============================================================================= 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 -21.285 -6.041 6.198 -99.200 -91.000 PHE 6 1.000 -9.130 -2.264 -1.506 -99.200 -91.000 TYR 18 0.840 9.874 -8.122 1.578 -99.200 -91.000 TRP 34 1.040 -13.762 -4.152 0.044 -99.200 -91.000 TRP6 34 1.020 -12.236 -5.639 1.055 -99.200 -91.000 PHE 37 1.000 -11.431 2.478 -2.570 -99.200 -91.000 TYR 45 0.840 2.687 -1.749 -11.567 -99.200 -91.000 HIS 80 0.900 29.941 0.402 3.422 -99.200 -91.000 HIS 81 0.900 29.073 6.603 7.581 -99.200 -91.000 HIS 82 0.900 34.889 1.710 4.026 -99.200 -91.000 HIS 83 0.900 37.032 10.307 8.478 -99.200 -91.000 HIS 84 0.900 39.312 1.920 12.066 -99.200 -91.000 HIS 85 0.900 42.524 5.847 7.473 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jovA17 MET 1 HA 0.05 -0.05 0.15 -0.75 4.52 3.92 2jovA17 MET 1 HB2 0.02 0.01 -0.04 -0.04 2.15 2.10 2jovA17 MET 1 HB3 0.04 -0.09 -0.02 -0.04 2.03 1.92 2jovA17 MET 1 HG2 0.03 -0.01 0.02 -0.04 2.63 2.63 2jovA17 MET 1 HG3 0.02 0.02 0.02 -0.04 2.56 2.58 2jovA17 MET 1 HE3 0.03 -0.01 -0.04 -0.04 2.10 2.04 2jovA17 HIS 2 H 0.10 0.11 -0.06 -0.55 8.41 8.02 2jovA17 HIS 2 HA 0.01 0.22 0.78 -0.75 4.63 4.88 2jovA17 HIS 2 HB2 -0.01 0.09 -0.14 -0.04 3.26 3.17 2jovA17 HIS 2 HB3 -0.00 -0.07 0.18 -0.04 3.20 3.26 2jovA17 HIS 2 HD2 -0.04 -0.13 0.01 -0.04 6.97 6.77 2jovA17 HIS 2 HE1 -0.04 0.01 -0.01 -0.04 7.75 7.67 2jovA17 LYS 3 H -0.06 0.31 -0.04 -0.55 8.42 8.08 2jovA17 LYS 3 HA 0.04 0.07 0.84 -0.75 4.32 4.52 2jovA17 LYS 3 HB2 0.02 0.02 -0.10 -0.04 1.87 1.76 2jovA17 LYS 3 HB3 0.04 0.04 -0.50 -0.04 1.79 1.33 2jovA17 LYS 3 HG2 0.06 -0.04 -0.17 -0.04 1.46 1.28 2jovA17 LYS 3 HG3 0.05 -0.11 -0.37 -0.04 1.46 0.98 2jovA17 LYS 3 HD2 0.03 0.06 -0.14 -0.04 1.69 1.59 2jovA17 LYS 3 HD3 0.04 0.00 -0.24 -0.04 1.68 1.44 2jovA17 LYS 3 HE2 0.05 -0.07 -0.05 -0.04 2.99 2.88 2jovA17 LYS 3 HE3 0.04 0.00 -0.07 -0.04 2.99 2.92 2jovA17 ASP 4 H 0.15 0.42 0.21 -0.55 8.40 8.63 2jovA17 ASP 4 HA 0.04 0.21 0.79 -0.75 4.63 4.91 2jovA17 ASP 4 HB2 -0.03 -0.03 -0.06 -0.04 2.71 2.55 2jovA17 ASP 4 HB3 0.44 0.00 -0.11 -0.04 2.70 2.99 2jovA17 ILE 5 H 0.11 0.19 0.12 -0.55 8.25 8.13 2jovA17 ILE 5 HA -0.01 0.04 0.55 -0.75 4.18 4.00 2jovA17 ILE 5 HB 0.02 -0.00 0.15 -0.04 1.89 2.02 2jovA17 ILE 5 HG12 0.02 -0.05 0.03 -0.04 1.49 1.45 2jovA17 ILE 5 HG13 -0.00 0.06 -0.01 -0.04 1.21 1.21 2jovA17 ILE 5 HG23 -0.07 0.05 -0.13 -0.04 0.93 0.74 2jovA17 ILE 5 HD13 -0.01 0.07 -0.29 -0.04 0.88 0.61 2jovA17 PHE 6 H -0.19 0.15 0.18 -0.55 8.34 7.93 2jovA17 PHE 6 HA -1.92 0.07 0.47 -0.75 4.62 2.48 2jovA17 PHE 6 HB2 -1.29 0.01 0.04 -0.04 3.15 1.87 2jovA17 PHE 6 HB3 -0.75 -0.04 0.10 -0.04 3.06 2.33 2jovA17 PHE 6 HD2 -1.27 -0.03 -0.12 -0.04 7.28 5.83 2jovA17 PHE 6 HE2 -0.09 0.05 -0.12 -0.04 7.38 7.18 2jovA17 PHE 6 HZ -0.05 0.03 -0.24 -0.04 7.32 7.01 2jovA17 THR 7 H -0.84 0.24 0.27 -0.55 8.28 7.40 2jovA17 THR 7 HA -0.43 0.29 1.14 -0.75 4.39 4.63 2jovA17 THR 7 HB -0.17 0.05 0.05 -0.04 4.32 4.20 2jovA17 THR 7 HG23 -0.11 0.00 -0.08 -0.04 1.22 0.99 2jovA17 SER 8 H -0.43 0.63 0.23 -0.55 8.46 8.34 2jovA17 SER 8 HA -0.29 0.19 0.82 -0.75 4.49 4.45 2jovA17 SER 8 HB2 -1.15 -0.01 -0.30 -0.04 3.95 2.45 2jovA17 SER 8 HB3 -0.34 -0.00 -0.12 -0.04 3.93 3.44 2jovA17 VAL 9 H -0.10 0.24 0.14 -0.55 8.24 7.98 2jovA17 VAL 9 HA -0.08 0.13 0.98 -0.75 4.13 4.40 2jovA17 VAL 9 HB -0.05 -0.00 0.03 -0.04 2.12 2.06 2jovA17 VAL 9 HG13 -0.05 0.01 -0.32 -0.04 0.97 0.57 2jovA17 VAL 9 HG23 -0.07 -0.01 -0.21 -0.04 0.95 0.62 2jovA17 VAL 10 H -0.06 0.64 0.29 -0.55 8.24 8.56 2jovA17 VAL 10 HA -0.09 0.25 0.99 -0.75 4.13 4.52 2jovA17 VAL 10 HB -0.04 -0.09 -0.02 -0.04 2.12 1.93 2jovA17 VAL 10 HG13 -0.04 0.02 -0.08 -0.04 0.97 0.83 2jovA17 VAL 10 HG23 -0.10 0.07 0.08 -0.04 0.95 0.96 2jovA17 ARG 11 H -0.25 0.31 0.24 -0.55 8.46 8.21 2jovA17 ARG 11 HA -0.05 0.17 0.90 -0.75 4.34 4.60 2jovA17 ARG 11 HB2 -0.63 0.04 0.17 -0.04 1.90 1.44 2jovA17 ARG 11 HB3 0.00 0.07 0.10 -0.04 1.80 1.93 2jovA17 ARG 11 HG2 -0.06 -0.03 -0.07 -0.04 1.67 1.47 2jovA17 ARG 11 HG3 -0.21 -0.01 0.06 -0.04 1.67 1.48 2jovA17 ARG 11 HD2 -0.10 0.05 0.02 -0.04 3.22 3.15 2jovA17 ARG 11 HD3 0.07 -0.02 0.00 -0.04 3.22 3.23 2jovA17 VAL 12 H 0.03 0.86 0.20 -0.55 8.24 8.79 2jovA17 VAL 12 HA 0.04 0.06 0.75 -0.75 4.13 4.23 2jovA17 VAL 12 HB 0.05 0.08 -0.25 -0.04 2.12 1.96 2jovA17 VAL 12 HG13 0.03 0.05 -0.27 -0.04 0.97 0.74 2jovA17 VAL 12 HG23 0.01 -0.02 -0.34 -0.04 0.95 0.56 2jovA17 ARG 13 H 0.08 0.68 0.29 -0.55 8.46 8.96 2jovA17 ARG 13 HA 0.06 0.20 0.87 -0.75 4.34 4.72 2jovA17 ARG 13 HB2 0.07 0.08 0.05 -0.04 1.90 2.06 2jovA17 ARG 13 HB3 0.04 -0.13 0.17 -0.04 1.80 1.84 2jovA17 ARG 13 HG2 0.09 0.02 -0.06 -0.04 1.67 1.68 2jovA17 ARG 13 HG3 0.19 0.02 -0.13 -0.04 1.67 1.72 2jovA17 ARG 13 HD2 0.04 0.01 -0.05 -0.04 3.22 3.18 2jovA17 ARG 13 HD3 0.01 -0.04 0.00 -0.04 3.22 3.15 2jovA17 GLY 14 H 0.03 0.11 0.15 -0.55 8.43 8.17 2jovA17 GLY 14 HA2 0.02 0.01 0.30 -0.51 4.01 3.82 2jovA17 GLY 14 HA3 0.02 0.20 0.46 -0.51 4.01 4.18 2jovA17 SER 15 H 0.01 0.18 0.08 -0.55 8.46 8.18 2jovA17 SER 15 HA 0.00 0.12 0.46 -0.75 4.49 4.32 2jovA17 SER 15 HB2 0.01 0.01 0.23 -0.04 3.95 4.16 2jovA17 SER 15 HB3 0.00 0.02 0.08 -0.04 3.93 3.99 2jovA17 LYS 16 H 0.01 0.64 0.17 -0.55 8.42 8.68 2jovA17 LYS 16 HA 0.01 0.05 0.55 -0.75 4.32 4.17 2jovA17 LYS 16 HB2 0.05 -0.04 -0.11 -0.04 1.87 1.73 2jovA17 LYS 16 HB3 0.04 0.00 -0.10 -0.04 1.79 1.69 2jovA17 LYS 16 HG2 0.04 -0.07 -0.52 -0.04 1.46 0.86 2jovA17 LYS 16 HG3 0.03 -0.16 -0.93 -0.04 1.46 0.35 2jovA17 LYS 16 HD2 0.06 0.19 -0.28 -0.04 1.69 1.62 2jovA17 LYS 16 HD3 0.05 -0.03 -0.70 -0.04 1.68 0.95 2jovA17 LYS 16 HE2 0.03 0.15 -0.35 -0.04 2.99 2.77 2jovA17 LYS 16 HE3 0.02 -0.08 -0.48 -0.04 2.99 2.41 2jovA17 LYS 17 H -0.02 0.22 0.15 -0.55 8.42 8.22 2jovA17 LYS 17 HA -0.09 0.15 0.69 -0.75 4.32 4.31 2jovA17 LYS 17 HB2 -0.14 0.08 0.12 -0.04 1.87 1.89 2jovA17 LYS 17 HB3 -0.45 -0.04 0.11 -0.04 1.79 1.37 2jovA17 LYS 17 HG2 -0.26 -0.01 -0.00 -0.04 1.46 1.15 2jovA17 LYS 17 HG3 -0.13 0.00 0.04 -0.04 1.46 1.33 2jovA17 LYS 17 HD2 -0.16 0.00 -0.01 -0.04 1.69 1.48 2jovA17 LYS 17 HD3 -0.36 -0.01 -0.01 -0.04 1.68 1.25 2jovA17 LYS 17 HE2 -0.10 -0.02 -0.01 -0.04 2.99 2.81 2jovA17 LYS 17 HE3 -0.13 -0.00 -0.01 -0.04 2.99 2.81 2jovA17 TYR 18 H 0.02 0.00 0.09 -0.55 8.29 7.85 2jovA17 TYR 18 HA 0.00 0.11 0.61 -0.75 4.56 4.53 2jovA17 TYR 18 HB2 -0.00 0.03 0.07 -0.04 3.06 3.11 2jovA17 TYR 18 HB3 -0.00 -0.04 0.15 -0.04 2.98 3.05 2jovA17 TYR 18 HD2 -0.00 -0.02 0.08 -0.04 7.15 7.17 2jovA17 TYR 18 HE2 -0.00 0.02 0.04 -0.04 6.85 6.87 2jovA17 ASN 19 H 0.16 0.09 0.19 -0.55 8.53 8.43 2jovA17 ASN 19 HA 0.07 0.43 0.82 -0.75 4.76 5.33 2jovA17 ASN 19 HB2 0.07 0.03 0.17 -0.04 2.88 3.10 2jovA17 ASN 19 HB3 0.06 0.03 0.05 -0.04 2.79 2.89 2jovA17 ASN 19 HD21 0.08 0.01 0.09 -0.04 7.03 7.17 2jovA17 ASN 19 HD22 0.06 -0.01 0.01 -0.04 7.74 7.76 