============================================================================= 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 -24.934 -2.606 6.459 -99.200 -91.000 PHE 6 1.000 -9.253 -2.157 -1.275 -99.200 -91.000 TYR 18 0.840 10.697 -6.840 1.448 -99.200 -91.000 TRP 34 1.040 -14.323 -3.674 -0.046 -99.200 -91.000 TRP6 34 1.020 -12.763 -4.996 1.126 -99.200 -91.000 PHE 37 1.000 -11.666 2.588 -2.444 -99.200 -91.000 TYR 45 0.840 3.089 -1.328 -11.538 -99.200 -91.000 HIS 80 0.900 27.863 -9.331 8.222 -99.200 -91.000 HIS 81 0.900 28.400 -8.118 -0.207 -99.200 -91.000 HIS 82 0.900 32.210 -14.865 5.602 -99.200 -91.000 HIS 83 0.900 35.449 -10.760 9.919 -99.200 -91.000 HIS 84 0.900 35.295 -6.918 3.498 -99.200 -91.000 HIS 85 0.900 37.519 -6.413 11.981 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jovA20 MET 1 HA -0.12 -0.11 0.23 -0.75 4.52 3.76 2jovA20 MET 1 HB2 -0.02 -0.01 0.01 -0.04 2.15 2.08 2jovA20 MET 1 HB3 0.01 0.12 -0.07 -0.04 2.03 2.05 2jovA20 MET 1 HG2 -0.03 -0.00 0.05 -0.04 2.63 2.61 2jovA20 MET 1 HG3 0.00 0.01 0.04 -0.04 2.56 2.58 2jovA20 MET 1 HE3 0.03 -0.00 0.06 -0.04 2.10 2.15 2jovA20 HIS 2 H -0.05 0.10 0.10 -0.55 8.41 8.01 2jovA20 HIS 2 HA -0.00 0.21 0.76 -0.75 4.63 4.84 2jovA20 HIS 2 HB2 0.01 -0.01 0.07 -0.04 3.26 3.29 2jovA20 HIS 2 HB3 0.01 -0.04 0.10 -0.04 3.20 3.23 2jovA20 HIS 2 HD2 -0.01 0.02 0.01 -0.04 6.97 6.95 2jovA20 HIS 2 HE1 -0.00 0.00 -0.01 -0.04 7.75 7.70 2jovA20 LYS 3 H 0.08 0.06 -0.10 -0.55 8.42 7.91 2jovA20 LYS 3 HA 0.15 0.18 0.54 -0.75 4.32 4.44 2jovA20 LYS 3 HB2 0.08 -0.00 -0.05 -0.04 1.87 1.85 2jovA20 LYS 3 HB3 0.08 0.08 -0.64 -0.04 1.79 1.27 2jovA20 LYS 3 HG2 0.08 -0.04 -0.22 -0.04 1.46 1.23 2jovA20 LYS 3 HG3 0.10 -0.10 -0.25 -0.04 1.46 1.17 2jovA20 LYS 3 HD2 0.05 -0.00 -0.06 -0.04 1.69 1.63 2jovA20 LYS 3 HD3 0.05 0.14 -0.08 -0.04 1.68 1.74 2jovA20 LYS 3 HE2 0.04 -0.03 -0.04 -0.04 2.99 2.92 2jovA20 LYS 3 HE3 0.05 -0.02 -0.05 -0.04 2.99 2.92 2jovA20 ASP 4 H 0.32 0.81 0.07 -0.55 8.40 9.05 2jovA20 ASP 4 HA 0.17 0.20 0.89 -0.75 4.63 5.13 2jovA20 ASP 4 HB2 0.12 0.08 -0.20 -0.04 2.71 2.67 2jovA20 ASP 4 HB3 0.47 -0.00 -0.04 -0.04 2.70 3.08 2jovA20 ILE 5 H 0.18 0.20 0.12 -0.55 8.25 8.19 2jovA20 ILE 5 HA 0.07 -0.01 0.40 -0.75 4.18 3.88 2jovA20 ILE 5 HB 0.09 0.01 0.13 -0.04 1.89 2.08 2jovA20 ILE 5 HG12 0.07 -0.04 0.05 -0.04 1.49 1.53 2jovA20 ILE 5 HG13 0.04 0.05 0.00 -0.04 1.21 1.27 2jovA20 ILE 5 HG23 0.02 0.03 -0.20 -0.04 0.93 0.73 2jovA20 ILE 5 HD13 0.04 0.05 -0.18 -0.04 0.88 0.74 2jovA20 PHE 6 H -0.06 0.12 0.19 -0.55 8.34 8.04 2jovA20 PHE 6 HA -1.49 0.13 0.53 -0.75 4.62 3.03 2jovA20 PHE 6 HB2 -1.14 0.01 0.09 -0.04 3.15 2.07 2jovA20 PHE 6 HB3 -0.34 -0.06 0.14 -0.04 3.06 2.77 2jovA20 PHE 6 HD2 -1.10 -0.02 -0.11 -0.04 7.28 6.01 2jovA20 PHE 6 HE2 0.01 0.05 -0.11 -0.04 7.38 7.29 2jovA20 PHE 6 HZ 0.03 0.02 -0.19 -0.04 7.32 7.14 2jovA20 THR 7 H -0.27 0.33 0.24 -0.55 8.28 8.03 2jovA20 THR 7 HA -0.23 0.35 1.15 -0.75 4.39 4.91 2jovA20 THR 7 HB -0.08 0.04 0.03 -0.04 4.32 4.27 2jovA20 THR 7 HG23 -0.03 -0.02 -0.10 -0.04 1.22 1.03 2jovA20 SER 8 H -0.26 0.64 0.26 -0.55 8.46 8.56 2jovA20 SER 8 HA -0.18 0.15 0.66 -0.75 4.49 4.37 2jovA20 SER 8 HB2 -0.35 -0.00 -0.14 -0.04 3.95 3.42 2jovA20 SER 8 HB3 -0.15 -0.04 0.15 -0.04 3.93 3.85 2jovA20 VAL 9 H -0.06 0.22 0.17 -0.55 8.24 8.02 2jovA20 VAL 9 HA -0.04 0.21 1.09 -0.75 4.13 4.63 2jovA20 VAL 9 HB -0.03 -0.02 -0.13 -0.04 2.12 1.90 2jovA20 VAL 9 HG13 -0.02 -0.00 -0.01 -0.04 0.97 0.90 2jovA20 VAL 9 HG23 -0.02 0.01 -0.23 -0.04 0.95 0.67 2jovA20 VAL 10 H -0.04 0.70 0.35 -0.55 8.24 8.70 2jovA20 VAL 10 HA -0.07 0.23 0.97 -0.75 4.13 4.51 2jovA20 VAL 10 HB -0.03 -0.10 -0.07 -0.04 2.12 1.88 2jovA20 VAL 10 HG13 -0.04 0.03 -0.13 -0.04 0.97 0.79 2jovA20 VAL 10 HG23 -0.09 0.04 0.16 -0.04 0.95 1.02 2jovA20 ARG 11 H -0.23 0.29 0.26 -0.55 8.46 8.23 2jovA20 ARG 11 HA -0.11 0.18 0.83 -0.75 4.34 4.48 2jovA20 ARG 11 HB2 -1.01 0.09 0.22 -0.04 1.90 1.15 2jovA20 ARG 11 HB3 -0.40 0.03 0.05 -0.04 1.80 1.45 2jovA20 ARG 11 HG2 -0.27 -0.03 0.06 -0.04 1.67 1.39 2jovA20 ARG 11 HG3 -0.40 -0.01 0.03 -0.04 1.67 1.25 2jovA20 ARG 11 HD2 -0.07 -0.02 -0.02 -0.04 3.22 3.07 2jovA20 ARG 11 HD3 -0.03 -0.06 -0.01 -0.04 3.22 3.08 2jovA20 VAL 12 H -0.01 0.78 0.18 -0.55 8.24 8.65 2jovA20 VAL 12 HA 0.02 0.12 0.89 -0.75 4.13 4.40 2jovA20 VAL 12 HB 0.05 0.17 -0.19 -0.04 2.12 2.11 2jovA20 VAL 12 HG13 0.03 0.01 -0.22 -0.04 0.97 0.75 2jovA20 VAL 12 HG23 -0.00 -0.02 -0.38 -0.04 0.95 0.51 2jovA20 ARG 13 H 0.07 0.63 0.27 -0.55 8.46 8.87 2jovA20 ARG 13 HA 0.08 0.18 0.90 -0.75 4.34 4.75 2jovA20 ARG 13 HB2 0.15 0.01 -0.06 -0.04 1.90 1.96 2jovA20 ARG 13 HB3 0.08 0.10 0.05 -0.04 1.80 1.99 2jovA20 ARG 13 HG2 0.04 -0.09 0.08 -0.04 1.67 1.66 2jovA20 ARG 13 HG3 0.05 0.01 0.11 -0.04 1.67 1.80 2jovA20 ARG 13 HD2 0.02 0.02 -0.02 -0.04 3.22 3.20 2jovA20 ARG 13 HD3 0.04 0.03 -0.06 -0.04 3.22 3.20 2jovA20 GLY 14 H 0.04 0.13 0.15 -0.55 8.43 8.21 2jovA20 GLY 14 HA2 0.03 0.00 0.33 -0.51 4.01 3.87 2jovA20 GLY 14 HA3 0.04 0.06 0.87 -0.51 4.01 4.47 2jovA20 SER 15 H 0.03 0.10 0.12 -0.55 8.46 8.16 2jovA20 SER 15 HA 0.02 0.07 0.44 -0.75 4.49 4.27 2jovA20 SER 15 HB2 0.02 0.04 0.13 -0.04 3.95 4.10 2jovA20 SER 15 HB3 0.02 -0.02 0.14 -0.04 3.93 4.02 2jovA20 LYS 16 H 0.03 0.54 0.40 -0.55 8.42 8.84 2jovA20 LYS 16 HA 0.03 0.03 0.23 -0.75 4.32 3.85 2jovA20 LYS 16 HB2 0.21 -0.10 0.08 -0.04 1.87 2.02 2jovA20 LYS 16 HB3 0.09 0.28 0.39 -0.04 1.79 2.52 2jovA20 LYS 16 HG2 0.10 0.00 -0.22 -0.04 1.46 1.31 2jovA20 LYS 16 HG3 0.07 -0.14 -0.88 -0.04 1.46 0.46 2jovA20 LYS 16 HD2 0.09 0.04 -0.34 -0.04 1.69 1.43 2jovA20 LYS 16 HD3 0.22 -0.19 -0.25 -0.04 1.68 1.43 2jovA20 LYS 16 HE2 0.10 0.31 -0.23 -0.04 2.99 3.12 2jovA20 LYS 16 HE3 0.09 -0.09 -0.22 -0.04 2.99 2.73 2jovA20 LYS 17 H -0.06 0.21 0.08 -0.55 8.42 8.10 2jovA20 LYS 17 HA -0.11 0.15 0.45 -0.75 4.32 4.06 2jovA20 LYS 17 HB2 -0.40 0.02 0.15 -0.04 1.87 1.60 2jovA20 LYS 17 HB3 -0.24 0.01 0.21 -0.04 1.79 1.72 2jovA20 LYS 17 HG2 -0.08 0.03 -0.03 -0.04 1.46 1.34 2jovA20 LYS 17 HG3 -0.07 -0.04 0.01 -0.04 1.46 1.32 2jovA20 LYS 17 HD2 -0.10 0.01 0.03 -0.04 1.69 1.59 2jovA20 LYS 17 HD3 -0.09 0.00 0.03 -0.04 1.68 1.58 2jovA20 LYS 17 HE2 -0.03 0.00 0.00 -0.04 2.99 2.93 2jovA20 LYS 17 HE3 -0.03 0.00 0.00 -0.04 2.99 2.92 2jovA20 TYR 18 H 0.06 0.30 -0.79 -0.55 8.29 7.31 2jovA20 TYR 18 HA 0.00 0.12 0.96 -0.75 4.56 4.89 2jovA20 TYR 18 HB2 0.00 0.00 0.00 -0.04 3.06 3.03 2jovA20 TYR 18 HB3 -0.00 0.13 0.00 -0.04 2.98 3.07 2jovA20 TYR 18 HD2 0.00 0.01 -0.04 -0.04 7.15 7.08 2jovA20 TYR 18 HE2 0.00 -0.00 0.01 -0.04 6.85 6.81 2jovA20 ASN 19 H 0.06 0.16 0.09 -0.55 8.53 8.28 2jovA20 ASN 19 HA 0.06 0.44 0.69 -0.75 4.76 5.19 2jovA20 ASN 19 HB2 0.03 -0.04 0.09 -0.04 2.88 2.92 2jovA20 ASN 19 HB3 0.05 -0.01 0.16 -0.04 2.79 2.94 2jovA20 ASN 19 HD21 0.04 -0.02 0.04 -0.04 7.03 7.04 2jovA20 ASN 19 HD22 0.03 -0.02 0.02 -0.04 7.74 7.72 2jovA20 VAL 