============================================================================= 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 42.441 15.879 49.927 -99.200 -91.000 TRP6 2 1.020 43.063 14.365 51.639 -99.200 -91.000 PHE 4 1.000 41.924 18.097 46.063 -99.200 -91.000 PHE 9 1.000 47.151 31.460 50.298 -99.200 -91.000 PHE 22 1.000 51.360 36.501 31.499 -99.200 -91.000 PHE 30 1.000 54.535 32.756 41.759 -99.200 -91.000 TYR 43 0.840 55.406 38.348 38.328 -99.200 -91.000 HIS 46 0.900 54.415 36.229 46.211 -99.200 -91.000 PHE 49 1.000 60.309 30.977 41.372 -99.200 -91.000 TRP 59 1.040 47.365 17.090 41.366 -99.200 -91.000 TRP6 59 1.020 46.997 19.104 42.550 -99.200 -91.000 TRP 60 1.040 50.589 22.564 40.584 -99.200 -91.000 TRP6 60 1.020 49.422 23.490 42.430 -99.200 -91.000 PHE 63 1.000 43.483 22.515 42.825 -99.200 -91.000 PHE 72 1.000 35.928 27.940 44.591 -99.200 -91.000 TYR 79 0.840 45.487 40.672 26.628 -99.200 -91.000 PHE 82 1.000 45.690 33.569 16.341 -99.200 -91.000 TRP 95 1.040 38.129 29.497 49.156 -99.200 -91.000 TRP6 95 1.020 40.476 29.211 49.014 -99.200 -91.000 HIS 97 0.900 39.265 40.333 51.500 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3aafA1 SER 956 HA 0.17 0.03 0.34 -0.75 4.49 4.27 3aafA1 SER 956 HB2 0.08 0.00 0.03 -0.04 3.95 4.01 3aafA1 SER 956 HB3 0.07 -0.07 -0.16 -0.04 3.93 3.73 3aafA1 TRP 957 H 0.29 0.40 0.29 -0.55 7.97 8.39 3aafA1 TRP 957 HA -0.10 0.17 0.82 -0.75 4.62 4.75 3aafA1 TRP 957 HB2 -0.10 0.10 -0.13 -0.04 3.23 3.06 3aafA1 TRP 957 HB3 -0.31 -0.05 0.02 -0.04 3.23 2.85 3aafA1 TRP 957 HD1 -2.19 -0.10 -0.41 -0.04 7.22 4.48 3aafA1 TRP 957 HE1 -0.38 -0.01 -0.01 -0.04 10.20 9.76 3aafA1 TRP 957 HE3 -0.08 0.13 0.07 -0.04 7.59 7.67 3aafA1 TRP 957 HZ2 -0.13 -0.01 0.03 -0.04 7.44 7.29 3aafA1 TRP 957 HZ3 -0.06 0.01 0.03 -0.04 7.13 7.08 3aafA1 TRP 957 HH2 -0.07 -0.00 0.02 -0.04 7.19 7.10 3aafA1 ASP 958 H -1.26 0.23 0.14 -0.55 8.40 6.96 3aafA1 ASP 958 HA -0.10 0.09 0.67 -0.75 4.63 4.54 3aafA1 ASP 958 HB2 -0.30 0.07 0.06 -0.04 2.71 2.50 3aafA1 ASP 958 HB3 -0.57 0.07 0.21 -0.04 2.70 2.37 3aafA1 PHE 959 H 0.27 0.76 0.28 -0.55 8.34 9.11 3aafA1 