 0.07 0.11 -0.04 1.49 1.75 2jovA8 ILE 31 HG13 0.13 -0.03 -0.13 -0.04 1.21 1.13 2jovA8 ILE 31 HG23 0.19 0.05 0.10 -0.04 0.93 1.22 2jovA8 ILE 31 HD13 0.13 0.03 0.04 -0.04 0.88 1.03 2jovA8 SER 32 H 0.53 0.18 0.15 -0.55 8.46 8.77 2jovA8 SER 32 HA 0.25 0.04 0.42 -0.75 4.49 4.44 2jovA8 SER 32 HB2 0.03 0.33 0.17 -0.04 3.95 4.43 2jovA8 SER 32 HB3 -0.03 0.00 0.11 -0.04 3.93 3.97 2jovA8 LYS 33 H 0.03 0.46 -1.13 -0.55 8.42 7.23 2jovA8 LYS 33 HA -0.36 0.13 0.58 -0.75 4.32 3.91 2jovA8 LYS 33 HB2 -0.13 0.18 0.03 -0.04 1.87 1.90 2jovA8 LYS 33 HB3 -0.26 0.02 0.01 -0.04 1.79 1.52 2jovA8 LYS 33 HG2 -0.67 -0.15 0.14 -0.04 1.46 0.74 2jovA8 LYS 33 HG3 -0.30 0.06 0.04 -0.04 1.46 1.21 2jovA8 LYS 33 HD2 -0.16 0.04 0.03 -0.04 1.69 1.55 2jovA8 LYS 33 HD3 -1.00 -0.06 0.01 -0.04 1.68 0.59 2jovA8 LYS 33 HE2 -0.17 0.04 0.01 -0.04 2.99 2.82 2jovA8 LYS 33 HE3 -0.14 0.05 -0.01 -0.04 2.99 2.85 2jovA8 TRP 34 H -0.02 0.04 -0.64 -0.55 7.97 6.80 2jovA8 TRP 34 HA 0.05 0.10 0.33 -0.75 4.62 4.34 2jovA8 TRP 34 HB2 0.32 0.08 -0.02 -0.04 3.23 3.57 2jovA8 TRP 34 HB3 0.25 0.02 0.04 -0.04 3.23 3.50 2jovA8 TRP 34 HD1 0.07 -0.27 0.09 -0.04 7.22 7.07 2jovA8 TRP 34 HE1 0.03 0.04 0.08 -0.04 10.20 10.31 2jovA8 TRP 34 HE3 0.12 -0.00 -0.32 -0.04 7.59 7.34 2jovA8 TRP 34 HZ2 0.02 0.03 0.02 -0.04 7.44 7.47 2jovA8 TRP 34 HZ3 0.04 0.03 -0.05 -0.04 7.13 7.12 2jovA8 TRP 34 HH2 0.02 0.03 -0.01 -0.04 7.19 7.20 2jovA8 ILE 35 H -1.15 0.23 -0.28 -0.55 8.25 6.49 2jovA8 ILE 35 HA -0.14 0.11 0.40 -0.75 4.18 3.79 2jovA8 ILE 35 HB -1.51 0.01 0.06 -0.04 1.89 0.41 2jovA8 ILE 35 HG12 -0.25 0.01 -0.13 -0.04 1.49 1.08 2jovA8 ILE 35 HG13 -0.20 0.00 0.05 -0.04 1.21 1.02 2jovA8 ILE 35 HG23 -0.64 0.06 0.00 -0.04 0.93 0.32 2jovA8 ILE 35 HD13 -0.25 0.01 -0.01 -0.04 0.88 0.59 2jovA8 ASP 36 H -0.44 0.11 -0.44 -0.55 8.40 7.08 2jovA8 ASP 36 HA -0.25 0.09 0.36 -0.75 4.63 4.08 2jovA8 ASP 36 HB2 -0.39 -0.00 0.10 -0.04 2.71 2.37 2jovA8 ASP 36 HB3 -0.72 0.18 0.20 -0.04 2.70 2.32 2jovA8 PHE 37 H -0.55 0.47 -0.04 -0.55 8.34 7.67 2jovA8 PHE 37 HA -0.18 0.04 0.30 -0.75 4.62 4.03 2jovA8 