============================================================================= 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 -20.273 -1.414 10.017 -99.200 -91.000 PHE 6 1.000 -9.464 -2.310 -1.445 -99.200 -91.000 TYR 18 0.840 10.408 -6.543 1.872 -99.200 -91.000 TRP 34 1.040 -13.512 -4.924 -2.252 -99.200 -91.000 TRP6 34 1.020 -12.942 -6.442 -3.966 -99.200 -91.000 PHE 37 1.000 -11.704 2.511 -2.490 -99.200 -91.000 TYR 45 0.840 2.196 -1.844 -11.246 -99.200 -91.000 HIS 80 0.900 21.001 10.120 -5.420 -99.200 -91.000 HIS 81 0.900 24.914 9.166 -1.593 -99.200 -91.000 HIS 82 0.900 27.941 3.380 -5.355 -99.200 -91.000 HIS 83 0.900 27.472 5.841 -12.643 -99.200 -91.000 HIS 84 0.900 23.995 12.200 -12.791 -99.200 -91.000 HIS 85 0.900 19.889 6.372 -13.811 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jovA14 MET 1 HA 0.02 -0.08 0.23 -0.75 4.52 3.94 2jovA14 MET 1 HB2 -0.01 -0.01 0.05 -0.04 2.15 2.15 2jovA14 MET 1 HB3 -0.00 -0.02 0.05 -0.04 2.03 2.03 2jovA14 MET 1 HG2 -0.01 -0.02 -0.39 -0.04 2.63 2.17 2jovA14 MET 1 HG3 -0.01 0.01 -0.03 -0.04 2.56 2.49 2jovA14 MET 1 HE3 -0.04 -0.02 -0.04 -0.04 2.10 1.96 2jovA14 HIS 2 H 0.08 0.17 0.13 -0.55 8.41 8.25 2jovA14 HIS 2 HA -0.00 0.16 0.79 -0.75 4.63 4.82 2jovA14 HIS 2 HB2 -0.00 0.04 -0.07 -0.04 3.26 3.19 2jovA14 HIS 2 HB3 -0.00 0.01 0.01 -0.04 3.20 3.17 2jovA14 HIS 2 HD2 0.01 0.27 0.01 -0.04 6.97 7.21 2jovA14 HIS 2 HE1 0.01 -0.01 0.03 -0.04 7.75 7.73 2jovA14 LYS 3 H -0.60 0.12 0.08 -0.55 8.42 7.47 2jovA14 LYS 3 HA -0.04 0.03 0.43 -0.75 4.32 3.99 2jovA14 LYS 3 HB2 -0.17 0.02 -0.14 -0.04 1.87 1.54 2jovA14 LYS 3 HB3 -0.05 -0.02 -0.68 -0.04 1.79 1.00 2jovA14 LYS 3 HG2 -0.09 -0.10 -0.13 -0.04 1.46 1.10 2jovA14 LYS 3 HG3 -0.21 0.02 -0.03 -0.04 1.46 1.21 2jovA14 LYS 3 HD2 -0.09 0.10 -0.09 -0.04 1.69 1.57 2jovA14 LYS 3 HD3 -0.06 -0.11 -0.13 -0.04 1.68 1.34 2jovA14 LYS 3 HE2 -0.07 -0.07 -0.01 -0.04 2.99 2.81 2jovA14 LYS 3 HE3 -0.09 0.04 -0.01 -0.04 2.99 2.89 2jovA14 ASP 4 H 0.05 0.74 0.31 -0.55 8.40 8.95 2jovA14 ASP 4 HA 0.10 0.18 0.87 -0.75 4.63 5.03 2jovA14 ASP 4 HB2 0.05 0.06 -0.03 -0.04 2.71 2.75 2jovA14 ASP 4 HB3 0.10 -0.02 0.09 -0.04 2.70 2.82 2jovA14 ILE 5 H 0.10 0.20 0.13 -0.55 8.25 8.12 2jovA14 ILE 5 HA 0.13 0.05 0.60 -0.75 4.18 4.21 2jovA14 ILE 5 HB 0.07 -0.02 0.17 -0.04 1.89 2.06 2jovA14 ILE 5 HG12 0.08 -0.06 0.02 -0.04 1.49 1.49 2jovA14 ILE 5 HG13 0.06 0.03 -0.01 -0.04 1.21 1.25 2jovA14 ILE 5 HG23 0.06 0.07 -0.12 -0.04 0.93 0.91 2jovA14 ILE 5 HD13 0.08 0.07 -0.29 -0.04 0.88 0.69 2jovA14 PHE 6 H 0.28 0.16 0.32 -0.55 8.34 8.55 2jovA14 PHE 6 HA 0.18 0.07 0.49 -0.75 4.62 4.61 2jovA14 PHE 6 HB2 0.11 0.01 0.10 -0.04 3.15 3.33 2jovA14 PHE 6 HB3 0.17 -0.05 0.16 -0.04 3.06 3.30 2jovA14 PHE 6 HD2 -0.01 -0.03 -0.13 -0.04 7.28 7.07 2jovA14 PHE 6 HE2 -0.74 0.02 -0.15 -0.04 7.38 6.46 2jovA14 PHE 6 HZ -0.33 0.03 -0.27 -0.04 7.32 6.71 2jovA14 THR 7 H -0.29 0.25 0.28 -0.55 8.28 7.97 2jovA14 THR 7 HA -0.27 0.22 0.89 -0.75 4.39 4.48 2jovA14 THR 7 HB -0.05 -0.04 -0.09 -0.04 4.32 4.09 2jovA14 THR 7 HG23 -0.05 0.01 0.00 -0.04 1.22 1.14 2jovA14 SER 8 H -0.23 0.74 0.39 -0.55 8.46 8.81 2jovA14 SER 8 HA -0.16 0.10 0.55 -0.75 4.49 4.23 2jovA14 SER 8 HB2 -0.26 -0.03 -0.13 -0.04 3.95 3.50 2jovA14 SER 8 HB3 -0.15 0.02 0.08 -0.04 3.93 3.84 2jovA14 VAL 9 H -0.08 0.21 0.14 -0.55 8.24 7.96 2jovA14 VAL 9 HA -0.07 0.19 1.00 -0.75 4.13 4.49 2jovA14 VAL 9 HB -0.04 0.01 -0.11 -0.04 2.12 1.94 2jovA14 VAL 9 HG13 -0.05 -0.01 -0.13 -0.04 0.97 0.74 2jovA14 VAL 9 HG23 -0.03 0.01 0.08 -0.04 0.95 0.96 2jovA14 VAL 10 H -0.08 0.53 0.26 -0.55 8.24 8.40 2jovA14 VAL 10 HA -0.12 0.22 0.95 -0.75 4.13 4.42 2jovA14 VAL 10 HB -0.11 -0.06 0.01 -0.04 2.12 1.92 2jovA14 VAL 10 HG13 -0.09 0.02 -0.05 -0.04 0.97 0.81 2jovA14 VAL 10 HG23 -0.25 0.07 0.13 -0.04 0.95 0.86 2jovA14 ARG 11 H -0.22 0.20 0.18 -0.55 8.46 8.07 2jovA14 ARG 11 HA -0.03 0.25 0.79 -0.75 4.34 4.59 2jovA14 ARG 11 HB2 -0.03 -0.05 0.15 -0.04 1.90 1.93 2jovA14 ARG 11 HB3 -0.15 -0.03 0.18 -0.04 1.80 1.76 2jovA14 ARG 11 HG2 0.14 -0.04 -0.20 -0.04 1.67 1.52 2jovA14 ARG 11 HG3 0.05 0.35 0.14 -0.04 1.67 2.16 2jovA14 ARG 11 HD2 0.10 -0.02 0.01 -0.04 3.22 3.26 2jovA14 ARG 11 HD3 0.07 -0.04 0.04 -0.04 3.22 3.25 2jovA14 VAL 12 H 0.00 0.15 -0.32 -0.55 8.24 7.52 2jovA14 VAL 12 HA 0.00 0.12 0.59 -0.75 4.13 4.08 2jovA14 VAL 12 HB -0.02 -0.07 -0.22 -0.04 2.12 1.77 2jovA14 VAL 12 HG13 0.06 -0.02 -0.47 -0.04 0.97 0.49 2jovA14 VAL 12 HG23 0.01 0.06 -0.15 -0.04 0.95 0.82 2jovA14 ARG 13 H 0.04 0.72 0.22 -0.55 8.46 8.89 2jovA14 ARG 13 HA 0.05 0.23 0.81 -0.75 4.34 4.69 2jovA14 ARG 13 HB2 0.12 0.03 -0.24 -0.04 1.90 1.77 2jovA14 ARG 13 HB3 0.05 -0.06 -0.15 -0.04 1.80 1.59 2jovA14 ARG 13 HG2 0.02 -0.20 0.12 -0.04 1.67 1.57 2jovA14 ARG 13 HG3 0.05 0.08 0.01 -0.04 1.67 1.77 2jovA14 ARG 13 HD2 -0.01 -0.00 -0.02 -0.04 3.22 3.15 2jovA14 ARG 13 HD3 0.04 0.04 -0.08 -0.04 3.22 3.17 2jovA14 GLY 14 H 0.02 0.10 0.13 -0.55 8.43 8.13 2jovA14 GLY 14 HA2 -0.01 -0.01 0.35 -0.51 4.01 3.82 2jovA14 GLY 14 HA3 0.00 0.33 0.67 -0.51 4.01 4.51 2jovA14 SER 15 H -0.02 0.16 0.13 -0.55 8.46 8.20 2jovA14 SER 15 HA -0.00 0.12 0.66 -0.75 4.49 4.51 2jovA14 SER 15 HB2 -0.02 -0.05 0.18 -0.04 3.95 4.02 2jovA14 SER 15 HB3 -0.00 0.36 0.20 -0.04 3.93 4.44 2jovA14 LYS 16 H 0.01 0.43 0.28 -0.55 8.42 8.58 2jovA14 LYS 16 HA 0.03 0.11 0.56 -0.75 4.32 4.27 2jovA14 LYS 16 HB2 0.15 -0.27 0.11 -0.04 1.87 1.82 2jovA14 LYS 16 HB3 0.07 0.12 -0.11 -0.04 1.79 1.83 2jovA14 LYS 16 HG2 0.08 -0.01 -0.34 -0.04 1.46 1.15 2jovA14 LYS 16 HG3 0.04 -0.04 -0.81 -0.04 1.46 0.61 2jovA14 LYS 16 HD2 0.03 0.03 -0.22 -0.04 1.69 1.50 2jovA14 LYS 16 HD3 0.08 -0.35 -0.23 -0.04 1.68 1.13 2jovA14 LYS 16 HE2 0.07 -0.06 -0.47 -0.04 2.99 2.50 2jovA14 LYS 16 HE3 0.04 -0.18 -0.76 -0.04 2.99 2.06 2jovA14 LYS 17 H 0.03 0.17 0.13 -0.55 8.42 8.20 2jovA14 LYS 17 HA -0.08 0.24 0.91 -0.75 4.32 4.64 2jovA14 LYS 17 HB2 -0.10 -0.00 -0.08 -0.04 1.87 1.64 2jovA14 LYS 17 HB3 -0.35 0.00 0.07 -0.04 1.79 1.48 2jovA14 LYS 17 HG2 -0.20 -0.02 0.17 -0.04 1.46 1.37 2jovA14 LYS 17 HG3 -0.10 0.03 0.09 -0.04 1.46 1.45 2jovA14 LYS 17 HD2 -0.08 0.00 -0.01 -0.04 1.69 1.57 2jovA14 LYS 17 HD3 -0.16 -0.01 0.02 -0.04 1.68 1.50 2jovA14 LYS 17 HE2 -0.09 -0.01 0.03 -0.04 2.99 2.88 2jovA14 LYS 17 HE3 -0.06 0.01 0.02 -0.04 2.99 2.92 2jovA14 TYR 18 H 0.09 0.09 -0.03 -0.55 8.29 7.89 2jovA14 TYR 18 HA -0.00 0.21 0.95 -0.75 4.56 4.97 2jovA14 TYR 18 HB2 -0.00 0.01 0.00 -0.04 3.06 3.02 2jovA14 TYR 18 HB3 -0.01 -0.03 0.16 -0.04 2.98 3.06 2jovA14 TYR 18 HD2 -0.00 -0.06 0.03 -0.04 7.15 7.08 2jovA14 TYR 18 HE2 -0.00 0.01 0.04 -0.04 6.85 6.85 2jovA14 ASN 19 H 0.16 0.10 0.20 -0.55 8.53 8.44 2jovA14 ASN 19 HA 0.06 0.40 0.89 -0.75 4.76 5.36 2jovA14 ASN 19 HB2 0.05 -0.04 0.04 -0.04 2.88 2.89 2jovA14 ASN 19 HB3 0.04 -0.01 0.12 -0.04 2.79 2.90 2jovA14 ASN 19 HD21 0.03 -0.03 0.00 -0.04 7.03 6.99 2jovA14 ASN 19 HD22 0.02 -0.00 -0.02 -0.04 7.74 7.69 