============================================================================= 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 -22.734 -5.439 2.199 -99.200 -91.000 PHE 6 1.000 -9.093 -1.629 -1.349 -99.200 -91.000 TYR 18 0.840 9.562 -5.713 1.490 -99.200 -91.000 TRP 34 1.040 -12.563 -4.975 -1.870 -99.200 -91.000 TRP6 34 1.020 -11.533 -6.497 -3.350 -99.200 -91.000 PHE 37 1.000 -12.019 2.597 -2.837 -99.200 -91.000 TYR 45 0.840 2.101 -2.710 -11.636 -99.200 -91.000 HIS 80 0.900 30.131 0.391 -4.970 -99.200 -91.000 HIS 81 0.900 32.534 8.593 0.864 -99.200 -91.000 HIS 82 0.900 36.241 2.054 3.691 -99.200 -91.000 HIS 83 0.900 36.588 -1.362 -3.846 -99.200 -91.000 HIS 84 0.900 40.747 5.827 -5.544 -99.200 -91.000 HIS 85 0.900 41.867 7.139 2.100 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jovA19 MET 1 HA 0.04 -0.11 0.23 -0.75 4.52 3.93 2jovA19 MET 1 HB2 0.02 0.00 0.08 -0.04 2.15 2.21 2jovA19 MET 1 HB3 0.03 0.01 0.15 -0.04 2.03 2.18 2jovA19 MET 1 HG2 0.03 0.01 -0.08 -0.04 2.63 2.54 2jovA19 MET 1 HG3 0.02 -0.01 0.01 -0.04 2.56 2.53 2jovA19 MET 1 HE3 0.00 0.00 -0.00 -0.04 2.10 2.06 2jovA19 HIS 2 H 0.09 0.06 0.11 -0.55 8.41 8.14 2jovA19 HIS 2 HA -0.01 0.22 0.71 -0.75 4.63 4.79 2jovA19 HIS 2 HB2 -0.00 0.10 -0.19 -0.04 3.26 3.12 2jovA19 HIS 2 HB3 0.00 -0.09 0.05 -0.04 3.20 3.12 2jovA19 HIS 2 HD2 0.00 -0.11 0.05 -0.04 6.97 6.87 2jovA19 HIS 2 HE1 -0.03 0.01 0.02 -0.04 7.75 7.71 2jovA19 LYS 3 H 0.03 0.10 0.09 -0.55 8.42 8.08 2jovA19 LYS 3 HA -0.02 0.06 0.91 -0.75 4.32 4.51 2jovA19 LYS 3 HB2 0.01 0.02 -0.03 -0.04 1.87 1.83 2jovA19 LYS 3 HB3 0.00 0.07 -0.38 -0.04 1.79 1.44 2jovA19 LYS 3 HG2 0.03 -0.08 -0.19 -0.04 1.46 1.17 2jovA19 LYS 3 HG3 0.04 -0.10 -0.11 -0.04 1.46 1.25 2jovA19 LYS 3 HD2 0.02 0.03 -0.07 -0.04 1.69 1.63 2jovA19 LYS 3 HD3 0.02 0.10 -0.15 -0.04 1.68 1.60 2jovA19 LYS 3 HE2 0.03 -0.06 -0.03 -0.04 2.99 2.89 2jovA19 LYS 3 HE3 0.03 0.00 -0.03 -0.04 2.99 2.95 2jovA19 ASP 4 H -0.01 0.67 0.31 -0.55 8.40 8.82 2jovA19 ASP 4 HA -0.01 0.19 0.82 -0.75 4.63 4.87 2jovA19 ASP 4 HB2 -0.06 0.05 -0.26 -0.04 2.71 2.39 2jovA19 ASP 4 HB3 -0.01 -0.02 -0.08 -0.04 2.70 2.55 2jovA19 ILE 5 H 0.01 0.18 0.11 -0.55 8.25 8.01 2jovA19 ILE 5 HA 0.05 0.06 0.68 -0.75 4.18 4.22 2jovA19 ILE 5 HB 0.01 -0.02 0.14 -0.04 1.89 1.99 2jovA19 ILE 5 HG12 0.01 -0.08 0.01 -0.04 1.49 1.39 2jovA19 ILE 5 HG13 0.01 0.04 -0.01 -0.04 1.21 1.21 2jovA19 ILE 5 HG23 0.02 0.06 -0.16 -0.04 0.93 0.82 2jovA19 ILE 5 HD13 0.02 0.07 -0.23 -0.04 0.88 0.70 2jovA19 PHE 6 H 0.14 0.17 0.20 -0.55 8.34 8.30 2jovA19 PHE 6 HA 0.15 0.04 0.42 -0.75 4.62 4.47 2jovA19 PHE 6 HB2 -0.25 0.03 0.06 -0.04 3.15 2.95 2jovA19 PHE 6 HB3 -0.12 -0.06 0.12 -0.04 3.06 2.97 2jovA19 PHE 6 HD2 -0.30 -0.03 -0.13 -0.04 7.28 6.78 2jovA19 PHE 6 HE2 -0.88 0.04 -0.14 -0.04 7.38 6.36 2jovA19 PHE 6 HZ -0.36 0.01 -0.32 -0.04 7.32 6.61 2jovA19 THR 7 H -0.02 0.20 0.26 -0.55 8.28 8.17 2jovA19 THR 7 HA -0.23 0.25 1.15 -0.75 4.39 4.80 2jovA19 THR 7 HB -0.03 -0.03 0.17 -0.04 4.32 4.39 2jovA19 THR 7 HG23 -0.06 -0.00 -0.04 -0.04 1.22 1.08 2jovA19 SER 8 H -0.30 0.80 0.34 -0.55 8.46 8.75 2jovA19 SER 8 HA -0.09 0.12 0.58 -0.75 4.49 4.35 2jovA19 SER 8 HB2 -0.56 0.03 -0.25 -0.04 3.95 3.13 2jovA19 SER 8 HB3 -0.40 0.02 -0.04 -0.04 3.93 3.48 2jovA19 VAL 9 H -0.10 0.23 0.20 -0.55 8.24 8.02 2jovA19 VAL 9 HA -0.08 0.13 1.04 -0.75 4.13 4.46 2jovA19 VAL 9 HB -0.06 0.06 -0.12 -0.04 2.12 1.96 2jovA19 VAL 9 HG13 -0.05 -0.02 -0.24 -0.04 0.97 0.63 2jovA19 VAL 9 HG23 -0.04 -0.01 -0.06 -0.04 0.95 0.81 2jovA19 VAL 10 H -0.08 0.73 0.32 -0.55 8.24 8.66 2jovA19 VAL 10 HA -0.11 0.20 0.98 -0.75 4.13 4.44 2jovA19 VAL 10 HB -0.05 -0.05 -0.07 -0.04 2.12 1.91 2jovA19 VAL 10 HG13 -0.07 0.03 -0.11 -0.04 0.97 0.79 2jovA19 VAL 10 HG23 -0.09 0.05 0.08 -0.04 0.95 0.96 2jovA19 ARG 11 H -0.27 0.19 0.18 -0.55 8.46 8.00 2jovA19 ARG 11 HA -0.18 0.13 0.74 -0.75 4.34 4.28 2jovA19 ARG 11 HB2 -1.26 -0.05 0.17 -0.04 1.90 0.72 2jovA19 ARG 11 HB3 -0.55 0.08 0.02 -0.04 1.80 1.32 2jovA19 ARG 11 HG2 -0.39 -0.05 0.05 -0.04 1.67 1.24 2jovA19 ARG 11 HG3 -0.72 0.07 0.02 -0.04 1.67 1.00 2jovA19 ARG 11 HD2 -0.11 0.03 -0.04 -0.04 3.22 3.06 2jovA19 ARG 11 HD3 -0.15 0.00 -0.15 -0.04 3.22 2.88 2jovA19 VAL 12 H -0.06 0.74 0.35 -0.55 8.24 8.72 2jovA19 VAL 12 HA -0.02 0.49 0.69 -0.75 4.13 4.53 2jovA19 VAL 12 HB 0.03 -0.05 -0.23 -0.04 2.12 1.84 2jovA19 VAL 12 HG13 0.02 -0.01 -0.24 -0.04 0.97 0.71 2jovA19 VAL 12 HG23 -0.06 -0.00 -0.21 -0.04 0.95 0.64 2jovA19 ARG 13 H 0.04 0.28 -0.73 -0.55 8.46 7.49 2jovA19 ARG 13 HA 0.06 0.17 0.84 -0.75 4.34 4.67 2jovA19 ARG 13 HB2 0.17 0.01 -0.28 -0.04 1.90 1.76 2jovA19 ARG 13 HB3 0.12 0.08 -0.14 -0.04 1.80 1.83 2jovA19 ARG 13 HG2 0.06 -0.01 -0.27 -0.04 1.67 1.40 2jovA19 ARG 13 HG3 0.07 -0.00 -0.05 -0.04 1.67 1.65 2jovA19 ARG 13 HD2 0.09 -0.01 -0.06 -0.04 3.22 3.19 2jovA19 ARG 13 HD3 0.07 0.08 -0.04 -0.04 3.22 3.28 2jovA19 GLY 14 H 0.04 0.33 0.08 -0.55 8.43 8.33 2jovA19 GLY 14 HA2 0.03 0.05 0.42 -0.51 4.01 4.00 2jovA19 GLY 14 HA3 0.03 0.38 0.40 -0.51 4.01 4.31 2jovA19 SER 15 H 0.02 0.22 0.13 -0.55 8.46 8.29 2jovA19 SER 15 HA 0.02 0.08 0.56 -0.75 4.49 4.40 2jovA19 SER 15 HB2 0.02 -0.01 0.13 -0.04 3.95 4.05 2jovA19 SER 15 HB3 0.02 0.02 0.23 -0.04 3.93 4.16 2jovA19 LYS 16 H 0.03 0.38 0.30 -0.55 8.42 8.57 2jovA19 LYS 16 HA 0.03 0.06 0.28 -0.75 4.32 3.94 2jovA19 LYS 16 HB2 0.11 -0.17 -0.09 -0.04 1.87 1.68 2jovA19 LYS 16 HB3 0.07 0.15 -0.14 -0.04 1.79 1.83 2jovA19 LYS 16 HG2 0.09 -0.04 -0.48 -0.04 1.46 0.99 2jovA19 LYS 16 HG3 0.05 -0.05 -1.01 -0.04 1.46 0.41 2jovA19 LYS 16 HD2 0.05 0.09 -0.23 -0.04 1.69 1.56 2jovA19 LYS 16 HD3 0.11 -0.19 -0.34 -0.04 1.68 1.22 2jovA19 LYS 16 HE2 0.08 -0.08 -0.44 -0.04 2.99 2.52 2jovA19 LYS 16 HE3 0.05 -0.19 -0.39 -0.04 2.99 2.43 2jovA19 LYS 17 H 0.02 0.22 -0.06 -0.55 8.42 8.04 2jovA19 LYS 17 HA -0.06 0.20 0.87 -0.75 4.32 4.58 2jovA19 LYS 17 HB2 -0.19 0.07 0.22 -0.04 1.87 1.93 2jovA19 LYS 17 HB3 -0.17 -0.01 0.16 -0.04 1.79 1.73 2jovA19 LYS 17 HG2 -0.05 0.08 -0.02 -0.04 1.46 1.43 2jovA19 LYS 17 HG3 -0.04 -0.07 -0.25 -0.04 1.46 1.06 2jovA19 LYS 17 HD2 -0.07 0.01 0.03 -0.04 1.69 1.62 2jovA19 LYS 17 HD3 -0.07 -0.01 0.03 -0.04 1.68 1.59 2jovA19 LYS 17 HE2 -0.02 0.02 -0.02 -0.04 2.99 2.92 2jovA19 LYS 17 HE3 -0.02 -0.03 -0.04 -0.04 2.99 2.86 2jovA19 TYR 18 H 0.05 0.35 -0.07 -0.55 8.29 8.07 2jovA19 TYR 18 HA 0.00 0.10 0.47 -0.75 4.56 4.38 2jovA19 TYR 18 HB2 -0.00 -0.05 -0.27 -0.04 3.06 2.69 2jovA19 TYR 18 HB3 -0.01 -0.07 -0.08 -0.04 2.98 2.79 2jovA19 TYR 18 HD2 -0.00 -0.13 -0.03 -0.04 7.15 6.95 2jovA19 TYR 18 HE2 -0.00 0.00 0.15 -0.04 6.85 6.96 2jovA19 ASN 19 H 0.21 0.07 0.13 -0.55 8.53 8.40 2jovA19 ASN 19 HA 0.07 0.34 0.89 -0.75 4.76 5.30 2jovA19 ASN 19 HB2 0.06 0.01 -0.12 -0.04 2.88 2.79 2jovA19 ASN 19 HB3 0.05 -0.04 0.09 -0.04 2.79 2.85 2jovA19 ASN 19 HD21 0.05 -0.02 0.02 -0.04 7.03 7.04 2jovA19 ASN 19 HD22 0.04 0.05 0.04 -0.04 