20 H 0.09 0.09 -0.13 -0.55 8.24 7.74 2jovA20 VAL 20 HA -0.00 0.30 0.90 -0.75 4.13 4.57 2jovA20 VAL 20 HB 0.00 -0.00 -0.05 -0.04 2.12 2.03 2jovA20 VAL 20 HG13 -0.00 -0.01 -0.21 -0.04 0.97 0.71 2jovA20 VAL 20 HG23 0.04 -0.03 -0.04 -0.04 0.95 0.88 2jovA20 VAL 21 H -0.02 0.65 0.25 -0.55 8.24 8.57 2jovA20 VAL 21 HA -0.02 0.18 0.72 -0.75 4.13 4.26 2jovA20 VAL 21 HB -0.02 0.04 -0.24 -0.04 2.12 1.87 2jovA20 VAL 21 HG13 -0.03 -0.00 -0.17 -0.04 0.97 0.73 2jovA20 VAL 21 HG23 -0.07 0.03 0.05 -0.04 0.95 0.92 2jovA20 PRO 22 HA -0.05 0.28 0.91 -0.51 4.44 5.07 2jovA20 PRO 22 HB2 -0.04 0.03 -0.00 -0.04 2.28 2.22 2jovA20 PRO 22 HB3 -0.03 0.03 0.08 -0.04 2.02 2.05 2jovA20 PRO 22 HG2 -0.04 -0.06 0.12 -0.04 2.03 2.01 2jovA20 PRO 22 HG3 -0.03 0.06 0.06 -0.04 2.03 2.07 2jovA20 PRO 22 HD2 -0.05 0.09 0.25 -0.04 3.68 3.93 2jovA20 PRO 22 HD3 -0.02 0.16 0.09 -0.04 3.65 3.83 2jovA20 VAL 23 H -0.06 0.68 0.38 -0.55 8.24 8.69 2jovA20 VAL 23 HA -0.03 0.06 1.04 -0.75 4.13 4.45 2jovA20 VAL 23 HB -0.00 0.03 -0.16 -0.04 2.12 1.95 2jovA20 VAL 23 HG13 -0.02 0.00 -0.20 -0.04 0.97 0.70 2jovA20 VAL 23 HG23 -0.01 -0.00 -0.23 -0.04 0.95 0.67 2jovA20 LYS 24 H -0.01 0.76 0.33 -0.55 8.42 8.94 2jovA20 LYS 24 HA -0.05 0.30 1.00 -0.75 4.32 4.81 2jovA20 LYS 24 HB2 -0.01 -0.03 0.02 -0.04 1.87 1.81 2jovA20 LYS 24 HB3 -0.03 0.01 -0.12 -0.04 1.79 1.61 2jovA20 LYS 24 HG2 -0.01 -0.00 -0.09 -0.04 1.46 1.32 2jovA20 LYS 24 HG3 -0.00 -0.07 -0.21 -0.04 1.46 1.14 2jovA20 LYS 24 HD2 -0.00 -0.04 -0.16 -0.04 1.69 1.45 2jovA20 LYS 24 HD3 0.00 0.07 -0.16 -0.04 1.68 1.55 2jovA20 LYS 24 HE2 -0.01 0.00 -0.09 -0.04 2.99 2.86 2jovA20 LYS 24 HE3 -0.01 -0.02 -0.09 -0.04 2.99 2.82 2jovA20 SER 25 H 0.01 0.13 0.04 -0.55 8.46 8.10 2jovA20 SER 25 HA 0.06 0.19 1.00 -0.75 4.49 4.99 2jovA20 SER 25 HB2 0.07 0.07 0.03 -0.04 3.95 4.09 2jovA20 SER 25 HB3 0.14 0.06 0.07 -0.04 3.93 4.16 2jovA20 ASN 26 H 0.02 0.64 0.31 -0.55 8.53 8.96 2jovA20 ASN 26 HA 0.01 0.08 0.43 -0.75 4.76 4.53 2jovA20 ASN 26 HB2 0.01 0.05 0.18 -0.04 2.88 3.07 2jovA20 ASN 26 HB3 0.01 -0.35 0.31 -0.04 2.79 2.72 2jovA20 ASN 26 HD21 0.01 -0.09 -0.10 -0.04 7.03 6.81 2jovA20 ASN 26 HD22 0.01 0.03 -0.09 -0.04 7.74 7.65 2jovA20 LYS 27 H 0.03 -0.01 -0.11 -0.55 8.42 7.78 2jovA20 LYS 27 HA 0.03 0.28 0.88 -0.75 4.32 4.76 2jovA20 LYS 27 HB2 0.02 -0.00 -0.11 -0.04 1.87 1.75 2jovA20 LYS 27 HB3 0.03 -0.11 -0.02 -0.04 1.79 1.65 2jovA20 LYS 27 HG2 0.03 0.14 -0.17 -0.04 1.46 1.41 2jovA20 LYS 27 HG3 0.03 0.03 0.04 -0.04 1.46 1.51 2jovA20 LYS 27 HD2 0.02 0.01 -0.04 -0.04 1.69 1.64 2jovA20 LYS 27 HD3 0.02 -0.01 -0.05 -0.04 1.68 1.60 2jovA20 LYS 27 HE2 0.03 -0.10 -0.14 -0.04 2.99 2.73 2jovA20 LYS 27 HE3 0.03 0.02 -0.09 -0.04 2.99 2.90 2jovA20 PRO 28 HA 0.07 -0.04 -0.04 -0.51 4.44 3.92 2jovA20 PRO 28 HB2 0.06 -0.03 -0.14 -0.04 2.28 2.13 2jovA20 PRO 28 HB3 0.08 0.17 -0.43 -0.04 2.02 1.81 2jovA20 PRO 28 HG2 0.04 0.04 0.02 -0.04 2.03 2.09 2jovA20 PRO 28 HG3 0.05 0.05 -0.01 -0.04 2.03 2.08 2jovA20 PRO 28 HD2 0.03 0.08 0.15 -0.04 3.68 3.90 2jovA20 PRO 28 HD3 0.03 0.24 0.13 -0.04 3.65 4.01 2jovA20 VAL 29 H 0.09 0.60 0.01 -0.55 8.24 8.39 2jovA20 VAL 29 HA -0.05 0.11 0.71 -0.75 4.13 4.15 2jovA20 VAL 29 HB -0.33 0.06 0.14 -0.04 2.12 1.95 2jovA20 VAL 29 HG13 -0.76 0.02 -0.06 -0.04 0.97 0.13 2jovA20 VAL 29 HG23 -0.17 -0.02 0.05 -0.04 0.95 0.77 2jovA20 GLU 30 H 0.01 0.17 0.17 -0.55 8.60 8.40 2jovA20 GLU 30 HA 0.12 0.24 0.55 -0.75 4.29 4.44 2jovA20 GLU 30 HB2 0.02 -0.12 0.09 -0.04 2.09 2.04 2jovA20 GLU 30 HB3 0.04 0.09 0.01 -0.04 1.99 2.09 2jovA20 GLU 30 HG2 0.04 0.04 -0.01 -0.04 2.34 2.37 2jovA20 GLU 30 HG3 0.02 -0.01 0.11 -0.04 2.34 2.42 2jovA20 ILE 31 H 0.10 0.65 0.34 -0.55 8.25 8.80 2jovA20 ILE 31 HA -0.05 -0.01 0.52 -0.75 4.18 3.88 2jovA20 ILE 31 HB -0.12 0.06 0.14 -0.04 1.89 1.93 2jovA20 ILE 31 HG12 -0.18 0.04 0.06 -0.04 1.49 1.36 2jovA20 ILE 31 HG13 -0.14 -0.02 -0.01 -0.04 1.21 0.99 2jovA20 ILE 31 HG23 0.01 0.06 0.23 -0.04 0.93 1.20 2jovA20 ILE 31 HD13 -0.62 -0.02 -0.01 -0.04 0.88 0.19 2jovA20 SER 32 H 0.26 0.23 0.41 -0.55 8.46 8.81 2jovA20 SER 32 HA 0.03 0.09 0.43 -0.75 4.49 4.29 2jovA20 SER 32 HB2 0.01 0.28 0.04 -0.04 3.95 4.24 2jovA20 SER 32 HB3 0.02 -0.05 -0.18 -0.04 3.93 3.68 2jovA20 LYS 33 H 0.05 0.50 0.20 -0.55 8.42 8.61 2jovA20 LYS 33 HA -0.05 0.12 0.49 -0.75 4.32 4.12 2jovA20 LYS 33 HB2 -0.45 0.08 0.12 -0.04 1.87 1.58 2jovA20 LYS 33 HB3 -0.61 -0.01 0.13 -0.04 1.79 1.25 2jovA20 LYS 33 HG2 -0.06 -0.01 0.04 -0.04 1.46 1.39 2jovA20 LYS 33 HG3 -0.10 0.04 0.05 -0.04 1.46 1.41 2jovA20 LYS 33 HD2 0.04 0.00 0.04 -0.04 1.69 1.73 2jovA20 LYS 33 HD3 -0.01 -0.02 -0.03 -0.04 1.68 1.58 2jovA20 LYS 33 HE2 0.00 -0.00 -0.03 -0.04 2.99 2.92 2jovA20 LYS 33 HE3 0.02 0.05 0.00 -0.04 2.99 3.02 2jovA20 TRP 34 H 0.36 0.03 -0.36 -0.55 7.97 7.45 2jovA20 TRP 34 HA -0.28 0.07 0.35 -0.75 4.62 4.01 2jovA20 TRP 34 HB2 0.02 0.00 0.00 -0.04 3.23 3.22 2jovA20 TRP 34 HB3 0.19 0.07 -0.03 -0.04 3.23 3.43 2jovA20 TRP 34 HD1 -0.11 -0.16 0.08 -0.04 7.22 7.00 2jovA20 TRP 34 HE1 -0.00 0.31 -0.14 -0.04 10.20 10.32 2jovA20 TRP 34 HE3 0.17 -0.00 -0.02 -0.04 7.59 7.70 2jovA20 TRP 34 HZ2 0.06 -0.06 -0.46 -0.04 7.44 6.94 2jovA20 TRP 34 HZ3 -0.08 0.10 0.04 -0.04 7.13 7.15 2jovA20 TRP 34 HH2 -0.00 0.14 -0.01 -0.04 7.19 7.28 2jovA20 ILE 35 H 0.16 0.25 -0.33 -0.55 8.25 7.79 2jovA20 ILE 35 HA 0.16 0.11 0.39 -0.75 4.18 4.09 2jovA20 ILE 35 HB 0.07 0.01 0.13 -0.04 1.89 2.06 2jovA20 ILE 35 HG12 0.09 0.02 0.01 -0.04 1.49 1.57 2jovA20 ILE 35 HG13 0.11 -0.04 0.05 -0.04 1.21 1.29 2jovA20 ILE 35 HG23 0.07 0.01 -0.09 -0.04 0.93 0.88 2jovA20 ILE 35 HD13 0.04 0.02 0.03 -0.04 0.88 0.94 2jovA20 ASP 36 H 0.07 0.15 -0.09 -0.55 8.40 7.98 2jovA20 ASP 36 HA 0.07 0.08 0.34 -0.75 4.63 4.36 2jovA20 ASP 36 HB2 0.17 0.06 0.11 -0.04 2.71 3.01 2jovA20 ASP 36 HB3 0.09 0.01 0.05 -0.04 2.70 2.81 2jovA20 PHE 37 H 0.14 0.52 -0.23 -0.55 8.34 8.21 2jovA20 PHE 37 HA -0.24 0.02 0.39 -0.75 4.62 4.04 2jovA20 PHE 37 HB2 -1.02 0.06 0.11 -0.04 3.15 2.26 2jovA20 PHE 37 HB3 -1.38 0.00 -0.08 -0.04 3.06 1.57 2jovA20 PHE 37 HD2 -0.65 -0.04 -0.07 -0.04 7.28 6.48 2jovA20 PHE 37 HE2 -0.20 -0.00 -0.05 -0.04 7.38 7.09 2jovA20 PHE 37 HZ -0.15 -0.04 -0.02 -0.04 7.32 7.07 2jovA20 SER 38 H 0.16 0.55 -0.08 -0.55 8.46 8.55 2jovA20 SER 38 HA 0.30 0.03 0.43 -0.75 4.49 4.49 2jovA20 SER 38 HB2 0.45 -0.01 0.12 -0.04 3.95 4.47 2jovA20 SER 38 HB3 0.22 0.09 0.12 -0.04 3.93 4.31 2jovA20 ASN 39 H 0.11 0.44 -0.35 -0.55 8.53 8.18 2jovA20 ASN 39 HA 0.06 0.02 0.41 -0.75 4.76 4.50 2jovA20 ASN 39 HB2 0.07 0.07 0.08 -0.04 2.88 3.05 2jovA20 ASN 39 HB3 0.05 0.23 0.25 -0.04 2.79 3.27 2jovA20 ASN 39 HD21 0.05 -0.00 -0.01 -0.04 7.03 7.02 2jovA20 ASN 39 HD22 0.03 -0.02 -0.03 -0.04 7.74 7.68 2jovA20 VAL 40 H 0.02 0.59 -0.08 -0.55 8.24 8.21 2jovA20 VAL 40 HA -0.00 0.03 0.36 -0.75 4.13 3.77 2jovA20 VAL 40 HB -0.10 0.10 0.15 -0.04 2.12 2.22 2jovA20 VAL 40 HG13 -0.07 -0.02 -0.08 -0.04 0.97 0.76 