============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 20 rings ring int. center anis. iso. TRP 2 1.040 57.494 1.170 -0.545 -99.200 -91.000 TRP6 2 1.020 56.027 1.767 -2.305 -99.200 -91.000 PHE 4 1.000 59.762 0.564 3.247 -99.200 -91.000 PHE 9 1.000 73.346 5.249 -0.846 -99.200 -91.000 PHE 22 1.000 78.611 9.447 18.350 -99.200 -91.000 PHE 30 1.000 74.803 12.576 7.906 -99.200 -91.000 TYR 43 0.840 80.738 13.046 11.543 -99.200 -91.000 HIS 46 0.900 78.566 12.311 3.454 -99.200 -91.000 PHE 49 1.000 73.398 18.373 8.445 -99.200 -91.000 TRP 59 1.040 58.891 6.091 7.952 -99.200 -91.000 TRP6 59 1.020 60.926 5.592 6.852 -99.200 -91.000 TRP 60 1.040 64.502 9.114 8.768 -99.200 -91.000 TRP6 60 1.020 65.453 7.893 6.975 -99.200 -91.000 PHE 63 1.000 64.194 2.010 6.534 -99.200 -91.000 PHE 72 1.000 69.404 -5.689 4.866 -99.200 -91.000 TYR 79 0.840 82.128 3.552 22.994 -99.200 -91.000 PHE 82 1.000 75.506 4.394 33.152 -99.200 -91.000 TRP 95 1.040 71.111 -3.409 0.303 -99.200 -91.000 TRP6 95 1.020 71.070 -1.048 0.482 -99.200 -91.000 HIS 97 0.900 82.157 -3.015 -1.907 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3aafB1 SER 956 HA 0.19 0.09 0.33 -0.75 4.49 4.35 3aafB1 SER 956 HB2 0.09 0.02 0.02 -0.04 3.95 4.04 3aafB1 SER 956 HB3 0.09 -0.06 -0.16 -0.04 3.93 3.76 3aafB1 TRP 957 H 0.31 0.30 0.27 -0.55 7.97 8.29 3aafB1 TRP 957 HA -0.08 0.14 0.77 -0.75 4.62 4.70 3aafB1 TRP 957 HB2 -0.07 0.13 -0.19 -0.04 3.23 3.06 3aafB1 TRP 957 HB3 -0.20 -0.05 0.00 -0.04 3.23 2.95 3aafB1 TRP 957 HD1 -2.33 -0.09 -0.34 -0.04 7.22 4.41 3aafB1 TRP 957 HE1 -0.41 -0.02 -0.03 -0.04 10.20 9.71 3aafB1 TRP 957 HE3 -0.07 0.16 0.09 -0.04 7.59 7.73 3aafB1 TRP 957 HZ2 -0.13 -0.01 0.02 -0.04 7.44 7.28 3aafB1 TRP 957 HZ3 -0.05 0.02 0.04 -0.04 7.13 7.09 3aafB1 TRP 957 HH2 -0.07 -0.00 0.02 -0.04 7.19 7.10 3aafB1 ASP 958 H -1.14 0.23 0.13 -0.55 8.40 7.08 3aafB1 ASP 958 HA -0.08 0.06 0.60 -0.75 4.63 4.46 3aafB1 ASP 958 HB2 -0.27 0.07 0.07 -0.04 2.71 2.53 3aafB1 ASP 958 HB3 -0.54 0.07 0.22 -0.04 2.70 2.41 3aafB1 PHE 959 H 0.30 0.77 0.33 -0.55 8.34 9.18 3aafB1 PHE 959 HA 0.20 0.18 0.80 -0.75 4.62 5.05 3aafB1 PHE 959 HB2 0.29 0.17 0.14 -0.04 3.15 3.70 3aafB1 PHE 959 HB3 0.24 -0.12 0.19 -0.04 3.06 3.33 3aafB1 PHE 959 HD2 0.20 0.03 0.05 -0.04 7.28 7.51 3aafB1 PHE 959 HE2 0.29 0.02 -0.02 -0.04 7.38 7.63 3aafB1 PHE 959 HZ 0.09 0.03 -0.06 -0.04 7.32 7.34 3aafB1 GLY 960 H 0.15 0.01 -0.29 -0.55 8.43 7.76 3aafB1 GLY 960 HA2 0.45 0.04 0.26 -0.51 4.01 4.26 3aafB1 GLY 960 HA3 0.32 0.26 0.34 -0.51 4.01 4.42 3aafB1 PRO 961 HA 0.27 0.11 0.51 -0.51 4.44 4.82 3aafB1 PRO 961 HB2 0.14 0.01 -0.00 -0.04 2.28 2.39 3aafB1 PRO 961 HB3 0.12 0.08 0.06 -0.04 2.02 2.24 3aafB1 PRO 961 HG2 0.04 0.09 0.04 -0.04 2.03 2.16 3aafB1 PRO 961 HG3 0.06 0.07 0.04 -0.04 2.03 2.16 3aafB1 PRO 961 HD2 0.11 0.11 -0.13 -0.04 3.68 3.73 3aafB1 PRO 961 HD3 0.09 0.07 0.06 -0.04 3.65 3.83 3aafB1 GLN 962 H 0.27 0.19 -0.21 -0.55 8.47 8.18 3aafB1 GLN 962 HA 0.47 0.10 0.56 -0.75 4.36 4.74 3aafB1 GLN 962 HB2 0.09 0.09 0.12 -0.04 2.15 2.40 3aafB1 GLN 962 HB3 -0.07 -0.03 -0.01 -0.04 2.02 1.87 3aafB1 GLN 962 HG2 -0.43 -0.00 -0.01 -0.04 2.40 1.92 3aafB1 GLN 962 HG3 -0.07 0.03 -0.01 -0.04 2.39 2.30 3aafB1 GLN 962 HE21 0.04 0.03 -0.02 -0.04 6.97 6.98 3aafB1 GLN 962 HE22 -0.10 0.03 -0.05 -0.04 7.69 7.53 3aafB1 ALA 963 H 0.46 0.67 -0.00 -0.55 8.40 8.98 3aafB1 ALA 963 HA 0.36 -0.04 0.45 -0.75 4.34 4.36 3aafB1 ALA 963 HB3 -0.24 0.02 0.02 -0.04 1.41 1.18 3aafB1 PHE 964 H 0.63 0.64 -0.19 -0.55 8.34 8.87 3aafB1 PHE 964 HA 0.60 0.00 0.37 -0.75 4.62 4.83 3aafB1 PHE 964 HB2 0.42 0.03 0.10 -0.04 3.15 3.66 3aafB1 PHE 964 HB3 0.29 0.12 0.12 -0.04 3.06 3.55 3aafB1 PHE 964 HD2 0.18 -0.01 -0.11 -0.04 7.28 7.29 3aafB1 PHE 964 HE2 0.09 0.01 -0.18 -0.04 7.38 7.26 3aafB1 PHE 964 HZ 0.09 0.02 -0.07 -0.04 7.32 7.32 3aafB1 LYS 965 H 0.43 0.35 -0.25 -0.55 8.42 8.39 3aafB1 LYS 965 HA 0.07 0.04 0.36 -0.75 4.32 4.04 3aafB1 LYS 965 HB2 0.42 0.07 0.16 -0.04 1.87 2.48 3aafB1 LYS 965 HB3 0.05 -0.05 -0.00 -0.04 1.79 1.75 3aafB1 LYS 965 HG2 0.26 -0.02 0.01 -0.04 1.46 1.68 3aafB1 LYS 965 HG3 0.38 0.22 0.13 -0.04 1.46 2.14 3aafB1 LYS 965 HD2 0.44 -0.08 -0.00 -0.04 1.69 2.00 3aafB1 LYS 965 HD3 0.19 -0.04 -0.17 -0.04 1.68 1.62 3aafB1 LYS 965 HE2 0.21 -0.06 -0.02 -0.04 2.99 3.08 3aafB1 LYS 965 HE3 0.16 0.20 0.06 -0.04 2.99 3.36 3aafB1 LEU 966 H 0.33 0.52 -0.13 -0.55 8.37 8.54 3aafB1 LEU 966 HA -0.04 0.02 0.24 -0.75 4.35 3.81 3aafB1 LEU 966 HB2 0.57 0.02 0.04 -0.04 1.64 2.23 3aafB1 LEU 966 HB3 0.30 0.03 0.08 -0.04 1.64 2.02 3aafB1 LEU 966 HG 0.04 -0.01 -0.22 -0.04 1.64 