7.74 7.83 2jovA19 VAL 20 H 0.06 0.09 0.23 -0.55 8.24 8.07 2jovA19 VAL 20 HA -0.05 0.26 1.04 -0.75 4.13 4.62 2jovA19 VAL 20 HB -0.04 0.02 -0.05 -0.04 2.12 2.01 2jovA19 VAL 20 HG13 -0.03 -0.00 -0.18 -0.04 0.97 0.72 2jovA19 VAL 20 HG23 0.01 -0.01 0.03 -0.04 0.95 0.94 2jovA19 VAL 21 H -0.08 0.60 0.28 -0.55 8.24 8.48 2jovA19 VAL 21 HA -0.16 0.23 0.99 -0.75 4.13 4.44 2jovA19 VAL 21 HB -0.21 -0.04 -0.19 -0.04 2.12 1.64 2jovA19 VAL 21 HG13 -0.10 0.02 -0.13 -0.04 0.97 0.72 2jovA19 VAL 21 HG23 -0.26 0.03 -0.03 -0.04 0.95 0.66 2jovA19 PRO 22 HA -0.07 0.17 0.75 -0.51 4.44 4.78 2jovA19 PRO 22 HB2 -0.06 0.02 0.01 -0.04 2.28 2.21 2jovA19 PRO 22 HB3 -0.06 0.05 0.11 -0.04 2.02 2.09 2jovA19 PRO 22 HG2 -0.08 -0.09 0.14 -0.04 2.03 1.96 2jovA19 PRO 22 HG3 -0.06 0.08 0.09 -0.04 2.03 2.10 2jovA19 PRO 22 HD2 -0.15 0.07 0.27 -0.04 3.68 3.83 2jovA19 PRO 22 HD3 -0.09 0.19 0.19 -0.04 3.65 3.90 2jovA19 VAL 23 H -0.09 0.86 0.44 -0.55 8.24 8.89 2jovA19 VAL 23 HA -0.04 0.09 1.01 -0.75 4.13 4.43 2jovA19 VAL 23 HB -0.05 0.02 -0.23 -0.04 2.12 1.82 2jovA19 VAL 23 HG13 -0.06 -0.02 -0.33 -0.04 0.97 0.51 2jovA19 VAL 23 HG23 0.02 0.01 -0.26 -0.04 0.95 0.67 2jovA19 LYS 24 H -0.00 0.70 0.34 -0.55 8.42 8.90 2jovA19 LYS 24 HA -0.07 0.41 1.04 -0.75 4.32 4.94 2jovA19 LYS 24 HB2 -0.00 -0.03 0.04 -0.04 1.87 1.84 2jovA19 LYS 24 HB3 -0.05 -0.00 -0.09 -0.04 1.79 1.61 2jovA19 LYS 24 HG2 -0.02 -0.02 -0.13 -0.04 1.46 1.25 2jovA19 LYS 24 HG3 -0.02 -0.02 -0.01 -0.04 1.46 1.37 2jovA19 LYS 24 HD2 -0.00 -0.06 -0.23 -0.04 1.69 1.36 2jovA19 LYS 24 HD3 0.02 -0.05 -0.55 -0.04 1.68 1.06 2jovA19 LYS 24 HE2 0.01 0.10 -0.17 -0.04 2.99 2.90 2jovA19 LYS 24 HE3 -0.00 -0.05 -0.12 -0.04 2.99 2.78 2jovA19 SER 25 H 0.06 0.25 0.12 -0.55 8.46 8.34 2jovA19 SER 25 HA 0.10 0.09 1.00 -0.75 4.49 4.93 2jovA19 SER 25 HB2 0.08 0.05 0.09 -0.04 3.95 4.12 2jovA19 SER 25 HB3 0.20 -0.01 0.07 -0.04 3.93 4.15 2jovA19 ASN 26 H 0.05 0.39 0.28 -0.55 8.53 8.70 2jovA19 ASN 26 HA 0.02 0.07 0.48 -0.75 4.76 4.58 2jovA19 ASN 26 HB2 0.02 0.03 0.15 -0.04 2.88 3.03 2jovA19 ASN 26 HB3 0.03 -0.07 0.28 -0.04 2.79 2.99 2jovA19 ASN 26 HD21 0.02 -0.14 0.07 -0.04 7.03 6.94 2jovA19 ASN 26 HD22 0.01 0.03 -0.02 -0.04 7.74 7.72 2jovA19 LYS 27 H 0.04 -0.00 -0.17 -0.55 8.42 7.73 2jovA19 LYS 27 HA 0.02 0.26 0.81 -0.75 4.32 4.65 2jovA19 LYS 27 HB2 0.02 -0.04 -0.05 -0.04 1.87 1.76 2jovA19 LYS 27 HB3 0.03 -0.09 -0.01 -0.04 1.79 1.68 2jovA19 LYS 27 HG2 0.02 0.12 -0.11 -0.04 1.46 1.45 2jovA19 LYS 27 HG3 0.02 0.00 0.04 -0.04 1.46 1.48 2jovA19 LYS 27 HD2 0.02 0.07 -0.07 -0.04 1.69 1.67 2jovA19 LYS 27 HD3 0.02 -0.03 -0.00 -0.04 1.68 1.62 2jovA19 LYS 27 HE2 0.01 -0.03 0.01 -0.04 2.99 2.95 2jovA19 LYS 27 HE3 0.02 -0.11 0.03 -0.04 2.99 2.89 2jovA19 PRO 28 HA 0.01 0.01 0.20 -0.51 4.44 4.16 2jovA19 PRO 28 HB2 0.01 -0.00 -0.19 -0.04 2.28 2.05 2jovA19 PRO 28 HB3 0.01 0.01 -0.10 -0.04 2.02 1.90 2jovA19 PRO 28 HG2 0.01 0.02 0.07 -0.04 2.03 2.09 2jovA19 PRO 28 HG3 0.01 0.06 0.03 -0.04 2.03 2.09 2jovA19 PRO 28 HD2 0.01 0.09 0.21 -0.04 3.68 3.95 2jovA19 PRO 28 HD3 0.01 0.19 0.14 -0.04 3.65 3.95 2jovA19 VAL 29 H -0.00 0.57 0.32 -0.55 8.24 8.58 2jovA19 VAL 29 HA -0.03 0.21 0.90 -0.75 4.13 4.46 2jovA19 VAL 29 HB -0.09 0.08 -0.08 -0.04 2.12 1.99 2jovA19 VAL 29 HG13 -0.23 -0.03 0.02 -0.04 0.97 0.68 2jovA19 VAL 29 HG23 -0.30 0.03 0.02 -0.04 0.95 0.66 2jovA19 GLU 30 H -0.03 0.19 0.16 -0.55 8.60 8.38 2jovA19 GLU 30 HA 0.01 0.11 0.59 -0.75 4.29 4.24 