============================================================================= 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. PHE 9 1.000 -760.322-109.297 906.660 -99.200 -91.000 HIS 13 0.900 -751.936-121.859 897.908 -99.200 -91.000 HIS 16 0.900 -748.495-116.297 906.896 -99.200 -91.000 TYR 17 0.840 -755.765-118.994 911.066 -99.200 -91.000 TYR 32 0.840 -759.318-108.790 916.737 -99.200 -91.000 TYR 38 0.840 -745.241-113.515 913.495 -99.200 -91.000 TYR 39 0.840 -749.345-120.621 913.198 -99.200 -91.000 TRP 48 1.040 -742.472-120.829 914.762 -99.200 -91.000 TRP6 48 1.020 -744.143-122.438 915.226 -99.200 -91.000 TYR 58 0.840 -756.602-107.074 934.199 -99.200 -91.000 TRP 59 1.040 -754.509-112.041 928.613 -99.200 -91.000 TRP6 59 1.020 -755.294-109.907 927.971 -99.200 -91.000 PHE 80 1.000 -745.930-119.114 928.619 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1vovP1 MET 1 HA 0.02 0.01 0.25 -0.75 4.52 4.04 1vovP1 MET 1 HB2 0.01 0.02 0.07 -0.04 2.15 2.21 1vovP1 MET 1 HB3 0.02 -0.08 0.04 -0.04 2.03 1.97 1vovP1 MET 1 HG2 0.01 -0.10 -0.11 -0.04 2.63 2.39 1vovP1 MET 1 HG3 0.01 0.05 0.04 -0.04 2.56 2.62 1vovP1 MET 1 HE3 0.01 -0.02 -0.01 -0.04 2.10 2.04 1vovP1 VAL 2 H 0.02 0.29 0.08 -0.55 8.24 8.08 1vovP1 VAL 2 HA 0.02 -0.36 0.73 -0.75 4.13 3.76 1vovP1 VAL 2 HB 0.04 0.09 -0.12 -0.04 2.12 2.09 1vovP1 VAL 2 HG13 0.06 -0.00 -0.16 -0.04 0.97 0.83 1vovP1 VAL 2 HG23 0.03 0.08 -0.32 -0.04 0.95 0.69 1vovP1 LYS 3 H 0.00 -0.02 0.24 -0.55 8.42 8.08 1vovP1 LYS 3 HA -0.02 0.20 0.92 -0.75 4.32 4.66 1vovP1 LYS 3 HB2 -0.01 -0.07 0.13 -0.04 1.87 1.87 1vovP1 LYS 3 HB3 -0.04 0.02 0.23 -0.04 1.79 1.97 1vovP1 LYS 3 HG2 -0.01 0.09 0.11 -0.04 1.46 1.60 1vovP1 LYS 3 HG3 -0.00 -0.12 0.04 -0.04 1.46 1.34 1vovP1 LYS 3 HD2 -0.01 -0.04 0.02 -0.04 1.69 1.62 1vovP1 LYS 3 HD3 -0.02 0.08 0.08 -0.04 1.68 1.77 1vovP1 LYS 3 HE2 -0.01 0.04 0.04 -0.04 2.99 3.01 1vovP1 LYS 3 HE3 -0.01 -0.03 0.01 -0.04 2.99 2.92 1vovP1 ILE 4 H -0.07 0.49 0.41 -0.55 8.25 8.53 1vovP1 ILE 4 HA -0.16 0.47 0.81 -0.75 4.18 4.54 1vovP1 ILE 4 HB -0.15 -0.15 -0.15 -0.04 1.89 1.40 1vovP1 ILE 4 HG12 -0.30 0.04 -0.03 -0.04 1.49 1.16 1vovP1 ILE 4 HG13 -0.15 0.01 -0.82 -0.04 1.21 0.22 1vovP1 ILE 4 HG23 -0.25 0.02 -0.05 -0.04 0.93 0.62 1vovP1 ILE 4 HD13 -0.33 -0.05 -0.40 -0.04 0.88 0.05 1vovP1 ARG 5 H -0.15 0.21 0.12 -0.55 8.46 8.09 1vovP1 ARG 5 HA -0.09 0.02 0.60 -0.75 4.34 4.11 1vovP1 ARG 5 HB2 -0.04 -0.22 0.20 -0.04 1.90 1.80 1vovP1 ARG 5 HB3 -0.04 0.11 -0.12 -0.04 1.80 1.70 1vovP1 ARG 5 HG2 -0.05 -0.03 -0.22 -0.04 1.67 1.33 1vovP1 ARG 5 HG3 -0.03 0.10 -0.18 -0.04 1.67 1.53 1vovP1 ARG 5 HD2 0.03 0.04 0.01 -0.04 3.22 3.25 1vovP1 ARG 5 HD3 0.00 -0.02 -0.07 -0.04 3.22 3.09 1vovP1 LEU 6 H -0.03 0.19 0.12 -0.55 8.37 8.10 1vovP1 LEU 6 HA 0.01 0.22 0.80 -0.75 4.35 4.62 1vovP1 LEU 6 HB2 -0.08 -0.04 0.02 -0.04 1.64 1.49 1vovP1 LEU 6 HB3 0.12 0.06 -0.09 -0.04 1.64 1.69 1vovP1 LEU 6 HG -0.21 0.12 -0.08 -0.04 1.64 1.43 1vovP1 LEU 6 HD13 -0.17 0.00 -0.45 -0.04 0.93 0.27 1vovP1 LEU 6 HD23 -0.90 0.01 -0.10 -0.04 0.89 -0.14 1vovP1 ALA 7 H 0.25 0.14 0.06 -0.55 8.40 8.31 1vovP1 ALA 7 HA 0.19 0.28 0.84 -0.75 4.34 4.90 1vovP1 ALA 7 HB3 0.21 0.00 -0.09 -0.04 1.41 1.50 1vovP1 ARG 8 H 0.12 0.35 0.12 -0.55 8.46 8.51 1vovP1 ARG 8 HA -0.10 0.13 0.73 -0.75 4.34 4.34 1vovP1 ARG 8 HB2 -0.27 -0.01 -0.26 -0.04 1.90 1.31 1vovP1 ARG 8 HB3 -0.14 0.03 0.06 -0.04 1.80 1.70 1vovP1 ARG 8 HG2 -0.20 0.01 -0.15 -0.04 1.67 1.29 1vovP1 ARG 8 HG3 -0.37 -0.05 -0.01 -0.04 1.67 1.20 1vovP1 ARG 8 HD2 -0.33 0.01 -0.08 -0.04 3.22 2.78 1vovP1 ARG 8 HD3 -0.15 0.02 -0.06 -0.04 3.22 2.99 1vovP1 PHE 9 H 0.07 0.21 -0.00 -0.55 8.34 8.06 1vovP1 PHE 9 HA -0.01 0.05 0.49 -0.75 4.62 4.39 1vovP1 PHE 9 HB2 0.02 -0.08 -0.31 -0.04 3.15 2.74 1vovP1 PHE 9 HB3 0.01 0.01 0.14 -0.04 3.06 3.18 1vovP1 PHE 9 HD2 0.01 -0.00 -0.00 -0.04 7.28 7.24 1vovP1 PHE 9 HE2 -0.00 -0.03 0.04 -0.04 7.38 7.34 1vovP1 PHE 9 HZ -0.00 -0.04 0.02 -0.04 7.32 7.26 1vovP1 GLY 10 H 0.02 0.16 -0.00 -0.55 8.43 8.06 1vovP1 GLY 10 HA2 0.09 0.16 0.67 -0.51 4.01 4.42 1vovP1 GLY 10 HA3 0.04 -0.03 0.39 -0.51 4.01 3.91 1vovP1 SER 11 H 0.02 0.14 0.07 -0.55 8.46 8.14 1vovP1 SER 11 HA 0.02 0.21 0.81 -0.75 4.49 4.78 1vovP1 SER 11 HB2 0.02 -0.11 0.22 -0.04 3.95 4.04 1vovP1 SER 11 HB3 0.02 0.03 0.04 -0.04 3.93 3.98 1vovP1 LYS 12 H 0.03 0.21 0.15 -0.55 8.42 8.25 1vovP1 LYS 12 HA 0.01 0.19 0.94 -0.75 4.32 4.71 1vovP1 LYS 12 HB2 0.02 0.02 -0.03 -0.04 1.87 1.84 1vovP1 LYS 12 HB3 0.05 0.04 -0.01 -0.04 1.79 1.83 1vovP1 LYS 12 HG2 0.04 -0.17 0.12 -0.04 1.46 1.41 1vovP1 LYS 12 HG3 0.00 0.04 0.04 -0.04 1.46 1.51 1vovP1 LYS 12 HD2 0.05 0.02 -0.02 -0.04 1.69 1.69 1vovP1 LYS 12 HD3 0.02 0.01 0.00 -0.04 1.68 1.67 1vovP1 LYS 12 HE2 0.01 0.01 -0.02 -0.04 2.99 2.95 1vovP1 LYS 12 HE3 0.02 -0.01 -0.02 -0.04 2.99 2.93 1vovP1 HIS 13 H 0.03 0.15 0.11 -0.55 8.41 8.16 1vovP1 HIS 13 HA 0.00 0.02 0.33 -0.75 4.63 4.22 1vovP1 HIS 13 HB2 0.00 -0.06 -0.12 -0.04 3.26 3.04 1vovP1 HIS 13 HB3 0.01 0.12 0.07 -0.04 3.20 3.36 1vovP1 HIS 13 HD2 0.00 -0.01 0.02 -0.04 6.97 6.93 1vovP1 HIS 13 HE1 0.00 0.01 0.03 -0.04 7.75 7.75 1vovP1 ASN 14 H 0.05 -0.01 -0.59 -0.55 8.53 7.43 1vovP1 ASN 14 HA 0.11 0.11 0.43 -0.75 4.76 4.66 1vovP1 ASN 14 HB2 0.11 0.17 -0.16 -0.04 2.88 2.96 1vovP1 ASN 14 HB3 0.09 -0.08 -0.05 -0.04 2.79 2.70 1vovP1 ASN 14 HD21 -0.04 -0.01 -0.00 -0.04 7.03 6.93 1vovP1 ASN 14 HD22 -0.00 -0.06 0.03 -0.04 7.74 7.66 1vovP1 PRO 15 HA -0.01 0.02 0.48 -0.51 4.44 4.42 1vovP1 PRO 15 HB2 -0.19 0.04 -0.05 -0.04 2.28 2.04 1vovP1 PRO 15 HB3 -0.11 0.00 0.05 -0.04 2.02 1.92 1vovP1 PRO 15 HG2 -0.07 0.03 0.07 -0.04 2.03 2.02 1vovP1 PRO 15 HG3 -0.05 0.06 0.01 -0.04 2.03 2.01 1vovP1 PRO 15 HD2 -0.02 0.18 -0.01 -0.04 3.68 3.79 1vovP1 PRO 15 HD3 -0.05 -0.01 0.01 -0.04 3.65 3.56 1vovP1 HIS 16 H 0.00 0.15 0.10 -0.55 8.41 8.12 1vovP1 HIS 16 HA -0.02 0.11 0.78 -0.75 4.63 4.74 1vovP1 HIS 16 HB2 0.02 -0.09 0.17 -0.04 3.26 3.32 1vovP1 HIS 16 HB3 0.05 0.13 0.19 -0.04 3.20 3.52 1vovP1 HIS 16 HD2 -0.01 0.03 0.11 -0.04 6.97 7.05 1vovP1 HIS 16 HE1 0.00 -0.05 -0.11 -0.04 7.75 7.55 1vovP1 TYR 17 H 0.39 0.09 0.11 -0.55 8.29 8.33 1vovP1 TYR 17 HA 0.11 0.36 0.69 -0.75 4.56 4.97 1vovP1 TYR 17 HB2 0.18 -0.01 0.10 -0.04 3.06 3.28 1vovP1 TYR 17 HB3 0.06 -0.07 0.08 -0.04 2.98 3.01 1vovP1 TYR 17 HD2 0.12 -0.04 -0.08 -0.04 7.15 7.10 1vovP1 TYR 17 HE2 0.03 0.01 -0.14 -0.04 6.85 6.71 1vovP1 ARG 18 H 0.19 0.14 0.17 -0.55 8.46 8.41 1vovP1 ARG 18 HA 0.16 0.19 0.77 -0.75 4.34 4.70 1vovP1 ARG 18 HB2 0.15 -0.01 0.17 -0.04 1.90 2.16 1vovP1 ARG 18 HB3 0.12 -0.01 0.23 -0.04 1.80 2.10 1vovP1 ARG 18 HG2 0.14 0.06 -0.00 -0.04 1.67 1.82 1vovP1 ARG 18 HG3 0.15 -0.02 -0.03 -0.04 1.67 1.73 1vovP1 ARG 18 HD2 0.19 0.01 0.02 -0.04 3.22 3.40 1vovP1 ARG 18 HD3 0.13 