1.40 3aafB1 LEU 966 HD13 -0.00 -0.01 -0.07 -0.04 0.93 0.80 3aafB1 LEU 966 HD23 0.20 -0.01 -0.09 -0.04 0.89 0.95 3aafB1 LEU 967 H 0.06 0.74 0.01 -0.55 8.37 8.63 3aafB1 LEU 967 HA -0.01 -0.03 0.40 -0.75 4.35 3.95 3aafB1 LEU 967 HB2 0.12 0.11 0.05 -0.04 1.64 1.89 3aafB1 LEU 967 HB3 0.09 -0.04 0.02 -0.04 1.64 1.67 3aafB1 LEU 967 HG -0.17 0.14 0.08 -0.04 1.64 1.65 3aafB1 LEU 967 HD13 -0.32 -0.00 -0.03 -0.04 0.93 0.53 3aafB1 LEU 967 HD23 -0.10 -0.03 -0.10 -0.04 0.89 0.62 3aafB1 SER 968 H -0.14 0.61 -0.24 -0.55 8.46 8.14 3aafB1 SER 968 HA -0.12 0.00 0.52 -0.75 4.49 4.13 3aafB1 SER 968 HB2 -0.28 0.15 0.15 -0.04 3.95 3.92 3aafB1 SER 968 HB3 -0.21 -0.10 -0.00 -0.04 3.93 3.58 3aafB1 ALA 969 H -0.08 0.60 -0.14 -0.55 8.40 8.23 3aafB1 ALA 969 HA -0.36 -0.01 0.39 -0.75 4.34 3.60 3aafB1 ALA 969 HB3 -0.02 0.01 0.11 -0.04 1.41 1.48 3aafB1 VAL 970 H -0.08 0.58 -0.12 -0.55 8.24 8.07 3aafB1 VAL 970 HA -0.08 -0.03 0.43 -0.75 4.13 3.69 3aafB1 VAL 970 HB -0.03 0.15 0.13 -0.04 2.12 2.32 3aafB1 VAL 970 HG13 -0.02 0.01 -0.17 -0.04 0.97 0.74 3aafB1 VAL 970 HG23 -0.03 0.02 -0.05 -0.04 0.95 0.85 3aafB1 ASP 971 H -0.06 0.56 -0.13 -0.55 8.40 8.22 3aafB1 ASP 971 HA -0.02 -0.03 0.43 -0.75 4.63 4.26 3aafB1 ASP 971 HB2 -0.00 0.05 0.15 -0.04 2.71 2.88 3aafB1 ASP 971 HB3 -0.04 0.13 0.18 -0.04 2.70 2.92 3aafB1 ILE 972 H -0.18 0.70 -0.05 -0.55 8.25 8.17 3aafB1 ILE 972 HA -0.07 0.01 0.32 -0.75 4.18 3.70 3aafB1 ILE 972 HB -0.54 0.07 0.14 -0.04 1.89 1.52 3aafB1 ILE 972 HG12 -0.22 -0.06 0.02 -0.04 1.49 1.20 3aafB1 ILE 972 HG13 -0.16 0.05 0.07 -0.04 1.21 1.13 3aafB1 ILE 972 HG23 -0.34 -0.03 -0.11 -0.04 0.93 0.42 3aafB1 ILE 972 HD13 -0.50 -0.03 -0.19 -0.04 0.88 0.11 3aafB1 LEU 973 H -0.28 0.48 -0.23 -0.55 8.37 7.80 3aafB1 LEU 973 HA -0.51 0.08 0.51 -0.75 4.35 3.68 3aafB1 LEU 973 HB2 -0.26 0.18 0.13 -0.04 1.64 1.65 3aafB1 LEU 973 HB3 -0.10 -0.14 0.10 -0.04 1.64 1.46 3aafB1 LEU 973 HG -0.82 -0.04 0.01 -0.04 1.64 0.75 3aafB1 LEU 973 HD13 -1.00 0.04 -0.09 -0.04 0.93 -0.16 3aafB1 LEU 973 HD23 -0.30 -0.02 -0.23 -0.04 0.89 0.30 3aafB1 GLY 974 H -0.06 0.43 -0.45 -0.55 8.43 7.80 3aafB1 GLY 974 HA2 0.01 0.10 0.29 -0.51 4.01 3.90 3aafB1 GLY 974 HA3 0.03 0.03 0.27 -0.51 4.01 3.83 3aafB1 GLU 975 H -0.01 0.24 -0.12 -0.55 8.60 8.16 3aafB1 GLU 975 HA 0.00 0.09 0.39 -0.75 4.29 4.03 3aafB1 GLU 975 HB2 -0.01 0.13 -0.07 -0.04 2.09 2.10 3aafB1 GLU 975 HB3 -0.02 -0.05 0.16 -0.04 1.99 2.04 3aafB1 GLU 975 HG2 -0.01 0.04 0.13 -0.04 2.34 2.47 3aafB1 GLU 975 HG3 -0.01 0.07 -0.10 -0.04 2.34 2.25 3aafB1 LYS 976 H -0.01 0.12 -0.16 -0.55 8.42 7.82 3aafB1 LYS 976 HA -0.02 0.18 0.81 -0.75 4.32 4.54 3aafB1 LYS 976 HB2 -0.39 0.05 0.01 -0.04 1.87 1.50 3aafB1 LYS 976 HB3 -0.43 -0.07 0.09 -0.04 1.79 1.34 3aafB1 LYS 976 HG2 -0.02 -0.05 -0.00 -0.04 1.46 1.35 3aafB1 LYS 976 HG3 -0.03 0.25 -0.22 -0.04 1.46 1.42 3aafB1 LYS 976 HD2 -0.00 -0.05 0.00 -0.04 1.69 1.59 3aafB1 LYS 976 HD3 0.03 0.09 0.01 -0.04 1.68 1.77 3aafB1 LYS 976 HE2 -0.25 0.01 -0.00 -0.04 2.99 2.70 3aafB1 LYS 976 HE3 -0.19 -0.06 0.01 -0.04 2.99 2.70 3aafB1 PHE 977 H 0.08 0.09 0.08 -0.55 8.34 8.03 3aafB1 PHE 977 HA 0.06 0.20 0.87 -0.75 4.62 4.99 3aafB1 PHE 977 HB2 -0.04 0.02 0.06 -0.04 3.15 3.15 3aafB1 PHE 977 HB3 -0.01 -0.11 0.16 -0.04 3.06 3.06 3aafB1 PHE 977 HD2 -0.04 -0.02 0.02 -0.04 7.28 7.20 3aafB1 PHE 977 HE2 -0.02 0.02 0.02 -0.04 7.38 7.36 3aafB1 PHE 977 HZ 0.00 0.00 0.01 -0.04 7.32 7.30 3aafB1 GLY 978 H 0.20 0.12 0.20 -0.55 8.43 8.41 3aafB1 GLY 978 HA2 0.07 0.07 0.59 -0.51 4.01 4.23 3aafB1 GLY 978 HA3 0.08 0.05 0.35 -0.51 4.01 3.98 3aafB1 ILE 979 H 0.03 0.19 0.08 -0.55 8.25 8.01 3aafB1 ILE 979 HA 0.02 0.17 0.21 -0.75 4.18 3.83 3aafB1 ILE 979 HB 0.01 0.03 0.05 -0.04 1.89 1.94 3aafB1 ILE 979 HG12 0.02 0.03 -0.04 -0.04 1.49 1.46 3aafB1 ILE 979 HG13 0.03 -0.05 -0.00 -0.04 1.21 1.15 3aafB1 ILE 979 HG23 0.03 0.00 -0.11 -0.04 0.93 0.81 3aafB1 ILE 979 HD13 -0.00 0.02 -0.05 -0.04 0.88 0.81 3aafB1 GLY 980 H 0.03 0.05 -0.38 -0.55 8.43 7.59 3aafB1 GLY 980 HA2 0.03 0.06 0.31 -0.51 4.01 3.89 3aafB1 GLY 980 HA3 0.02 0.06 0.23 -0.51 4.01 3.81 3aafB1 LEU 981 H -0.01 0.29 -0.28 -0.55 8.37 7.82 3aafB1 LEU 981 HA -0.10 0.02 0.48 -0.75 4.35 4.00 3aafB1 LEU 981 HB2 -0.14 0.06 0.07 -0.04 1.64 1.59 3aafB1 LEU 981 HB3 -0.33 0.07 -0.09 -0.04 1.64 1.25 3aafB1 LEU 981 HG -0.19 -0.09 -0.11 -0.04 1.64 1.20 3aafB1 LEU 981 HD13 -0.43 -0.01 -0.04 -0.04 0.93 0.41 3aafB1 LEU 981 HD23 -0.49 0.01 -0.26 -0.04 0.89 0.11 3aafB1 PRO 982 HA -0.09 0.08 0.49 -0.51 4.44 4.41 3aafB1 PRO 982 HB2 -0.05 0.08 -0.01 -0.04 2.28 2.26 3aafB1 PRO 982 HB3 -0.09 -0.00 -0.11 -0.04 