PHE 959 HA 0.24 0.19 0.79 -0.75 4.62 5.09 3aafA1 PHE 959 HB2 0.28 0.15 0.12 -0.04 3.15 3.66 3aafA1 PHE 959 HB3 0.17 -0.11 0.18 -0.04 3.06 3.26 3aafA1 PHE 959 HD2 0.19 0.02 0.03 -0.04 7.28 7.48 3aafA1 PHE 959 HE2 0.24 0.02 -0.03 -0.04 7.38 7.57 3aafA1 PHE 959 HZ 0.07 0.03 -0.06 -0.04 7.32 7.32 3aafA1 GLY 960 H 0.17 0.03 -0.27 -0.55 8.43 7.81 3aafA1 GLY 960 HA2 0.48 0.04 0.28 -0.51 4.01 4.29 3aafA1 GLY 960 HA3 0.35 0.29 0.34 -0.51 4.01 4.48 3aafA1 PRO 961 HA 0.28 0.12 0.52 -0.51 4.44 4.85 3aafA1 PRO 961 HB2 0.17 0.02 0.01 -0.04 2.28 2.44 3aafA1 PRO 961 HB3 0.14 0.08 0.07 -0.04 2.02 2.27 3aafA1 PRO 961 HG2 0.08 0.09 0.04 -0.04 2.03 2.20 3aafA1 PRO 961 HG3 0.08 0.07 0.04 -0.04 2.03 2.17 3aafA1 PRO 961 HD2 0.15 0.11 -0.09 -0.04 3.68 3.81 3aafA1 PRO 961 HD3 0.11 0.06 0.06 -0.04 3.65 3.84 3aafA1 GLN 962 H 0.30 0.18 -0.24 -0.55 8.47 8.17 3aafA1 GLN 962 HA 0.50 0.09 0.48 -0.75 4.36 4.68 3aafA1 GLN 962 HB2 0.11 0.09 0.11 -0.04 2.15 2.42 3aafA1 GLN 962 HB3 0.01 -0.03 -0.02 -0.04 2.02 1.93 3aafA1 GLN 962 HG2 -0.27 0.00 -0.01 -0.04 2.40 2.08 3aafA1 GLN 962 HG3 -0.06 0.04 -0.02 -0.04 2.39 2.31 3aafA1 GLN 962 HE21 0.06 0.03 -0.02 -0.04 6.97 7.00 3aafA1 GLN 962 HE22 -0.08 0.04 -0.05 -0.04 7.69 7.56 3aafA1 ALA 963 H 0.47 0.65 -0.01 -0.55 8.40 8.97 3aafA1 ALA 963 HA 0.37 -0.03 0.48 -0.75 4.34 4.40 3aafA1 ALA 963 HB3 -0.21 0.02 0.01 -0.04 1.41 1.19 3aafA1 PHE 964 H 0.64 0.64 -0.20 -0.55 8.34 8.87 3aafA1 PHE 964 HA 0.58 0.01 0.41 -0.75 4.62 4.87 3aafA1 PHE 964 HB2 0.38 0.02 0.10 -0.04 3.15 3.61 3aafA1 PHE 964 HB3 0.29 0.13 0.14 -0.04 3.06 3.58 3aafA1 PHE 964 HD2 0.17 -0.01 -0.11 -0.04 7.28 7.29 3aafA1 PHE 964 HE2 0.10 0.01 -0.16 -0.04 7.38 7.29 3aafA1 PHE 964 HZ 0.10 0.01 -0.06 -0.04 7.32 7.33 3aafA1 LYS 965 H 0.43 0.39 -0.20 -0.55 8.42 8.49 3aafA1 LYS 965 HA 0.05 0.04 0.37 -0.75 4.32 4.02 3aafA1 LYS 965 HB2 0.42 0.09 0.16 -0.04 1.87 2.50 3aafA1 LYS 965 HB3 0.06 -0.06 -0.03 -0.04 1.79 1.72 3aafA1 LYS 965 HG2 0.23 -0.01 0.00 -0.04 1.46 1.64 3aafA1 LYS 965 HG3 0.38 0.10 0.07 -0.04 1.46 1.97 3aafA1 LYS 965 HD2 0.44 -0.07 -0.03 -0.04 1.69 2.00 3aafA1 LYS 965 HD3 0.24 -0.03 -0.19 -0.04 1.68 1.66 3aafA1 LYS 965 HE2 0.19 -0.01 -0.02 -0.04 2.99 3.10 3aafA1 LYS 965 HE3 0.24 -0.03 -0.03 -0.04 2.99 3.13 3aafA1 LEU 966 H 0.33 0.54 -0.11 -0.55 8.37 8.57 3aafA1 LEU 966 HA -0.07 0.04 0.33 -0.75 4.35 3.89 3aafA1 LEU 966 HB2 0.46 0.02 0.04 -0.04 1.64 2.13 3aafA1 LEU 966 HB3 0.29 0.03 0.08 -0.04 1.64 2.01 3aafA1 LEU 966 HG 0.02 -0.01 -0.23 -0.04 1.64 1.38 3aafA1 LEU 966 HD13 -0.02 -0.02 -0.06 -0.04 0.93 0.79 3aafA1 LEU 966 HD23 0.15 -0.01 -0.08 -0.04 0.89 0.90 3aafA1 LEU 967 H 0.08 0.72 -0.02 -0.55 8.37 8.61 3aafA1 LEU 967 HA 0.00 -0.02 0.40 -0.75 4.35 3.98 3aafA1 LEU 967 HB2 0.16 0.12 0.07 -0.04 1.64 1.95 3aafA1 LEU 967 HB3 0.11 -0.04 0.02 -0.04 1.64 1.69 3aafA1 LEU 967 HG -0.10 0.13 0.08 -0.04 1.64 1.71 3aafA1 LEU 967 HD13 -0.10 -0.01 -0.01 -0.04 0.93 0.77 3aafA1 LEU 967 HD23 -0.07 -0.03 -0.11 -0.04 0.89 0.64 3aafA1 SER 968 H -0.12 0.59 -0.24 -0.55 8.46 8.15 3aafA1 SER 968 HA -0.12 -0.00 0.45 -0.75 4.49 4.07 3aafA1 SER 968 HB2 -0.30 0.15 0.18 -0.04 3.95 3.93 3aafA1 SER 968 HB3 -0.21 -0.10 0.00 -0.04 3.93 3.58 3aafA1 ALA 969 H -0.08 0.54 -0.22 -0.55 8.40 8.09 3aafA1 ALA 969 HA -0.34 -0.02 0.33 -0.75 4.34 3.56 3aafA1 ALA 969 HB3 -0.04 0.03 0.13 -0.04 1.41 1.48 3aafA1 VAL 970 H -0.08 0.61 -0.07 -0.55 8.24 8.15 3aafA1 VAL 970 HA -0.07 -0.03 0.49 -0.75 4.13 3.77 3aafA1 VAL 970 HB -0.03 0.14 0.12 -0.04 2.12 2.31 3aafA1 VAL 970 HG13 -0.01 0.01 -0.16 -0.04 0.97 0.77 3aafA1 VAL 970 HG23 -0.03 0.02 -0.04 -0.04 0.95 0.86 3aafA1 ASP 971 H -0.06 0.52 -0.20 -0.55 8.40 8.11 3aafA1 ASP 971 HA -0.02 -0.01 0.42 -0.75 4.63 4.27 3aafA1 ASP 971 HB2 0.01 -0.03 0.10 -0.04 2.71 2.75 3aafA1 ASP 971 HB3 -0.03 0.15 0.17 -0.04 2.70 2.95 3aafA1 ILE 972 H -0.17 0.63 -0.04 -0.55 8.25 8.12 3aafA1 ILE 972 HA -0.07 0.02 0.38 -0.75 4.18 3.76 3aafA1 ILE 972 HB -0.53 0.07 0.15 -0.04 1.89 1.55 3aafA1 ILE 972 HG12 -0.22 -0.05 0.03 -0.04 1.49 1.21 3aafA1 ILE 972 HG13 -0.16 0.09 0.07 -0.04 1.21 1.16 3aafA1 ILE 972 HG23 -0.39 -0.03 -0.11 -0.04 0.93 0.37 3aafA1 ILE 972 HD13 -0.48 -0.04 -0.17 -0.04 0.88 0.15 3aafA1 LEU 973 H -0.25 0.48 -0.23 -0.55 8.37 7.82 3aafA1 