0.01 0.05 -0.04 3.22 3.37 1vovP1 ILE 19 H 0.01 0.33 0.18 -0.55 8.25 8.22 1vovP1 ILE 19 HA -0.11 0.22 0.67 -0.75 4.18 4.21 1vovP1 ILE 19 HB -0.09 -0.06 -0.12 -0.04 1.89 1.59 1vovP1 ILE 19 HG12 -0.06 0.13 -0.09 -0.04 1.49 1.43 1vovP1 ILE 19 HG13 0.01 -0.03 -0.85 -0.04 1.21 0.30 1vovP1 ILE 19 HG23 -0.21 -0.00 -0.13 -0.04 0.93 0.55 1vovP1 ILE 19 HD13 -0.02 -0.06 -0.26 -0.04 0.88 0.49 1vovP1 VAL 20 H -0.29 0.24 0.03 -0.55 8.24 7.67 1vovP1 VAL 20 HA -1.41 0.18 0.84 -0.75 4.13 2.99 1vovP1 VAL 20 HB -0.22 -0.39 -0.06 -0.04 2.12 1.40 1vovP1 VAL 20 HG13 -0.12 0.05 -0.30 -0.04 0.97 0.55 1vovP1 VAL 20 HG23 -0.19 0.05 -0.65 -0.04 0.95 0.12 1vovP1 VAL 21 H -0.54 0.20 0.02 -0.55 8.24 7.37 1vovP1 VAL 21 HA -0.22 0.32 0.91 -0.75 4.13 4.39 1vovP1 VAL 21 HB -0.09 -0.40 0.29 -0.04 2.12 1.88 1vovP1 VAL 21 HG13 -0.10 0.05 -0.09 -0.04 0.97 0.78 1vovP1 VAL 21 HG23 -0.43 0.01 -0.15 -0.04 0.95 0.34 1vovP1 THR 22 H -0.03 0.53 0.04 -0.55 8.28 8.27 1vovP1 THR 22 HA 0.09 0.06 0.45 -0.75 4.39 4.22 1vovP1 THR 22 HB 0.34 0.14 -0.04 -0.04 4.32 4.71 1vovP1 THR 22 HG23 0.19 -0.01 -0.38 -0.04 1.22 0.98 1vovP1 ASP 23 H 0.06 0.13 0.08 -0.55 8.40 8.12 1vovP1 ASP 23 HA 0.04 0.12 0.51 -0.75 4.63 4.55 1vovP1 ASP 23 HB2 0.04 0.02 0.13 -0.04 2.71 2.85 1vovP1 ASP 23 HB3 0.04 -0.04 0.05 -0.04 2.70 2.70 1vovP1 ALA 24 H 0.02 0.12 0.26 -0.55 8.40 8.26 1vovP1 ALA 24 HA 0.02 0.10 0.35 -0.75 4.34 4.05 1vovP1 ALA 24 HB3 0.01 -0.05 0.11 -0.04 1.41 1.44 1vovP1 ARG 25 H 0.02 0.10 -0.12 -0.55 8.46 7.91 1vovP1 ARG 25 HA 0.02 0.10 0.38 -0.75 4.34 4.08 1vovP1 ARG 25 HB2 0.02 0.01 0.12 -0.04 1.90 2.00 1vovP1 ARG 25 HB3 0.01 0.02 0.18 -0.04 1.80 1.97 1vovP1 ARG 25 HG2 0.01 0.02 0.00 -0.04 1.67 1.66 1vovP1 ARG 25 HG3 0.01 -0.06 0.03 -0.04 1.67 1.61 1vovP1 ARG 25 HD2 0.01 0.00 0.03 -0.04 3.22 3.22 1vovP1 ARG 25 HD3 0.01 -0.00 0.01 -0.04 3.22 3.20 1vovP1 ARG 26 H 0.03 0.66 -0.00 -0.55 8.46 8.60 1vovP1 ARG 26 HA 0.02 0.19 0.99 -0.75 4.34 4.79 1vovP1 ARG 26 HB2 0.05 0.22 0.03 -0.04 1.90 2.16 1vovP1 ARG 26 HB3 0.03 -0.41 0.27 -0.04 1.80 1.65 1vovP1 ARG 26 HG2 0.02 0.00 -0.06 -0.04 1.67 1.59 1vovP1 ARG 26 HG3 0.03 -0.02 -0.41 -0.04 1.67 1.23 1vovP1 ARG 26 HD2 0.04 0.07 0.01 -0.04 3.22 3.30 1vovP1 ARG 26 HD3 0.02 -0.08 0.05 -0.04 3.22 3.17 1vovP1 LYS 27 H 0.03 0.10 0.19 -0.55 8.42 8.19 1vovP1 LYS 27 HA 0.03 0.17 0.67 -0.75 4.32 4.44 1vovP1 LYS 27 HB2 0.03 -0.14 0.10 -0.04 1.87 1.82 1vovP1 LYS 27 HB3 0.04 0.04 0.12 -0.04 1.79 1.94 1vovP1 LYS 27 HG2 0.02 0.07 0.02 -0.04 1.46 1.53 1vovP1 LYS 27 HG3 0.02 -0.02 0.09 -0.04 1.46 1.51 1vovP1 LYS 27 HD2 0.00 -0.03 0.01 -0.04 1.69 1.64 1vovP1 LYS 27 HD3 0.01 0.03 -0.01 -0.04 1.68 1.67 1vovP1 LYS 27 HE2 0.00 0.02 0.01 -0.04 2.99 2.98 1vovP1 LYS 27 HE3 0.01 0.02 0.01 -0.04 2.99 2.99 1vovP1 ARG 28 H 0.06 0.19 0.14 -0.55 8.46 8.29 1vovP1 ARG 28 HA 0.10 0.21 0.54 -0.75 4.34 4.43 1vovP1 ARG 28 HB2 0.09 0.04 0.18 -0.04 1.90 2.17 1vovP1 ARG 28 HB3 0.06 0.03 0.09 -0.04 1.80 1.94 1vovP1 ARG 28 HG2 0.05 -0.05 0.04 -0.04 1.67 1.68 1vovP1 ARG 28 HG3 0.08 0.03 -0.10 -0.04 1.67 1.64 1vovP1 ARG 28 HD2 0.04 0.01 0.03 -0.04 3.22 3.26 1vovP1 ARG 28 HD3 0.03 -0.01 0.01 -0.04 3.22 3.21 1vovP1 ASP 29 H 0.07 -0.13 -0.68 -0.55 8.40 7.11 1vovP1 ASP 29 HA 0.17 0.24 0.85 -0.75 4.63 5.13 1vovP1 ASP 29 HB2 0.09 -0.07 -0.02 -0.04 2.71 2.67 1vovP1 ASP 29 HB3 0.15 0.03 0.10 -0.04 2.70 2.94 1vovP1 GLY 30 H 