2jovA14 VAL 20 H 0.10 0.10 0.18 -0.55 8.24 8.07 2jovA14 VAL 20 HA -0.01 0.28 0.91 -0.75 4.13 4.55 2jovA14 VAL 20 HB -0.02 -0.02 -0.11 -0.04 2.12 1.93 2jovA14 VAL 20 HG13 0.00 0.01 -0.30 -0.04 0.97 0.64 2jovA14 VAL 20 HG23 0.03 -0.03 -0.06 -0.04 0.95 0.85 2jovA14 VAL 21 H -0.05 0.73 0.26 -0.55 8.24 8.63 2jovA14 VAL 21 HA -0.10 0.16 0.68 -0.75 4.13 4.12 2jovA14 VAL 21 HB -0.08 0.06 -0.11 -0.04 2.12 1.95 2jovA14 VAL 21 HG13 -0.06 0.00 -0.05 -0.04 0.97 0.83 2jovA14 VAL 21 HG23 -0.09 0.00 -0.09 -0.04 0.95 0.74 2jovA14 PRO 22 HA -0.07 0.22 0.71 -0.51 4.44 4.78 2jovA14 PRO 22 HB2 -0.06 -0.08 0.11 -0.04 2.28 2.22 2jovA14 PRO 22 HB3 -0.06 0.07 0.04 -0.04 2.02 2.04 2jovA14 PRO 22 HG2 -0.06 0.04 0.06 -0.04 2.03 2.02 2jovA14 PRO 22 HG3 -0.05 0.06 0.03 -0.04 2.03 2.02 2jovA14 PRO 22 HD2 -0.10 0.05 0.22 -0.04 3.68 3.80 2jovA14 PRO 22 HD3 -0.08 0.17 0.04 -0.04 3.65 3.74 2jovA14 VAL 23 H -0.08 0.75 0.58 -0.55 8.24 8.93 2jovA14 VAL 23 HA -0.04 0.15 1.11 -0.75 4.13 4.59 2jovA14 VAL 23 HB -0.03 -0.03 -0.05 -0.04 2.12 1.97 2jovA14 VAL 23 HG13 -0.05 0.03 -0.11 -0.04 0.97 0.79 2jovA14 VAL 23 HG23 -0.06 0.01 -0.03 -0.04 0.95 0.83 2jovA14 LYS 24 H -0.01 0.72 0.42 -0.55 8.42 8.99 2jovA14 LYS 24 HA -0.02 0.27 0.99 -0.75 4.32 4.80 2jovA14 LYS 24 HB2 0.01 0.02 0.06 -0.04 1.87 1.92 2jovA14 LYS 24 HB3 -0.03 0.01 -0.15 -0.04 1.79 1.58 2jovA14 LYS 24 HG2 -0.01 0.02 -0.03 -0.04 1.46 1.40 2jovA14 LYS 24 HG3 0.01 -0.03 -0.25 -0.04 1.46 1.15 2jovA14 LYS 24 HD2 -0.01 -0.01 -0.11 -0.04 1.69 1.52 2jovA14 LYS 24 HD3 -0.01 -0.04 -0.10 -0.04 1.68 1.50 2jovA14 LYS 24 HE2 0.01 0.02 -0.14 -0.04 2.99 2.84 2jovA14 LYS 24 HE3 0.01 0.03 -0.09 -0.04 2.99 2.91 2jovA14 SER 25 H 0.09 0.36 0.20 -0.55 8.46 8.57 2jovA14 SER 25 HA 0.09 0.18 0.99 -0.75 4.49 5.01 2jovA14 SER 25 HB2 0.19 -0.05 0.24 -0.04 3.95 4.29 2jovA14 SER 25 HB3 0.19 -0.04 0.12 -0.04 3.93 4.16 2jovA14 ASN 26 H 0.05 0.38 0.27 -0.55 8.53 8.69 2jovA14 ASN 26 HA 0.04 0.13 0.57 -0.75 4.76 4.75 2jovA14 ASN 26 HB2 0.02 0.02 0.14 -0.04 2.88 3.02 2jovA14 ASN 26 HB3 0.02 0.01 0.11 -0.04 2.79 2.89 2jovA14 ASN 26 HD21 0.02 0.33 0.25 -0.04 7.03 7.59 2jovA14 ASN 26 HD22 0.02 -0.13 0.16 -0.04 7.74 7.76 2jovA14 LYS 27 H 0.08 -0.01 -0.26 -0.55 8.42 7.67 2jovA14 LYS 27 HA 0.05 0.27 0.87 -0.75 4.32 4.76 2jovA14 LYS 27 HB2 0.07 -0.14 -0.00 -0.04 1.87 1.75 2jovA14 LYS 27 HB3 0.05 0.12 0.00 -0.04 1.79 1.91 2jovA14 LYS 27 HG2 0.03 0.10 -0.07 -0.04 1.46 1.49 2jovA14 LYS 27 HG3 0.04 -0.14 -0.31 -0.04 1.46 1.01 2jovA14 LYS 27 HD2 0.04 -0.14 -0.22 -0.04 1.69 1.32 2jovA14 LYS 27 HD3 0.03 0.05 -0.10 -0.04 1.68 1.62 2jovA14 LYS 27 HE2 0.02 0.03 -0.03 -0.04 2.99 2.97 2jovA14 LYS 27 HE3 0.02 -0.06 -0.01 -0.04 2.99 2.89 2jovA14 PRO 28 HA 0.08 0.02 0.13 -0.51 4.44 4.16 2jovA14 PRO 28 HB2 -0.02 -0.05 -0.24 -0.04 2.28 1.93 2jovA14 PRO 28 HB3 0.07 0.08 -0.12 -0.04 2.02 2.01 2jovA14 PRO 28 HG2 -0.00 0.00 0.07 -0.04 2.03 2.06 2jovA14 PRO 28 HG3 0.05 0.07 0.04 -0.04 2.03 2.15 2jovA14 PRO 28 HD2 0.04 0.08 0.19 -0.04 3.68 3.95 2jovA14 PRO 28 HD3 0.05 0.20 0.12 -0.04 3.65 3.99 2jovA14 VAL 29 H 0.09 0.64 0.16 -0.55 8.24 8.58 2jovA14 VAL 29 HA -0.04 0.13 0.80 -0.75 4.13 4.27 2jovA14 VAL 29 HB 0.08 0.06 0.16 -0.04 2.12 2.38 2jovA14 VAL 29 HG13 -0.62 0.03 -0.06 -0.04 0.97 0.28 2jovA14 VAL 29 HG23 0.20 0.00 0.07 -0.04 0.95 1.18 2jovA14 GLU 30 H -0.09 0.18 0.21 -0.55 8.60 8.36 2jovA14 GLU 30 HA -0.04 0.18 0.81 -0.75 4.29 4.48 2jovA14 GLU 30 HB2 -0.05 -0.02 