2.02 1.78 3aafB1 PRO 982 HG2 -0.03 0.02 -0.04 -0.04 2.03 1.93 3aafB1 PRO 982 HG3 -0.10 0.11 -0.12 -0.04 2.03 1.87 3aafB1 PRO 982 HD2 -0.01 0.03 -0.07 -0.04 3.68 3.59 3aafB1 PRO 982 HD3 -0.04 0.10 0.01 -0.04 3.65 3.69 3aafB1 ILE 983 H -0.04 0.43 -0.39 -0.55 8.25 7.71 3aafB1 ILE 983 HA -0.28 0.04 0.39 -0.75 4.18 3.58 3aafB1 ILE 983 HB 0.02 0.06 0.10 -0.04 1.89 2.02 3aafB1 ILE 983 HG12 0.09 -0.04 -0.09 -0.04 1.49 1.41 3aafB1 ILE 983 HG13 0.01 0.10 -0.05 -0.04 1.21 1.23 3aafB1 ILE 983 HG23 0.06 0.00 -0.08 -0.04 0.93 0.87 3aafB1 ILE 983 HD13 0.15 -0.01 -0.26 -0.04 0.88 0.72 3aafB1 LEU 984 H -0.02 0.61 0.03 -0.55 8.37 8.44 3aafB1 LEU 984 HA -0.02 -0.01 0.44 -0.75 4.35 4.00 3aafB1 LEU 984 HB2 -0.01 0.12 0.15 -0.04 1.64 1.87 3aafB1 LEU 984 HB3 0.03 -0.06 -0.02 -0.04 1.64 1.55 3aafB1 LEU 984 HG -0.01 0.18 0.07 -0.04 1.64 1.85 3aafB1 LEU 984 HD13 -0.03 -0.03 -0.07 -0.04 0.93 0.76 3aafB1 LEU 984 HD23 0.01 -0.03 0.01 -0.04 0.89 0.84 3aafB1 PHE 985 H 0.11 0.59 -0.24 -0.55 8.34 8.25 3aafB1 PHE 985 HA 0.19 0.05 0.42 -0.75 4.62 4.53 3aafB1 PHE 985 HB2 -0.07 -0.02 0.06 -0.04 3.15 3.08 3aafB1 PHE 985 HB3 -0.12 0.17 0.19 -0.04 3.06 3.27 3aafB1 PHE 985 HD2 0.01 0.02 -0.07 -0.04 7.28 7.20 3aafB1 PHE 985 HE2 0.03 0.16 -0.07 -0.04 7.38 7.46 3aafB1 PHE 985 HZ -0.12 -0.13 -0.14 -0.04 7.32 6.88 3aafB1 LEU 986 H -0.09 0.59 -0.04 -0.55 8.37 8.29 3aafB1 LEU 986 HA -0.46 0.08 0.53 -0.75 4.35 3.74 3aafB1 LEU 986 HB2 -0.66 0.09 0.11 -0.04 1.64 1.14 3aafB1 LEU 986 HB3 -0.61 -0.10 0.01 -0.04 1.64 0.90 3aafB1 LEU 986 HG -0.12 0.15 0.01 -0.04 1.64 1.64 3aafB1 LEU 986 HD13 -0.91 -0.03 -0.23 -0.04 0.93 -0.28 3aafB1 LEU 986 HD23 -0.12 0.04 -0.05 -0.04 0.89 0.72 3aafB1 ARG 987 H -0.23 0.54 -0.26 -0.55 8.46 7.95 3aafB1 ARG 987 HA -0.13 0.09 0.34 -0.75 4.34 3.89 3aafB1 ARG 987 HB2 -0.07 -0.01 0.05 -0.04 1.90 1.83 3aafB1 ARG 987 HB3 -0.02 -0.04 0.09 -0.04 1.80 1.78 3aafB1 ARG 987 HG2 0.03 0.15 -0.22 -0.04 1.67 1.59 3aafB1 ARG 987 HG3 -0.12 0.09 -0.06 -0.04 1.67 1.55 3aafB1 ARG 987 HD2 0.41 -0.04 -0.34 -0.04 3.22 3.21 3aafB1 ARG 987 HD3 0.12 -0.15 -0.05 -0.04 3.22 3.10 3aafB1 GLY 988 H -0.49 0.23 -0.51 -0.55 8.43 7.12 3aafB1 GLY 988 HA2 -1.54 0.07 0.27 -0.51 4.01 2.29 3aafB1 GLY 988 HA3 -0.53 0.06 0.39 -0.51 4.01 3.41 3aafB1 SER 989 H -0.06 0.51 0.04 -0.55 8.46 8.40 3aafB1 SER 989 HA 0.02 0.06 0.37 -0.75 4.49 4.18 3aafB1 SER 989 HB2 0.01 0.03 0.09 -0.04 3.95 4.04 3aafB1 SER 989 HB3 0.07 0.01 0.02 -0.04 3.93 3.99 3aafB1 ASN 990 H 0.06 0.12 0.15 -0.55 8.53 8.31 3aafB1 ASN 990 HA 0.10 0.28 0.80 -0.75 4.76 5.19 3aafB1 ASN 990 HB2 0.04 -0.05 0.10 -0.04 2.88 2.93 3aafB1 ASN 990 HB3 0.04 -0.01 0.16 -0.04 2.79 2.94 3aafB1 ASN 990 HD21 0.05 0.04 0.00 -0.04 7.03 7.08 3aafB1 ASN 990 HD22 0.04 -0.06 0.03 -0.04 7.74 7.71 3aafB1 SER 991 H 0.05 -0.02 -0.31 -0.55 8.46 7.63 3aafB1 SER 991 HA 0.02 0.03 0.36 -0.75 4.49 4.14 3aafB1 SER 991 HB2 0.02 0.04 0.08 -0.04 3.95 4.04 3aafB1 SER 991 HB3 0.02 0.04 0.00 -0.04 3.93 3.95 3aafB1 GLN 992 H 0.01 0.10 0.17 -0.55 8.47 8.20 3aafB1 GLN 992 HA 0.00 0.22 0.48 -0.75 4.36 4.31 3aafB1 GLN 992 HB2 0.00 0.04 0.08 -0.04 2.15 2.22 3aafB1 GLN 992 HB3 0.00 0.03 0.12 -0.04 2.02 2.14 3aafB1 GLN 992 HG2 -0.00 -0.11 0.05 -0.04 2.40 2.31 3aafB1 GLN 992 HG3 -0.00 0.03 -0.25 -0.04 2.39 2.13 3aafB1 GLN 992 HE21 -0.00 0.02 -0.02 -0.04 6.97 6.93 3aafB1 GLN 992 HE22 -0.00 -0.03 -0.03 -0.04 7.69 7.59 3aafB1 ARG 993 H -0.02 -0.04 -0.30 -0.55 8.46 7.55 3aafB1 ARG 993 HA -0.04 0.09 0.35 -0.75 4.34 3.98 3aafB1 ARG 993 HB2 -0.07 -0.03 -0.06 -0.04 1.90 1.70 3aafB1 ARG 993 HB3 -0.13 0.00 -0.02 -0.04 1.80 1.61 3aafB1 ARG 993 HG2 -0.02 0.05 -0.01 -0.04 1.67 1.65 3aafB1 ARG 993 HG3 -0.02 -0.08 0.01 -0.04 1.67 1.54 3aafB1 ARG 993 HD2 -0.01 0.02 -0.02 -0.04 3.22 3.17 3aafB1 ARG 993 HD3 -0.02 -0.02 -0.04 -0.04 3.22 3.10 3aafB1 LEU 994 H -0.02 0.24 -0.49 -0.55 8.37 7.55 3aafB1 LEU 994 HA -0.11 0.06 0.69 -0.75 4.35 4.23 3aafB1 LEU 994 HB2 -0.01 -0.13 -0.09 -0.04 1.64 1.36 3aafB1 LEU 994 HB3 0.05 0.14 -0.04 -0.04 1.64 1.75 3aafB1 LEU 994 HG 0.14 0.18 -0.25 -0.04 1.64 1.66 3aafB1 LEU 994 HD13 -0.05 -0.02 -0.04 -0.04 0.93 0.78 3aafB1 LEU 994 HD23 0.29 0.01 -0.16 -0.04 0.89 0.99 3aafB1 ALA 995 H 0.13 0.11 0.12 -0.55 8.40 8.21 3aafB1 ALA 995 HA 0.03 0.13 0.45 -0.75 4.34 4.20 3aafB1 ALA 995 HB3 0.10 0.00 0.09 -0.04 1.41 1.57 3aafB1 ASP 996 H -0.03 0.16 0.17 -0.55 8.40 8.15 3aafB1 ASP 996 HA -0.07 0.16 0.33 -0.75 4.63 4.29 3aafB1 ASP 996 HB2 -0.05 -0.04 0.14 -0.04 2.71 2.72 3aafB1 ASP 996 HB3 -0.06 0.04 -0.04 -0.04 2.70 2.60 3aafB1 GLN 997 H -0.15 0.08 -0.15 -0.55 8.47 7.70 