0.03 0.15 -0.17 -0.55 8.43 7.90 1vovP1 GLY 30 HA2 -0.07 0.02 0.37 -0.51 4.01 3.82 1vovP1 GLY 30 HA3 -0.04 0.02 0.36 -0.51 4.01 3.85 1vovP1 LYS 31 H -0.11 0.02 0.16 -0.55 8.42 7.93 1vovP1 LYS 31 HA -0.46 0.16 0.61 -0.75 4.32 3.88 1vovP1 LYS 31 HB2 -0.11 -0.05 0.13 -0.04 1.87 1.80 1vovP1 LYS 31 HB3 -0.07 0.04 0.05 -0.04 1.79 1.76 1vovP1 LYS 31 HG2 -0.10 -0.18 0.17 -0.04 1.46 1.31 1vovP1 LYS 31 HG3 -0.14 0.00 0.08 -0.04 1.46 1.36 1vovP1 LYS 31 HD2 -0.04 -0.02 0.03 -0.04 1.69 1.62 1vovP1 LYS 31 HD3 -0.05 -0.05 0.04 -0.04 1.68 1.58 1vovP1 LYS 31 HE2 -0.01 -0.04 0.03 -0.04 2.99 2.92 1vovP1 LYS 31 HE3 -0.00 0.26 0.09 -0.04 2.99 3.30 1vovP1 TYR 32 H -0.14 0.10 0.12 -0.55 8.29 7.82 1vovP1 TYR 32 HA -0.00 0.29 0.97 -0.75 4.56 5.07 1vovP1 TYR 32 HB2 -0.01 0.11 0.16 -0.04 3.06 3.28 1vovP1 TYR 32 HB3 -0.02 -0.15 0.32 -0.04 2.98 3.08 1vovP1 TYR 32 HD2 -0.00 0.09 -0.19 -0.04 7.15 7.00 1vovP1 TYR 32 HE2 0.02 -0.03 -0.13 -0.04 6.85 6.67 1vovP1 ILE 33 H 0.16 -0.09 0.35 -0.55 8.25 8.12 1vovP1 ILE 33 HA 0.09 0.18 0.89 -0.75 4.18 4.58 1vovP1 ILE 33 HB 0.11 -0.04 0.01 -0.04 1.89 1.93 1vovP1 ILE 33 HG12 0.08 0.06 -0.14 -0.04 1.49 1.45 1vovP1 ILE 33 HG13 0.10 0.05 -0.41 -0.04 1.21 0.91 1vovP1 ILE 33 HG23 0.11 -0.01 0.02 -0.04 0.93 1.02 1vovP1 ILE 33 HD13 0.10 -0.02 -0.12 -0.04 0.88 0.81 1vovP1 GLU 34 H 0.06 -0.09 0.26 -0.55 8.60 8.28 1vovP1 GLU 34 HA 0.09 0.26 0.91 -0.75 4.29 4.79 1vovP1 GLU 34 HB2 0.04 0.04 -0.03 -0.04 2.09 2.10 1vovP1 GLU 34 HB3 -0.10 -0.05 -0.02 -0.04 1.99 1.79 1vovP1 GLU 34 HG2 0.02 0.03 -0.06 -0.04 2.34 2.29 1vovP1 GLU 34 HG3 0.03 -0.11 -0.05 -0.04 2.34 2.17 1vovP1 LYS 35 H 0.05 0.20 -0.06 -0.55 8.42 8.05 1vovP1 LYS 35 HA 0.04 0.08 0.49 -0.75 4.32 4.18 1vovP1 LYS 35 HB2 0.07 0.12 -0.12 -0.04 1.87 1.90 1vovP1 LYS 35 HB3 0.04 -0.01 0.06 -0.04 1.79 1.85 1vovP1 LYS 35 HG2 0.03 -0.02 -0.00 -0.04 1.46 1.42 1vovP1 LYS 35 HG3 0.05 0.02 0.05 -0.04 1.46 1.54 1vovP1 LYS 35 HD2 0.03 0.02 -0.00 -0.04 1.69 1.70 1vovP1 LYS 35 HD3 0.02 -0.01 0.01 -0.04 1.68 1.66 1vovP1 LYS 35 HE2 0.01 -0.02 0.01 -0.04 2.99 2.94 1vovP1 LYS 35 HE3 0.02 0.02 0.01 -0.04 2.99 2.99 1vovP1 ILE 36 H 0.01 0.14 -0.07 -0.55 8.25 7.79 1vovP1 ILE 36 HA 0.02 0.14 0.74 -0.75 4.18 4.33 1vovP1 ILE 36 HB 0.04 0.19 0.25 -0.04 1.89 2.33 1vovP1 ILE 36 HG12 0.05 -0.22 -0.05 -0.04 1.49 1.22 1vovP1 ILE 36 HG13 0.03 0.05 0.16 -0.04 1.21 1.41 1vovP1 ILE 36 HG23 0.04 -0.04 -0.12 -0.04 0.93 0.77 1vovP1 ILE 36 HD13 0.13 0.07 0.08 -0.04 0.88 1.12 1vovP1 GLY 37 H 0.04 0.21 0.09 -0.55 8.43 8.23 1vovP1 GLY 37 HA2 0.12 0.44 0.53 -0.51 4.01 4.59 1vovP1 GLY 37 HA3 0.06 0.09 0.72 -0.51 4.01 4.37 1vovP1 TYR 38 H 0.28 0.26 0.28 -0.55 8.29 8.56 1vovP1 TYR 38 HA 0.08 0.17 0.52 -0.75 4.56 4.58 1vovP1 TYR 38 HB2 0.09 0.02 0.19 -0.04 3.06 3.32 1vovP1 TYR 38 HB3 0.05 0.09 -0.21 -0.04 2.98 2.87 1vovP1 TYR 38 HD2 0.05 -0.01 -0.04 -0.04 7.15 7.11 1vovP1 TYR 38 HE2 0.04 -0.06 -0.34 -0.04 6.85 6.45 1vovP1 TYR 39 H 0.06 0.24 0.19 -0.55 8.29 8.23 1vovP1 TYR 39 HA -0.52 0.15 0.67 -0.75 4.56 4.10 1vovP1 TYR 39 HB2 -0.14 0.16 -0.13 -0.04 3.06 2.90 1vovP1 TYR 39 HB3 0.02 -0.00 0.05 -0.04 2.98 3.00 1vovP1 TYR 39 HD2 -0.13 -0.05 0.02 -0.04 7.15 6.94 1vovP1 TYR 39 HE2 0.16 -0.00 -0.07 -0.04 6.85 6.90 1vovP1 ASP 40 H -0.30 0.27 0.14 -0.55 8.40 7.96 1vovP1 ASP 40 HA -0.36 0.21 0.95 -0.75 4.63 4.68 1vovP1 ASP 40 HB2 0.05 0.03 0.09 -0.04 2.71 