LEU 973 HA -0.27 0.10 0.59 -0.75 4.35 4.02 3aafA1 LEU 973 HB2 -0.15 0.08 0.10 -0.04 1.64 1.63 3aafA1 LEU 973 HB3 -0.00 -0.10 0.14 -0.04 1.64 1.63 3aafA1 LEU 973 HG -0.76 0.04 -0.06 -0.04 1.64 0.82 3aafA1 LEU 973 HD13 -0.34 -0.02 -0.22 -0.04 0.93 0.31 3aafA1 LEU 973 HD23 -1.15 -0.00 -0.03 -0.04 0.89 -0.33 3aafA1 GLY 974 H -0.04 0.42 -0.58 -0.55 8.43 7.68 3aafA1 GLY 974 HA2 0.01 0.11 0.30 -0.51 4.01 3.91 3aafA1 GLY 974 HA3 0.02 0.03 0.29 -0.51 4.01 3.84 3aafA1 GLU 975 H -0.01 0.37 -0.08 -0.55 8.60 8.33 3aafA1 GLU 975 HA 0.00 0.11 0.37 -0.75 4.29 4.02 3aafA1 GLU 975 HB2 -0.01 0.15 -0.07 -0.04 2.09 2.12 3aafA1 GLU 975 HB3 -0.01 -0.05 0.15 -0.04 1.99 2.03 3aafA1 GLU 975 HG2 -0.01 -0.01 0.08 -0.04 2.34 2.37 3aafA1 GLU 975 HG3 -0.01 0.03 -0.15 -0.04 2.34 2.18 3aafA1 LYS 976 H -0.03 0.19 -0.29 -0.55 8.42 7.74 3aafA1 LYS 976 HA -0.08 0.15 0.60 -0.75 4.32 4.24 3aafA1 LYS 976 HB2 -0.35 0.15 0.08 -0.04 1.87 1.71 3aafA1 LYS 976 HB3 -0.67 -0.09 0.10 -0.04 1.79 1.08 3aafA1 LYS 976 HG2 -0.05 0.25 -0.13 -0.04 1.46 1.49 3aafA1 LYS 976 HG3 -0.07 -0.02 0.02 -0.04 1.46 1.35 3aafA1 LYS 976 HD2 0.05 -0.01 0.04 -0.04 1.69 1.73 3aafA1 LYS 976 HD3 0.01 -0.01 0.00 -0.04 1.68 1.64 3aafA1 LYS 976 HE2 -0.08 -0.01 0.02 -0.04 2.99 2.89 3aafA1 LYS 976 HE3 -0.27 -0.02 0.05 -0.04 2.99 2.70 3aafA1 PHE 977 H 0.06 0.13 -0.09 -0.55 8.34 7.89 3aafA1 PHE 977 HA 0.04 0.19 0.90 -0.75 4.62 4.99 3aafA1 PHE 977 HB2 -0.04 0.05 0.05 -0.04 3.15 3.17 3aafA1 PHE 977 HB3 -0.01 -0.17 0.16 -0.04 3.06 3.00 3aafA1 PHE 977 HD2 -0.05 -0.03 0.01 -0.04 7.28 7.17 3aafA1 PHE 977 HE2 -0.04 0.03 0.02 -0.04 7.38 7.35 3aafA1 PHE 977 HZ -0.00 0.01 0.02 -0.04 7.32 7.31 3aafA1 GLY 978 H 0.19 0.11 0.20 -0.55 8.43 8.38 3aafA1 GLY 978 HA2 0.06 0.10 0.64 -0.51 4.01 4.31 3aafA1 GLY 978 HA3 0.08 0.03 0.40 -0.51 4.01 4.01 3aafA1 ILE 979 H 0.03 0.18 0.10 -0.55 8.25 8.01 3aafA1 ILE 979 HA 0.01 0.20 0.34 -0.75 4.18 3.97 3aafA1 ILE 979 HB 0.01 0.03 0.05 -0.04 1.89 1.94 3aafA1 ILE 979 HG12 0.02 0.03 -0.03 -0.04 1.49 1.47 3aafA1 ILE 979 HG13 0.02 -0.06 0.02 -0.04 1.21 1.15 3aafA1 ILE 979 HG23 0.02 0.00 -0.12 -0.04 0.93 