2jovA17 VAL 20 H 0.10 0.07 -0.01 -0.55 8.24 7.85 2jovA17 VAL 20 HA -0.00 0.26 0.93 -0.75 4.13 4.56 2jovA17 VAL 20 HB -0.03 0.01 -0.11 -0.04 2.12 1.94 2jovA17 VAL 20 HG13 -0.00 -0.00 -0.24 -0.04 0.97 0.69 2jovA17 VAL 20 HG23 -0.00 -0.03 -0.05 -0.04 0.95 0.83 2jovA17 VAL 21 H -0.03 0.74 0.25 -0.55 8.24 8.65 2jovA17 VAL 21 HA -0.08 0.19 0.78 -0.75 4.13 4.27 2jovA17 VAL 21 HB -0.01 0.04 -0.12 -0.04 2.12 1.99 2jovA17 VAL 21 HG13 -0.02 -0.01 -0.05 -0.04 0.97 0.85 2jovA17 VAL 21 HG23 -0.04 0.03 0.01 -0.04 0.95 0.90 2jovA17 PRO 22 HA -0.09 0.20 0.88 -0.51 4.44 4.93 2jovA17 PRO 22 HB2 -0.08 0.03 0.01 -0.04 2.28 2.20 2jovA17 PRO 22 HB3 -0.08 0.04 0.10 -0.04 2.02 2.03 2jovA17 PRO 22 HG2 -0.08 -0.07 0.13 -0.04 2.03 1.97 2jovA17 PRO 22 HG3 -0.09 0.07 0.06 -0.04 2.03 2.03 2jovA17 PRO 22 HD2 -0.10 0.10 0.25 -0.04 3.68 3.89 2jovA17 PRO 22 HD3 -0.11 0.16 0.06 -0.04 3.65 3.73 2jovA17 VAL 23 H -0.12 0.64 0.35 -0.55 8.24 8.57 2jovA17 VAL 23 HA -0.06 0.10 1.06 -0.75 4.13 4.47 2jovA17 VAL 23 HB -0.03 0.01 -0.15 -0.04 2.12 1.91 2jovA17 VAL 23 HG13 -0.03 0.02 -0.19 -0.04 0.97 0.73 2jovA17 VAL 23 HG23 -0.06 -0.01 -0.24 -0.04 0.95 0.59 2jovA17 LYS 24 H -0.06 0.71 0.35 -0.55 8.42 8.87 2jovA17 LYS 24 HA -0.19 0.30 0.97 -0.75 4.32 4.65 2jovA17 LYS 24 HB2 -0.08 -0.02 0.05 -0.04 1.87 1.77 2jovA17 LYS 24 HB3 -0.09 0.02 -0.13 -0.04 1.79 1.54 2jovA17 LYS 24 HG2 -0.05 0.07 -0.01 -0.04 1.46 1.42 2jovA17 LYS 24 HG3 -0.04 -0.06 -0.24 -0.04 1.46 1.08 2jovA17 LYS 24 HD2 -0.05 -0.01 -0.10 -0.04 1.69 1.50 2jovA17 LYS 24 HD3 -0.03 -0.04 -0.13 -0.04 1.68 1.44 2jovA17 LYS 24 HE2 -0.03 0.02 -0.17 -0.04 2.99 2.78 2jovA17 LYS 24 HE3 -0.04 0.00 -0.07 -0.04 2.99 2.84 2jovA17 SER 25 H -0.10 0.16 0.04 -0.55 8.46 8.02 2jovA17 SER 25 HA -0.02 0.13 0.97 -0.75 4.49 4.82 2jovA17 SER 25 HB2 -0.09 -0.09 0.10 -0.04 3.95 3.83 2jovA17 SER 25 HB3 -0.08 0.08 0.10 -0.04 3.93 3.98 2jovA17 ASN 26 H -0.01 0.31 0.24 -0.55 8.53 8.53 2jovA17 ASN 26 HA -0.01 0.12 0.51 -0.75 4.76 4.63 2jovA17 ASN 26 HB2 -0.00 0.03 0.11 -0.04 2.88 2.97 2jovA17 ASN 26 HB3 -0.00 0.04 0.13 -0.04 2.79 2.92 2jovA17 ASN 26 HD21 0.00 0.04 0.02 -0.04 7.03 7.05 2jovA17 ASN 26 HD22 0.01 0.04 0.08 -0.04 7.74 7.83 2jovA17 LYS 27 H -0.01 -0.01 -0.14 -0.55 8.42 7.70 2jovA17 LYS 27 HA -0.01 0.26 0.72 -0.75 4.32 4.53 2jovA17 LYS 27 HB2 0.00 -0.14 -0.05 -0.04 1.87 1.65 2jovA17 LYS 27 HB3 0.00 0.11 -0.02 -0.04 1.79 1.84 2jovA17 LYS 27 HG2 0.00 0.10 -0.01 -0.04 1.46 1.51 2jovA17 LYS 27 HG3 0.00 -0.12 -0.37 -0.04 1.46 0.93 2jovA17 LYS 27 HD2 0.01 0.03 -0.06 -0.04 1.69 1.63 2jovA17 LYS 27 HD3 0.01 0.01 -0.06 -0.04 1.68 1.59 2jovA17 LYS 27 HE2 0.02 -0.12 -0.32 -0.04 2.99 2.53 2jovA17 LYS 27 HE3 0.01 0.02 -0.13 -0.04 2.99 2.85 2jovA17 PRO 28 HA 0.00 -0.02 0.05 -0.51 4.44 3.97 2jovA17 PRO 28 HB2 0.01 -0.02 -0.17 -0.04 2.28 2.06 2jovA17 PRO 28 HB3 0.02 0.15 -0.30 -0.04 2.02 1.84 2jovA17 PRO 28 HG2 0.00 0.05 0.01 -0.04 2.03 2.06 2jovA17 PRO 28 HG3 0.00 0.05 -0.02 -0.04 2.03 2.01 2jovA17 PRO 28 HD2 0.00 0.10 0.12 -0.04 3.68 3.87 2jovA17 PRO 28 HD3 -0.00 0.19 0.15 -0.04 3.65 3.95 2jovA17 VAL 29 H 0.03 0.57 0.16 -0.55 8.24 8.45 2jovA17 VAL 29 HA -0.00 0.20 0.88 -0.75 4.13 4.45 2jovA17 VAL 29 HB -0.22 -0.05 0.08 -0.04 2.12 1.89 2jovA17 VAL 29 HG13 -0.39 0.04 -0.08 -0.04 0.97 0.50 2jovA17 VAL 29 HG23 -0.26 -0.01 -0.04 -0.04 0.95 0.59 2jovA17 GLU 30 H 0.07 0.15 0.16 -0.55 8.60 8.44 2jovA17 GLU 30 HA 0.11 0.18 0.68 -0.75 4.29 4.51 