============================================================================= 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 -20.060 -4.751 7.273 -99.200 -91.000 PHE 6 1.000 -9.234 -1.900 -1.392 -99.200 -91.000 TYR 18 0.840 9.172 -5.668 0.169 -99.200 -91.000 TRP 34 1.040 -13.869 -3.645 0.289 -99.200 -91.000 TRP6 34 1.020 -14.060 -5.735 1.363 -99.200 -91.000 PHE 37 1.000 -12.521 2.779 -3.093 -99.200 -91.000 TYR 45 0.840 3.433 -0.826 -11.861 -99.200 -91.000 HIS 80 0.900 19.019 -8.538 14.224 -99.200 -91.000 HIS 81 0.900 16.166 -3.520 9.710 -99.200 -91.000 HIS 82 0.900 17.395 -2.639 17.248 -99.200 -91.000 HIS 83 0.900 7.926 -4.067 16.838 -99.200 -91.000 HIS 84 0.900 10.377 -7.720 20.909 -99.200 -91.000 HIS 85 0.900 16.793 -1.298 24.916 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jovA16 MET 1 HA 0.02 -0.00 0.21 -0.75 4.52 3.99 2jovA16 MET 1 HB2 -0.01 0.02 0.07 -0.04 2.15 2.19 2jovA16 MET 1 HB3 -0.01 -0.17 0.15 -0.04 2.03 1.96 2jovA16 MET 1 HG2 -0.00 0.01 -0.16 -0.04 2.63 2.43 2jovA16 MET 1 HG3 -0.01 0.02 0.00 -0.04 2.56 2.52 2jovA16 MET 1 HE3 -0.05 0.00 -0.03 -0.04 2.10 1.97 2jovA16 HIS 2 H 0.04 0.13 0.06 -0.55 8.41 8.10 2jovA16 HIS 2 HA 0.01 0.08 0.41 -0.75 4.63 4.38 2jovA16 HIS 2 HB2 -0.02 0.18 -0.12 -0.04 3.26 3.27 2jovA16 HIS 2 HB3 -0.04 -0.14 0.03 -0.04 3.20 3.02 2jovA16 HIS 2 HD2 0.02 0.05 0.08 -0.04 6.97 7.07 2jovA16 HIS 2 HE1 0.08 -0.04 -0.06 -0.04 7.75 7.70 2jovA16 LYS 3 H -0.20 0.19 0.06 -0.55 8.42 7.92 2jovA16 LYS 3 HA -0.02 0.28 0.74 -0.75 4.32 4.56 2jovA16 LYS 3 HB2 -0.08 -0.01 0.12 -0.04 1.87 1.86 2jovA16 LYS 3 HB3 -0.02 0.03 -0.18 -0.04 1.79 1.58 2jovA16 LYS 3 HG2 -0.02 -0.08 -0.14 -0.04 1.46 1.19 2jovA16 LYS 3 HG3 -0.01 0.04 -0.06 -0.04 1.46 1.38 2jovA16 LYS 3 HD2 0.02 -0.05 -0.40 -0.04 1.69 1.22 2jovA16 LYS 3 HD3 0.01 0.00 -0.13 -0.04 1.68 1.52 2jovA16 LYS 3 HE2 0.02 0.12 -0.33 -0.04 2.99 2.76 2jovA16 LYS 3 HE3 0.04 -0.06 -0.07 -0.04 2.99 2.86 2jovA16 ASP 4 H 0.14 0.80 0.32 -0.55 8.40 9.12 2jovA16 ASP 4 HA 0.04 0.21 0.84 -0.75 4.63 4.97 2jovA16 ASP 4 HB2 0.23 0.01 -0.21 -0.04 2.71 2.69 2jovA16 ASP 4 HB3 0.87 -0.03 -0.13 -0.04 2.70 3.38 2jovA16 ILE 5 H 0.11 0.19 0.10 -0.55 8.25 8.10 2jovA16 ILE 5 HA 0.01 0.07 0.52 -0.75 4.18 4.03 2jovA16 ILE 5 HB -0.07 -0.01 0.14 -0.04 1.89 1.91 2jovA16 ILE 5 HG12 0.01 -0.07 -0.01 -0.04 1.49 1.38 2jovA16 ILE 5 HG13 -0.03 0.05 -0.02 -0.04 1.21 1.18 2jovA16 ILE 5 HG23 -0.12 0.06 -0.14 -0.04 0.93 0.69 2jovA16 ILE 5 HD13 -0.01 0.06 -0.24 -0.04 0.88 0.65 2jovA16 PHE 6 H 0.01 0.17 0.19 -0.55 8.34 8.16 2jovA16 PHE 6 HA -1.47 0.04 0.55 -0.75 4.62 2.98 2jovA16 PHE 6 HB2 -0.24 -0.00 0.05 -0.04 3.15 2.91 2jovA16 PHE 6 HB3 -0.27 -0.02 0.11 -0.04 3.06 2.84 2jovA16 PHE 6 HD2 -0.40 -0.03 -0.11 -0.04 7.28 6.70 2jovA16 PHE 6 HE2 0.02 0.02 -0.20 -0.04 7.38 7.18 2jovA16 PHE 6 HZ 0.05 0.01 -0.24 -0.04 7.32 7.11 2jovA16 THR 7 H -0.89 0.21 0.25 -0.55 8.28 7.30 2jovA16 THR 7 HA -0.60 0.25 1.02 -0.75 4.39 4.31 2jovA16 THR 7 HB -0.29 0.06 0.07 -0.04 4.32 4.12 2jovA16 THR 7 HG23 -0.25 -0.00 -0.09 -0.04 1.22 0.84 2jovA16 SER 8 H -0.48 0.56 0.20 -0.55 8.46 8.20 2jovA16 SER 8 HA -0.23 0.15 0.64 -0.75 4.49 4.30 2jovA16 SER 8 HB2 -0.55 0.01 -0.33 -0.04 3.95 3.04 2jovA16 SER 8 HB3 -0.31 0.01 -0.13 -0.04 3.93 3.46 2jovA16 VAL 9 H -0.06 0.26 0.15 -0.55 8.24 8.04 2jovA16 VAL 9 HA -0.06 0.14 0.91 -0.75 4.13 4.36 2jovA16 VAL 9 HB -0.04 0.01 -0.18 -0.04 2.12 1.86 2jovA16 VAL 9 HG13 -0.01 -0.00 -0.05 -0.04 0.97 0.87 2jovA16 VAL 9 HG23 0.01 0.00 -0.37 -0.04 0.95 0.54 2jovA16 VAL 10 H -0.01 0.71 0.28 -0.55 8.24 8.66 2jovA16 VAL 10 HA 0.02 0.22 1.00 -0.75 4.13 4.61 2jovA16 VAL 10 HB 0.00 -0.09 -0.09 -0.04 2.12 1.90 2jovA16 VAL 10 HG13 -0.00 0.01 -0.06 -0.04 0.97 0.88 2jovA16 VAL 10 HG23 -0.00 0.09 0.07 -0.04 0.95 1.07 2jovA16 ARG 11 H 0.05 0.24 0.23 -0.55 8.46 8.43 2jovA16 ARG 11 HA 0.10 0.08 0.72 -0.75 4.34 4.49 2jovA16 ARG 11 HB2 0.30 0.08 0.21 -0.04 1.90 2.45 2jovA16 ARG 11 HB3 0.23 0.09 0.11 -0.04 1.80 2.20 2jovA16 ARG 11 HG2 0.10 -0.00 0.04 -0.04 1.67 1.77 2jovA16 ARG 11 HG3 0.09 -0.07 0.06 -0.04 1.67 1.72 2jovA16 ARG 11 HD2 0.22 0.01 0.04 -0.04 3.22 3.45 2jovA16 ARG 11 HD3 0.11 -0.06 0.03 -0.04 3.22 3.26 2jovA16 VAL 12 H 0.11 0.81 0.41 -0.55 8.24 9.02 2jovA16 VAL 12 HA 0.09 0.18 0.76 -0.75 4.13 4.41 2jovA16 VAL 12 HB 0.17 0.19 -0.41 -0.04 2.12 2.02 2jovA16 VAL 12 HG13 0.07 0.02 -0.09 -0.04 0.97 0.93 2jovA16 VAL 12 HG23 0.08 -0.05 -0.32 -0.04 0.95 0.61 2jovA16 ARG 13 H 0.06 0.81 0.22 -0.55 8.46 9.00 2jovA16 ARG 13 HA 0.00 0.16 0.72 -0.75 4.34 4.47 2jovA16 ARG 13 HB2 -0.01 0.05 -0.27 -0.04 1.90 1.63 2jovA16 ARG 13 HB3 0.06 0.05 -0.30 -0.04 1.80 1.56 2jovA16 ARG 13 HG2 -0.01 -0.10 0.11 -0.04 1.67 1.64 2jovA16 ARG 13 HG3 -0.06 0.02 0.11 -0.04 1.67 1.70 2jovA16 ARG 13 HD2 -0.04 -0.04 0.01 -0.04 3.22 3.11 2jovA16 ARG 13 HD3 -0.16 0.02 -0.02 -0.04 3.22 3.02 2jovA16 GLY 14 H -0.00 0.18 0.18 -0.55 8.43 8.24 2jovA16 GLY 14 HA2 0.01 0.08 0.30 -0.51 4.01 3.89 2jovA16 GLY 14 HA3 0.01 -0.20 0.66 -0.51 4.01 3.98 2jovA16 SER 15 H 0.01 0.09 0.22 -0.55 8.46 8.23 2jovA16 SER 15 HA 0.01 0.11 0.33 -0.75 4.49 4.18 2jovA16 SER 15 HB2 0.01 0.03 0.15 -0.04 3.95 4.09 2jovA16 SER 15 HB3 0.01 0.03 0.21 -0.04 3.93 4.13 2jovA16 LYS 16 H 0.02 0.25 -0.97 -0.55 8.42 7.16 2jovA16 LYS 16 HA 0.03 0.05 0.38 -0.75 4.32 4.02 2jovA16 LYS 16 HB2 0.05 -0.05 0.12 -0.04 1.87 1.95 2jovA16 LYS 16 HB3 0.03 0.00 -0.32 -0.04 1.79 1.46 2jovA16 LYS 16 HG2 0.14 -0.04 -0.49 -0.04 1.46 1.03 2jovA16 LYS 16 HG3 0.05 0.19 -0.18 -0.04 1.46 1.48 2jovA16 LYS 16 HD2 0.02 -0.17 -0.31 -0.04 1.69 1.19 2jovA16 LYS 16 HD3 0.06 -0.01 -0.20 -0.04 1.68 1.50 2jovA16 LYS 16 HE2 0.00 -0.06 -0.21 -0.04 2.99 2.68 2jovA16 LYS 16 HE3 -0.06 -0.03 -0.22 -0.04 2.99 2.64 2jovA16 LYS 17 H 0.04 0.11 0.01 -0.55 8.42 8.03 2jovA16 LYS 17 HA 0.03 0.20 0.59 -0.75 4.32 4.39 2jovA16 LYS 17 HB2 0.00 -0.00 0.05 -0.04 1.87 1.87 2jovA16 LYS 17 HB3 -0.00 -0.04 0.19 -0.04 1.79 1.90 2jovA16 LYS 17 HG2 -0.03 -0.02 -0.14 -0.04 1.46 1.23 2jovA16 LYS 17 HG3 -0.01 0.07 -0.04 -0.04 1.46 1.43 2jovA16 LYS 17 HD2 -0.01 -0.00 -0.01 -0.04 1.69 1.62 2jovA16 LYS 17 HD3 -0.02 -0.03 0.00 -0.04 1.68 1.59 2jovA16 LYS 17 HE2 -0.03 -0.01 -0.04 -0.04 2.99 2.86 2jovA16 LYS 17 HE3 -0.02 0.03 -0.04 -0.04 2.99 2.93 2jovA16 TYR 18 H 0.12 0.47 -0.00 -0.55 8.29 8.32 2jovA16 TYR 18 HA -0.01 0.14 0.87 -0.75 4.56 4.81 2jovA16 TYR 18 HB2 -0.01 0.00 -0.22 -0.04 3.06 2.79 2jovA16 TYR 18 HB3 -0.00 0.04 -0.19 -0.04 2.98 2.78 2jovA16 TYR 18 HD2 -0.01 0.00 -0.19 -0.04 7.15 6.92 2jovA16 TYR 18 HE2 -0.02 0.09 0.04 -0.04 6.85 6.92 2jovA16 ASN 19 H -0.30 0.10 0.08 -0.55 8.53 7.87 2jovA16 ASN 19 HA 0.01 0.16 0.47 -0.75 4.76 4.64 2jovA16 ASN 19 HB2 -0.09 0.01 0.09 -0.04 2.88 2.85 2jovA16 ASN 19 HB3 -0.07 -0.07 0.21 -0.04 2.79 2.82 2jovA16 ASN 19 HD21 0.00 -0.00 -0.04 -0.04 7.03 6.94 2jovA16 ASN 19 HD22 -0.02 -0.01 -0.00 -0.04 7.74 7.66 2jovA16 