============================================================================= 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 8 1.000 4.662 43.395 -0.893 -99.200 -91.000 PHE 14 1.000 -6.823 38.105 -6.466 -99.200 -91.000 HIS 20 0.900 -14.298 48.137 -6.219 -99.200 -91.000 PHE 28 1.000 -22.071 38.518 -0.524 -99.200 -91.000 PHE 31 1.000 -22.510 41.208 5.585 -99.200 -91.000 TYR 43 0.840 -21.644 46.722 14.730 -99.200 -91.000 HIS 63 0.900 0.790 50.976 -0.682 -99.200 -91.000 TYR 65 0.840 -6.300 44.345 3.684 -99.200 -91.000 TYR 71 0.840 -9.340 40.700 0.517 -99.200 -91.000 TYR 85 0.840 -24.975 44.310 16.942 -99.200 -91.000 HIS 98 0.900 -27.872 31.730 3.447 -99.200 -91.000 TYR 108 0.840 -11.395 31.993 3.415 -99.200 -91.000 PHE 119 1.000 0.831 37.875 -6.798 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3daiA1 SER 979 HA 0.01 0.05 0.19 -0.75 4.49 3.98 3daiA1 SER 979 HB2 -0.01 -0.09 0.15 -0.04 3.95 3.96 3daiA1 SER 979 HB3 -0.01 0.13 0.09 -0.04 3.93 4.11 3daiA1 MET 980 H 0.00 0.17 0.13 -0.55 8.47 8.22 3daiA1 MET 980 HA 0.01 0.13 0.61 -0.75 4.52 4.52 3daiA1 GLN 981 H -0.02 0.12 -0.04 -0.55 8.47 7.99 3daiA1 GLN 981 HA -0.03 0.09 0.46 -0.75 4.36 4.12 3daiA1 GLN 981 HB2 -0.04 -0.00 0.08 -0.04 2.15 2.14 3daiA1 GLN 981 HB3 -0.05 0.05 -0.04 -0.04 2.02 1.94 3daiA1 GLU 982 H -0.05 0.13 -0.39 -0.55 8.60 7.74 3daiA1 GLU 982 HA -0.25 0.03 0.45 -0.75 4.29 3.77 3daiA1 GLU 982 HB2 -0.04 0.29 0.12 -0.04 2.09 2.42 3daiA1 GLU 982 HB3 -0.16 0.01 0.01 -0.04 1.99 1.81 3daiA1 GLU 982 HG2 -0.17 -0.03 0.01 -0.04 2.34 2.11 3daiA1 GLU 982 HG3 -0.09 -0.14 -0.01 -0.04 2.34 2.06 3daiA1 GLU 983 H -0.01 0.58 -0.04 -0.55 8.60 8.59 3daiA1 GLU 983 HA 0.13 0.05 0.55 -0.75 4.29 4.27 3daiA1 GLU 983 HB2 0.03 0.04 0.18 -0.04 2.09 2.30 3daiA1 GLU 983 HB3 0.07 -0.03 0.06 -0.04 1.99 2.04 3daiA1 ASP 984 H -0.02 0.48 -0.23 -0.55 8.40 8.09 3daiA1 ASP 984 HA 0.02 0.04 0.56 -0.75 4.63 4.50 3daiA1 ASP 984 HB2 -0.01 0.14 0.13 -0.04 2.71 2.93 3daiA1 ASP 984 HB3 0.01 -0.05 0.01 -0.04 2.70 2.63 3daiA1 THR 985 H -0.12 0.42 -0.15 -0.55 8.28 7.88 3daiA1 THR 985 HA 0.06 -0.01 0.53 -0.75 4.39 4.21 3daiA1 THR 985 HB -0.54 0.20 0.20 -0.04 4.32 4.15 3daiA1 THR 985 HG23 -0.54 -0.02 -0.08 -0.04 1.22 0.53 3daiA1 PHE 986 H -0.22 0.55 -0.02 -0.55 8.34 8.10 3daiA1 PHE 986 HA 0.01 0.03 0.55 -0.75 4.62 4.45 3daiA1 PHE 986 HB2 -0.05 0.07 0.15 -0.04 3.15 3.28 3daiA1 PHE 986 HB3 -0.08 0.02 0.05 -0.04 3.06 3.01 3daiA1 PHE 986 HD2 -0.02 -0.03 0.03 -0.04 7.28 7.21 3daiA1 PHE 986 HE2 -0.03 0.10 0.06 -0.04 7.38 7.46 3daiA1 PHE 986 HZ -0.03 -0.04 -0.04 -0.04 7.32 7.17 3daiA1 ARG 987 H 0.10 0.54 -0.15 -0.55 8.46 8.39 3daiA1 ARG 987 HA 0.03 0.04 0.58 -0.75 4.34 4.24 3daiA1 ARG 987 HB2 0.04 0.10 0.17 -0.04 1.90 2.17 3daiA1 ARG 987 HB3 0.05 0.04 0.18 -0.04 1.80 2.03 3daiA1 ARG 987 HG2 0.04 -0.03 -0.12 -0.04 1.67 1.51 3daiA1 ARG 987 HG3 0.03 -0.02 0.07 -0.04 1.67 1.71 3daiA1 ARG 987 HD2 0.04 0.03 0.01 -0.04 3.22 3.26 3daiA1 ARG 987 HD3 0.03 -0.02 0.00 -0.04 3.22 3.19 3daiA1 GLU 988 H 0.11 0.64 -0.10 -0.55 8.60 8.70 3daiA1 GLU 988 HA 0.04 -0.01 0.50 -0.75 4.29 4.07 3daiA1 GLU 988 HB2 0.05 0.01 0.15 -0.04 2.09 2.27 3daiA1 GLU 988 HB3 0.25 0.13 0.21 -0.04 1.99 2.54 3daiA1 GLU 988 HG2 -0.45 -0.02 -0.22 -0.04 2.34 1.61 3daiA1 GLU 988 HG3 -0.13 -0.05 0.06 -0.04 2.34 2.18 3daiA1 LEU 989 H 0.33 0.59 -0.10 -0.55 8.37 8.64 3daiA1 LEU 989 HA 0.24 -0.06 0.46 -0.75 4.35 4.24 3daiA1 LEU 989 HB2 0.37 -0.01 0.08 -0.04 1.64 2.05 3daiA1 LEU 989 HB3 0.26 0.22 0.16 -0.04 1.64 2.24 3daiA1 LEU 989 HG 0.16 0.02 -0.33 -0.04 1.64 1.44 3daiA1 LEU 989 HD13 0.20 -0.05 -0.09 -0.04 0.93 0.96 3daiA1 LEU 989 HD23 0.18 0.04 -0.40 -0.04 0.89 0.66 3daiA1 ARG 990 H 0.11 0.63 -0.11 -0.55 8.46 8.53 3daiA1 ARG 990 HA 0.06 -0.04 0.42 -0.75 4.34 4.02 3daiA1 ARG 990 HB2 0.03 0.10 0.18 -0.04 1.90 2.16 3daiA1 ARG 990 HB3 0.04 -0.07 0.00 -0.04 1.80 1.73 3daiA1 ARG 990 HG2 0.03 -0.07 0.09 -0.04 1.67 1.68 3daiA1 ARG 990 HG3 -0.01 0.27 0.12 -0.04 1.67 2.01 3daiA1 ARG 990 HD2 0.01 0.02 -0.01 -0.04 3.22 3.20 3daiA1 ARG 990 HD3 -0.29 -0.00 0.07 -0.04 3.22 2.95 3daiA1 ILE 991 H 0.06 0.59 -0.11 -0.55 8.25 8.24 3daiA1 ILE 991 HA 0.02 -0.01 0.45 -0.75 4.18 3.89 3daiA1 ILE 991 HB 0.04 0.13 0.21 -0.04 1.89 2.23 3daiA1 ILE 991 HG12 0.03 -0.05 0.04 -0.04 1.49 1.46 3daiA1 ILE 991 HG13 0.04 0.17 0.08 -0.04 1.21 1.46 3daiA1 ILE 991 HG23 0.02 -0.02 -0.08 -0.04 0.93 0.80 3daiA1 ILE 991 HD13 0.02 -0.03 -0.04 -0.04 0.88 0.79 3daiA1 PHE 992 H 0.13 0.68 -0.05 -0.55 8.34 8.55 3daiA1 PHE 992 HA -0.09 -0.00 0.45 -0.75 4.62 4.23 3daiA1 PHE 992 HB2 -0.17 0.01 0.12 -0.04 3.15 3.06 3daiA1 PHE 992 HB3 -0.11 0.13 0.21 -0.04 3.06 3.25 3daiA1 PHE 992 HD2 -0.14 0.03 -0.05 -0.04 7.28 7.07 3daiA1 PHE 992 HE2 -0.12 0.00 -0.12 -0.04 7.38 7.10 3daiA1 PHE 992 HZ -0.07 -0.01 -0.17 -0.04 7.32 7.03 3daiA1 LEU 993 H 0.01 0.73 -0.04 -0.55 8.37 8.52 3daiA1 LEU 993 HA -0.59 -0.05 0.38 -0.75 4.35 3.33 3daiA1 LEU 993 HB2 -0.08 0.13 0.13 -0.04 1.64 1.77 3daiA1 LEU 993 HB3 -0.40 -0.07 0.01 -0.04 1.64 1.14 3daiA1 LEU 993 HG -0.01 0.22 0.01 -0.04 1.64 1.83 3daiA1 LEU 993 HD13 -0.03 -0.01 -0.12 -0.04 0.93 0.73 3daiA1 LEU 993 HD23 -0.88 -0.04 -0.04 -0.04 0.89 -0.11 3daiA1 ARG 994 H -0.09 0.71 -0.09 -0.55 8.46 8.44 3daiA1 ARG 994 HA -0.17 -0.01 0.51 -0.75 4.34 3.91 3daiA1 ARG 994 HB2 -0.02 0.14 0.16 -0.04 1.90 2.15 3daiA1 ARG 994 HB3 0.00 -0.06 -0.03 -0.04 1.80 1.68 3daiA1 ARG 994 HG2 -0.03 -0.07 0.06 -0.04 1.67 1.59 3daiA1 ARG 994 HG3 0.00 0.16 0.05 -0.04 1.67 1.85 3daiA1 ARG 994 HD2 0.05 -0.00 -0.02 -0.04 3.22 3.21 3daiA1 ARG 994 HD3 0.08 -0.04 -0.01 -0.04 3.22 3.21 3daiA1 ASN 995 H -0.14 0.54 -0.13 -0.55 8.53 8.26 3daiA1 ASN 995 HA 0.01 0.02 0.54 -0.75 4.76 4.58 3daiA1 ASN 995 HB2 -0.04 0.02 0.13 -0.04 2.88 2.94 3daiA1 ASN 995 HB3 -0.19 0.15 0.21 -0.04 2.79 2.92 3daiA1 ASN 995 HD21 -0.01 -0.02 -0.01 -0.04 7.03 6.95 3daiA1 ASN 995 HD22 -0.00 -0.00 0.03 -0.04 7.74 7.72 3daiA1 VAL 996 H -0.42 0.56 -0.04 -0.55 8.24 7.79 3daiA1 VAL 996 HA -0.17 0.02 0.38 -0.75 4.13 3.61 3daiA1 VAL 996 HB -0.44 0.08 0.12 -0.04 2.12 1.83 3daiA1 VAL 996 HG13 -0.07 -0.02 -0.11 -0.04 0.97 0.74 3daiA1 VAL 996 HG23 -0.86 0.05 -0.01 -0.04 0.95 0.09 3daiA1 THR 997 H -0.17 0.62 -0.14 -0.55 8.28 8.04 3daiA1 THR 997 HA 0.02 -0.03 0.39 -0.75 4.39 4.02 3daiA1 THR 997 HB -0.20 0.07 0.15 -0.04 4.32 4.30 3daiA1 THR 997 HG23 -0.02 -0.03 -0.02 -0.04 1.22 1.11 3daiA1 HIS 998 H -0.15 0.68 -0.11 -0.55 8.41 8.29 3daiA1 HIS 998 HA 0.03 -0.02 0.58 -0.75 4.63 4.46 3daiA1 HIS 998 HB2 -0.02 0.00 0.18 -0.04 3.26 3.38 3daiA1 HIS 998 HB3 0.00 0.00 0.01 -0.04 3.20 3.17 3daiA1 HIS 998 HD2 -0.01 -0.02 -0.07 -0.04 6.97 6.82 3daiA1 HIS 998 HE1 0.02 -0.02 -0.01 -0.04 7.75 7.70 3daiA1 ARG 999 H 0.05 0.52 -0.17 -0.55 8.46 8.31 3daiA1 ARG 999 HA 0.06 0.01 0.48 -0.75 4.34 4.14 3daiA1 ARG 999 HB2 0.01 0.13 0.18 -0.04 1.90 2.18 3daiA1 ARG 999 HB3 0.04 -0.06 0.03 -0.04 1.80 1.77 3daiA1 ARG 999 HG2 0.02 -0.06 0.03 -0.04 1.67 1.62 3daiA1 ARG 999 HG3 0.03 -0.00 0.03 -0.04 1.67 1.69 3daiA1 ARG 999 HD2 -0.02 -0.05 -0.05 -0.04 3.22 3.06 3daiA1 ARG 999 HD3 -0.05 0.06 -0.14 -0.04 3.22 3.06 3daiA1 LEU 1000 H 0.07 0.47 -0.17 -0.55 8.37 8.20 3daiA1 LEU 1000 HA 0.30 0.02 0.59 -0.75 4.35 4.51 3daiA1 LEU 1000 HB2 0.07 0.11 0.15 -0.04 1.64 1.93 3daiA1 LEU 1000 HB3 0.06 -0.06 0.04 -0.04 1.64 1.64 3daiA1 LEU 1000 HG 0.04 0.26 0.04 -0.04 1.64 1.95 3daiA1 LEU 1000 HD13 -0.03 -0.03 -0.03 -0.04 0.93 0.80 3daiA1 LEU 1000 HD23 0.05 -0.02 -0.06 -0.04 0.89 0.82 3daiA1 ALA 1001 H 0.12 0.60 0.00 -0.55 8.40 8.57 3daiA1 ALA 1001 HA 0.16 0.01 0.26 -0.75 4.34 4.01 3daiA1 ALA 1001 HB3 0.13 -0.01 0.07 -0.04 1.41 1.56 3daiA1 ILE 1002 H 0.11 0.41 -0.37 -0.55 8.25 7.84 3daiA1 ILE 1002 HA 0.05 0.13 0.73 -0.75 4.18 4.33 3daiA1 ILE 1002 HB 0.02 -0.09 0.11 -0.04 1.89 1.88 3daiA1 ILE 1002 HG12 0.06 0.22 0.08 -0.04 1.49 1.81 3daiA1 ILE 1002 HG13 0.03 -0.02 -0.24 -0.04 1.21 0.93 3daiA1 ILE 1002 HG23 0.04 0.03 -0.02 -0.04 0.93 0.93 3daiA1 ILE 1002 HD13 0.02 -0.04 -0.03 -0.04 0.88 0.78 3daiA1 ASP 1003 H 0.10 0.42 -0.37 -0.55 8.40 8.00 3daiA1 ASP 1003 HA -0.07 0.00 0.56 -0.75 4.63 4.37 3daiA1 ASP 1003 HB2 0.01 0.20 0.19 -0.04 2.71 3.07 3daiA1 ASP 1003 HB3 -0.19 0.06 0.18 -0.04 2.70 2.72 3daiA1 LYS 1004 H -0.10 0.16 0.21 -0.55 8.42 8.14 3daiA1 LYS 1004 HA -0.04 0.12 0.33 -0.75 4.32 3.97 3daiA1 LYS 1004 HB2 -0.07 -0.03 0.16 -0.04 1.87 1.89 3daiA1 LYS 1004 HB3 -0.05 0.00 0.04 -0.04 1.79 1.74 3daiA1 ARG 1005 H -0.29 0.08 -0.23 -0.55 8.46 7.46 3daiA1 ARG 1005 HA -0.07 0.08 0.39 -0.75 4.34 3.98 3daiA1 ARG 1005 HB2 -0.95 0.03 -0.01 -0.04 1.90 0.93 3daiA1 ARG 1005 HB3 -0.08 0.02 0.04 -0.04 1.80 1.74 3daiA1 ARG 1005 HG2 -0.06 0.02 0.02 -0.04 1.67 1.61 3daiA1 ARG 1005 HG3 -0.19 -0.07 0.04 -0.04 1.67 1.40 3daiA1 ARG 1005 HD2 -0.01 0.02 -0.01 -0.04 3.22 3.18 3daiA1 ARG 1005 HD3 -0.04 0.00 -0.00 -0.04 3.22 3.14 3daiA1 PHE 1006 H -0.08 0.55 -0.45 -0.55 8.34 7.80 3daiA1 PHE 1006 HA 0.19 0.12 0.55 -0.75 4.62 4.72 3daiA1 PHE 1006 HB2 0.11 0.34 0.05 -0.04 3.15 3.61 3daiA1 PHE 1006 HB3 0.26 -0.09 0.07 -0.04 3.06 3.26 3daiA1 PHE 1006 HD2 0.17 0.19 -0.14 -0.04 7.28 7.46 3daiA1 PHE 1006 HE2 0.07 0.02 -0.04 -0.04 7.38 7.40 3daiA1 PHE 1006 HZ 0.04 0.03 -0.29 -0.04 7.32 7.06 3daiA1 ARG 1007 H 0.02 0.35 -0.27 -0.55 8.46 8.01 3daiA1 ARG 1007 HA 0.04 0.11 0.31 -0.75 4.34 4.05 3daiA1 ARG 1007 HB2 -0.01 0.08 0.12 -0.04 1.90 2.05 3daiA1 ARG 1007 HB3 -0.04 -0.01 0.07 -0.04 1.80 1.78 3daiA1 ARG 1007 HG2 -0.03 -0.04 -0.11 -0.04 1.67 1.46 3daiA1 ARG 1007 HG3 -0.00 0.02 0.04 -0.04 1.67 1.69 3daiA1 ARG 1007 HD2 -0.02 -0.03 -0.03 -0.04 3.22 3.10 3daiA1 ARG 1007 HD3 -0.02 0.00 0.01 -0.04 3.22 3.17 3daiA1 VAL 1008 H -0.22 0.17 -0.27 -0.55 8.24 7.37 3daiA1 VAL 1008 HA -0.17 0.05 0.37 -0.75 4.13 3.63 3daiA1 VAL 1008 HB -0.27 -0.02 0.09 -0.04 2.12 1.88 3daiA1 VAL 1008 HG13 -1.29 0.02 -0.04 -0.04 0.97 -0.38 3daiA1 VAL 1008 HG23 -0.25 0.00 0.01 -0.04 0.95 0.67 3daiA1 PHE 1009 H -0.15 0.56 -0.38 -0.55 8.34 7.82 3daiA1 PHE 1009 HA -0.00 0.20 0.70 -0.75 4.62 4.75 3daiA1 PHE 1009 HB2 0.02 0.12 0.08 -0.04 3.15 3.32 3daiA1 PHE 1009 HB3 -0.02 -0.09 0.17 -0.04 3.06 3.08 3daiA1 PHE 1009 HD2 0.04 0.04 -0.02 -0.04 7.28 7.30 3daiA1 PHE 