2.84 1vovP1 ASP 40 HB3 0.13 -0.03 0.37 -0.04 2.70 3.12 1vovP1 PRO 41 HA -0.58 0.05 0.37 -0.51 4.44 3.77 1vovP1 PRO 41 HB2 -0.24 0.05 0.10 -0.04 2.28 2.14 1vovP1 PRO 41 HB3 -0.05 -0.00 0.03 -0.04 2.02 1.95 1vovP1 PRO 41 HG2 -0.13 0.08 -0.11 -0.04 2.03 1.82 1vovP1 PRO 41 HG3 -0.23 -0.06 -0.00 -0.04 2.03 1.70 1vovP1 PRO 41 HD2 -1.08 0.28 0.35 -0.04 3.68 3.20 1vovP1 PRO 41 HD3 -0.66 0.32 -0.27 -0.04 3.65 3.01 1vovP1 ARG 42 H -0.27 0.14 -0.12 -0.55 8.46 7.66 1vovP1 ARG 42 HA -0.06 0.03 0.28 -0.75 4.34 3.84 1vovP1 ARG 42 HB2 -0.04 -0.07 -0.06 -0.04 1.90 1.69 1vovP1 ARG 42 HB3 -0.02 0.03 -0.01 -0.04 1.80 1.76 1vovP1 ARG 42 HG2 -0.18 -0.01 0.06 -0.04 1.67 1.49 1vovP1 ARG 42 HG3 0.02 0.01 0.01 -0.04 1.67 1.67 1vovP1 ARG 42 HD2 -0.04 -0.01 0.00 -0.04 3.22 3.13 1vovP1 ARG 42 HD3 0.00 0.00 -0.00 -0.04 3.22 3.18 1vovP1 LYS 43 H -0.07 0.19 -0.46 -0.55 8.42 7.52 1vovP1 LYS 43 HA -0.11 -0.02 0.34 -0.75 4.32 3.78 1vovP1 LYS 43 HB2 -0.06 0.07 -0.02 -0.04 1.87 1.82 1vovP1 LYS 43 HB3 -0.07 0.16 0.16 -0.04 1.79 2.00 1vovP1 LYS 43 HG2 -0.19 0.00 -0.06 -0.04 1.46 1.16 1vovP1 LYS 43 HG3 -0.42 -0.04 -0.02 -0.04 1.46 0.93 1vovP1 LYS 43 HD2 -0.14 -0.02 0.00 -0.04 1.69 1.49 1vovP1 LYS 43 HD3 -0.10 0.01 0.03 -0.04 1.68 1.58 1vovP1 LYS 43 HE2 -0.18 0.00 -0.02 -0.04 2.99 2.75 1vovP1 LYS 43 HE3 -0.34 -0.03 -0.03 -0.04 2.99 2.55 1vovP1 THR 44 H -0.05 -0.00 0.08 -0.55 8.28 7.76 1vovP1 THR 44 HA -0.06 0.20 0.77 -0.75 4.39 4.55 1vovP1 THR 44 HB -0.01 -0.02 -0.04 -0.04 4.32 4.21 1vovP1 THR 44 HG23 -0.02 0.03 -0.29 -0.04 1.22 0.90 1vovP1 THR 45 H 0.01 0.01 0.18 -0.55 8.28 7.93 1vovP1 THR 45 HA 0.00 0.18 0.61 -0.75 4.39 4.42 1vovP1 THR 45 HB 0.05 -0.03 0.15 -0.04 4.32 4.46 1vovP1 THR 45 HG23 0.04 0.00 0.04 -0.04 1.22 1.26 1vovP1 PRO 46 HA -0.04 0.11 0.38 -0.51 4.44 4.38 1vovP1 PRO 46 HB2 0.04 0.01 0.07 -0.04 2.28 2.35 1vovP1 PRO 46 HB3 0.00 0.04 0.13 -0.04 2.02 2.15 1vovP1 PRO 46 HG2 0.05 0.01 0.00 -0.04 2.03 2.05 1vovP1 PRO 46 HG3 0.03 0.04 0.07 -0.04 2.03 2.13 1vovP1 PRO 46 HD2 0.03 0.05 0.24 -0.04 3.68 3.96 1vovP1 PRO 46 HD3 0.01 0.17 0.22 -0.04 3.65 4.01 1vovP1 ASP 47 H 0.09 0.00 -0.58 -0.55 8.40 7.37 1vovP1 ASP 47 HA 0.26 0.13 0.82 -0.75 4.63 5.09 1vovP1 ASP 47 HB2 0.14 0.02 -0.03 -0.04 2.71 2.79 1vovP1 ASP 47 HB3 0.15 -0.02 0.01 -0.04 2.70 2.80 1vovP1 TRP 48 H 0.43 0.04 0.16 -0.55 7.97 8.05 1vovP1 TRP 48 HA -0.06 0.06 0.46 -0.75 4.62 4.32 1vovP1 TRP 48 HB2 -0.09 -0.02 0.16 -0.04 3.23 3.25 1vovP1 TRP 48 HB3 -0.02 0.23 -0.24 -0.04 3.23 3.16 1vovP1 TRP 48 HD1 0.04 -0.03 0.03 -0.04 7.22 7.22 1vovP1 TRP 48 HE1 0.04 -0.04 0.01 -0.04 10.20 10.18 1vovP1 TRP 48 HE3 0.10 0.08 -0.05 -0.04 7.59 7.68 1vovP1 TRP 48 HZ2 0.03 -0.07 -0.01 -0.04 7.44 7.35 1vovP1 TRP 48 HZ3 0.25 0.03 -0.05 -0.04 7.13 7.32 1vovP1 TRP 48 HH2 0.04 -0.00 -0.03 -0.04 7.19 7.15 1vovP1 LEU 49 H -0.09 0.13 0.21 -0.55 8.37 8.07 1vovP1 LEU 49 HA -0.51 0.26 0.94 -0.75 4.35 4.29 1vovP1 LEU 49 HB2 -1.31 0.05 -0.12 -0.04 1.64 0.22 1vovP1 LEU 49 HB3 -0.81 -0.03 0.03 -0.04 1.64 0.79 1vovP1 LEU 49 HG -0.17 -0.07 -0.27 -0.04 1.64 1.09 1vovP1 LEU 49 HD13 -0.24 -0.04 0.09 -0.04 0.93 0.70 1vovP1 LEU 49 HD23 -0.37 -0.01 -0.09 -0.04 0.89 0.37 1vovP1 LYS 50 H 0.18 0.30 0.04 -0.55 8.42 8.39 1vovP1 LYS 50 HA 0.09 0.10 0.65 -0.75 4.32 4.41 1vovP1 LYS 50 HB2 0.17 0.08 -0.11 -0.04 1.87 1.97 1vovP1 LYS 50 HB3 0.17 -0.02 -0.01 -0.04 1.79 1.89 