2jovA17 GLU 30 HB2 0.11 -0.05 0.15 -0.04 2.09 2.25 2jovA17 GLU 30 HB3 0.09 -0.02 0.14 -0.04 1.99 2.16 2jovA17 GLU 30 HG2 0.07 0.08 0.06 -0.04 2.34 2.50 2jovA17 GLU 30 HG3 0.07 0.02 0.11 -0.04 2.34 2.49 2jovA17 ILE 31 H 0.11 0.32 0.29 -0.55 8.25 8.42 2jovA17 ILE 31 HA -0.14 0.11 0.35 -0.75 4.18 3.75 2jovA17 ILE 31 HB -0.26 0.04 0.08 -0.04 1.89 1.72 2jovA17 ILE 31 HG12 0.08 0.02 0.19 -0.04 1.49 1.73 2jovA17 ILE 31 HG13 -0.00 -0.01 -0.04 -0.04 1.21 1.11 2jovA17 ILE 31 HG23 -0.08 0.03 0.07 -0.04 0.93 0.91 2jovA17 ILE 31 HD13 -0.01 0.03 0.02 -0.04 0.88 0.88 2jovA17 SER 32 H 0.09 0.09 -0.27 -0.55 8.46 7.81 2jovA17 SER 32 HA 0.06 0.15 0.48 -0.75 4.49 4.43 2jovA17 SER 32 HB2 0.07 0.01 0.00 -0.04 3.95 4.00 2jovA17 SER 32 HB3 0.05 0.06 0.11 -0.04 3.93 4.10 2jovA17 LYS 33 H 0.22 0.46 -0.43 -0.55 8.42 8.11 2jovA17 LYS 33 HA 0.15 0.12 0.60 -0.75 4.32 4.44 2jovA17 LYS 33 HB2 0.14 0.17 0.10 -0.04 1.87 2.23 2jovA17 LYS 33 HB3 0.34 -0.03 0.12 -0.04 1.79 2.19 2jovA17 LYS 33 HG2 0.12 0.05 -0.02 -0.04 1.46 1.56 2jovA17 LYS 33 HG3 0.12 -0.08 0.02 -0.04 1.46 1.48 2jovA17 LYS 33 HD2 0.14 -0.08 0.08 -0.04 1.69 1.79 2jovA17 LYS 33 HD3 0.21 0.03 0.04 -0.04 1.68 1.92 2jovA17 LYS 33 HE2 0.08 -0.03 0.03 -0.04 2.99 3.03 2jovA17 LYS 33 HE3 0.08 0.07 0.03 -0.04 2.99 3.13 2jovA17 TRP 34 H 0.48 0.33 -0.42 -0.55 7.97 7.81 2jovA17 TRP 34 HA -0.18 0.03 0.35 -0.75 4.62 4.06 2jovA17 TRP 34 HB2 0.08 0.21 0.11 -0.04 3.23 3.59 2jovA17 TRP 34 HB3 0.21 0.01 -0.01 -0.04 3.23 3.40 2jovA17 TRP 34 HD1 -0.01 0.11 -0.04 -0.04 7.22 7.24 2jovA17 TRP 34 HE1 0.01 0.08 -0.24 -0.04 10.20 10.00 2jovA17 TRP 34 HE3 0.15 0.01 -0.01 -0.04 7.59 7.70 2jovA17 TRP 34 HZ2 -0.01 -0.02 -0.42 -0.04 7.44 6.95 2jovA17 TRP 34 HZ3 -0.07 0.09 0.05 -0.04 7.13 7.16 2jovA17 TRP 34 HH2 -0.06 0.07 0.06 -0.04 7.19 7.21 2jovA17 ILE 35 H 0.23 0.21 -0.40 -0.55 8.25 7.74 2jovA17 ILE 35 HA 0.16 0.11 0.46 -0.75 4.18 4.16 2jovA17 ILE 35 HB 0.09 0.04 0.10 -0.04 1.89 2.08 2jovA17 ILE 35 HG12 0.11 0.02 0.01 -0.04 1.49 1.59 2jovA17 ILE 35 HG13 0.14 -0.03 0.03 -0.04 1.21 1.32 2jovA17 ILE 35 HG23 0.06 0.01 -0.08 -0.04 0.93 0.88 2jovA17 ILE 35 HD13 0.06 0.02 0.04 -0.04 0.88 0.95 2jovA17 ASP 36 H 0.10 0.13 -0.17 -0.55 8.40 7.92 2jovA17 ASP 36 HA -0.01 0.07 0.34 -0.75 4.63 4.27 2jovA17 ASP 36 HB2 0.05 0.09 0.17 -0.04 2.71 2.98 2jovA17 ASP 36 HB3 -0.11 0.01 0.03 -0.04 2.70 2.60 2jovA17 PHE 37 H 0.14 0.56 -0.13 -0.55 8.34 8.35 2jovA17 PHE 37 HA -0.25 0.02 0.36 -0.75 4.62 3.99 2jovA17 PHE 37 HB2 -1.38 0.09 0.05 -0.04 3.15 1.86 2jovA17 PHE 37 HB3 -1.23 -0.01 -0.07 -0.04 3.06 1.71 2jovA17 PHE 37 HD2 -0.32 0.20 0.00 -0.04 7.28 7.11 2jovA17 PHE 37 HE2 -0.13 -0.02 -0.06 -0.04 7.38 7.13 2jovA17 PHE 37 HZ -0.10 0.01 -0.06 -0.04 7.32 7.12 2jovA17 SER 38 H 0.02 0.39 -0.38 -0.55 8.46 7.95 2jovA17 SER 38 HA 0.23 -0.00 0.43 -0.75 4.49 4.40 2jovA17 SER 38 HB2 0.15 0.12 0.21 -0.04 3.95 4.39 2jovA17 SER 38 HB3 0.15 -0.04 0.05 -0.04 3.93 4.05 2jovA17 ASN 39 H 0.03 0.56 -0.14 -0.55 8.53 8.44 2jovA17 ASN 39 HA 0.03 0.04 0.40 -0.75 4.76 4.48 2jovA17 ASN 39 HB2 -0.01 0.14 0.15 -0.04 2.88 3.12 2jovA17 ASN 39 HB3 -0.00 -0.03 0.00 -0.04 2.79 2.72 2jovA17 ASN 39 HD21 0.01 -0.01 -0.01 -0.04 7.03 6.98 2jovA17 ASN 39 HD22 0.02 -0.03 -0.02 -0.04 7.74 7.67 2jovA17 VAL 40 H -0.05 0.34 -0.32 -0.55 8.24 7.67 2jovA17 VAL 40 HA -0.04 0.07 0.47 -0.75 4.13 3.88 2jovA17 VAL 40 HB -0.13 0.10 0.17 -0.04 2.12 2.22 2jovA17 VAL 40 HG13 -0.09 -0.02 -0.08 -0.04 0.97 0.73 2jovA17 VAL 40 HG23 -0.19 0.08 0.02 -0.04 0.95 0.81 2jovA17 LEU 41 H 0.02 0.62 0.00 -0.55 8.37 8.47 2jovA17 LEU 41 HA -0.00 0.01 0.42 -0.75 4.35 4.02 2jovA17 LEU 41 HB2 0.12 0.09 0.18 -0.04 1.64 2.00 2jovA17 LEU 41 HB3 0.03 0.05 -0.02 -0.04 1.64 1.67 2jovA17 LEU 41 HG 0.05 -0.03 -0.02 -0.04 1.64 1.60 2jovA17 LEU 41 HD13 0.14 0.01 -0.05 -0.04 0.93 0.98 2jovA17 LEU 41 HD23 0.18 -0.01 -0.20 -0.04 0.89 0.82 2jovA17 SER 42 H 0.02 0.63 -0.12 -0.55 8.46 8.44 2jovA17 SER 42 HA -0.03 0.03 0.46 -0.75 4.49 4.20 2jovA17 SER 42 HB2 0.03 0.06 0.07 -0.04 3.95 4.07 2jovA17 SER 42 HB3 0.04 -0.07 0.12 -0.04 3.93 3.98 2jovA17 ARG 43 H 0.01 0.23 -0.82 -0.55 8.46 7.32 2jovA17 ARG 43 HA 0.11 0.11 0.82 -0.75 4.34 4.63 2jovA17 ARG 43 HB2 0.03 0.03 0.06 -0.04 1.90 1.98 2jovA17 ARG 43 HB3 0.02 0.11 0.12 -0.04 1.80 2.01 2jovA17 ARG 43 HG2 0.02 -0.07 0.04 -0.04 1.67 1.62 2jovA17 ARG 43 HG3 0.05 -0.03 0.10 -0.04 1.67 1.74 2jovA17 ARG 43 HD2 0.04 -0.07 0.06 -0.04 3.22 3.21 2jovA17 ARG 43 HD3 0.08 0.05 0.15 -0.04 3.22 3.46 2jovA17 LEU 44 H -0.03 0.33 -0.21 -0.55 8.37 7.91 2jovA17 LEU 44 HA 0.06 0.05 0.62 -0.75 4.35 4.32 2jovA17 LEU 44 HB2 -0.01 0.05 0.03 -0.04 1.64 1.67 2jovA17 LEU 44 HB3 -0.04 0.01 0.24 -0.04 1.64 1.81 2jovA17 LEU 44 HG -0.01 -0.02 -0.31 -0.04 1.64 1.26 2jovA17 LEU 44 HD13 0.02 -0.01 -0.04 -0.04 0.93 0.86 2jovA17 LEU 44 HD23 -0.01 -0.03 -0.10 -0.04 0.89 0.71 2jovA17 TYR 45 H 0.18 0.20 0.19 -0.55 8.29 8.31 2jovA17 TYR 45 HA 0.01 0.31 0.95 -0.75 4.56 5.08 2jovA17 TYR 45 HB2 0.01 -0.04 0.14 -0.04 3.06 3.12 2jovA17 TYR 45 HB3 0.01 0.01 0.01 -0.04 2.98 2.97 2jovA17 TYR 45 HD2 0.01 0.02 -0.27 -0.04 7.15 6.87 2jovA17 TYR 45 HE2 0.01 0.02 -0.09 -0.04 6.85 6.76 2jovA17 VAL 46 H 0.03 0.37 0.19 -0.55 8.24 8.29 2jovA17 VAL 46 HA 0.05 0.21 0.85 -0.75 4.13 4.49 2jovA17 VAL 46 HB 0.02 -0.14 0.16 -0.04 2.12 2.12 2jovA17 VAL 46 HG13 0.01 0.01 -0.09 -0.04 0.97 0.86 2jovA17 VAL 46 HG23 0.01 0.03 -0.08 -0.04 0.95 0.86 2jovA17 GLY 47 H 0.03 0.13 0.05 -0.55 8.43 8.10 2jovA17 GLY 47 HA2 0.04 0.48 0.58 -0.51 4.01 4.60 2jovA17 GLY 47 HA3 0.03 -0.04 0.20 -0.51 4.01 3.70 2jovA17 VAL 48 H 0.02 0.13 -0.03 -0.55 8.24 7.82 2jovA17 VAL 48 HA 0.02 0.25 0.88 -0.75 4.13 4.53 2jovA17 VAL 48 HB 0.01 -0.06 0.04 -0.04 2.12 2.07 2jovA17 VAL 48 HG13 0.01 0.01 -0.23 -0.04 0.97 0.72 2jovA17 VAL 48 HG23 0.01 -0.03 -0.18 -0.04 0.95 0.72 2jovA17 PRO 49 HA 0.03 0.02 0.55 -0.51 4.44 4.54 2jovA17 PRO 49 HB2 0.03 0.13 0.06 -0.04 2.28 2.45 2jovA17 PRO 49 HB3 0.03 -0.01 -0.01 -0.04 2.02 1.99 2jovA17 PRO 49 HG2 0.02 -0.04 0.16 -0.04 2.03 2.12 2jovA17 PRO 49 HG3 0.02 0.35 0.14 -0.04 2.03 2.50 2jovA17 PRO 49 HD2 0.02 0.05 0.18 -0.04 3.68 3.88 2jovA17 PRO 49 HD3 0.02 0.13 -0.09 -0.04 3.65 3.67 2jovA17 THR 50 H 0.02 0.17 0.20 -0.55 8.28 8.12 2jovA17 THR 50 HA 0.01 0.10 0.48 -0.75 4.39 4.22 2jovA17 THR 50 HB 0.00 0.00 -0.01 -0.04 4.32 4.28 2jovA17 THR 50 HG23 0.01 0.01 -0.16 -0.04 1.22 1.03 2jovA17 LYS 51 H 0.00 0.08 -0.03 -0.55 8.42 7.92 2jovA17 LYS 51 HA 0.01 0.09 0.70 -0.75 4.32 4.36 2jovA17 LYS 51 HB2 0.00 0.08 -0.02 -0.04 1.87 1.89 2jovA17 LYS 51 HB3 0.00 -0.15 0.14 -0.04 1.79 1.74 2jovA17 LYS 51 HG2 0.01 0.03 -0.07 -0.04 1.46 1.39 2jovA17 LYS 51 HG3 0.01 0.01 -0.09 -0.04 1.46 1.34 2jovA17 LYS 51 HD2 0.00 0.02 -0.01 -0.04 1.69 1.66 2jovA17 LYS 51 HD3 0.00 -0.01 0.00 -0.04 1.68 1.63 2jovA17 LYS 51 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.93 