2jovA20 VAL 40 HG23 -0.06 0.08 0.07 -0.04 0.95 0.99 2jovA20 LEU 41 H 0.02 0.45 -0.21 -0.55 8.37 8.08 2jovA20 LEU 41 HA -0.02 -0.01 0.39 -0.75 4.35 3.97 2jovA20 LEU 41 HB2 0.08 0.15 0.14 -0.04 1.64 1.97 2jovA20 LEU 41 HB3 0.01 -0.01 0.12 -0.04 1.64 1.72 2jovA20 LEU 41 HG 0.07 0.29 0.06 -0.04 1.64 2.01 2jovA20 LEU 41 HD13 0.26 -0.03 -0.16 -0.04 0.93 0.96 2jovA20 LEU 41 HD23 -0.00 -0.03 -0.04 -0.04 0.89 0.77 2jovA20 SER 42 H 0.03 0.38 -0.55 -0.55 8.46 7.77 2jovA20 SER 42 HA 0.01 0.01 0.39 -0.75 4.49 4.13 2jovA20 SER 42 HB2 0.05 0.07 0.17 -0.04 3.95 4.20 2jovA20 SER 42 HB3 0.04 0.13 0.11 -0.04 3.93 4.17 2jovA20 ARG 43 H 0.03 0.43 -0.51 -0.55 8.46 7.86 2jovA20 ARG 43 HA 0.18 0.15 0.73 -0.75 4.34 4.65 2jovA20 ARG 43 HB2 0.07 -0.07 0.21 -0.04 1.90 2.07 2jovA20 ARG 43 HB3 0.07 -0.00 0.00 -0.04 1.80 1.82 2jovA20 ARG 43 HG2 0.03 0.22 0.01 -0.04 1.67 1.89 2jovA20 ARG 43 HG3 0.03 -0.10 0.02 -0.04 1.67 1.58 2jovA20 ARG 43 HD2 0.04 0.13 -0.02 -0.04 3.22 3.33 2jovA20 ARG 43 HD3 0.02 -0.12 -0.05 -0.04 3.22 3.03 2jovA20 LEU 44 H -0.00 0.47 -0.13 -0.55 8.37 8.15 2jovA20 LEU 44 HA 0.08 0.11 0.93 -0.75 4.35 4.71 2jovA20 LEU 44 HB2 -0.01 0.07 -0.06 -0.04 1.64 1.61 2jovA20 LEU 44 HB3 -0.04 -0.00 0.24 -0.04 1.64 1.80 2jovA20 LEU 44 HG -0.02 -0.00 -0.25 -0.04 1.64 1.34 2jovA20 LEU 44 HD13 0.01 -0.00 -0.03 -0.04 0.93 0.86 2jovA20 LEU 44 HD23 -0.04 -0.03 -0.09 -0.04 0.89 0.69 2jovA20 TYR 45 H 0.20 0.20 0.11 -0.55 8.29 8.25 2jovA20 TYR 45 HA 0.01 0.31 1.02 -0.75 4.56 5.14 2jovA20 TYR 45 HB2 0.00 -0.05 0.11 -0.04 3.06 3.08 2jovA20 TYR 45 HB3 0.01 0.03 -0.04 -0.04 2.98 2.93 2jovA20 TYR 45 HD2 0.01 -0.01 -0.31 -0.04 7.15 6.80 2jovA20 TYR 45 HE2 0.01 0.02 -0.08 -0.04 6.85 6.76 2jovA20 VAL 46 H 0.00 0.51 0.22 -0.55 8.24 8.42 2jovA20 VAL 46 HA 0.04 0.14 0.81 -0.75 4.13 4.37 2jovA20 VAL 46 HB 0.01 -0.01 0.18 -0.04 2.12 2.26 2jovA20 VAL 46 HG13 -0.01 -0.01 -0.07 -0.04 0.97 0.85 2jovA20 VAL 46 HG23 -0.01 0.05 -0.06 -0.04 0.95 0.89 2jovA20 GLY 47 H 0.02 0.19 0.21 -0.55 8.43 8.31 2jovA20 GLY 47 HA2 0.04 0.38 0.84 -0.51 4.01 4.77 2jovA20 GLY 47 HA3 0.03 -0.08 0.23 -0.51 4.01 3.68 2jovA20 VAL 48 H 0.03 0.09 0.13 -0.55 8.24 7.94 2jovA20 VAL 48 HA 0.02 -0.03 0.36 -0.75 4.13 3.73 2jovA20 VAL 48 HB 0.01 0.23 0.10 -0.04 2.12 2.42 2jovA20 VAL 48 HG13 0.01 0.03 -0.07 -0.04 0.97 0.89 2jovA20 VAL 48 HG23 0.01 -0.05 -0.14 -0.04 0.95 0.73 2jovA20 PRO 49 HA 0.02 0.03 0.54 -0.51 4.44 4.51 2jovA20 PRO 49 HB2 0.01 -0.06 -0.07 -0.04 2.28 2.12 2jovA20 PRO 49 HB3 0.04 0.12 -0.32 -0.04 2.02 1.81 2jovA20 PRO 49 HG2 0.03 -0.10 0.13 -0.04 2.03 2.06 2jovA20 PRO 49 HG3 0.06 0.12 -0.02 -0.04 2.03 2.15 2jovA20 PRO 49 HD2 0.02 0.03 0.19 -0.04 3.68 3.88 2jovA20 PRO 49 HD3 0.03 0.01 0.09 -0.04 3.65 3.74 2jovA20 THR 50 H -0.03 0.12 0.17 -0.55 8.28 7.99 2jovA20 THR 50 HA -0.01 0.11 0.60 -0.75 4.39 4.33 2jovA20 THR 50 HB -0.02 -0.09 0.01 -0.04 4.32 4.18 2jovA20 THR 50 HG23 -0.01 0.06 -0.10 -0.04 1.22 1.14 2jovA20 LYS 51 H -0.02 0.07 -0.04 -0.55 8.42 7.87 2jovA20 LYS 51 HA -0.04 0.11 0.67 -0.75 4.32 4.31 2jovA20 LYS 51 HB2 -0.02 0.06 -0.06 -0.04 1.87 1.81 2jovA20 LYS 51 HB3 -0.02 -0.15 0.11 -0.04 1.79 1.69 2jovA20 LYS 51 HG2 -0.02 0.03 -0.11 -0.04 1.46 1.32 2jovA20 LYS 51 HG3 -0.01 0.01 -0.14 -0.04 1.46 1.28 2jovA20 LYS 51 HD2 -0.01 0.02 -0.04 -0.04 1.69 1.62 2jovA20 LYS 51 HD3 -0.01 -0.01 -0.02 -0.04 1.68 1.60 2jovA20 LYS 51 HE2 -0.01 -0.01 -0.05 -0.04 2.99 2.88 2jovA20 LYS 51 HE3 -0.01 0.02 -0.04 -0.04 2.99 2.92 2jovA20 SER 52 H -0.02 0.14 -0.03 -0.55 8.46 8.01 2jovA20 SER 52 HA -0.03 0.10 0.73 -0.75 4.49 4.54 2jovA20 SER 52 HB2 -0.02 0.04 -0.02 -0.04 3.95 3.91 2jovA20 SER 52 HB3 -0.02 -0.04 0.10 -0.04 3.93 3.94 2jovA20 GLY 53 H -0.02 0.68 0.25 -0.55 8.43 8.79 2jovA20 GLY 53 HA2 -0.01 -0.02 0.21 -0.51 4.01 3.67 2jovA20 GLY 53 HA3 -0.01 0.16 0.79 -0.51 4.01 4.44 2jovA20 ASN 54 H -0.02 0.50 0.11 -0.55 8.53 8.57 2jovA20 ASN 54 HA -0.01 0.20 0.88 -0.75 4.76 5.07 2jovA20 ASN 54 HB2 -0.02 -0.09 0.13 -0.04 2.88 2.86 2jovA20 ASN 54 HB3 -0.01 0.09 -0.02 -0.04 2.79 2.81 2jovA20 ASN 54 HD21 -0.02 -0.16 -0.08 -0.04 7.03 6.73 2jovA20 ASN 54 HD22 -0.03 0.68 -0.38 -0.04 7.74 7.97 2jovA20 VAL 55 H -0.01 0.23 0.02 -0.55 8.24 7.92 2jovA20 VAL 55 HA -0.02 0.03 0.37 -0.75 4.13 3.75 2jovA20 VAL 55 HB -0.01 0.04 0.09 -0.04 2.12 2.20 2jovA20 VAL 55 HG13 -0.02 -0.01 -0.33 -0.04 0.97 0.57 2jovA20 VAL 55 HG23 -0.01 0.01 -0.09 -0.04 0.95 0.82 2jovA20 VAL 56 H -0.02 0.69 0.44 -0.55 8.24 8.79 2jovA20 VAL 56 HA -0.02 0.14 0.72 -0.75 4.13 4.21 2jovA20 VAL 56 HB -0.03 -0.04 0.22 -0.04 2.12 2.23 2jovA20 VAL 56 HG13 -0.03 -0.00 -0.11 -0.04 0.97 0.79 2jovA20 VAL 56 HG23 -0.02 0.02 0.03 -0.04 0.95 0.93 2jovA20 CYS 57 H -0.05 0.25 0.20 -0.55 8.50 8.35 2jovA20 CYS 57 HA -0.05 0.22 0.83 -0.75 4.58 4.83 2jovA20 CYS 57 HB2 -0.12 -0.06 0.14 -0.04 2.97 2.89 2jovA20 CYS 57 HB3 -0.10 -0.00 -0.00 -0.04 2.97 2.82 2jovA20 LYS 58 H -0.04 0.27 0.03 -0.55 8.42 8.12 2jovA20 LYS 58 HA -0.05 0.04 0.94 -0.75 4.32 4.50 2jovA20 LYS 58 HB2 -0.02 0.04 -0.00 -0.04 1.87 1.84 2jovA20 LYS 58 HB3 -0.03 -0.00 -0.04 -0.04 1.79 1.68 2jovA20 LYS 58 HG2 -0.03 0.01 0.04 -0.04 1.46 1.44 2jovA20 LYS 58 HG3 -0.03 0.03 -0.15 -0.04 1.46 1.28 2jovA20 LYS 58 HD2 -0.02 0.02 -0.04 -0.04 1.69 1.61 2jovA20 LYS 58 HD3 -0.02 0.03 -0.04 -0.04 1.68 1.61 2jovA20 LYS 58 HE2 -0.01 0.01 -0.08 -0.04 2.99 2.87 2jovA20 LYS 58 HE3 -0.01 -0.04 -0.05 -0.04 2.99 2.85 2jovA20 ASN 59 H -0.04 0.26 -0.22 -0.55 8.53 7.99 2jovA20 ASN 59 HA -0.03 -0.16 0.10 -0.75 4.76 3.92 2jovA20 ASN 59 HB2 -0.02 0.02 -0.16 -0.04 2.88 2.68 2jovA20 ASN 59 HB3 -0.03 0.18 0.12 -0.04 2.79 3.01 2jovA20 ASN 59 HD21 -0.01 0.04 -0.02 -0.04 7.03 7.00 2jovA20 ASN 59 HD22 -0.00 0.10 -0.13 -0.04 7.74 7.67 2jovA20 ILE 60 H -0.12 0.43 -0.16 -0.55 8.25 7.85 2jovA20 ILE 60 HA -0.14 0.10 0.14 -0.75 4.18 3.52 2jovA20 ILE 60 HB -0.25 0.10 -0.05 -0.04 1.89 1.65 2jovA20 ILE 60 HG12 -0.44 0.00 -0.21 -0.04 1.49 0.81 2jovA20 ILE 60 HG13 -0.22 0.00 0.01 -0.04 1.21 0.96 2jovA20 ILE 60 HG23 -0.65 0.04 0.00 -0.04 0.93 0.28 2jovA20 ILE 60 HD13 -0.45 0.01 -0.02 -0.04 0.88 0.38 2jovA20 MET 61 H -0.11 0.22 0.18 -0.55 8.47 8.21 2jovA20 MET 61 HA -0.05 0.08 0.34 -0.75 4.52 4.14 2jovA20 MET 61 HB2 0.00 0.12 0.01 -0.04 2.15 2.25 2jovA20 MET 61 HB3 0.02 0.03 0.17 -0.04 2.03 2.21 2jovA20 MET 61 HG2 -0.28 -0.09 -0.34 -0.04 2.63 1.88 2jovA20 MET 61 HG3 -0.03 -0.00 -0.13 -0.04 2.56 2.36 2jovA20 MET 61 HE3 0.00 0.01 0.02 -0.04 2.10 2.09 2jovA20 ASN 62 H -0.04 0.32 -0.27 -0.55 8.53 7.99 2jovA20 ASN 62 HA -0.01 0.08 0.22 -0.75 4.76 4.29 2jovA20 ASN 62 HB2 -0.01 -0.06 -0.13 -0.04 2.88 2.64 2jovA20 ASN 62 HB3 0.00 0.21 0.14 -0.04 2.79 3.10 2jovA20 ASN 62 HD21 0.00 -0.02 0.03 -0.04 7.03 6.99 2jovA20 ASN 62 HD22 0.00 0.01 0.02 -0.04 7.74 7.73 2jovA20 THR 63 H -0.00 0.38 -0.83 -0.55 8.28 7.28 2jovA20 THR 63 HA 0.05 0.10 0.34 -0.75 4.39 4.12 2jovA20 THR 