1009 HE2 0.09 0.02 -0.20 -0.04 7.38 7.26 3daiA1 PHE 1009 HZ 0.06 0.11 0.00 -0.04 7.32 7.45 3daiA1 THR 1010 H 0.04 0.52 -0.24 -0.55 8.28 8.06 3daiA1 THR 1010 HA 0.09 -0.06 0.62 -0.75 4.39 4.28 3daiA1 THR 1010 HB 0.06 -0.08 0.12 -0.04 4.32 4.38 3daiA1 THR 1010 HG23 0.10 0.04 -0.00 -0.04 1.22 1.32 3daiA1 LYS 1011 H 0.01 0.33 -0.13 -0.55 8.42 8.09 3daiA1 LYS 1011 HA 0.01 0.09 0.86 -0.75 4.32 4.53 3daiA1 LYS 1011 HB2 -0.02 0.00 -0.00 -0.04 1.87 1.81 3daiA1 LYS 1011 HB3 -0.02 0.10 0.03 -0.04 1.79 1.86 3daiA1 LYS 1011 HG2 0.00 -0.01 0.01 -0.04 1.46 1.43 3daiA1 LYS 1011 HG3 0.01 -0.02 -0.39 -0.04 1.46 1.03 3daiA1 PRO 1012 HA -0.05 0.05 0.45 -0.51 4.44 4.38 3daiA1 PRO 1012 HB2 -0.03 0.05 -0.13 -0.04 2.28 2.12 3daiA1 PRO 1012 HB3 -0.02 0.05 0.04 -0.04 2.02 2.05 3daiA1 PRO 1012 HG2 -0.01 0.05 0.02 -0.04 2.03 2.05 3daiA1 PRO 1012 HG3 0.00 0.00 -0.00 -0.04 2.03 1.99 3daiA1 PRO 1012 HD2 -0.01 0.11 0.16 -0.04 3.68 3.90 3daiA1 PRO 1012 HD3 0.00 0.06 0.13 -0.04 3.65 3.81 3daiA1 VAL 1013 H -0.22 0.10 0.11 -0.55 8.24 7.68 3daiA1 VAL 1013 HA -0.21 0.10 0.64 -0.75 4.13 3.90 3daiA1 VAL 1013 HB -0.76 -0.03 0.09 -0.04 2.12 1.38 3daiA1 VAL 1013 HG13 -0.37 -0.00 -0.16 -0.04 0.97 0.40 3daiA1 VAL 1013 HG23 -0.89 0.02 0.04 -0.04 0.95 0.08 3daiA1 ASP 1014 H -0.10 0.13 0.14 -0.55 8.40 8.02 3daiA1 ASP 1014 HA -0.04 0.18 0.42 -0.75 4.63 4.44 3daiA1 ASP 1014 HB2 -0.04 0.13 0.13 -0.04 2.71 2.89 3daiA1 ASP 1014 HB3 -0.03 -0.11 0.20 -0.04 2.70 2.72 3daiA1 PRO 1015 HA 0.02 0.27 0.22 -0.51 4.44 4.44 3daiA1 PRO 1015 HB2 0.01 0.03 -0.01 -0.04 2.28 2.27 3daiA1 PRO 1015 HB3 0.02 0.05 0.12 -0.04 2.02 2.17 3daiA1 PRO 1015 HG2 0.00 -0.01 0.04 -0.04 2.03 2.02 3daiA1 PRO 1015 HG3 0.00 0.07 0.07 -0.04 2.03 2.14 3daiA1 PRO 1015 HD2 -0.01 0.02 0.21 -0.04 3.68 3.85 3daiA1 PRO 1015 HD3 -0.01 0.30 0.25 -0.04 3.65 4.14 3daiA1 ASP 1016 H -0.00 0.02 -0.38 -0.55 8.40 7.49 3daiA1 ASP 1016 HA 0.01 0.13 0.51 -0.75 4.63 4.53 3daiA1 ASP 1016 HB2 -0.00 -0.07 0.03 -0.04 2.71 2.64 3daiA1 ASP 1016 HB3 0.00 0.04 -0.00 -0.04 2.70 2.70 3daiA1 GLU 1017 H -0.00 -0.03 -0.11 -0.55 8.60 7.91 3daiA1 GLU 1017 HA 0.01 0.05 0.43 -0.75 4.29 4.03 3daiA1 VAL 1018 H 0.00 0.79 -0.14 -0.55 8.24 8.34 3daiA1 VAL 1018 HA 0.09 0.20 0.86 -0.75 4.13 4.53 3daiA1 VAL 1018 HB -0.00 -0.05 0.08 -0.04 2.12 2.10 3daiA1 VAL 1018 HG13 0.26 -0.02 -0.04 -0.04 0.97 1.13 3daiA1 VAL 1018 HG23 -0.00 0.01 -0.14 -0.04 0.95 0.78 3daiA1 PRO 1019 HA 0.05 0.21 0.53 -0.51 4.44 4.72 3daiA1 PRO 1019 HB2 0.04 -0.04 0.02 -0.04 2.28 2.26 3daiA1 PRO 1019 HB3 0.03 0.16 0.13 -0.04 2.02 2.30 3daiA1 PRO 1019 HG2 0.06 -0.05 0.08 -0.04 2.03 2.07 3daiA1 PRO 1019 HG3 0.04 0.08 0.07 -0.04 2.03 2.17 3daiA1 PRO 1019 HD2 0.09 0.00 0.17 -0.04 3.68 3.90 3daiA1 PRO 1019 HD3 0.05 0.38 -0.11 -0.04 3.65 3.93 3daiA1 ASP 1020 H 0.11 0.18 -0.05 -0.55 8.40 8.10 3daiA1 ASP 1020 HA 0.07 0.14 0.61 -0.75 4.63 4.70 3daiA1 ASP 1020 HB2 0.09 0.02 0.13 -0.04 2.71 2.91 3daiA1 ASP 1020 HB3 0.08 0.02 0.08 -0.04 2.70 2.83 3daiA1 TYR 1021 H 0.16 0.32 -0.63 -0.55 8.29 7.58 3daiA1 TYR 1021 HA -0.21 0.09 0.37 -0.75 4.56 4.05 3daiA1 TYR 1021 HB2 -0.21 0.01 0.01 -0.04 3.06 2.83 3daiA1 TYR 1021 HB3 -0.12 0.06 0.03 -0.04 2.98 2.90 3daiA1 TYR 1021 HD2 -0.89 0.03 -0.11 -0.04 7.15 6.14 3daiA1 TYR 1021 HE2 -0.32 0.00 -0.03 -0.04 6.85 6.47 3daiA1 VAL 1022 H 0.10 0.20 -0.06 -0.55 8.24 7.93 3daiA1 VAL 1022 HA 0.01 0.19 0.33 -0.75 4.13 3.90 3daiA1 VAL 1022 HB 0.05 0.01 0.11 -0.04 2.12 2.25 3daiA1 VAL 1022 HG13 0.02 0.01 -0.07 -0.04 0.97 0.88 3daiA1 VAL 1022 HG23 0.07 0.00 0.04 -0.04 0.95 1.03 3daiA1 THR 1023 H 0.01 0.01 -0.63 -0.55 8.28 7.12 3daiA1 THR 1023 HA -0.01 0.17 0.70 -0.75 4.39 4.49 3daiA1 THR 1023 HB 0.01 -0.01 0.03 -0.04 4.32 4.30 3daiA1 THR 1023 HG23 0.02 -0.01 -0.05 -0.04 1.22 1.14 3daiA1 VAL 1024 H -0.04 0.35 -0.05 -0.55 8.24 7.96 3daiA1 VAL 1024 HA -0.01 0.06 0.62 -0.75 4.13 4.05 3daiA1 VAL 1024 HB 0.06 0.03 0.16 -0.04 2.12 2.33 3daiA1 VAL 1024 HG13 0.09 -0.02 -0.09 -0.04 0.97 0.91 3daiA1 VAL 1024 HG23 0.11 0.03 0.06 -0.04 0.95 1.11 3daiA1 ILE 1025 H -0.31 0.73 0.02 -0.55 8.25 8.15 3daiA1 ILE 1025 HA -0.15 0.07 0.76 -0.75 4.18 4.11 3daiA1 ILE 1025 HB -0.88 0.05 0.07 -0.04 1.89 1.08 3daiA1 ILE 1025 HG12 -0.74 -0.02 -0.06 -0.04 1.49 0.62 3daiA1 ILE 1025 HG13 -0.89 -0.02 -0.02 -0.04 1.21 0.24 3daiA1 ILE 1025 HG23 -0.10 -0.04 -0.26 -0.04 0.93 0.49 3daiA1 ILE 1025 HD13 -0.05 0.03 -0.07 -0.04 0.88 0.75 3daiA1 LYS 1026 H -0.06 0.16 0.06 -0.55 8.42 8.02 3daiA1 LYS 1026 HA -0.03 0.18 0.30 -0.75 4.32 4.01 3daiA1 LYS 1026 HB2 -0.02 -0.05 0.05 -0.04 1.87 1.80 3daiA1 LYS 1026 HB3 -0.02 -0.02 0.03 -0.04 1.79 1.74 3daiA1 LYS 1026 HG2 -0.03 0.08 -0.01 -0.04 1.46 1.45 3daiA1 LYS 1026 HG3 -0.02 -0.05 0.00 -0.04 1.46 1.36 3daiA1 LYS 1026 HD2 -0.02 -0.06 -0.02 -0.04 1.69 1.55 3daiA1 LYS 1026 HD3 -0.03 0.06 -0.28 -0.04 1.68 1.39 3daiA1 LYS 1026 HE2 -0.02 0.11 -0.05 -0.04 2.99 2.99 3daiA1 LYS 1026 HE3 -0.01 -0.11 -0.01 -0.04 2.99 2.81 3daiA1 GLN 1027 H -0.03 0.03 -0.29 -0.55 8.47 7.63 3daiA1 GLN 1027 HA 0.00 0.23 0.79 -0.75 4.36 4.63 3daiA1 GLN 1027 HB2 -0.01 -0.04 -0.15 -0.04 2.15 1.91 3daiA1 GLN 1027 HB3 -0.00 -0.05 0.11 -0.04 2.02 2.03 3daiA1 GLN 1027 HG2 0.01 0.06 -0.11 -0.04 2.40 2.31 3daiA1 GLN 1027 HG3 0.00 0.06 0.03 -0.04 2.39 2.45 3daiA1 GLN 1027 HE21 0.01 -0.04 -0.04 -0.04 6.97 6.86 3daiA1 GLN 1027 HE22 0.00 0.03 -0.04 -0.04 7.69 7.65 3daiA1 PRO 1028 HA 0.13 0.02 0.39 -0.51 4.44 4.48 3daiA1 PRO 1028 HB2 0.07 -0.03 -0.04 -0.04 2.28 2.24 3daiA1 PRO 1028 HB3 0.18 -0.03 0.03 -0.04 2.02 2.15 3daiA1 PRO 1028 HG2 0.06 0.01 0.02 -0.04 2.03 2.08 3daiA1 PRO 1028 HG3 0.12 0.11 -0.02 -0.04 2.03 2.19 3daiA1 PRO 1028 HD2 0.02 0.10 0.05 -0.04 3.68 3.82 3daiA1 PRO 1028 HD3 0.00 0.31 -0.46 -0.04 3.65 3.45 3daiA1 MET 1029 H 0.08 0.28 0.19 -0.55 8.47 8.47 3daiA1 MET 1029 HA 0.03 0.06 0.57 -0.75 4.52 4.42 3daiA1 MET 1029 HB2 0.01 0.13 -0.24 -0.04 2.15 2.02 3daiA1 MET 1029 HB3 -0.00 -0.03 -0.09 -0.04 2.03 1.87 3daiA1 MET 1029 HG2 -0.02 -0.01 0.01 -0.04 2.63 2.58 3daiA1 MET 1029 HG3 -0.03 -0.02 -0.10 -0.04 2.56 2.37 3daiA1 MET 1029 HE3 0.02 0.06 -0.02 -0.04 2.10 2.12 3daiA1 ASP 1030 H 0.02 0.21 0.17 -0.55 8.40 8.26 3daiA1 ASP 1030 HA 0.05 0.24 0.53 -0.75 4.63 4.70 3daiA1 ASP 1030 HB2 0.06 0.17 -0.24 -0.04 2.71 2.66 3daiA1 ASP 1030 HB3 0.04 0.14 -0.34 -0.04 2.70 2.51 3daiA1 LEU 1031 H 0.07 0.95 0.33 -0.55 8.37 9.17 3daiA1 LEU 1031 HA 0.01 0.01 0.36 -0.75 4.35 3.98 3daiA1 LEU 1031 HB2 0.07 0.07 0.13 -0.04 1.64 1.87 3daiA1 LEU 1031 HB3 0.04 -0.01 0.08 -0.04 1.64 1.71 3daiA1 LEU 1031 HG 0.06 0.14 0.04 -0.04 1.64 1.85 3daiA1 LEU 1031 HD13 0.11 0.01 -0.17 -0.04 0.93 0.84 3daiA1 LEU 1031 HD23 -0.06 -0.02 -0.03 -0.04 0.89 0.74 3daiA1 SER 1032 H 0.04 0.24 -0.17 -0.55 8.46 8.02 3daiA1 SER 1032 HA 0.05 0.10 0.59 -0.75 4.49 4.46 3daiA1 SER 1032 HB2 0.03 0.00 0.06 -0.04 3.95 4.00 3daiA1 SER 1032 HB3 0.04 0.00 0.20 -0.04 3.93 4.13 3daiA1 SER 1033 H 0.03 0.12 -0.29 -0.55 8.46 7.78 3daiA1 SER 1033 HA 0.03 0.08 0.49 -0.75 4.49 4.34 3daiA1 SER 1033 HB2 0.03 -0.01 0.11 -0.04 3.95 4.04 3daiA1 SER 1033 HB3 0.02 0.06 0.04 -0.04 3.93 4.01 3daiA1 VAL 1034 H 0.04 0.41 -0.14 -0.55 8.24 8.01 3daiA1 VAL 1034 HA 0.22 0.02 0.44 -0.75 4.13 4.05 3daiA1 VAL 1034 HB 0.03 0.10 0.14 -0.04 2.12 2.35 3daiA1 VAL 1034 HG13 0.10 -0.01 -0.13 -0.04 0.97 0.89 3daiA1 VAL 1034 HG23 -0.05 0.03 -0.08 -0.04 0.95 0.81 3daiA1 ILE 1035 H 0.05 0.51 -0.17 -0.55 8.25 8.09 3daiA1 ILE 1035 HA 0.05 -0.00 0.41 -0.75 4.18 3.88 3daiA1 ILE 1035 HB 0.04 0.12 0.18 -0.04 1.89 2.19 3daiA1 ILE 1035 HG12 -0.04 0.12 0.08 -0.04 1.49 1.61 3daiA1 ILE 1035 HG13 -0.04 -0.00 0.02 -0.04 1.21 1.15 3daiA1 ILE 1035 HG23 0.05 -0.01 -0.10 -0.04 0.93 0.82 3daiA1 ILE 1035 HD13 -0.31 -0.02 0.03 -0.04 0.88 0.53 3daiA1 SER 1036 H 0.04 0.49 -0.15 -0.55 8.46 8.29 3daiA1 SER 1036 HA 0.03 0.01 0.44 -0.75 4.49 4.21 3daiA1 SER 1036 HB2 0.02 0.10 0.18 -0.04 3.95 4.21 3daiA1 SER 1036 HB3 0.00 -0.03 0.01 -0.04 3.93 3.87 3daiA1 LYS 1037 H 0.03 0.57 -0.18 -0.55 8.42 8.29 3daiA1 LYS 1037 HA -0.12 0.03 0.39 -0.75 4.32 3.88 3daiA1 LYS 1037 HB2 -0.05 0.10 0.13 -0.04 1.87 2.01 3daiA1 LYS 1037 HB3 -0.65 -0.09 -0.04 -0.04 1.79 0.97 3daiA1 LYS 1037 HG2 -0.12 -0.02 -0.01 -0.04 1.46 1.26 3daiA1 LYS 1037 HG3 -0.04 0.11 0.02 -0.04 1.46 1.51 3daiA1 LYS 1037 HD2 -0.02 0.00 -0.06 -0.04 1.69 1.58 3daiA1 LYS 1037 HD3 0.05 -0.03 -0.09 -0.04 1.68 1.57 3daiA1 LYS 1037 HE2 -0.34 -0.04 -0.08 -0.04 2.99 2.50 3daiA1 LYS 1037 HE3 -0.11 0.01 -0.04 -0.04 2.99 2.81 3daiA1 ILE 1038 H 0.14 0.57 -0.13 -0.55 8.25 8.29 3daiA1 ILE 1038 HA 0.20 -0.07 0.44 -0.75 4.18 4.00 3daiA1 ILE 1038 HB 0.10 0.17 0.18 -0.04 1.89 2.30 3daiA1 ILE 1038 HG12 0.33 -0.10 -0.00 -0.04 1.49 1.68 3daiA1 ILE 1038 HG13 0.40 0.27 0.06 -0.04 1.21 1.89 3daiA1 ILE 1038 HG23 0.08 -0.00 -0.07 -0.04 0.93 0.90 3daiA1 ILE 1038 HD13 0.06 -0.03 -0.20 -0.04 0.88 0.67 3daiA1 ASP 1039 H 0.06 0.47 -0.13 -0.55 8.40 8.26 3daiA1 ASP 1039 HA 0.13 0.02 0.38 -0.75 4.63 4.41 3daiA1 ASP 1039 HB2 0.04 0.14 0.17 -0.04 2.71 3.01 3daiA1 ASP 1039 HB3 0.05 -0.05 0.07 -0.04 2.70 2.73 3daiA1 LEU 1040 H 0.00 0.44 -0.20 -0.55 8.37 8.06 3daiA1 LEU 1040 HA -0.09 0.08 0.62 -0.75 4.35 4.21 3daiA1 LEU 1040 HB2 -0.07 0.01 0.10 -0.04 1.64 1.63 3daiA1 LEU 1040 HB3 -0.07 -0.04 0.13 -0.04 1.64 1.61 3daiA1 LEU 1040 HG -0.03 0.10 0.00 -0.04 1.64 1.67 3daiA1 LEU 1040 HD13 -0.05 -0.03 -0.08 -0.04 0.93 0.74 3daiA1 LEU 1040 HD23 -0.05 -0.01 -0.00 -0.04 0.89 0.78 3daiA1 HIS 1041 H 0.20 0.47 -0.56 -0.55 8.41 7.97 3daiA1 HIS 1041 HA -0.05 0.07 0.31 -0.75 4.63 4.21 3daiA1 HIS 1041 HB2 -0.07 0.14 0.02 -0.04 3.26 3.31 3daiA1 HIS 1041 HB3 -0.10 -0.09 0.15 -0.04 3.20 3.12 3daiA1 HIS 1041 HD2 -0.01 0.17 -0.10 -0.04 6.97 6.99 3daiA1 HIS 1041 HE1 0.02 -0.07 -0.01 -0.04 7.75 7.65 3daiA1 LYS 1042 H -0.15 0.56 -0.12 -0.55 8.42 8.15 3daiA1 LYS 1042 HA -0.13 0.15 0.50 -0.75 4.32 4.09 3daiA1 LYS 1042 HB2 -0.64 -0.05 -0.08 -0.04 1.87 1.06 3daiA1 LYS 1042 HB3 -0.29 -0.06 0.03 -0.04 1.79 1.43 3daiA1 LYS 1042 HG2 -0.15 0.07 -0.15 -0.04 1.46 1.19 3daiA1 LYS 1042 HG3 -0.19 -0.08 -0.01 -0.04 1.46 1.14 3daiA1 LYS 1042 HD2 -0.11 -0.06 -0.01 -0.04 1.69 1.47 3daiA1 LYS 1042 HD3 -0.09 0.10 -0.13 -0.04 1.68 