2jovA19 GLU 30 HB2 0.03 -0.02 0.17 -0.04 2.09 2.23 2jovA19 GLU 30 HB3 0.05 -0.03 0.10 -0.04 1.99 2.08 2jovA19 GLU 30 HG2 0.04 0.05 0.03 -0.04 2.34 2.41 2jovA19 GLU 30 HG3 0.02 0.01 0.13 -0.04 2.34 2.47 2jovA19 ILE 31 H -0.02 0.42 0.36 -0.55 8.25 8.46 2jovA19 ILE 31 HA 0.18 0.09 0.52 -0.75 4.18 4.22 2jovA19 ILE 31 HB -0.10 -0.01 0.15 -0.04 1.89 1.89 2jovA19 ILE 31 HG12 -0.25 0.28 0.25 -0.04 1.49 1.74 2jovA19 ILE 31 HG13 -0.10 -0.04 -0.12 -0.04 1.21 0.91 2jovA19 ILE 31 HG23 -0.05 0.01 0.04 -0.04 0.93 0.90 2jovA19 ILE 31 HD13 -0.57 0.00 0.01 -0.04 0.88 0.28 2jovA19 SER 32 H 0.08 0.06 -0.35 -0.55 8.46 7.70 2jovA19 SER 32 HA 0.11 0.13 0.47 -0.75 4.49 4.45 2jovA19 SER 32 HB2 0.11 0.04 0.09 -0.04 3.95 4.15 2jovA19 SER 32 HB3 0.08 -0.02 0.03 -0.04 3.93 3.98 2jovA19 LYS 33 H 0.09 0.32 -0.36 -0.55 8.42 7.91 2jovA19 LYS 33 HA 0.14 0.21 0.80 -0.75 4.32 4.71 2jovA19 LYS 33 HB2 0.18 0.10 0.06 -0.04 1.87 2.17 2jovA19 LYS 33 HB3 0.30 -0.04 0.15 -0.04 1.79 2.16 2jovA19 LYS 33 HG2 0.10 0.05 -0.04 -0.04 1.46 1.52 2jovA19 LYS 33 HG3 0.10 -0.07 -0.14 -0.04 1.46 1.31 2jovA19 LYS 33 HD2 0.14 0.02 0.01 -0.04 1.69 1.82 2jovA19 LYS 33 HD3 0.07 0.04 -0.01 -0.04 1.68 1.75 2jovA19 LYS 33 HE2 0.15 -0.04 0.03 -0.04 2.99 3.09 2jovA19 LYS 33 HE3 0.12 0.09 0.02 -0.04 2.99 3.18 2jovA19 TRP 34 H 0.26 0.42 -0.55 -0.55 7.97 7.55 2jovA19 TRP 34 HA -0.10 0.04 0.30 -0.75 4.62 4.10 2jovA19 TRP 34 HB2 0.00 -0.03 0.22 -0.04 3.23 3.38 2jovA19 TRP 34 HB3 0.05 0.07 0.09 -0.04 3.23 3.40 2jovA19 TRP 34 HD1 0.15 -0.02 -0.02 -0.04 7.22 7.30 2jovA19 TRP 34 HE1 -0.03 -0.02 0.03 -0.04 10.20 10.14 2jovA19 TRP 34 HE3 0.09 0.01 -0.34 -0.04 7.59 7.31 2jovA19 TRP 34 HZ2 -0.08 0.13 0.04 -0.04 7.44 7.49 2jovA19 TRP 34 HZ3 0.06 0.02 -0.05 -0.04 7.13 7.12 2jovA19 TRP 34 HH2 0.01 0.02 0.01 -0.04 7.19 7.19 2jovA19 ILE 35 H 0.32 0.20 -0.32 -0.55 8.25 7.90 2jovA19 ILE 35 HA 0.30 0.09 0.34 -0.75 4.18 4.16 2jovA19 ILE 35 HB 0.15 0.02 0.02 -0.04 1.89 2.03 2jovA19 ILE 35 HG12 0.30 0.02 0.01 -0.04 1.49 1.77 2jovA19 ILE 35 HG13 0.27 -0.01 0.03 -0.04 1.21 1.46 2jovA19 ILE 35 HG23 0.12 0.01 -0.07 -0.04 0.93 0.96 2jovA19 ILE 35 HD13 0.12 0.02 0.02 -0.04 0.88 0.99 2jovA19 ASP 36 H 0.13 0.18 -0.31 -0.55 8.40 7.85 2jovA19 ASP 36 HA -0.00 0.10 0.38 -0.75 4.63 4.35 2jovA19 ASP 36 HB2 0.04 -0.01 0.08 -0.04 2.71 2.78 2jovA19 ASP 36 HB3 0.04 0.10 0.11 -0.04 2.70 2.90 2jovA19 PHE 37 H 0.17 0.49 -0.10 -0.55 8.34 8.34 2jovA19 PHE 37 HA -0.32 0.04 0.36 -0.75 4.62 3.96 2jovA19 PHE 37 HB2 -0.91 0.10 0.11 -0.04 3.15 2.40 2jovA19 PHE 37 HB3 -1.63 -0.03 -0.08 -0.04 3.06 1.28 2jovA19 PHE 37 HD2 -0.51 0.18 -0.02 -0.04 7.28 6.89 2jovA19 PHE 37 HE2 -0.16 -0.03 -0.04 -0.04 7.38 7.10 2jovA19 PHE 37 HZ -0.11 0.01 -0.05 -0.04 7.32 7.12 2jovA19 SER 38 H -0.20 0.51 -0.24 -0.55 8.46 7.99 2jovA19 SER 38 HA 0.01 0.01 0.37 -0.75 4.49 4.12 2jovA19 SER 38 HB2 -0.18 -0.01 0.03 -0.04 3.95 3.75 2jovA19 SER 38 HB3 -0.72 -0.02 0.08 -0.04 3.93 3.23 2jovA19 ASN 39 H -0.05 0.35 -0.38 -0.55 8.53 7.91 2jovA19 ASN 39 HA 0.00 0.05 0.52 -0.75 4.76 4.58 2jovA19 ASN 39 HB2 -0.02 0.11 0.17 -0.04 2.88 3.10 2jovA19 ASN 39 HB3 -0.01 -0.02 -0.01 -0.04 2.79 2.71 2jovA19 ASN 39 HD21 0.04 0.62 0.11 -0.04 7.03 7.75 2jovA19 ASN 39 HD22 0.06 -0.09 -0.01 -0.04 7.74 7.65 2jovA19 VAL 40 H -0.08 0.35 -0.35 -0.55 8.24 7.61 2jovA19 VAL 40 HA -0.05 0.10 0.57 -0.75 4.13 3.99 2jovA19 VAL 40 HB -0.14 0.15 0.16 -0.04 2.12 2.25 2jovA19 VAL 40 HG13 -0.09 -0.03 -0.09 -0.04 0.97 0.72 2jovA19 VAL 40 HG23 -0.20 0.09 0.01 -0.04 0.95 0.81 2jovA19 LEU 41 H -0.02 0.41 -0.10 -0.55 8.37 8.11 2jovA19 LEU 41 HA -0.02 -0.00 0.37 -0.75 4.35 3.94 2jovA19 LEU 41 HB2 -0.01 0.17 0.18 -0.04 1.64 1.95 2jovA19 LEU 41 HB3 -0.03 -0.02 0.07 -0.04 1.64 1.61 2jovA19 LEU 41 HG 0.12 0.19 0.02 -0.04 1.64 1.92 2jovA19 LEU 41 HD13 0.11 -0.01 -0.17 -0.04 0.93 0.83 2jovA19 LEU 41 HD23 0.07 -0.03 -0.08 -0.04 0.89 0.81 2jovA19 SER 42 H -0.01 0.43 -0.26 -0.55 8.46 8.08 2jovA19 SER 42 HA -0.03 0.02 0.46 -0.75 4.49 4.18 2jovA19 SER 42 HB2 0.09 -0.01 0.14 -0.04 3.95 4.12 2jovA19 SER 42 HB3 0.02 -0.04 0.11 -0.04 3.93 3.98 2jovA19 ARG 43 H 0.04 0.23 -0.93 -0.55 8.46 7.25 2jovA19 ARG 43 HA 0.12 0.15 0.84 -0.75 4.34 4.69 2jovA19 ARG 43 HB2 0.03 0.10 0.04 -0.04 1.90 2.03 2jovA19 ARG 43 HB3 0.01 0.08 0.12 -0.04 1.80 1.98 2jovA19 ARG 43 HG2 0.02 -0.00 0.03 -0.04 1.67 1.68 2jovA19 ARG 43 HG3 0.02 -0.03 0.09 -0.04 1.67 1.71 2jovA19 ARG 43 HD2 -0.01 -0.05 0.01 -0.04 3.22 3.13 2jovA19 ARG 43 HD3 -0.00 -0.00 -0.00 -0.04 3.22 3.17 2jovA19 LEU 44 H 0.06 0.17 -0.08 -0.55 8.37 7.97 2jovA19 LEU 44 HA 0.05 0.06 0.41 -0.75 4.35 4.12 2jovA19 LEU 44 HB2 -0.01 -0.03 0.27 -0.04 1.64 1.83 2jovA19 LEU 44 HB3 0.01 -0.04 -0.03 -0.04 1.64 1.54 2jovA19 LEU 44 HG -0.01 0.38 0.00 -0.04 1.64 1.98 2jovA19 LEU 44 HD13 -0.02 -0.04 -0.06 -0.04 0.93 0.77 2jovA19 LEU 44 HD23 -0.01 -0.02 -0.07 -0.04 0.89 0.75 2jovA19 TYR 45 H -0.03 0.11 0.12 -0.55 8.29 7.94 2jovA19 TYR 45 HA 0.00 0.21 0.42 -0.75 4.56 4.44 2jovA19 TYR 45 HB2 -0.00 0.23 -0.06 -0.04 3.06 3.19 2jovA19 TYR 45 HB3 0.00 -0.05 0.09 -0.04 2.98 2.98 2jovA19 TYR 45 HD2 0.00 -0.02 -0.37 -0.04 7.15 6.73 2jovA19 TYR 45 HE2 0.00 0.14 -0.03 -0.04 6.85 6.92 2jovA19 VAL 46 H -0.01 0.33 0.22 -0.55 8.24 8.23 2jovA19 VAL 46 HA 0.04 0.29 0.92 -0.75 4.13 4.63 2jovA19 VAL 46 HB 0.02 0.07 -0.18 -0.04 2.12 1.99 2jovA19 VAL 46 HG13 -0.01 -0.03 -0.05 -0.04 0.97 0.84 2jovA19 VAL 46 HG23 0.01 -0.01 -0.10 -0.04 0.95 0.81 2jovA19 GLY 47 H 0.03 0.28 -0.00 -0.55 8.43 8.19 2jovA19 GLY 47 HA2 0.02 0.13 0.63 -0.51 4.01 4.27 2jovA19 GLY 47 HA3 0.03 -0.06 -0.61 -0.51 4.01 2.86 2jovA19 VAL 48 H 0.01 0.20 -0.16 -0.55 8.24 7.74 2jovA19 VAL 48 HA 0.02 0.25 0.84 -0.75 4.13 4.49 2jovA19 VAL 48 HB 0.01 -0.05 -0.02 -0.04 2.12 2.02 2jovA19 VAL 48 HG13 0.01 0.03 -0.16 -0.04 0.97 0.81 2jovA19 VAL 48 HG23 0.01 -0.01 -0.19 -0.04 0.95 0.71 2jovA19 PRO 49 HA 0.04 -0.02 0.48 -0.51 4.44 4.44 2jovA19 PRO 49 HB2 0.03 -0.02 0.12 -0.04 2.28 2.37 2jovA19 PRO 49 HB3 0.05 -0.03 0.03 -0.04 2.02 2.03 2jovA19 PRO 49 HG2 0.02 -0.04 0.16 -0.04 2.03 2.14 2jovA19 PRO 49 HG3 0.03 0.12 0.14 -0.04 2.03 2.28 2jovA19 PRO 49 HD2 0.02 0.04 0.23 -0.04 3.68 3.93 2jovA19 PRO 49 HD3 0.03 0.29 -0.02 -0.04 3.65 3.92 2jovA19 THR 50 H 0.02 0.11 0.35 -0.55 8.28 8.20 2jovA19 THR 50 HA 0.01 0.16 0.85 -0.75 4.39 4.66 2jovA19 THR 50 HB -0.00 0.01 0.07 -0.04 4.32 4.36 2jovA19 THR 50 HG23 0.00 -0.01 -0.24 -0.04 1.22 0.94 2jovA19 LYS 51 H 0.00 0.12 0.07 -0.55 8.42 8.06 2jovA19 LYS 51 HA 0.00 0.11 0.74 -0.75 4.32 4.42 2jovA19 LYS 51 HB2 0.00 0.06 -0.05 -0.04 1.87 1.84 2jovA19 LYS 51 HB3 0.00 -0.05 0.09 -0.04 1.79 1.79 2jovA19 LYS 51 HG2 0.01 0.01 -0.12 -0.04 1.46 1.32 2jovA19 LYS 51 HG3 0.01 -0.02 -0.09 -0.04 1.46 1.32 2jovA19 LYS 51 HD2 0.00 0.02 -0.03 -0.04 1.69 1.64 2jovA19 LYS 51 HD3 0.01 -0.00 -0.02 -0.04 1.68 1.62 2jovA19 LYS 51 HE2 0.01 -0.00 -0.03 -0.04 