============================================================================= 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 -22.511 -6.173 6.151 -99.200 -91.000 PHE 6 1.000 -9.800 -3.035 -1.153 -99.200 -91.000 TYR 18 0.840 10.346 -7.525 2.070 -99.200 -91.000 TRP 34 1.040 -15.305 -6.011 -4.172 -99.200 -91.000 TRP6 34 1.020 -13.736 -7.737 -4.520 -99.200 -91.000 PHE 37 1.000 -11.924 2.505 -2.559 -99.200 -91.000 TYR 45 0.840 1.401 -0.527 -12.438 -99.200 -91.000 HIS 80 0.900 24.598 -6.420 10.478 -99.200 -91.000 HIS 81 0.900 27.312 -12.300 5.007 -99.200 -91.000 HIS 82 0.900 31.780 -6.251 6.860 -99.200 -91.000 HIS 83 0.900 31.000 -14.953 1.263 -99.200 -91.000 HIS 84 0.900 36.506 -11.425 -1.662 -99.200 -91.000 HIS 85 0.900 31.723 -4.230 0.487 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jovA9 MET 1 HA 0.06 -0.11 0.24 -0.75 4.52 3.96 2jovA9 MET 1 HB2 0.02 0.00 0.06 -0.04 2.15 2.20 2jovA9 MET 1 HB3 0.05 -0.11 0.01 -0.04 2.03 1.94 2jovA9 MET 1 HG2 0.02 0.03 0.05 -0.04 2.63 2.69 2jovA9 MET 1 HG3 0.04 -0.02 0.03 -0.04 2.56 2.57 2jovA9 MET 1 HE3 0.07 -0.01 -0.02 -0.04 2.10 2.10 2jovA9 HIS 2 H 0.21 0.05 0.11 -0.55 8.41 8.24 2jovA9 HIS 2 HA -0.01 0.16 0.52 -0.75 4.63 4.56 2jovA9 HIS 2 HB2 -0.03 -0.05 0.06 -0.04 3.26 3.21 2jovA9 HIS 2 HB3 -0.02 0.03 0.04 -0.04 3.20 3.20 2jovA9 HIS 2 HD2 -0.02 -0.03 0.04 -0.04 6.97 6.92 2jovA9 HIS 2 HE1 -0.02 0.01 -0.00 -0.04 7.75 7.70 2jovA9 LYS 3 H 0.07 0.23 0.14 -0.55 8.42 8.31 2jovA9 LYS 3 HA 0.04 0.18 0.89 -0.75 4.32 4.67 2jovA9 LYS 3 HB2 0.02 0.01 0.03 -0.04 1.87 1.89 2jovA9 LYS 3 HB3 0.01 0.00 -0.42 -0.04 1.79 1.35 2jovA9 LYS 3 HG2 0.02 -0.08 -0.16 -0.04 1.46 1.20 2jovA9 LYS 3 HG3 0.01 0.07 -0.19 -0.04 1.46 1.31 2jovA9 LYS 3 HD2 0.01 0.02 -0.08 -0.04 1.69 1.60 2jovA9 LYS 3 HD3 0.02 -0.00 -0.13 -0.04 1.68 1.52 2jovA9 LYS 3 HE2 0.01 0.01 -0.02 -0.04 2.99 2.95 2jovA9 LYS 3 HE3 0.02 -0.05 -0.03 -0.04 2.99 2.88 2jovA9 ASP 4 H 0.02 0.73 0.23 -0.55 8.40 8.84 2jovA9 ASP 4 HA 0.01 0.20 0.94 -0.75 4.63 5.03 2jovA9 ASP 4 HB2 -0.00 -0.01 -0.21 -0.04 2.71 2.45 2jovA9 ASP 4 HB3 0.00 0.01 -0.07 -0.04 2.70 2.61 2jovA9 ILE 5 H -0.00 0.18 0.13 -0.55 8.25 8.02 2jovA9 ILE 5 HA 0.01 0.06 0.54 -0.75 4.18 4.03 2jovA9 ILE 5 HB -0.01 -0.01 0.17 -0.04 1.89 1.99 2jovA9 ILE 5 HG12 -0.00 -0.07 0.07 -0.04 1.49 1.44 2jovA9 ILE 5 HG13 -0.01 0.04 0.01 -0.04 1.21 1.21 2jovA9 ILE 5 HG23 -0.01 0.08 -0.11 -0.04 0.93 0.85 2jovA9 ILE 5 HD13 0.00 0.07 -0.22 -0.04 0.88 0.70 2jovA9 PHE 6 H 0.09 0.15 0.28 -0.55 8.34 8.31 2jovA9 PHE 6 HA -0.04 0.09 0.50 -0.75 4.62 4.43 2jovA9 PHE 6 HB2 -0.18 0.02 0.09 -0.04 3.15 3.05 2jovA9 PHE 6 HB3 -0.18 -0.05 0.15 -0.04 3.06 2.94 2jovA9 PHE 6 HD2 0.03 -0.02 -0.12 -0.04 7.28 7.13 2jovA9 PHE 6 HE2 0.29 -0.00 -0.13 -0.04 7.38 7.50 2jovA9 PHE 6 HZ 0.14 0.01 -0.06 -0.04 7.32 7.36 2jovA9 THR 7 H -0.27 0.25 0.28 -0.55 8.28 7.99 2jovA9 THR 7 HA -0.19 0.32 1.18 -0.75 4.39 4.96 2jovA9 THR 7 HB -0.12 0.06 0.08 -0.04 4.32 4.30 2jovA9 THR 7 HG23 -0.07 -0.01 -0.09 -0.04 1.22 1.01 2jovA9 SER 8 H -0.18 0.64 0.30 -0.55 8.46 8.68 2jovA9 SER 8 HA -0.18 0.14 0.65 -0.75 4.49 4.35 2jovA9 SER 8 HB2 -0.70 0.03 -0.34 -0.04 3.95 2.90 2jovA9 SER 8 HB3 -0.09 0.01 -0.14 -0.04 3.93 3.67 2jovA9 VAL 9 H -0.02 0.23 0.15 -0.55 8.24 8.05 2jovA9 VAL 9 HA -0.01 0.20 1.04 -0.75 4.13 4.60 2jovA9 VAL 9 HB -0.01 -0.02 -0.13 -0.04 2.12 1.92 2jovA9 VAL 