PHE 37 HB2 -1.30 0.05 0.03 -0.04 3.15 1.90 2jovA8 PHE 37 HB3 -0.55 -0.02 -0.06 -0.04 3.06 2.40 2jovA8 PHE 37 HD2 -0.47 -0.03 -0.10 -0.04 7.28 6.65 2jovA8 PHE 37 HE2 -0.12 0.05 -0.09 -0.04 7.38 7.18 2jovA8 PHE 37 HZ -0.09 0.01 -0.03 -0.04 7.32 7.17 2jovA8 SER 38 H 0.07 0.39 -0.36 -0.55 8.46 8.02 2jovA8 SER 38 HA 0.29 0.01 0.40 -0.75 4.49 4.44 2jovA8 SER 38 HB2 0.23 -0.01 0.01 -0.04 3.95 4.13 2jovA8 SER 38 HB3 0.49 -0.00 0.07 -0.04 3.93 4.45 2jovA8 ASN 39 H 0.00 0.44 -0.29 -0.55 8.53 8.14 2jovA8 ASN 39 HA 0.01 0.02 0.42 -0.75 4.76 4.45 2jovA8 ASN 39 HB2 -0.07 0.23 0.24 -0.04 2.88 3.24 2jovA8 ASN 39 HB3 -0.03 -0.04 -0.03 -0.04 2.79 2.65 2jovA8 ASN 39 HD21 -0.12 -0.05 -0.01 -0.04 7.03 6.81 2jovA8 ASN 39 HD22 -0.10 -0.09 -0.04 -0.04 7.74 7.46 2jovA8 VAL 40 H 0.01 0.38 -0.22 -0.55 8.24 7.86 2jovA8 VAL 40 HA 0.00 0.06 0.34 -0.75 4.13 3.77 2jovA8 VAL 40 HB 0.07 0.08 0.11 -0.04 2.12 2.34 2jovA8 VAL 40 HG13 0.03 -0.02 -0.10 -0.04 0.97 0.83 2jovA8 VAL 40 HG23 0.01 0.05 0.01 -0.04 0.95 0.98 2jovA8 LEU 41 H 0.07 0.53 -0.12 -0.55 8.37 8.30 2jovA8 LEU 41 HA 0.00 0.03 0.29 -0.75 4.35 3.92 2jovA8 LEU 41 HB2 0.14 0.03 0.09 -0.04 1.64 1.86 2jovA8 LEU 41 HB3 0.06 -0.03 -0.06 -0.04 1.64 1.57 2jovA8 LEU 41 HG 0.13 0.20 0.02 -0.04 1.64 1.95 2jovA8 LEU 41 HD13 0.28 -0.03 -0.19 -0.04 0.93 0.95 2jovA8 LEU 41 HD23 0.04 -0.02 -0.09 -0.04 0.89 0.77 2jovA8 SER 42 H 0.03 0.69 -0.06 -0.55 8.46 8.56 2jovA8 SER 42 HA -0.07 0.04 0.48 -0.75 4.49 4.18 2jovA8 SER 42 HB2 0.01 0.08 0.08 -0.04 3.95 4.09 2jovA8 SER 42 HB3 0.00 -0.07 0.11 -0.04 3.93 3.93 2jovA8 ARG 43 H -0.06 0.28 -0.59 -0.55 8.46 7.54 2jovA8 ARG 43 HA -0.11 0.11 0.79 -0.75 4.34 4.37 2jovA8 ARG 43 HB2 -0.02 0.11 0.09 -0.04 1.90 2.04 2jovA8 ARG 43 HB3 0.01 -0.10 0.17 -0.04 1.80 1.85 2jovA8 ARG 43 HG2 0.01 -0.06 -0.04 -0.04 1.67 1.54 2jovA8 ARG 43 HG3 -0.01 0.15 -0.00 -0.04 1.67 1.77 2jovA8 ARG 43 HD2 0.00 -0.08 -0.00 -0.04 3.22 3.10 2jovA8 ARG 43 HD3 -0.00 0.01 -0.02 -0.04 3.22 3.17 2jovA8 LEU 44 H -0.23 0.40 -0.49 -0.55 8.37 7.50 2jovA8 LEU 44 HA -0.06 0.09 0.96 -0.75 4.35 4.59 2jovA8 LEU 44 HB2 -0.03 0.09 -0.02 -0.04 1.64 1.64 2jovA8 LEU 44 HB3 -0.06 0.02 0.21 -0.04 1.64 1.76 2jovA8 LEU 44 HG -0.01 -0.01 -0.33 -0.04 1.64 1.24 2jovA8 LEU 44 HD13 0.02 -0.01 0.01 -0.04 0.93 0.90 2jovA8 LEU 44 HD23 0.00 -0.03 -0.13 -0.04 0.89 0.69 2jovA8 TYR 45 H 0.11 0.17 0.13 -0.55 8.29 8.15 2jovA8 TYR 45 HA 0.02 0.29 1.05 -0.75 4.56 5.17 2jovA8 TYR 45 HB2 0.02 -0.05 0.09 -0.04 3.06 3.08 2jovA8 TYR 45 HB3 0.02 0.01 -0.02 -0.04 2.98 2.95 2jovA8 TYR 45 HD2 0.02 0.01 -0.06 -0.04 7.15 7.08 2jovA8 TYR 45 HE2 0.02 -0.02 -0.04 -0.04 6.85 6.77 2jovA8 VAL 46 H 0.10 0.56 0.32 -0.55 8.24 8.68 2jovA8 VAL 46 HA 0.06 0.17 0.95 -0.75 4.13 4.56 2jovA8 VAL 46 HB 0.03 0.01 -0.06 -0.04 2.12 2.06 2jovA8 VAL 46 HG13 0.03 0.02 -0.03 -0.04 0.97 0.96 2jovA8 VAL 46 HG23 0.02 -0.01 -0.06 -0.04 0.95 0.86 2jovA8 GLY 47 H 0.04 0.18 0.05 -0.55 8.43 8.15 2jovA8 GLY 47 HA2 0.04 0.49 1.04 -0.51 4.01 5.07 2jovA8 GLY 47 HA3 0.04 -0.04 0.33 -0.51 4.01 3.83 2jovA8 VAL 48 H 0.03 0.23 -0.20 -0.55 8.24 7.75 2jovA8 VAL 48 HA 0.02 0.13 0.40 -0.75 4.13 3.92 2jovA8 VAL 48 HB 0.02 0.15 -0.03 -0.04 2.12 2.21 2jovA8 VAL 48 HG13 0.02 -0.05 -0.14 -0.04 0.97 0.76 2jovA8 VAL 48 HG23 0.01 0.00 -0.16 -0.04 0.95 0.76 2jovA8 PRO 49 HA 0.02 0.03 0.52 -0.51 4.44 4.50 2jovA8 PRO 49 HB2 0.02 -0.04 -0.08 -0.04 2.28 2.14 2jovA8 PRO 49 HB3 0.03 -0.00 -0.24 -0.04 2.02 1.76 2jovA8 PRO 49 HG2 0.02 0.08 0.01 -0.04 2.03 2.09 2jovA8 PRO 49 HG3 0.03 0.06 -0.15 -0.04 2.03 1.92 2jovA8 PRO 49 HD2 0.02 0.08 0.13 -0.04 3.68 3.87 2jovA8 PRO 49 HD3 0.02 0.14 0.01 -0.04 3.65 3.78 2jovA8 THR 50 H -0.00 0.15 0.19 -0.55 8.28 8.06 2jovA8 THR 50 HA -0.00 0.18 0.85 -0.75 4.39 4.66 2jovA8 THR 50 HB -0.01 0.12 0.04 -0.04 4.32 4.42 2jovA8 THR 50 HG23 0.00 -0.01 -0.19 -0.04 1.22 0.99 2jovA8 LYS 51 H -0.01 0.12 0.12 -0.55 8.42 8.09 2jovA8 LYS 51 HA -0.03 0.08 0.98 -0.75 4.32 4.60 2jovA8 LYS 51 HB2 -0.01 0.05 0.02 -0.04 1.87 1.89 2jovA8 LYS 51 HB3 -0.02 -0.06 0.12 -0.04 1.79 1.79 2jovA8 LYS 51 HG2 -0.01 0.01 -0.08 -0.04 1.46 1.35 2jovA8 LYS 51 HG3 -0.01 -0.02 -0.08 -0.04 1.46 1.31 2jovA8 LYS 51 HD2 -0.01 0.00 -0.00 -0.04 1.69 1.64 2jovA8 LYS 51 HD3 -0.01 -0.01 -0.02 -0.04 1.68 1.60 2jovA8 LYS 51 HE2 -0.00 -0.01 -0.01 -0.04 2.99 2.93 2jovA8 LYS 51 HE3 -0.01 0.05 -0.02 -0.04 2.99 2.97 2jovA8 SER 52 H -0.03 0.03 -0.02 -0.55 8.46 7.89 2jovA8 SER 52 HA -0.04 0.02 0.16 -0.75 4.49 3.87 2jovA8 SER 52 HB2 -0.04 0.03 -0.06 -0.04 3.95 3.84 2jovA8 SER 52 HB3 -0.02 -0.04 0.04 -0.04 3.93 3.87 2jovA8 GLY 53 H -0.03 0.53 0.42 -0.55 8.43 8.79 2jovA8 GLY 53 HA2 -0.02 -0.04 0.26 -0.51 4.01 3.70 2jovA8 GLY 53 HA3 -0.02 0.10 0.62 -0.51 4.01 4.21 2jovA8 ASN 54 H -0.02 0.36 0.20 -0.55 8.53 8.52 2jovA8 ASN 54 HA -0.01 0.14 0.83 -0.75 4.76 4.96 2jovA8 ASN 54 HB2 -0.01 0.00 -0.00 -0.04 2.88 2.83 2jovA8 ASN 54 HB3 -0.01 0.13 0.01 -0.04 2.79 2.88 2jovA8 ASN 54 HD21 -0.03 0.78 0.01 -0.04 7.03 7.75 2jovA8 ASN 54 HD22 -0.03 -0.16 -0.10 -0.04 7.74 7.40 2jovA8 VAL 55 H -0.01 0.19 0.13 -0.55 8.24 8.00 2jovA8 VAL 55 HA -0.01 0.20 0.67 -0.75 4.13 4.23 2jovA8 VAL 55 HB -0.01 0.01 0.02 -0.04 2.12 2.10 2jovA8 VAL 55 HG13 -0.01 -0.04 -0.33 -0.04 0.97 0.55 2jovA8 VAL 55 HG23 -0.01 0.02 -0.09 -0.04 0.95 0.82 2jovA8 VAL 56 H -0.01 0.65 0.36 -0.55 8.24 8.70 2jovA8 VAL 56 HA 0.00 0.19 0.84 -0.75 4.13 4.40 2jovA8 VAL 56 HB 0.01 0.01 -0.04 -0.04 2.12 2.06 2jovA8 VAL 56 HG13 0.00 0.00 -0.11 -0.04 0.97 0.82 2jovA8 VAL 56 HG23 -0.00 0.02 -0.00 -0.04 0.95 0.92 2jovA8 CYS 57 H -0.01 0.26 0.19 -0.55 8.50 8.39 2jovA8 CYS 57 HA -0.00 0.24 0.95 -0.75 4.58 5.01 2jovA8 CYS 57 HB2 0.00 0.09 -0.12 -0.04 2.97 2.90 2jovA8 CYS 57 HB3 -0.01 -0.10 0.12 -0.04 2.97 2.94 2jovA8 LYS 58 H -0.00 0.28 0.06 -0.55 8.42 8.21 2jovA8 LYS 58 HA -0.01 0.07 0.90 -0.75 4.32 4.52 2jovA8 LYS 58 HB2 -0.00 0.04 0.06 -0.04 1.87 1.93 2jovA8 LYS 58 HB3 -0.01 0.02 -0.03 -0.04 1.79 1.74 2jovA8 LYS 58 HG2 -0.01 -0.00 -0.16 -0.04 1.46 1.25 2jovA8 LYS 58 HG3 -0.00 -0.02 -0.29 -0.04 1.46 1.10 2jovA8 LYS 58 HD2 -0.00 0.02 -0.05 -0.04 1.69 1.62 2jovA8 LYS 58 HD3 -0.00 -0.00 -0.05 -0.04 1.68 1.58 2jovA8 LYS 58 HE2 -0.00 0.09 -0.12 -0.04 2.99 2.92 2jovA8 LYS 58 HE3 -0.00 0.01 -0.04 -0.04 2.99 2.92 2jovA8 ASN 59 H -0.02 0.27 -0.00 -0.55 8.53 8.23 2jovA8 ASN 59 HA -0.00 -0.22 0.30 -0.75 4.76 4.08 2jovA8 ASN 59 HB2 -0.00 0.04 -0.16 -0.04 2.88 2.71 2jovA8 ASN 59 HB3 0.00 0.23 0.14 -0.04 2.79 3.12 2jovA8 ASN 59 HD21 0.00 0.05 -0.05 -0.04 7.03 6.99 2jovA8 ASN 59 HD22 0.00 0.11 -0.20 -0.04 7.74 7.62 2jovA8 ILE 60 H -0.02 0.36 -0.07 -0.55 8.25 7.97 2jovA8 ILE 60 HA 0.02 0.08 0.25 -0.75 4.18 3.77 2jovA8 ILE 60 HB -0.02 0.01 -0.05 -0.04 1.89 1.79 2jovA8 ILE 60 HG12 0.19 0.03 -0.31 -0.04 1.49 1.35 2jovA8 ILE 60 HG13 0.06 0.02 -0.03 -0.04 1.21 1.21 2jovA8 ILE 60 HG23 -0.13 0.05 0.01 -0.04 0.93 0.81 2jovA8 ILE 60 HD13 0.03 0.00 -0.06 -0.04 0.88 0.82 2jovA8 MET 61 H 0.04 0.18 0.17 -0.55 8.47 8.31 2jovA8 MET 61 HA 0.02 0.04 0.30 -0.75 4.52 4.12 2jovA8 MET 61 HB2 0.14 0.17 -0.18 -0.04 2.15 2.24 2jovA8 MET 61 HB3 -0.01 0.03 0.13 -0.04 2.03 2.15 2jovA8 MET 61 HG2 0.11 -0.11 -0.24 -0.04 2.63 2.35 2jovA8 MET 61 HG3 -0.02 -0.02 -0.15 -0.04 2.56 2.33 2jovA8 MET 61 HE3 -0.08 0.00 -0.00 -0.04 2.10 1.98 2jovA8 ASN 62 H 0.02 0.30 -0.32 -0.55 8.53 7.99 2jovA8 ASN 62 HA 0.01 -0.00 0.28 -0.75 4.76 4.29 2jovA8 ASN 62 HB2 0.00 -0.04 -0.04 -0.04 2.88 2.76 2jovA8 ASN 62 HB3 0.00 0.18 0.21 -0.04 2.79 3.14 2jovA8 ASN 62 HD21 0.01 -0.03 -0.03 -0.04 7.03 6.93 2jovA8 ASN 62 HD22 0.00 -0.01 -0.08 -0.04 7.74 7.61 2jovA8 THR 63 H 0.02 -0.09 -0.16 -0.55 8.28 7.49 2jovA8 THR 63 HA 0.03 0.26 0.82 -0.75 4.39 4.74 2jovA8 THR 63 HB 0.06 -0.02 -0.05 -0.04 4.32 4.27 2jovA8 THR 63 HG23 0.12 0.03 -0.30 -0.04 1.22 1.03 2jovA8 GLY 64 H 0.01 -0.01 0.14 -0.55 8.43 8.02 2jovA8 GLY 64 HA2 -0.00 0.03 0.33 -0.51 4.01 3.86 2jovA8 GLY 64 HA3 -0.00 0.30 0.79 -0.51 4.01 4.59 2jovA8 VAL 65 H -0.01 0.03 0.06 -0.55 8.24 7.77 2jovA8 VAL 65 HA -0.04 0.13 0.65 -0.75 4.13 4.12 2jovA8 VAL 65 HB -0.15 -0.01 0.10 -0.04 2.12 2.02 2jovA8 VAL 65 HG13 -0.17 -0.03 -0.13 -0.04 0.97 0.61 2jovA8 VAL 65 HG23 -0.05 0.03 -0.08 -0.04 0.95 0.81 2jovA8 ASP 66 H -0.04 0.18 0.25 -0.55 8.40 8.23 2jovA8 