0.09 -0.04 2.09 2.08 2jovA14 GLU 30 HB3 -0.06 0.13 0.09 -0.04 1.99 2.12 2jovA14 GLU 30 HG2 -0.09 -0.01 0.23 -0.04 2.34 2.43 2jovA14 GLU 30 HG3 -0.07 -0.19 0.05 -0.04 2.34 2.09 2jovA14 ILE 31 H -0.03 0.28 0.17 -0.55 8.25 8.12 2jovA14 ILE 31 HA 0.09 0.08 0.27 -0.75 4.18 3.87 2jovA14 ILE 31 HB -0.16 0.04 0.17 -0.04 1.89 1.90 2jovA14 ILE 31 HG12 -0.05 -0.05 0.12 -0.04 1.49 1.47 2jovA14 ILE 31 HG13 -0.06 0.02 -0.11 -0.04 1.21 1.03 2jovA14 ILE 31 HG23 -0.19 0.03 0.06 -0.04 0.93 0.80 2jovA14 ILE 31 HD13 -0.09 0.03 0.02 -0.04 0.88 0.80 2jovA14 SER 32 H -0.03 0.03 -0.63 -0.55 8.46 7.27 2jovA14 SER 32 HA 0.00 0.22 0.76 -0.75 4.49 4.72 2jovA14 SER 32 HB2 -0.02 0.07 0.02 -0.04 3.95 3.98 2jovA14 SER 32 HB3 -0.02 0.06 0.05 -0.04 3.93 3.98 2jovA14 LYS 33 H -0.10 0.31 -0.00 -0.55 8.42 8.08 2jovA14 LYS 33 HA -0.09 0.17 0.69 -0.75 4.32 4.33 2jovA14 LYS 33 HB2 -0.40 0.07 0.11 -0.04 1.87 1.61 2jovA14 LYS 33 HB3 -0.34 -0.01 0.11 -0.04 1.79 1.51 2jovA14 LYS 33 HG2 -0.04 0.07 0.00 -0.04 1.46 1.45 2jovA14 LYS 33 HG3 -0.08 -0.09 -0.03 -0.04 1.46 1.22 2jovA14 LYS 33 HD2 -0.10 -0.08 0.09 -0.04 1.69 1.57 2jovA14 LYS 33 HD3 -0.02 0.02 0.04 -0.04 1.68 1.68 2jovA14 LYS 33 HE2 -0.00 0.08 0.04 -0.04 2.99 3.07 2jovA14 LYS 33 HE3 -0.03 -0.03 0.02 -0.04 2.99 2.91 2jovA14 TRP 34 H 0.02 0.11 -0.40 -0.55 7.97 7.15 2jovA14 TRP 34 HA -0.54 0.06 0.27 -0.75 4.62 3.66 2jovA14 TRP 34 HB2 -0.13 -0.04 0.03 -0.04 3.23 3.04 2jovA14 TRP 34 HB3 -0.08 0.15 0.02 -0.04 3.23 3.28 2jovA14 TRP 34 HD1 0.16 0.00 -0.07 -0.04 7.22 7.27 2jovA14 TRP 34 HE1 0.25 0.03 -0.01 -0.04 10.20 10.43 2jovA14 TRP 34 HE3 0.02 0.00 -0.31 -0.04 7.59 7.26 2jovA14 TRP 34 HZ2 0.09 0.04 -0.00 -0.04 7.44 7.53 2jovA14 TRP 34 HZ3 0.05 0.02 -0.06 -0.04 7.13 7.10 2jovA14 TRP 34 HH2 0.07 0.03 -0.02 -0.04 7.19 7.23 2jovA14 ILE 35 H 0.18 0.21 -0.39 -0.55 8.25 7.70 2jovA14 ILE 35 HA 0.16 0.10 0.34 -0.75 4.18 4.03 2jovA14 ILE 35 HB 0.08 0.04 0.02 -0.04 1.89 1.99 2jovA14 ILE 35 HG12 0.31 0.01 0.00 -0.04 1.49 1.78 2jovA14 ILE 35 HG13 0.23 0.00 0.03 -0.04 1.21 1.43 2jovA14 ILE 35 HG23 0.09 0.01 -0.07 -0.04 0.93 0.92 2jovA14 ILE 35 HD13 0.08 0.02 0.03 -0.04 0.88 0.97 2jovA14 ASP 36 H -0.01 0.14 -0.30 -0.55 8.40 7.68 2jovA14 ASP 36 HA 0.01 0.08 0.39 -0.75 4.63 4.36 2jovA14 ASP 36 HB2 0.06 0.12 0.14 -0.04 2.71 2.99 2jovA14 ASP 36 HB3 0.10 -0.01 -0.04 -0.04 2.70 2.71 2jovA14 PHE 37 H 0.01 0.52 -0.20 -0.55 8.34 8.11 2jovA14 PHE 37 HA -0.28 0.00 0.33 -0.75 4.62 3.92 2jovA14 PHE 37 HB2 -1.18 0.14 0.09 -0.04 3.15 2.16 2jovA14 PHE 37 HB3 -1.27 -0.02 -0.07 -0.04 3.06 1.66 2jovA14 PHE 37 HD2 -0.57 -0.06 -0.08 -0.04 7.28 6.53 2jovA14 PHE 37 HE2 -0.11 -0.01 -0.06 -0.04 7.38 7.17 2jovA14 PHE 37 HZ -0.08 -0.04 -0.03 -0.04 7.32 7.13 2jovA14 SER 38 H -0.32 0.44 -0.30 -0.55 8.46 7.74 2jovA14 SER 38 HA -0.09 0.02 0.40 -0.75 4.49 4.06 2jovA14 SER 38 HB2 -0.16 0.15 0.13 -0.04 3.95 4.04 2jovA14 SER 38 HB3 -0.17 -0.02 0.03 -0.04 3.93 3.73 2jovA14 ASN 39 H -0.06 0.45 -0.25 -0.55 8.53 8.13 2jovA14 ASN 39 HA -0.01 0.05 0.41 -0.75 4.76 4.45 2jovA14 ASN 39 HB2 -0.01 0.15 0.18 -0.04 2.88 3.16 2jovA14 ASN 39 HB3 -0.00 -0.03 -0.00 -0.04 2.79 2.71 2jovA14 ASN 39 HD21 0.01 -0.06 -0.04 -0.04 7.03 6.90 2jovA14 ASN 39 HD22 0.02 -0.05 -0.10 -0.04 7.74 7.57 2jovA14 VAL 40 H -0.06 0.45 -0.24 -0.55 8.24 7.84 2jovA14 VAL 40 HA -0.04 0.06 0.42 -0.75 4.13 3.82 2jovA14 VAL 40 HB -0.15 0.12 0.12 -0.04 2.12 2.17 2jovA14 VAL 40 HG13 -0.11 -0.03 -0.08 -0.04 0.97 