9 HG13 0.01 -0.00 -0.01 -0.04 0.97 0.93 2jovA9 VAL 9 HG23 0.01 0.01 -0.28 -0.04 0.95 0.65 2jovA9 VAL 10 H 0.02 0.65 0.30 -0.55 8.24 8.66 2jovA9 VAL 10 HA 0.03 0.22 0.98 -0.75 4.13 4.61 2jovA9 VAL 10 HB 0.04 -0.10 -0.05 -0.04 2.12 1.97 2jovA9 VAL 10 HG13 0.03 0.02 -0.08 -0.04 0.97 0.89 2jovA9 VAL 10 HG23 0.01 0.07 0.06 -0.04 0.95 1.06 2jovA9 ARG 11 H 0.05 0.25 0.16 -0.55 8.46 8.37 2jovA9 ARG 11 HA 0.07 0.12 0.97 -0.75 4.34 4.74 2jovA9 ARG 11 HB2 0.21 0.04 0.17 -0.04 1.90 2.28 2jovA9 ARG 11 HB3 0.12 0.05 0.04 -0.04 1.80 1.98 2jovA9 ARG 11 HG2 0.07 -0.03 -0.08 -0.04 1.67 1.60 2jovA9 ARG 11 HG3 0.09 -0.01 0.01 -0.04 1.67 1.72 2jovA9 ARG 11 HD2 0.08 0.00 -0.02 -0.04 3.22 3.25 2jovA9 ARG 11 HD3 0.08 -0.05 -0.02 -0.04 3.22 3.19 2jovA9 VAL 12 H 0.07 0.64 0.36 -0.55 8.24 8.76 2jovA9 VAL 12 HA 0.07 0.20 0.37 -0.75 4.13 4.02 2jovA9 VAL 12 HB 0.06 0.05 -0.08 -0.04 2.12 2.10 2jovA9 VAL 12 HG13 0.05 0.01 -0.11 -0.04 0.97 0.88 2jovA9 VAL 12 HG23 0.05 -0.01 -0.14 -0.04 0.95 0.82 2jovA9 ARG 13 H 0.07 0.53 -0.20 -0.55 8.46 8.31 2jovA9 ARG 13 HA 0.05 0.14 0.74 -0.75 4.34 4.52 2jovA9 ARG 13 HB2 0.12 -0.00 -0.38 -0.04 1.90 1.60 2jovA9 ARG 13 HB3 0.07 -0.13 -0.27 -0.04 1.80 1.43 2jovA9 ARG 13 HG2 0.06 0.09 -0.09 -0.04 1.67 1.69 2jovA9 ARG 13 HG3 0.03 -0.06 -0.09 -0.04 1.67 1.51 2jovA9 ARG 13 HD2 0.01 0.02 0.00 -0.04 3.22 3.21 2jovA9 ARG 13 HD3 0.04 0.02 -0.08 -0.04 3.22 3.17 2jovA9 GLY 14 H 0.02 0.16 0.06 -0.55 8.43 8.12 2jovA9 GLY 14 HA2 0.02 -0.02 0.21 -0.51 4.01 3.71 2jovA9 GLY 14 HA3 0.02 0.28 0.72 -0.51 4.01 4.52 2jovA9 SER 15 H 0.01 0.14 0.08 -0.55 8.46 8.15 2jovA9 SER 15 HA -0.00 0.09 0.56 -0.75 4.49 4.38 2jovA9 SER 15 HB2 0.00 -0.01 0.10 -0.04 3.95 3.99 2jovA9 SER 15 HB3 0.00 0.01 0.18 -0.04 3.93 4.08 2jovA9 LYS 16 H -0.01 0.34 0.22 -0.55 8.42 8.42 2jovA9 LYS 16 HA -0.01 0.08 0.43 -0.75 4.32 4.07 2jovA9 LYS 16 HB2 0.05 -0.15 -0.02 -0.04 1.87 1.70 2jovA9 LYS 16 HB3 0.03 0.11 -0.12 -0.04 1.79 1.77 2jovA9 LYS 16 HG2 0.05 0.00 -0.41 -0.04 1.46 1.06 2jovA9 LYS 16 HG3 0.03 -0.01 -0.91 -0.04 1.46 0.52 2jovA9 LYS 16 HD2 0.01 -0.07 -0.27 -0.04 1.69 1.32 2jovA9 LYS 16 HD3 0.04 0.00 -0.68 -0.04 1.68 1.00 2jovA9 LYS 16 HE2 0.04 -0.16 -0.17 -0.04 2.99 2.65 2jovA9 LYS 16 HE3 0.05 -0.06 -0.31 -0.04 2.99 2.62 2jovA9 LYS 17 H -0.07 0.36 0.18 -0.55 8.42 8.33 2jovA9 LYS 17 HA -0.13 0.16 0.74 -0.75 4.32 4.34 2jovA9 LYS 17 HB2 -0.18 -0.11 0.04 -0.04 1.87 1.57 2jovA9 LYS 17 HB3 -0.53 0.08 0.01 -0.04 1.79 1.31 2jovA9 LYS 17 HG2 -0.39 0.02 0.02 -0.04 1.46 1.07 2jovA9 LYS 17 HG3 -0.18 -0.00 0.09 -0.04 1.46 1.33 2jovA9 LYS 17 HD2 -0.15 -0.10 -0.04 -0.04 1.69 1.36 2jovA9 LYS 17 HD3 -0.28 0.04 -0.06 -0.04 1.68 1.35 2jovA9 LYS 17 HE2 -0.15 0.03 0.00 -0.04 2.99 2.84 2jovA9 LYS 17 HE3 -0.11 -0.01 0.02 -0.04 2.99 2.85 2jovA9 TYR 18 H -0.00 0.08 -0.04 -0.55 8.29 7.78 2jovA9 TYR 18 HA 0.00 0.14 0.95 -0.75 4.56 4.89 2jovA9 TYR 18 HB2 0.00 -0.01 0.11 -0.04 3.06 3.12 2jovA9 TYR 18 HB3 0.00 0.14 0.04 -0.04 2.98 3.13 2jovA9 TYR 18 HD2 -0.00 -0.00 0.07 -0.04 7.15 7.17 2jovA9 TYR 18 HE2 -0.01 0.01 0.03 -0.04 6.85 6.83 2jovA9 ASN 19 H 0.09 0.18 0.09 -0.55 8.53 8.34 2jovA9 ASN 19 HA 0.05 0.18 0.29 -0.75 4.76 4.53 2jovA9 ASN 19 HB2 0.04 -0.04 0.08 -0.04 2.88 2.92 2jovA9 ASN 19 HB3 0.04 0.02 0.05 -0.04 2.79 2.86 2jovA9 ASN 19 HD21 0.01 -0.03 0.01 -0.04 7.03 6.98 2jovA9 ASN 19 HD22 -0.00 0.00 -0.01 -0.04 7.74 7.69 2jovA9 VAL 20 H 0.10 0.06 -0.17 -0.55 8.24 7.67 2jovA9 VAL 20 HA 0.05 0.29 1.05 -0.75 4.13 4.76 2jovA9 VAL 20 HB 0.03 0.01 -0.09 -0.04 2.12 2.04 2jovA9 VAL 20 HG13 0.05 -0.01 -0.20 -0.04 0.97 0.76 2jovA9 VAL 20 HG23 0.04 -0.03 -0.03 -0.04 0.95 0.89 2jovA9 VAL 21 H 0.03 0.61 0.28 -0.55 8.24 8.61 2jovA9 VAL 21 HA -0.03 0.19 0.89 -0.75 4.13 4.43 2jovA9 VAL 21 HB 0.02 0.04 -0.21 -0.04 2.12 1.93 2jovA9 VAL 21 HG13 0.02 0.00 -0.10 -0.04 0.97 0.85 2jovA9 VAL 21 HG23 -0.03 0.03 0.02 -0.04 0.95 0.93 2jovA9 PRO 22 HA -0.03 0.26 0.89 -0.51 4.44 5.05 2jovA9 PRO 22 HB2 -0.05 0.03 0.03 -0.04 2.28 2.25 2jovA9 PRO 22 HB3 -0.04 0.03 0.10 -0.04 2.02 2.07 2jovA9 PRO 22 HG2 -0.05 -0.07 0.16 -0.04 2.03 2.02 2jovA9 PRO 22 HG3 -0.06 0.06 0.09 -0.04 2.03 2.08 2jovA9 PRO 22 HD2 -0.07 0.07 0.27 -0.04 3.68 3.92 2jovA9 PRO 22 HD3 -0.06 0.18 0.15 -0.04 3.65 3.87 2jovA9 VAL 23 H -0.03 0.70 0.40 -0.55 8.24 8.76 2jovA9 VAL 23 HA -0.00 0.10 1.05 -0.75 4.13 4.52 2jovA9 VAL 23 HB 0.04 0.02 -0.17 -0.04 2.12 1.97 2jovA9 VAL 23 HG13 0.02 0.01 -0.23 -0.04 0.97 0.73 2jovA9 VAL 23 HG23 0.04 -0.00 -0.23 -0.04 0.95 0.71 2jovA9 LYS 24 H 0.01 0.79 0.35 -0.55 8.42 9.02 2jovA9 LYS 24 HA -0.02 0.34 0.89 -0.75 4.32 4.77 2jovA9 LYS 24 HB2 -0.01 -0.01 0.00 -0.04 1.87 1.81 2jovA9 LYS 24 HB3 -0.03 0.01 -0.15 -0.04 1.79 1.59 2jovA9 LYS 24 HG2 -0.01 0.03 -0.04 -0.04 1.46 1.40 2jovA9 LYS 24 HG3 0.00 -0.05 -0.28 -0.04 1.46 1.10 2jovA9 LYS 24 HD2 -0.02 -0.01 -0.10 -0.04 1.69 1.52 2jovA9 LYS 24 HD3 -0.01 -0.03 -0.12 -0.04 1.68 1.48 2jovA9 LYS 24 HE2 -0.00 0.02 -0.20 -0.04 2.99 2.77 2jovA9 LYS 24 HE3 -0.01 0.00 -0.10 -0.04 2.99 2.84 2jovA9 SER 25 H 0.03 0.19 0.08 -0.55 8.46 8.21 2jovA9 SER 25 HA 0.05 0.27 1.14 -0.75 4.49 5.19 2jovA9 SER 25 HB2 0.01 0.05 0.11 -0.04 3.95 4.08 2jovA9 SER 25 HB3 0.05 0.01 0.05 -0.04 3.93 4.00 2jovA9 ASN 26 H 0.03 0.43 0.26 -0.55 8.53 8.70 2jovA9 ASN 26 HA 0.01 0.12 0.54 -0.75 4.76 4.67 2jovA9 ASN 26 HB2 0.01 0.02 0.15 -0.04 2.88 3.03 2jovA9 ASN 26 HB3 0.01 0.00 0.08 -0.04 2.79 2.85 2jovA9 ASN 26 HD21 0.02 0.05 -0.14 -0.04 7.03 6.92 2jovA9 ASN 26 HD22 0.03 -0.04 0.04 -0.04 7.74 7.73 2jovA9 LYS 27 H 0.02 0.01 -0.43 -0.55 8.42 7.47 2jovA9 LYS 27 HA 0.01 0.23 0.65 -0.75 4.32 4.46 2jovA9 LYS 27 HB2 0.03 -0.12 -0.04 -0.04 1.87 1.69 2jovA9 LYS 27 HB3 0.02 0.10 0.01 -0.04 1.79 1.87 2jovA9 LYS 27 HG2 0.02 0.17 -0.08 -0.04 1.46 1.52 2jovA9 LYS 27 HG3 0.02 -0.17 -0.23 -0.04 1.46 1.05 2jovA9 LYS 27 HD2 0.02 0.03 -0.03 -0.04 1.69 1.66 2jovA9 LYS 27 HD3 0.02 0.00 -0.05 -0.04 1.68 1.61 2jovA9 LYS 27 HE2 0.04 -0.05 -0.38 -0.04 2.99 2.56 2jovA9 LYS 27 HE3 0.04 -0.00 -0.18 -0.04 2.99 2.81 2jovA9 PRO 28 HA -0.00 -0.04 0.06 -0.51 4.44 3.95 2jovA9 PRO 28 HB2 0.01 0.01 -0.31 -0.04 2.28 1.94 2jovA9 PRO 28 HB3 0.01 0.03 -0.11 -0.04 2.02 1.90 2jovA9 PRO 28 HG2 0.01 0.03 0.02 -0.04 2.03 2.04 2jovA9 PRO 28 HG3 0.01 0.07 0.01 -0.04 2.03 2.07 2jovA9 PRO 28 HD2 0.01 0.11 0.17 -0.04 3.68 3.93 2jovA9 PRO 28 HD3 0.01 0.16 0.06 -0.04 3.65 3.84 2jovA9 VAL 29 H -0.02 0.58 0.05 -0.55 8.24 8.30 2jovA9 VAL 29 HA -0.09 0.14 0.76 -0.75 4.13 4.18 2jovA9 VAL 29 HB -0.13 0.06 0.15 -0.04 2.12 2.16 2jovA9 VAL 29 HG13 -0.74 0.03 -0.13 -0.04 0.97 0.08 2jovA9 VAL 29 HG23 -0.25 -0.00 0.04 -0.04 0.95 0.69 2jovA9 GLU 30 H 0.00 0.19 0.14 -0.55 8.60 8.39 2jovA9 GLU 30 HA 0.03 0.18 0.64 -0.75 4.29 4.39 2jovA9 