0.79 3aafA1 ILE 979 HD13 -0.01 0.02 -0.05 -0.04 0.88 0.80 3aafA1 GLY 980 H 0.02 0.05 -0.32 -0.55 8.43 7.64 3aafA1 GLY 980 HA2 0.01 0.06 0.27 -0.51 4.01 3.84 3aafA1 GLY 980 HA3 -0.00 0.06 0.23 -0.51 4.01 3.80 3aafA1 LEU 981 H -0.06 0.18 -0.22 -0.55 8.37 7.72 3aafA1 LEU 981 HA -0.15 0.01 0.42 -0.75 4.35 3.88 3aafA1 LEU 981 HB2 -0.37 0.02 0.07 -0.04 1.64 1.32 3aafA1 LEU 981 HB3 -0.45 0.08 -0.06 -0.04 1.64 1.16 3aafA1 LEU 981 HG -0.27 -0.10 -0.09 -0.04 1.64 1.14 3aafA1 LEU 981 HD13 -0.89 0.00 -0.03 -0.04 0.93 -0.03 3aafA1 LEU 981 HD23 -0.43 0.01 -0.23 -0.04 0.89 0.20 3aafA1 PRO 982 HA -0.11 0.07 0.42 -0.51 4.44 4.31 3aafA1 PRO 982 HB2 -0.06 0.09 -0.01 -0.04 2.28 2.26 3aafA1 PRO 982 HB3 -0.09 0.00 -0.10 -0.04 2.02 1.79 3aafA1 PRO 982 HG2 -0.03 0.05 -0.02 -0.04 2.03 1.99 3aafA1 PRO 982 HG3 -0.09 0.09 -0.09 -0.04 2.03 1.90 3aafA1 PRO 982 HD2 -0.02 -0.01 -0.18 -0.04 3.68 3.43 3aafA1 PRO 982 HD3 -0.04 0.08 0.03 -0.04 3.65 3.68 3aafA1 ILE 983 H -0.06 0.43 -0.41 -0.55 8.25 7.65 3aafA1 ILE 983 HA -0.32 0.04 0.39 -0.75 4.18 3.53 3aafA1 ILE 983 HB -0.01 0.08 0.09 -0.04 1.89 2.01 3aafA1 ILE 983 HG12 -0.00 -0.04 -0.08 -0.04 1.49 1.33 3aafA1 ILE 983 HG13 -0.03 0.09 -0.06 -0.04 1.21 1.17 3aafA1 ILE 983 HG23 0.01 -0.01 -0.12 -0.04 0.93 0.77 3aafA1 ILE 983 HD13 0.14 -0.01 -0.22 -0.04 0.88 0.75 3aafA1 LEU 984 H -0.04 0.60 0.05 -0.55 8.37 8.44 3aafA1 LEU 984 HA -0.03 -0.01 0.47 -0.75 4.35 4.03 3aafA1 LEU 984 HB2 -0.03 0.13 0.18 -0.04 1.64 1.88 3aafA1 LEU 984 HB3 0.01 -0.06 -0.02 -0.04 1.64 1.53 3aafA1 LEU 984 HG -0.02 0.13 0.05 -0.04 1.64 1.76 3aafA1 LEU 984 HD13 -0.05 -0.03 -0.09 -0.04 0.93 0.72 3aafA1 LEU 984 HD23 0.00 -0.03 0.02 -0.04 0.89 0.84 3aafA1 PHE 985 H 0.09 0.64 -0.17 -0.55 8.34 8.35 3aafA1 PHE 985 HA 0.17 0.04 0.43 -0.75 4.62 4.51 3aafA1 PHE 985 HB2 -0.10 -0.03 0.03 -0.04 3.15 3.01 3aafA1 PHE 985 HB3 -0.14 0.20 0.15 -0.04 3.06 3.22 3aafA1 PHE 985 HD2 0.00 0.02 -0.08 -0.04 7.28 7.18 3aafA1 PHE 985 HE2 0.04 0.14 -0.07 -0.04 7.38 7.45 3aafA1 PHE 985 HZ -0.16 -0.12 -0.13 -0.04 7.32 6.86 3aafA1 LEU 986 H -0.10 0.50 -0.09 -0.55 8.37 8.13 3aafA1 LEU 986 HA -0.43 