63 HB 0.11 0.10 0.10 -0.04 4.32 4.59 2jovA20 THR 63 HG23 0.18 -0.06 -0.07 -0.04 1.22 1.23 2jovA20 GLY 64 H -0.00 0.07 -0.30 -0.55 8.43 7.65 2jovA20 GLY 64 HA2 -0.00 0.02 0.24 -0.51 4.01 3.76 2jovA20 GLY 64 HA3 0.02 0.30 0.84 -0.51 4.01 4.66 2jovA20 VAL 65 H 0.06 0.12 -0.23 -0.55 8.24 7.64 2jovA20 VAL 65 HA 0.03 0.08 0.46 -0.75 4.13 3.94 2jovA20 VAL 65 HB 0.16 -0.02 0.04 -0.04 2.12 2.26 2jovA20 VAL 65 HG13 0.08 -0.06 -0.10 -0.04 0.97 0.85 2jovA20 VAL 65 HG23 0.08 0.03 -0.08 -0.04 0.95 0.94 2jovA20 ASP 66 H 0.01 0.14 0.27 -0.55 8.40 8.26 2jovA20 ASP 66 HA -0.04 0.14 1.04 -0.75 4.63 5.01 2jovA20 ASP 66 HB2 -0.01 -0.03 0.17 -0.04 2.71 2.81 2jovA20 ASP 66 HB3 -0.02 0.05 -0.04 -0.04 2.70 2.65 2jovA20 ILE 67 H -0.06 0.73 0.26 -0.55 8.25 8.63 2jovA20 ILE 67 HA 0.01 0.27 0.96 -0.75 4.18 4.66 2jovA20 ILE 67 HB -0.08 -0.15 0.30 -0.04 1.89 1.93 2jovA20 ILE 67 HG12 -0.22 0.03 0.01 -0.04 1.49 1.28 2jovA20 ILE 67 HG13 -0.26 0.01 0.00 -0.04 1.21 0.92 2jovA20 ILE 67 HG23 0.02 0.03 -0.12 -0.04 0.93 0.81 2jovA20 ILE 67 HD13 -0.01 0.00 -0.14 -0.04 0.88 0.70 2jovA20 ILE 68 H 0.00 0.61 0.27 -0.55 8.25 8.59 2jovA20 ILE 68 HA -0.01 0.33 0.95 -0.75 4.18 4.69 2jovA20 ILE 68 HB -0.01 -0.03 -0.23 -0.04 1.89 1.57 2jovA20 ILE 68 HG12 0.00 0.05 -0.11 -0.04 1.49 1.39 2jovA20 ILE 68 HG13 -0.01 -0.05 -0.12 -0.04 1.21 0.99 2jovA20 ILE 68 HG23 -0.01 -0.02 -0.44 -0.04 0.93 0.42 2jovA20 ILE 68 HD13 -0.00 0.01 -0.15 -0.04 0.88 0.69 2jovA20 CYS 69 H -0.02 0.67 0.33 -0.55 8.50 8.94 2jovA20 CYS 69 HA -0.02 0.10 0.79 -0.75 4.58 4.70 2jovA20 CYS 69 HB2 -0.02 0.04 0.08 -0.04 2.97 3.02 2jovA20 CYS 69 HB3 -0.02 -0.04 0.16 -0.04 2.97 3.03 2jovA20 THR 70 H -0.03 0.47 0.35 -0.55 8.28 8.52 2jovA20 THR 70 HA -0.02 -0.08 1.00 -0.75 4.39 4.53 2jovA20 THR 70 HB -0.02 -0.00 -0.16 -0.04 4.32 4.10 2jovA20 THR 70 HG23 -0.03 0.05 -0.14 -0.04 1.22 1.05 2jovA20 LYS 71 H -0.05 0.07 0.12 -0.55 8.42 8.01 2jovA20 LYS 71 HA -0.06 0.12 0.86 -0.75 4.32 4.50 2jovA20 LYS 71 HB2 -0.06 -0.01 0.06 -0.04 1.87 1.82 2jovA20 LYS 71 HB3 -0.08 -0.01 0.12 -0.04 1.79 1.78 2jovA20 LYS 71 HG2 -0.18 0.07 -0.37 -0.04 1.46 0.94 2jovA20 LYS 71 HG3 -0.09 -0.03 -0.00 -0.04 1.46 1.30 2jovA20 LYS 71 HD2 -0.06 -0.03 0.02 -0.04 1.69 1.58 2jovA20 LYS 71 HD3 -0.11 0.01 0.03 -0.04 1.68 1.57 2jovA20 LYS 71 HE2 -0.04 -0.01 -0.00 -0.04 2.99 2.89 2jovA20 LYS 71 HE3 -0.29 0.03 -0.06 -0.04 2.99 2.63 2jovA20 ASN 72 H -0.07 0.12 0.04 -0.55 8.53 8.06 2jovA20 ASN 72 HA -0.06 0.23 0.51 -0.75 4.76 4.68 2jovA20 ASN 72 HB2 -0.05 -0.02 0.13 -0.04 2.88 2.89 2jovA20 ASN 72 HB3 -0.04 0.03 -0.06 -0.04 2.79 2.68 2jovA20 ASN 72 HD21 -0.02 -0.00 -0.01 -0.04 7.03 6.96 2jovA20 ASN 72 HD22 -0.02 0.04 -0.03 -0.04 7.74 7.69 2jovA20 LEU 73 H -0.09 1.01 0.35 -0.55 8.37 9.09 2jovA20 LEU 73 HA -0.34 0.12 0.74 -0.75 4.35 4.12 2jovA20 LEU 73 HB2 -0.07 -0.17 0.14 -0.04 1.64 1.50 2jovA20 LEU 73 HB3 -0.13 0.03 -0.01 -0.04 1.64 1.49 2jovA20 LEU 73 HG -0.15 0.18 -0.04 -0.04 1.64 1.59 2jovA20 LEU 73 HD13 -0.03 -0.03 -0.05 -0.04 0.93 0.79 2jovA20 LEU 73 HD23 -0.68 -0.01 -0.18 -0.04 0.89 -0.02 2jovA20 PRO 74 HA 0.02 -0.02 0.37 -0.51 4.44 4.29 2jovA20 PRO 74 HB2 0.08 0.01 -0.13 -0.04 2.28 2.20 2jovA20 PRO 74 HB3 0.05 0.01 0.03 -0.04 2.02 2.07 2jovA20 PRO 74 HG2 0.31 -0.01 0.08 -0.04 2.03 2.37 2jovA20 PRO 74 HG3 0.15 0.03 0.06 -0.04 2.03 2.23 2jovA20 PRO 74 HD2 -0.20 0.07 0.24 -0.04 3.68 3.75 2jovA20 PRO 74 HD3 -0.05 0.22 0.16 -0.04 3.65 3.93 2jovA20 