GLU 30 HB2 0.04 0.09 0.14 -0.04 2.09 2.32 2jovA9 GLU 30 HB3 0.07 -0.07 0.14 -0.04 1.99 2.09 2jovA9 GLU 30 HG2 0.06 -0.23 -0.06 -0.04 2.34 2.07 2jovA9 GLU 30 HG3 0.03 0.15 -0.01 -0.04 2.34 2.47 2jovA9 ILE 31 H 0.06 0.82 0.40 -0.55 8.25 8.98 2jovA9 ILE 31 HA 0.09 0.05 0.24 -0.75 4.18 3.81 2jovA9 ILE 31 HB 0.02 0.05 0.09 -0.04 1.89 2.01 2jovA9 ILE 31 HG12 -0.15 0.02 0.02 -0.04 1.49 1.34 2jovA9 ILE 31 HG13 -0.15 -0.03 0.04 -0.04 1.21 1.03 2jovA9 ILE 31 HG23 0.06 0.06 0.01 -0.04 0.93 1.01 2jovA9 ILE 31 HD13 -0.19 -0.01 0.04 -0.04 0.88 0.69 2jovA9 SER 32 H 0.10 0.14 -0.41 -0.55 8.46 7.75 2jovA9 SER 32 HA 0.20 0.11 0.47 -0.75 4.49 4.52 2jovA9 SER 32 HB2 0.08 0.03 0.01 -0.04 3.95 4.03 2jovA9 SER 32 HB3 0.09 0.05 0.09 -0.04 3.93 4.11 2jovA9 LYS 33 H 0.16 0.59 -0.39 -0.55 8.42 8.22 2jovA9 LYS 33 HA 0.10 0.18 0.80 -0.75 4.32 4.64 2jovA9 LYS 33 HB2 0.24 0.19 0.07 -0.04 1.87 2.33 2jovA9 LYS 33 HB3 0.37 -0.08 0.13 -0.04 1.79 2.17 2jovA9 LYS 33 HG2 0.08 0.04 -0.05 -0.04 1.46 1.49 2jovA9 LYS 33 HG3 0.11 -0.05 -0.12 -0.04 1.46 1.36 2jovA9 LYS 33 HD2 0.19 -0.04 0.04 -0.04 1.69 1.84 2jovA9 LYS 33 HD3 0.21 -0.01 0.02 -0.04 1.68 1.85 2jovA9 LYS 33 HE2 0.06 0.05 0.01 -0.04 2.99 3.07 2jovA9 LYS 33 HE3 0.04 0.01 -0.00 -0.04 2.99 3.00 2jovA9 TRP 34 H 0.40 0.45 -0.27 -0.55 7.97 8.00 2jovA9 TRP 34 HA -0.43 0.03 0.21 -0.75 4.62 3.67 2jovA9 TRP 34 HB2 0.18 -0.00 0.07 -0.04 3.23 3.43 2jovA9 TRP 34 HB3 0.02 0.09 0.15 -0.04 3.23 3.45 2jovA9 TRP 34 HD1 0.03 0.24 0.12 -0.04 7.22 7.57 2jovA9 TRP 34 HE1 0.03 0.01 -0.00 -0.04 10.20 10.20 2jovA9 TRP 34 HE3 0.34 -0.02 -0.06 -0.04 7.59 7.81 2jovA9 TRP 34 HZ2 0.04 0.01 -0.02 -0.04 7.44 7.42 2jovA9 TRP 34 HZ3 0.09 0.02 -0.03 -0.04 7.13 7.17 2jovA9 TRP 34 HH2 0.05 0.01 -0.02 -0.04 7.19 7.19 2jovA9 ILE 35 H -0.43 0.17 -0.40 -0.55 8.25 7.03 2jovA9 ILE 35 HA -0.98 0.13 0.41 -0.75 4.18 2.98 2jovA9 ILE 35 HB -0.89 0.03 0.04 -0.04 1.89 1.02 2jovA9 ILE 35 HG12 -0.28 -0.00 -0.09 -0.04 1.49 1.08 2jovA9 ILE 35 HG13 -0.50 0.01 0.05 -0.04 1.21 0.72 2jovA9 ILE 35 HG23 -0.17 0.03 -0.07 -0.04 0.93 0.68 2jovA9 ILE 35 HD13 -0.15 0.01 -0.02 -0.04 0.88 0.69 2jovA9 ASP 36 H -0.15 0.19 -0.27 -0.55 8.40 7.62 2jovA9 ASP 36 HA -0.15 0.12 0.51 -0.75 4.63 4.36 2jovA9 ASP 36 HB2 -0.10 0.01 0.11 -0.04 2.71 2.69 2jovA9 ASP 36 HB3 -0.16 0.06 0.10 -0.04 2.70 2.65 2jovA9 PHE 37 H 0.03 0.58 -0.02 -0.55 8.34 8.37 2jovA9 PHE 37 HA -0.16 0.02 0.36 -0.75 4.62 4.08 2jovA9 PHE 37 HB2 -0.68 0.08 0.05 -0.04 3.15 2.56 2jovA9 PHE 37 HB3 -0.48 0.01 -0.11 -0.04 3.06 2.44 2jovA9 PHE 37 HD2 -0.16 0.18 -0.08 -0.04 7.28 7.18 2jovA9 PHE 37 HE2 -0.05 -0.01 -0.07 -0.04 7.38 7.20 2jovA9 PHE 37 HZ -0.04 0.01 -0.06 -0.04 7.32 7.18 2jovA9 SER 38 H -0.11 0.40 -0.31 -0.55 8.46 7.90 2jovA9 SER 38 HA 0.17 0.04 0.33 -0.75 4.49 4.27 2jovA9 SER 38 HB2 0.02 0.00 -0.01 -0.04 3.95 3.93 2jovA9 SER 38 HB3 0.32 -0.00 0.07 -0.04 3.93 4.27 2jovA9 ASN 39 H -0.12 0.32 -0.36 -0.55 8.53 7.82 2jovA9 ASN 39 HA -0.07 0.05 0.44 -0.75 4.76 4.42 2jovA9 ASN 39 HB2 -0.13 0.11 0.25 -0.04 2.88 3.07 2jovA9 ASN 39 HB3 -0.09 -0.03 -0.03 -0.04 2.79 2.60 2jovA9 ASN 39 HD21 -0.18 0.64 0.18 -0.04 7.03 7.63 2jovA9 ASN 39 HD22 -0.13 -0.09 0.02 -0.04 7.74 7.50 2jovA9 VAL 40 H -0.10 0.52 -0.20 -0.55 8.24 7.91 2jovA9 VAL 40 HA -0.10 0.04 0.44 -0.75 4.13 3.77 2jovA9 VAL 40 HB -0.11 0.13 0.15 -0.04 2.12 2.25 2jovA9 VAL 40 HG13 -0.09 -0.03 -0.06 -0.04 0.97 0.75 2jovA9 VAL 40 HG23 -0.18 0.08 0.04 -0.04 0.95 0.85 2jovA9 LEU 41 H -0.02 0.52 -0.14 -0.55 8.37 8.18 2jovA9 LEU 41 HA -0.04 0.03 0.41 -0.75 4.35 3.99 2jovA9 LEU 41 HB2 0.07 0.11 0.09 -0.04 1.64 1.87 2jovA9 LEU 41 HB3 0.04 -0.03 0.06 -0.04 1.64 1.67 2jovA9 LEU 41 HG 0.12 0.22 0.02 -0.04 1.64 1.96 2jovA9 LEU 41 HD13 0.29 -0.03 -0.18 -0.04 0.93 0.97 2jovA9 LEU 41 HD23 0.07 -0.02 -0.05 -0.04 0.89 0.85 2jovA9 SER 42 H -0.07 0.30 -0.57 -0.55 8.46 7.58 2jovA9 SER 42 HA -0.09 0.06 0.60 -0.75 4.49 4.31 2jovA9 SER 42 HB2 -0.05 0.13 0.11 -0.04 3.95 4.10 2jovA9 SER 42 HB3 -0.01 -0.08 0.12 -0.04 3.93 3.92 2jovA9 ARG 43 H -0.18 0.28 -0.42 -0.55 8.46 7.59 2jovA9 ARG 43 HA -0.26 0.14 0.85 -0.75 4.34 4.30 2jovA9 ARG 43 HB2 -0.11 0.10 0.17 -0.04 1.90 2.01 2jovA9 ARG 43 HB3 -0.09 -0.09 0.06 -0.04 1.80 1.64 2jovA9 ARG 43 HG2 -0.07 0.09 -0.10 -0.04 1.67 1.55 2jovA9 ARG 43 HG3 -0.05 -0.08 -0.01 -0.04 1.67 1.49 2jovA9 ARG 43 HD2 0.01 0.10 0.01 -0.04 3.22 3.30 2jovA9 ARG 43 HD3 -0.00 -0.06 -0.01 -0.04 3.22 3.11 2jovA9 LEU 44 H -0.25 0.26 -0.02 -0.55 8.37 7.82 2jovA9 LEU 44 HA -0.13 0.03 0.51 -0.75 4.35 4.01 2jovA9 LEU 44 HB2 -0.09 0.00 0.05 -0.04 1.64 1.57 2jovA9 LEU 44 HB3 -0.10 -0.00 0.20 -0.04 1.64 1.70 2jovA9 LEU 44 HG -0.03 -0.01 -0.20 -0.04 1.64 1.36 2jovA9 LEU 44 HD13 -0.03 0.00 -0.05 -0.04 0.93 0.82 2jovA9 LEU 44 HD23 -0.01 0.00 -0.12 -0.04 0.89 0.72 2jovA9 TYR 45 H -0.06 0.26 0.17 -0.55 8.29 8.12 2jovA9 TYR 45 HA 0.01 0.30 0.89 -0.75 4.56 5.00 2jovA9 TYR 45 HB2 0.01 -0.05 0.21 -0.04 3.06 3.19 2jovA9 TYR 45 HB3 0.01 -0.03 0.05 -0.04 2.98 2.97 2jovA9 TYR 45 HD2 0.01 0.04 -0.00 -0.04 7.15 7.16 2jovA9 TYR 45 HE2 0.00 -0.07 0.01 -0.04 6.85 6.76 2jovA9 VAL 46 H 0.06 0.43 0.14 -0.55 8.24 8.32 2jovA9 VAL 46 HA 0.06 0.15 0.71 -0.75 4.13 4.30 2jovA9 VAL 46 HB 0.03 -0.04 0.14 -0.04 2.12 2.21 2jovA9 VAL 46 HG13 0.03 -0.01 -0.19 -0.04 0.97 0.76 2jovA9 VAL 46 HG23 0.02 0.02 -0.16 -0.04 0.95 0.79 2jovA9 GLY 47 H 0.04 0.23 0.22 -0.55 8.43 8.37 2jovA9 GLY 47 HA2 0.03 -0.02 0.27 -0.51 4.01 3.79 2jovA9 GLY 47 HA3 0.04 0.07 0.71 -0.51 4.01 4.32 2jovA9 VAL 48 H 0.03 0.18 0.06 -0.55 8.24 7.97 2jovA9 VAL 48 HA 0.02 0.09 0.37 -0.75 4.13 3.86 2jovA9 VAL 48 HB 0.02 0.23 0.08 -0.04 2.12 2.41 2jovA9 VAL 48 HG13 0.02 -0.03 -0.24 -0.04 0.97 0.67 2jovA9 VAL 48 HG23 0.02 0.01 0.03 -0.04 0.95 0.96 2jovA9 PRO 49 HA 0.04 0.11 0.61 -0.51 4.44 4.69 2jovA9 PRO 49 HB2 0.02 -0.06 0.19 -0.04 2.28 2.39 2jovA9 PRO 49 HB3 0.02 0.11 0.17 -0.04 2.02 2.29 2jovA9 PRO 49 HG2 0.01 -0.03 0.12 -0.04 2.03 2.09 2jovA9 PRO 49 HG3 0.02 0.08 0.10 -0.04 2.03 2.19 2jovA9 PRO 49 HD2 0.02 0.04 0.22 -0.04 3.68 3.92 2jovA9 PRO 49 HD3 0.02 0.19 0.04 -0.04 3.65 3.86 2jovA9 THR 50 H 0.03 0.09 0.44 -0.55 8.28 8.30 2jovA9 THR 50 HA 0.01 0.21 0.88 -0.75 4.39 4.73 2jovA9 THR 50 HB 0.01 -0.10 -0.01 -0.04 4.32 4.18 2jovA9 THR 50 HG23 0.02 0.02 -0.20 -0.04 1.22 1.02 2jovA9 LYS 51 H 0.01 0.23 -0.00 -0.55 8.42 8.10 2jovA9 LYS 51 HA 0.00 0.10 0.90 -0.75 4.32 4.57 2jovA9 LYS 51 HB2 0.00 0.04 0.14 -0.04 1.87 2.02 2jovA9 LYS 51 HB3 0.00 0.01 0.11 -0.04 1.79 1.87 2jovA9 LYS 51 HG2 0.01 0.02 -0.18 -0.04 1.46 1.26 2jovA9 LYS 51 HG3 0.01 -0.06 -0.41 -0.04 1.46 0.96 2jovA9 LYS 51 HD2 0.01 0.01 -0.03 -0.04 1.69 1.63 2jovA9 LYS 51 HD3 0.00 -0.01 -0.03 -0.04 1.68 1.60 2jovA9 LYS 51 HE2 0.01 -0.01 -0.09 -0.04 2.99 