0.72 2jovA14 VAL 40 HG23 -0.10 0.08 -0.03 -0.04 0.95 0.86 2jovA14 LEU 41 H -0.05 0.55 -0.14 -0.55 8.37 8.19 2jovA14 LEU 41 HA -0.07 0.02 0.48 -0.75 4.35 4.03 2jovA14 LEU 41 HB2 -0.02 0.11 0.08 -0.04 1.64 1.78 2jovA14 LEU 41 HB3 -0.06 -0.02 0.05 -0.04 1.64 1.56 2jovA14 LEU 41 HG 0.06 0.20 -0.00 -0.04 1.64 1.85 2jovA14 LEU 41 HD13 0.12 -0.02 -0.15 -0.04 0.93 0.83 2jovA14 LEU 41 HD23 -0.03 -0.03 -0.07 -0.04 0.89 0.72 2jovA14 SER 42 H -0.03 0.30 -0.58 -0.55 8.46 7.60 2jovA14 SER 42 HA -0.02 0.08 0.62 -0.75 4.49 4.42 2jovA14 SER 42 HB2 -0.00 0.01 0.09 -0.04 3.95 4.00 2jovA14 SER 42 HB3 0.01 0.14 0.10 -0.04 3.93 4.13 2jovA14 ARG 43 H -0.01 0.14 -0.71 -0.55 8.46 7.33 2jovA14 ARG 43 HA 0.13 0.14 0.83 -0.75 4.34 4.68 2jovA14 ARG 43 HB2 0.03 0.02 -0.05 -0.04 1.90 1.86 2jovA14 ARG 43 HB3 0.01 0.09 0.14 -0.04 1.80 1.99 2jovA14 ARG 43 HG2 0.01 -0.06 -0.01 -0.04 1.67 1.57 2jovA14 ARG 43 HG3 0.03 -0.04 -0.15 -0.04 1.67 1.47 2jovA14 ARG 43 HD2 0.02 -0.06 0.03 -0.04 3.22 3.17 2jovA14 ARG 43 HD3 0.07 0.02 0.15 -0.04 3.22 3.41 2jovA14 LEU 44 H -0.02 0.32 0.17 -0.55 8.37 8.29 2jovA14 LEU 44 HA 0.04 0.02 0.46 -0.75 4.35 4.11 2jovA14 LEU 44 HB2 -0.04 0.01 0.03 -0.04 1.64 1.59 2jovA14 LEU 44 HB3 -0.08 -0.02 0.16 -0.04 1.64 1.66 2jovA14 LEU 44 HG -0.05 -0.03 -0.33 -0.04 1.64 1.18 2jovA14 LEU 44 HD13 -0.02 0.00 -0.11 -0.04 0.93 0.77 2jovA14 LEU 44 HD23 -0.06 -0.03 -0.12 -0.04 0.89 0.65 2jovA14 TYR 45 H 0.18 0.23 0.18 -0.55 8.29 8.33 2jovA14 TYR 45 HA -0.01 0.25 0.85 -0.75 4.56 4.89 2jovA14 TYR 45 HB2 -0.01 -0.01 0.13 -0.04 3.06 3.12 2jovA14 TYR 45 HB3 -0.01 -0.04 -0.05 -0.04 2.98 2.84 2jovA14 TYR 45 HD2 -0.01 0.07 -0.29 -0.04 7.15 6.88 2jovA14 TYR 45 HE2 -0.00 0.02 -0.14 -0.04 6.85 6.69 2jovA14 VAL 46 H -0.02 0.29 -0.01 -0.55 8.24 7.95 2jovA14 VAL 46 HA 0.02 0.11 0.64 -0.75 4.13 4.15 2jovA14 VAL 46 HB -0.01 -0.02 -0.00 -0.04 2.12 2.04 2jovA14 VAL 46 HG13 -0.03 0.01 -0.11 -0.04 0.97 0.80 2jovA14 VAL 46 HG23 -0.04 0.01 -0.00 -0.04 0.95 0.88 2jovA14 GLY 47 H 0.01 0.22 0.11 -0.55 8.43 8.23 2jovA14 GLY 47 HA2 0.02 0.35 0.52 -0.51 4.01 4.39 2jovA14 GLY 47 HA3 0.01 -0.02 0.15 -0.51 4.01 3.64 2jovA14 VAL 48 H -0.00 0.05 -0.42 -0.55 8.24 7.32 2jovA14 VAL 48 HA -0.01 0.24 0.89 -0.75 4.13 4.48 2jovA14 VAL 48 HB -0.02 -0.04 0.08 -0.04 2.12 2.10 2jovA14 VAL 48 HG13 -0.02 0.01 -0.19 -0.04 0.97 0.72 2jovA14 VAL 48 HG23 -0.02 -0.01 -0.11 -0.04 0.95 0.77 2jovA14 PRO 49 HA -0.00 0.05 0.49 -0.51 4.44 4.46 2jovA14 PRO 49 HB2 0.02 -0.02 -0.07 -0.04 2.28 2.17 2jovA14 PRO 49 HB3 0.04 -0.01 -0.25 -0.04 2.02 1.76 2jovA14 PRO 49 HG2 0.01 0.09 0.01 -0.04 2.03 2.10 2jovA14 PRO 49 HG3 0.02 0.07 -0.29 -0.04 2.03 1.79 2jovA14 PRO 49 HD2 -0.01 0.04 0.14 -0.04 3.68 3.81 2jovA14 PRO 49 HD3 -0.01 0.36 0.01 -0.04 3.65 3.98 2jovA14 THR 50 H -0.02 0.23 0.22 -0.55 8.28 8.17 2jovA14 THR 50 HA -0.01 0.20 0.90 -0.75 4.39 4.72 2jovA14 THR 50 HB -0.02 0.03 -0.13 -0.04 4.32 4.16 2jovA14 THR 50 HG23 -0.02 -0.00 -0.09 -0.04 1.22 1.07 2jovA14 LYS 51 H -0.01 0.18 0.06 -0.55 8.42 8.09 2jovA14 LYS 51 HA -0.03 -0.08 0.75 -0.75 4.32 4.21 2jovA14 LYS 51 HB2 -0.01 0.02 0.17 -0.04 1.87 2.01 2jovA14 LYS 51 HB3 -0.01 -0.00 0.06 -0.04 1.79 1.80 2jovA14 LYS 51 HG2 -0.00 -0.04 -0.37 -0.04 1.46 1.01 2jovA14 LYS 51 HG3 -0.00 0.09 -0.19 -0.04 1.46 1.31 2jovA14 LYS 51 HD2 0.00 -0.01 -0.05 -0.04 1.69 1.60 2jovA14 LYS 51 HD3 0.01 -0.01 -0.09 -0.04 1.68 1.55 2jovA14 LYS 51 HE2 -0.00 0.00 0.03 -0.04 2.99 2.99 