2.99 2.92 2jovA19 LYS 51 HE3 0.01 -0.01 -0.06 -0.04 2.99 2.89 2jovA19 SER 52 H -0.00 0.08 0.01 -0.55 8.46 8.00 2jovA19 SER 52 HA -0.02 0.07 0.23 -0.75 4.49 4.02 2jovA19 SER 52 HB2 -0.01 -0.00 0.01 -0.04 3.95 3.91 2jovA19 SER 52 HB3 -0.01 0.25 0.01 -0.04 3.93 4.14 2jovA19 GLY 53 H -0.01 0.63 0.45 -0.55 8.43 8.96 2jovA19 GLY 53 HA2 -0.00 -0.03 0.24 -0.51 4.01 3.70 2jovA19 GLY 53 HA3 -0.00 0.12 0.73 -0.51 4.01 4.36 2jovA19 ASN 54 H -0.01 0.35 0.20 -0.55 8.53 8.53 2jovA19 ASN 54 HA -0.00 0.11 0.70 -0.75 4.76 4.82 2jovA19 ASN 54 HB2 -0.00 0.01 -0.03 -0.04 2.88 2.82 2jovA19 ASN 54 HB3 -0.01 0.09 0.03 -0.04 2.79 2.86 2jovA19 ASN 54 HD21 -0.02 0.76 0.06 -0.04 7.03 7.79 2jovA19 ASN 54 HD22 -0.03 -0.12 -0.05 -0.04 7.74 7.51 2jovA19 VAL 55 H 0.00 0.19 0.10 -0.55 8.24 7.98 2jovA19 VAL 55 HA 0.01 0.15 0.53 -0.75 4.13 4.06 2jovA19 VAL 55 HB 0.00 0.02 0.07 -0.04 2.12 2.17 2jovA19 VAL 55 HG13 0.01 -0.04 -0.39 -0.04 0.97 0.51 2jovA19 VAL 55 HG23 0.01 0.02 -0.09 -0.04 0.95 0.85 2jovA19 VAL 56 H 0.01 0.72 0.36 -0.55 8.24 8.78 2jovA19 VAL 56 HA -0.00 0.12 0.59 -0.75 4.13 4.09 2jovA19 VAL 56 HB 0.01 -0.10 0.16 -0.04 2.12 2.15 2jovA19 VAL 56 HG13 -0.01 -0.00 -0.11 -0.04 0.97 0.81 2jovA19 VAL 56 HG23 -0.01 0.02 -0.03 -0.04 0.95 0.89 2jovA19 CYS 57 H 0.01 0.19 0.16 -0.55 8.50 8.31 2jovA19 CYS 57 HA -0.01 0.23 0.80 -0.75 4.58 4.84 2jovA19 CYS 57 HB2 -0.01 -0.10 0.18 -0.04 2.97 3.00 2jovA19 CYS 57 HB3 -0.04 0.00 -0.04 -0.04 2.97 2.85 2jovA19 LYS 58 H -0.01 0.29 0.04 -0.55 8.42 8.18 2jovA19 LYS 58 HA 0.00 0.02 0.59 -0.75 4.32 4.17 2jovA19 LYS 58 HB2 -0.01 0.02 0.13 -0.04 1.87 1.97 2jovA19 LYS 58 HB3 -0.00 0.01 0.02 -0.04 1.79 1.78 2jovA19 LYS 58 HG2 -0.01 0.01 0.09 -0.04 1.46 1.51 2jovA19 LYS 58 HG3 -0.01 0.03 0.02 -0.04 1.46 1.46 2jovA19 LYS 58 HD2 -0.00 -0.03 -0.07 -0.04 1.69 1.54 2jovA19 LYS 58 HD3 -0.00 -0.10 -0.41 -0.04 1.68 1.13 2jovA19 LYS 58 HE2 -0.00 0.14 -0.01 -0.04 2.99 3.08 2jovA19 LYS 58 HE3 -0.00 -0.06 -0.00 -0.04 2.99 2.88 2jovA19 ASN 59 H 0.00 0.16 0.18 -0.55 8.53 8.33 2jovA19 ASN 59 HA 0.01 0.12 0.31 -0.75 4.76 4.44 2jovA19 ASN 59 HB2 0.00 0.03 -0.10 -0.04 2.88 2.77 2jovA19 ASN 59 HB3 -0.01 0.23 0.08 -0.04 2.79 3.05 2jovA19 ASN 59 HD21 -0.01 0.12 0.04 -0.04 7.03 7.14 2jovA19 ASN 59 HD22 -0.01 0.02 0.03 -0.04 7.74 7.75 2jovA19 ILE 60 H -0.02 0.31 -0.00 -0.55 8.25 7.99 2jovA19 ILE 60 HA -0.09 0.07 0.20 -0.75 4.18 3.61 2jovA19 ILE 60 HB -0.08 -0.04 0.02 -0.04 1.89 1.74 2jovA19 ILE 60 HG12 -0.41 0.04 -0.28 -0.04 1.49 0.80 2jovA19 ILE 60 HG13 -0.18 0.03 -0.06 -0.04 1.21 0.96 2jovA19 ILE 60 HG23 -0.11 0.03 0.05 -0.04 0.93 0.85 2jovA19 ILE 60 HD13 -0.27 -0.00 -0.04 -0.04 0.88 0.53 2jovA19 MET 61 H -0.10 0.21 0.24 -0.55 8.47 8.27 2jovA19 MET 61 HA -0.09 0.03 0.31 -0.75 4.52 4.03 2jovA19 MET 61 HB2 -0.27 0.16 -0.21 -0.04 2.15 1.79 2jovA19 MET 61 HB3 -0.14 0.02 0.14 -0.04 2.03 2.01 2jovA19 MET 61 HG2 -0.13 0.03 -0.01 -0.04 2.63 2.48 2jovA19 MET 61 HG3 -0.22 -0.11 -0.23 -0.04 2.56 1.97 2jovA19 MET 61 HE3 -0.62 -0.01 -0.19 -0.04 2.10 1.24 2jovA19 ASN 62 H -0.05 0.36 -0.39 -0.55 8.53 7.90 2jovA19 ASN 62 HA -0.02 -0.08 0.28 -0.75 4.76 4.19 2jovA19 ASN 62 HB2 -0.02 0.23 0.11 -0.04 2.88 3.15 2jovA19 ASN 62 HB3 -0.01 -0.03 0.08 -0.04 2.79 2.79 2jovA19 ASN 62 HD21 -0.01 -0.02 0.00 -0.04 7.03 6.96 2jovA19 ASN 62 HD22 -0.01 0.01 -0.00 -0.04 7.74 7.69 2jovA19 THR 63 H 0.00 -0.16 -0.03 -0.55 8.28 7.55 2jovA19 THR 63 HA 0.04 0.28 0.83 -0.75 