2.85 2jovA9 LYS 51 HE3 0.01 0.04 -0.11 -0.04 2.99 2.89 2jovA9 SER 52 H 0.00 0.13 -0.41 -0.55 8.46 7.64 2jovA9 SER 52 HA -0.00 -0.01 0.16 -0.75 4.49 3.89 2jovA9 SER 52 HB2 -0.01 0.03 -0.24 -0.04 3.95 3.69 2jovA9 SER 52 HB3 -0.00 0.18 -0.05 -0.04 3.93 4.02 2jovA9 GLY 53 H -0.00 0.20 0.23 -0.55 8.43 8.31 2jovA9 GLY 53 HA2 0.01 -0.04 0.22 -0.51 4.01 3.68 2jovA9 GLY 53 HA3 0.00 0.08 0.31 -0.51 4.01 3.89 2jovA9 ASN 54 H 0.01 0.33 -0.24 -0.55 8.53 8.08 2jovA9 ASN 54 HA 0.01 0.17 0.71 -0.75 4.76 4.90 2jovA9 ASN 54 HB2 0.01 0.07 -0.10 -0.04 2.88 2.83 2jovA9 ASN 54 HB3 0.01 0.03 -0.14 -0.04 2.79 2.66 2jovA9 ASN 54 HD21 0.01 -0.02 -0.28 -0.04 7.03 6.70 2jovA9 ASN 54 HD22 0.01 0.01 -0.12 -0.04 7.74 7.59 2jovA9 VAL 55 H 0.02 0.20 0.09 -0.55 8.24 8.00 2jovA9 VAL 55 HA 0.03 0.06 0.34 -0.75 4.13 3.81 2jovA9 VAL 55 HB 0.02 0.03 0.06 -0.04 2.12 2.19 2jovA9 VAL 55 HG13 0.03 -0.03 -0.40 -0.04 0.97 0.53 2jovA9 VAL 55 HG23 0.02 0.02 -0.07 -0.04 0.95 0.88 2jovA9 VAL 56 H 0.03 0.75 0.43 -0.55 8.24 8.90 2jovA9 VAL 56 HA 0.02 0.10 0.59 -0.75 4.13 4.10 2jovA9 VAL 56 HB 0.04 -0.02 0.14 -0.04 2.12 2.25 2jovA9 VAL 56 HG13 0.02 -0.00 -0.12 -0.04 0.97 0.82 2jovA9 VAL 56 HG23 0.03 0.00 -0.01 -0.04 0.95 0.93 2jovA9 CYS 57 H 0.04 0.24 0.17 -0.55 8.50 8.40 2jovA9 CYS 57 HA 0.01 0.22 0.81 -0.75 4.58 4.88 2jovA9 CYS 57 HB2 0.01 0.09 -0.10 -0.04 2.97 2.93 2jovA9 CYS 57 HB3 0.05 -0.09 0.10 -0.04 2.97 2.98 2jovA9 LYS 58 H 0.01 0.27 0.04 -0.55 8.42 8.19 2jovA9 LYS 58 HA 0.03 0.09 0.90 -0.75 4.32 4.59 2jovA9 LYS 58 HB2 0.02 0.02 -0.09 -0.04 1.87 1.78 2jovA9 LYS 58 HB3 0.01 0.04 0.03 -0.04 1.79 1.84 2jovA9 LYS 58 HG2 0.01 0.03 -0.22 -0.04 1.46 1.24 2jovA9 LYS 58 HG3 0.02 -0.03 -0.02 -0.04 1.46 1.39 2jovA9 LYS 58 HD2 0.01 0.00 -0.05 -0.04 1.69 1.62 2jovA9 LYS 58 HD3 0.01 0.01 -0.06 -0.04 1.68 1.60 2jovA9 LYS 58 HE2 0.01 0.01 -0.03 -0.04 2.99 2.94 2jovA9 LYS 58 HE3 0.01 0.01 -0.05 -0.04 2.99 2.92 2jovA9 ASN 59 H 0.03 0.27 -0.18 -0.55 8.53 8.11 2jovA9 ASN 59 HA 0.03 -0.13 0.13 -0.75 4.76 4.04 2jovA9 ASN 59 HB2 0.01 0.01 -0.25 -0.04 2.88 2.61 2jovA9 ASN 59 HB3 -0.00 0.17 0.09 -0.04 2.79 3.00 2jovA9 ASN 59 HD21 0.01 0.03 -0.02 -0.04 7.03 7.01 2jovA9 ASN 59 HD22 0.01 0.09 -0.06 -0.04 7.74 7.74 2jovA9 ILE 60 H 0.03 0.36 -0.30 -0.55 8.25 7.79 2jovA9 ILE 60 HA -0.06 0.08 0.28 -0.75 4.18 3.72 2jovA9 ILE 60 HB -0.01 0.03 -0.09 -0.04 1.89 1.78 2jovA9 ILE 60 HG12 -0.45 -0.01 -0.26 -0.04 1.49 0.73 2jovA9 ILE 60 HG13 -0.17 0.00 0.00 -0.04 1.21 1.00 2jovA9 ILE 60 HG23 0.18 0.09 -0.04 -0.04 0.93 1.12 2jovA9 ILE 60 HD13 -0.09 0.01 -0.05 -0.04 0.88 0.71 2jovA9 MET 61 H -0.14 0.21 0.18 -0.55 8.47 8.17 2jovA9 MET 61 HA -0.15 0.08 0.34 -0.75 4.52 4.03 2jovA9 MET 61 HB2 -0.35 0.13 -0.15 -0.04 2.15 1.75 2jovA9 MET 61 HB3 -0.21 0.03 0.19 -0.04 2.03 2.00 2jovA9 MET 61 HG2 -0.32 0.05 -0.00 -0.04 2.63 2.32 2jovA9 MET 61 HG3 -0.60 -0.06 -0.21 -0.04 2.56 1.66 2jovA9 MET 61 HE3 -0.15 0.01 0.03 -0.04 2.10 1.95 2jovA9 ASN 62 H -0.05 0.38 -0.47 -0.55 8.53 7.85 2jovA9 ASN 62 HA -0.02 0.09 0.28 -0.75 4.76 4.36 2jovA9 ASN 62 HB2 -0.03 0.24 -0.06 -0.04 2.88 2.99 2jovA9 ASN 62 HB3 -0.01 -0.01 0.12 -0.04 2.79 2.85 2jovA9 ASN 62 HD21 -0.01 0.01 0.03 -0.04 7.03 7.02 2jovA9 ASN 62 HD22 -0.02 -0.00 -0.01 -0.04 7.74 7.67 2jovA9 THR 63 H 0.00 0.26 -0.84 -0.55 8.28 7.15 2jovA9 THR 63 HA 0.03 0.16 0.46 -0.75 4.39 4.29 2jovA9 THR 63 