============================================================================= 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 -19.944 -5.142 8.385 -99.200 -91.000 PHE 6 1.000 -9.846 -2.496 -1.359 -99.200 -91.000 TYR 18 0.840 9.505 -8.084 2.049 -99.200 -91.000 TRP 34 1.040 -14.958 -6.536 -4.844 -99.200 -91.000 TRP6 34 1.020 -13.269 -7.845 -5.847 -99.200 -91.000 PHE 37 1.000 -11.744 2.398 -2.782 -99.200 -91.000 TYR 45 0.840 1.683 -2.584 -11.145 -99.200 -91.000 HIS 80 0.900 23.997 -5.792 -4.794 -99.200 -91.000 HIS 81 0.900 24.717 -11.747 0.469 -99.200 -91.000 HIS 82 0.900 27.906 -15.661 -2.628 -99.200 -91.000 HIS 83 0.900 27.622 -10.663 -11.716 -99.200 -91.000 HIS 84 0.900 30.847 -16.548 -10.155 -99.200 -91.000 HIS 85 0.900 21.653 -19.406 -10.920 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jovA2 MET 1 HA 0.03 -0.01 0.21 -0.75 4.52 3.99 2jovA2 MET 1 HB2 0.05 -0.07 0.08 -0.04 2.15 2.17 2jovA2 MET 1 HB3 0.05 0.02 -0.06 -0.04 2.03 1.99 2jovA2 MET 1 HG2 0.02 0.01 0.04 -0.04 2.63 2.66 2jovA2 MET 1 HG3 0.02 -0.01 0.04 -0.04 2.56 2.57 2jovA2 MET 1 HE3 0.01 0.00 0.01 -0.04 2.10 2.08 2jovA2 HIS 2 H 0.09 0.19 0.09 -0.55 8.41 8.24 2jovA2 HIS 2 HA -0.00 0.18 0.98 -0.75 4.63 5.03 2jovA2 HIS 2 HB2 -0.00 -0.00 -0.14 -0.04 3.26 3.08 2jovA2 HIS 2 HB3 -0.01 -0.06 0.05 -0.04 3.20 3.14 2jovA2 HIS 2 HD2 -0.00 0.02 0.02 -0.04 6.97 6.96 2jovA2 HIS 2 HE1 -0.01 -0.05 -0.02 -0.04 7.75 7.63 2jovA2 LYS 3 H -0.33 0.21 0.11 -0.55 8.42 7.85 2jovA2 LYS 3 HA -0.03 0.12 0.94 -0.75 4.32 4.60 2jovA2 LYS 3 HB2 -0.12 0.00 -0.07 -0.04 1.87 1.65 2jovA2 LYS 3 HB3 -0.06 0.01 -0.60 -0.04 1.79 1.10 2jovA2 LYS 3 HG2 -0.03 -0.10 -0.26 -0.04 1.46 1.03 2jovA2 LYS 3 HG3 -0.05 -0.00 -0.26 -0.04 1.46 1.10 2jovA2 LYS 3 HD2 -0.04 0.01 -0.10 -0.04 1.69 1.52 2jovA2 LYS 3 HD3 -0.03 0.17 -0.16 -0.04 1.68 1.62 2jovA2 LYS 3 HE2 -0.02 -0.10 -0.07 -0.04 2.99 2.77 2jovA2 LYS 3 HE3 -0.02 0.03 -0.09 -0.04 2.99 2.87 2jovA2 ASP 4 H 0.00 0.69 0.25 -0.55 8.40 8.79 2jovA2 ASP 4 HA 0.00 0.19 0.93 -0.75 4.63 5.00 2jovA2 ASP 4 HB2 0.06 -0.03 -0.01 -0.04 2.71 2.69 2jovA2 ASP 4 HB3 0.04 0.08 -0.06 -0.04 2.70 2.72 2jovA2 ILE 5 H 0.02 0.19 0.12 -0.55 8.25 8.03 2jovA2 ILE 5 HA 0.05 0.10 0.53 -0.75 4.18 4.11 2jovA2 ILE 5 HB 0.01 -0.03 0.15 -0.04 1.89 1.99 2jovA2 ILE 5 HG12 0.01 -0.07 0.05 -0.04 1.49 1.43 2jovA2 ILE 5 HG13 0.01 0.03 -0.00 -0.04 1.21 1.21 2jovA2 ILE 5 HG23 0.03 0.09 -0.10 -0.04 0.93 0.91 2jovA2 ILE 5 HD13 0.02 0.08 -0.32 -0.04 0.88 0.61 2jovA2 PHE 6 H 0.17 0.15 0.31 -0.55 8.34 8.42 2jovA2 PHE 6 HA -0.00 0.06 0.50 -0.75 4.62 4.42 2jovA2 PHE 6 HB2 -0.11 0.01 0.11 -0.04 3.15 3.12 2jovA2 PHE 6 HB3 0.04 -0.06 0.15 -0.04 3.06 3.16 2jovA2 PHE 6 HD2 0.10 -0.02 -0.13 -0.04 7.28 7.19 2jovA2 PHE 6 HE2 0.26 -0.00 -0.10 -0.04 7.38 7.50 2jovA2 PHE 6 HZ 0.23 0.03 -0.10 -0.04 7.32 7.44 2jovA2 THR 7 H -0.32 0.22 0.27 -0.55 8.28 7.91 2jovA2 THR 7 HA -0.12 0.28 1.10 -0.75 4.39 4.90 2jovA2 THR 7 HB -0.12 -0.03 0.14 -0.04 4.32 4.26 2jovA2 THR 7 HG23 -0.06 0.01 -0.04 -0.04 1.22 1.08 2jovA2 SER 8 H -0.13 0.68 0.33 -0.55 8.46 8.80 2jovA2 SER 8 HA -0.15 0.13 0.63 -0.75 4.49 4.35 2jovA2 SER 8 HB2 -0.09 -0.02 -0.15 -0.04 3.95 3.66 2jovA2 SER 8 HB3 -0.05 -0.00 0.09 -0.04 3.93 3.92 2jovA2 VAL 9 H -0.03 0.21 0.16 -0.55 8.24 8.02 2jovA2 VAL 9 HA -0.03 0.21 1.08 -0.75 4.13 4.63 2jovA2 VAL 9 HB -0.02 0.00 0.08 -0.04 2.12 2.14 2jovA2 