============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. PHE 9 1.000 -21.164 40.211 59.112 -99.200 -91.000 PHE 20 1.000 -20.990 41.482 45.254 -99.200 -91.000 PHE 52 1.000 -22.136 44.944 -1.435 -99.200 -91.000 PHE 60 1.000 -16.526 49.666 6.492 -99.200 -91.000 TYR 72 0.840 -12.392 49.848 37.013 -99.200 -91.000 TYR 88 0.840 -16.466 34.649 55.720 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wdfB1 ASN 969 HA 0.01 -0.03 0.19 -0.75 4.76 4.17 1wdfB1 ASN 969 HB2 -0.00 0.04 -0.02 -0.04 2.88 2.86 1wdfB1 ASN 969 HB3 0.00 -0.03 0.08 -0.04 2.79 2.80 1wdfB1 ASN 969 HD21 0.00 0.04 0.03 -0.04 7.03 7.06 1wdfB1 ASN 969 HD22 -0.00 0.00 0.02 -0.04 7.74 7.73 1wdfB1 GLN 970 H 0.00 0.33 0.12 -0.55 8.47 8.37 1wdfB1 GLN 970 HA -0.00 0.05 0.39 -0.75 4.36 4.04 1wdfB1 GLN 970 HB2 0.00 -0.01 0.12 -0.04 2.15 2.22 1wdfB1 GLN 970 HB3 -0.00 0.03 0.05 -0.04 2.02 2.06 1wdfB1 GLN 970 HG2 -0.00 0.04 0.15 -0.04 2.40 2.55 1wdfB1 GLN 970 HG3 -0.00 0.06 0.07 -0.04 2.39 2.47 1wdfB1 GLN 970 HE21 -0.02 0.01 0.01 -0.04 6.97 6.94 1wdfB1 GLN 970 HE22 -0.01 0.03 0.02 -0.04 7.69 7.70 1wdfB1 LYS 971 H 0.01 0.17 -0.13 -0.55 8.42 7.92 1wdfB1 LYS 971 HA 0.02 0.06 0.35 -0.75 4.32 4.00 1wdfB1 LYS 971 HB2 0.01 0.01 0.09 -0.04 1.87 1.94 1wdfB1 LYS 971 HB3 0.02 0.04 -0.07 -0.04 1.79 1.74 1wdfB1 LYS 971 HG2 0.02 0.03 0.01 -0.04 1.46 1.47 1wdfB1 LYS 971 HG3 0.02 -0.03 0.05 -0.04 1.46 1.46 1wdfB1 LYS 971 HD2 0.02 0.00 0.04 -0.04 1.69 1.71 1wdfB1 LYS 971 HD3 0.01 -0.00 0.04 -0.04 1.68 1.69 1wdfB1 LYS 971 HE2 0.01 -0.03 -0.01 -0.04 2.99 2.92 1wdfB1 LYS 971 HE3 0.02 -0.08 -0.04 -0.04 2.99 2.85 1wdfB1 MET 972 H 0.01 0.11 -0.35 -0.55 8.47 7.69 1wdfB1 MET 972 HA 0.02 0.02 0.39 -0.75 4.52 4.20 1wdfB1 MET 972 HB2 0.01 -0.02 0.10 -0.04 2.15 2.20 1wdfB1 MET 972 HB3 0.01 0.18 0.20 -0.04 2.03 2.38 1wdfB1 MET 972 HG2 0.02 0.03 -0.33 -0.04 2.63 2.31 1wdfB1 MET 972 HG3 0.02 -0.04 -0.05 -0.04 2.56 2.45 1wdfB1 MET 972 HE3 0.01 0.01 0.02 -0.04 2.10 2.10 1wdfB1 ILE 973 H 0.01 0.62 0.04 -0.55 8.25 8.38 1wdfB1 ILE 973 HA 0.03 0.01 0.42 -0.75 4.18 3.89 1wdfB1 ILE 973 HB -0.00 0.07 0.16 -0.04 1.89 2.07 1wdfB1 ILE 973 HG12 0.00 -0.02 0.03 -0.04 1.49 1.46 1wdfB1 ILE 973 HG13 0.01 0.09 0.06 -0.04 1.21 1.33 1wdfB1 ILE 973 HG23 -0.03 -0.01 -0.07 -0.04 0.93 0.79 1wdfB1 ILE 973 HD13 -0.01 -0.01 -0.07 -0.04 0.88 0.75 1wdfB1 ALA 974 H 0.03 0.89 -0.07 -0.55 8.40 8.70 1wdfB1 ALA 974 HA 0.10 0.01 0.47 -0.75 4.34 4.16 1wdfB1 ALA 974 HB3 0.05 -0.01 0.04 -0.04 1.41 1.45 1wdfB1 SER 975 H 0.06 0.91 0.04 -0.55 8.46 8.91 1wdfB1 SER 975 HA 0.07 -0.02 0.50 -0.75 4.49 4.29 1wdfB1 SER 975 HB2 0.04 0.03 0.15 -0.04 3.95 4.12 1wdfB1 SER 975 HB3 0.04 0.07 0.19 -0.04 3.93 4.19 1wdfB1 ALA 976 H 0.06 0.81 -0.05 -0.55 8.40 8.68 1wdfB1 ALA 976 HA 0.04 -0.02 0.41 -0.75 4.34 4.01 1wdfB1 ALA 976 HB3 0.05 0.02 0.13 -0.04 1.41 1.57 1wdfB1 PHE 977 H 0.20 0.62 -0.11 -0.55 8.34 8.50 1wdfB1 PHE 977 HA -0.02 -0.01 0.46 -0.75 4.62 4.29 1wdfB1 PHE 977 HB2 -0.01 0.07 0.16 -0.04 3.15 3.32 1wdfB1 PHE 977 HB3 -0.01 0.06 0.26 -0.04 3.06 3.32 1wdfB1 PHE 977 HD2 -0.03 -0.04 0.02 -0.04 7.28 7.19 1wdfB1 PHE 977 HE2 -0.05 0.17 -0.01 -0.04 7.38 7.45 1wdfB1 PHE 977 HZ -0.05 0.01 -0.02 -0.04 7.32 7.22 1wdfB1 ASN 978 H 0.15 0.75 0.09 -0.55 8.53 8.98 1wdfB1 ASN 978 HA -0.23 -0.01 0.44 -0.75 4.76 4.20 1wdfB1 ASN 978 HB2 0.11 0.10 0.21 -0.04 2.88 3.27 1wdfB1 ASN 978 HB3 0.25 -0.05 0.09 -0.04 2.79 3.04 1wdfB1 ASN 978 HD21 0.16 0.39 0.20 -0.04 7.03 7.74 1wdfB1 ASN 978 HD22 0.14 -0.06 0.08 -0.04 7.74 7.86 1wdfB1 ASN 979 H 0.02 0.58 -0.35 -0.55 8.53 8.23 1wdfB1 ASN 979 HA 0.02 -0.03 0.45 -0.75 