1.51 3daiA1 LYS 1042 HE2 -0.08 0.06 -0.03 -0.04 2.99 2.91 3daiA1 LYS 1042 HE3 -0.08 -0.05 -0.03 -0.04 2.99 2.79 3daiA1 TYR 1043 H -0.07 0.19 -0.25 -0.55 8.29 7.61 3daiA1 TYR 1043 HA 0.01 0.10 0.90 -0.75 4.56 4.81 3daiA1 TYR 1043 HB2 0.06 0.04 0.05 -0.04 3.06 3.17 3daiA1 TYR 1043 HB3 0.09 -0.03 -0.03 -0.04 2.98 2.97 3daiA1 TYR 1043 HD2 0.08 -0.01 -0.23 -0.04 7.15 6.95 3daiA1 TYR 1043 HE2 0.05 0.14 -0.06 -0.04 6.85 6.94 3daiA1 LEU 1044 H 0.04 0.14 0.08 -0.55 8.37 8.09 3daiA1 LEU 1044 HA -0.21 0.22 0.76 -0.75 4.35 4.36 3daiA1 LEU 1044 HB2 -0.08 -0.03 0.03 -0.04 1.64 1.51 3daiA1 LEU 1044 HB3 -0.33 0.01 0.10 -0.04 1.64 1.38 3daiA1 LEU 1044 HG -0.19 0.06 -0.15 -0.04 1.64 1.31 3daiA1 LEU 1044 HD13 -0.25 0.00 -0.01 -0.04 0.93 0.64 3daiA1 LEU 1044 HD23 -0.71 0.03 -0.15 -0.04 0.89 0.01 3daiA1 THR 1045 H 0.10 0.08 0.07 -0.55 8.28 7.99 3daiA1 THR 1045 HA 0.09 0.25 0.64 -0.75 4.39 4.62 3daiA1 THR 1045 HB 0.04 -0.02 0.13 -0.04 4.32 4.44 3daiA1 THR 1045 HG23 0.06 0.05 -0.31 -0.04 1.22 0.98 3daiA1 VAL 1046 H 0.05 0.23 0.13 -0.55 8.24 8.10 3daiA1 VAL 1046 HA 0.05 0.13 0.52 -0.75 4.13 4.08 3daiA1 VAL 1046 HB 0.04 0.03 0.11 -0.04 2.12 2.26 3daiA1 VAL 1046 HG13 0.01 0.01 -0.13 -0.04 0.97 0.83 3daiA1 VAL 1046 HG23 0.06 0.02 0.02 -0.04 0.95 1.01 3daiA1 LYS 1047 H 0.04 0.10 -0.14 -0.55 8.42 7.86 3daiA1 LYS 1047 HA 0.02 0.11 0.50 -0.75 4.32 4.19 3daiA1 LYS 1047 HB2 0.04 -0.03 0.04 -0.04 1.87 1.87 3daiA1 LYS 1047 HB3 0.03 0.09 -0.06 -0.04 1.79 1.81 3daiA1 LYS 1047 HG2 0.03 0.04 0.01 -0.04 1.46 1.50 3daiA1 LYS 1047 HG3 0.03 -0.06 0.02 -0.04 1.46 1.41 3daiA1 ASP 1048 H 0.07 0.06 -0.29 -0.55 8.40 7.69 3daiA1 ASP 1048 HA 0.09 0.11 0.36 -0.75 4.63 4.44 3daiA1 ASP 1048 HB2 0.21 0.05 0.17 -0.04 2.71 3.10 3daiA1 ASP 1048 HB3 0.34 0.15 0.02 -0.04 2.70 3.17 3daiA1 TYR 1049 H 0.05 0.28 -0.17 -0.55 8.29 7.90 3daiA1 TYR 1049 HA -1.10 0.06 0.46 -0.75 4.56 3.22 3daiA1 TYR 1049 HB2 -0.49 0.02 0.08 -0.04 3.06 2.63 3daiA1 TYR 1049 HB3 -0.22 0.09 0.18 -0.04 2.98 3.00 3daiA1 TYR 1049 HD2 -0.47 0.02 -0.07 -0.04 7.15 6.59 3daiA1 TYR 1049 HE2 -0.17 0.02 -0.07 -0.04 6.85 6.59 3daiA1 LEU 1050 H -0.01 0.66 -0.06 -0.55 8.37 8.41 3daiA1 LEU 1050 HA -0.33 -0.02 0.41 -0.75 4.35 3.66 3daiA1 LEU 1050 HB2 -0.10 0.08 0.12 -0.04 1.64 1.69 3daiA1 LEU 1050 HB3 -0.25 -0.02 0.03 -0.04 1.64 1.35 3daiA1 LEU 1050 HG -0.01 0.01 0.02 -0.04 1.64 1.62 3daiA1 LEU 1050 HD13 -0.35 -0.01 -0.08 -0.04 0.93 0.44 3daiA1 LEU 1050 HD23 -0.62 0.00 -0.08 -0.04 0.89 0.15 3daiA1 ARG 1051 H -0.06 0.43 -0.37 -0.55 8.46 7.91 3daiA1 ARG 1051 HA -0.01 0.01 0.45 -0.75 4.34 4.03 3daiA1 ARG 1051 HB2 0.01 0.10 0.14 -0.04 1.90 2.12 3daiA1 ARG 1051 HB3 0.02 0.14 0.09 -0.04 1.80 2.01 3daiA1 ARG 1051 HG2 0.01 -0.01 -0.07 -0.04 1.67 1.56 3daiA1 ARG 1051 HG3 0.01 -0.04 0.04 -0.04 1.67 1.64 3daiA1 ARG 1051 HD2 0.03 0.02 -0.02 -0.04 3.22 3.21 3daiA1 ARG 1051 HD3 0.02 -0.01 -0.02 -0.04 3.22 3.16 3daiA1 ASP 1052 H -0.12 0.39 -0.17 -0.55 8.40 7.95 3daiA1 ASP 1052 HA -0.05 0.06 0.57 -0.75 4.63 4.46 3daiA1 ASP 1052 HB2 -0.14 0.14 0.15 -0.04 2.71 2.82 3daiA1 ASP 1052 HB3 -0.06 -0.06 -0.04 -0.04 2.70 2.50 3daiA1 ILE 1053 H -0.39 0.48 -0.03 -0.55 8.25 7.75 3daiA1 ILE 1053 HA -0.26 0.03 0.54 -0.75 4.18 3.74 3daiA1 ILE 1053 HB -0.28 0.07 0.14 -0.04 1.89 1.77 3daiA1 ILE 1053 HG12 -1.02 0.14 -0.05 -0.04 1.49 0.52 3daiA1 ILE 1053 HG13 -0.46 -0.03 -0.05 -0.04 1.21 0.64 3daiA1 ILE 1053 HG23 -0.15 -0.01 -0.13 -0.04 0.93 0.59 3daiA1 ILE 1053 HD13 -0.39 -0.01 -0.06 -0.04 0.88 0.39 3daiA1 ASP 1054 H -0.09 0.76 -0.08 -0.55 8.40 8.44 3daiA1 ASP 1054 HA -0.04 -0.02 0.45 -0.75 4.63 4.27 3daiA1 ASP 1054 HB2 -0.00 0.18 0.19 -0.04 2.71 3.03 3daiA1 ASP 1054 HB3 -0.00 -0.05 0.01 -0.04 2.70 2.62 3daiA1 LEU 1055 H -0.07 0.32 -0.35 -0.55 8.37 7.73 3daiA1 LEU 1055 HA -0.03 -0.01 0.49 -0.75 4.35 4.05 3daiA1 LEU 1055 HB2 -0.02 0.10 0.13 -0.04 1.64 1.81 3daiA1 LEU 1055 HB3 -0.04 0.10 0.15 -0.04 1.64 1.81 3daiA1 LEU 1055 HG -0.01 0.03 -0.11 -0.04 1.64 1.51 3daiA1 LEU 1055 HD13 -0.01 -0.03 0.03 -0.04 0.93 0.88 3daiA1 LEU 1055 HD23 0.00 -0.00 -0.07 -0.04 0.89 0.78 3daiA1 ILE 1056 H -0.10 0.53 -0.09 -0.55 8.25 8.03 3daiA1 ILE 1056 HA -0.05 0.07 0.49 -0.75 4.18 3.93 3daiA1 ILE 1056 HB -0.24 0.14 0.16 -0.04 1.89 1.92 3daiA1 ILE 1056 HG12 -0.05 0.04 -0.39 -0.04 1.49 1.05 3daiA1 ILE 1056 HG13 -0.10 0.27 0.02 -0.04 1.21 1.35 3daiA1 ILE 1056 HG23 -0.39 -0.01 -0.06 -0.04 0.93 0.43 3daiA1 ILE 1056 HD13 -0.10 -0.03 -0.19 -0.04 0.88 0.52 3daiA1 CYS 1057 H -0.17 0.48 -0.21 -0.55 8.50 8.04 3daiA1 CYS 1057 HA -0.24 0.00 0.40 -0.75 4.58 3.99 3daiA1 CYS 1057 HB2 -0.20 0.03 0.08 -0.04 2.97 2.84 3daiA1 CYS 1057 HB3 -0.10 0.09 0.15 -0.04 2.97 3.07 3daiA1 SER 1058 H -0.05 0.77 0.07 -0.55 8.46 8.70 3daiA1 SER 1058 HA -0.01 -0.01 0.38 -0.75 4.49 4.09 3daiA1 SER 1058 HB2 -0.01 -0.05 0.05 -0.04 3.95 3.90 3daiA1 SER 1058 HB3 -0.02 0.00 0.11 -0.04 3.93 3.98 3daiA1 ASN 1059 H -0.00 0.68 -0.19 -0.55 8.53 8.47 3daiA1 ASN 1059 HA 0.03 -0.02 0.44 -0.75 4.76 4.46 3daiA1 ASN 1059 HB2 0.06 0.20 0.18 -0.04 2.88 3.28 3daiA1 ASN 1059 HB3 0.13 -0.09 -0.00 -0.04 2.79 2.78 