HB 0.07 0.06 0.04 -0.04 4.32 4.45 2jovA9 THR 63 HG23 0.20 -0.02 -0.07 -0.04 1.22 1.29 2jovA9 GLY 64 H 0.03 0.09 -0.55 -0.55 8.43 7.45 2jovA9 GLY 64 HA2 0.03 -0.04 0.20 -0.51 4.01 3.69 2jovA9 GLY 64 HA3 0.03 0.20 0.36 -0.51 4.01 4.09 2jovA9 VAL 65 H 0.10 0.06 -0.51 -0.55 8.24 7.35 2jovA9 VAL 65 HA 0.06 0.09 0.50 -0.75 4.13 4.03 2jovA9 VAL 65 HB 0.27 -0.01 -0.00 -0.04 2.12 2.34 2jovA9 VAL 65 HG13 0.09 -0.03 -0.26 -0.04 0.97 0.72 2jovA9 VAL 65 HG23 0.06 0.02 -0.14 -0.04 0.95 0.85 2jovA9 ASP 66 H 0.05 0.18 0.21 -0.55 8.40 8.29 2jovA9 ASP 66 HA 0.06 0.26 1.10 -0.75 4.63 5.30 2jovA9 ASP 66 HB2 0.03 -0.04 0.11 -0.04 2.71 2.77 2jovA9 ASP 66 HB3 0.03 0.03 -0.00 -0.04 2.70 2.72 2jovA9 ILE 67 H 0.08 0.69 0.26 -0.55 8.25 8.73 2jovA9 ILE 67 HA 0.09 0.24 0.93 -0.75 4.18 4.69 2jovA9 ILE 67 HB 0.09 -0.14 0.24 -0.04 1.89 2.05 2jovA9 ILE 67 HG12 0.18 0.01 -0.07 -0.04 1.49 1.57 2jovA9 ILE 67 HG13 0.22 0.01 -0.06 -0.04 1.21 1.35 2jovA9 ILE 67 HG23 0.12 0.02 -0.18 -0.04 0.93 0.85 2jovA9 ILE 67 HD13 0.21 0.01 -0.18 -0.04 0.88 0.87 2jovA9 ILE 68 H 0.04 0.75 0.38 -0.55 8.25 8.87 2jovA9 ILE 68 HA 0.03 0.31 0.90 -0.75 4.18 4.66 2jovA9 ILE 68 HB 0.01 -0.03 -0.34 -0.04 1.89 1.49 2jovA9 ILE 68 HG12 0.02 0.04 -0.02 -0.04 1.49 1.50 2jovA9 ILE 68 HG13 0.01 -0.08 -0.12 -0.04 1.21 0.99 2jovA9 ILE 68 HG23 0.02 -0.00 -0.44 -0.04 0.93 0.48 2jovA9 ILE 68 HD13 0.01 0.00 -0.13 -0.04 0.88 0.72 2jovA9 CYS 69 H 0.02 0.65 0.30 -0.55 8.50 8.92 2jovA9 CYS 69 HA 0.00 0.14 0.92 -0.75 4.58 4.89 2jovA9 CYS 69 HB2 0.01 0.04 0.05 -0.04 2.97 3.03 2jovA9 CYS 69 HB3 0.01 0.01 0.14 -0.04 2.97 3.09 2jovA9 THR 70 H -0.01 0.44 0.31 -0.55 8.28 8.47 2jovA9 THR 70 HA -0.01 -0.13 0.94 -0.75 4.39 4.44 2jovA9 THR 70 HB -0.01 0.01 -0.06 -0.04 4.32 4.22 2jovA9 THR 70 HG23 -0.03 0.04 -0.08 -0.04 1.22 1.11 2jovA9 LYS 71 H -0.03 0.09 0.10 -0.55 8.42 8.03 2jovA9 LYS 71 HA -0.05 0.16 0.83 -0.75 4.32 4.50 2jovA9 LYS 71 HB2 -0.07 0.00 0.11 -0.04 1.87 1.87 2jovA9 LYS 71 HB3 -0.07 -0.01 0.13 -0.04 1.79 1.81 2jovA9 LYS 71 HG2 -0.15 0.17 -0.19 -0.04 1.46 1.25 2jovA9 LYS 71 HG3 -0.13 -0.03 0.09 -0.04 1.46 1.35 2jovA9 LYS 71 HD2 -0.16 -0.03 0.06 -0.04 1.69 1.52 2jovA9 LYS 71 HD3 -0.19 -0.00 0.05 -0.04 1.68 1.50 2jovA9 LYS 71 HE2 -0.56 -0.00 0.04 -0.04 2.99 2.43 2jovA9 LYS 71 HE3 -0.69 0.08 0.02 -0.04 2.99 2.35 2jovA9 ASN 72 H -0.05 0.14 0.18 -0.55 8.53 8.25 2jovA9 ASN 72 HA -0.00 0.19 0.72 -0.75 4.76 4.91 2jovA9 ASN 72 HB2 -0.01 -0.03 0.16 -0.04 2.88 2.96 2jovA9 ASN 72 HB3 0.01 0.06 0.03 -0.04 2.79 2.85 2jovA9 ASN 72 HD21 -0.00 0.08 -0.08 -0.04 7.03 6.99 2jovA9 ASN 72 HD22 0.00 0.01 -0.01 -0.04 7.74 7.71 2jovA9 LEU 73 H 0.03 0.59 0.35 -0.55 8.37 8.79 2jovA9 LEU 73 HA 0.17 0.19 0.93 -0.75 4.35 4.88 2jovA9 LEU 73 HB2 0.06 -0.19 0.31 -0.04 1.64 1.77 2jovA9 LEU 73 HB3 0.12 0.01 0.07 -0.04 1.64 1.79 2jovA9 LEU 73 HG 0.03 0.08 -0.12 -0.04 1.64 1.59 2jovA9 LEU 73 HD13 0.05 0.02 -0.08 -0.04 0.93 0.88 2jovA9 LEU 73 HD23 0.08 0.02 -0.13 -0.04 0.89 0.81 2jovA9 PRO 74 HA 0.04 0.14 0.66 -0.51 4.44 4.76 2jovA9 PRO 74 HB2 0.02 0.09 0.08 -0.04 2.28 2.43 2jovA9 PRO 74 HB3 0.04 0.03 0.05 -0.04 2.02 2.10 2jovA9 PRO 74 HG2 0.12 -0.02 -0.04 -0.04 2.03 2.05 2jovA9 PRO 74 HG3 0.13 0.05 0.02 -0.04 2.03 2.19 2jovA9 PRO 74 HD2 0.44 0.01 0.25 -0.04 3.68 4.34 2jovA9 PRO 74 HD3 0.16 0.42 0.10 -0.04 3.65 4.28 2jovA9 LYS 75 H 0.00 0.18 0.20 -0.55 8.42 