1vovP1 LYS 50 HG2 0.02 0.03 -0.33 -0.04 1.46 1.14 1vovP1 LYS 50 HG3 0.04 -0.02 -0.05 -0.04 1.46 1.39 1vovP1 LYS 50 HD2 -0.04 0.01 -0.06 -0.04 1.69 1.56 1vovP1 LYS 50 HD3 -0.16 -0.00 -0.10 -0.04 1.68 1.38 1vovP1 LYS 50 HE2 -0.01 -0.02 -0.07 -0.04 2.99 2.85 1vovP1 LYS 50 HE3 -0.05 0.01 -0.06 -0.04 2.99 2.86 1vovP1 VAL 51 H 0.03 0.10 0.15 -0.55 8.24 7.97 1vovP1 VAL 51 HA 0.04 0.33 1.22 -0.75 4.13 4.97 1vovP1 VAL 51 HB 0.02 -0.05 0.15 -0.04 2.12 2.19 1vovP1 VAL 51 HG13 0.02 0.02 -0.10 -0.04 0.97 0.87 1vovP1 VAL 51 HG23 -0.03 0.01 -0.05 -0.04 0.95 0.84 1vovP1 ASP 52 H 0.01 0.04 0.16 -0.55 8.40 8.06 1vovP1 ASP 52 HA -0.01 -0.01 0.43 -0.75 4.63 4.29 1vovP1 ASP 52 HB2 0.01 -0.02 -0.09 -0.04 2.71 2.57 1vovP1 ASP 52 HB3 0.02 0.32 -0.01 -0.04 2.70 2.98 1vovP1 VAL 53 H -0.07 0.17 0.09 -0.55 8.24 7.88 1vovP1 VAL 53 HA 0.03 0.18 0.52 -0.75 4.13 4.11 1vovP1 VAL 53 HB -0.14 0.02 0.23 -0.04 2.12 2.20 1vovP1 VAL 53 HG13 -0.16 0.01 0.02 -0.04 0.97 0.79 1vovP1 VAL 53 HG23 -0.32 0.01 0.04 -0.04 0.95 0.64 1vovP1 GLU 54 H 0.00 0.24 -0.71 -0.55 8.60 7.58 1vovP1 GLU 54 HA -0.03 0.08 0.33 -0.75 4.29 3.91 1vovP1 GLU 54 HB2 -0.01 -0.03 0.05 -0.04 2.09 2.06 1vovP1 GLU 54 HB3 0.01 0.05 0.01 -0.04 1.99 2.03 1vovP1 GLU 54 HG2 -0.01 0.01 -0.01 -0.04 2.34 2.30 1vovP1 GLU 54 HG3 -0.02 0.02 -0.06 -0.04 2.34 2.25 1vovP1 ARG 55 H 0.09 0.12 -0.39 -0.55 8.46 7.74 1vovP1 ARG 55 HA -0.05 0.24 0.87 -0.75 4.34 4.63 1vovP1 ARG 55 HB2 0.20 0.04 0.02 -0.04 1.90 2.12 1vovP1 ARG 55 HB3 0.39 -0.03 0.06 -0.04 1.80 2.18 1vovP1 ARG 55 HG2 0.01 0.04 -0.13 -0.04 1.67 1.55 1vovP1 ARG 55 HG3 0.10 0.02 -0.02 -0.04 1.67 1.73 1vovP1 ARG 55 HD2 -0.08 0.04 0.02 -0.04 3.22 3.16 1vovP1 ARG 55 HD3 -0.09 -0.02 0.05 -0.04 3.22 3.12 1vovP1 ALA 56 H 0.11 0.35 -0.28 -0.55 8.40 8.03 1vovP1 ALA 56 HA 0.92 0.05 0.48 -0.75 4.34 5.04 1vovP1 ALA 56 HB3 0.17 0.04 0.19 -0.04 1.41 1.77 1vovP1 ARG 57 H -0.48 0.39 -0.29 -0.55 8.46 7.53 1vovP1 ARG 57 HA -0.10 0.13 0.70 -0.75 4.34 4.33 1vovP1 ARG 57 HB2 -0.12 0.04 -0.17 -0.04 1.90 1.60 1vovP1 ARG 57 HB3 -0.09 -0.00 0.02 -0.04 1.80 1.69 1vovP1 ARG 57 HG2 -0.03 0.03 0.07 -0.04 1.67 1.69 1vovP1 ARG 57 HG3 -0.05 0.04 -0.39 -0.04 1.67 1.22 1vovP1 ARG 57 HD2 -0.05 0.02 -0.07 -0.04 3.22 3.09 1vovP1 ARG 57 HD3 -0.04 -0.02 -0.01 -0.04 3.22 3.11 1vovP1 TYR 58 H -1.06 0.28 0.17 -0.55 8.29 7.13 1vovP1 TYR 58 HA -0.37 0.23 0.96 -0.75 4.56 4.64 1vovP1 TYR 58 HB2 -0.53 0.01 0.08 -0.04 3.06 2.57 1vovP1 TYR 58 HB3 -1.01 0.04 0.19 -0.04 2.98 2.16 1vovP1 TYR 58 HD2 -0.20 0.01 0.05 -0.04 7.15 6.96 1vovP1 TYR 58 HE2 -0.06 0.02 -0.01 -0.04 6.85 6.75 1vovP1 TRP 59 H -0.34 0.07 -0.33 -0.55 7.97 6.83 1vovP1 TRP 59 HA -0.03 0.26 1.02 -0.75 4.62 5.12 1vovP1 TRP 59 HB2 -0.01 -0.06 0.13 -0.04 3.23 3.25 1vovP1 TRP 59 HB3 -0.01 0.25 0.10 -0.04 3.23 3.53 1vovP1 TRP 59 HD1 0.02 0.05 -0.06 -0.04 7.22 7.18 1vovP1 TRP 59 HE1 0.02 -0.09 -0.21 -0.04 10.20 9.87 1vovP1 TRP 59 HE3 0.05 0.03 0.02 -0.04 7.59 7.64 1vovP1 TRP 59 HZ2 0.03 -0.07 -0.12 -0.04 7.44 7.24 1vovP1 TRP 59 HZ3 0.09 0.02 -0.04 -0.04 7.13 7.16 1vovP1 TRP 59 HH2 0.05 -0.01 -0.06 -0.04 7.19 7.13 1vovP1 LEU 60 H 0.14 0.15 0.09 -0.55 8.37 8.20 1vovP1 LEU 60 HA 0.05 0.11 0.35 -0.75 4.35 4.11 1vovP1 LEU 60 HB2 0.02 -0.01 0.05 -0.04 1.64 1.66 1vovP1 LEU 60 HB3 0.01 0.06 0.01 -0.04 1.64 1.68 1vovP1 LEU 60 HG 0.11 -0.03 0.05 -0.04 1.64 1.74 1vovP1 LEU 60 HD13 0.05 