3daiA1 ASN 1059 HD21 0.02 0.62 0.06 -0.04 7.03 7.69 3daiA1 ASN 1059 HD22 0.08 -0.19 0.07 -0.04 7.74 7.65 3daiA1 ALA 1060 H 0.06 0.48 -0.19 -0.55 8.40 8.20 3daiA1 ALA 1060 HA 0.24 -0.01 0.45 -0.75 4.34 4.27 3daiA1 ALA 1060 HB3 0.21 0.02 0.10 -0.04 1.41 1.69 3daiA1 LEU 1061 H 0.05 0.48 -0.09 -0.55 8.37 8.26 3daiA1 LEU 1061 HA 0.07 0.08 0.29 -0.75 4.35 4.03 3daiA1 LEU 1061 HB2 0.02 0.05 0.06 -0.04 1.64 1.73 3daiA1 LEU 1061 HB3 0.03 -0.03 0.01 -0.04 1.64 1.60 3daiA1 LEU 1061 HG 0.00 0.24 -0.02 -0.04 1.64 1.83 3daiA1 LEU 1061 HD13 -0.01 -0.03 -0.05 -0.04 0.93 0.81 3daiA1 LEU 1061 HD23 0.03 -0.03 -0.02 -0.04 0.89 0.83 3daiA1 GLU 1062 H 0.06 0.47 -0.21 -0.55 8.60 8.38 3daiA1 GLU 1062 HA 0.03 0.01 0.43 -0.75 4.29 4.00 3daiA1 GLU 1062 HB2 0.03 0.02 0.11 -0.04 2.09 2.21 3daiA1 GLU 1062 HB3 0.06 0.06 0.14 -0.04 1.99 2.20 3daiA1 GLU 1062 HG2 0.03 -0.00 -0.15 -0.04 2.34 2.18 3daiA1 GLU 1062 HG3 0.01 -0.06 0.02 -0.04 2.34 2.28 3daiA1 TYR 1063 H 0.20 0.55 -0.12 -0.55 8.29 8.37 3daiA1 TYR 1063 HA 0.01 0.03 0.34 -0.75 4.56 4.18 3daiA1 TYR 1063 HB2 0.04 0.06 0.11 -0.04 3.06 3.22 3daiA1 TYR 1063 HB3 0.16 0.04 0.02 -0.04 2.98 3.16 3daiA1 TYR 1063 HD2 0.05 0.02 -0.05 -0.04 7.15 7.13 3daiA1 TYR 1063 HE2 0.08 0.00 -0.06 -0.04 6.85 6.83 3daiA1 ASN 1064 H 0.10 0.32 -0.64 -0.55 8.53 7.76 3daiA1 ASN 1064 HA -0.04 0.05 0.83 -0.75 4.76 4.84 3daiA1 ASN 1064 HB2 0.12 0.17 0.19 -0.04 2.88 3.32 3daiA1 ASN 1064 HB3 0.07 -0.18 0.18 -0.04 2.79 2.82 3daiA1 ASN 1064 HD21 0.34 -0.07 -0.06 -0.04 7.03 7.20 3daiA1 ASN 1064 HD22 0.24 0.34 0.09 -0.04 7.74 8.36 3daiA1 PRO 1065 HA 0.02 0.21 0.42 -0.51 4.44 4.58 3daiA1 PRO 1065 HB2 -0.01 -0.09 0.07 -0.04 2.28 2.21 3daiA1 PRO 1065 HB3 0.00 0.16 0.12 -0.04 2.02 2.25 3daiA1 PRO 1065 HG2 -0.03 -0.10 -0.03 -0.04 2.03 1.82 3daiA1 PRO 1065 HG3 -0.04 0.14 0.04 -0.04 2.03 2.13 3daiA1 PRO 1065 HD2 -0.07 -0.05 0.05 -0.04 3.68 3.57 3daiA1 PRO 1065 HD3 -0.07 0.24 -0.51 -0.04 3.65 3.27 3daiA1 ASP 1066 H -0.01 0.04 -0.29 -0.55 8.40 7.59 3daiA1 ASP 1066 HA -0.01 0.11 0.23 -0.75 4.63 4.21 3daiA1 ASP 1066 HB2 -0.01 -0.02 0.05 -0.04 2.71 2.68 3daiA1 ASP 1066 HB3 -0.01 -0.14 0.12 -0.04 2.70 2.63 3daiA1 ARG 1067 H 0.00 0.11 0.16 -0.55 8.46 8.18 3daiA1 ARG 1067 HA 0.01 0.22 0.56 -0.75 4.34 4.37 3daiA1 ARG 1067 HB2 0.01 0.00 0.15 -0.04 1.90 2.01 3daiA1 ARG 1067 HB3 0.00 0.00 0.12 -0.04 1.80 1.88 3daiA1 ARG 1067 HG2 0.00 0.00 0.03 -0.04 1.67 1.66 3daiA1 ARG 1067 HG3 0.00 -0.07 0.02 -0.04 1.67 1.57 3daiA1 ARG 1067 HD2 0.00 0.00 -0.06 -0.04 3.22 3.12 3daiA1 ARG 1067 HD3 0.00 0.00 -0.38 -0.04 3.22 2.80 3daiA1 ASP 1068 H 0.00 -0.02 -0.28 -0.55 8.40 7.56 3daiA1 ASP 1068 HA 0.00 0.18 0.40 -0.75 4.63 4.45 3daiA1 ASP 1068 HB2 0.00 0.04 0.12 -0.04 2.71 2.83 3daiA1 ASP 1068 HB3 -0.00 0.04 0.10 -0.04 2.70 2.79 3daiA1 PRO 1069 HA 0.01 0.13 0.34 -0.51 4.44 4.40 3daiA1 PRO 1069 HB2 0.00 0.02 0.03 -0.04 2.28 2.29 3daiA1 PRO 1069 HB3 -0.00 0.07 0.09 -0.04 2.02 2.14 3daiA1 PRO 1069 HG2 0.00 0.05 0.10 -0.04 2.03 2.15 3daiA1 PRO 1069 HG3 -0.00 0.10 0.12 -0.04 2.03 2.20 3daiA1 PRO 1069 HD2 0.00 0.07 0.21 -0.04 3.68 3.92 3daiA1 PRO 1069 HD3 0.00 0.18 0.25 -0.04 3.65 4.04 3daiA1 GLY 1070 H 0.01 0.11 -0.13 -0.55 8.43 7.87 3daiA1 GLY 1070 HA2 0.02 0.08 0.47 -0.51 4.01 4.06 3daiA1 GLY 1070 HA3 0.02 0.06 0.29 -0.51 4.01 3.86 3daiA1 ASP 1071 H 0.02 0.08 -0.27 -0.55 8.40 7.68 3daiA1 ASP 1071 HA 0.05 0.06 0.43 -0.75 4.63 4.42 3daiA1 ASP 1071 HB2 0.02 -0.00 -0.02 -0.04 2.71 2.66 3daiA1 ASP 1071 HB3 0.03 0.30 -0.14 -0.04 2.70 2.84 3daiA1 ARG 1072 H 0.03 0.54 -0.10 -0.55 8.46 8.39 3daiA1 ARG 1072 HA 0.06 0.09 0.42 -0.75 4.34 4.16 3daiA1 ARG 1072 HB2 0.02 -0.01 0.02 -0.04 1.90 1.89 3daiA1 ARG 1072 HB3 0.03 -0.06 -0.00 -0.04 1.80 1.72 3daiA1 ARG 1072 HG2 0.03 -0.02 -0.00 -0.04 1.67 1.65 3daiA1 ARG 1072 HG3 0.02 0.13 -0.09 -0.04 1.67 1.69 3daiA1 ARG 1072 HD2 0.01 0.10 -0.07 -0.04 3.22 3.22 3daiA1 ARG 1072 HD3 0.02 -0.08 -0.01 -0.04 3.22 3.10 3daiA1 LEU 1073 H 0.04 0.50 -0.28 -0.55 8.37 8.09 3daiA1 LEU 1073 HA 0.07 0.01 0.47 -0.75 4.35 4.14 3daiA1 LEU 1073 HB2 0.02 0.02 0.13 -0.04 1.64 1.77 3daiA1 LEU 1073 HB3 0.03 0.10 0.18 -0.04 1.64 1.92 3daiA1 LEU 1073 HG 0.05 0.00 -0.16 -0.04 1.64 1.48 3daiA1 LEU 1073 HD13 0.03 -0.02 0.04 -0.04 0.93 0.94 3daiA1 LEU 1073 HD23 0.01 -0.01 0.00 -0.04 0.89 0.85 3daiA1 ILE 1074 H 0.08 0.49 -0.01 -0.55 8.25 8.25 3daiA1 ILE 1074 HA 0.12 -0.01 0.47 -0.75 4.18 4.01 3daiA1 ILE 1074 HB 0.06 -0.00 0.16 -0.04 1.89 2.07 3daiA1 ILE 1074 HG12 0.27 0.03 -0.09 -0.04 1.49 1.66 3daiA1 ILE 1074 HG13 0.14 -0.09 0.09 -0.04 1.21 1.31 3daiA1 ILE 1074 HG23 0.12 0.04 0.12 -0.04 0.93 1.17 3daiA1 ILE 1074 HD13 0.08 0.00 0.01 -0.04 0.88 0.93 3daiA1 ARG 1075 H 0.12 0.60 -0.18 -0.55 8.46 8.44 3daiA1 ARG 1075 HA 0.12 -0.00 0.34 -0.75 4.34 4.05 3daiA1 ARG 1075 HB2 0.09 0.07 0.10 -0.04 1.90 2.12 3daiA1 ARG 1075 HB3 0.07 -0.10 -0.00 -0.04 1.80 1.73 3daiA1 ARG 1075 HG2 0.09 -0.08 -0.08 -0.04 1.67 1.56 3daiA1 ARG 1075 HG3 0.08 0.29 0.09 -0.04 1.67 2.09 3daiA1 ARG 1075 HD2 0.05 -0.15 0.01 -0.04 3.22 3.08 3daiA1 ARG 1075 HD3 0.05 0.23 0.05 -0.04 3.22 3.50 