4.39 4.79 2jovA19 THR 63 HB 0.16 -0.02 0.01 -0.04 4.32 4.42 2jovA19 THR 63 HG23 0.08 0.04 -0.29 -0.04 1.22 1.01 2jovA19 GLY 64 H 0.02 -0.09 0.11 -0.55 8.43 7.93 2jovA19 GLY 64 HA2 0.02 0.03 0.30 -0.51 4.01 3.85 2jovA19 GLY 64 HA3 0.02 0.25 0.75 -0.51 4.01 4.52 2jovA19 VAL 65 H 0.05 -0.02 -0.16 -0.55 8.24 7.56 2jovA19 VAL 65 HA 0.04 0.20 0.91 -0.75 4.13 4.53 2jovA19 VAL 65 HB 0.13 -0.04 -0.00 -0.04 2.12 2.17 2jovA19 VAL 65 HG13 0.07 -0.04 -0.14 -0.04 0.97 0.82 2jovA19 VAL 65 HG23 0.04 0.06 -0.26 -0.04 0.95 0.75 2jovA19 ASP 66 H 0.03 0.24 0.16 -0.55 8.40 8.28 2jovA19 ASP 66 HA 0.03 0.11 1.12 -0.75 4.63 5.12 2jovA19 ASP 66 HB2 0.02 0.09 -0.02 -0.04 2.71 2.75 2jovA19 ASP 66 HB3 0.02 -0.02 0.09 -0.04 2.70 2.74 2jovA19 ILE 67 H 0.03 0.58 0.28 -0.55 8.25 8.59 2jovA19 ILE 67 HA 0.09 0.15 0.73 -0.75 4.18 4.40 2jovA19 ILE 67 HB 0.04 -0.24 0.29 -0.04 1.89 1.94 2jovA19 ILE 67 HG12 0.06 -0.03 0.03 -0.04 1.49 1.52 2jovA19 ILE 67 HG13 0.06 0.03 0.00 -0.04 1.21 1.26 2jovA19 ILE 67 HG23 0.11 0.03 -0.15 -0.04 0.93 0.89 2jovA19 ILE 67 HD13 0.23 0.01 -0.14 -0.04 0.88 0.95 2jovA19 ILE 68 H 0.05 0.52 0.41 -0.55 8.25 8.68 2jovA19 ILE 68 HA 0.01 0.39 1.08 -0.75 4.18 4.91 2jovA19 ILE 68 HB 0.00 0.01 -0.23 -0.04 1.89 1.63 2jovA19 ILE 68 HG12 0.03 -0.05 0.04 -0.04 1.49 1.46 2jovA19 ILE 68 HG13 0.01 -0.04 -0.16 -0.04 1.21 0.97 2jovA19 ILE 68 HG23 0.01 -0.01 -0.47 -0.04 0.93 0.43 2jovA19 ILE 68 HD13 0.01 0.01 -0.11 -0.04 0.88 0.75 2jovA19 CYS 69 H -0.01 0.58 0.35 -0.55 8.50 8.87 2jovA19 CYS 69 HA -0.03 0.11 1.09 -0.75 4.58 5.00 2jovA19 CYS 69 HB2 -0.04 -0.02 0.07 -0.04 2.97 2.94 2jovA19 CYS 69 HB3 -0.03 0.04 0.14 -0.04 2.97 3.07 2jovA19 THR 70 H -0.04 0.33 0.24 -0.55 8.28 8.26 2jovA19 THR 70 HA -0.02 -0.02 0.92 -0.75 4.39 4.51 2jovA19 THR 70 HB -0.02 0.02 -0.11 -0.04 4.32 4.17 2jovA19 THR 70 HG23 -0.03 0.02 -0.10 -0.04 1.22 1.06 2jovA19 LYS 71 H -0.06 0.07 0.07 -0.55 8.42 7.94 2jovA19 LYS 71 HA -0.05 0.17 0.86 -0.75 4.32 4.54 2jovA19 LYS 71 HB2 -0.10 -0.02 0.11 -0.04 1.87 1.82 2jovA19 LYS 71 HB3 -0.17 0.00 0.04 -0.04 1.79 1.63 2jovA19 LYS 71 HG2 -0.18 0.16 -0.00 -0.04 1.46 1.40 2jovA19 LYS 71 HG3 -0.07 -0.02 0.12 -0.04 1.46 1.45 2jovA19 LYS 71 HD2 -0.13 -0.03 0.09 -0.04 1.69 1.58 2jovA19 LYS 71 HD3 -0.39 -0.01 0.04 -0.04 1.68 1.29 2jovA19 LYS 71 HE2 -0.03 -0.00 0.07 -0.04 2.99 2.99 2jovA19 LYS 71 HE3 -0.07 0.08 0.06 -0.04 2.99 3.03 2jovA19 ASN 72 H -0.03 0.13 0.15 -0.55 8.53 8.23 2jovA19 ASN 72 HA -0.02 0.24 0.67 -0.75 4.76 4.90 2jovA19 ASN 72 HB2 0.03 -0.01 0.13 -0.04 2.88 2.99 2jovA19 ASN 72 HB3 0.03 0.05 -0.02 -0.04 2.79 2.80 2jovA19 ASN 72 HD21 0.00 -0.01 0.04 -0.04 7.03 7.02 2jovA19 ASN 72 HD22 0.01 0.05 0.00 -0.04 7.74 7.76 2jovA19 LEU 73 H 0.01 0.80 0.24 -0.55 8.37 8.88 2jovA19 LEU 73 HA 0.30 0.24 0.92 -0.75 4.35 5.05 2jovA19 LEU 73 HB2 0.04 -0.29 0.28 -0.04 1.64 1.63 2jovA19 LEU 73 HB3 0.16 -0.01 -0.06 -0.04 1.64 1.68 2jovA19 LEU 73 HG -0.30 0.05 -0.26 -0.04 1.64 1.09 2jovA19 LEU 73 HD13 -0.09 -0.01 -0.18 -0.04 0.93 0.60 2jovA19 LEU 73 HD23 -0.01 -0.00 -0.23 -0.04 0.89 0.61 2jovA19 PRO 74 HA 0.05 0.10 0.55 -0.51 4.44 4.63 2jovA19 PRO 74 HB2 0.03 0.00 -0.07 -0.04 2.28 2.20 2jovA19 PRO 74 HB3 0.04 0.01 -0.04 -0.04 2.02 2.00 2jovA19 PRO 74 HG2 0.04 0.02 0.08 -0.04 2.03 2.13 2jovA19 PRO 74 HG3 0.08 0.03 -0.00 -0.04 2.03 2.10 2jovA19 PRO 74 HD2 0.25 0.09 0.21 -0.04 3.68 4.18 2jovA19 PRO 74 HD3 0.24 0.41 -0.09 -0.04 3.65 4.16 2jovA19 