2jovA14 LYS 51 HE3 0.01 -0.01 0.00 -0.04 2.99 2.95 2jovA14 SER 52 H -0.04 0.44 -0.04 -0.55 8.46 8.27 2jovA14 SER 52 HA -0.03 0.07 0.18 -0.75 4.49 3.95 2jovA14 SER 52 HB2 -0.03 -0.05 -0.41 -0.04 3.95 3.42 2jovA14 SER 52 HB3 -0.02 0.19 -0.08 -0.04 3.93 3.98 2jovA14 GLY 53 H -0.02 0.12 0.12 -0.55 8.43 8.11 2jovA14 GLY 53 HA2 -0.01 -0.03 0.23 -0.51 4.01 3.68 2jovA14 GLY 53 HA3 -0.01 0.07 0.22 -0.51 4.01 3.78 2jovA14 ASN 54 H -0.02 0.27 -0.30 -0.55 8.53 7.93 2jovA14 ASN 54 HA -0.02 0.20 0.93 -0.75 4.76 5.13 2jovA14 ASN 54 HB2 -0.02 0.02 -0.11 -0.04 2.88 2.73 2jovA14 ASN 54 HB3 -0.02 0.11 -0.19 -0.04 2.79 2.65 2jovA14 ASN 54 HD21 -0.03 0.15 -0.46 -0.04 7.03 6.65 2jovA14 ASN 54 HD22 -0.04 0.07 -0.06 -0.04 7.74 7.66 2jovA14 VAL 55 H -0.02 0.23 0.08 -0.55 8.24 7.99 2jovA14 VAL 55 HA -0.02 0.20 0.63 -0.75 4.13 4.18 2jovA14 VAL 55 HB -0.02 0.02 0.09 -0.04 2.12 2.18 2jovA14 VAL 55 HG13 -0.02 -0.03 -0.34 -0.04 0.97 0.54 2jovA14 VAL 55 HG23 -0.01 0.02 -0.09 -0.04 0.95 0.83 2jovA14 VAL 56 H -0.03 0.45 0.32 -0.55 8.24 8.43 2jovA14 VAL 56 HA -0.03 0.15 0.68 -0.75 4.13 4.18 2jovA14 VAL 56 HB -0.04 -0.00 -0.04 -0.04 2.12 2.00 2jovA14 VAL 56 HG13 -0.03 0.01 -0.06 -0.04 0.97 0.85 2jovA14 VAL 56 HG23 -0.04 0.01 -0.03 -0.04 0.95 0.85 2jovA14 CYS 57 H -0.05 0.26 0.06 -0.55 8.50 8.22 2jovA14 CYS 57 HA -0.05 0.25 0.81 -0.75 4.58 4.83 2jovA14 CYS 57 HB2 -0.11 -0.09 0.12 -0.04 2.97 2.85 2jovA14 CYS 57 HB3 -0.11 0.02 -0.08 -0.04 2.97 2.77 2jovA14 LYS 58 H -0.04 0.27 -0.10 -0.55 8.42 8.01 2jovA14 LYS 58 HA -0.03 -0.05 0.77 -0.75 4.32 4.26 2jovA14 LYS 58 HB2 -0.02 0.03 -0.00 -0.04 1.87 1.83 2jovA14 LYS 58 HB3 -0.02 0.06 0.06 -0.04 1.79 1.84 2jovA14 LYS 58 HG2 -0.01 0.02 -0.15 -0.04 1.46 1.28 2jovA14 LYS 58 HG3 -0.01 -0.05 0.00 -0.04 1.46 1.36 2jovA14 LYS 58 HD2 -0.01 0.02 -0.03 -0.04 1.69 1.63 2jovA14 LYS 58 HD3 -0.01 0.02 -0.05 -0.04 1.68 1.59 2jovA14 LYS 58 HE2 -0.01 -0.01 -0.02 -0.04 2.99 2.91 2jovA14 LYS 58 HE3 -0.01 0.02 -0.02 -0.04 2.99 2.94 2jovA14 ASN 59 H -0.03 0.12 -0.12 -0.55 8.53 7.95 2jovA14 ASN 59 HA -0.03 -0.08 -0.00 -0.75 4.76 3.90 2jovA14 ASN 59 HB2 -0.01 0.00 -0.11 -0.04 2.88 2.72 2jovA14 ASN 59 HB3 -0.03 0.29 0.21 -0.04 2.79 3.22 2jovA14 ASN 59 HD21 -0.03 0.13 -0.03 -0.04 7.03 7.06 2jovA14 ASN 59 HD22 -0.01 0.01 -0.12 -0.04 7.74 7.57 2jovA14 ILE 60 H -0.14 0.57 0.06 -0.55 8.25 8.19 2jovA14 ILE 60 HA -0.17 0.11 0.42 -0.75 4.18 3.80 2jovA14 ILE 60 HB -0.31 0.05 0.02 -0.04 1.89 1.61 2jovA14 ILE 60 HG12 -0.61 -0.03 -0.34 -0.04 1.49 0.47 2jovA14 ILE 60 HG13 -0.31 0.02 -0.04 -0.04 1.21 0.85 2jovA14 ILE 60 HG23 -0.77 0.05 0.03 -0.04 0.93 0.20 2jovA14 ILE 60 HD13 -0.75 -0.00 -0.05 -0.04 0.88 0.04 2jovA14 MET 61 H -0.12 0.19 0.07 -0.55 8.47 8.07 2jovA14 MET 61 HA -0.04 0.06 0.36 -0.75 4.52 4.13 2jovA14 MET 61 HB2 0.03 0.09 0.09 -0.04 2.15 2.33 2jovA14 MET 61 HB3 0.02 0.05 0.01 -0.04 2.03 2.07 2jovA14 MET 61 HG2 -0.14 -0.07 -0.28 -0.04 2.63 2.09 2jovA14 MET 61 HG3 0.06 -0.04 -0.18 -0.04 2.56 2.36 2jovA14 MET 61 HE3 0.01 0.00 -0.03 -0.04 2.10 2.04 2jovA14 ASN 62 H 0.02 0.34 0.07 -0.55 8.53 8.42 2jovA14 ASN 62 HA -0.00 -0.01 0.18 -0.75 4.76 4.18 2jovA14 ASN 62 HB2 -0.00 0.33 0.22 -0.04 2.88 3.39 2jovA14 ASN 62 HB3 0.01 -0.05 0.03 -0.04 2.79 2.74 2jovA14 ASN 62 HD21 0.01 -0.01 0.02 -0.04 7.03 7.00 2jovA14 ASN 62 HD22 0.00 -0.01 -0.01 -0.04 7.74 7.68 2jovA14 THR 63 H 0.03 0.02 0.07 -0.55 8.28 7.85 2jovA14 THR 63 HA 0.04 0.19 0.42 -0.75 4.39 4.28 