VAL 20 H 0.12 0.13 0.15 -0.55 8.24 8.09 2jovA16 VAL 20 HA 0.10 0.25 0.98 -0.75 4.13 4.70 2jovA16 VAL 20 HB 0.05 0.02 -0.15 -0.04 2.12 1.99 2jovA16 VAL 20 HG13 0.05 -0.01 -0.26 -0.04 0.97 0.71 2jovA16 VAL 20 HG23 0.04 -0.02 -0.06 -0.04 0.95 0.87 2jovA16 VAL 21 H 0.05 0.85 0.26 -0.55 8.24 8.85 2jovA16 VAL 21 HA 0.01 0.19 0.91 -0.75 4.13 4.49 2jovA16 VAL 21 HB -0.09 0.02 -0.16 -0.04 2.12 1.85 2jovA16 VAL 21 HG13 -0.03 0.02 -0.06 -0.04 0.97 0.86 2jovA16 VAL 21 HG23 -0.12 0.02 -0.06 -0.04 0.95 0.75 2jovA16 PRO 22 HA -0.08 0.16 0.85 -0.51 4.44 4.87 2jovA16 PRO 22 HB2 -0.09 0.05 0.02 -0.04 2.28 2.22 2jovA16 PRO 22 HB3 -0.06 0.03 0.11 -0.04 2.02 2.05 2jovA16 PRO 22 HG2 -0.06 -0.07 0.11 -0.04 2.03 1.97 2jovA16 PRO 22 HG3 -0.03 0.06 0.06 -0.04 2.03 2.08 2jovA16 PRO 22 HD2 -0.04 0.07 0.24 -0.04 3.68 3.91 2jovA16 PRO 22 HD3 0.01 0.18 0.09 -0.04 3.65 3.88 2jovA16 VAL 23 H -0.15 0.69 0.34 -0.55 8.24 8.57 2jovA16 VAL 23 HA -0.11 0.15 1.02 -0.75 4.13 4.43 2jovA16 VAL 23 HB -0.11 0.01 -0.12 -0.04 2.12 1.85 2jovA16 VAL 23 HG13 -0.06 0.02 -0.28 -0.04 0.97 0.61 2jovA16 VAL 23 HG23 -0.19 -0.02 -0.30 -0.04 0.95 0.40 2jovA16 LYS 24 H -0.14 0.73 0.38 -0.55 8.42 8.83 2jovA16 LYS 24 HA -0.31 0.26 0.86 -0.75 4.32 4.38 2jovA16 LYS 24 HB2 -0.14 -0.01 0.07 -0.04 1.87 1.74 2jovA16 LYS 24 HB3 -0.17 0.03 -0.09 -0.04 1.79 1.52 2jovA16 LYS 24 HG2 -0.11 -0.04 -0.11 -0.04 1.46 1.17 2jovA16 LYS 24 HG3 -0.10 -0.04 -0.20 -0.04 1.46 1.09 2jovA16 LYS 24 HD2 -0.07 -0.02 -0.15 -0.04 1.69 1.40 2jovA16 LYS 24 HD3 -0.08 0.08 -0.17 -0.04 1.68 1.47 2jovA16 LYS 24 HE2 -0.10 0.01 -0.07 -0.04 2.99 2.78 2jovA16 LYS 24 HE3 -0.08 -0.03 -0.09 -0.04 2.99 2.74 2jovA16 SER 25 H -0.15 0.22 0.12 -0.55 8.46 8.10 2jovA16 SER 25 HA -0.06 0.17 0.99 -0.75 4.49 4.83 2jovA16 SER 25 HB2 -0.04 -0.10 0.11 -0.04 3.95 3.88 2jovA16 SER 25 HB3 -0.06 0.09 0.08 -0.04 3.93 4.00 2jovA16 ASN 26 H -0.05 0.35 0.23 -0.55 8.53 8.51 2jovA16 ASN 26 HA -0.04 0.13 0.55 -0.75 4.76 4.65 2jovA16 ASN 26 HB2 -0.03 0.03 0.13 -0.04 2.88 2.97 2jovA16 ASN 26 HB3 -0.04 0.03 0.10 -0.04 2.79 2.85 2jovA16 ASN 26 HD21 -0.02 0.03 -0.04 -0.04 7.03 6.96 2jovA16 ASN 26 HD22 -0.02 0.03 -0.19 -0.04 7.74 7.52 2jovA16 LYS 27 H -0.04 -0.00 -0.24 -0.55 8.42 7.58 2jovA16 LYS 27 HA -0.01 0.24 0.70 -0.75 4.32 4.50 2jovA16 LYS 27 HB2 -0.01 0.02 -0.14 -0.04 1.87 1.70 2jovA16 LYS 27 HB3 -0.02 -0.12 -0.05 -0.04 1.79 1.56 2jovA16 LYS 27 HG2 -0.00 0.14 -0.13 -0.04 1.46 1.44 2jovA16 LYS 27 HG3 -0.00 0.01 0.06 -0.04 1.46 1.49 2jovA16 LYS 27 HD2 0.00 -0.01 -0.02 -0.04 1.69 1.62 2jovA16 LYS 27 HD3 -0.00 -0.02 -0.05 -0.04 1.68 1.57 2jovA16 LYS 27 HE2 -0.01 -0.15 -0.34 -0.04 2.99 2.45 2jovA16 LYS 27 HE3 0.00 0.04 -0.08 -0.04 2.99 2.91 2jovA16 PRO 28 HA 0.04 0.01 0.12 -0.51 4.44 4.10 2jovA16 PRO 28 HB2 0.00 -0.02 -0.26 -0.04 2.28 1.97 2jovA16 PRO 28 HB3 0.01 0.02 -0.22 -0.04 2.02 1.79 2jovA16 PRO 28 HG2 0.00 0.02 0.02 -0.04 2.03 2.03 2jovA16 PRO 28 HG3 -0.01 0.06 0.00 -0.04 2.03 2.05 2jovA16 PRO 28 HD2 -0.00 0.11 0.18 -0.04 3.68 3.92 2jovA16 PRO 28 HD3 -0.00 0.16 0.03 -0.04 3.65 3.80 2jovA16 VAL 29 H 0.17 0.69 0.35 -0.55 8.24 8.90 2jovA16 VAL 29 HA 0.10 0.21 0.88 -0.75 4.13 4.56 2jovA16 VAL 29 HB 0.29 -0.06 0.13 -0.04 2.12 2.44 2jovA16 VAL 29 HG13 -0.15 0.04 -0.07 -0.04 0.97 0.75 2jovA16 VAL 29 HG23 0.38 -0.02 0.03 -0.04 0.95 1.31 2jovA16 GLU 30 H 0.16 0.11 0.16 -0.55 8.60 8.48 2jovA16 GLU 30 HA 0.00 0.22 0.62 -0.75 4.29 4.38 2jovA16 GLU 30 