LYS 75 H 0.03 0.24 0.08 -0.55 8.42 8.21 2jovA19 LYS 75 HA 0.01 0.11 0.54 -0.75 4.32 4.22 2jovA19 LYS 75 HB2 0.03 -0.01 -0.12 -0.04 1.87 1.72 2jovA19 LYS 75 HB3 0.02 0.04 0.10 -0.04 1.79 1.91 2jovA19 LYS 75 HG2 0.01 -0.03 -0.31 -0.04 1.46 1.09 2jovA19 LYS 75 HG3 0.01 0.00 -0.13 -0.04 1.46 1.30 2jovA19 LYS 75 HD2 0.01 -0.03 -0.19 -0.04 1.69 1.44 2jovA19 LYS 75 HD3 0.02 0.10 -0.55 -0.04 1.68 1.20 2jovA19 LYS 75 HE2 0.02 0.09 -0.03 -0.04 2.99 3.03 2jovA19 LYS 75 HE3 0.01 -0.07 -0.14 -0.04 2.99 2.76 2jovA19 ASP 76 H 0.00 0.24 0.01 -0.55 8.40 8.10 2jovA19 ASP 76 HA 0.01 0.19 0.94 -0.75 4.63 5.01 2jovA19 ASP 76 HB2 0.00 0.00 0.07 -0.04 2.71 2.74 2jovA19 ASP 76 HB3 0.00 -0.00 -0.04 -0.04 2.70 2.61 2jovA19 SER 77 H 0.01 0.25 0.03 -0.55 8.46 8.20 2jovA19 SER 77 HA 0.00 0.13 0.77 -0.75 4.49 4.65 2jovA19 SER 77 HB2 0.03 0.01 -0.13 -0.04 3.95 3.81 2jovA19 SER 77 HB3 0.01 0.09 -0.19 -0.04 3.93 3.80 2jovA19 LEU 78 H 0.00 0.19 0.05 -0.55 8.37 8.06 2jovA19 LEU 78 HA 0.02 0.12 0.78 -0.75 4.35 4.52 2jovA19 LEU 78 HB2 0.00 0.01 0.18 -0.04 1.64 1.79 2jovA19 LEU 78 HB3 0.03 -0.01 -0.01 -0.04 1.64 1.62 2jovA19 LEU 78 HG 0.01 0.04 -0.00 -0.04 1.64 1.65 2jovA19 LEU 78 HD13 -0.00 -0.02 -0.05 -0.04 0.93 0.81 2jovA19 LEU 78 HD23 -0.01 0.01 -0.02 -0.04 0.89 0.84 2jovA19 GLU 79 H 0.05 0.24 0.08 -0.55 8.60 8.42 2jovA19 GLU 79 HA 0.12 0.11 0.18 -0.75 4.29 3.94 2jovA19 GLU 79 HB2 0.06 0.09 0.07 -0.04 2.09 2.27 2jovA19 GLU 79 HB3 0.08 0.00 0.20 -0.04 1.99 2.23 2jovA19 GLU 79 HG2 0.11 0.00 -0.06 -0.04 2.34 2.35 2jovA19 GLU 79 HG3 0.13 0.00 -0.05 -0.04 2.34 2.38 2jovA19 HIS 80 H -0.01 0.51 0.29 -0.55 8.41 8.67 2jovA19 HIS 80 HA 0.07 0.06 0.28 -0.75 4.63 4.28 2jovA19 HIS 80 HB2 0.03 0.13 -0.43 -0.04 3.26 2.95 2jovA19 HIS 80 HB3 0.02 -0.03 0.14 -0.04 3.20 3.29 2jovA19 HIS 80 HD2 0.01 -0.04 -0.08 -0.04 6.97 6.82 2jovA19 HIS 80 HE1 -0.07 0.01 0.00 -0.04 7.75 7.65 2jovA19 HIS 81 H 0.19 0.07 -0.58 -0.55 8.41 7.54 2jovA19 HIS 81 HA 0.09 0.19 0.61 -0.75 4.63 4.77 2jovA19 HIS 81 HB2 0.05 0.07 -0.02 -0.04 3.26 3.32 2jovA19 HIS 81 HB3 0.05 -0.05 -0.01 -0.04 3.20 3.15 2jovA19 HIS 81 HD2 0.03 -0.03 0.04 -0.04 6.97 6.97 2jovA19 HIS 81 HE1 0.03 0.01 0.01 -0.04 7.75 7.75 2jovA19 HIS 82 H 0.13 0.13 -1.02 -0.55 8.41 7.11 2jovA19 HIS 82 HA -0.09 0.00 0.36 -0.75 4.63 4.14 2jovA19 HIS 82 HB2 -0.03 0.11 -0.30 -0.04 3.26 3.00 2jovA19 HIS 82 HB3 -0.01 -0.01 0.04 -0.04 3.20 3.18 2jovA19 HIS 82 HD2 -0.13 0.10 0.04 -0.04 6.97 6.93 2jovA19 HIS 82 HE1 -0.03 0.01 -0.04 -0.04 7.75 7.64 2jovA19 HIS 83 H -0.09 0.07 -0.14 -0.55 8.41 7.70 2jovA19 HIS 83 HA -0.08 0.12 0.44 -0.75 4.63 4.36 2jovA19 HIS 83 HB2 0.04 0.15 -0.16 -0.04 3.26 3.26 2jovA19 HIS 83 HB3 0.07 -0.04 0.01 -0.04 3.20 3.19 2jovA19 HIS 83 HD2 0.07 -0.00 -0.20 -0.04 6.97 6.79 2jovA19 HIS 83 HE1 0.03 0.00 0.02 -0.04 7.75 7.76 2jovA19 HIS 84 H 0.21 0.22 0.03 -0.55 8.41 8.33 2jovA19 HIS 84 HA 0.04 0.20 0.79 -0.75 4.63 4.90 2jovA19 HIS 84 HB2 0.08 0.01 0.11 -0.04 3.26 3.42 2jovA19 HIS 84 HB3 0.04 0.03 0.19 -0.04 3.20 3.42 2jovA19 HIS 84 HD2 0.04 0.00 0.03 -0.04 6.97 7.00 2jovA19 HIS 84 HE1 0.02 0.00 0.02 -0.04 7.75 7.75 2jovA19 HIS 85 H -0.11 0.41 -0.70 -0.55 8.41 7.46 2jovA19 HIS 85 HA -0.25 0.08 0.08 -0.75 4.63 3.78 2jovA19 HIS 85 HB2 -0.22 -0.01 -0.13 -0.04 3.26 2.86 2jovA19 HIS 85 HB3 -0.21 0.26 0.23 -0.04 3.20 3.44 2jovA19 HIS 85 HD2 -0.10 -0.01 0.00 -0.04 6.97 6.83 2jovA19 HIS 85 HE1 -0.03 -0.00 0.01 -0.04 7.75 7.68