3aafB1 GLN 997 HA -0.13 0.09 0.36 -0.75 4.36 3.92 3aafB1 GLN 997 HB2 -0.27 0.06 0.02 -0.04 2.15 1.91 3aafB1 GLN 997 HB3 -0.19 0.00 0.08 -0.04 2.02 1.87 3aafB1 GLN 997 HG2 -0.45 -0.15 -0.08 -0.04 2.40 1.68 3aafB1 GLN 997 HG3 -1.30 0.08 -0.16 -0.04 2.39 0.97 3aafB1 GLN 997 HE21 -0.15 0.02 -0.01 -0.04 6.97 6.78 3aafB1 GLN 997 HE22 -0.35 0.03 -0.05 -0.04 7.69 7.28 3aafB1 TYR 998 H -0.13 0.31 -0.49 -0.55 8.29 7.43 3aafB1 TYR 998 HA 0.08 0.08 0.48 -0.75 4.56 4.44 3aafB1 TYR 998 HB2 0.02 0.18 0.01 -0.04 3.06 3.23 3aafB1 TYR 998 HB3 0.11 -0.03 0.02 -0.04 2.98 3.04 3aafB1 TYR 998 HD2 -0.05 0.01 -0.00 -0.04 7.15 7.06 3aafB1 TYR 998 HE2 -0.00 0.08 0.01 -0.04 6.85 6.90 3aafB1 ARG 999 H -0.15 0.38 -0.18 -0.55 8.46 7.97 3aafB1 ARG 999 HA -1.32 0.06 0.44 -0.75 4.34 2.76 3aafB1 ARG 999 HB2 -0.29 0.11 0.07 -0.04 1.90 1.75 3aafB1 ARG 999 HB3 -0.63 -0.00 0.08 -0.04 1.80 1.20 3aafB1 ARG 999 HG2 -1.23 0.00 -0.04 -0.04 1.67 0.36 3aafB1 ARG 999 HG3 -0.30 -0.01 -0.01 -0.04 1.67 1.31 3aafB1 ARG 999 HD2 -0.13 -0.07 -0.01 -0.04 3.22 2.96 3aafB1 ARG 999 HD3 -0.18 -0.01 -0.02 -0.04 3.22 2.96 3aafB1 ARG 1000 H -0.03 0.18 -0.65 -0.55 8.46 7.41 3aafB1 ARG 1000 HA -0.00 0.10 0.58 -0.75 4.34 4.26 3aafB1 ARG 1000 HB2 0.00 0.19 0.07 -0.04 1.90 2.13 3aafB1 ARG 1000 HB3 -0.00 -0.07 0.05 -0.04 1.80 1.73 3aafB1 ARG 1000 HG2 -0.03 -0.01 -0.04 -0.04 1.67 1.54 3aafB1 ARG 1000 HG3 -0.06 0.04 -0.04 -0.04 1.67 1.57 3aafB1 ARG 1000 HD2 -0.04 -0.06 -0.02 -0.04 3.22 3.06 3aafB1 ARG 1000 HD3 -0.05 -0.00 0.04 -0.04 3.22 3.17 3aafB1 HIS 1001 H 0.27 0.33 -0.20 -0.55 8.41 8.25 3aafB1 HIS 1001 HA 0.13 0.03 0.42 -0.75 4.63 4.46 3aafB1 HIS 1001 HB2 0.28 0.05 0.16 -0.04 3.26 3.71 3aafB1 HIS 1001 HB3 0.56 0.00 0.08 -0.04 3.20 3.79 3aafB1 HIS 1001 HD2 0.13 0.05 0.03 -0.04 6.97 7.13 3aafB1 HIS 1001 HE1 0.14 0.05 -0.01 -0.04 7.75 7.89 3aafB1 SER 1002 H -0.20 0.11 0.18 -0.55 8.46 8.00 3aafB1 SER 1002 HA 0.10 0.17 0.31 -0.75 4.49 4.32 3aafB1 SER 1002 HB2 0.07 0.02 0.10 -0.04 3.95 4.11 3aafB1 SER 1002 HB3 -0.00 0.01 0.15 -0.04 3.93 4.05 3aafB1 LEU 1003 H 0.78 -0.01 -0.34 -0.55 8.37 8.26 3aafB1 LEU 1003 HA 0.13 0.16 0.55 -0.75 4.35 4.44 3aafB1 LEU 1003 HB2 0.39 -0.02 -0.03 -0.04 1.64 1.94 3aafB1 LEU 1003 HB3 0.17 -0.03 0.02 -0.04 1.64 1.76 3aafB1 LEU 1003 HG 0.35 -0.04 -0.07 -0.04 1.64 1.84 3aafB1 LEU 1003 HD13 0.08 0.01 -0.05 -0.04 0.93 0.94 3aafB1 LEU 1003 HD23 0.25 0.01 -0.04 -0.04 0.89 1.07 3aafB1 PHE 1004 H 0.17 0.39 -0.37 -0.55 8.34 7.98 3aafB1 PHE 1004 HA -1.31 0.01 0.36 -0.75 4.62 2.92 3aafB1 PHE 1004 HB2 -0.14 0.03 0.11 -0.04 3.15 3.10 3aafB1 PHE 1004 HB3 -0.07 0.23 0.08 -0.04 3.06 3.25 3aafB1 PHE 1004 HD2 -0.19 -0.01 -0.00 -0.04 7.28 7.04 3aafB1 PHE 1004 HE2 -0.02 -0.03 -0.05 -0.04 7.38 7.24 3aafB1 PHE 1004 HZ -0.02 0.13 -0.26 -0.04 7.32 7.12 3aafB1 GLY 1005 H -0.87 0.44 0.39 -0.55 8.43 7.85 3aafB1 GLY 1005 HA2 -0.54 -0.04 0.13 -0.51 4.01 3.05 3aafB1 GLY 1005 HA3 -0.58 0.09 0.41 -0.51 4.01 3.43 3aafB1 THR 1006 H -0.26 0.46 -0.17 -0.55 8.28 7.77 3aafB1 THR 1006 HA -0.05 0.13 0.61 -0.75 4.39 4.33 3aafB1 THR 1006 HB 0.04 -0.10 0.17 -0.04 4.32 4.39 3aafB1 THR 1006 HG23 0.01 0.03 -0.09 -0.04 1.22 1.12 3aafB1 GLY 1007 H -0.15 0.67 -0.17 -0.55 8.43 8.24 3aafB1 GLY 1007 HA2 0.29 0.11 0.80 -0.51 4.01 4.70 3aafB1 GLY 1007 HA3 0.04 -0.06 0.24 -0.51 4.01 3.72 3aafB1 LYS 1008 H -0.01 0.32 -0.26 -0.55 8.42 7.91 3aafB1 LYS 1008 HA 0.04 0.09 0.41 -0.75 4.32 4.11 3aafB1 LYS 1008 HB2 -0.03 0.00 0.03 -0.04 1.87 1.83 3aafB1 LYS 1008 HB3 -0.02 -0.05 0.02 -0.04 1.79 1.70 3aafB1 LYS 1008 HG2 -0.09 0.12 -0.00 -0.04 1.46 1.44 3aafB1 LYS 1008 HG3 -0.13 0.19 0.01 -0.04 1.46 1.48 3aafB1 LYS 1008 HD2 -0.09 0.05 0.06 -0.04 1.69 1.66 3aafB1 LYS 1008 HD3 -0.06 -0.10 0.02 -0.04 1.68 1.50 3aafB1 LYS 1008 HE2 -0.12 0.10 0.06 -0.04 2.99 2.99 3aafB1 LYS 1008 HE3 -0.23 -0.03 0.01 -0.04 2.99 2.69 3aafB1 ASP 1009 H 0.04 0.09 -0.35 -0.55 8.40 7.63 3aafB1 ASP 1009 HA -0.05 0.05 0.33 -0.75 4.63 4.21 3aafB1 ASP 1009 HB2 -0.07 -0.01 -0.01 -0.04 2.71 2.58 3aafB1 ASP 1009 HB3 -0.14 -0.03 -0.04 -0.04 2.70 2.45 3aafB1 GLN 1010 H 0.08 0.29 -0.37 -0.55 8.47 7.92 3aafB1 GLN 1010 HA -0.33 0.10 0.84 -0.75 4.36 4.22 3aafB1 GLN 1010 HB2 -0.63 0.05 0.02 -0.04 2.15 1.55 3aafB1 GLN 1010 HB3 -0.83 -0.03 -0.07 -0.04 2.02 1.04 3aafB1 GLN 1010 HG2 -2.96 -0.02 -0.06 -0.04 2.40 -0.68 3aafB1 GLN 1010 HG3 -1.85 -0.05 0.00 -0.04 2.39 0.46 3aafB1 GLN 1010 HE21 -0.47 0.03 -0.10 -0.04 6.97 6.39 3aafB1 GLN 1010 HE22 -0.99 -0.03 -0.07 -0.04 7.69 6.56 3aafB1 THR 1011 H -0.03 0.05 0.15 -0.55 8.28 7.90 3aafB1 THR 1011 HA 0.12 0.25 0.42 -0.75 