VAL 9 HG13 -0.03 0.01 -0.30 -0.04 0.97 0.61 2jovA2 VAL 9 HG23 -0.04 -0.01 -0.14 -0.04 0.95 0.71 2jovA2 VAL 10 H -0.03 0.56 0.31 -0.55 8.24 8.52 2jovA2 VAL 10 HA -0.06 0.19 0.90 -0.75 4.13 4.40 2jovA2 VAL 10 HB -0.13 0.11 0.05 -0.04 2.12 2.11 2jovA2 VAL 10 HG13 0.01 -0.01 -0.12 -0.04 0.97 0.80 2jovA2 VAL 10 HG23 -0.04 0.02 -0.04 -0.04 0.95 0.85 2jovA2 ARG 11 H -0.27 0.17 0.15 -0.55 8.46 7.95 2jovA2 ARG 11 HA -0.05 0.20 0.87 -0.75 4.34 4.61 2jovA2 ARG 11 HB2 -0.44 -0.03 0.17 -0.04 1.90 1.57 2jovA2 ARG 11 HB3 0.04 0.09 0.08 -0.04 1.80 1.97 2jovA2 ARG 11 HG2 -0.01 0.01 -0.05 -0.04 1.67 1.59 2jovA2 ARG 11 HG3 -0.11 -0.05 0.09 -0.04 1.67 1.56 2jovA2 ARG 11 HD2 0.10 -0.02 0.02 -0.04 3.22 3.27 2jovA2 ARG 11 HD3 0.28 0.01 0.03 -0.04 3.22 3.50 2jovA2 VAL 12 H -0.01 0.56 0.02 -0.55 8.24 8.27 2jovA2 VAL 12 HA -0.02 0.20 0.78 -0.75 4.13 4.34 2jovA2 VAL 12 HB 0.02 -0.07 -0.28 -0.04 2.12 1.76 2jovA2 VAL 12 HG13 0.01 0.08 -0.07 -0.04 0.97 0.95 2jovA2 VAL 12 HG23 -0.03 -0.01 -0.23 -0.04 0.95 0.64 2jovA2 ARG 13 H 0.05 0.69 0.30 -0.55 8.46 8.94 2jovA2 ARG 13 HA 0.06 0.18 0.78 -0.75 4.34 4.61 2jovA2 ARG 13 HB2 0.06 -0.03 -0.18 -0.04 1.90 1.72 2jovA2 ARG 13 HB3 0.05 -0.06 0.03 -0.04 1.80 1.78 2jovA2 ARG 13 HG2 0.11 0.01 -0.12 -0.04 1.67 1.63 2jovA2 ARG 13 HG3 0.16 0.04 -0.23 -0.04 1.67 1.60 2jovA2 ARG 13 HD2 0.09 0.05 -0.17 -0.04 3.22 3.15 2jovA2 ARG 13 HD3 0.06 -0.04 -0.07 -0.04 3.22 3.12 2jovA2 GLY 14 H 0.03 0.14 0.10 -0.55 8.43 8.15 2jovA2 GLY 14 HA2 0.02 0.00 0.26 -0.51 4.01 3.78 2jovA2 GLY 14 HA3 0.03 0.21 0.72 -0.51 4.01 4.46 2jovA2 SER 15 H 0.01 0.16 0.05 -0.55 8.46 8.14 2jovA2 SER 15 HA -0.01 0.16 0.47 -0.75 4.49 4.36 2jovA2 SER 15 HB2 -0.02 0.00 0.24 -0.04 3.95 4.14 2jovA2 SER 15 HB3 -0.01 0.02 0.11 -0.04 3.93 4.01 2jovA2 LYS 16 H 0.02 0.58 -0.83 -0.55 8.42 7.63 2jovA2 LYS 16 HA 0.03 0.42 0.55 -0.75 4.32 4.57 2jovA2 LYS 16 HB2 0.08 -0.12 0.05 -0.04 1.87 1.84 2jovA2 LYS 16 HB3 0.04 0.00 -0.18 -0.04 1.79 1.62 2jovA2 LYS 16 HG2 0.04 -0.04 -0.29 -0.04 1.46 1.14 2jovA2 LYS 16 HG3 0.04 -0.12 -0.41 -0.04 1.46 0.93 2jovA2 LYS 16 HD2 0.07 0.22 -0.39 -0.04 1.69 1.54 2jovA2 LYS 16 HD3 0.12 -0.19 -0.26 -0.04 1.68 1.31 2jovA2 LYS 16 HE2 0.07 -0.23 -0.55 -0.04 2.99 2.24 2jovA2 LYS 16 HE3 0.04 0.01 -0.54 -0.04 2.99 2.47 2jovA2 LYS 17 H -0.02 0.12 -0.67 -0.55 8.42 7.29 2jovA2 LYS 17 HA -0.10 -0.02 0.34 -0.75 4.32 3.78 2jovA2 LYS 17 HB2 -0.10 -0.00 -0.05 -0.04 1.87 1.67 2jovA2 LYS 17 HB3 -0.13 0.19 0.16 -0.04 1.79 1.98 2jovA2 LYS 17 HG2 -0.33 -0.04 0.00 -0.04 1.46 1.05 2jovA2 LYS 17 HG3 -0.73 0.00 -0.18 -0.04 1.46 0.51 2jovA2 LYS 17 HD2 -0.18 0.03 0.06 -0.04 1.69 1.56 2jovA2 LYS 17 HD3 -0.14 -0.04 0.03 -0.04 1.68 1.49 2jovA2 LYS 17 HE2 -0.16 -0.03 -0.01 -0.04 2.99 2.75 2jovA2 LYS 17 HE3 -0.28 -0.01 -0.05 -0.04 2.99 2.61 2jovA2 TYR 18 H 0.12 0.70 0.07 -0.55 8.29 8.63 2jovA2 TYR 18 HA 0.00 0.08 0.52 -0.75 4.56 4.40 2jovA2 TYR 18 HB2 -0.00 0.09 0.08 -0.04 3.06 3.19 2jovA2 TYR 18 HB3 0.00 -0.19 0.26 -0.04 2.98 3.01 2jovA2 TYR 18 HD2 0.00 0.07 0.14 -0.04 7.15 7.31 2jovA2 TYR 18 HE2 0.00 -0.01 0.06 -0.04 6.85 6.86 2jovA2 ASN 19 H 0.18 0.02 0.20 -0.55 8.53 8.39 2jovA2 ASN 19 HA 0.07 0.37 0.53 -0.75 4.76 4.98 2jovA2 ASN 19 HB2 0.06 -0.07 -0.00 -0.04 2.88 2.82 2jovA2 ASN 19 HB3 0.06 -0.05 0.18 -0.04 2.79 2.94 2jovA2 ASN 19 HD21 0.03 -0.07 -0.06 -0.04 7.03 6.90 2jovA2 ASN 19 HD22 