4.76 4.45 1wdfB1 ASN 979 HB2 0.02 0.31 0.20 -0.04 2.88 3.37 1wdfB1 ASN 979 HB3 0.00 0.09 0.15 -0.04 2.79 2.99 1wdfB1 ASN 979 HD21 0.01 -0.04 0.01 -0.04 7.03 6.97 1wdfB1 ASN 979 HD22 0.02 0.04 0.01 -0.04 7.74 7.77 1wdfB1 ALA 980 H -0.08 0.55 0.00 -0.55 8.40 8.33 1wdfB1 ALA 980 HA -0.07 -0.02 0.49 -0.75 4.34 3.98 1wdfB1 ALA 980 HB3 -0.09 0.02 0.12 -0.04 1.41 1.42 1wdfB1 LEU 981 H -0.34 0.57 -0.17 -0.55 8.37 7.89 1wdfB1 LEU 981 HA -0.29 -0.03 0.41 -0.75 4.35 3.68 1wdfB1 LEU 981 HB2 -0.57 0.20 0.20 -0.04 1.64 1.42 1wdfB1 LEU 981 HB3 -0.71 -0.04 -0.02 -0.04 1.64 0.83 1wdfB1 LEU 981 HG -1.14 0.17 -0.04 -0.04 1.64 0.59 1wdfB1 LEU 981 HD13 -0.97 0.01 -0.12 -0.04 0.93 -0.18 1wdfB1 LEU 981 HD23 -0.56 -0.01 -0.00 -0.04 0.89 0.28 1wdfB1 GLY 982 H -0.04 0.53 -0.15 -0.55 8.43 8.23 1wdfB1 GLY 982 HA2 0.10 -0.02 0.40 -0.51 4.01 3.98 1wdfB1 GLY 982 HA3 0.05 0.08 0.35 -0.51 4.01 3.98 1wdfB1 ALA 983 H -0.04 0.38 -0.13 -0.55 8.40 8.07 1wdfB1 ALA 983 HA -0.04 -0.03 0.39 -0.75 4.34 3.91 1wdfB1 ALA 983 HB3 -0.05 0.04 0.12 -0.04 1.41 1.48 1wdfB1 ILE 984 H -0.09 0.65 -0.10 -0.55 8.25 8.15 1wdfB1 ILE 984 HA -0.21 -0.01 0.46 -0.75 4.18 3.67 1wdfB1 ILE 984 HB -0.06 0.14 0.22 -0.04 1.89 2.15 1wdfB1 ILE 984 HG12 -0.11 -0.07 0.03 -0.04 1.49 1.30 1wdfB1 ILE 984 HG13 -0.11 0.24 0.08 -0.04 1.21 1.39 1wdfB1 ILE 984 HG23 0.03 -0.02 -0.10 -0.04 0.93 0.80 1wdfB1 ILE 984 HD13 -0.09 -0.02 -0.06 -0.04 0.88 0.67 1wdfB1 GLN 985 H -0.00 0.65 0.05 -0.55 8.47 8.62 1wdfB1 GLN 985 HA 0.17 -0.04 0.41 -0.75 4.36 4.15 1wdfB1 GLN 985 HB2 0.06 0.17 0.19 -0.04 2.15 2.52 1wdfB1 GLN 985 HB3 0.08 -0.06 0.04 -0.04 2.02 2.03 1wdfB1 GLN 985 HG2 0.09 -0.05 0.12 -0.04 2.40 2.51 1wdfB1 GLN 985 HG3 0.03 0.11 0.11 -0.04 2.39 2.60 1wdfB1 GLN 985 HE21 0.30 -0.06 -0.03 -0.04 6.97 7.14 1wdfB1 GLN 985 HE22 0.09 0.08 0.03 -0.04 7.69 7.85 1wdfB1 ASP 986 H -0.00 0.65 -0.13 -0.55 8.40 8.37 1wdfB1 ASP 986 HA 0.01 -0.03 0.44 -0.75 4.63 4.30 1wdfB1 ASP 986 HB2 -0.03 0.19 0.18 -0.04 2.71 3.01 1wdfB1 ASP 986 HB3 -0.02 -0.07 0.05 -0.04 2.70 2.62 1wdfB1 GLY 987 H -0.10 0.53 -0.25 -0.55 8.43 8.06 1wdfB1 GLY 987 HA2 -0.10 -0.04 0.44 -0.51 4.01 3.80 1wdfB1 GLY 987 HA3 -0.24 0.07 0.39 -0.51 4.01 3.72 1wdfB1 PHE 988 H -0.11 0.71 0.09 -0.55 8.34 8.48 1wdfB1 PHE 988 HA -0.01 -0.02 0.51 -0.75 4.62 4.35 1wdfB1 PHE 988 HB2 -0.02 0.08 0.13 -0.04 3.15 3.30 1wdfB1 PHE 988 HB3 -0.02 -0.03 0.04 -0.04 3.06 3.01 1wdfB1 PHE 988 HD2 -0.02 -0.03 -0.06 -0.04 7.28 7.13 1wdfB1 PHE 988 HE2 -0.02 -0.01 -0.04 -0.04 7.38 7.27 1wdfB1 PHE 988 HZ -0.02 -0.00 -0.02 -0.04 7.32 7.24 1wdfB1 ASP 989 H 0.08 0.65 -0.24 -0.55 8.40 8.34 1wdfB1 ASP 989 HA 0.06 0.01 0.55 -0.75 4.63 4.50 1wdfB1 ASP 989 HB2 0.03 0.17 0.24 -0.04 2.71 3.10 1wdfB1 ASP 989 HB3 0.03 -0.06 -0.01 -0.04 2.70 2.61 1wdfB1 ALA 990 H 0.01 0.71 0.03 -0.55 8.40 8.60 1wdfB1 ALA 990 HA 0.01 -0.03 0.42 -0.75 4.34 3.98 1wdfB1 ALA 990 HB3 -0.01 0.04 0.15 -0.04 1.41 1.55 1wdfB1 THR 991 H 0.04 0.40 -0.39 -0.55 8.28 7.79 1wdfB1 THR 991 HA 0.03 0.04 0.52 -0.75 4.39 4.22 1wdfB1 THR 991 HB 0.14 0.12 0.13 -0.04 4.32 4.67 1wdfB1 THR 991 HG23 0.07 -0.03 -0.06 -0.04 1.22 1.17 1wdfB1 ASN 992 H 0.06 0.49 -0.12 -0.55 8.53 8.42 1wdfB1 ASN 992 HA 0.03 -0.04 0.44 -0.75 4.76 4.43 1wdfB1 ASN 992 HB2 0.04 0.19 0.29 -0.04 2.88 3.36 1wdfB1 ASN 992 HB3 0.02 -0.05 0.00 -0.04 2.79 2.72 1wdfB1 ASN 992 HD21 -0.02 0.10 0.09 -0.04 7.03 7.15 1wdfB1 ASN 992 HD22 0.01 0.01 -0.01 -0.04 7.74 7.71 1wdfB1 SER 993 H 0.02 0.70 -0.07 -0.55 8.46 8.57 1wdfB1 SER 993 HA 0.01 -0.00 0.40 -0.75 4.49 4.15 1wdfB1 SER 993 HB2 0.01 0.03 0.09 -0.04 3.95 4.04 1wdfB1 SER 