4.39 4.43 3aafB1 THR 1011 HB 0.10 -0.05 0.16 -0.04 4.32 4.49 3aafB1 THR 1011 HG23 0.02 0.06 0.07 -0.04 1.22 1.33 3aafB1 GLU 1012 H 0.16 0.22 0.17 -0.55 8.60 8.61 3aafB1 GLU 1012 HA 0.34 0.15 0.42 -0.75 4.29 4.44 3aafB1 GLU 1012 HB2 0.11 0.10 0.12 -0.04 2.09 2.38 3aafB1 GLU 1012 HB3 0.11 -0.02 0.07 -0.04 1.99 2.11 3aafB1 GLU 1012 HG2 0.12 -0.04 -0.12 -0.04 2.34 2.25 3aafB1 GLU 1012 HG3 0.11 0.02 0.00 -0.04 2.34 2.44 3aafB1 SER 1013 H 0.14 0.10 -0.13 -0.55 8.46 8.02 3aafB1 SER 1013 HA 0.09 0.09 0.42 -0.75 4.49 4.34 3aafB1 SER 1013 HB2 0.07 0.04 0.08 -0.04 3.95 4.10 3aafB1 SER 1013 HB3 0.10 -0.02 0.04 -0.04 3.93 4.01 3aafB1 TRP 1014 H 0.26 0.07 -0.31 -0.55 7.97 7.44 3aafB1 TRP 1014 HA -0.08 0.07 0.41 -0.75 4.62 4.27 3aafB1 TRP 1014 HB2 -0.14 -0.04 0.11 -0.04 3.23 3.12 3aafB1 TRP 1014 HB3 -0.30 0.15 0.07 -0.04 3.23 3.11 3aafB1 TRP 1014 HD1 -0.15 0.01 0.01 -0.04 7.22 7.05 3aafB1 TRP 1014 HE1 -0.15 0.04 -0.03 -0.04 10.20 10.01 3aafB1 TRP 1014 HE3 -1.38 0.07 -0.38 -0.04 7.59 5.87 3aafB1 TRP 1014 HZ2 -0.20 0.02 -0.04 -0.04 7.44 7.18 3aafB1 TRP 1014 HZ3 -2.10 0.03 -0.09 -0.04 7.13 4.93 3aafB1 TRP 1014 HH2 -1.28 -0.02 -0.05 -0.04 7.19 5.80 3aafB1 TRP 1015 H 0.45 0.54 -0.19 -0.55 7.97 8.23 3aafB1 TRP 1015 HA 0.30 0.01 0.31 -0.75 4.62 4.49 3aafB1 TRP 1015 HB2 0.17 0.09 0.09 -0.04 3.23 3.54 3aafB1 TRP 1015 HB3 0.18 -0.05 -0.03 -0.04 3.23 3.29 3aafB1 TRP 1015 HD1 0.15 0.09 -0.32 -0.04 7.22 7.10 3aafB1 TRP 1015 HE1 0.02 0.53 0.06 -0.04 10.20 10.77 3aafB1 TRP 1015 HE3 0.46 -0.07 -0.02 -0.04 7.59 7.91 3aafB1 TRP 1015 HZ2 0.01 0.01 0.05 -0.04 7.44 7.47 3aafB1 TRP 1015 HZ3 0.45 0.08 -0.02 -0.04 7.13 7.60 3aafB1 TRP 1015 HH2 0.17 0.02 0.07 -0.04 7.19 7.40 3aafB1 LYS 1016 H 0.21 0.48 -0.29 -0.55 8.42 8.27 3aafB1 LYS 1016 HA 0.08 -0.01 0.43 -0.75 4.32 4.07 3aafB1 LYS 1016 HB2 0.05 0.13 0.15 -0.04 1.87 2.15 3aafB1 LYS 1016 HB3 0.03 -0.04 -0.03 -0.04 1.79 1.71 3aafB1 LYS 1016 HG2 0.14 0.19 0.04 -0.04 1.46 1.78 3aafB1 LYS 1016 HG3 0.07 -0.04 -0.05 -0.04 1.46 1.40 3aafB1 LYS 1016 HD2 0.04 -0.00 -0.04 -0.04 1.69 1.65 3aafB1 LYS 1016 HD3 0.07 -0.03 -0.09 -0.04 1.68 1.58 3aafB1 LYS 1016 HE2 0.05 -0.11 -0.08 -0.04 2.99 2.81 3aafB1 LYS 1016 HE3 0.07 0.03 -0.06 -0.04 2.99 2.98 3aafB1 ALA 1017 H -0.09 0.59 -0.05 -0.55 8.40 8.31 3aafB1 ALA 1017 HA -0.13 0.00 0.43 -0.75 4.34 3.89 3aafB1 ALA 1017 HB3 -0.27 0.03 0.11 -0.04 1.41 1.24 3aafB1 PHE 1018 H -0.41 0.67 -0.17 -0.55 8.34 7.88 3aafB1 PHE 1018 HA -0.62 -0.00 0.40 -0.75 4.62 3.64 3aafB1 PHE 1018 HB2 -1.83 0.05 0.04 -0.04 3.15 1.37 3aafB1 PHE 1018 HB3 -0.40 0.13 0.10 -0.04 3.06 2.84 3aafB1 PHE 1018 HD2 -0.23 0.02 -0.05 -0.04 7.28 6.98 3aafB1 PHE 1018 HE2 -0.04 0.04 -0.27 -0.04 7.38 7.07 3aafB1 PHE 1018 HZ 0.06 0.02 -0.06 -0.04 7.32 7.30 3aafB1 SER 1019 H -0.03 0.60 -0.14 -0.55 8.46 8.34 3aafB1 SER 1019 HA -0.25 -0.02 0.38 -0.75 4.49 3.84 3aafB1 SER 1019 HB2 -0.04 -0.09 0.02 -0.04 3.95 3.80 3aafB1 SER 1019 HB3 0.05 0.08 0.09 -0.04 3.93 4.11 3aafB1 ARG 1020 H -0.12 0.52 -0.24 -0.55 8.46 8.07 3aafB1 ARG 1020 HA -0.08 -0.01 0.44 -0.75 4.34 3.94 3aafB1 ARG 1020 HB2 -0.11 0.18 0.18 -0.04 1.90 2.11 3aafB1 ARG 1020 HB3 -0.07 -0.04 0.03 -0.04 1.80 1.68 3aafB1 ARG 1020 HG2 -0.05 -0.06 0.02 -0.04 1.67 1.54 3aafB1 ARG 1020 HG3 -0.05 0.18 0.03 -0.04 1.67 1.79 3aafB1 ARG 1020 HD2 -0.04 -0.01 -0.00 -0.04 3.22 3.13 3aafB1 ARG 1020 HD3 -0.03 -0.04 -0.04 -0.04 3.22 3.08 3aafB1 GLN 1021 H -0.21 0.48 -0.10 -0.55 8.47 8.09 3aafB1 GLN 1021 HA -0.11 0.03 0.53 -0.75 4.36 4.06 3aafB1 GLN 1021 HB2 -0.27 0.14 0.18 -0.04 2.15 2.17 3aafB1 GLN 1021 HB3 -0.20 -0.04 -0.03 -0.04 2.02 1.71 3aafB1 GLN 1021 HG2 -0.12 -0.00 0.04 -0.04 2.40 2.27 3aafB1 GLN 1021 HG3 -0.17 0.01 0.01 -0.04 2.39 2.19 3aafB1 GLN 1021 HE21 -0.01 -0.06 -0.00 -0.04 6.97 6.85 3aafB1 GLN 1021 HE22 -0.07 0.03 -0.03 -0.04 7.69 7.58 3aafB1 LEU 1022 H -0.36 0.53 -0.14 -0.55 8.37 7.85 3aafB1 LEU 1022 HA -0.14 0.02 0.38 -0.75 4.35 3.86 3aafB1 LEU 1022 HB2 -0.33 0.12 0.08 -0.04 1.64 1.48 3aafB1 LEU 1022 HB3 -0.22 -0.10 -0.03 -0.04 1.64 1.25 3aafB1 LEU 1022 HG -1.16 0.20 -0.02 -0.04 1.64 0.62 3aafB1 LEU 1022 HD13 -0.60 -0.02 -0.08 -0.04 0.93 0.19 3aafB1 LEU 1022 HD23 -0.65 -0.02 -0.06 -0.04 0.89 0.12 3aafB1 ILE 1023 H -0.11 0.48 -0.27 -0.55 8.25 7.79 3aafB1 ILE 1023 HA -0.04 0.17 0.67 -0.75 4.18 4.23 3aafB1 ILE 1023 HB -0.06 0.14 0.19 -0.04 1.89 2.12 3aafB1 ILE 1023 HG12 -0.04 -0.08 -0.27 -0.04 1.49 1.05 3aafB1 ILE 1023 HG13 -0.07 0.15 -0.03 -0.04 1.21 1.22 3aafB1 ILE 1023 HG23 -0.04 -0.00 -0.07 -0.04 0.93 0.78 3aafB1 ILE 1023 HD13 -0.04 -0.04 -0.12 -0.04 0.88 0.65 