2jovA17 LYS 51 HE3 0.01 0.00 -0.03 -0.04 2.99 2.93 2jovA17 SER 52 H -0.00 0.12 -0.02 -0.55 8.46 8.01 2jovA17 SER 52 HA -0.01 0.01 0.75 -0.75 4.49 4.48 2jovA17 SER 52 HB2 -0.01 -0.01 0.03 -0.04 3.95 3.92 2jovA17 SER 52 HB3 -0.01 0.31 0.07 -0.04 3.93 4.25 2jovA17 GLY 53 H -0.01 0.61 0.35 -0.55 8.43 8.83 2jovA17 GLY 53 HA2 -0.01 -0.04 0.20 -0.51 4.01 3.65 2jovA17 GLY 53 HA3 -0.01 0.13 0.62 -0.51 4.01 4.24 2jovA17 ASN 54 H -0.01 0.39 0.16 -0.55 8.53 8.52 2jovA17 ASN 54 HA -0.00 0.19 0.87 -0.75 4.76 5.07 2jovA17 ASN 54 HB2 -0.00 -0.00 0.03 -0.04 2.88 2.87 2jovA17 ASN 54 HB3 0.00 0.05 -0.07 -0.04 2.79 2.72 2jovA17 ASN 54 HD21 0.00 -0.02 -0.15 -0.04 7.03 6.82 2jovA17 ASN 54 HD22 0.00 0.03 -0.06 -0.04 7.74 7.67 2jovA17 VAL 55 H 0.00 0.20 0.05 -0.55 8.24 7.94 2jovA17 VAL 55 HA 0.01 0.13 0.31 -0.75 4.13 3.82 2jovA17 VAL 55 HB 0.00 0.04 0.08 -0.04 2.12 2.20 2jovA17 VAL 55 HG13 0.01 -0.02 -0.39 -0.04 0.97 0.52 2jovA17 VAL 55 HG23 0.00 0.02 -0.10 -0.04 0.95 0.83 2jovA17 VAL 56 H 0.01 0.71 0.49 -0.55 8.24 8.90 2jovA17 VAL 56 HA 0.01 0.12 0.68 -0.75 4.13 4.19 2jovA17 VAL 56 HB 0.01 -0.02 0.09 -0.04 2.12 2.16 2jovA17 VAL 56 HG13 0.00 -0.00 -0.08 -0.04 0.97 0.85 2jovA17 VAL 56 HG23 -0.00 0.01 0.02 -0.04 0.95 0.94 2jovA17 CYS 57 H 0.02 0.29 0.12 -0.55 8.50 8.38 2jovA17 CYS 57 HA 0.00 0.24 0.84 -0.75 4.58 4.91 2jovA17 CYS 57 HB2 0.02 -0.12 0.17 -0.04 2.97 3.00 2jovA17 CYS 57 HB3 -0.01 0.02 -0.01 -0.04 2.97 2.93 2jovA17 LYS 58 H 0.00 0.27 -0.04 -0.55 8.42 8.10 2jovA17 LYS 58 HA 0.01 -0.01 0.65 -0.75 4.32 4.21 2jovA17 LYS 58 HB2 0.00 0.02 -0.02 -0.04 1.87 1.84 2jovA17 LYS 58 HB3 0.00 0.05 0.07 -0.04 1.79 1.87 2jovA17 LYS 58 HG2 0.00 0.03 -0.26 -0.04 1.46 1.19 2jovA17 LYS 58 HG3 0.00 -0.04 -0.04 -0.04 1.46 1.34 2jovA17 LYS 58 HD2 0.00 0.02 -0.05 -0.04 1.69 1.61 2jovA17 LYS 58 HD3 0.00 -0.00 -0.04 -0.04 1.68 1.60 2jovA17 LYS 58 HE2 0.00 0.00 -0.03 -0.04 2.99 2.93 2jovA17 LYS 58 HE3 -0.00 0.00 -0.05 -0.04 2.99 2.91 2jovA17 ASN 59 H 0.01 0.13 0.03 -0.55 8.53 8.16 2jovA17 ASN 59 HA 0.01 0.01 0.09 -0.75 4.76 4.12 2jovA17 ASN 59 HB2 0.00 -0.00 -0.17 -0.04 2.88 2.67 2jovA17 ASN 59 HB3 -0.01 0.14 0.15 -0.04 2.79 3.03 2jovA17 ASN 59 HD21 0.01 0.05 -0.03 -0.04 7.03 7.02 2jovA17 ASN 59 HD22 0.00 0.06 -0.07 -0.04 7.74 7.70 2jovA17 ILE 60 H 0.02 0.49 -0.02 -0.55 8.25 8.19 2jovA17 ILE 60 HA -0.07 0.12 0.41 -0.75 4.18 3.89 2jovA17 ILE 60 HB -0.03 0.01 -0.05 -0.04 1.89 1.79 2jovA17 ILE 60 HG12 -0.40 -0.01 -0.21 -0.04 1.49 0.83 2jovA17 ILE 60 HG13 -0.16 0.02 0.02 -0.04 1.21 1.04 2jovA17 ILE 60 HG23 0.12 0.05 -0.02 -0.04 0.93 1.04 2jovA17 ILE 60 HD13 -0.15 0.00 -0.05 -0.04 0.88 0.64 2jovA17 MET 61 H -0.13 0.24 0.18 -0.55 8.47 8.21 2jovA17 MET 61 HA -0.14 0.09 0.32 -0.75 4.52 4.04 2jovA17 MET 61 HB2 -0.33 0.14 -0.32 -0.04 2.15 1.59 2jovA17 MET 61 HB3 -0.17 0.01 0.17 -0.04 2.03 2.00 2jovA17 MET 61 HG2 -0.47 -0.02 -0.10 -0.04 2.63 2.00 2jovA17 MET 61 HG3 -0.81 -0.02 -0.11 -0.04 2.56 1.58 2jovA17 MET 61 HE3 -0.21 -0.01 -0.06 -0.04 2.10 1.78 2jovA17 ASN 62 H -0.05 0.25 -0.77 -0.55 8.53 7.41 2jovA17 ASN 62 HA -0.01 0.08 0.19 -0.75 4.76 4.27 2jovA17 ASN 62 HB2 -0.02 0.17 -0.25 -0.04 2.88 2.74 2jovA17 ASN 62 HB3 -0.01 0.00 0.14 -0.04 2.79 2.88 2jovA17 ASN 62 HD21 -0.01 0.01 -0.01 -0.04 7.03 6.97 2jovA17 ASN 62 HD22 -0.02 0.00 -0.02 -0.04 7.74 7.67 2jovA17 THR 63 H 0.01 0.26 -0.69 -0.55 8.28 7.31 2jovA17 THR 63 HA 0.03 0.20 0.64 -0.75 4.39 4.50 2jovA17 