2jovA14 THR 63 HB 0.09 0.15 -0.05 -0.04 4.32 4.47 2jovA14 THR 63 HG23 0.26 -0.02 -0.04 -0.04 1.22 1.38 2jovA14 GLY 64 H 0.02 0.03 0.09 -0.55 8.43 8.02 2jovA14 GLY 64 HA2 0.01 0.06 0.33 -0.51 4.01 3.91 2jovA14 GLY 64 HA3 0.02 0.20 0.49 -0.51 4.01 4.21 2jovA14 VAL 65 H 0.07 0.07 -0.73 -0.55 8.24 7.09 2jovA14 VAL 65 HA 0.06 0.06 0.35 -0.75 4.13 3.84 2jovA14 VAL 65 HB 0.17 -0.05 0.07 -0.04 2.12 2.27 2jovA14 VAL 65 HG13 0.17 -0.02 -0.18 -0.04 0.97 0.89 2jovA14 VAL 65 HG23 0.16 0.04 -0.08 -0.04 0.95 1.04 2jovA14 ASP 66 H 0.02 0.19 0.29 -0.55 8.40 8.35 2jovA14 ASP 66 HA -0.03 0.07 1.07 -0.75 4.63 4.98 2jovA14 ASP 66 HB2 0.00 -0.01 0.10 -0.04 2.71 2.76 2jovA14 ASP 66 HB3 -0.01 0.03 0.06 -0.04 2.70 2.74 2jovA14 ILE 67 H -0.05 0.80 0.30 -0.55 8.25 8.74 2jovA14 ILE 67 HA 0.01 0.27 0.82 -0.75 4.18 4.54 2jovA14 ILE 67 HB -0.06 -0.14 0.20 -0.04 1.89 1.85 2jovA14 ILE 67 HG12 -0.16 0.03 -0.01 -0.04 1.49 1.32 2jovA14 ILE 67 HG13 -0.18 -0.00 -0.04 -0.04 1.21 0.95 2jovA14 ILE 67 HG23 -0.00 0.01 -0.16 -0.04 0.93 0.74 2jovA14 ILE 67 HD13 0.02 0.00 -0.20 -0.04 0.88 0.66 2jovA14 ILE 68 H 0.01 0.75 0.42 -0.55 8.25 8.87 2jovA14 ILE 68 HA -0.02 0.29 1.03 -0.75 4.18 4.73 2jovA14 ILE 68 HB -0.01 -0.03 -0.26 -0.04 1.89 1.55 2jovA14 ILE 68 HG12 0.01 0.08 0.02 -0.04 1.49 1.55 2jovA14 ILE 68 HG13 -0.00 -0.07 -0.10 -0.04 1.21 1.00 2jovA14 ILE 68 HG23 -0.01 -0.00 -0.44 -0.04 0.93 0.44 2jovA14 ILE 68 HD13 0.00 0.00 -0.14 -0.04 0.88 0.71 2jovA14 CYS 69 H -0.03 0.65 0.29 -0.55 8.50 8.86 2jovA14 CYS 69 HA -0.04 0.22 1.11 -0.75 4.58 5.11 2jovA14 CYS 69 HB2 -0.04 0.01 0.15 -0.04 2.97 3.05 2jovA14 CYS 69 HB3 -0.05 0.04 0.03 -0.04 2.97 2.94 2jovA14 THR 70 H -0.04 0.56 0.28 -0.55 8.28 8.52 2jovA14 THR 70 HA -0.03 -0.09 0.69 -0.75 4.39 4.20 2jovA14 THR 70 HB -0.02 0.00 -0.04 -0.04 4.32 4.22 2jovA14 THR 70 HG23 -0.03 0.04 -0.08 -0.04 1.22 1.11 2jovA14 LYS 71 H -0.06 0.09 -0.15 -0.55 8.42 7.74 2jovA14 LYS 71 HA -0.08 0.18 0.87 -0.75 4.32 4.54 2jovA14 LYS 71 HB2 -0.10 -0.00 0.11 -0.04 1.87 1.84 2jovA14 LYS 71 HB3 -0.13 -0.01 0.07 -0.04 1.79 1.68 2jovA14 LYS 71 HG2 -0.25 0.08 -0.18 -0.04 1.46 1.07 2jovA14 LYS 71 HG3 -0.15 -0.00 0.08 -0.04 1.46 1.34 2jovA14 LYS 71 HD2 -0.17 -0.05 0.06 -0.04 1.69 1.49 2jovA14 LYS 71 HD3 -0.34 0.05 0.04 -0.04 1.68 1.39 2jovA14 LYS 71 HE2 -0.30 0.00 0.03 -0.04 2.99 2.68 2jovA14 LYS 71 HE3 -0.69 0.04 -0.00 -0.04 2.99 2.30 2jovA14 ASN 72 H -0.09 0.17 0.11 -0.55 8.53 8.17 2jovA14 ASN 72 HA -0.05 0.01 0.86 -0.75 4.76 4.83 2jovA14 ASN 72 HB2 -0.03 -0.01 0.16 -0.04 2.88 2.96 2jovA14 ASN 72 HB3 -0.02 0.03 -0.05 -0.04 2.79 2.72 2jovA14 ASN 72 HD21 -0.01 0.03 -0.13 -0.04 7.03 6.88 2jovA14 ASN 72 HD22 -0.01 -0.00 -0.08 -0.04 7.74 7.61 2jovA14 LEU 73 H -0.05 0.74 0.18 -0.55 8.37 8.69 2jovA14 LEU 73 HA -0.07 0.16 0.71 -0.75 4.35 4.39 2jovA14 LEU 73 HB2 -0.03 -0.06 0.08 -0.04 1.64 1.59 2jovA14 LEU 73 HB3 0.02 -0.00 -0.10 -0.04 1.64 1.51 2jovA14 LEU 73 HG -0.13 0.06 -0.14 -0.04 1.64 1.40 2jovA14 LEU 73 HD13 -0.04 -0.02 -0.03 -0.04 0.93 0.79 2jovA14 LEU 73 HD23 -0.31 0.01 -0.11 -0.04 0.89 0.44 2jovA14 PRO 74 HA 0.04 0.05 0.48 -0.51 4.44 4.50 2jovA14 PRO 74 HB2 0.07 -0.01 0.01 -0.04 2.28 2.31 2jovA14 PRO 74 HB3 0.05 0.03 0.02 -0.04 2.02 2.08 2jovA14 PRO 74 HG2 0.17 0.00 0.06 -0.04 2.03 2.22 2jovA14 PRO 74 HG3 0.09 0.06 -0.01 -0.04 2.03 2.13 2jovA14 PRO 74 HD2 0.36 -0.01 0.18 -0.04 3.68 4.17 2jovA14 PRO 74 HD3 0.12 0.47 0.33 -0.04 3.65 4.53 2jovA14 LYS 75 