993 HB3 0.01 0.10 0.14 -0.04 3.93 4.14 1wdfB1 ALA 994 H 0.02 0.54 -0.23 -0.55 8.40 8.19 1wdfB1 ALA 994 HA 0.01 -0.03 0.39 -0.75 4.34 3.95 1wdfB1 ALA 994 HB3 0.01 0.05 0.17 -0.04 1.41 1.61 1wdfB1 LEU 995 H 0.02 0.79 -0.04 -0.55 8.37 8.59 1wdfB1 LEU 995 HA 0.02 -0.03 0.41 -0.75 4.35 4.00 1wdfB1 LEU 995 HB2 0.02 0.13 0.14 -0.04 1.64 1.88 1wdfB1 LEU 995 HB3 0.02 -0.13 0.03 -0.04 1.64 1.52 1wdfB1 LEU 995 HG 0.03 0.21 0.04 -0.04 1.64 1.87 1wdfB1 LEU 995 HD13 0.02 -0.02 -0.03 -0.04 0.93 0.85 1wdfB1 LEU 995 HD23 0.02 -0.02 0.01 -0.04 0.89 0.86 1wdfB1 GLY 996 H 0.01 0.60 -0.31 -0.55 8.43 8.19 1wdfB1 GLY 996 HA2 0.01 -0.06 0.53 -0.51 4.01 3.98 1wdfB1 GLY 996 HA3 0.01 0.09 0.34 -0.51 4.01 3.94 1wdfB1 LYS 997 H 0.01 0.57 -0.02 -0.55 8.42 8.43 1wdfB1 LYS 997 HA 0.01 0.02 0.47 -0.75 4.32 4.06 1wdfB1 LYS 997 HB2 0.01 0.18 0.19 -0.04 1.87 2.21 1wdfB1 LYS 997 HB3 0.01 -0.06 0.03 -0.04 1.79 1.72 1wdfB1 LYS 997 HG2 0.01 -0.05 0.04 -0.04 1.46 1.42 1wdfB1 LYS 997 HG3 0.01 0.14 0.04 -0.04 1.46 1.61 1wdfB1 LYS 997 HD2 0.01 0.02 0.01 -0.04 1.69 1.68 1wdfB1 LYS 997 HD3 0.00 -0.03 0.01 -0.04 1.68 1.62 1wdfB1 LYS 997 HE2 0.00 0.00 -0.05 -0.04 2.99 2.90 1wdfB1 LYS 997 HE3 0.00 -0.00 -0.01 -0.04 2.99 2.93 1wdfB1 ILE 998 H 0.01 0.51 -0.12 -0.55 8.25 8.10 1wdfB1 ILE 998 HA 0.01 0.02 0.45 -0.75 4.18 3.90 1wdfB1 ILE 998 HB 0.01 0.10 0.11 -0.04 1.89 2.08 1wdfB1 ILE 998 HG12 0.01 -0.03 0.02 -0.04 1.49 1.45 1wdfB1 ILE 998 HG13 0.01 0.13 0.08 -0.04 1.21 1.38 1wdfB1 ILE 998 HG23 0.01 -0.01 -0.10 -0.04 0.93 0.79 1wdfB1 ILE 998 HD13 0.01 -0.02 -0.09 -0.04 0.88 0.74 1wdfB1 GLN 999 H 0.01 0.46 -0.22 -0.55 8.47 8.18 1wdfB1 GLN 999 HA 0.01 0.02 0.39 -0.75 4.36 4.03 1wdfB1 GLN 999 HB2 0.02 0.07 0.08 -0.04 2.15 2.27 1wdfB1 GLN 999 HB3 0.01 0.17 0.13 -0.04 2.02 2.29 1wdfB1 GLN 999 HG2 0.01 0.04 -0.09 -0.04 2.40 2.32 1wdfB1 GLN 999 HG3 0.01 -0.06 0.01 -0.04 2.39 2.31 1wdfB1 GLN 999 HE21 0.02 -0.07 0.05 -0.04 6.97 6.92 1wdfB1 GLN 999 HE22 0.01 0.11 0.01 -0.04 7.69 7.78 1wdfB1 SER 1000 H 0.01 0.41 -0.28 -0.55 8.46 8.05 1wdfB1 SER 1000 HA 0.01 0.00 0.48 -0.75 4.49 4.22 1wdfB1 SER 1000 HB2 0.01 0.02 0.14 -0.04 3.95 4.07 1wdfB1 SER 1000 HB3 0.01 0.15 0.24 -0.04 3.93 4.28 1wdfB1 VAL 1001 H 0.01 0.67 0.03 -0.55 8.24 8.39 1wdfB1 VAL 1001 HA 0.00 0.05 0.52 -0.75 4.13 3.95 1wdfB1 VAL 1001 HB 0.01 0.03 0.16 -0.04 2.12 2.28 1wdfB1 VAL 1001 HG13 0.00 -0.01 -0.11 -0.04 0.97 0.82 1wdfB1 VAL 1001 HG23 0.00 0.02 0.04 -0.04 0.95 0.98 1wdfB1 VAL 1002 H 0.01 0.70 0.04 -0.55 8.24 8.44 1wdfB1 VAL 1002 HA 0.01 0.03 0.41 -0.75 4.13 3.82 1wdfB1 VAL 1002 HB 0.01 0.12 0.13 -0.04 2.12 2.33 1wdfB1 VAL 1002 HG13 0.01 -0.01 -0.15 -0.04 0.97 0.78 1wdfB1 VAL 1002 HG23 0.01 -0.01 0.05 -0.04 0.95 0.96 1wdfB1 ASN 1003 H 0.01 0.47 -0.21 -0.55 8.53 8.25 1wdfB1 ASN 1003 HA 0.01 0.05 0.53 -0.75 4.76 4.60 1wdfB1 ASN 1003 HB2 0.01 0.26 0.23 -0.04 2.88 3.34 1wdfB1 ASN 1003 HB3 0.01 -0.04 0.05 -0.04 2.79 2.77 1wdfB1 ASN 1003 HD21 0.01 -0.23 0.17 -0.04 7.03 6.94 1wdfB1 ASN 1003 HD22 0.01 0.09 0.08 -0.04 7.74 7.88 1wdfB1 ALA 1004 H 0.01 0.52 -0.09 -0.55 8.40 8.29 1wdfB1 ALA 1004 HA 0.01 -0.01 0.46 -0.75 4.34 4.04 1wdfB1 ALA 1004 HB3 0.00 0.04 0.16 -0.04 1.41 1.57 1wdfB1 ASN 1005 H 0.01 0.47 -0.34 -0.55 8.53 8.11 1wdfB1 ASN 1005 HA 0.00 0.02 0.53 -0.75 4.76 4.57 1wdfB1 ASN 1005 HB2 0.00 0.14 0.17 -0.04 2.88 3.16 1wdfB1 ASN 1005 HB3 0.00 -0.04 0.04 -0.04 2.79 2.75 1wdfB1 ASN 1005 HD21 0.00 -0.02 -0.00 -0.04 7.03 6.96 1wdfB1 ASN 1005 HD22 0.00 -0.01 0.01 -0.04 7.74 7.70 1wdfB1 ALA 1006 H 0.01 0.39 -0.13 -0.55 8.40 8.12 1wdfB1 ALA 1006 HA 0.01 0.03 0.57 -0.75 