ASP 66 HA -0.04 0.18 1.10 -0.75 4.63 5.12 2jovA8 ASP 66 HB2 -0.02 -0.01 0.19 -0.04 2.71 2.83 2jovA8 ASP 66 HB3 -0.02 0.07 -0.00 -0.04 2.70 2.70 2jovA8 ILE 67 H -0.04 0.68 0.32 -0.55 8.25 8.65 2jovA8 ILE 67 HA -0.04 0.26 0.80 -0.75 4.18 4.45 2jovA8 ILE 67 HB -0.02 -0.15 0.26 -0.04 1.89 1.94 2jovA8 ILE 67 HG12 -0.10 -0.01 0.01 -0.04 1.49 1.35 2jovA8 ILE 67 HG13 -0.07 0.01 -0.03 -0.04 1.21 1.08 2jovA8 ILE 67 HG23 0.02 0.02 -0.16 -0.04 0.93 0.77 2jovA8 ILE 67 HD13 -0.20 -0.00 -0.16 -0.04 0.88 0.48 2jovA8 ILE 68 H -0.02 0.66 0.41 -0.55 8.25 8.75 2jovA8 ILE 68 HA -0.02 0.31 1.06 -0.75 4.18 4.78 2jovA8 ILE 68 HB -0.02 0.01 -0.22 -0.04 1.89 1.62 2jovA8 ILE 68 HG12 -0.02 0.06 0.01 -0.04 1.49 1.49 2jovA8 ILE 68 HG13 -0.02 -0.07 -0.13 -0.04 1.21 0.95 2jovA8 ILE 68 HG23 -0.02 0.00 -0.43 -0.04 0.93 0.44 2jovA8 ILE 68 HD13 -0.02 0.00 -0.12 -0.04 0.88 0.70 2jovA8 CYS 69 H -0.02 0.75 0.37 -0.55 8.50 9.04 2jovA8 CYS 69 HA -0.04 0.20 0.98 -0.75 4.58 4.97 2jovA8 CYS 69 HB2 -0.04 0.04 0.01 -0.04 2.97 2.95 2jovA8 CYS 69 HB3 -0.05 0.01 0.00 -0.04 2.97 2.90 2jovA8 THR 70 H -0.06 0.46 0.26 -0.55 8.28 8.38 2jovA8 THR 70 HA -0.04 -0.03 0.94 -0.75 4.39 4.50 2jovA8 THR 70 HB -0.04 0.01 -0.11 -0.04 4.32 4.15 2jovA8 THR 70 HG23 -0.05 0.05 -0.05 -0.04 1.22 1.12 2jovA8 LYS 71 H -0.11 0.06 -0.03 -0.55 8.42 7.78 2jovA8 LYS 71 HA -0.14 0.18 0.86 -0.75 4.32 4.46 2jovA8 LYS 71 HB2 -0.27 -0.02 0.03 -0.04 1.87 1.57 2jovA8 LYS 71 HB3 -0.46 0.04 -0.03 -0.04 1.79 1.29 2jovA8 LYS 71 HG2 -0.20 -0.04 -0.01 -0.04 1.46 1.18 2jovA8 LYS 71 HG3 -0.48 0.05 0.09 -0.04 1.46 1.08 2jovA8 LYS 71 HD2 -0.43 0.01 0.06 -0.04 1.69 1.28 2jovA8 LYS 71 HD3 -0.16 0.04 0.04 -0.04 1.68 1.56 2jovA8 LYS 71 HE2 -0.08 -0.01 0.02 -0.04 2.99 2.88 2jovA8 LYS 71 HE3 -0.13 0.03 0.05 -0.04 2.99 2.89 2jovA8 ASN 72 H -0.11 0.17 0.11 -0.55 8.53 8.15 2jovA8 ASN 72 HA -0.05 0.23 1.11 -0.75 4.76 5.29 2jovA8 ASN 72 HB2 -0.02 -0.00 0.19 -0.04 2.88 3.01 2jovA8 ASN 72 HB3 -0.02 0.04 0.02 -0.04 2.79 2.80 2jovA8 ASN 72 HD21 -0.02 0.03 0.03 -0.04 7.03 7.03 2jovA8 ASN 72 HD22 -0.02 0.04 0.02 -0.04 7.74 7.75 2jovA8 LEU 73 H -0.03 1.02 0.21 -0.55 8.37 9.03 2jovA8 LEU 73 HA 0.06 0.10 0.69 -0.75 4.35 4.45 2jovA8 LEU 73 HB2 0.00 -0.06 0.15 -0.04 1.64 1.69 2jovA8 LEU 73 HB3 0.04 0.03 -0.09 -0.04 1.64 1.58 2jovA8 LEU 73 HG 0.11 -0.05 -0.00 -0.04 1.64 1.65 2jovA8 LEU 73 HD13 -0.12 -0.02 -0.24 -0.04 0.93 0.51 2jovA8 LEU 73 HD23 0.04 0.01 -0.07 -0.04 0.89 0.84 2jovA8 PRO 74 HA 0.02 0.00 0.45 -0.51 4.44 4.40 2jovA8 PRO 74 HB2 0.02 0.06 0.00 -0.04 2.28 2.32 2jovA8 PRO 74 HB3 0.02 0.04 0.08 -0.04 2.02 2.13 2jovA8 PRO 74 HG2 0.05 -0.09 0.21 -0.04 2.03 2.16 2jovA8 PRO 74 HG3 0.05 0.07 0.13 -0.04 2.03 2.24 2jovA8 PRO 74 HD2 0.11 -0.05 0.28 -0.04 3.68 3.98 2jovA8 PRO 74 HD3 0.10 0.28 0.27 -0.04 3.65 4.26 2jovA8 LYS 75 H 0.01 0.15 0.19 -0.55 8.42 8.21 2jovA8 LYS 75 HA 0.02 0.16 0.51 -0.75 4.32 4.25 2jovA8 LYS 75 HB2 0.01 0.18 0.10 -0.04 1.87 2.12 2jovA8 LYS 75 HB3 0.01 -0.21 0.21 -0.04 1.79 1.76 2jovA8 LYS 75 HG2 0.01 -0.01 0.01 -0.04 1.46 1.43 2jovA8 LYS 75 HG3 0.01 0.00 -0.18 -0.04 1.46 1.25 2jovA8 LYS 75 HD2 0.01 0.09 0.06 -0.04 1.69 1.82 2jovA8 LYS 75 HD3 0.02 -0.02 0.01 -0.04 1.68 1.65 2jovA8 LYS 75 HE2 0.02 0.05 0.06 -0.04 2.99 3.08 2jovA8 LYS 75 HE3 0.02 -0.00 0.02 -0.04 2.99 2.98 2jovA8 ASP 76 H 0.00 0.02 0.10 -0.55 8.40 7.97 2jovA8 ASP 76 HA 0.00 0.29 0.78 -0.75 4.63 4.95 2jovA8 ASP 76 HB2 0.00 -0.03 -0.10 -0.04 2.71 2.54 2jovA8 ASP 76 HB3 -0.00 0.01 0.01 -0.04 2.70 2.68 2jovA8 SER 77 H -0.00 -0.10 -0.01 -0.55 8.46 7.79 2jovA8 SER 77 HA -0.02 -0.01 0.36 -0.75 4.49 4.07 2jovA8 SER 77 HB2 -0.03 0.02 0.05 -0.04 3.95 3.95 2jovA8 SER 77 HB3 -0.01 -0.02 -0.06 -0.04 3.93 3.79 2jovA8 LEU 78 H -0.04 0.39 0.42 -0.55 8.37 8.60 2jovA8 LEU 78 HA -0.07 0.10 0.74 -0.75 4.35 4.37 2jovA8 LEU 78 HB2 -0.07 -0.03 0.01 -0.04 1.64 1.52 2jovA8 LEU 78 HB3 -0.09 0.05 -0.03 -0.04 1.64 1.52 2jovA8 LEU 78 HG -0.06 -0.05 -0.42 -0.04 1.64 1.06 2jovA8 LEU 78 HD13 -0.08 -0.00 -0.05 -0.04 0.93 0.76 2jovA8 LEU 78 HD23 -0.08 0.03 0.08 -0.04 0.89 0.88 2jovA8 GLU 79 H -0.15 0.20 0.11 -0.55 8.60 8.21 2jovA8 