H 0.02 0.16 0.17 -0.55 8.42 8.22 2jovA14 LYS 75 HA 0.03 0.19 0.65 -0.75 4.32 4.43 2jovA14 LYS 75 HB2 0.00 0.24 0.19 -0.04 1.87 2.26 2jovA14 LYS 75 HB3 0.00 -0.08 0.19 -0.04 1.79 1.87 2jovA14 LYS 75 HG2 -0.01 -0.12 -0.27 -0.04 1.46 1.02 2jovA14 LYS 75 HG3 -0.01 0.09 0.07 -0.04 1.46 1.57 2jovA14 LYS 75 HD2 -0.03 0.06 0.04 -0.04 1.69 1.72 2jovA14 LYS 75 HD3 -0.02 -0.03 0.01 -0.04 1.68 1.59 2jovA14 LYS 75 HE2 -0.06 -0.09 -0.04 -0.04 2.99 2.77 2jovA14 LYS 75 HE3 -0.05 0.01 0.02 -0.04 2.99 2.93 2jovA14 ASP 76 H 0.02 0.63 0.15 -0.55 8.40 8.65 2jovA14 ASP 76 HA 0.03 0.16 0.87 -0.75 4.63 4.93 2jovA14 ASP 76 HB2 0.02 0.05 -0.11 -0.04 2.71 2.63 2jovA14 ASP 76 HB3 0.02 -0.04 0.02 -0.04 2.70 2.66 2jovA14 SER 77 H 0.02 0.26 -0.05 -0.55 8.46 8.16 2jovA14 SER 77 HA 0.00 -0.00 0.47 -0.75 4.49 4.21 2jovA14 SER 77 HB2 0.02 0.04 0.15 -0.04 3.95 4.12 2jovA14 SER 77 HB3 -0.03 -0.04 -0.01 -0.04 3.93 3.80 2jovA14 LEU 78 H 0.04 0.18 0.33 -0.55 8.37 8.37 2jovA14 LEU 78 HA 0.16 0.25 0.92 -0.75 4.35 4.92 2jovA14 LEU 78 HB2 0.04 0.00 0.10 -0.04 1.64 1.74 2jovA14 LEU 78 HB3 0.06 0.00 0.08 -0.04 1.64 1.75 2jovA14 LEU 78 HG 0.04 0.12 -0.27 -0.04 1.64 1.49 2jovA14 LEU 78 HD13 0.02 0.00 -0.02 -0.04 0.93 0.89 2jovA14 LEU 78 HD23 0.08 0.03 -0.14 -0.04 0.89 0.82 2jovA14 GLU 79 H 0.05 0.01 0.12 -0.55 8.60 8.23 2jovA14 GLU 79 HA 0.10 0.19 0.43 -0.75 4.29 4.26 2jovA14 GLU 79 HB2 -0.00 0.01 0.12 -0.04 2.09 2.18 2jovA14 GLU 79 HB3 -0.04 -0.01 0.17 -0.04 1.99 2.07 2jovA14 GLU 79 HG2 -0.08 -0.05 0.14 -0.04 2.34 2.31 2jovA14 GLU 79 HG3 0.06 0.05 0.04 -0.04 2.34 2.45 2jovA14 HIS 80 H 0.19 0.46 -0.75 -0.55 8.41 7.77 2jovA14 HIS 80 HA -0.02 0.08 0.62 -0.75 4.63 4.56 2jovA14 HIS 80 HB2 -0.09 -0.05 -0.38 -0.04 3.26 2.70 2jovA14 HIS 80 HB3 -0.26 0.07 -0.16 -0.04 3.20 2.81 2jovA14 HIS 80 HD2 -0.05 0.09 0.12 -0.04 6.97 7.08 2jovA14 HIS 80 HE1 -0.07 0.03 0.01 -0.04 7.75 7.68 2jovA14 HIS 81 H -0.47 0.15 0.04 -0.55 8.41 7.58 2jovA14 HIS 81 HA -0.14 0.05 0.36 -0.75 4.63 4.14 2jovA14 HIS 81 HB2 -0.12 0.27 -0.04 -0.04 3.26 3.33 2jovA14 HIS 81 HB3 -0.16 0.05 0.01 -0.04 3.20 3.05 2jovA14 HIS 81 HD2 -0.06 -0.01 0.03 -0.04 6.97 6.89 2jovA14 HIS 81 HE1 0.03 0.01 -0.02 -0.04 7.75 7.73 2jovA14 HIS 82 H 0.11 0.65 -0.14 -0.55 8.41 8.49 2jovA14 HIS 82 HA 0.09 0.05 0.22 -0.75 4.63 4.24 2jovA14 HIS 82 HB2 0.18 -0.07 0.09 -0.04 3.26 3.42 2jovA14 HIS 82 HB3 0.15 0.03 -0.01 -0.04 3.20 3.33 2jovA14 HIS 82 HD2 0.10 0.25 0.21 -0.04 6.97 7.49 2jovA14 HIS 82 HE1 0.04 -0.03 0.04 -0.04 7.75 7.76 2jovA14 HIS 83 H 0.20 -0.01 -0.13 -0.55 8.41 7.94 2jovA14 HIS 83 HA 0.08 0.23 0.85 -0.75 4.63 5.04 2jovA14 HIS 83 HB2 0.06 0.00 0.15 -0.04 3.26 3.43 2jovA14 HIS 83 HB3 0.08 -0.02 -0.20 -0.04 3.20 3.01 2jovA14 HIS 83 HD2 0.08 -0.11 -0.09 -0.04 6.97 6.80 2jovA14 HIS 83 HE1 -0.03 -0.04 -0.01 -0.04 7.75 7.61 2jovA14 HIS 84 H -0.03 -0.10 -0.28 -0.55 8.41 7.45 2jovA14 HIS 84 HA -0.15 -0.12 0.28 -0.75 4.63 3.89 2jovA14 HIS 84 HB2 -0.09 -0.04 -0.03 -0.04 3.26 3.06 2jovA14 HIS 84 HB3 -0.09 0.36 0.03 -0.04 3.20 3.46 2jovA14 HIS 84 HD2 -0.07 0.07 -0.09 -0.04 6.97 6.84 2jovA14 HIS 84 HE1 0.01 -0.02 -0.01 -0.04 7.75 7.69 2jovA14 HIS 85 H -0.39 0.06 0.02 -0.55 8.41 7.55 2jovA14 HIS 85 HA -0.40 0.28 0.69 -0.75 4.63 4.45 2jovA14 HIS 85 HB2 -0.15 0.07 -0.01 -0.04 3.26 3.14 2jovA14 HIS 85 HB3 -0.17 -0.00 0.11 -0.04 3.20 3.09 2jovA14 HIS 85 HD2 -0.03 -0.00 0.00 -0.04 6.97 6.89 2jovA14 HIS 85 HE1 -0.03 -0.00 0.02 -0.04 7.75 7.69