0.02 -0.03 -0.04 -0.04 7.74 7.65 2jovA2 VAL 20 H 0.10 0.06 0.23 -0.55 8.24 8.08 2jovA2 VAL 20 HA -0.01 0.29 0.89 -0.75 4.13 4.55 2jovA2 VAL 20 HB -0.01 0.00 -0.06 -0.04 2.12 2.01 2jovA2 VAL 20 HG13 0.02 -0.01 -0.23 -0.04 0.97 0.71 2jovA2 VAL 20 HG23 0.03 -0.04 -0.05 -0.04 0.95 0.86 2jovA2 VAL 21 H -0.04 0.61 0.27 -0.55 8.24 8.53 2jovA2 VAL 21 HA -0.10 0.19 0.75 -0.75 4.13 4.22 2jovA2 VAL 21 HB -0.04 0.04 -0.16 -0.04 2.12 1.92 2jovA2 VAL 21 HG13 -0.03 -0.01 -0.08 -0.04 0.97 0.81 2jovA2 VAL 21 HG23 -0.06 0.02 -0.02 -0.04 0.95 0.85 2jovA2 PRO 22 HA -0.04 0.18 0.75 -0.51 4.44 4.82 2jovA2 PRO 22 HB2 -0.05 -0.06 0.12 -0.04 2.28 2.25 2jovA2 PRO 22 HB3 -0.05 0.07 0.05 -0.04 2.02 2.05 2jovA2 PRO 22 HG2 -0.08 0.04 0.07 -0.04 2.03 2.02 2jovA2 PRO 22 HG3 -0.07 0.06 0.03 -0.04 2.03 2.00 2jovA2 PRO 22 HD2 -0.09 0.02 0.24 -0.04 3.68 3.81 2jovA2 PRO 22 HD3 -0.12 0.21 0.14 -0.04 3.65 3.84 2jovA2 VAL 23 H -0.02 0.72 0.55 -0.55 8.24 8.93 2jovA2 VAL 23 HA 0.00 0.13 1.04 -0.75 4.13 4.56 2jovA2 VAL 23 HB 0.05 -0.01 -0.10 -0.04 2.12 2.02 2jovA2 VAL 23 HG13 0.00 0.02 -0.13 -0.04 0.97 0.82 2jovA2 VAL 23 HG23 0.06 0.01 -0.09 -0.04 0.95 0.89 2jovA2 LYS 24 H 0.04 0.78 0.40 -0.55 8.42 9.08 2jovA2 LYS 24 HA 0.04 0.26 1.02 -0.75 4.32 4.88 2jovA2 LYS 24 HB2 0.02 0.02 0.01 -0.04 1.87 1.88 2jovA2 LYS 24 HB3 -0.00 0.00 -0.11 -0.04 1.79 1.64 2jovA2 LYS 24 HG2 0.01 0.07 0.04 -0.04 1.46 1.54 2jovA2 LYS 24 HG3 0.03 -0.05 -0.14 -0.04 1.46 1.26 2jovA2 LYS 24 HD2 -0.00 -0.01 -0.09 -0.04 1.69 1.56 2jovA2 LYS 24 HD3 0.00 -0.04 -0.11 -0.04 1.68 1.50 2jovA2 LYS 24 HE2 0.01 -0.01 -0.08 -0.04 2.99 2.86 2jovA2 LYS 24 HE3 0.02 -0.01 -0.18 -0.04 2.99 2.77 2jovA2 SER 25 H 0.09 0.26 0.13 -0.55 8.46 8.39 2jovA2 SER 25 HA 0.12 0.15 0.98 -0.75 4.49 4.98 2jovA2 SER 25 HB2 0.15 -0.07 0.24 -0.04 3.95 4.22 2jovA2 SER 25 HB3 0.16 -0.08 0.11 -0.04 3.93 4.07 2jovA2 ASN 26 H 0.06 0.26 0.20 -0.55 8.53 8.50 2jovA2 ASN 26 HA 0.03 0.14 0.53 -0.75 4.76 4.71 2jovA2 ASN 26 HB2 0.02 0.04 0.14 -0.04 2.88 3.04 2jovA2 ASN 26 HB3 0.03 0.07 0.15 -0.04 2.79 3.00 2jovA2 ASN 26 HD21 0.02 0.06 0.03 -0.04 7.03 7.10 2jovA2 ASN 26 HD22 0.02 0.04 0.05 -0.04 7.74 7.81 2jovA2 LYS 27 H 0.06 -0.06 -0.29 -0.55 8.42 7.57 2jovA2 LYS 27 HA 0.02 0.29 0.86 -0.75 4.32 4.74 2jovA2 LYS 27 HB2 0.05 -0.14 -0.11 -0.04 1.87 1.64 2jovA2 LYS 27 HB3 0.02 0.14 -0.06 -0.04 1.79 1.85 2jovA2 LYS 27 HG2 0.04 -0.25 -0.16 -0.04 1.46 1.04 2jovA2 LYS 27 HG3 0.03 0.08 -0.24 -0.04 1.46 1.29 2jovA2 LYS 27 HD2 0.02 0.04 -0.04 -0.04 1.69 1.66 2jovA2 LYS 27 HD3 0.02 0.18 -0.16 -0.04 1.68 1.67 2jovA2 LYS 27 HE2 0.02 -0.10 -0.06 -0.04 2.99 2.81 2jovA2 LYS 27 HE3 0.02 0.09 -0.02 -0.04 2.99 3.04 2jovA2 PRO 28 HA 0.00 -0.01 0.13 -0.51 4.44 4.05 2jovA2 PRO 28 HB2 -0.05 -0.00 -0.09 -0.04 2.28 2.10 2jovA2 PRO 28 HB3 -0.05 0.08 -0.25 -0.04 2.02 1.75 2jovA2 PRO 28 HG2 -0.03 0.05 0.02 -0.04 2.03 2.04 2jovA2 PRO 28 HG3 -0.02 0.06 -0.03 -0.04 2.03 2.00 2jovA2 PRO 28 HD2 -0.00 0.10 0.14 -0.04 3.68 3.88 2jovA2 PRO 28 HD3 0.00 0.23 0.16 -0.04 3.65 4.00 2jovA2 VAL 29 H 0.00 0.59 0.12 -0.55 8.24 8.40 2jovA2 VAL 29 HA -0.07 0.13 0.57 -0.75 4.13 4.01 2jovA2 VAL 29 HB -0.09 0.05 0.04 -0.04 2.12 2.07 2jovA2 VAL 29 HG13 -0.65 0.02 -0.03 -0.04 0.97 0.27 2jovA2 VAL 29 HG23 -0.02 -0.01 0.04 -0.04 0.95 0.93 2jovA2 GLU 30 H -0.09 0.17 0.14 -0.55 8.60 8.28 2jovA2 GLU 30 HA -0.01 0.14 0.66 -0.75 