HB2 0.01 -0.11 0.14 -0.04 2.09 2.09 2jovA16 GLU 30 HB3 -0.04 0.11 0.14 -0.04 1.99 2.15 2jovA16 GLU 30 HG2 0.01 0.07 0.03 -0.04 2.34 2.41 2jovA16 GLU 30 HG3 0.06 -0.06 0.10 -0.04 2.34 2.40 2jovA16 ILE 31 H -0.14 0.48 0.37 -0.55 8.25 8.41 2jovA16 ILE 31 HA -1.55 0.04 0.63 -0.75 4.18 2.56 2jovA16 ILE 31 HB -0.62 -0.03 0.10 -0.04 1.89 1.30 2jovA16 ILE 31 HG12 -0.09 0.08 0.21 -0.04 1.49 1.64 2jovA16 ILE 31 HG13 -0.20 -0.03 -0.07 -0.04 1.21 0.86 2jovA16 ILE 31 HG23 -0.10 0.07 0.03 -0.04 0.93 0.88 2jovA16 ILE 31 HD13 -0.06 0.01 -0.04 -0.04 0.88 0.76 2jovA16 SER 32 H -1.10 0.19 0.15 -0.55 8.46 7.15 2jovA16 SER 32 HA -0.22 0.05 0.41 -0.75 4.49 3.97 2jovA16 SER 32 HB2 -0.18 0.27 0.23 -0.04 3.95 4.24 2jovA16 SER 32 HB3 -0.12 0.01 0.09 -0.04 3.93 3.87 2jovA16 LYS 33 H -0.26 0.56 -1.27 -0.55 8.42 6.89 2jovA16 LYS 33 HA -0.11 0.08 0.44 -0.75 4.32 3.98 2jovA16 LYS 33 HB2 -0.06 0.06 0.04 -0.04 1.87 1.88 2jovA16 LYS 33 HB3 0.06 0.31 0.02 -0.04 1.79 2.13 2jovA16 LYS 33 HG2 0.09 -0.01 0.06 -0.04 1.46 1.56 2jovA16 LYS 33 HG3 -0.06 -0.07 0.01 -0.04 1.46 1.29 2jovA16 LYS 33 HD2 -0.26 -0.08 0.12 -0.04 1.69 1.43 2jovA16 LYS 33 HD3 -0.11 0.05 0.06 -0.04 1.68 1.64 2jovA16 LYS 33 HE2 -0.31 -0.03 0.03 -0.04 2.99 2.64 2jovA16 LYS 33 HE3 -0.20 0.03 0.03 -0.04 2.99 2.80 2jovA16 TRP 34 H -0.13 0.07 -0.52 -0.55 7.97 6.85 2jovA16 TRP 34 HA -0.25 0.06 0.32 -0.75 4.62 4.00 2jovA16 TRP 34 HB2 0.12 -0.01 -0.00 -0.04 3.23 3.30 2jovA16 TRP 34 HB3 0.38 0.06 -0.03 -0.04 3.23 3.59 2jovA16 TRP 34 HD1 0.11 -0.02 -0.10 -0.04 7.22 7.16 2jovA16 TRP 34 HE1 0.12 0.12 -0.39 -0.04 10.20 10.01 2jovA16 TRP 34 HE3 0.14 0.04 0.02 -0.04 7.59 7.75 2jovA16 TRP 34 HZ2 0.09 -0.05 -0.24 -0.04 7.44 7.21 2jovA16 TRP 34 HZ3 0.08 0.05 0.02 -0.04 7.13 7.24 2jovA16 TRP 34 HH2 0.09 0.04 -0.02 -0.04 7.19 7.25 2jovA16 ILE 35 H 0.11 0.37 -0.36 -0.55 8.25 7.82 2jovA16 ILE 35 HA 0.13 0.06 0.29 -0.75 4.18 3.90 2jovA16 ILE 35 HB 0.00 0.15 0.12 -0.04 1.89 2.12 2jovA16 ILE 35 HG12 0.05 0.04 0.04 -0.04 1.49 1.58 2jovA16 ILE 35 HG13 0.12 0.00 0.03 -0.04 1.21 1.32 2jovA16 ILE 35 HG23 0.01 0.01 -0.11 -0.04 0.93 0.80 2jovA16 ILE 35 HD13 0.12 -0.01 0.06 -0.04 0.88 1.02 2jovA16 ASP 36 H -0.11 0.27 -0.34 -0.55 8.40 7.66 2jovA16 ASP 36 HA -0.12 0.09 0.39 -0.75 4.63 4.23 2jovA16 ASP 36 HB2 -0.21 -0.01 0.12 -0.04 2.71 2.56 2jovA16 ASP 36 HB3 -0.54 0.11 0.14 -0.04 2.70 2.37 2jovA16 PHE 37 H -0.33 0.33 -0.12 -0.55 8.34 7.67 2jovA16 PHE 37 HA -0.11 0.06 0.45 -0.75 4.62 4.26 2jovA16 PHE 37 HB2 -1.02 0.10 0.09 -0.04 3.15 2.28 2jovA16 PHE 37 HB3 -0.33 -0.03 -0.02 -0.04 3.06 2.65 2jovA16 PHE 37 HD2 -0.19 -0.01 -0.07 -0.04 7.28 6.97 2jovA16 PHE 37 HE2 -0.02 -0.06 -0.05 -0.04 7.38 7.22 2jovA16 PHE 37 HZ -0.02 0.01 0.00 -0.04 7.32 7.27 2jovA16 SER 38 H -0.02 0.58 -0.20 -0.55 8.46 8.27 2jovA16 SER 38 HA 0.29 0.01 0.38 -0.75 4.49 4.41 2jovA16 SER 38 HB2 0.36 0.01 0.01 -0.04 3.95 4.29 2jovA16 SER 38 HB3 0.14 0.10 0.07 -0.04 3.93 4.20 2jovA16 ASN 39 H 0.02 0.43 -0.32 -0.55 8.53 8.10 2jovA16 ASN 39 HA 0.02 0.04 0.49 -0.75 4.76 4.55 2jovA16 ASN 39 HB2 -0.03 0.18 0.23 -0.04 2.88 3.22 2jovA16 ASN 39 HB3 -0.02 -0.02 -0.03 -0.04 2.79 2.68 2jovA16 ASN 39 HD21 -0.01 0.48 0.02 -0.04 7.03 7.48 2jovA16 ASN 39 HD22 -0.00 -0.09 -0.03 -0.04 7.74 7.58 2jovA16 VAL 40 H 0.01 0.35 -0.21 -0.55 8.24 7.84 2jovA16 VAL 40 HA 0.00 0.06 0.45 -0.75 4.13 3.89 2jovA16 VAL 40 HB 0.09 0.12 0.16 -0.04 2.12 2.45 2jovA16 VAL 40 HG13 0.04 -0.01 -0.08 -0.04 0.97 0.88 2jovA16 VAL 40 HG23 -0.00 0.06 0.06 -0.04 0.95 1.03 2jovA16 LEU 41 H 0.09 0.54 -0.10 -0.55 8.37 8.35 2jovA16 LEU 41 HA 0.02 0.02 0.32 -0.75 4.35 3.96 2jovA16 LEU 41 HB2 0.13 0.08 0.07 -0.04 1.64 1.88 2jovA16 LEU 41 HB3 0.06 -0.03 0.02 -0.04 1.64 1.64 2jovA16 LEU 41 HG 0.20 0.22 -0.01 -0.04 1.64 2.02 2jovA16 LEU 41 HD13 0.28 -0.03 -0.18 -0.04 0.93 0.96 2jovA16 LEU 41 HD23 0.08 -0.02 -0.09 -0.04 0.89 0.82 2jovA16 SER 42 H 0.02 0.34 -0.53 -0.55 8.46 7.75 2jovA16 SER 42 HA -0.03 0.01 0.48 -0.75 4.49 4.20 2jovA16 SER 42 HB2 0.02 0.05 0.17 -0.04 3.95 4.14 2jovA16 SER 42 HB3 -0.01 0.20 0.13 -0.04 3.93 4.21 2jovA16 ARG 43 H -0.06 0.39 -0.55 -0.55 8.46 7.69 2jovA16 ARG 43 HA -0.16 0.13 0.75 -0.75 4.34 4.29 2jovA16 ARG 43 HB2 -0.05 0.15 0.12 -0.04 1.90 2.09 2jovA16 ARG 43 HB3 -0.06 -0.08 0.18 -0.04 1.80 1.80 2jovA16 ARG 43 HG2 -0.03 -0.04 -0.02 -0.04 1.67 1.54 2jovA16 ARG 43 HG3 -0.03 0.06 -0.09 -0.04 1.67 1.56 2jovA16 ARG 43 HD2 -0.01 -0.06 -0.01 -0.04 3.22 3.10 2jovA16 ARG 43 HD3 -0.02 0.03 0.02 -0.04 3.22 3.21 2jovA16 LEU 44 H -0.20 0.45 -0.40 -0.55 8.37 7.68 2jovA16 LEU 44 HA -0.13 0.11 0.86 -0.75 4.35 4.44 2jovA16 LEU 44 HB2 -0.04 0.01 -0.05 -0.04 1.64 1.52 2jovA16 LEU 44 HB3 -0.06 0.09 0.15 -0.04 1.64 1.78 2jovA16 LEU 44 HG -0.01 -0.02 -0.23 -0.04 1.64 1.33 2jovA16 LEU 44 HD13 -0.00 0.00 -0.02 -0.04 0.93 0.87 2jovA16 LEU 44 HD23 0.01 -0.02 -0.10 -0.04 0.89 0.73 2jovA16 TYR 45 H 0.00 0.16 0.06 -0.55 8.29 7.96 2jovA16 TYR 45 HA 0.02 0.38 0.76 -0.75 4.56 4.96 2jovA16 TYR 45 HB2 0.01 -0.06 0.11 -0.04 3.06 3.08 2jovA16 TYR 45 HB3 0.01 -0.01 -0.11 -0.04 2.98 2.83 2jovA16 TYR 45 HD2 0.02 0.01 -0.07 -0.04 7.15 7.07 2jovA16 TYR 45 HE2 0.01 -0.04 -0.04 -0.04 6.85 6.75 2jovA16 VAL 46 H 0.09 0.44 0.07 -0.55 8.24 8.30 2jovA16 VAL 46 HA 0.04 0.03 0.51 -0.75 4.13 3.95 2jovA16 VAL 46 HB 0.02 -0.06 0.03 -0.04 2.12 2.06 2jovA16 VAL 46 HG13 0.02 0.02 -0.02 -0.04 0.97 0.95 2jovA16 VAL 46 HG23 -0.01 0.03 -0.11 -0.04 0.95 0.82 2jovA16 GLY 47 H 0.03 0.10 0.22 -0.55 8.43 8.24 2jovA16 GLY 47 HA2 0.03 0.65 0.81 -0.51 4.01 4.99 2jovA16 GLY 47 HA3 0.02 -0.12 0.15 -0.51 4.01 3.55 2jovA16 VAL 48 H 0.01 -0.06 0.23 -0.55 8.24 7.86 2jovA16 VAL 48 HA -0.00 -0.09 0.40 -0.75 4.13 3.68 2jovA16 VAL 48 HB -0.01 0.28 0.12 -0.04 2.12 2.47 2jovA16 VAL 48 HG13 -0.01 0.03 -0.08 -0.04 0.97 0.87 2jovA16 VAL 48 HG23 0.00 -0.05 -0.11 -0.04 0.95 0.76 2jovA16 PRO 49 HA -0.06 0.01 0.48 -0.51 4.44 4.36 2jovA16 PRO 49 HB2 -0.03 -0.06 0.08 -0.04 2.28 2.23 2jovA16 PRO 49 HB3 -0.03 0.25 -0.08 -0.04 2.02 2.12 2jovA16 PRO 49 HG2 -0.00 -0.01 -0.05 -0.04 2.03 1.93 2jovA16 PRO 49 HG3 0.00 0.06 -0.17 -0.04 2.03 1.89 2jovA16 PRO 49 HD2 -0.01 0.08 0.15 -0.04 3.68 3.87 2jovA16 PRO 49 HD3 0.00 -0.06 -0.00 -0.04 3.65 3.55 2jovA16 THR 50 H -0.10 0.09 0.25 -0.55 8.28 7.97 2jovA16 THR 50 HA -0.05 0.17 0.88 -0.75 4.39 4.63 2jovA16 THR 50 HB -0.06 -0.02 0.10 -0.04 4.32 4.29 2jovA16 THR 50 HG23 -0.04 0.04 -0.15 -0.04 1.22 1.03 2jovA16 LYS 51 H -0.06 0.13 0.13 -0.55 8.42 8.07 2jovA16 LYS 51 HA -0.10 0.13 0.95 -0.75 4.32 4.55 2jovA16 LYS 51 HB2 -0.06 0.01 -0.12 -0.04 1.87 1.66 2jovA16 LYS 51 HB3 -0.05 0.05 -0.08 -0.04 1.79 1.67 2jovA16 LYS 51 HG2 -0.07 -0.03 0.04 -0.04 1.46 1.37 2jovA16 LYS 51 HG3 -0.09 -0.01 0.04 -0.04 1.46 1.36 2jovA16 LYS 51 HD2 -0.05 0.00 -0.05 -0.04 1.69 1.54 2jovA16 LYS 51 HD3 -0.04 0.03 -0.04 -0.04 1.68 1.59 2jovA16 LYS 51 HE2 -0.07 -0.01 -0.02 -0.04 2.99 