4.34 4.20 1wdfB1 ALA 1006 HB3 0.01 0.03 0.20 -0.04 1.41 1.61 1wdfB1 GLU 1007 H 0.01 0.80 0.05 -0.55 8.60 8.91 1wdfB1 GLU 1007 HA 0.01 0.01 0.37 -0.75 4.29 3.93 1wdfB1 GLU 1007 HB2 0.01 0.06 0.15 -0.04 2.09 2.26 1wdfB1 GLU 1007 HB3 0.01 0.09 0.12 -0.04 1.99 2.17 1wdfB1 GLU 1007 HG2 0.01 -0.02 0.02 -0.04 2.34 2.31 1wdfB1 GLU 1007 HG3 0.01 -0.01 -0.04 -0.04 2.34 2.26 1wdfB1 ALA 1008 H 0.01 0.42 -0.30 -0.55 8.40 7.98 1wdfB1 ALA 1008 HA 0.00 0.03 0.53 -0.75 4.34 4.15 1wdfB1 ALA 1008 HB3 0.00 0.03 0.10 -0.04 1.41 1.51 1wdfB1 LEU 1009 H 0.01 0.43 -0.20 -0.55 8.37 8.05 1wdfB1 LEU 1009 HA -0.00 0.00 0.49 -0.75 4.35 4.09 1wdfB1 LEU 1009 HB2 0.00 0.06 0.21 -0.04 1.64 1.87 1wdfB1 LEU 1009 HB3 0.01 0.17 0.28 -0.04 1.64 2.06 1wdfB1 LEU 1009 HG 0.00 0.00 -0.14 -0.04 1.64 1.47 1wdfB1 LEU 1009 HD13 -0.01 -0.03 0.07 -0.04 0.93 0.92 1wdfB1 LEU 1009 HD23 -0.00 -0.01 0.02 -0.04 0.89 0.86 1wdfB1 ASN 1010 H 0.02 0.63 -0.10 -0.55 8.53 8.54 1wdfB1 ASN 1010 HA 0.06 0.04 0.47 -0.75 4.76 4.57 1wdfB1 ASN 1010 HB2 0.03 0.07 0.11 -0.04 2.88 3.05 1wdfB1 ASN 1010 HB3 0.02 0.10 0.13 -0.04 2.79 3.01 1wdfB1 ASN 1010 HD21 0.07 -0.02 0.05 -0.04 7.03 7.09 1wdfB1 ASN 1010 HD22 0.08 0.03 0.09 -0.04 7.74 7.89 1wdfB1 ASN 1011 H 0.02 0.44 -0.24 -0.55 8.53 8.20 1wdfB1 ASN 1011 HA 0.02 0.01 0.53 -0.75 4.76 4.56 1wdfB1 ASN 1011 HB2 0.00 0.13 0.21 -0.04 2.88 3.18 1wdfB1 ASN 1011 HB3 0.00 -0.06 0.05 -0.04 2.79 2.74 1wdfB1 ASN 1011 HD21 0.00 -0.02 0.02 -0.04 7.03 6.99 1wdfB1 ASN 1011 HD22 0.00 -0.04 0.06 -0.04 7.74 7.72 1wdfB1 LEU 1012 H 0.01 0.47 -0.22 -0.55 8.37 8.08 1wdfB1 LEU 1012 HA -0.02 0.01 0.51 -0.75 4.35 4.10 1wdfB1 LEU 1012 HB2 -0.01 0.03 0.16 -0.04 1.64 1.77 1wdfB1 LEU 1012 HB3 -0.01 0.23 0.25 -0.04 1.64 2.07 1wdfB1 LEU 1012 HG -0.04 -0.02 -0.16 -0.04 1.64 1.38 1wdfB1 LEU 1012 HD13 -0.04 -0.02 0.06 -0.04 0.93 0.88 1wdfB1 LEU 1012 HD23 -0.02 -0.00 0.02 -0.04 0.89 0.84 1wdfB1 LEU 1013 H 0.03 0.51 -0.18 -0.55 8.37 8.18 1wdfB1 LEU 1013 HA 0.02 -0.01 0.39 -0.75 4.35 3.99 1wdfB1 LEU 1013 HB2 0.16 0.26 0.22 -0.04 1.64 2.24 1wdfB1 LEU 1013 HB3 0.35 -0.07 0.02 -0.04 1.64 1.90 1wdfB1 LEU 1013 HG 0.01 0.21 0.09 -0.04 1.64 1.90 1wdfB1 LEU 1013 HD13 0.12 -0.02 0.04 -0.04 0.93 1.02 1wdfB1 LEU 1013 HD23 -0.21 -0.03 0.01 -0.04 0.89 0.62 1wdfB1 ASN 1014 H 0.06 0.39 -0.19 -0.55 8.53 8.25 1wdfB1 ASN 1014 HA 0.06 0.03 0.49 -0.75 4.76 4.59 1wdfB1 ASN 1014 HB2 0.01 0.08 0.15 -0.04 2.88 3.08 1wdfB1 ASN 1014 HB3 -0.00 -0.04 0.05 -0.04 2.79 2.76 1wdfB1 ASN 1014 HD21 0.01 -0.05 -0.03 -0.04 7.03 6.92 1wdfB1 ASN 1014 HD22 0.01 -0.03 0.02 -0.04 7.74 7.69 1wdfB1 GLN 1015 H -0.00 0.48 -0.20 -0.55 8.47 8.19 1wdfB1 GLN 1015 HA -0.03 0.02 0.50 -0.75 4.36 4.11 1wdfB1 GLN 1015 HB2 -0.04 0.12 0.23 -0.04 2.15 2.41 1wdfB1 GLN 1015 HB3 -0.05 -0.06 0.05 -0.04 2.02 1.92 1wdfB1 GLN 1015 HG2 -0.02 -0.06 0.04 -0.04 2.40 2.32 1wdfB1 GLN 1015 HG3 -0.01 0.24 0.12 -0.04 2.39 2.69 1wdfB1 GLN 1015 HE21 -0.01 -0.04 -0.03 -0.04 6.97 6.85 1wdfB1 GLN 1015 HE22 -0.01 0.04 -0.08 -0.04 7.69 7.60 1wdfB1 LEU 1016 H -0.07 0.69 -0.03 -0.55 8.37 8.41 1wdfB1 LEU 1016 HA -0.35 -0.01 0.41 -0.75 4.35 3.65 1wdfB1 LEU 1016 HB2 -0.12 0.09 0.15 -0.04 1.64 1.71 1wdfB1 LEU 1016 HB3 -0.48 -0.04 0.02 -0.04 1.64 1.10 1wdfB1 LEU 1016 HG -0.11 0.27 0.07 -0.04 1.64 1.82 1wdfB1 LEU 1016 HD13 -0.09 -0.02 -0.04 -0.04 0.93 0.74 1wdfB1 LEU 1016 HD23 -0.26 -0.02 0.01 -0.04 0.89 0.58 1wdfB1 SER 1017 H 0.02 0.46 -0.19 -0.55 8.46 8.20 1wdfB1 SER 1017 HA 0.13 0.00 0.38 -0.75 4.49 4.24 1wdfB1 SER 1017 HB2 0.11 -0.04 0.03 -0.04 3.95 4.01 1wdfB1 SER 1017 HB3 0.23 0.01 0.13 -0.04 3.93 4.26 