4.29 4.33 2jovA2 GLU 30 HB2 -0.05 -0.04 0.17 -0.04 2.09 2.13 2jovA2 GLU 30 HB3 -0.00 0.00 0.08 -0.04 1.99 2.03 2jovA2 GLU 30 HG2 -0.01 0.09 0.02 -0.04 2.34 2.40 2jovA2 GLU 30 HG3 -0.03 0.00 0.11 -0.04 2.34 2.38 2jovA2 ILE 31 H 0.03 0.34 0.31 -0.55 8.25 8.38 2jovA2 ILE 31 HA 0.10 0.09 0.27 -0.75 4.18 3.89 2jovA2 ILE 31 HB 0.03 0.01 0.10 -0.04 1.89 1.99 2jovA2 ILE 31 HG12 0.05 0.07 0.21 -0.04 1.49 1.78 2jovA2 ILE 31 HG13 0.07 -0.02 -0.08 -0.04 1.21 1.14 2jovA2 ILE 31 HG23 0.05 0.03 0.09 -0.04 0.93 1.06 2jovA2 ILE 31 HD13 0.03 0.01 0.03 -0.04 0.88 0.91 2jovA2 SER 32 H 0.06 0.09 -0.38 -0.55 8.46 7.69 2jovA2 SER 32 HA 0.20 0.12 0.44 -0.75 4.49 4.51 2jovA2 SER 32 HB2 0.04 0.02 -0.02 -0.04 3.95 3.95 2jovA2 SER 32 HB3 0.06 0.04 0.10 -0.04 3.93 4.10 2jovA2 LYS 33 H 0.02 0.54 -0.44 -0.55 8.42 7.99 2jovA2 LYS 33 HA -0.05 0.15 0.64 -0.75 4.32 4.31 2jovA2 LYS 33 HB2 -0.09 0.03 0.09 -0.04 1.87 1.85 2jovA2 LYS 33 HB3 -0.33 -0.01 0.07 -0.04 1.79 1.47 2jovA2 LYS 33 HG2 0.04 -0.09 0.12 -0.04 1.46 1.48 2jovA2 LYS 33 HG3 -0.00 0.05 0.00 -0.04 1.46 1.47 2jovA2 LYS 33 HD2 0.01 -0.00 0.03 -0.04 1.69 1.68 2jovA2 LYS 33 HD3 0.26 -0.04 0.02 -0.04 1.68 1.87 2jovA2 LYS 33 HE2 0.04 0.02 0.00 -0.04 2.99 3.01 2jovA2 LYS 33 HE3 0.10 0.05 0.00 -0.04 2.99 3.11 2jovA2 TRP 34 H 0.29 0.41 -0.45 -0.55 7.97 7.68 2jovA2 TRP 34 HA -0.17 0.04 0.30 -0.75 4.62 4.03 2jovA2 TRP 34 HB2 0.34 -0.00 0.06 -0.04 3.23 3.59 2jovA2 TRP 34 HB3 0.10 0.15 0.15 -0.04 3.23 3.58 2jovA2 TRP 34 HD1 0.02 0.29 0.15 -0.04 7.22 7.64 2jovA2 TRP 34 HE1 0.03 0.01 0.02 -0.04 10.20 10.21 2jovA2 TRP 34 HE3 0.18 -0.03 -0.13 -0.04 7.59 7.58 2jovA2 TRP 34 HZ2 0.03 0.01 -0.01 -0.04 7.44 7.43 2jovA2 TRP 34 HZ3 0.07 0.02 -0.04 -0.04 7.13 7.13 2jovA2 TRP 34 HH2 0.04 0.02 -0.02 -0.04 7.19 7.18 2jovA2 ILE 35 H -0.83 0.20 -0.23 -0.55 8.25 6.84 2jovA2 ILE 35 HA -0.90 0.11 0.45 -0.75 4.18 3.09 2jovA2 ILE 35 HB -0.43 0.04 -0.01 -0.04 1.89 1.45 2jovA2 ILE 35 HG12 -0.42 0.06 0.07 -0.04 1.49 1.16 2jovA2 ILE 35 HG13 -0.25 -0.04 -0.01 -0.04 1.21 0.88 2jovA2 ILE 35 HG23 -1.21 0.02 0.02 -0.04 0.93 -0.28 2jovA2 ILE 35 HD13 -0.16 0.02 0.02 -0.04 0.88 0.72 2jovA2 ASP 36 H -0.18 0.11 -0.33 -0.55 8.40 7.45 2jovA2 ASP 36 HA -0.06 0.08 0.32 -0.75 4.63 4.21 2jovA2 ASP 36 HB2 -0.02 -0.01 0.11 -0.04 2.71 2.75 2jovA2 ASP 36 HB3 0.11 0.15 0.17 -0.04 2.70 3.09 2jovA2 PHE 37 H 0.13 0.50 -0.11 -0.55 8.34 8.30 2jovA2 PHE 37 HA -0.17 0.04 0.40 -0.75 4.62 4.14 2jovA2 PHE 37 HB2 -0.80 0.09 0.09 -0.04 3.15 2.49 2jovA2 PHE 37 HB3 -0.63 -0.00 -0.07 -0.04 3.06 2.32 2jovA2 PHE 37 HD2 -0.36 -0.01 -0.05 -0.04 7.28 6.83 2jovA2 PHE 37 HE2 -0.10 -0.00 -0.04 -0.04 7.38 7.20 2jovA2 PHE 37 HZ -0.08 -0.05 -0.04 -0.04 7.32 7.11 2jovA2 SER 38 H 0.06 0.46 -0.24 -0.55 8.46 8.20 2jovA2 SER 38 HA 0.21 0.00 0.36 -0.75 4.49 4.31 2jovA2 SER 38 HB2 -0.07 0.08 0.16 -0.04 3.95 4.07 2jovA2 SER 38 HB3 0.11 -0.03 0.03 -0.04 3.93 4.00 2jovA2 ASN 39 H -0.04 0.52 -0.26 -0.55 8.53 8.20 2jovA2 ASN 39 HA -0.01 0.03 0.41 -0.75 4.76 4.45 2jovA2 ASN 39 HB2 -0.05 0.15 0.16 -0.04 2.88 3.10 2jovA2 ASN 39 HB3 -0.03 -0.03 -0.01 -0.04 2.79 2.68 2jovA2 ASN 39 HD21 -0.08 -0.04 -0.05 -0.04 7.03 6.83 2jovA2 ASN 39 HD22 -0.11 -0.08 -0.08 -0.04 7.74 7.44 2jovA2 VAL 40 H -0.04 0.38 -0.20 -0.55 8.24 7.83 2jovA2 VAL 40 HA -0.04 0.06 0.41 -0.75 4.13 3.81 2jovA2 VAL 40 HB -0.15 0.06 0.14 -0.04 2.12 2.13 2jovA2 