GLU 79 HA -0.07 0.21 0.85 -0.75 4.29 4.53 2jovA8 GLU 79 HB2 -0.09 0.06 -0.09 -0.04 2.09 1.93 2jovA8 GLU 79 HB3 -0.45 -0.01 -0.04 -0.04 1.99 1.46 2jovA8 GLU 79 HG2 -0.03 -0.11 -0.08 -0.04 2.34 2.08 2jovA8 GLU 79 HG3 0.01 0.04 0.10 -0.04 2.34 2.44 2jovA8 HIS 80 H 0.06 0.14 0.07 -0.55 8.41 8.14 2jovA8 HIS 80 HA -0.02 0.09 0.15 -0.75 4.63 4.09 2jovA8 HIS 80 HB2 0.01 0.02 0.13 -0.04 3.26 3.38 2jovA8 HIS 80 HB3 0.06 -0.07 0.10 -0.04 3.20 3.25 2jovA8 HIS 80 HD2 0.05 0.02 -0.29 -0.04 6.97 6.71 2jovA8 HIS 80 HE1 0.01 -0.01 -0.02 -0.04 7.75 7.69 2jovA8 HIS 81 H 0.28 0.07 -0.03 -0.55 8.41 8.19 2jovA8 HIS 81 HA 0.09 0.01 0.35 -0.75 4.63 4.33 2jovA8 HIS 81 HB2 0.12 0.18 0.12 -0.04 3.26 3.64 2jovA8 HIS 81 HB3 0.10 -0.01 0.03 -0.04 3.20 3.28 2jovA8 HIS 81 HD2 0.07 -0.04 -0.06 -0.04 6.97 6.89 2jovA8 HIS 81 HE1 0.04 0.01 -0.06 -0.04 7.75 7.70 2jovA8 HIS 82 H 0.32 0.53 0.21 -0.55 8.41 8.92 2jovA8 HIS 82 HA 0.16 0.05 0.40 -0.75 4.63 4.49 2jovA8 HIS 82 HB2 0.08 0.13 -0.11 -0.04 3.26 3.32 2jovA8 HIS 82 HB3 0.12 -0.11 0.09 -0.04 3.20 3.26 2jovA8 HIS 82 HD2 0.03 0.02 0.05 -0.04 6.97 7.02 2jovA8 HIS 82 HE1 0.00 -0.01 -0.05 -0.04 7.75 7.65 2jovA8 HIS 83 H 0.32 0.22 0.16 -0.55 8.41 8.56 2jovA8 HIS 83 HA 0.06 0.08 0.48 -0.75 4.63 4.50 2jovA8 HIS 83 HB2 -0.16 0.16 -0.19 -0.04 3.26 3.03 2jovA8 HIS 83 HB3 0.05 -0.03 -0.11 -0.04 3.20 3.06 2jovA8 HIS 83 HD2 -0.02 0.04 0.10 -0.04 6.97 7.04 2jovA8 HIS 83 HE1 0.06 0.00 0.01 -0.04 7.75 7.78 2jovA8 HIS 84 H -0.35 0.16 0.13 -0.55 8.41 7.79 2jovA8 HIS 84 HA 0.02 -0.02 0.48 -0.75 4.63 4.35 2jovA8 HIS 84 HB2 -0.13 0.01 0.15 -0.04 3.26 3.25 2jovA8 HIS 84 HB3 -0.20 0.02 0.19 -0.04 3.20 3.16 2jovA8 HIS 84 HD2 -0.01 -0.01 0.03 -0.04 6.97 6.94 2jovA8 HIS 84 HE1 -0.03 0.01 -0.04 -0.04 7.75 7.65 2jovA8 HIS 85 H -0.09 0.10 0.20 -0.55 8.41 8.08 2jovA8 HIS 85 HA -0.02 0.24 0.73 -0.75 4.63 4.83 2jovA8 HIS 85 HB2 0.07 0.07 -0.04 -0.04 3.26 3.31 2jovA8 HIS 85 HB3 -0.03 -0.01 0.12 -0.04 3.20 3.24 2jovA8 HIS 85 HD2 0.05 0.03 0.02 -0.04 6.97 7.02 2jovA8 HIS 85 HE1 -0.00 -0.01 0.01 -0.04 7.75 7.71