2.86 2jovA16 LYS 51 HE3 -0.03 -0.00 -0.02 -0.04 2.99 2.90 2jovA16 SER 52 H -0.08 0.06 -0.08 -0.55 8.46 7.82 2jovA16 SER 52 HA -0.07 -0.05 0.20 -0.75 4.49 3.81 2jovA16 SER 52 HB2 -0.06 -0.00 -0.03 -0.04 3.95 3.82 2jovA16 SER 52 HB3 -0.08 0.23 -0.00 -0.04 3.93 4.04 2jovA16 GLY 53 H -0.06 0.67 0.43 -0.55 8.43 8.92 2jovA16 GLY 53 HA2 -0.05 -0.07 0.19 -0.51 4.01 3.58 2jovA16 GLY 53 HA3 -0.04 0.13 0.71 -0.51 4.01 4.31 2jovA16 ASN 54 H -0.05 0.40 0.26 -0.55 8.53 8.59 2jovA16 ASN 54 HA -0.03 0.11 0.74 -0.75 4.76 4.82 2jovA16 ASN 54 HB2 -0.04 0.03 0.04 -0.04 2.88 2.87 2jovA16 ASN 54 HB3 -0.05 0.05 0.12 -0.04 2.79 2.87 2jovA16 ASN 54 HD21 -0.05 -0.03 -0.05 -0.04 7.03 6.85 2jovA16 ASN 54 HD22 -0.04 0.08 -0.33 -0.04 7.74 7.41 2jovA16 VAL 55 H -0.02 0.17 0.15 -0.55 8.24 7.99 2jovA16 VAL 55 HA -0.03 0.17 0.54 -0.75 4.13 4.06 2jovA16 VAL 55 HB -0.01 0.02 0.05 -0.04 2.12 2.14 2jovA16 VAL 55 HG13 -0.01 -0.04 -0.37 -0.04 0.97 0.51 2jovA16 VAL 55 HG23 -0.02 0.02 -0.08 -0.04 0.95 0.83 2jovA16 VAL 56 H -0.02 0.67 0.37 -0.55 8.24 8.71 2jovA16 VAL 56 HA -0.00 0.21 0.89 -0.75 4.13 4.47 2jovA16 VAL 56 HB 0.00 -0.00 0.01 -0.04 2.12 2.09 2jovA16 VAL 56 HG13 -0.02 0.02 -0.09 -0.04 0.97 0.84 2jovA16 VAL 56 HG23 -0.00 0.05 -0.02 -0.04 0.95 0.94 2jovA16 CYS 57 H -0.00 0.23 0.16 -0.55 8.50 8.33 2jovA16 CYS 57 HA 0.01 0.25 0.84 -0.75 4.58 4.93 2jovA16 CYS 57 HB2 0.03 -0.12 0.19 -0.04 2.97 3.03 2jovA16 CYS 57 HB3 0.03 0.02 0.04 -0.04 2.97 3.02 2jovA16 LYS 58 H 0.01 0.30 -0.02 -0.55 8.42 8.15 2jovA16 LYS 58 HA -0.00 0.03 0.82 -0.75 4.32 4.41 2jovA16 LYS 58 HB2 -0.00 0.03 -0.04 -0.04 1.87 1.82 2jovA16 LYS 58 HB3 0.00 0.06 0.04 -0.04 1.79 1.85 2jovA16 LYS 58 HG2 -0.00 0.01 -0.17 -0.04 1.46 1.26 2jovA16 LYS 58 HG3 -0.01 -0.03 -0.01 -0.04 1.46 1.37 2jovA16 LYS 58 HD2 -0.01 0.02 -0.04 -0.04 1.69 1.63 2jovA16 LYS 58 HD3 -0.00 0.02 -0.06 -0.04 1.68 1.60 2jovA16 LYS 58 HE2 -0.01 0.00 -0.03 -0.04 2.99 2.91 2jovA16 LYS 58 HE3 -0.00 0.02 -0.03 -0.04 2.99 2.94 2jovA16 ASN 59 H -0.00 0.18 -0.04 -0.55 8.53 8.12 2jovA16 ASN 59 HA 0.01 -0.09 0.11 -0.75 4.76 4.04 2jovA16 ASN 59 HB2 0.01 0.01 -0.26 -0.04 2.88 2.60 2jovA16 ASN 59 HB3 0.01 0.16 0.16 -0.04 2.79 3.08 2jovA16 ASN 59 HD21 0.00 0.05 -0.04 -0.04 7.03 7.00 2jovA16 ASN 59 HD22 0.01 0.08 -0.04 -0.04 7.74 7.75 2jovA16 ILE 60 H 0.02 0.30 -0.25 -0.55 8.25 7.76 2jovA16 ILE 60 HA 0.04 0.12 0.01 -0.75 4.18 3.60 2jovA16 ILE 60 HB 0.05 0.01 -0.01 -0.04 1.89 1.90 2jovA16 ILE 60 HG12 0.15 0.02 -0.30 -0.04 1.49 1.31 2jovA16 ILE 60 HG13 0.08 0.05 -0.03 -0.04 1.21 1.27 2jovA16 ILE 60 HG23 0.07 0.04 0.02 -0.04 0.93 1.02 2jovA16 ILE 60 HD13 0.20 -0.01 -0.03 -0.04 0.88 1.00 2jovA16 MET 61 H 0.10 -0.04 -0.26 -0.55 8.47 7.73 2jovA16 MET 61 HA 0.05 0.31 0.90 -0.75 4.52 5.03 2jovA16 MET 61 HB2 0.22 -0.09 0.08 -0.04 2.15 2.33 2jovA16 MET 61 HB3 0.05 0.05 0.18 -0.04 2.03 2.27 2jovA16 MET 61 HG2 0.13 -0.07 -0.42 -0.04 2.63 2.22 2jovA16 MET 61 HG3 0.00 -0.02 -0.06 -0.04 2.56 2.44 2jovA16 MET 61 HE3 0.00 -0.01 -0.02 -0.04 2.10 2.03 2jovA16 ASN 62 H 0.04 0.62 -0.14 -0.55 8.53 8.50 2jovA16 ASN 62 HA 0.02 0.06 0.30 -0.75 4.76 4.39 2jovA16 ASN 62 HB2 0.02 0.01 0.13 -0.04 2.88 2.99 2jovA16 ASN 62 HB3 0.02 0.03 -0.07 -0.04 2.79 2.73 2jovA16 ASN 62 HD21 0.01 -0.02 -0.10 -0.04 7.03 6.89 2jovA16 ASN 62 HD22 0.01 -0.01 -0.07 -0.04 7.74 7.63 2jovA16 THR 63 H 0.07 -0.03 -0.99 -0.55 8.28 6.77 2jovA16 THR 63 HA 0.04 0.21 0.52 -0.75 4.39 4.41 2jovA16 THR 