VAL 40 HG13 -0.11 -0.01 -0.07 -0.04 0.97 0.73 2jovA2 VAL 40 HG23 -0.13 0.09 0.04 -0.04 0.95 0.91 2jovA2 LEU 41 H 0.01 0.64 -0.09 -0.55 8.37 8.38 2jovA2 LEU 41 HA 0.00 0.02 0.35 -0.75 4.35 3.97 2jovA2 LEU 41 HB2 0.10 0.10 0.09 -0.04 1.64 1.89 2jovA2 LEU 41 HB3 0.04 -0.06 0.02 -0.04 1.64 1.60 2jovA2 LEU 41 HG 0.08 0.23 0.00 -0.04 1.64 1.92 2jovA2 LEU 41 HD13 0.36 -0.03 -0.17 -0.04 0.93 1.05 2jovA2 LEU 41 HD23 0.04 -0.02 -0.05 -0.04 0.89 0.82 2jovA2 SER 42 H 0.04 0.39 -0.52 -0.55 8.46 7.83 2jovA2 SER 42 HA 0.11 0.01 0.43 -0.75 4.49 4.29 2jovA2 SER 42 HB2 0.06 0.16 0.11 -0.04 3.95 4.24 2jovA2 SER 42 HB3 0.12 -0.08 0.15 -0.04 3.93 4.08 2jovA2 ARG 43 H 0.06 0.40 -0.64 -0.55 8.46 7.73 2jovA2 ARG 43 HA 0.13 0.15 0.89 -0.75 4.34 4.76 2jovA2 ARG 43 HB2 0.02 0.11 0.09 -0.04 1.90 2.08 2jovA2 ARG 43 HB3 0.03 -0.07 0.17 -0.04 1.80 1.89 2jovA2 ARG 43 HG2 0.03 -0.03 -0.08 -0.04 1.67 1.55 2jovA2 ARG 43 HG3 0.03 0.24 -0.05 -0.04 1.67 1.84 2jovA2 ARG 43 HD2 -0.01 -0.01 0.01 -0.04 3.22 3.17 2jovA2 ARG 43 HD3 0.00 -0.06 0.01 -0.04 3.22 3.13 2jovA2 LEU 44 H 0.08 0.40 -0.31 -0.55 8.37 7.99 2jovA2 LEU 44 HA 0.05 0.17 0.63 -0.75 4.35 4.45 2jovA2 LEU 44 HB2 -0.00 0.07 -0.00 -0.04 1.64 1.66 2jovA2 LEU 44 HB3 -0.02 0.06 0.21 -0.04 1.64 1.85 2jovA2 LEU 44 HG -0.01 -0.04 0.11 -0.04 1.64 1.66 2jovA2 LEU 44 HD13 -0.00 0.02 -0.05 -0.04 0.93 0.85 2jovA2 LEU 44 HD23 -0.02 -0.03 -0.03 -0.04 0.89 0.77 2jovA2 TYR 45 H 0.31 0.18 -0.49 -0.55 8.29 7.73 2jovA2 TYR 45 HA 0.01 0.20 0.63 -0.75 4.56 4.64 2jovA2 TYR 45 HB2 0.01 -0.01 0.11 -0.04 3.06 3.12 2jovA2 TYR 45 HB3 0.01 -0.03 0.03 -0.04 2.98 2.95 2jovA2 TYR 45 HD2 0.01 -0.03 -0.13 -0.04 7.15 6.96 2jovA2 TYR 45 HE2 0.02 0.06 0.04 -0.04 6.85 6.93 2jovA2 VAL 46 H 0.00 0.30 0.34 -0.55 8.24 8.34 2jovA2 VAL 46 HA 0.05 0.17 0.83 -0.75 4.13 4.43 2jovA2 VAL 46 HB 0.02 0.05 -0.09 -0.04 2.12 2.06 2jovA2 VAL 46 HG13 -0.00 0.01 -0.04 -0.04 0.97 0.90 2jovA2 VAL 46 HG23 0.02 -0.00 -0.07 -0.04 0.95 0.86 2jovA2 GLY 47 H 0.03 0.19 0.06 -0.55 8.43 8.16 2jovA2 GLY 47 HA2 0.03 0.41 1.00 -0.51 4.01 4.94 2jovA2 GLY 47 HA3 0.03 -0.07 0.22 -0.51 4.01 3.68 2jovA2 VAL 48 H 0.02 0.30 -0.05 -0.55 8.24 7.96 2jovA2 VAL 48 HA 0.02 0.09 0.43 -0.75 4.13 3.91 2jovA2 VAL 48 HB 0.01 0.14 -0.06 -0.04 2.12 2.16 2jovA2 VAL 48 HG13 0.01 -0.04 -0.18 -0.04 0.97 0.72 2jovA2 VAL 48 HG23 0.01 0.01 -0.14 -0.04 0.95 0.79 2jovA2 PRO 49 HA 0.02 0.02 0.59 -0.51 4.44 4.57 2jovA2 PRO 49 HB2 0.02 -0.00 -0.03 -0.04 2.28 2.23 2jovA2 PRO 49 HB3 0.03 0.11 -0.26 -0.04 2.02 1.85 2jovA2 PRO 49 HG2 0.02 0.02 -0.00 -0.04 2.03 2.02 2jovA2 PRO 49 HG3 0.03 0.02 -0.13 -0.04 2.03 1.91 2jovA2 PRO 49 HD2 0.01 0.10 0.16 -0.04 3.68 3.91 2jovA2 PRO 49 HD3 0.02 0.09 0.06 -0.04 3.65 3.78 2jovA2 THR 50 H 0.01 0.11 0.23 -0.55 8.28 8.08 2jovA2 THR 50 HA 0.01 0.21 0.85 -0.75 4.39 4.70 2jovA2 THR 50 HB 0.00 -0.02 0.13 -0.04 4.32 4.38 2jovA2 THR 50 HG23 0.00 0.01 -0.22 -0.04 1.22 0.97 2jovA2 LYS 51 H 0.00 0.12 0.10 -0.55 8.42 8.08 2jovA2 LYS 51 HA 0.00 0.13 0.78 -0.75 4.32 4.47 2jovA2 LYS 51 HB2 0.00 -0.01 0.06 -0.04 1.87 1.88 2jovA2 LYS 51 HB3 0.00 0.01 -0.02 -0.04 1.79 1.75 2jovA2 LYS 51 HG2 0.00 -0.06 -0.01 -0.04 1.46 1.35 2jovA2 LYS 51 HG3 0.00 0.07 -0.39 -0.04 1.46 1.10 2jovA2 LYS 51 HD2 0.00 -0.02 -0.04 -0.04 1.69 1.59 2jovA2 LYS 51 HD3 0.00 -0.01 -0.08 -0.04 1.68 1.56 2jovA2 LYS 51 HE2 0.00 0.19 -0.11 -0.04 