3aafB1 THR 1024 H -0.06 0.55 0.05 -0.55 8.28 8.27 3aafB1 THR 1024 HA -0.03 0.01 0.48 -0.75 4.39 4.09 3aafB1 THR 1024 HB -0.04 0.09 0.23 -0.04 4.32 4.55 3aafB1 THR 1024 HG23 -0.02 -0.02 -0.01 -0.04 1.22 1.13 3aafB1 GLU 1025 H -0.00 0.59 -0.15 -0.55 8.60 8.49 3aafB1 GLU 1025 HA 0.01 0.08 0.49 -0.75 4.29 4.11 3aafB1 GLU 1025 HB2 0.24 -0.03 0.05 -0.04 2.09 2.31 3aafB1 GLU 1025 HB3 0.26 -0.04 0.11 -0.04 1.99 2.28 3aafB1 GLU 1025 HG2 0.01 0.16 0.05 -0.04 2.34 2.52 3aafB1 GLU 1025 HG3 0.07 -0.06 -0.02 -0.04 2.34 2.29 3aafB1 GLY 1026 H -0.03 0.42 -0.54 -0.55 8.43 7.73 3aafB1 GLY 1026 HA2 -0.08 0.12 0.33 -0.51 4.01 3.87 3aafB1 GLY 1026 HA3 -0.16 0.02 0.37 -0.51 4.01 3.73 3aafB1 PHE 1027 H 0.11 0.57 0.08 -0.55 8.34 8.54 3aafB1 PHE 1027 HA -0.06 -0.01 0.77 -0.75 4.62 4.57 3aafB1 PHE 1027 HB2 -0.20 0.06 0.07 -0.04 3.15 3.03 3aafB1 PHE 1027 HB3 -0.19 -0.07 0.02 -0.04 3.06 2.79 3aafB1 PHE 1027 HD2 -0.17 -0.02 -0.08 -0.04 7.28 6.97 3aafB1 PHE 1027 HE2 -0.11 0.01 -0.04 -0.04 7.38 7.20 3aafB1 PHE 1027 HZ -0.04 -0.01 -0.02 -0.04 7.32 7.21 3aafB1 LEU 1028 H 0.02 0.36 0.08 -0.55 8.37 8.29 3aafB1 LEU 1028 HA 0.00 0.27 0.89 -0.75 4.35 4.75 3aafB1 LEU 1028 HB2 -0.04 -0.04 -0.18 -0.04 1.64 1.34 3aafB1 LEU 1028 HB3 -0.03 0.01 -0.04 -0.04 1.64 1.53 3aafB1 LEU 1028 HG -0.04 -0.08 -0.40 -0.04 1.64 1.09 3aafB1 LEU 1028 HD13 -0.08 -0.01 -0.13 -0.04 0.93 0.67 3aafB1 LEU 1028 HD23 -0.01 0.02 -0.16 -0.04 0.89 0.69 3aafB1 VAL 1029 H -0.02 0.62 0.29 -0.55 8.24 8.58 3aafB1 VAL 1029 HA -0.03 0.19 0.75 -0.75 4.13 4.29 3aafB1 VAL 1029 HB -0.03 0.06 -0.39 -0.04 2.12 1.72 3aafB1 VAL 1029 HG13 -0.03 0.02 0.05 -0.04 0.97 0.96 3aafB1 VAL 1029 HG23 -0.02 -0.03 -0.21 -0.04 0.95 0.65 3aafB1 GLU 1030 H -0.02 0.19 0.17 -0.55 8.60 8.40 3aafB1 GLU 1030 HA -0.01 0.35 1.08 -0.75 4.29 4.95 3aafB1 GLU 1030 HB2 -0.01 -0.01 0.12 -0.04 2.09 2.14 3aafB1 GLU 1030 HB3 -0.01 0.02 -0.00 -0.04 1.99 1.97 3aafB1 GLU 1030 HG2 -0.00 0.02 -0.08 -0.04 2.34 2.23 3aafB1 GLU 1030 HG3 -0.02 -0.05 -0.13 -0.04 2.34 2.10 3aafB1 VAL 1031 H -0.02 0.55 0.30 -0.55 8.24 8.51 3aafB1 VAL 1031 HA -0.03 0.12 0.75 -0.75 4.13 4.21 3aafB1 VAL 1031 HB -0.05 0.06 0.08 -0.04 2.12 2.16 3aafB1 VAL 1031 HG13 -0.03 -0.02 -0.28 -0.04 0.97 0.60 3aafB1 VAL 1031 HG23 -0.06 0.01 -0.14 -0.04 0.95 0.72 3aafB1 SER 1032 H -0.03 0.10 0.14 -0.55 8.46 8.13 3aafB1 SER 1032 HA -0.02 0.23 0.70 -0.75 4.49 4.64 3aafB1 SER 1032 HB2 -0.03 -0.03 0.13 -0.04 3.95 3.99 3aafB1 SER 1032 HB3 -0.04 -0.05 0.07 -0.04 3.93 3.87 3aafB1 ARG 1033 H -0.05 0.58 0.22 -0.55 8.46 8.65 3aafB1 ARG 1033 HA -0.23 0.08 0.47 -0.75 4.34 3.90 3aafB1 ARG 1033 HB2 -0.29 0.11 -0.29 -0.04 1.90 1.39 3aafB1 ARG 1033 HB3 -0.55 -0.03 -0.17 -0.04 1.80 1.00 3aafB1 ARG 1033 HG2 -1.90 -0.03 -0.02 -0.04 1.67 -0.32 3aafB1 ARG 1033 HG3 -0.51 -0.05 0.12 -0.04 1.67 1.19 3aafB1 ARG 1033 HD2 -0.29 0.02 -0.03 -0.04 3.22 2.88 3aafB1 ARG 1033 HD3 -0.49 0.05 -0.03 -0.04 3.22 2.71 3aafB1 TYR 1034 H -0.29 0.18 0.07 -0.55 8.29 7.70 3aafB1 TYR 1034 HA -0.01 0.04 0.41 -0.75 4.56 4.24 3aafB1 TYR 1034 HB2 0.01 0.05 0.14 -0.04 3.06 3.21 3aafB1 TYR 1034 HB3 -0.00 -0.01 -0.00 -0.04 2.98 2.92 3aafB1 TYR 1034 HD2 -0.03 -0.00 -0.09 -0.04 7.15 6.99 3aafB1 TYR 1034 HE2 -0.10 0.07 -0.04 -0.04 6.85 6.74 3aafB1 ASN 1035 H 0.14 0.67 0.37 -0.55 8.53 9.17 3aafB1 ASN 1035 HA 0.05 0.16 0.54 -0.75 4.76 4.76 3aafB1 ASN 1035 HB2 0.10 -0.09 0.22 -0.04 2.88 3.06 3aafB1 ASN 1035 HB3 0.11 0.19 -0.11 -0.04 2.79 2.94 3aafB1 ASN 1035 HD21 0.12 0.02 -0.02 -0.04 7.03 7.12 3aafB1 ASN 1035 HD22 0.11 0.08 -0.09 -0.04 7.74 7.80 3aafB1 LYS 1036 H -0.03 0.17 0.15 -0.55 8.42 8.16 3aafB1 LYS 1036 HA -0.08 0.12 0.35 -0.75 4.32 3.96 3aafB1 LYS 1036 HB2 -0.32 -0.03 0.11 -0.04 1.87 1.59 3aafB1 LYS 1036 HB3 -0.29 0.05 0.08 -0.04 1.79 1.58 3aafB1 LYS 1036 HG2 -0.09 0.04 0.04 -0.04 1.46 1.40 3aafB1 LYS 1036 HG3 -0.07 -0.04 0.06 -0.04 1.46 1.36 3aafB1 LYS 1036 HD2 -0.07 0.02 0.02 -0.04 1.69 1.62 3aafB1 LYS 1036 HD3 -0.10 -0.01 0.04 -0.04 1.68 1.57 3aafB1 LYS 1036 HE2 -0.22 0.00 0.01 -0.04 2.99 2.74 3aafB1 LYS 1036 HE3 -0.11 0.01 0.02 -0.04 2.99 2.87 3aafB1 PHE 1037 H 0.14 -0.05 -0.37 -0.55 8.34 7.50 3aafB1 PHE 1037 HA 0.02 0.20 0.78 -0.75 4.62 4.87 3aafB1 PHE 1037 HB2 0.03 -0.03 0.05 -0.04 3.15 3.16 3aafB1 PHE 1037 HB3 0.03 0.00 0.01 -0.04 3.06 3.06 3aafB1 PHE 1037 HD2 0.02 -0.00 0.01 -0.04 7.28 7.27 3aafB1 PHE 1037 HE2 0.01 0.01 -0.01 -0.04 7.38 7.35 3aafB1 PHE 1037 HZ 0.01 0.01 -0.01 -0.04 7.32 7.28 3aafB1 MET 1038 H 0.16 0.17 -0.01 -0.55 8.47 8.24 3aafB1 MET 1038 HA 0.14 0.08 0.26 -0.75 4.52 4.24 3aafB1 MET 1038 HB2 0.26 