63 HB 0.12 0.12 0.06 -0.04 4.32 4.59 2jovA16 THR 63 HG23 0.09 -0.14 -0.08 -0.04 1.22 1.06 2jovA16 GLY 64 H 0.02 -0.02 -0.43 -0.55 8.43 7.45 2jovA16 GLY 64 HA2 0.01 0.01 0.21 -0.51 4.01 3.72 2jovA16 GLY 64 HA3 0.01 0.24 0.53 -0.51 4.01 4.28 2jovA16 VAL 65 H -0.01 -0.03 -0.56 -0.55 8.24 7.09 2jovA16 VAL 65 HA -0.04 0.14 0.63 -0.75 4.13 4.11 2jovA16 VAL 65 HB -0.14 -0.11 0.02 -0.04 2.12 1.84 2jovA16 VAL 65 HG13 -0.15 -0.04 -0.17 -0.04 0.97 0.57 2jovA16 VAL 65 HG23 -0.05 0.04 -0.15 -0.04 0.95 0.75 2jovA16 ASP 66 H -0.04 0.21 0.22 -0.55 8.40 8.25 2jovA16 ASP 66 HA -0.02 0.24 1.14 -0.75 4.63 5.24 2jovA16 ASP 66 HB2 -0.03 0.03 0.10 -0.04 2.71 2.77 2jovA16 ASP 66 HB3 -0.02 0.05 0.01 -0.04 2.70 2.70 2jovA16 ILE 67 H -0.02 0.54 0.28 -0.55 8.25 8.50 2jovA16 ILE 67 HA -0.04 0.26 0.77 -0.75 4.18 4.42 2jovA16 ILE 67 HB 0.01 -0.12 0.22 -0.04 1.89 1.96 2jovA16 ILE 67 HG12 -0.03 -0.00 0.03 -0.04 1.49 1.45 2jovA16 ILE 67 HG13 0.09 0.02 -0.04 -0.04 1.21 1.24 2jovA16 ILE 67 HG23 0.01 0.03 -0.16 -0.04 0.93 0.76 2jovA16 ILE 67 HD13 -0.01 -0.00 -0.19 -0.04 0.88 0.63 2jovA16 ILE 68 H -0.06 0.69 0.41 -0.55 8.25 8.73 2jovA16 ILE 68 HA -0.04 0.36 1.04 -0.75 4.18 4.78 2jovA16 ILE 68 HB -0.05 -0.02 -0.33 -0.04 1.89 1.45 2jovA16 ILE 68 HG12 -0.06 0.03 -0.03 -0.04 1.49 1.40 2jovA16 ILE 68 HG13 -0.07 -0.08 -0.17 -0.04 1.21 0.86 2jovA16 ILE 68 HG23 -0.04 0.01 -0.46 -0.04 0.93 0.40 2jovA16 ILE 68 HD13 -0.05 0.00 -0.13 -0.04 0.88 0.67 2jovA16 CYS 69 H -0.06 0.66 0.31 -0.55 8.50 8.87 2jovA16 CYS 69 HA -0.08 0.18 1.01 -0.75 4.58 4.93 2jovA16 CYS 69 HB2 -0.08 0.03 0.04 -0.04 2.97 2.92 2jovA16 CYS 69 HB3 -0.08 0.08 -0.01 -0.04 2.97 2.92 2jovA16 THR 70 H -0.09 0.46 0.23 -0.55 8.28 8.33 2jovA16 THR 70 HA -0.07 -0.05 0.82 -0.75 4.39 4.33 2jovA16 THR 70 HB -0.07 0.01 -0.06 -0.04 4.32 4.16 2jovA16 THR 70 HG23 -0.08 0.03 -0.08 -0.04 1.22 1.05 2jovA16 LYS 71 H -0.10 0.09 -0.27 -0.55 8.42 7.59 2jovA16 LYS 71 HA -0.10 0.14 0.73 -0.75 4.32 4.34 2jovA16 LYS 71 HB2 -0.13 -0.02 0.06 -0.04 1.87 1.74 2jovA16 LYS 71 HB3 -0.19 0.07 -0.15 -0.04 1.79 1.48 2jovA16 LYS 71 HG2 -0.07 -0.03 -0.06 -0.04 1.46 1.26 2jovA16 LYS 71 HG3 -0.06 0.03 0.05 -0.04 1.46 1.44 2jovA16 LYS 71 HD2 -0.05 0.05 0.00 -0.04 1.69 1.65 2jovA16 LYS 71 HD3 -0.08 -0.03 0.08 -0.04 1.68 1.62 2jovA16 LYS 71 HE2 -0.04 -0.01 -0.01 -0.04 2.99 2.89 2jovA16 LYS 71 HE3 0.00 0.00 0.02 -0.04 2.99 2.97 2jovA16 ASN 72 H -0.13 0.16 0.10 -0.55 8.53 8.12 2jovA16 ASN 72 HA -0.13 0.20 0.95 -0.75 4.76 5.02 2jovA16 ASN 72 HB2 -0.15 -0.01 0.20 -0.04 2.88 2.88 2jovA16 ASN 72 HB3 -0.16 0.05 0.02 -0.04 2.79 2.66 2jovA16 ASN 72 HD21 -0.10 0.01 0.02 -0.04 7.03 6.92 2jovA16 ASN 72 HD22 -0.13 0.04 0.00 -0.04 7.74 7.61 2jovA16 LEU 73 H -0.16 0.90 0.23 -0.55 8.37 8.79 2jovA16 LEU 73 HA -0.23 0.15 0.79 -0.75 4.35 4.31 2jovA16 LEU 73 HB2 -0.19 -0.23 0.24 -0.04 1.64 1.41 2jovA16 LEU 73 HB3 -0.33 0.05 -0.00 -0.04 1.64 1.31 2jovA16 LEU 73 HG -0.30 0.08 -0.19 -0.04 1.64 1.20 2jovA16 LEU 73 HD13 -0.42 -0.00 -0.12 -0.04 0.93 0.35 2jovA16 LEU 73 HD23 -0.96 -0.01 -0.30 -0.04 0.89 -0.42 2jovA16 PRO 74 HA -0.04 0.14 0.57 -0.51 4.44 4.60 2jovA16 PRO 74 HB2 0.08 0.02 0.05 -0.04 2.28 2.39 2jovA16 PRO 74 HB3 -0.13 0.01 0.00 -0.04 2.02 1.87 2jovA16 PRO 74 HG2 0.08 0.05 -0.09 -0.04 2.03 2.04 2jovA16 PRO 74 HG3 -0.04 0.05 0.01 -0.04 2.03 2.00 2jovA16 PRO 74 HD2 0.05 0.02 0.16 -0.04 3.68 3.88 2jovA16 PRO 74 HD3 -0.08 0.43 0.26 -0.04 3.65 4.23 2jovA16 LYS 