2.99 3.03 2jovA2 LYS 51 HE3 0.00 -0.05 -0.03 -0.04 2.99 2.87 2jovA2 SER 52 H -0.00 0.09 0.02 -0.55 8.46 8.02 2jovA2 SER 52 HA -0.01 0.08 0.34 -0.75 4.49 4.15 2jovA2 SER 52 HB2 -0.01 0.01 0.01 -0.04 3.95 3.92 2jovA2 SER 52 HB3 -0.01 0.19 0.02 -0.04 3.93 4.08 2jovA2 GLY 53 H -0.00 0.59 0.39 -0.55 8.43 8.86 2jovA2 GLY 53 HA2 0.00 -0.04 0.20 -0.51 4.01 3.66 2jovA2 GLY 53 HA3 0.00 0.11 0.62 -0.51 4.01 4.23 2jovA2 ASN 54 H 0.00 0.42 0.16 -0.55 8.53 8.57 2jovA2 ASN 54 HA 0.00 0.12 0.71 -0.75 4.76 4.84 2jovA2 ASN 54 HB2 0.00 0.03 -0.01 -0.04 2.88 2.86 2jovA2 ASN 54 HB3 0.00 0.02 0.04 -0.04 2.79 2.81 2jovA2 ASN 54 HD21 -0.00 -0.01 -0.01 -0.04 7.03 6.97 2jovA2 ASN 54 HD22 0.00 0.06 -0.32 -0.04 7.74 7.44 2jovA2 VAL 55 H 0.00 0.19 0.10 -0.55 8.24 7.99 2jovA2 VAL 55 HA 0.01 0.16 0.53 -0.75 4.13 4.08 2jovA2 VAL 55 HB 0.00 0.03 0.07 -0.04 2.12 2.19 2jovA2 VAL 55 HG13 0.01 -0.05 -0.34 -0.04 0.97 0.55 2jovA2 VAL 55 HG23 0.01 0.02 -0.09 -0.04 0.95 0.84 2jovA2 VAL 56 H 0.01 0.66 0.31 -0.55 8.24 8.67 2jovA2 VAL 56 HA -0.00 0.11 0.55 -0.75 4.13 4.04 2jovA2 VAL 56 HB 0.00 -0.10 0.18 -0.04 2.12 2.16 2jovA2 VAL 56 HG13 -0.00 0.01 -0.06 -0.04 0.97 0.87 2jovA2 VAL 56 HG23 0.00 0.03 0.02 -0.04 0.95 0.96 2jovA2 CYS 57 H -0.01 0.18 0.09 -0.55 8.50 8.22 2jovA2 CYS 57 HA -0.02 0.24 0.89 -0.75 4.58 4.94 2jovA2 CYS 57 HB2 -0.03 0.09 -0.11 -0.04 2.97 2.88 2jovA2 CYS 57 HB3 -0.05 -0.10 0.13 -0.04 2.97 2.91 2jovA2 LYS 58 H -0.01 0.27 0.00 -0.55 8.42 8.12 2jovA2 LYS 58 HA -0.01 0.13 0.91 -0.75 4.32 4.61 2jovA2 LYS 58 HB2 -0.00 0.02 0.00 -0.04 1.87 1.85 2jovA2 LYS 58 HB3 -0.01 0.06 0.03 -0.04 1.79 1.83 2jovA2 LYS 58 HG2 -0.00 -0.01 -0.22 -0.04 1.46 1.18 2jovA2 LYS 58 HG3 0.00 -0.05 -0.14 -0.04 1.46 1.24 2jovA2 LYS 58 HD2 0.00 0.01 -0.06 -0.04 1.69 1.61 2jovA2 LYS 58 HD3 -0.00 0.03 -0.08 -0.04 1.68 1.59 2jovA2 LYS 58 HE2 0.00 0.00 -0.09 -0.04 2.99 2.86 2jovA2 LYS 58 HE3 0.01 -0.02 -0.10 -0.04 2.99 2.84 2jovA2 ASN 59 H -0.01 0.54 0.14 -0.55 8.53 8.65 2jovA2 ASN 59 HA -0.01 -0.40 0.37 -0.75 4.76 3.96 2jovA2 ASN 59 HB2 -0.02 0.34 -0.03 -0.04 2.88 3.12 2jovA2 ASN 59 HB3 -0.02 -0.05 0.19 -0.04 2.79 2.87 2jovA2 ASN 59 HD21 -0.01 0.04 -0.03 -0.04 7.03 6.99 2jovA2 ASN 59 HD22 -0.00 0.07 -0.06 -0.04 7.74 7.71 2jovA2 ILE 60 H -0.07 0.21 -0.09 -0.55 8.25 7.75 2jovA2 ILE 60 HA -0.10 0.16 0.06 -0.75 4.18 3.54 2jovA2 ILE 60 HB -0.14 0.17 0.06 -0.04 1.89 1.94 2jovA2 ILE 60 HG12 -0.39 0.00 -0.29 -0.04 1.49 0.78 2jovA2 ILE 60 HG13 -0.18 0.06 -0.00 -0.04 1.21 1.05 2jovA2 ILE 60 HG23 -0.33 -0.03 0.02 -0.04 0.93 0.55 2jovA2 ILE 60 HD13 -0.34 -0.00 -0.04 -0.04 0.88 0.46 2jovA2 MET 61 H -0.15 -0.16 -0.32 -0.55 8.47 7.29 2jovA2 MET 61 HA -0.11 0.33 0.87 -0.75 4.52 4.85 2jovA2 MET 61 HB2 -0.45 -0.05 -0.13 -0.04 2.15 1.48 2jovA2 MET 61 HB3 -0.05 -0.03 0.10 -0.04 2.03 2.02 2jovA2 MET 61 HG2 -0.13 0.12 0.04 -0.04 2.63 2.62 2jovA2 MET 61 HG3 -0.11 -0.03 -0.04 -0.04 2.56 2.33 2jovA2 MET 61 HE3 -0.02 0.00 -0.00 -0.04 2.10 2.04 2jovA2 ASN 62 H -0.05 0.64 -0.23 -0.55 8.53 8.35 2jovA2 ASN 62 HA -0.02 0.07 0.29 -0.75 4.76 4.35 2jovA2 ASN 62 HB2 -0.02 0.02 -0.13 -0.04 2.88 2.70 2jovA2 ASN 62 HB3 -0.01 0.19 0.11 -0.04 2.79 3.04 2jovA2 ASN 62 HD21 0.00 0.03 0.09 -0.04 7.03 7.11 2jovA2 ASN 62 HD22 -0.00 -0.01 0.05 -0.04 7.74 7.74 2jovA2 THR 63 H -0.01 -0.18 -0.52 -0.55 8.28 7.02 2jovA2 THR 63 HA 0.04 0.25 0.32 -0.75 4.39 