THR 63 HB 0.07 0.07 0.03 -0.04 4.32 4.45 2jovA17 THR 63 HG23 0.16 -0.02 -0.05 -0.04 1.22 1.26 2jovA17 GLY 64 H 0.02 0.06 -0.37 -0.55 8.43 7.60 2jovA17 GLY 64 HA2 0.02 0.01 0.20 -0.51 4.01 3.73 2jovA17 GLY 64 HA3 0.02 0.23 0.58 -0.51 4.01 4.33 2jovA17 VAL 65 H 0.06 0.06 -0.44 -0.55 8.24 7.38 2jovA17 VAL 65 HA 0.03 0.09 0.54 -0.75 4.13 4.04 2jovA17 VAL 65 HB 0.17 0.00 0.02 -0.04 2.12 2.26 2jovA17 VAL 65 HG13 0.01 -0.06 -0.13 -0.04 0.97 0.76 2jovA17 VAL 65 HG23 0.02 0.02 -0.15 -0.04 0.95 0.80 2jovA17 ASP 66 H 0.03 0.15 0.23 -0.55 8.40 8.26 2jovA17 ASP 66 HA 0.04 0.26 1.14 -0.75 4.63 5.31 2jovA17 ASP 66 HB2 0.01 0.01 0.13 -0.04 2.71 2.81 2jovA17 ASP 66 HB3 0.01 0.03 0.01 -0.04 2.70 2.71 2jovA17 ILE 67 H 0.05 0.60 0.27 -0.55 8.25 8.62 2jovA17 ILE 67 HA 0.04 0.24 0.71 -0.75 4.18 4.42 2jovA17 ILE 67 HB 0.06 -0.12 0.23 -0.04 1.89 2.01 2jovA17 ILE 67 HG12 0.16 -0.02 0.00 -0.04 1.49 1.59 2jovA17 ILE 67 HG13 0.20 0.02 -0.03 -0.04 1.21 1.36 2jovA17 ILE 67 HG23 0.07 0.03 -0.16 -0.04 0.93 0.82 2jovA17 ILE 67 HD13 0.18 0.00 -0.14 -0.04 0.88 0.88 2jovA17 ILE 68 H -0.00 0.60 0.37 -0.55 8.25 8.67 2jovA17 ILE 68 HA -0.00 0.35 1.03 -0.75 4.18 4.81 2jovA17 ILE 68 HB -0.01 -0.08 -0.15 -0.04 1.89 1.60 2jovA17 ILE 68 HG12 -0.01 0.04 -0.04 -0.04 1.49 1.43 2jovA17 ILE 68 HG13 -0.02 -0.06 -0.09 -0.04 1.21 1.00 2jovA17 ILE 68 HG23 0.00 0.01 -0.46 -0.04 0.93 0.44 2jovA17 ILE 68 HD13 -0.01 0.01 -0.14 -0.04 0.88 0.70 2jovA17 CYS 69 H -0.01 0.57 0.35 -0.55 8.50 8.86 2jovA17 CYS 69 HA -0.04 0.13 0.93 -0.75 4.58 4.85 2jovA17 CYS 69 HB2 -0.02 0.08 0.03 -0.04 2.97 3.02 2jovA17 CYS 69 HB3 -0.02 -0.00 0.03 -0.04 2.97 2.94 2jovA17 THR 70 H -0.04 0.51 0.32 -0.55 8.28 8.52 2jovA17 THR 70 HA -0.02 -0.13 1.12 -0.75 4.39 4.60 2jovA17 THR 70 HB -0.03 -0.00 -0.16 -0.04 4.32 4.09 2jovA17 THR 70 HG23 -0.05 0.03 -0.11 -0.04 1.22 1.05 2jovA17 LYS 71 H -0.04 0.11 0.09 -0.55 8.42 8.02 2jovA17 LYS 71 HA -0.04 0.14 0.94 -0.75 4.32 4.60 2jovA17 LYS 71 HB2 -0.08 -0.01 0.08 -0.04 1.87 1.83 2jovA17 LYS 71 HB3 -0.07 -0.02 0.12 -0.04 1.79 1.78 2jovA17 LYS 71 HG2 -0.09 0.10 -0.35 -0.04 1.46 1.08 2jovA17 LYS 71 HG3 -0.09 -0.02 0.03 -0.04 1.46 1.34 2jovA17 LYS 71 HD2 -0.17 -0.03 0.03 -0.04 1.69 1.48 2jovA17 LYS 71 HD3 -0.22 0.02 0.03 -0.04 1.68 1.48 2jovA17 LYS 71 HE2 -0.56 -0.02 0.01 -0.04 2.99 2.38 2jovA17 LYS 71 HE3 -0.49 0.05 -0.03 -0.04 2.99 2.48 2jovA17 ASN 72 H -0.02 0.12 0.02 -0.55 8.53 8.11 2jovA17 ASN 72 HA 0.01 0.19 0.57 -0.75 4.76 4.77 2jovA17 ASN 72 HB2 0.01 -0.02 0.15 -0.04 2.88 2.98 2jovA17 ASN 72 HB3 0.02 0.05 -0.04 -0.04 2.79 2.78 2jovA17 ASN 72 HD21 0.00 -0.01 0.02 -0.04 7.03 7.00 2jovA17 ASN 72 HD22 0.01 0.05 -0.00 -0.04 7.74 7.75 2jovA17 LEU 73 H 0.03 0.95 0.34 -0.55 8.37 9.14 2jovA17 LEU 73 HA 0.15 0.08 0.65 -0.75 4.35 4.48 2jovA17 LEU 73 HB2 0.05 -0.10 0.15 -0.04 1.64 1.70 2jovA17 LEU 73 HB3 0.10 -0.05 -0.02 -0.04 1.64 1.63 2jovA17 LEU 73 HG 0.02 0.19 0.03 -0.04 1.64 1.85 2jovA17 LEU 73 HD13 0.04 -0.05 -0.03 -0.04 0.93 0.85 2jovA17 LEU 73 HD23 0.08 -0.01 -0.09 -0.04 0.89 0.82 2jovA17 PRO 74 HA 0.04 0.03 0.34 -0.51 4.44 4.35 2jovA17 PRO 74 HB2 -0.00 0.01 -0.06 -0.04 2.28 2.19 2jovA17 PRO 74 HB3 0.05 0.04 0.06 -0.04 2.02 2.13 2jovA17 PRO 74 HG2 -0.05 -0.10 0.16 -0.04 2.03 2.00 2jovA17 PRO 74 HG3 0.13 0.06 0.10 -0.04 2.03 2.27 2jovA17 PRO 74 HD2 0.39 -0.02 0.28 -0.04 3.68 4.29 2jovA17 PRO 74 HD3 0.22 0.39 0.30 -0.04 3.65 4.51 2jovA17 LYS 75 H 0.02 