3daiA1 HIS 1076 H 0.20 0.55 -0.14 -0.55 8.41 8.48 3daiA1 HIS 1076 HA 0.07 0.00 0.57 -0.75 4.63 4.52 3daiA1 HIS 1076 HB2 0.05 0.10 0.17 -0.04 3.26 3.54 3daiA1 HIS 1076 HB3 0.07 0.10 0.19 -0.04 3.20 3.52 3daiA1 HIS 1076 HD2 0.04 0.01 0.03 -0.04 6.97 7.00 3daiA1 HIS 1076 HE1 0.05 -0.03 -0.03 -0.04 7.75 7.70 3daiA1 ARG 1077 H 0.25 0.62 -0.09 -0.55 8.46 8.69 3daiA1 ARG 1077 HA 0.32 -0.03 0.53 -0.75 4.34 4.40 3daiA1 ARG 1077 HB2 0.30 0.12 0.22 -0.04 1.90 2.49 3daiA1 ARG 1077 HB3 0.50 0.03 0.03 -0.04 1.80 2.32 3daiA1 ARG 1077 HG2 0.20 -0.11 0.09 -0.04 1.67 1.81 3daiA1 ARG 1077 HG3 0.22 0.03 0.08 -0.04 1.67 1.96 3daiA1 ARG 1077 HD2 0.08 -0.03 -0.11 -0.04 3.22 3.11 3daiA1 ARG 1077 HD3 0.05 0.13 0.11 -0.04 3.22 3.47 3daiA1 ALA 1078 H 0.28 0.75 -0.00 -0.55 8.40 8.87 3daiA1 ALA 1078 HA -0.46 -0.00 0.50 -0.75 4.34 3.62 3daiA1 ALA 1078 HB3 0.01 0.04 0.14 -0.04 1.41 1.55 3daiA1 CYS 1079 H -0.01 0.62 -0.13 -0.55 8.50 8.43 3daiA1 CYS 1079 HA -0.08 -0.01 0.46 -0.75 4.58 4.20 3daiA1 CYS 1079 HB2 -0.10 0.16 0.17 -0.04 2.97 3.16 3daiA1 CYS 1079 HB3 -0.08 -0.08 0.02 -0.04 2.97 2.80 3daiA1 ALA 1080 H -0.03 0.49 -0.22 -0.55 8.40 8.09 3daiA1 ALA 1080 HA 0.01 -0.00 0.50 -0.75 4.34 4.09 3daiA1 ALA 1080 HB3 0.19 0.03 0.09 -0.04 1.41 1.68 3daiA1 LEU 1081 H -0.17 0.64 -0.16 -0.55 8.37 8.13 3daiA1 LEU 1081 HA -1.15 -0.01 0.45 -0.75 4.35 2.88 3daiA1 LEU 1081 HB2 -1.07 0.03 0.11 -0.04 1.64 0.68 3daiA1 LEU 1081 HB3 -0.57 0.19 0.20 -0.04 1.64 1.43 3daiA1 LEU 1081 HG -0.43 -0.05 -0.24 -0.04 1.64 0.88 3daiA1 LEU 1081 HD13 -0.62 -0.02 0.01 -0.04 0.93 0.26 3daiA1 LEU 1081 HD23 -0.56 -0.00 -0.02 -0.04 0.89 0.26 3daiA1 ARG 1082 H -0.20 0.55 -0.16 -0.55 8.46 8.10 3daiA1 ARG 1082 HA -0.04 -0.02 0.37 -0.75 4.34 3.89 3daiA1 ARG 1082 HB2 -0.11 0.06 0.10 -0.04 1.90 1.90 3daiA1 ARG 1082 HB3 -0.08 0.14 0.18 -0.04 1.80 1.99 3daiA1 ARG 1082 HG2 0.02 -0.05 -0.19 -0.04 1.67 1.40 3daiA1 ARG 1082 HG3 0.05 -0.04 -0.04 -0.04 1.67 1.60 3daiA1 ARG 1082 HD2 -0.14 -0.03 -0.03 -0.04 3.22 2.98 3daiA1 ARG 1082 HD3 -0.08 0.01 -0.01 -0.04 3.22 3.10 3daiA1 ASP 1083 H -0.04 0.72 -0.01 -0.55 8.40 8.52 3daiA1 ASP 1083 HA 0.03 -0.02 0.41 -0.75 4.63 4.30 3daiA1 ASP 1083 HB2 0.01 0.06 0.18 -0.04 2.71 2.91 3daiA1 ASP 1083 HB3 0.02 -0.06 0.02 -0.04 2.70 2.63 3daiA1 THR 1084 H 0.04 0.78 -0.13 -0.55 8.28 8.42 3daiA1 THR 1084 HA 0.08 -0.01 0.46 -0.75 4.39 4.17 3daiA1 THR 1084 HB 0.09 0.11 0.14 -0.04 4.32 4.61 3daiA1 THR 1084 HG23 0.16 -0.02 -0.11 -0.04 1.22 1.20 3daiA1 ALA 1085 H -0.00 0.64 -0.09 -0.55 8.40 8.40 3daiA1 ALA 1085 HA 0.02 -0.00 0.50 -0.75 4.34 4.11 3daiA1 ALA 1085 HB3 -0.04 0.02 0.09 -0.04 1.41 1.44 3daiA1 TYR 1086 H 0.23 0.60 -0.09 -0.55 8.29 8.48 3daiA1 TYR 1086 HA 0.04 -0.04 0.36 -0.75 4.56 4.16 3daiA1 TYR 1086 HB2 -0.01 0.15 0.17 -0.04 3.06 3.33 3daiA1 TYR 1086 HB3 0.01 -0.04 0.00 -0.04 2.98 2.92 3daiA1 TYR 1086 HD2 -0.02 0.17 0.04 -0.04 7.15 7.29 3daiA1 TYR 1086 HE2 -0.03 -0.01 -0.02 -0.04 6.85 6.75 3daiA1 ALA 1087 H 0.13 0.54 -0.26 -0.55 8.40 8.26 3daiA1 ALA 1087 HA 0.09 -0.01 0.38 -0.75 4.34 4.04 3daiA1 ALA 1087 HB3 0.07 0.03 0.09 -0.04 1.41 1.56 3daiA1 ILE 1088 H 0.07 0.62 -0.02 -0.55 8.25 8.36 3daiA1 ILE 1088 HA 0.06 0.03 0.57 -0.75 4.18 4.08 3daiA1 ILE 1088 HB 0.03 0.08 0.17 -0.04 1.89 2.14 3daiA1 ILE 1088 HG12 0.04 -0.05 0.04 -0.04 1.49 1.48 3daiA1 ILE 1088 HG13 0.05 0.12 0.10 -0.04 1.21 1.44 3daiA1 ILE 1088 HG23 0.00 -0.02 -0.12 -0.04 0.93 0.75 3daiA1 ILE 1088 HD13 0.03 -0.02 -0.04 -0.04 0.88 0.81 3daiA1 ILE 1089 H 0.07 0.59 -0.07 -0.55 8.25 8.30 3daiA1 ILE 1089 HA 0.24 -0.05 0.44 -0.75 4.18 4.06 3daiA1 ILE 1089 HB 0.01 0.17 0.12 -0.04 1.89 2.15 3daiA1 ILE 1089 HG12 0.27 -0.08 0.01 -0.04 1.49 1.64 3daiA1 ILE 1089 HG13 0.10 0.00 0.04 -0.04 1.21 1.31 3daiA1 ILE 1089 HG23 0.02 0.00 -0.12 -0.04 0.93 0.79 3daiA1 ILE 1089 HD13 0.03 -0.02 -0.07 -0.04 0.88 0.78 3daiA1 LYS 1090 H 0.08 0.54 -0.15 -0.55 8.42 8.34 3daiA1 LYS 1090 HA 0.04 -0.01 0.42 -0.75 4.32 4.02 3daiA1 LYS 1090 HB2 0.09 0.05 0.12 -0.04 1.87 2.09 3daiA1 LYS 1090 HB3 0.06 0.07 0.13 -0.04 1.79 2.01 3daiA1 LYS 1090 HG2 0.04 0.01 -0.07 -0.04 1.46 1.40 3daiA1 LYS 1090 HG3 0.05 -0.06 0.05 -0.04 1.46 1.46 3daiA1 LYS 1090 HD2 0.06 -0.01 -0.02 -0.04 1.69 1.68 3daiA1 LYS 1090 HD3 0.04 0.02 -0.04 -0.04 1.68 1.66 3daiA1 LYS 1090 HE2 0.03 -0.01 -0.01 -0.04 2.99 2.95 3daiA1 LYS 1090 HE3 0.03 -0.03 -0.01 -0.04 2.99 2.95 3daiA1 GLU 1091 H 0.06 0.47 -0.17 -0.55 8.60 8.41 3daiA1 GLU 1091 HA 0.03 0.04 0.59 -0.75 4.29 4.19 3daiA1 GLU 1091 HB2 0.04 0.06 0.15 -0.04 2.09 2.30 3daiA1 GLU 1091 HB3 0.05 0.04 0.12 -0.04 1.99 2.16 3daiA1 GLU 1091 HG2 0.03 -0.03 -0.05 -0.04 2.34 2.25 3daiA1 GLU 1091 HG3 0.02 -0.03 0.09 -0.04 2.34 2.38 3daiA1 GLU 1092 H 0.08 0.47 -0.07 -0.55 8.60 8.53 3daiA1 GLU 1092 HA 0.02 0.16 0.69 -0.75 4.29 4.41 3daiA1 GLU 1092 HB2 0.26 0.06 -0.02 -0.04 2.09 2.35 3daiA1 GLU 1092 HB3 0.18 -0.09 0.06 -0.04 1.99 2.10 3daiA1 GLU 1092 HG2 0.06 -0.01 -0.12 -0.04 2.34 2.23 3daiA1 GLU 1092 HG3 0.07 0.02 -0.05 -0.04 2.34 2.35 3daiA1 LEU 1093 H -0.02 0.60 0.06 -0.55 8.37 8.46 3daiA1 LEU 1093 HA -0.49 0.07 0.92 -0.75 4.35 4.10 3daiA1 LEU 1093 HB2 -0.42 -0.04 0.09 -0.04 1.64 1.22 3daiA1 LEU 1093 HB3 -0.11 0.11 0.14 -0.04 1.64 1.74 3daiA1 LEU 1093 HG -0.11 0.05 -0.14 -0.04 1.64 1.39 3daiA1 LEU 1093 HD13 -0.86 -0.00 0.03 -0.04 0.93 0.05 3daiA1 LEU 1093 HD23 -0.05 -0.03 -0.02 -0.04 0.89 0.75 3daiA1 ASP 1094 H -0.18 0.16 0.12 -0.55 8.40 7.95 3daiA1 ASP 1094 HA -0.03 0.16 0.51 -0.75 4.63 4.52 3daiA1 ASP 1094 HB2 -0.06 0.17 0.14 -0.04 2.71 2.92 3daiA1 ASP 1094 HB3 0.02 -0.13 0.17 -0.04 2.70 2.73 3daiA1 GLU 1095 H -0.00 0.25 0.23 -0.55 8.60 8.53 3daiA1 GLU 1095 HA 0.00 0.10 0.38 -0.75 4.29 4.02 3daiA1 GLU 1095 HB2 0.00 -0.01 0.16 -0.04 2.09 2.20 3daiA1 GLU 1095 HB3 0.00 0.01 0.04 -0.04 1.99 2.00 3daiA1 GLU 1095 HG2 0.01 -0.00 0.07 -0.04 2.34 2.37 3daiA1 GLU 1095 HG3 0.00 0.14 0.13 -0.04 2.34 2.57 3daiA1 ASP 1096 H 0.01 0.11 -0.16 -0.55 8.40 7.81 3daiA1 ASP 1096 HA -0.01 0.13 0.56 -0.75 4.63 4.55 3daiA1 ASP 1096 HB2 0.02 -0.00 0.05 -0.04 2.71 2.73 3daiA1 ASP 1096 HB3 -0.00 0.05 0.02 -0.04 2.70 2.73 3daiA1 PHE 1097 H 0.11 0.11 -0.24 -0.55 8.34 7.77 3daiA1 PHE 1097 HA -0.07 0.09 0.54 -0.75 4.62 4.42 3daiA1 PHE 1097 HB2 -0.09 -0.02 0.12 -0.04 3.15 3.12 3daiA1 PHE 1097 HB3 -0.13 0.15 0.16 -0.04 3.06 3.19 3daiA1 PHE 1097 HD2 -0.12 -0.01 -0.08 -0.04 7.28 7.03 3daiA1 PHE 1097 HE2 -0.08 -0.00 0.01 -0.04 7.38 7.26 3daiA1 PHE 1097 HZ -0.04 0.11 0.05 -0.04 7.32 7.40 3daiA1 GLU 1098 H 0.06 0.47 -0.12 -0.55 8.60 8.47 3daiA1 GLU 1098 HA -0.07 -0.00 0.48 -0.75 4.29 3.93 3daiA1 GLU 1098 HB2 0.02 0.03 0.06 -0.04 2.09 2.16 3daiA1 GLU 1098 HB3 0.00 0.14 0.12 -0.04 1.99 2.22 3daiA1 GLU 1098 HG2 0.01 0.05 -0.01 -0.04 2.34 2.36 3daiA1 GLU 1098 HG3 -0.00 0.07 -0.13 -0.04 2.34 2.23 3daiA1 GLN 1099 H -0.05 0.45 -0.20 -0.55 8.47 8.12 3daiA1 GLN 1099 HA -0.04 0.01 0.35 -0.75 4.36 3.93 3daiA1 GLN 1099 HB2 -0.02 0.10 0.16 -0.04 2.15 2.34 3daiA1 GLN 1099 HB3 -0.04 0.04 0.16 -0.04 2.02 2.14 3daiA1 GLN 1099 HG2 -0.02 -0.00 -0.00 -0.04 2.40 2.33 3daiA1 GLN 1099 HG3 -0.04 -0.00 -0.13 -0.04 2.39 2.18 3daiA1 GLN 1099 HE21 -0.01 0.02 -0.01 -0.04 6.97 6.93 3daiA1 GLN 1099 HE22 -0.02 0.01 -0.01 -0.04 7.69 7.63 3daiA1 LEU 1100 H -0.14 0.52 -0.15 -0.55 8.37 8.05 3daiA1 LEU 1100 HA -0.12 0.01 0.53 -0.75 4.35 4.02 3daiA1 LEU 1100 HB2 -0.16 0.03 0.17 -0.04 1.64 1.64 3daiA1 LEU 1100 HB3 -0.37 0.16 0.19 -0.04 1.64 1.58 3daiA1 LEU 1100 HG -0.30 0.00 -0.18 -0.04 1.64 1.12 3daiA1 LEU 1100 HD13 -0.13 -0.02 0.04 -0.04 0.93 0.79 3daiA1 LEU 1100 HD23 -0.18 -0.01 0.01 -0.04 0.89 0.66 3daiA1 CYS 1101 H -0.34 0.50 -0.09 -0.55 8.50 8.03 3daiA1 CYS 1101 HA -0.19 0.01 0.45 -0.75 4.58 4.10 3daiA1 CYS 1101 HB2 -0.11 0.04 0.29 -0.04 2.97 3.15 3daiA1 CYS 1101 HB3 0.07 0.23 0.25 -0.04 2.97 3.49 3daiA1 GLU 1102 H -0.06 0.48 -0.19 -0.55 8.60 8.29 3daiA1 GLU 1102 HA 0.03 -0.02 0.35 -0.75 4.29 3.89 3daiA1 GLU 1102 HB2 -0.02 0.15 0.18 -0.04 2.09 2.36 3daiA1 GLU 1102 HB3 0.00 -0.02 0.05 -0.04 1.99 1.98 3daiA1 GLU 1102 HG2 0.02 -0.08 0.03 -0.04 2.34 2.27 3daiA1 GLU 1102 HG3 -0.00 0.05 0.08 -0.04 2.34 2.42 3daiA1 GLU 1103 H -0.05 0.49 -0.10 -0.55 8.60 8.39 3daiA1 GLU 1103 HA -0.01 0.03 0.46 -0.75 4.29 4.01 3daiA1 GLU 1103 HB2 -0.05 0.04 0.18 -0.04 2.09 2.22 3daiA1 GLU 1103 HB3 -0.03 -0.03 0.04 -0.04 1.99 1.93 3daiA1 GLU 1103 HG2 -0.02 -0.02 0.00 -0.04 2.34 2.26 3daiA1 GLU 1103 HG3 -0.03 0.12 0.05 -0.04 2.34 2.44 3daiA1 ILE 1104 H -0.05 0.58 -0.03 -0.55 8.25 8.20 3daiA1 ILE 1104 HA -0.00 0.01 0.44 -0.75 4.18 3.88 3daiA1 ILE 1104 HB -0.04 0.11 0.18 -0.04 1.89 2.10 3daiA1 ILE 1104 HG12 -0.14 -0.06 0.03 -0.04 1.49 1.29 3daiA1 ILE 1104 HG13 -0.16 0.19 0.09 -0.04 1.21 1.29 3daiA1 ILE 1104 HG23 0.02 -0.01 -0.07 -0.04 0.93 0.83 3daiA1 ILE 1104 HD13 -0.47 -0.03 -0.00 -0.04 0.88 0.33 3daiA1 GLN 1105 H 0.14 0.59 -0.07 -0.55 8.47 8.58 3daiA1 GLN 1105 HA 0.12 0.00 0.33 -0.75 4.36 4.06 3daiA1 GLN 1105 HB2 0.14 0.16 0.11 -0.04 2.15 2.51 3daiA1 GLN 1105 HB3 0.06 0.03 0.11 -0.04 2.02 2.17 3daiA1 GLN 1105 HG2 0.01 0.03 0.04 -0.04 2.40 2.44 3daiA1 GLN 1105 HG3 -0.01 -0.09 -0.02 -0.04 2.39 2.23 3daiA1 GLN 1105 HE21 0.03 -0.03 -0.04 -0.04 6.97 6.89 3daiA1 GLN 1105 HE22 0.02 -0.14 -0.05 -0.04 7.69 7.48 3daiA1 GLU 1106 H 0.03 0.62 -0.07 -0.55 8.60 8.64 3daiA1 GLU 1106 HA 0.02 0.02 0.46 -0.75 4.29 4.03 3daiA1 GLU 1106 HB2 0.01 0.10 0.16 -0.04 2.09 2.32 3daiA1 GLU 1106 HB3 0.01 -0.05 0.02 -0.04 1.99 1.92 3daiA1 GLU 1106 HG2 0.01 -0.05 0.04 -0.04 2.34 2.30 3daiA1 GLU 1106 HG3 0.02 -0.05 0.05 -0.04 2.34 2.31 3daiA1 SER 1107 H 0.03 0.36 -0.49 -0.55 8.46 7.81 3daiA1 SER 1107 HA 0.01 0.01 0.55 -0.75 4.49 4.31 3daiA1 SER 1107 HB2 0.01 -0.13 0.14 -0.04 3.95 3.93 3daiA1 SER 1107 HB3 0.01 0.08 0.15 -0.04 3.93 4.12 3daiA1 ARG 1108 H 0.04 0.45 -0.36 -0.55 8.46 8.04 3daiA1 ARG 1108 HA 0.02 0.10 0.56 -0.75 4.34 4.27 3daiA1 ARG 1108 HB2 0.04 0.21 0.16 -0.04 1.90 2.27 3daiA1 ARG 1108 HB3 0.02 -0.07 0.08 -0.04 1.80 1.79 3daiA1 ARG 1108 HG2 0.04 -0.05 0.01 -0.04 1.67 1.63 3daiA1 ARG 1108 HG3 0.05 0.00 -0.08 -0.04 1.67 1.61 3daiA1 ARG 1108 HD2 0.11 0.06 -0.08 -0.04 3.22 3.27 3daiA1 ARG 1108 HD3 0.05 -0.04 -0.02 -0.04 3.22 3.17