0.34 0.19 -0.04 2.15 2.89 3aafB1 MET 1038 HB3 0.24 0.04 0.02 -0.04 2.03 2.30 3aafB1 MET 1038 HG2 0.20 -0.15 0.06 -0.04 2.63 2.70 3aafB1 MET 1038 HG3 0.15 0.04 0.01 -0.04 2.56 2.72 3aafB1 MET 1038 HE3 0.01 -0.01 -0.02 -0.04 2.10 2.04 3aafB1 LYS 1039 H 0.09 0.20 0.24 -0.55 8.42 8.40 3aafB1 LYS 1039 HA 0.01 0.20 0.63 -0.75 4.32 4.40 3aafB1 LYS 1039 HB2 0.01 0.01 -0.10 -0.04 1.87 1.75 3aafB1 LYS 1039 HB3 0.02 0.06 -0.13 -0.04 1.79 1.70 3aafB1 LYS 1039 HG2 0.05 0.01 -0.02 -0.04 1.46 1.46 3aafB1 LYS 1039 HG3 0.04 -0.09 -0.19 -0.04 1.46 1.18 3aafB1 LYS 1039 HD2 0.01 -0.01 -0.12 -0.04 1.69 1.53 3aafB1 LYS 1039 HD3 0.02 0.05 -0.10 -0.04 1.68 1.60 3aafB1 LYS 1039 HE2 0.03 0.04 -0.04 -0.04 2.99 2.98 3aafB1 LYS 1039 HE3 0.03 -0.12 -0.06 -0.04 2.99 2.80 3aafB1 ILE 1040 H -0.02 0.64 0.24 -0.55 8.25 8.56 3aafB1 ILE 1040 HA 0.05 0.05 0.40 -0.75 4.18 3.94 3aafB1 ILE 1040 HB 0.00 0.11 -0.23 -0.04 1.89 1.73 3aafB1 ILE 1040 HG12 -0.12 0.06 -0.13 -0.04 1.49 1.26 3aafB1 ILE 1040 HG13 -0.07 0.05 -0.05 -0.04 1.21 1.09 3aafB1 ILE 1040 HG23 0.04 -0.02 -0.51 -0.04 0.93 0.40 3aafB1 ILE 1040 HD13 -0.04 -0.00 -0.37 -0.04 0.88 0.42 3aafB1 CYS 1041 H 0.03 0.60 0.26 -0.55 8.50 8.85 3aafB1 CYS 1041 HA -0.01 0.28 1.00 -0.75 4.58 5.11 3aafB1 CYS 1041 HB2 0.01 -0.18 -0.01 -0.04 2.97 2.75 3aafB1 CYS 1041 HB3 0.01 0.01 0.01 -0.04 2.97 2.97 3aafB1 ALA 1042 H -0.01 0.68 0.32 -0.55 8.40 8.84 3aafB1 ALA 1042 HA -0.01 0.15 0.91 -0.75 4.34 4.64 3aafB1 ALA 1042 HB3 -0.02 0.04 -0.06 -0.04 1.41 1.33 3aafB1 LEU 1043 H 0.01 0.15 0.12 -0.55 8.37 8.09 3aafB1 LEU 1043 HA 0.03 0.18 0.82 -0.75 4.35 4.62 3aafB1 LEU 1043 HB2 0.03 -0.01 0.08 -0.04 1.64 1.71 3aafB1 LEU 1043 HB3 0.07 0.01 0.01 -0.04 1.64 1.69 3aafB1 LEU 1043 HG 0.02 -0.07 0.01 -0.04 1.64 1.56 3aafB1 LEU 1043 HD13 0.06 0.02 -0.03 -0.04 0.93 0.93 3aafB1 LEU 1043 HD23 0.06 0.02 0.00 -0.04 0.89 0.94 3aafB1 THR 1044 H 0.02 0.40 0.05 -0.55 8.28 8.19 3aafB1 THR 1044 HA -0.01 0.18 0.63 -0.75 4.39 4.44 3aafB1 THR 1044 HB -0.04 -0.08 0.13 -0.04 4.32 4.29 3aafB1 THR 1044 HG23 -0.04 0.02 -0.34 -0.04 1.22 0.83 3aafB1 LYS 1045 H -0.02 0.21 0.12 -0.55 8.42 8.18 3aafB1 LYS 1045 HA 0.01 0.11 0.45 -0.75 4.32 4.14 3aafB1 LYS 1045 HB2 -0.02 -0.01 0.13 -0.04 1.87 1.92 3aafB1 LYS 1045 HB3 -0.00 0.04 -0.01 -0.04 1.79 1.78 3aafB1 LYS 1045 HG2 -0.00 0.03 0.04 -0.04 1.46 1.49 3aafB1 LYS 1045 HG3 -0.01 0.02 0.08 -0.04 1.46 1.50 3aafB1 LYS 1045 HD2 -0.01 0.01 0.01 -0.04 1.69 1.66 3aafB1 LYS 1045 HD3 -0.01 0.00 0.01 -0.04 1.68 1.65 3aafB1 LYS 1045 HE2 -0.01 0.01 0.01 -0.04 2.99 2.95 3aafB1 LYS 1045 HE3 -0.01 0.01 0.01 -0.04 2.99 2.96 3aafB1 LYS 1046 H -0.05 0.15 -0.08 -0.55 8.42 7.89 3aafB1 LYS 1046 HA 0.00 0.07 0.52 -0.75 4.32 4.15 3aafB1 LYS 1046 HB2 -0.14 -0.01 0.13 -0.04 1.87 1.81 3aafB1 LYS 1046 HB3 -0.23 0.22 0.15 -0.04 1.79 1.89 3aafB1 LYS 1046 HG2 -0.66 -0.04 -0.24 -0.04 1.46 0.48 3aafB1 LYS 1046 HG3 -0.17 -0.05 0.03 -0.04 1.46 1.23 3aafB1 LYS 1046 HD2 -0.26 -0.05 0.03 -0.04 1.69 1.37 3aafB1 LYS 1046 HD3 -0.52 0.18 -0.04 -0.04 1.68 1.25 3aafB1 LYS 1046 HE2 -1.69 -0.06 -0.08 -0.04 2.99 1.12 3aafB1 LYS 1046 HE3 -0.31 -0.08 -0.01 -0.04 2.99 2.55 3aafB1 GLY 1047 H 0.01 0.09 -0.21 -0.55 8.43 7.78 3aafB1 GLY 1047 HA2 0.39 0.01 0.50 -0.51 4.01 4.41 3aafB1 GLY 1047 HA3 0.16 0.22 0.44 -0.51 4.01 4.33 3aafB1 ARG 1048 H 0.10 0.56 -0.14 -0.55 8.46 8.43 3aafB1 ARG 1048 HA 0.16 0.02 0.44 -0.75 4.34 4.21 3aafB1 ARG 1048 HB2 0.06 0.07 0.12 -0.04 1.90 2.11 3aafB1 ARG 1048 HB3 0.07 -0.02 0.00 -0.04 1.80 1.81 3aafB1 ARG 1048 HG2 0.07 -0.03 -0.01 -0.04 1.67 1.66 3aafB1 ARG 1048 HG3 0.06 0.12 -0.09 -0.04 1.67 1.72 3aafB1 ARG 1048 HD2 0.02 -0.03 -0.07 -0.04 3.22 3.10 3aafB1 ARG 1048 HD3 0.03 -0.00 -0.04 -0.04 3.22 3.17 3aafB1 ASN 1049 H 0.13 0.55 -0.16 -0.55 8.53 8.51 3aafB1 ASN 1049 HA 0.11 0.03 0.46 -0.75 4.76 4.61 3aafB1 ASN 1049 HB2 0.13 0.10 0.19 -0.04 2.88 3.26 3aafB1 ASN 1049 HB3 0.11 -0.03 0.01 -0.04 2.79 2.83 3aafB1 ASN 1049 HD21 0.02 -0.05 -0.05 -0.04 7.03 6.90 3aafB1 ASN 1049 HD22 0.04 -0.02 -0.02 -0.04 7.74 7.70 3aafB1 TRP 1050 H 0.42 0.50 -0.13 -0.55 7.97 8.22 3aafB1 TRP 1050 HA 0.16 0.03 0.43 -0.75 4.62 4.48 3aafB1 TRP 1050 HB2 0.34 0.06 0.13 -0.04 3.23 3.72 3aafB1 TRP 1050 HB3 0.28 0.08 0.17 -0.04 3.23 3.71 3aafB1 TRP 1050 HD1 0.26 -0.00 0.03 -0.04 7.22 7.47 3aafB1 TRP 1050 HE1 0.08 0.46 -0.07 -0.04 10.20 10.63 3aafB1 TRP 1050 HE3 0.15 0.09 -0.31 -0.04 7.59 7.48 3aafB1 TRP 1050 HZ2 0.10 -0.01 -0.22 -0.04 7.44 7.27 3aafB1 TRP 1050 HZ3 0.24 0.02 -0.19 -0.04 7.13 7.16 3aafB1 TRP 1050 HH2 0.28 0.08 -0.05 -0.04 7.19 7.46 3aafB1 LEU 1051 