8.24 2jovA9 LYS 75 HA -0.04 0.09 0.91 -0.75 4.32 4.53 2jovA9 LYS 75 HB2 -0.01 0.00 0.05 -0.04 1.87 1.87 2jovA9 LYS 75 HB3 -0.02 0.03 0.05 -0.04 1.79 1.80 2jovA9 LYS 75 HG2 -0.01 0.04 -0.11 -0.04 1.46 1.35 2jovA9 LYS 75 HG3 0.01 -0.04 -0.18 -0.04 1.46 1.21 2jovA9 LYS 75 HD2 0.00 0.06 0.02 -0.04 1.69 1.73 2jovA9 LYS 75 HD3 -0.00 -0.03 -0.01 -0.04 1.68 1.59 2jovA9 LYS 75 HE2 -0.00 0.07 -0.18 -0.04 2.99 2.84 2jovA9 LYS 75 HE3 -0.00 -0.03 -0.02 -0.04 2.99 2.90 2jovA9 ASP 76 H -0.05 0.12 0.05 -0.55 8.40 7.98 2jovA9 ASP 76 HA -0.04 0.21 0.86 -0.75 4.63 4.91 2jovA9 ASP 76 HB2 -0.08 0.05 0.01 -0.04 2.71 2.64 2jovA9 ASP 76 HB3 -0.06 0.07 0.09 -0.04 2.70 2.76 2jovA9 SER 77 H -0.04 0.16 0.16 -0.55 8.46 8.19 2jovA9 SER 77 HA -0.04 0.04 0.31 -0.75 4.49 4.03 2jovA9 SER 77 HB2 -0.03 0.26 0.08 -0.04 3.95 4.22 2jovA9 SER 77 HB3 -0.04 -0.00 0.18 -0.04 3.93 4.03 2jovA9 LEU 78 H -0.03 -0.01 -0.31 -0.55 8.37 7.47 2jovA9 LEU 78 HA -0.04 0.20 0.74 -0.75 4.35 4.49 2jovA9 LEU 78 HB2 -0.01 -0.05 0.06 -0.04 1.64 1.60 2jovA9 LEU 78 HB3 -0.00 0.00 -0.01 -0.04 1.64 1.59 2jovA9 LEU 78 HG -0.02 0.07 -0.23 -0.04 1.64 1.42 2jovA9 LEU 78 HD13 -0.02 0.00 -0.00 -0.04 0.93 0.86 2jovA9 LEU 78 HD23 -0.01 0.02 -0.09 -0.04 0.89 0.76 2jovA9 GLU 79 H -0.06 0.22 0.08 -0.55 8.60 8.29 2jovA9 GLU 79 HA -0.20 0.14 0.29 -0.75 4.29 3.77 2jovA9 GLU 79 HB2 -0.14 -0.01 0.12 -0.04 2.09 2.02 2jovA9 GLU 79 HB3 -0.30 0.04 0.06 -0.04 1.99 1.75 2jovA9 GLU 79 HG2 -0.00 0.02 -0.04 -0.04 2.34 2.28 2jovA9 GLU 79 HG3 0.09 0.03 0.04 -0.04 2.34 2.46 2jovA9 HIS 80 H 0.02 0.35 -0.76 -0.55 8.41 7.48 2jovA9 HIS 80 HA -0.10 0.13 0.53 -0.75 4.63 4.44 2jovA9 HIS 80 HB2 -0.03 -0.03 -0.01 -0.04 3.26 3.15 2jovA9 HIS 80 HB3 -0.02 0.01 -0.01 -0.04 3.20 3.14 2jovA9 HIS 80 HD2 0.01 0.00 0.01 -0.04 6.97 6.94 2jovA9 HIS 80 HE1 0.02 0.00 -0.01 -0.04 7.75 7.72 2jovA9 HIS 81 H 0.01 0.16 -0.08 -0.55 8.41 7.95 2jovA9 HIS 81 HA -0.10 0.20 0.86 -0.75 4.63 4.84 2jovA9 HIS 81 HB2 0.01 0.03 0.00 -0.04 3.26 3.27 2jovA9 HIS 81 HB3 -0.03 -0.02 0.14 -0.04 3.20 3.25 2jovA9 HIS 81 HD2 -0.00 -0.02 -0.04 -0.04 6.97 6.86 2jovA9 HIS 81 HE1 0.14 0.04 -0.10 -0.04 7.75 7.79 2jovA9 HIS 82 H -0.09 0.28 -0.01 -0.55 8.41 8.04 2jovA9 HIS 82 HA -0.09 -0.03 0.74 -0.75 4.63 4.50 2jovA9 HIS 82 HB2 -0.07 0.04 0.16 -0.04 3.26 3.35 2jovA9 HIS 82 HB3 -0.05 0.05 -0.01 -0.04 3.20 3.15 2jovA9 HIS 82 HD2 -0.06 0.01 -0.01 -0.04 6.97 6.86 2jovA9 HIS 82 HE1 0.05 -0.05 -0.00 -0.04 7.75 7.71 2jovA9 HIS 83 H -0.12 0.17 0.06 -0.55 8.41 7.98 2jovA9 HIS 83 HA -0.11 0.25 0.88 -0.75 4.63 4.89 2jovA9 HIS 83 HB2 -0.29 0.03 -0.02 -0.04 3.26 2.94 2jovA9 HIS 83 HB3 -0.04 -0.12 0.14 -0.04 3.20 3.13 2jovA9 HIS 83 HD2 0.07 -0.02 -0.13 -0.04 6.97 6.85 2jovA9 HIS 83 HE1 0.06 0.00 -0.02 -0.04 7.75 7.75 2jovA9 HIS 84 H 0.26 0.10 0.07 -0.55 8.41 8.29 2jovA9 HIS 84 HA -0.02 0.27 0.66 -0.75 4.63 4.79 2jovA9 HIS 84 HB2 0.09 0.02 -0.06 -0.04 3.26 3.27 2jovA9 HIS 84 HB3 0.12 -0.02 0.09 -0.04 3.20 3.35 2jovA9 HIS 84 HD2 0.03 -0.02 0.07 -0.04 6.97 7.02 2jovA9 HIS 84 HE1 -0.02 -0.00 0.02 -0.04 7.75 7.70 2jovA9 HIS 85 H 0.13 -0.02 -0.20 -0.55 8.41 7.77 2jovA9 HIS 85 HA -0.04 0.24 0.45 -0.75 4.63 4.53 2jovA9 HIS 85 HB2 0.04 0.06 -0.17 -0.04 3.26 3.15 2jovA9 HIS 85 HB3 0.03 -0.01 0.04 -0.04 3.20 3.22 2jovA9 HIS 85 HD2 0.02 0.01 -0.00 -0.04 6.97 6.96 2jovA9 HIS 85 HE1 0.03 0.00 0.02 -0.04 7.75 7.76