0.16 0.20 -0.55 8.42 8.24 2jovA17 LYS 75 HA 0.01 0.14 0.65 -0.75 4.32 4.37 2jovA17 LYS 75 HB2 0.01 -0.05 0.23 -0.04 1.87 2.02 2jovA17 LYS 75 HB3 0.01 0.03 0.07 -0.04 1.79 1.85 2jovA17 LYS 75 HG2 0.01 0.10 0.12 -0.04 1.46 1.65 2jovA17 LYS 75 HG3 0.02 0.06 0.13 -0.04 1.46 1.63 2jovA17 LYS 75 HD2 0.01 -0.07 0.07 -0.04 1.69 1.66 2jovA17 LYS 75 HD3 0.01 -0.03 0.06 -0.04 1.68 1.68 2jovA17 LYS 75 HE2 0.01 -0.09 0.04 -0.04 2.99 2.91 2jovA17 LYS 75 HE3 0.01 0.03 0.08 -0.04 2.99 3.07 2jovA17 ASP 76 H -0.01 0.20 -0.00 -0.55 8.40 8.04 2jovA17 ASP 76 HA -0.02 0.06 0.31 -0.75 4.63 4.23 2jovA17 ASP 76 HB2 -0.05 0.01 -0.02 -0.04 2.71 2.61 2jovA17 ASP 76 HB3 -0.03 0.03 0.05 -0.04 2.70 2.71 2jovA17 SER 77 H -0.00 0.73 -0.03 -0.55 8.46 8.61 2jovA17 SER 77 HA -0.01 -0.02 0.39 -0.75 4.49 4.10 2jovA17 SER 77 HB2 -0.00 0.19 -0.10 -0.04 3.95 4.00 2jovA17 SER 77 HB3 0.00 -0.04 -0.16 -0.04 3.93 3.70 2jovA17 LEU 78 H 0.01 0.13 0.12 -0.55 8.37 8.08 2jovA17 LEU 78 HA 0.03 0.22 0.91 -0.75 4.35 4.75 2jovA17 LEU 78 HB2 0.05 -0.02 -0.02 -0.04 1.64 1.61 2jovA17 LEU 78 HB3 0.04 0.02 0.01 -0.04 1.64 1.67 2jovA17 LEU 78 HG 0.01 -0.05 -0.13 -0.04 1.64 1.44 2jovA17 LEU 78 HD13 0.02 0.00 -0.04 -0.04 0.93 0.88 2jovA17 LEU 78 HD23 0.02 0.04 -0.04 -0.04 0.89 0.87 2jovA17 GLU 79 H 0.05 0.16 0.10 -0.55 8.60 8.36 2jovA17 GLU 79 HA 0.08 0.10 0.61 -0.75 4.29 4.33 2jovA17 GLU 79 HB2 0.05 0.03 0.12 -0.04 2.09 2.24 2jovA17 GLU 79 HB3 0.12 -0.01 0.21 -0.04 1.99 2.26 2jovA17 GLU 79 HG2 -0.01 -0.00 -0.00 -0.04 2.34 2.28 2jovA17 GLU 79 HG3 0.15 -0.01 -0.15 -0.04 2.34 2.28 2jovA17 HIS 80 H 0.15 0.29 0.19 -0.55 8.41 8.49 2jovA17 HIS 80 HA -0.10 0.11 0.67 -0.75 4.63 4.56 2jovA17 HIS 80 HB2 -0.04 0.02 -0.06 -0.04 3.26 3.14 2jovA17 HIS 80 HB3 -0.04 0.01 0.17 -0.04 3.20 3.30 2jovA17 HIS 80 HD2 -0.18 -0.02 -0.16 -0.04 6.97 6.56 2jovA17 HIS 80 HE1 -0.06 -0.00 -0.05 -0.04 7.75 7.59 2jovA17 HIS 81 H -0.57 0.26 0.11 -0.55 8.41 7.66 2jovA17 HIS 81 HA -0.08 0.13 0.86 -0.75 4.63 4.79 2jovA17 HIS 81 HB2 -0.02 0.04 -0.10 -0.04 3.26 3.15 2jovA17 HIS 81 HB3 -0.03 0.05 -0.22 -0.04 3.20 2.96 2jovA17 HIS 81 HD2 -0.00 -0.01 -0.13 -0.04 6.97 6.79 2jovA17 HIS 81 HE1 -0.03 0.01 0.01 -0.04 7.75 7.70 2jovA17 HIS 82 H 0.04 0.19 0.12 -0.55 8.41 8.22 2jovA17 HIS 82 HA -0.05 0.09 0.77 -0.75 4.63 4.69 2jovA17 HIS 82 HB2 0.07 0.04 0.14 -0.04 3.26 3.47 2jovA17 HIS 82 HB3 0.08 -0.03 -0.01 -0.04 3.20 3.20 2jovA17 HIS 82 HD2 -0.08 -0.00 0.00 -0.04 6.97 6.84 2jovA17 HIS 82 HE1 0.20 0.02 -0.03 -0.04 7.75 7.90 2jovA17 HIS 83 H 0.20 0.15 0.14 -0.55 8.41 8.36 2jovA17 HIS 83 HA 0.18 0.13 0.31 -0.75 4.63 4.50 2jovA17 HIS 83 HB2 0.13 0.15 -0.17 -0.04 3.26 3.33 2jovA17 HIS 83 HB3 0.12 0.01 0.04 -0.04 3.20 3.33 2jovA17 HIS 83 HD2 0.07 -0.01 0.08 -0.04 6.97 7.07 2jovA17 HIS 83 HE1 0.04 0.01 0.02 -0.04 7.75 7.78 2jovA17 HIS 84 H 0.16 0.12 0.06 -0.55 8.41 8.21 2jovA17 HIS 84 HA -0.08 0.15 0.50 -0.75 4.63 4.45 2jovA17 HIS 84 HB2 -0.05 -0.02 0.14 -0.04 3.26 3.29 2jovA17 HIS 84 HB3 -0.19 0.02 0.17 -0.04 3.20 3.16 2jovA17 HIS 84 HD2 -0.06 0.02 0.02 -0.04 6.97 6.91 2jovA17 HIS 84 HE1 -0.08 0.01 0.03 -0.04 7.75 7.67 2jovA17 HIS 85 H -0.22 0.58 -0.73 -0.55 8.41 7.49 2jovA17 HIS 85 HA -0.22 0.22 0.59 -0.75 4.63 4.46 2jovA17 HIS 85 HB2 -0.26 0.01 -0.07 -0.04 3.26 2.90 2jovA17 HIS 85 HB3 -0.14 0.02 0.02 -0.04 3.20 3.06 2jovA17 HIS 85 HD2 -0.06 -0.11 -0.31 -0.04 6.97 6.44 2jovA17 HIS 85 HE1 -0.05 -0.00 -0.04 -0.04 7.75 7.61