1wdfB1 ASN 1018 H -0.01 0.34 -0.25 -0.55 8.53 8.06 1wdfB1 ASN 1018 HA 0.02 0.03 0.43 -0.75 4.76 4.48 1wdfB1 ASN 1018 HB2 -0.02 0.07 0.17 -0.04 2.88 3.06 1wdfB1 ASN 1018 HB3 -0.00 -0.05 0.04 -0.04 2.79 2.74 1wdfB1 ASN 1018 HD21 -0.01 -0.09 0.00 -0.04 7.03 6.89 1wdfB1 ASN 1018 HD22 -0.01 -0.06 0.03 -0.04 7.74 7.66 1wdfB1 ARG 1019 H -0.08 0.72 0.01 -0.55 8.46 8.56 1wdfB1 ARG 1019 HA -0.01 -0.02 0.36 -0.75 4.34 3.92 1wdfB1 ARG 1019 HB2 -0.30 0.07 0.19 -0.04 1.90 1.83 1wdfB1 ARG 1019 HB3 -0.10 -0.08 0.00 -0.04 1.80 1.58 1wdfB1 ARG 1019 HG2 -0.09 0.32 0.05 -0.04 1.67 1.92 1wdfB1 ARG 1019 HG3 -0.12 -0.09 -0.07 -0.04 1.67 1.35 1wdfB1 ARG 1019 HD2 -0.03 -0.03 0.01 -0.04 3.22 3.13 1wdfB1 ARG 1019 HD3 -0.03 -0.00 0.02 -0.04 3.22 3.17 1wdfB1 PHE 1020 H -0.10 0.76 -0.15 -0.55 8.34 8.30 1wdfB1 PHE 1020 HA 0.01 -0.05 0.35 -0.75 4.62 4.18 1wdfB1 PHE 1020 HB2 0.03 0.12 0.11 -0.04 3.15 3.37 1wdfB1 PHE 1020 HB3 0.02 -0.09 0.15 -0.04 3.06 3.10 1wdfB1 PHE 1020 HD2 0.02 -0.00 0.02 -0.04 7.28 7.27 1wdfB1 PHE 1020 HE2 -0.00 -0.06 -0.01 -0.04 7.38 7.27 1wdfB1 PHE 1020 HZ -0.00 -0.05 0.00 -0.04 7.32 7.23 1wdfB1 GLY 1021 H 0.10 0.46 -1.27 -0.55 8.43 7.17 1wdfB1 GLY 1021 HA2 0.07 0.02 0.64 -0.51 4.01 4.23 1wdfB1 GLY 1021 HA3 0.06 0.01 0.38 -0.51 4.01 3.95 1wdfB1 ALA 1022 H 0.09 0.43 -0.64 -0.55 8.40 7.73 1wdfB1 ALA 1022 HA 0.04 0.16 0.57 -0.75 4.34 4.35 1wdfB1 ALA 1022 HB3 0.06 0.02 -0.04 -0.04 1.41 1.42 1wdfB1 ASP 1216 HA -0.02 -0.01 0.73 -0.75 4.63 4.57 1wdfB1 ASP 1216 HB2 0.01 -0.04 0.02 -0.04 2.71 2.66 1wdfB1 ASP 1216 HB3 0.01 0.02 0.12 -0.04 2.70 2.81 1wdfB1 LEU 1217 H -0.04 0.21 -0.49 -0.55 8.37 7.51 1wdfB1 LEU 1217 HA -0.17 0.14 0.61 -0.75 4.35 4.19 1wdfB1 LEU 1217 HB2 -0.21 0.13 0.10 -0.04 1.64 1.62 1wdfB1 LEU 1217 HB3 -0.70 -0.05 0.17 -0.04 1.64 1.03 1wdfB1 LEU 1217 HG -0.12 -0.03 -0.03 -0.04 1.64 1.42 1wdfB1 LEU 1217 HD13 -0.15 0.02 0.08 -0.04 0.93 0.84 1wdfB1 LEU 1217 HD23 -0.22 0.00 -0.00 -0.04 0.89 0.63 1wdfB1 SER 1218 H 0.01 0.13 -0.74 -0.55 8.46 7.31 1wdfB1 SER 1218 HA 0.15 0.08 0.55 -0.75 4.49 4.51 1wdfB1 SER 1218 HB2 0.06 -0.01 0.01 -0.04 3.95 3.96 1wdfB1 SER 1218 HB3 0.05 0.01 0.06 -0.04 3.93 4.00 1wdfB1 LEU 1219 H 0.22 0.15 0.15 -0.55 8.37 8.34 1wdfB1 LEU 1219 HA 0.05 0.03 0.25 -0.75 4.35 3.93 1wdfB1 LEU 1219 HB2 0.13 -0.02 0.04 -0.04 1.64 1.75 1wdfB1 LEU 1219 HB3 -0.18 -0.01 -0.07 -0.04 1.64 1.34 1wdfB1 LEU 1219 HG 0.33 0.11 0.05 -0.04 1.64 2.10 1wdfB1 LEU 1219 HD13 0.01 -0.00 -0.02 -0.04 0.93 0.87 1wdfB1 LEU 1219 HD23 0.12 -0.00 -0.02 -0.04 0.89 0.96 1wdfB1 ASP 1220 H -0.04 0.15 0.11 -0.55 8.40 8.08 1wdfB1 ASP 1220 HA 0.08 0.17 0.81 -0.75 4.63 4.93 1wdfB1 ASP 1220 HB2 0.01 0.13 0.10 -0.04 2.71 2.90 1wdfB1 ASP 1220 HB3 -0.02 0.01 0.21 -0.04 2.70 2.85 1wdfB1 PHE 1221 H 0.29 0.31 0.09 -0.55 8.34 8.48 1wdfB1 PHE 1221 HA 0.01 0.14 0.57 -0.75 4.62 4.59 1wdfB1 PHE 1221 HB2 0.01 0.04 0.06 -0.04 3.15 3.23 1wdfB1 PHE 1221 HB3 0.01 0.02 0.07 -0.04 3.06 3.11 1wdfB1 PHE 1221 HD2 0.01 0.07 -0.05 -0.04 7.28 7.28 1wdfB1 PHE 1221 HE2 0.01 0.02 -0.03 -0.04 7.38 7.34 1wdfB1 PHE 1221 HZ 0.00 0.08 -0.13 -0.04 7.32 7.23 1wdfB1 GLU 1222 H 0.08 0.10 -0.31 -0.55 8.60 7.92 1wdfB1 GLU 1222 HA 0.07 0.12 0.47 -0.75 4.29 4.19 1wdfB1 GLU 1222 HB2 0.05 0.01 0.07 -0.04 2.09 2.17 1wdfB1 GLU 1222 HB3 0.03 -0.01 0.02 -0.04 1.99 1.99 1wdfB1 GLU 1222 HG2 0.02 0.01 -0.05 -0.04 2.34 2.28 1wdfB1 GLU 1222 HG3 0.02 0.03 -0.10 -0.04 2.34 2.25 1wdfB1 LYS 1223 H -0.01 0.19 -0.39 -0.55 8.42 7.66 1wdfB1 LYS 1223 HA 0.00 0.24 0.96 -0.75 4.32 4.77 1wdfB1 LYS 1223 HB2 -0.01 0.01 0.16 -0.04 1.87 1.98 1wdfB1 LYS 1223 HB3 -0.01 -0.02 -0.10 -0.04 1.79 1.62 1wdfB1 LYS 1223 HG2 -0.03 -0.01 0.00 -0.04 1.46 1.38 1wdfB1 LYS 1223 HG3 -0.05 0.06 -0.16 -0.04 1.46 1.27 1wdfB1 LYS 1223 HD2 -0.02 -0.00 0.02 -0.04 1.69 1.64 1wdfB1 LYS 1223 HD3 -0.01 -0.02 -0.00 -0.04 1.68 1.60 1wdfB1 LYS 1223 HE2 -0.03 -0.02 0.02 -0.04 2.99 2.92 1wdfB1 LYS 1223 HE3 -0.04 0.02 -0.01 -0.04 2.99 2.91 1wdfB1 LEU 1224 H -0.02 0.21 -0.32 -0.55 8.37 7.69 1wdfB1 LEU 1224 HA -0.06 0.24 0.88 -0.75 4.35 4.66 1wdfB1 LEU 1224 HB2 -0.32 -0.03 0.12 -0.04 1.64 1.37 1wdfB1 LEU 1224 HB3 -0.19 0.00 0.14 -0.04 1.64 1.56 1wdfB1 LEU 1224 HG -0.22 0.09 -0.12 -0.04 1.64 1.34 1wdfB1 LEU 1224 HD13 -0.66 -0.03 -0.12 -0.04 0.93 0.07 1wdfB1 LEU 1224 HD23 -0.12 0.04 -0.05 -0.04 0.89 0.71 1wdfB1 ASN 1225 H 0.01 0.14 -0.35 -0.55 8.53 7.79 1wdfB1 ASN 1225 HA 0.06 0.07 0.50 -0.75 4.76 4.63 1wdfB1 ASN 1225 HB2 0.03 0.04 0.01 -0.04 2.88 2.92 1wdfB1 ASN 1225 HB3 0.02 -0.02 0.02 -0.04 2.79 2.77 1wdfB1 ASN 1225 HD21 0.02 -0.01 -0.08 -0.04 7.03 6.91 1wdfB1 ASN 1225 HD22 0.02 -0.01 -0.06 -0.04 7.74 7.65 1wdfB1 VAL 1226 H 0.05 0.21 0.20 -0.55 8.24 8.14 1wdfB1 VAL 1226 HA 0.02 0.09 0.83 -0.75 4.13 4.32 1wdfB1 VAL 1226 HB 0.04 -0.03 0.18 -0.04 2.12 2.26 1wdfB1 VAL 1226 HG13 0.02 0.06 -0.02 -0.04 0.97 0.99 1wdfB1 VAL 1226 HG23 0.03 0.05 -0.13 -0.04 0.95 0.85 1wdfB1 THR 1227 H 0.01 0.12 0.10 -0.55 8.28 7.96 1wdfB1 THR 1227 HA 0.01 0.13 0.61 -0.75 4.39 4.39 1wdfB1 THR 1227 HB 0.01 0.02 0.04 -0.04 4.32 4.35 1wdfB1 THR 1227 HG23 0.01 -0.12 0.16 -0.04 1.22 1.23 1wdfB1 LEU 1228 H 0.01 0.28 0.20 -0.55 8.37 8.32 1wdfB1 LEU 1228 HA 0.01 0.09 0.43 -0.75 4.35 4.12 1wdfB1 LEU 1228 HB2 0.01 0.00 -0.09 -0.04 1.64 1.52 1wdfB1 LEU 1228 HB3 0.01 -0.34 0.25 -0.04 1.64 1.51 1wdfB1 LEU 1228 HG 0.01 0.13 -0.46 -0.04 1.64 1.28 1wdfB1 LEU 1228 HD13 0.01 -0.02 -0.03 -0.04 0.93 0.85 1wdfB1 LEU 1228 HD23 0.01 0.00 0.14 -0.04 0.89 1.01 1wdfB1 LEU 1229 H 0.01 0.09 0.15 -0.55 8.37 8.07 1wdfB1 LEU 1229 HA 0.01 0.03 0.33 -0.75 4.35 3.97 1wdfB1 LEU 1229 HB2 0.01 0.03 0.04 -0.04 1.64 1.68 1wdfB1 LEU 1229 HB3 0.01 0.06 0.04 -0.04 1.64 1.71 1wdfB1 LEU 1229 HG 0.01 0.08 0.12 -0.04 1.64 1.81 1wdfB1 LEU 1229 HD13 0.01 0.03 0.04 -0.04 0.93 0.96 1wdfB1 LEU 1229 HD23 0.01 0.05 0.14 -0.04 0.89 1.06 1wdfB1 ASP 1230 H 0.02 0.04 0.16 -0.55 8.40 8.07 1wdfB1 ASP 1230 HA 0.03 -0.26 0.57 -0.75 4.63 4.21 1wdfB1 ASP 1230 HB2 0.02 0.23 -0.09 -0.04 2.71 2.82 1wdfB1 ASP 1230 HB3 0.03 -0.06 0.03 -0.04 2.70 2.66 1wdfB1 LEU 1231 H 0.04 -0.32 0.34 -0.55 8.37 7.88 1wdfB1 LEU 1231 HA 0.06 0.18 0.59 -0.75 4.35 4.42 1wdfB1 LEU 1231 HB2 0.03 0.02 -0.07 -0.04 1.64 1.58 1wdfB1 LEU 1231 HB3 0.03 -0.01 0.15 -0.04 1.64 1.77 1wdfB1 LEU 1231 HG 0.03 0.08 -0.48 -0.04 1.64 1.23 1wdfB1 LEU 1231 HD13 0.02 0.01 -0.03 -0.04 0.93 0.89 1wdfB1 LEU 1231 HD23 0.03 0.02 0.13 -0.04 0.89 1.04 1wdfB1 THR 1232 H 0.05 -0.15 0.29 -0.55 8.28 7.92 1wdfB1 THR 1232 HA 0.02 0.16 0.52 -0.75 4.39 4.34 1wdfB1 THR 1232 HB 0.05 0.02 0.13 -0.04 4.32 4.48 1wdfB1 THR 1232 HG23 0.02 0.04 -0.00 -0.04 1.22 1.24 1wdfB1 TYR 1233 H 0.16 0.08 -0.13 -0.55 8.29 7.84 1wdfB1 TYR 1233 HA -0.01 0.13 0.40 -0.75 4.56 4.33 1wdfB1 TYR 1233 HB2 -0.00 0.05 0.07 -0.04 3.06 3.14 1wdfB1 TYR 1233 HB3 -0.00 -0.06 0.05 -0.04 2.98 2.92 1wdfB1 TYR 1233 HD2 -0.01 -0.01 -0.04 -0.04 7.15 7.05 1wdfB1 TYR 1233 HE2 -0.01 0.03 -0.03 -0.04 6.85 6.80 1wdfB1 GLU 1234 H 0.11 0.02 -0.30 -0.55 8.60 7.88 1wdfB1 GLU 1234 HA -0.18 0.06 0.37 -0.75 4.29 3.79 1wdfB1 GLU 1234 HB2 0.03 0.22 0.21 -0.04 2.09 2.50 1wdfB1 GLU 1234 HB3 -0.01 0.03 0.00 -0.04 1.99 1.97 1wdfB1 GLU 1234 HG2 0.06 0.06 0.08 -0.04 