LYS 75 H 0.02 0.05 0.07 -0.55 8.42 8.01 2jovA20 LYS 75 HA 0.04 0.24 0.71 -0.75 4.32 4.56 2jovA20 LYS 75 HB2 0.01 0.17 0.09 -0.04 1.87 2.09 2jovA20 LYS 75 HB3 0.01 -0.19 0.23 -0.04 1.79 1.81 2jovA20 LYS 75 HG2 0.02 -0.02 -0.13 -0.04 1.46 1.29 2jovA20 LYS 75 HG3 0.02 0.05 0.07 -0.04 1.46 1.56 2jovA20 LYS 75 HD2 0.01 0.09 0.04 -0.04 1.69 1.79 2jovA20 LYS 75 HD3 0.01 -0.06 0.05 -0.04 1.68 1.64 2jovA20 LYS 75 HE2 0.01 0.01 0.03 -0.04 2.99 3.00 2jovA20 LYS 75 HE3 0.01 -0.01 0.02 -0.04 2.99 2.96 2jovA20 ASP 76 H 0.02 0.10 0.10 -0.55 8.40 8.07 2jovA20 ASP 76 HA 0.02 0.14 0.52 -0.75 4.63 4.56 2jovA20 ASP 76 HB2 0.01 -0.02 0.21 -0.04 2.71 2.87 2jovA20 ASP 76 HB3 0.01 0.01 0.03 -0.04 2.70 2.72 2jovA20 SER 77 H 0.02 0.39 0.16 -0.55 8.46 8.48 2jovA20 SER 77 HA 0.02 0.10 0.66 -0.75 4.49 4.51 2jovA20 SER 77 HB2 0.03 0.08 -0.02 -0.04 3.95 3.99 2jovA20 SER 77 HB3 0.01 0.01 0.20 -0.04 3.93 4.11 2jovA20 LEU 78 H 0.01 0.33 0.00 -0.55 8.37 8.17 2jovA20 LEU 78 HA -0.01 0.18 0.76 -0.75 4.35 4.53 2jovA20 LEU 78 HB2 0.01 0.01 0.15 -0.04 1.64 1.77 2jovA20 LEU 78 HB3 0.01 0.00 0.10 -0.04 1.64 1.71 2jovA20 LEU 78 HG 0.01 0.03 -0.18 -0.04 1.64 1.46 2jovA20 LEU 78 HD13 0.01 -0.00 -0.00 -0.04 0.93 0.89 2jovA20 LEU 78 HD23 0.00 0.02 -0.10 -0.04 0.89 0.77 2jovA20 GLU 79 H -0.04 0.34 -0.49 -0.55 8.60 7.86 2jovA20 GLU 79 HA 0.02 0.04 0.38 -0.75 4.29 3.97 2jovA20 GLU 79 HB2 -0.07 0.02 -0.00 -0.04 2.09 1.99 2jovA20 GLU 79 HB3 -0.14 0.05 -0.20 -0.04 1.99 1.66 2jovA20 GLU 79 HG2 -0.01 -0.05 -0.07 -0.04 2.34 2.17 2jovA20 GLU 79 HG3 -0.04 0.01 -0.05 -0.04 2.34 2.23 2jovA20 HIS 80 H 0.18 0.14 0.13 -0.55 8.41 8.32 2jovA20 HIS 80 HA -0.04 0.06 0.68 -0.75 4.63 4.58 2jovA20 HIS 80 HB2 0.07 -0.08 -0.09 -0.04 3.26 3.12 2jovA20 HIS 80 HB3 0.02 0.05 0.07 -0.04 3.20 3.30 2jovA20 HIS 80 HD2 0.00 -0.03 0.11 -0.04 6.97 7.01 2jovA20 HIS 80 HE1 0.01 0.00 0.03 -0.04 7.75 7.74 2jovA20 HIS 81 H 0.02 0.14 0.08 -0.55 8.41 8.11 2jovA20 HIS 81 HA -0.00 0.10 0.31 -0.75 4.63 4.28 2jovA20 HIS 81 HB2 0.14 -0.11 0.09 -0.04 3.26 3.35 2jovA20 HIS 81 HB3 0.07 0.03 0.00 -0.04 3.20 3.25 2jovA20 HIS 81 HD2 0.07 -0.03 0.04 -0.04 6.97 7.00 2jovA20 HIS 81 HE1 0.01 -0.00 -0.01 -0.04 7.75 7.71 2jovA20 HIS 82 H 0.30 -0.04 -0.21 -0.55 8.41 7.91 2jovA20 HIS 82 HA 0.06 0.23 0.52 -0.75 4.63 4.70 2jovA20 HIS 82 HB2 0.07 0.07 -0.14 -0.04 3.26 3.23 2jovA20 HIS 82 HB3 0.08 -0.12 0.12 -0.04 3.20 3.23 2jovA20 HIS 82 HD2 0.04 -0.01 -0.02 -0.04 6.97 6.93 2jovA20 HIS 82 HE1 0.01 -0.01 -0.00 -0.04 7.75 7.70 2jovA20 HIS 83 H 0.15 0.16 0.05 -0.55 8.41 8.23 2jovA20 HIS 83 HA 0.03 0.16 0.84 -0.75 4.63 4.90 2jovA20 HIS 83 HB2 -0.33 0.06 -0.31 -0.04 3.26 2.64 2jovA20 HIS 83 HB3 -0.10 -0.01 0.06 -0.04 3.20 3.10 2jovA20 HIS 83 HD2 -0.07 0.06 0.03 -0.04 6.97 6.95 2jovA20 HIS 83 HE1 0.18 0.00 -0.06 -0.04 7.75 7.82 2jovA20 HIS 84 H -0.03 0.29 0.09 -0.55 8.41 8.22 2jovA20 HIS 84 HA -0.12 0.11 0.62 -0.75 4.63 4.49 2jovA20 HIS 84 HB2 0.04 -0.06 -0.02 -0.04 3.26 3.18 2jovA20 HIS 84 HB3 -0.01 0.02 -0.04 -0.04 3.20 3.13 2jovA20 HIS 84 HD2 -0.02 -0.02 0.09 -0.04 6.97 6.98 2jovA20 HIS 84 HE1 0.08 -0.02 -0.01 -0.04 7.75 7.76 2jovA20 HIS 85 H -0.15 0.25 0.03 -0.55 8.41 7.99 2jovA20 HIS 85 HA -0.03 0.16 0.23 -0.75 4.63 4.23 2jovA20 HIS 85 HB2 -0.06 0.03 0.09 -0.04 3.26 3.28 2jovA20 HIS 85 HB3 -0.12 0.14 -0.07 -0.04 3.20 3.11 2jovA20 HIS 85 HD2 -0.72 -0.06 -0.24 -0.04 6.97 5.91 2jovA20 HIS 85 HE1 0.01 0.01 -0.01 -0.04 7.75 7.71