0.01 0.00 -0.04 0.93 0.95 1vovP1 LEU 60 HD23 0.04 0.01 -0.03 -0.04 0.89 0.87 1vovP1 SER 61 H -0.15 -0.06 -0.46 -0.55 8.46 7.24 1vovP1 SER 61 HA -0.15 0.08 0.31 -0.75 4.49 3.98 1vovP1 SER 61 HB2 -0.28 0.13 0.12 -0.04 3.95 3.87 1vovP1 SER 61 HB3 -0.70 -0.11 -0.10 -0.04 3.93 2.98 1vovP1 VAL 62 H -0.18 0.17 -0.46 -0.55 8.24 7.21 1vovP1 VAL 62 HA -0.10 0.26 1.01 -0.75 4.13 4.55 1vovP1 VAL 62 HB -0.02 0.00 0.07 -0.04 2.12 2.13 1vovP1 VAL 62 HG13 -0.27 -0.02 -0.19 -0.04 0.97 0.45 1vovP1 VAL 62 HG23 -0.06 -0.01 -0.09 -0.04 0.95 0.75 1vovP1 GLY 63 H 0.00 0.36 0.09 -0.55 8.43 8.34 1vovP1 GLY 63 HA2 0.02 -0.02 0.22 -0.51 4.01 3.72 1vovP1 GLY 63 HA3 0.02 0.22 0.98 -0.51 4.01 4.72 1vovP1 ALA 64 H 0.14 0.46 0.11 -0.55 8.40 8.57 1vovP1 ALA 64 HA 0.05 0.49 0.87 -0.75 4.34 5.00 1vovP1 ALA 64 HB3 0.22 -0.05 0.06 -0.04 1.41 1.59 1vovP1 GLN 65 H -0.00 0.38 0.25 -0.55 8.47 8.55 1vovP1 GLN 65 HA 0.01 0.13 0.84 -0.75 4.36 4.58 1vovP1 GLN 65 HB2 -0.00 0.03 0.06 -0.04 2.15 2.19 1vovP1 GLN 65 HB3 -0.01 -0.00 -0.06 -0.04 2.02 1.91 1vovP1 GLN 65 HG2 0.01 -0.01 -0.09 -0.04 2.40 2.27 1vovP1 GLN 65 HG3 0.02 -0.01 -0.09 -0.04 2.39 2.27 1vovP1 GLN 65 HE21 0.02 0.01 -0.22 -0.04 6.97 6.74 1vovP1 GLN 65 HE22 0.01 -0.02 -0.10 -0.04 7.69 7.55 1vovP1 PRO 66 HA -0.10 0.13 0.53 -0.51 4.44 4.49 1vovP1 PRO 66 HB2 -0.09 -0.33 0.23 -0.04 2.28 2.05 1vovP1 PRO 66 HB3 -0.10 0.05 0.03 -0.04 2.02 1.96 1vovP1 PRO 66 HG2 -0.04 0.06 -0.00 -0.04 2.03 2.01 1vovP1 PRO 66 HG3 -0.04 0.05 0.04 -0.04 2.03 2.04 1vovP1 PRO 66 HD2 -0.01 0.10 0.14 -0.04 3.68 3.87 1vovP1 PRO 66 HD3 -0.03 0.15 0.11 -0.04 3.65 3.83 1vovP1 THR 67 H -0.07 0.16 0.25 -0.55 8.28 8.07 1vovP1 THR 67 HA -0.05 0.23 0.61 -0.75 4.39 4.44 1vovP1 THR 67 HB -0.08 -0.39 0.08 -0.04 4.32 3.89 1vovP1 THR 67 HG23 -0.05 -0.01 0.16 -0.04 1.22 1.28 1vovP1 ASP 68 H -0.05 0.22 0.14 -0.55 8.40 8.16 1vovP1 ASP 68 HA -0.05 0.15 0.35 -0.75 4.63 4.33 1vovP1 ASP 68 HB2 -0.04 -0.03 0.07 -0.04 2.71 2.67 1vovP1 ASP 68 HB3 -0.04 0.08 0.05 -0.04 2.70 2.74 1vovP1 THR 69 H -0.08 -0.05 -0.36 -0.55 8.28 7.23 1vovP1 THR 69 HA -0.11 0.23 0.60 -0.75 4.39 4.36 1vovP1 THR 69 HB -0.13 -0.06 -0.02 -0.04 4.32 4.06 1vovP1 THR 69 HG23 -0.21 0.02 -0.11 -0.04 1.22 0.88 1vovP1 ALA 70 H -0.11 -0.06 -0.17 -0.55 8.40 7.51 1vovP1 ALA 70 HA -0.16 0.11 0.29 -0.75 4.34 3.83 1vovP1 ALA 70 HB3 -0.11 -0.08 0.04 -0.04 1.41 1.22 1vovP1 ARG 71 H -0.09 0.37 -0.16 -0.55 8.46 8.03 1vovP1 ARG 71 HA -0.09 0.06 0.65 -0.75 4.34 4.21 1vovP1 ARG 71 HB2 -0.05 -0.04 0.05 -0.04 1.90 1.81 1vovP1 ARG 71 HB3 -0.06 0.09 0.11 -0.04 1.80 1.90 1vovP1 ARG 71 HG2 -0.05 0.05 0.03 -0.04 1.67 1.66 1vovP1 ARG 71 HG3 -0.06 -0.12 -0.04 -0.04 1.67 1.40 1vovP1 ARG 71 HD2 -0.00 -0.00 -0.01 -0.04 3.22 3.16 1vovP1 ARG 71 HD3 -0.01 0.03 -0.04 -0.04 3.22 3.16 1vovP1 ARG 72 H -0.14 0.46 -0.58 -0.55 8.46 7.65 1vovP1 ARG 72 HA -0.07 0.19 0.54 -0.75 4.34 4.24 1vovP1 ARG 72 HB2 -0.13 0.19 0.15 -0.04 1.90 2.06 1vovP1 ARG 72 HB3 -0.16 -0.09 0.08 -0.04 1.80 1.59 1vovP1 ARG 72 HG2 -0.05 -0.04 -0.16 -0.04 1.67 1.39 1vovP1 ARG 72 HG3 -0.06 0.02 0.06 -0.04 1.67 1.65 1vovP1 ARG 72 HD2 -0.04 -0.02 -0.02 -0.04 3.22 3.10 1vovP1 ARG 72 HD3 -0.09 -0.03 0.03 -0.04 3.22 3.08 1vovP1 LEU 73 H -0.13 0.14 -0.04 -0.55 8.37 7.79 1vovP1 LEU 73 HA -0.04 0.23 0.55 -0.75 4.35 4.33 1vovP1 LEU 73 HB2 -0.04 0.02 -0.00 -0.04 1.64 1.58 1vovP1 LEU 73 HB3 0.06 -0.10 0.16 -0.04 1.64 1.71 1vovP1 LEU 73 HG 0.00 0.02 -0.49 -0.04 1.64 1.13 1vovP1 LEU 73 HD13 0.18 -0.00 -0.05 -0.04 0.93 1.01 1vovP1 LEU 73 HD23 0.02 0.04 0.07 -0.04 0.89 0.98 1vovP1 LEU 74 H -0.09 0.21 -0.17 -0.55 8.37 7.77 1vovP1 LEU 74 HA -0.06 0.10 0.47 -0.75 4.35 4.11 1vovP1 LEU 74 HB2 -0.01 0.04 -0.01 -0.04 1.64 1.61 1vovP1 LEU 74 HB3 0.04 0.01 0.13 -0.04 1.64 1.78 1vovP1 LEU 74 HG -0.10 -0.14 0.22 -0.04 1.64 1.58 1vovP1 LEU 74 HD13 -0.06 0.02 -0.10 -0.04 0.93 0.74 1vovP1 LEU 74 HD23 -0.15 0.02 0.02 -0.04 0.89 0.74 1vovP1 ARG 75 H -0.09 0.03 -0.91 -0.55 8.46 6.94 1vovP1 ARG 75 HA -0.32 0.10 0.59 -0.75 4.34 3.96 1vovP1 ARG 75 HB2 -0.25 0.03 0.02 -0.04 1.90 1.65 1vovP1 ARG 75 HB3 -0.54 0.04 0.10 -0.04 1.80 1.35 1vovP1 ARG 75 HG2 -1.48 0.02 -0.08 -0.04 1.67 0.10 1vovP1 ARG 75 HG3 -0.26 -0.07 -0.88 -0.04 1.67 0.42 1vovP1 ARG 75 HD2 -0.29 0.02 -0.05 -0.04 3.22 2.86 1vovP1 ARG 75 HD3 -0.11 -0.00 -0.09 -0.04 3.22 2.97 1vovP1 GLN 76 H -0.00 0.07 -0.13 -0.55 8.47 7.87 1vovP1 GLN 76 HA -0.01 0.20 0.78 -0.75 4.36 4.58 1vovP1 GLN 76 HB2 0.00 0.05 -0.13 -0.04 2.15 2.03 1vovP1 GLN 76 HB3 0.07 -0.06 0.10 -0.04 2.02 2.09 1vovP1 GLN 76 HG2 0.07 -0.01 -0.23 -0.04 2.40 2.19 1vovP1 GLN 76 HG3 0.02 0.03 0.04 -0.04 2.39 2.44 1vovP1 GLN 76 HE21 0.03 0.00 -0.00 -0.04 6.97 6.96 1vovP1 GLN 76 HE22 0.02 0.01 0.01 -0.04 7.69 7.69 1vovP1 ALA 77 H 0.11 0.11 0.07 -0.55 8.40 8.15 1vovP1 ALA 77 HA 0.14 0.21 0.59 -0.75 4.34 4.52 1vovP1 ALA 77 HB3 0.32 -0.00 0.12 -0.04 1.41 1.80 1vovP1 GLY 78 H 0.18 0.17 0.08 -0.55 8.43 8.32 1vovP1 GLY 78 HA2 0.11 0.11 0.39 -0.51 4.01 4.11 1vovP1 GLY 78 HA3 0.12 0.06 0.38 -0.51 4.01 4.05 1vovP1 VAL 79 H 0.16 0.30 0.17 -0.55 8.24 8.32 1vovP1 VAL 79 HA 0.08 0.08 0.88 -0.75 4.13 4.42 1vovP1 VAL 79 HB 0.35 0.08 -0.09 -0.04 2.12 2.41 1vovP1 VAL 79 HG13 0.17 -0.01 0.03 -0.04 0.97 1.12 1vovP1 VAL 79 HG23 0.03 -0.03 -0.35 -0.04 0.95 0.56 1vovP1 PHE 80 H 0.32 0.16 0.07 -0.55 8.34 8.34 1vovP1 PHE 80 HA 0.02 0.16 0.93 -0.75 4.62 4.97 1vovP1 PHE 80 HB2 0.02 0.05 0.10 -0.04 3.15 3.28 1vovP1 PHE 80 HB3 0.02 -0.02 -0.09 -0.04 3.06 2.93 1vovP1 PHE 80 HD2 0.01 -0.13 -0.22 -0.04 7.28 6.91 1vovP1 PHE 80 HE2 0.01 0.08 0.01 -0.04 7.38 7.45 1vovP1 PHE 80 HZ 0.03 -0.01 -0.01 -0.04 7.32 7.29 1vovP1 ARG 81 H 0.01 0.20 -0.04 -0.55 8.46 8.08 1vovP1 ARG 81 HA 0.06 0.09 0.38 -0.75 4.34 4.11 1vovP1 ARG 81 HB2 0.02 -0.01 0.06 -0.04 1.90 1.92 1vovP1 ARG 81 HB3 0.00 -0.01 0.05 -0.04 1.80 1.80 1vovP1 ARG 81 HG2 0.02 0.00 -0.03 -0.04 1.67 1.62 1vovP1 ARG 81 HG3 0.03 0.03 -0.06 -0.04 1.67 1.63 1vovP1 ARG 81 HD2 0.03 -0.02 -0.01 -0.04 3.22 3.18 1vovP1 ARG 81 HD3 0.03 0.02 0.00 -0.04 3.22 3.23 1vovP1 GLN 82 H 0.02 0.05 -0.24 -0.55 8.47 7.75 1vovP1 GLN 82 HA 0.05 0.26 0.90 -0.75 4.36 4.82 1vovP1 GLN 82 HB2 0.02 0.03 0.11 -0.04 2.15 2.28 1vovP1 GLN 82 HB3 0.02 0.03 -0.03 -0.04 2.02 1.99 1vovP1 GLN 82 HG2 -0.02 -0.11 0.04 -0.04 2.40 2.26 1vovP1 GLN 82 HG3 -0.01 0.03 0.09 -0.04 2.39 2.45 1vovP1 GLN 82 HE21 -0.02 0.03 -0.01 -0.04 6.97 6.93 1vovP1 GLN 82 HE22 -0.03 -0.06 -0.01 -0.04 7.69 7.55 1vovP1 GLU 83 H 0.11 0.34 -0.27 -0.55 8.60 8.23 1vovP1 GLU 83 HA 0.24 0.08 0.19 -0.75 4.29 4.05 1vovP1 GLU 83 HB2 0.07 0.02 0.05 -0.04 2.09 2.18 1vovP1 GLU 83 HB3 0.05 0.02 0.04 -0.04 1.99 2.06 1vovP1 GLU 83 HG2 0.17 -0.08 -0.01 -0.04 2.34 2.37 1vovP1 GLU 83 HG3 0.16 0.24 -0.02 -0.04 2.34 2.68