H 0.51 0.61 -0.10 -0.55 8.37 8.85 3aafB1 LEU 1051 HA 0.36 -0.01 0.37 -0.75 4.35 4.31 3aafB1 LEU 1051 HB2 0.38 0.04 0.08 -0.04 1.64 2.09 3aafB1 LEU 1051 HB3 0.24 0.08 0.09 -0.04 1.64 2.01 3aafB1 LEU 1051 HG 0.16 0.01 -0.19 -0.04 1.64 1.59 3aafB1 LEU 1051 HD13 0.17 -0.03 -0.05 -0.04 0.93 0.99 3aafB1 LEU 1051 HD23 0.09 -0.00 -0.10 -0.04 0.89 0.83 3aafB1 HIS 1052 H 0.25 0.58 -0.21 -0.55 8.41 8.49 3aafB1 HIS 1052 HA 0.06 0.01 0.43 -0.75 4.63 4.38 3aafB1 HIS 1052 HB2 0.07 0.08 0.14 -0.04 3.26 3.51 3aafB1 HIS 1052 HB3 0.05 0.09 0.14 -0.04 3.20 3.43 3aafB1 HIS 1052 HD2 0.02 0.00 -0.14 -0.04 6.97 6.81 3aafB1 HIS 1052 HE1 0.03 -0.02 -0.01 -0.04 7.75 7.70 3aafB1 LYS 1053 H 0.06 0.43 -0.24 -0.55 8.42 8.11 3aafB1 LYS 1053 HA -0.07 0.03 0.54 -0.75 4.32 4.07 3aafB1 LYS 1053 HB2 -0.16 0.12 0.20 -0.04 1.87 1.99 3aafB1 LYS 1053 HB3 -0.14 -0.03 0.01 -0.04 1.79 1.59 3aafB1 LYS 1053 HG2 0.04 -0.05 0.02 -0.04 1.46 1.43 3aafB1 LYS 1053 HG3 0.08 0.14 0.08 -0.04 1.46 1.71 3aafB1 LYS 1053 HD2 -0.02 -0.02 0.01 -0.04 1.69 1.61 3aafB1 LYS 1053 HD3 0.03 -0.05 -0.00 -0.04 1.68 1.62 3aafB1 LYS 1053 HE2 0.08 0.03 -0.10 -0.04 2.99 2.96 3aafB1 LYS 1053 HE3 -0.02 0.02 0.01 -0.04 2.99 2.96 3aafB1 ALA 1054 H -0.31 0.65 0.03 -0.55 8.40 8.22 3aafB1 ALA 1054 HA -0.36 0.26 0.43 -0.75 4.34 3.92 3aafB1 ALA 1054 HB3 -0.54 -0.03 0.06 -0.04 1.41 0.86 3aafB1 ASN 1055 H -0.01 0.47 -0.44 -0.55 8.53 8.01 3aafB1 ASN 1055 HA 0.12 0.00 0.49 -0.75 4.76 4.62 3aafB1 ASN 1055 HB2 -0.03 0.17 0.11 -0.04 2.88 3.09 3aafB1 ASN 1055 HB3 0.01 -0.07 0.07 -0.04 2.79 2.76 3aafB1 ASN 1055 HD21 0.11 -0.09 -0.06 -0.04 7.03 6.95 3aafB1 ASN 1055 HD22 0.08 -0.00 -0.06 -0.04 7.74 7.71 3aafB1 THR 1056 H -0.11 0.46 -0.36 -0.55 8.28 7.72 3aafB1 THR 1056 HA -0.07 0.20 1.08 -0.75 4.39 4.85 3aafB1 THR 1056 HB -0.06 -0.08 0.09 -0.04 4.32 4.23 3aafB1 THR 1056 HG23 -0.10 0.01 -0.10 -0.04 1.22 0.98 3aafB1 GLU 1057 H -0.14 0.52 0.16 -0.55 8.60 8.60 3aafB1 GLU 1057 HA -0.12 0.02 0.31 -0.75 4.29 3.76 3aafB1 GLU 1057 HB2 -0.08 -0.08 0.12 -0.04 2.09 2.02 3aafB1 GLU 1057 HB3 -0.07 0.11 0.03 -0.04 1.99 2.02 3aafB1 GLU 1057 HG2 -0.09 -0.02 -0.08 -0.04 2.34 2.12 3aafB1 GLU 1057 HG3 -0.11 0.09 -0.21 -0.04 2.34 2.07 3aafB1 SER 1058 H -0.13 0.07 0.09 -0.55 8.46 7.95 3aafB1 SER 1058 HA -0.20 0.04 0.39 -0.75 4.49 3.96 3aafB1 SER 1058 HB2 -0.08 -0.02 0.07 -0.04 3.95 3.88 3aafB1 SER 1058 HB3 -0.07 -0.01 -0.05 -0.04 3.93 3.77 3aafB1 GLN 1059 H -0.19 0.16 0.20 -0.55 8.47 8.09 3aafB1 GLN 1059 HA -0.11 0.16 0.89 -0.75 4.36 4.55 3aafB1 GLN 1059 HB2 -1.00 -0.07 0.03 -0.04 2.15 1.07 3aafB1 GLN 1059 HB3 -0.37 0.06 0.07 -0.04 2.02 1.73 3aafB1 GLN 1059 HG2 -0.54 0.14 -0.14 -0.04 2.40 1.82 3aafB1 GLN 1059 HG3 -1.04 0.05 0.02 -0.04 2.39 1.37 3aafB1 GLN 1059 HE21 -0.13 -0.09 -0.12 -0.04 6.97 6.59 3aafB1 GLN 1059 HE22 -0.21 0.45 -0.34 -0.04 7.69 7.55 3aafB1 SER 1060 H 0.09 0.17 0.12 -0.55 8.46 8.30 3aafB1 SER 1060 HA 0.17 0.03 0.78 -0.75 4.49 4.71 3aafB1 SER 1060 HB2 0.07 -0.07 0.05 -0.04 3.95 3.96 3aafB1 SER 1060 HB3 0.04 0.06 0.06 -0.04 3.93 4.06 3aafB1 LEU 1061 H 0.20 -0.01 0.03 -0.55 8.37 8.04 3aafB1 LEU 1061 HA 0.17 0.18 0.34 -0.75 4.35 4.29 3aafB1 LEU 1061 HB2 -0.02 0.10 -0.15 -0.04 1.64 1.53 3aafB1 LEU 1061 HB3 -0.01 -0.12 -0.02 -0.04 1.64 1.45 3aafB1 LEU 1061 HG -0.51 0.08 0.04 -0.04 1.64 1.21 3aafB1 LEU 1061 HD13 -1.98 -0.00 -0.06 -0.04 0.93 -1.15 3aafB1 LEU 1061 HD23 -0.26 0.02 -0.24 -0.04 0.89 0.36 3aafB1 ILE 1062 H 0.14 0.21 0.02 -0.55 8.25 8.07 3aafB1 ILE 1062 HA 0.17 0.24 0.68 -0.75 4.18 4.51 3aafB1 ILE 1062 HB 0.10 0.03 0.06 -0.04 1.89 2.04 3aafB1 ILE 1062 HG12 -0.01 0.02 -0.21 -0.04 1.49 1.26 3aafB1 ILE 1062 HG13 0.05 -0.23 -0.14 -0.04 1.21 0.85 3aafB1 ILE 1062 HG23 0.10 0.00 -0.21 -0.04 0.93 0.78 3aafB1 ILE 1062 HD13 0.03 0.03 -0.06 -0.04 0.88 0.84 3aafB1 LEU 1063 H 0.37 0.52 0.40 -0.55 8.37 9.10 3aafB1 LEU 1063 HA 0.14 0.20 0.97 -0.75 4.35 4.91 3aafB1 LEU 1063 HB2 0.40 0.01 0.10 -0.04 1.64 2.11 3aafB1 LEU 1063 HB3 0.08 -0.00 0.02 -0.04 1.64 1.70 3aafB1 LEU 1063 HG 0.23 0.01 -0.31 -0.04 1.64 1.53 3aafB1 LEU 1063 HD13 -0.27 -0.01 -0.06 -0.04 0.93 0.55 3aafB1 LEU 1063 HD23 0.00 0.05 -0.08 -0.04 0.89 0.82 3aafB1 GLN 1064 H 0.09 0.17 0.06 -0.55 8.47 8.25 3aafB1 GLN 1064 HA 0.07 0.06 0.16 -0.75 4.36 3.90 3aafB1 GLN 1064 HB2 0.06 0.03 0.07 -0.04 2.15 2.26 3aafB1 GLN 1064 HB3 0.07 -0.05 -0.00 -0.04 2.02 1.99 3aafB1 GLN 1064 HG2 0.11 0.14 0.11 -0.04 2.40 2.72 3aafB1 GLN 1064 HG3 0.07 -0.02 0.01 -0.04 2.39 2.41 3aafB1 GLN 1064 HE21 0.35 -0.09 -0.06 -0.04 6.97 7.12 3aafB1 GLN 1064 HE22 0.20 0.13 0.00 -0.04 7.69 7.98