4.25 2jovA2 THR 63 HB 0.12 0.07 -0.04 -0.04 4.32 4.43 2jovA2 THR 63 HG23 0.20 0.06 -0.09 -0.04 1.22 1.35 2jovA2 GLY 64 H 0.01 -0.07 -0.13 -0.55 8.43 7.69 2jovA2 GLY 64 HA2 0.01 0.04 0.25 -0.51 4.01 3.79 2jovA2 GLY 64 HA3 0.02 0.26 0.67 -0.51 4.01 4.45 2jovA2 VAL 65 H 0.03 -0.14 -0.10 -0.55 8.24 7.49 2jovA2 VAL 65 HA 0.05 0.22 0.63 -0.75 4.13 4.28 2jovA2 VAL 65 HB 0.10 -0.10 0.03 -0.04 2.12 2.11 2jovA2 VAL 65 HG13 0.13 -0.00 -0.14 -0.04 0.97 0.92 2jovA2 VAL 65 HG23 0.12 0.03 -0.18 -0.04 0.95 0.88 2jovA2 ASP 66 H 0.04 0.20 0.14 -0.55 8.40 8.23 2jovA2 ASP 66 HA 0.02 0.12 0.86 -0.75 4.63 4.87 2jovA2 ASP 66 HB2 0.03 -0.02 0.20 -0.04 2.71 2.87 2jovA2 ASP 66 HB3 0.02 0.07 -0.06 -0.04 2.70 2.69 2jovA2 ILE 67 H 0.02 0.40 0.04 -0.55 8.25 8.17 2jovA2 ILE 67 HA 0.08 0.24 0.80 -0.75 4.18 4.55 2jovA2 ILE 67 HB 0.02 -0.11 0.27 -0.04 1.89 2.03 2jovA2 ILE 67 HG12 0.01 -0.01 0.05 -0.04 1.49 1.50 2jovA2 ILE 67 HG13 -0.02 0.02 0.03 -0.04 1.21 1.20 2jovA2 ILE 67 HG23 0.08 0.02 -0.11 -0.04 0.93 0.88 2jovA2 ILE 67 HD13 0.21 -0.01 -0.10 -0.04 0.88 0.94 2jovA2 ILE 68 H 0.05 0.65 0.39 -0.55 8.25 8.79 2jovA2 ILE 68 HA 0.02 0.44 1.01 -0.75 4.18 4.89 2jovA2 ILE 68 HB 0.01 -0.05 -0.29 -0.04 1.89 1.52 2jovA2 ILE 68 HG12 0.03 0.12 0.05 -0.04 1.49 1.66 2jovA2 ILE 68 HG13 0.02 -0.08 -0.08 -0.04 1.21 1.03 2jovA2 ILE 68 HG23 0.02 -0.01 -0.50 -0.04 0.93 0.39 2jovA2 ILE 68 HD13 0.01 -0.01 -0.11 -0.04 0.88 0.74 2jovA2 CYS 69 H 0.01 0.53 0.33 -0.55 8.50 8.82 2jovA2 CYS 69 HA -0.00 0.18 1.05 -0.75 4.58 5.05 2jovA2 CYS 69 HB2 -0.01 0.06 0.09 -0.04 2.97 3.07 2jovA2 CYS 69 HB3 -0.02 0.02 0.00 -0.04 2.97 2.93 2jovA2 THR 70 H -0.02 0.58 0.32 -0.55 8.28 8.61 2jovA2 THR 70 HA -0.01 -0.08 0.90 -0.75 4.39 4.45 2jovA2 THR 70 HB -0.01 0.01 -0.05 -0.04 4.32 4.23 2jovA2 THR 70 HG23 -0.02 0.05 -0.05 -0.04 1.22 1.15 2jovA2 LYS 71 H -0.04 0.11 0.00 -0.55 8.42 7.94 2jovA2 LYS 71 HA -0.05 0.16 0.97 -0.75 4.32 4.64 2jovA2 LYS 71 HB2 -0.10 -0.02 0.09 -0.04 1.87 1.80 2jovA2 LYS 71 HB3 -0.11 -0.02 0.10 -0.04 1.79 1.72 2jovA2 LYS 71 HG2 -0.18 0.18 -0.17 -0.04 1.46 1.25 2jovA2 LYS 71 HG3 -0.13 -0.04 0.11 -0.04 1.46 1.36 2jovA2 LYS 71 HD2 -0.22 -0.05 0.05 -0.04 1.69 1.43 2jovA2 LYS 71 HD3 -0.34 0.02 0.06 -0.04 1.68 1.39 2jovA2 LYS 71 HE2 -0.84 -0.03 0.04 -0.04 2.99 2.12 2jovA2 LYS 71 HE3 -0.96 0.08 0.04 -0.04 2.99 2.11 2jovA2 ASN 72 H -0.04 0.12 0.12 -0.55 8.53 8.18 2jovA2 ASN 72 HA -0.01 0.26 0.61 -0.75 4.76 4.86 2jovA2 ASN 72 HB2 0.00 -0.03 0.11 -0.04 2.88 2.92 2jovA2 ASN 72 HB3 0.01 0.09 0.00 -0.04 2.79 2.85 2jovA2 ASN 72 HD21 0.00 -0.04 0.07 -0.04 7.03 7.02 2jovA2 ASN 72 HD22 0.01 0.08 0.03 -0.04 7.74 7.81 2jovA2 LEU 73 H 0.01 0.61 0.26 -0.55 8.37 8.69 2jovA2 LEU 73 HA 0.08 0.22 0.85 -0.75 4.35 4.74 2jovA2 LEU 73 HB2 0.03 -0.34 0.29 -0.04 1.64 1.58 2jovA2 LEU 73 HB3 0.06 0.11 0.00 -0.04 1.64 1.77 2jovA2 LEU 73 HG 0.03 0.05 -0.06 -0.04 1.64 1.62 2jovA2 LEU 73 HD13 0.03 0.04 -0.10 -0.04 0.93 0.85 2jovA2 LEU 73 HD23 -0.02 -0.06 -0.09 -0.04 0.89 0.68 2jovA2 PRO 74 HA 0.05 -0.05 0.39 -0.51 4.44 4.32 2jovA2 PRO 74 HB2 0.04 0.09 -0.02 -0.04 2.28 2.34 2jovA2 PRO 74 HB3 0.05 -0.04 0.09 -0.04 2.02 2.07 2jovA2 PRO 74 HG2 0.12 0.03 0.09 -0.04 2.03 2.22 2jovA2 PRO 74 HG3 0.14 0.01 0.09 -0.04 2.03 2.24 2jovA2 PRO 74 HD2 0.23 0.42 0.31 -0.04 3.68 4.60 2jovA2 PRO 74 HD3 0.21 0.28 0.38 -0.04 3.65 4.48 2jovA2 LYS 75 H 0.03 0.12 