75 H 0.04 0.15 0.08 -0.55 8.42 8.13 2jovA16 LYS 75 HA 0.04 0.14 0.98 -0.75 4.32 4.73 2jovA16 LYS 75 HB2 0.03 -0.03 0.20 -0.04 1.87 2.02 2jovA16 LYS 75 HB3 0.02 0.01 0.07 -0.04 1.79 1.85 2jovA16 LYS 75 HG2 0.02 0.08 -0.04 -0.04 1.46 1.47 2jovA16 LYS 75 HG3 0.01 -0.03 -0.08 -0.04 1.46 1.32 2jovA16 LYS 75 HD2 0.01 -0.01 0.02 -0.04 1.69 1.66 2jovA16 LYS 75 HD3 0.01 -0.04 0.04 -0.04 1.68 1.64 2jovA16 LYS 75 HE2 0.01 0.32 0.13 -0.04 2.99 3.41 2jovA16 LYS 75 HE3 0.01 -0.07 0.06 -0.04 2.99 2.95 2jovA16 ASP 76 H 0.06 0.18 -0.01 -0.55 8.40 8.08 2jovA16 ASP 76 HA 0.04 0.05 0.28 -0.75 4.63 4.24 2jovA16 ASP 76 HB2 0.02 0.20 -0.15 -0.04 2.71 2.74 2jovA16 ASP 76 HB3 0.02 -0.09 0.11 -0.04 2.70 2.69 2jovA16 SER 77 H 0.02 0.14 0.07 -0.55 8.46 8.15 2jovA16 SER 77 HA 0.04 0.19 0.88 -0.75 4.49 4.85 2jovA16 SER 77 HB2 0.01 0.01 0.05 -0.04 3.95 3.98 2jovA16 SER 77 HB3 0.02 0.03 0.03 -0.04 3.93 3.97 2jovA16 LEU 78 H 0.00 0.32 0.01 -0.55 8.37 8.16 2jovA16 LEU 78 HA -0.01 0.17 0.84 -0.75 4.35 4.59 2jovA16 LEU 78 HB2 -0.03 0.00 0.06 -0.04 1.64 1.63 2jovA16 LEU 78 HB3 -0.02 -0.03 0.07 -0.04 1.64 1.62 2jovA16 LEU 78 HG 0.02 0.19 -0.09 -0.04 1.64 1.71 2jovA16 LEU 78 HD13 0.02 -0.02 0.03 -0.04 0.93 0.91 2jovA16 LEU 78 HD23 0.00 -0.00 -0.06 -0.04 0.89 0.79 2jovA16 GLU 79 H -0.14 0.20 0.12 -0.55 8.60 8.22 2jovA16 GLU 79 HA -0.05 0.12 0.53 -0.75 4.29 4.13 2jovA16 GLU 79 HB2 -0.19 0.06 -0.41 -0.04 2.09 1.51 2jovA16 GLU 79 HB3 -0.49 -0.05 -0.07 -0.04 1.99 1.33 2jovA16 GLU 79 HG2 -0.02 0.14 0.15 -0.04 2.34 2.57 2jovA16 GLU 79 HG3 -0.06 0.02 0.01 -0.04 2.34 2.28 2jovA16 HIS 80 H 0.17 0.17 0.14 -0.55 8.41 8.34 2jovA16 HIS 80 HA -0.01 0.10 0.49 -0.75 4.63 4.45 2jovA16 HIS 80 HB2 0.01 0.02 0.14 -0.04 3.26 3.39 2jovA16 HIS 80 HB3 -0.02 -0.04 0.12 -0.04 3.20 3.22 2jovA16 HIS 80 HD2 0.03 -0.05 -0.01 -0.04 6.97 6.90 2jovA16 HIS 80 HE1 0.06 -0.04 -0.05 -0.04 7.75 7.68 2jovA16 HIS 81 H -0.41 -0.11 -0.28 -0.55 8.41 7.06 2jovA16 HIS 81 HA -0.34 -0.01 0.25 -0.75 4.63 3.77 2jovA16 HIS 81 HB2 -0.16 0.28 -0.03 -0.04 3.26 3.32 2jovA16 HIS 81 HB3 -0.21 -0.04 0.05 -0.04 3.20 2.95 2jovA16 HIS 81 HD2 -0.16 -0.01 -0.02 -0.04 6.97 6.73 2jovA16 HIS 81 HE1 -0.03 0.01 0.02 -0.04 7.75 7.70 2jovA16 HIS 82 H -0.40 0.22 0.10 -0.55 8.41 7.79 2jovA16 HIS 82 HA -0.09 0.09 0.72 -0.75 4.63 4.60 2jovA16 HIS 82 HB2 0.00 0.10 0.00 -0.04 3.26 3.33 2jovA16 HIS 82 HB3 -0.08 0.04 -0.08 -0.04 3.20 3.04 2jovA16 HIS 82 HD2 0.05 0.13 0.00 -0.04 6.97 7.11 2jovA16 HIS 82 HE1 0.00 -0.00 -0.02 -0.04 7.75 7.69 2jovA16 HIS 83 H 0.04 0.13 0.14 -0.55 8.41 8.17 2jovA16 HIS 83 HA 0.01 0.20 0.86 -0.75 4.63 4.95 2jovA16 HIS 83 HB2 -0.09 0.01 0.06 -0.04 3.26 3.21 2jovA16 HIS 83 HB3 -0.23 -0.02 0.05 -0.04 3.20 2.96 2jovA16 HIS 83 HD2 0.00 0.03 0.12 -0.04 6.97 7.08 2jovA16 HIS 83 HE1 0.03 -0.01 0.01 -0.04 7.75 7.74 2jovA16 HIS 84 H 0.04 -0.09 0.02 -0.55 8.41 7.84 2jovA16 HIS 84 HA -0.03 0.25 0.82 -0.75 4.63 4.91 2jovA16 HIS 84 HB2 0.04 -0.01 0.03 -0.04 3.26 3.28 2jovA16 HIS 84 HB3 0.02 -0.04 0.15 -0.04 3.20 3.28 2jovA16 HIS 84 HD2 -0.17 0.17 -0.22 -0.04 6.97 6.70 2jovA16 HIS 84 HE1 0.04 0.01 -0.01 -0.04 7.75 7.74 2jovA16 HIS 85 H 0.17 0.19 0.02 -0.55 8.41 8.24 2jovA16 HIS 85 HA -0.06 0.29 0.71 -0.75 4.63 4.82 2jovA16 HIS 85 HB2 -0.00 0.06 -0.09 -0.04 3.26 3.18 2jovA16 HIS 85 HB3 -0.02 -0.00 0.06 -0.04 3.20 3.19 2jovA16 HIS 85 HD2 -0.04 0.04 -0.01 -0.04 6.97 6.92 2jovA16 HIS 85 HE1 -0.02 -0.00 0.00 -0.04 7.75 7.68