2.34 2.50 1wdfB1 GLU 1234 HG3 0.05 0.04 0.04 -0.04 2.34 2.43 1wdfB1 MET 1235 H -0.01 0.72 0.05 -0.55 8.47 8.69 1wdfB1 MET 1235 HA -0.02 0.02 0.39 -0.75 4.52 4.16 1wdfB1 MET 1235 HB2 0.00 -0.10 0.30 -0.04 2.15 2.31 1wdfB1 MET 1235 HB3 -0.01 0.06 0.07 -0.04 2.03 2.10 1wdfB1 MET 1235 HG2 0.00 0.00 0.00 -0.04 2.63 2.59 1wdfB1 MET 1235 HG3 -0.00 -0.00 0.07 -0.04 2.56 2.59 1wdfB1 MET 1235 HE3 0.01 -0.06 -0.12 -0.04 2.10 1.89 1wdfB1 ASN 1236 H -0.06 0.78 -0.14 -0.55 8.53 8.56 1wdfB1 ASN 1236 HA -0.06 0.02 0.49 -0.75 4.76 4.46 1wdfB1 ASN 1236 HB2 -0.08 0.11 0.18 -0.04 2.88 3.05 1wdfB1 ASN 1236 HB3 -0.06 -0.04 0.05 -0.04 2.79 2.70 1wdfB1 ASN 1236 HD21 -0.01 -0.02 0.00 -0.04 7.03 6.96 1wdfB1 ASN 1236 HD22 -0.02 -0.01 0.02 -0.04 7.74 7.69 1wdfB1 ARG 1237 H -0.24 0.52 -0.12 -0.55 8.46 8.08 1wdfB1 ARG 1237 HA -0.20 0.00 0.46 -0.75 4.34 3.85 1wdfB1 ARG 1237 HB2 -0.52 0.08 0.14 -0.04 1.90 1.56 1wdfB1 ARG 1237 HB3 -0.25 0.08 0.18 -0.04 1.80 1.77 1wdfB1 ARG 1237 HG2 -0.20 -0.01 -0.01 -0.04 1.67 1.41 1wdfB1 ARG 1237 HG3 -0.19 -0.04 -0.01 -0.04 1.67 1.39 1wdfB1 ARG 1237 HD2 -0.20 -0.02 0.05 -0.04 3.22 3.01 1wdfB1 ARG 1237 HD3 -0.38 -0.00 0.00 -0.04 3.22 2.79 1wdfB1 ILE 1238 H -0.14 0.66 -0.06 -0.55 8.25 8.16 1wdfB1 ILE 1238 HA -0.31 0.00 0.48 -0.75 4.18 3.60 1wdfB1 ILE 1238 HB -0.07 0.13 0.15 -0.04 1.89 2.06 1wdfB1 ILE 1238 HG12 -0.21 -0.04 0.04 -0.04 1.49 1.24 1wdfB1 ILE 1238 HG13 -0.11 0.07 0.05 -0.04 1.21 1.18 1wdfB1 ILE 1238 HG23 -0.04 0.00 -0.04 -0.04 0.93 0.80 1wdfB1 ILE 1238 HD13 0.05 -0.01 -0.03 -0.04 0.88 0.85 1wdfB1 GLN 1239 H -0.09 0.39 -0.26 -0.55 8.47 7.97 1wdfB1 GLN 1239 HA -0.03 0.01 0.41 -0.75 4.36 3.99 1wdfB1 GLN 1239 HB2 -0.04 0.15 0.18 -0.04 2.15 2.40 1wdfB1 GLN 1239 HB3 -0.05 0.11 0.15 -0.04 2.02 2.19 1wdfB1 GLN 1239 HG2 -0.02 -0.03 0.01 -0.04 2.40 2.32 1wdfB1 GLN 1239 HG3 -0.02 -0.02 -0.02 -0.04 2.39 2.29 1wdfB1 GLN 1239 HE21 0.01 -0.00 0.01 -0.04 6.97 6.95 1wdfB1 GLN 1239 HE22 -0.00 -0.01 0.03 -0.04 7.69 7.67 1wdfB1 ASP 1240 H -0.10 0.49 -0.20 -0.55 8.40 8.05 1wdfB1 ASP 1240 HA -0.04 0.03 0.50 -0.75 4.63 4.36 1wdfB1 ASP 1240 HB2 -0.10 0.14 0.22 -0.04 2.71 2.93 1wdfB1 ASP 1240 HB3 -0.06 -0.06 0.03 -0.04 2.70 2.57 1wdfB1 ALA 1241 H -0.15 0.52 0.01 -0.55 8.40 8.23 1wdfB1 ALA 1241 HA -0.10 -0.01 0.36 -0.75 4.34 3.83 1wdfB1 ALA 1241 HB3 -0.34 0.04 0.11 -0.04 1.41 1.19 1wdfB1 ILE 1242 H -0.09 0.48 -0.41 -0.55 8.25 7.68 1wdfB1 ILE 1242 HA 0.04 -0.02 0.41 -0.75 4.18 3.87 1wdfB1 ILE 1242 HB 0.00 0.20 0.13 -0.04 1.89 2.18 1wdfB1 ILE 1242 HG12 0.14 -0.10 0.07 -0.04 1.49 1.56 1wdfB1 ILE 1242 HG13 0.01 0.16 0.05 -0.04 1.21 1.39 1wdfB1 ILE 1242 HG23 0.05 -0.03 -0.08 -0.04 0.93 0.83 1wdfB1 ILE 1242 HD13 0.08 -0.04 -0.15 -0.04 0.88 0.73 1wdfB1 LYS 1243 H -0.02 0.42 -0.15 -0.55 8.42 8.11 1wdfB1 LYS 1243 HA 0.03 0.03 0.58 -0.75 4.32 4.20 1wdfB1 LYS 1243 HB2 -0.01 0.10 0.27 -0.04 1.87 2.18 1wdfB1 LYS 1243 HB3 0.01 -0.06 0.04 -0.04 1.79 1.74 1wdfB1 LYS 1243 HG2 0.01 -0.05 0.05 -0.04 1.46 1.43 1wdfB1 LYS 1243 HG3 -0.01 0.26 0.14 -0.04 1.46 1.82 1wdfB1 LYS 1243 HD2 -0.01 -0.02 0.03 -0.04 1.69 1.65 1wdfB1 LYS 1243 HD3 0.00 -0.03 0.02 -0.04 1.68 1.63 1wdfB1 LYS 1243 HE2 -0.00 -0.03 -0.01 -0.04 2.99 2.90 1wdfB1 LYS 1243 HE3 -0.00 -0.02 0.00 -0.04 2.99 2.93 1wdfB1 LYS 1244 H -0.02 0.67 0.07 -0.55 8.42 8.59 1wdfB1 LYS 1244 HA 0.01 0.02 0.40 -0.75 4.32 4.00 1wdfB1 LYS 1244 HB2 -0.01 -0.03 0.05 -0.04 1.87 1.83 1wdfB1 LYS 1244 HB3 -0.02 0.06 0.05 -0.04 1.79 1.83 1wdfB1 LYS 1244 HG2 0.01 0.02 -0.17 -0.04 1.46 1.28 1wdfB1 LYS 1244 HG3 0.01 -0.01 0.04 -0.04 1.46 1.45 1wdfB1 LYS 1244 HD2 -0.01 -0.02 -0.02 -0.04 1.69 1.59 1wdfB1 LYS 1244 HD3 -0.02 -0.00 -0.05 -0.04 1.68 1.57 1wdfB1 LYS 1244 HE2 0.01 0.01 -0.06 -0.04 2.99 2.92 1wdfB1 LYS 1244 HE3 0.01 0.00 -0.03 -0.04 2.99 2.93 1wdfB1 LEU 1245 H 0.00 0.43 -0.53 -0.55 8.37 7.73 1wdfB1 LEU 1245 HA -0.03 0.02 0.45 -0.75 4.35 4.04 1wdfB1 LEU 1245 HB2 0.01 0.29 0.22 -0.04 1.64 2.12 1wdfB1 LEU 1245 HB3 -0.01 0.01 -0.00 -0.04 1.64 1.60 1wdfB1 LEU 1245 HG -0.10 -0.06 0.05 -0.04 1.64 1.49 1wdfB1 LEU 1245 HD13 0.01 0.00 -0.02 -0.04 0.93 0.88 1wdfB1 LEU 1245 HD23 0.11 -0.02 -0.05 -0.04 0.89 0.89 1wdfB1 ASN 1246 H 0.07 0.39 -0.20 -0.55 8.53 8.25 1wdfB1 ASN 1246 HA 0.47 -0.02 0.47 -0.75 4.76 4.93 1wdfB1 ASN 1246 HB2 0.08 0.26 0.28 -0.04 2.88 3.47 1wdfB1 ASN 1246 HB3 0.11 -0.07 0.06 -0.04 2.79 2.85 1wdfB1 ASN 1246 HD21 0.07 -0.11 0.01 -0.04 7.03 6.97 1wdfB1 ASN 1246 HD22 0.06 0.06 0.13 -0.04 7.74 7.95 1wdfB1 GLU 1247 H 0.07 0.29 -0.42 -0.55 8.60 8.00 1wdfB1 GLU 1247 HA 0.08 0.05 0.50 -0.75 4.29 4.17 1wdfB1 GLU 1247 HB2 0.04 0.17 0.10 -0.04 2.09 2.36 1wdfB1 GLU 1247 HB3 0.04 -0.05 0.15 -0.04 1.99 2.09 1wdfB1 GLU 1247 HG2 0.04 -0.03 0.02 -0.04 2.34 2.32 1wdfB1 GLU 1247 HG3 0.04 0.07 -0.01 -0.04 2.34 2.41 1wdfB1 SER 1248 H 0.07 0.33 -0.78 -0.55 8.46 7.53 1wdfB1 SER 1248 HA 0.10 0.17 0.89 -0.75 4.49 4.89 1wdfB1 SER 1248 HB2 -0.04 0.19 0.10 -0.04 3.95 4.15 1wdfB1 SER 1248 HB3 0.20 -0.12 0.09 -0.04 3.93 4.06 1wdfB1 TYR 1249 H 0.25 0.25 -0.07 -0.55 8.29 8.17 1wdfB1 TYR 1249 HA 0.08 -0.03 0.45 -0.75 4.56 4.30 1wdfB1 TYR 1249 HB2 0.03 0.07 0.11 -0.04 3.06 3.23 1wdfB1 TYR 1249 HB3 0.03 -0.02 -0.00 -0.04 2.98 2.95 1wdfB1 TYR 1249 HD2 -0.00 0.11 0.18 -0.04 7.15 7.39 1wdfB1 TYR 1249 HE2 -0.03 0.02 0.03 -0.04 6.85 6.82 1wdfB1 ILE 1250 H 0.25 0.07 0.21 -0.55 8.25 8.23 1wdfB1 ILE 1250 HA 0.12 0.20 0.78 -0.75 4.18 4.53 1wdfB1 ILE 1250 HB 0.15 -0.05 0.10 -0.04 1.89 2.06 1wdfB1 ILE 1250 HG12 0.04 0.06 -0.02 -0.04 1.49 1.53 1wdfB1 ILE 1250 HG13 0.25 0.11 0.03 -0.04 1.21 1.56 1wdfB1 ILE 1250 HG23 0.04 -0.02 -0.25 -0.04 0.93 0.66 1wdfB1 ILE 1250 HD13 -0.12 -0.02 0.01 -0.04 0.88 0.71 1wdfB1 ASN 1251 H 0.06 0.22 0.11 -0.55 8.53 8.38 1wdfB1 ASN 1251 HA 0.05 0.11 0.60 -0.75 4.76 4.77 1wdfB1 ASN 1251 HB2 0.04 0.14 0.10 -0.04 2.88 3.12 1wdfB1 ASN 1251 HB3 0.03 -0.00 0.21 -0.04 2.79 2.98 1wdfB1 ASN 1251 HD21 0.02 0.05 0.01 -0.04 7.03 7.07 1wdfB1 ASN 1251 HD22 0.03 0.07 0.10 -0.04 7.74 7.90 1wdfB1 LEU 1252 H 0.04 0.27 0.16 -0.55 8.37 8.30 1wdfB1 LEU 1252 HA 0.03 0.07 0.29 -0.75 4.35 3.99 1wdfB1 LEU 1252 HB2 0.03 0.01 0.04 -0.04 1.64 1.67 1wdfB1 LEU 1252 HB3 0.03 -0.01 0.06 -0.04 1.64 1.68 1wdfB1 LEU 1252 HG 0.05 0.08 0.10 -0.04 1.64 1.84 1wdfB1 LEU 1252 HD13 0.04 0.00 0.02 -0.04 0.93 0.95 1wdfB1 LEU 1252 HD23 0.06 -0.01 -0.13 -0.04 0.89 0.77 1wdfB1 LYS 1253 H 0.02 0.01 -0.37 -0.55 8.42 7.53 1wdfB1 LYS 1253 HA 0.01 0.10 0.41 -0.75 4.32 4.09 1wdfB1 LYS 1253 HB2 0.01 -0.07 0.04 -0.04 1.87 1.81 1wdfB1 LYS 1253 HB3 0.01 0.06 -0.11 -0.04 1.79 1.70 1wdfB1 LYS 1253 HG2 0.01 -0.01 0.01 -0.04 1.46 1.43 1wdfB1 LYS 1253 HG3 0.01 0.00 0.00 -0.04 1.46 1.43 1wdfB1 LYS 1253 HD2 0.01 0.01 -0.02 -0.04 1.69 1.65 1wdfB1 LYS 1253 HD3 0.01 0.03 0.09 -0.04 1.68 1.77 1wdfB1 LYS 1253 HE2 0.01 -0.01 0.01 -0.04 2.99 2.96 1wdfB1 LYS 1253 HE3 0.00 -0.01 -0.00 -0.04 2.99 2.95 1wdfB1 GLU 1254 H 0.02 0.22 -0.42 -0.55 8.60 7.88 1wdfB1 GLU 1254 HA 0.01 0.10 0.29 -0.75 4.29 3.94 1wdfB1 GLU 1254 HB2 0.02 0.20 0.12 -0.04 2.09 2.38 1wdfB1 GLU 1254 HB3 0.01 -0.00 0.06 -0.04 1.99 2.02 1wdfB1 GLU 1254 HG2 0.01 0.02 -0.01 -0.04 2.34 2.32 1wdfB1 GLU 1254 HG3 0.02 -0.11 -0.02 -0.04 2.34 2.19