0.20 -0.55 8.42 8.20 2jovA2 LYS 75 HA 0.02 0.14 0.47 -0.75 4.32 4.20 2jovA2 LYS 75 HB2 0.01 -0.06 0.07 -0.04 1.87 1.86 2jovA2 LYS 75 HB3 0.01 -0.00 0.07 -0.04 1.79 1.83 2jovA2 LYS 75 HG2 0.02 0.04 0.08 -0.04 1.46 1.55 2jovA2 LYS 75 HG3 0.01 -0.03 0.03 -0.04 1.46 1.43 2jovA2 LYS 75 HD2 0.01 -0.05 0.03 -0.04 1.69 1.65 2jovA2 LYS 75 HD3 0.02 0.02 -0.04 -0.04 1.68 1.64 2jovA2 LYS 75 HE2 0.01 0.17 0.03 -0.04 2.99 3.17 2jovA2 LYS 75 HE3 0.01 0.03 -0.14 -0.04 2.99 2.86 2jovA2 ASP 76 H 0.02 -0.01 -0.21 -0.55 8.40 7.66 2jovA2 ASP 76 HA 0.01 0.09 0.46 -0.75 4.63 4.44 2jovA2 ASP 76 HB2 0.01 0.01 0.14 -0.04 2.71 2.83 2jovA2 ASP 76 HB3 0.01 -0.03 0.01 -0.04 2.70 2.65 2jovA2 SER 77 H 0.02 0.23 0.17 -0.55 8.46 8.32 2jovA2 SER 77 HA -0.03 0.19 0.84 -0.75 4.49 4.73 2jovA2 SER 77 HB2 -0.06 -0.04 0.23 -0.04 3.95 4.05 2jovA2 SER 77 HB3 -0.01 0.44 0.20 -0.04 3.93 4.52 2jovA2 LEU 78 H -0.01 0.27 -0.58 -0.55 8.37 7.50 2jovA2 LEU 78 HA 0.05 0.08 0.20 -0.75 4.35 3.93 2jovA2 LEU 78 HB2 -0.03 -0.00 0.10 -0.04 1.64 1.67 2jovA2 LEU 78 HB3 -0.01 -0.02 0.02 -0.04 1.64 1.59 2jovA2 LEU 78 HG -0.04 0.02 -0.31 -0.04 1.64 1.27 2jovA2 LEU 78 HD13 0.02 -0.00 -0.03 -0.04 0.93 0.88 2jovA2 LEU 78 HD23 -0.01 -0.01 -0.06 -0.04 0.89 0.78 2jovA2 GLU 79 H -0.10 0.07 -0.84 -0.55 8.60 7.19 2jovA2 GLU 79 HA -0.31 0.05 0.41 -0.75 4.29 3.68 2jovA2 GLU 79 HB2 -0.07 -0.03 0.03 -0.04 2.09 1.97 2jovA2 GLU 79 HB3 -0.13 0.05 0.14 -0.04 1.99 2.00 2jovA2 GLU 79 HG2 -0.04 0.05 -0.05 -0.04 2.34 2.26 2jovA2 GLU 79 HG3 0.07 -0.02 -0.03 -0.04 2.34 2.31 2jovA2 HIS 80 H -0.33 0.44 0.20 -0.55 8.41 8.17 2jovA2 HIS 80 HA -0.07 0.22 0.71 -0.75 4.63 4.74 2jovA2 HIS 80 HB2 -0.15 -0.11 0.11 -0.04 3.26 3.07 2jovA2 HIS 80 HB3 -0.07 -0.01 -0.08 -0.04 3.20 3.00 2jovA2 HIS 80 HD2 -0.12 -0.05 -0.28 -0.04 6.97 6.47 2jovA2 HIS 80 HE1 -0.05 -0.04 -0.02 -0.04 7.75 7.60 2jovA2 HIS 81 H -0.14 0.15 0.12 -0.55 8.41 7.99 2jovA2 HIS 81 HA -0.19 0.02 0.42 -0.75 4.63 4.12 2jovA2 HIS 81 HB2 -0.14 0.19 -0.05 -0.04 3.26 3.22 2jovA2 HIS 81 HB3 -0.71 -0.00 0.03 -0.04 3.20 2.48 2jovA2 HIS 81 HD2 -0.03 0.06 -0.13 -0.04 6.97 6.82 2jovA2 HIS 81 HE1 -0.02 -0.01 -0.00 -0.04 7.75 7.67 2jovA2 HIS 82 H 0.11 0.65 0.43 -0.55 8.41 9.05 2jovA2 HIS 82 HA 0.16 0.14 0.93 -0.75 4.63 5.11 2jovA2 HIS 82 HB2 0.11 0.04 0.11 -0.04 3.26 3.49 2jovA2 HIS 82 HB3 0.16 -0.03 -0.02 -0.04 3.20 3.27 2jovA2 HIS 82 HD2 0.08 0.03 -0.07 -0.04 6.97 6.96 2jovA2 HIS 82 HE1 -0.06 0.01 -0.03 -0.04 7.75 7.62 2jovA2 HIS 83 H 0.27 0.18 0.01 -0.55 8.41 8.32 2jovA2 HIS 83 HA 0.07 0.23 0.80 -0.75 4.63 4.99 2jovA2 HIS 83 HB2 0.03 0.01 -0.00 -0.04 3.26 3.26 2jovA2 HIS 83 HB3 -0.04 -0.02 0.19 -0.04 3.20 3.29 2jovA2 HIS 83 HD2 -0.07 -0.02 0.05 -0.04 6.97 6.88 2jovA2 HIS 83 HE1 0.00 0.00 -0.03 -0.04 7.75 7.69 2jovA2 HIS 84 H 0.17 0.35 -0.37 -0.55 8.41 8.01 2jovA2 HIS 84 HA -0.13 0.16 0.49 -0.75 4.63 4.39 2jovA2 HIS 84 HB2 0.03 -0.11 0.04 -0.04 3.26 3.19 2jovA2 HIS 84 HB3 0.01 0.01 0.01 -0.04 3.20 3.19 2jovA2 HIS 84 HD2 0.07 -0.13 -0.29 -0.04 6.97 6.58 2jovA2 HIS 84 HE1 -0.00 -0.02 0.01 -0.04 7.75 7.69 2jovA2 HIS 85 H 0.20 0.13 0.01 -0.55 8.41 8.21 2jovA2 HIS 85 HA 0.06 0.13 0.16 -0.75 4.63 4.23 2jovA2 HIS 85 HB2 0.03 0.30 0.10 -0.04 3.26 3.65 2jovA2 HIS 85 HB3 0.03 -0.04 -0.06 -0.04 3.20 3.09 2jovA2 HIS 85 HD2 0.03 0.04 0.06 -0.04 6.97 7.05 2jovA2 HIS 85 HE1 0.01 -0.01 0.01 -0.04 7.75 7.72