0.11 0.43 -0.75 4.35 3.71 3aafA1 LEU 986 HB2 -0.63 0.08 0.12 -0.04 1.64 1.17 3aafA1 LEU 986 HB3 -0.52 -0.11 0.01 -0.04 1.64 0.97 3aafA1 LEU 986 HG -0.12 0.16 0.03 -0.04 1.64 1.66 3aafA1 LEU 986 HD13 -0.95 -0.03 -0.20 -0.04 0.93 -0.30 3aafA1 LEU 986 HD23 -0.09 0.05 -0.05 -0.04 0.89 0.75 3aafA1 ARG 987 H -0.22 0.55 -0.26 -0.55 8.46 7.98 3aafA1 ARG 987 HA -0.12 0.07 0.39 -0.75 4.34 3.92 3aafA1 ARG 987 HB2 -0.06 -0.02 0.05 -0.04 1.90 1.82 3aafA1 ARG 987 HB3 -0.02 -0.03 0.10 -0.04 1.80 1.81 3aafA1 ARG 987 HG2 0.08 0.13 -0.25 -0.04 1.67 1.58 3aafA1 ARG 987 HG3 -0.13 0.17 -0.03 -0.04 1.67 1.63 3aafA1 ARG 987 HD2 0.42 -0.05 -0.27 -0.04 3.22 3.28 3aafA1 ARG 987 HD3 0.11 -0.13 -0.05 -0.04 3.22 3.11 3aafA1 GLY 988 H -0.52 0.26 -0.44 -0.55 8.43 7.19 3aafA1 GLY 988 HA2 -1.78 0.06 0.27 -0.51 4.01 2.05 3aafA1 GLY 988 HA3 -0.58 0.07 0.41 -0.51 4.01 3.40 3aafA1 SER 989 H -0.07 0.51 0.05 -0.55 8.46 8.41 3aafA1 SER 989 HA 0.02 0.05 0.35 -0.75 4.49 4.15 3aafA1 SER 989 HB2 0.01 0.03 0.10 -0.04 3.95 4.04 3aafA1 SER 989 HB3 0.07 0.02 -0.01 -0.04 3.93 3.98 3aafA1 ASN 990 H 0.06 0.11 0.15 -0.55 8.53 8.30 3aafA1 ASN 990 HA 0.11 0.27 0.79 -0.75 4.76 5.17 3aafA1 ASN 990 HB2 0.04 -0.05 0.11 -0.04 2.88 2.94 3aafA1 ASN 990 HB3 0.04 -0.02 0.16 -0.04 2.79 2.93 3aafA1 ASN 990 HD21 0.05 0.04 0.01 -0.04 7.03 7.09 3aafA1 ASN 990 HD22 0.04 -0.06 0.03 -0.04 7.74 7.71 3aafA1 SER 991 H 0.06 -0.01 -0.37 -0.55 8.46 7.59 3aafA1 SER 991 HA 0.02 0.03 0.29 -0.75 4.49 4.07 3aafA1 SER 991 HB2 0.01 0.04 0.07 -0.04 3.95 4.02 3aafA1 SER 991 HB3 0.02 0.04 -0.00 -0.04 3.93 3.94 3aafA1 GLN 992 H 0.01 0.11 0.17 -0.55 8.47 8.21 3aafA1 GLN 992 HA 0.01 0.18 0.46 -0.75 4.36 4.26 3aafA1 GLN 992 HB2 0.01 0.04 0.06 -0.04 2.15 2.21 3aafA1 GLN 992 HB3 0.01 0.03 0.13 -0.04 2.02 2.14 3aafA1 GLN 992 HG2 0.00 -0.12 0.05 -0.04 2.40 2.29 3aafA1 GLN 992 HG3 0.00 0.05 -0.29 -0.04 2.39 2.10 3aafA1 GLN 992 HE21 -0.00 0.02 -0.02 -0.04 6.97 6.93 3aafA1 GLN 992 HE22 -0.00 -0.03 -0.04 -0.04 7.69 7.58 3aafA1 ARG 993 H -0.01 -0.04 -0.31 -0.55 8.46 7.55 3aafA1 ARG 993 HA -0.03 0.08 0.29 -0.75 4.34 3.93 3aafA1 ARG 993 HB2 -0.06 -0.05 -0.04 -0.04 1.90 1.71 3aafA1 ARG 993 HB3 -0.13 0.01 -0.04 -0.04 1.80 1.60 3aafA1 ARG 993 HG2 -0.02 0.05 -0.00 -0.04 1.67 1.66 3aafA1 ARG 993 HG3 -0.02 -0.06 0.00 -0.04 1.67 1.56 3aafA1 ARG 993 HD2 -0.02 0.02 -0.02 -0.04 3.22 3.17 3aafA1 ARG 993 HD3 -0.04 -0.02 -0.04 -0.04 3.22 3.08 3aafA1 LEU 994 H -0.01 0.28 -0.56 -0.55 8.37 7.54 3aafA1 LEU 994 HA -0.05 0.06 0.72 -0.75 4.35 4.32 3aafA1 LEU 994 HB2 -0.01 -0.14 -0.11 -0.04 1.64 1.34 3aafA1 LEU 994 HB3 0.07 0.14 -0.04 -0.04 1.64 1.76 3aafA1 LEU 994 HG 0.18 0.18 -0.28 -0.04 1.64 1.67 3aafA1 LEU 994 HD13 -0.06 -0.02 -0.05 -0.04 0.93 0.75 3aafA1 LEU 994 HD23 0.30 0.00 -0.18 -0.04 0.89 0.98 3aafA1 ALA 995 H 0.20 0.11 0.12 -0.55 8.40 8.28 3aafA1 ALA 995 HA 0.05 0.12 0.40 -0.75 4.34 4.16 3aafA1 ALA 995 HB3 0.09 0.00 0.10 -0.04 1.41 1.57 3aafA1 ASP 996 H -0.02 0.17 0.17 -0.55 8.40 8.18 3aafA1 ASP 996 HA -0.06 0.17 0.34 -0.75 4.63 4.32 3aafA1 ASP 996 HB2 -0.04 -0.03 0.13 -0.04 2.71 2.72 3aafA1 ASP 996 HB3 -0.06 0.03 -0.02 -0.04 2.70 2.61 3aafA1 GLN 997 H -0.14 0.06 -0.25 -0.55 8.47 7.59 3aafA1 GLN 997 HA -0.12 0.10 0.35 -0.75 4.36 3.93 3aafA1 GLN 997 HB2 -0.17 0.04 0.07 -0.04 2.15 2.06 3aafA1 GLN 997 HB3 -0.24 -0.05 0.07 -0.04 2.02 1.76 3aafA1 GLN 997 HG2 -0.81 0.07 -0.46 -0.04 2.40 1.16 3aafA1 GLN 997 HG3 -0.30 0.03 -0.12 -0.04 2.39 1.96 3aafA1 GLN 997 HE21 -0.19 0.02 -0.02 -0.04 6.97 6.75 3aafA1 GLN 997 HE22 -0.23 0.02 -0.04 -0.04 7.69 7.39 3aafA1 TYR 998 H -0.13 0.32 -0.40 -0.55 8.29 7.53 3aafA1 TYR 998 HA 0.11 0.07 0.43 -0.75 4.56 4.41 3aafA1 TYR 998 HB2 0.06 0.18 -0.01 -0.04 3.06 3.26 3aafA1 TYR 998 HB3 0.24 -0.03 0.02 -0.04 2.98 3.17 3aafA1 TYR 998 HD2 -0.05 0.03 -0.00 -0.04 7.15 7.09 3aafA1 TYR 998 HE2 -0.02 0.09 0.00 -0.04 6.85 6.89 3aafA1 ARG 999 H -0.14 0.36 -0.29 -0.55 8.46 7.84 3aafA1 ARG 999 HA -1.38 0.07 0.42 -0.75 4.34 2.70 3aafA1 ARG 999 HB2 -0.28 0.10 0.07 -0.04 1.90 1.75 3aafA1 ARG 999 HB3 -0.64 -0.00 0.09 -0.04 1.80 1.20 3aafA1 ARG 999 HG2 -1.02 -0.01 -0.07 -0.04 1.67 0.54 3aafA1 ARG 999 HG3 -0.26 -0.02 -0.01 -0.04 1.67 1.34 3aafA1 ARG 999 HD2 -0.12 -0.07 -0.02 -0.04 3.22 2.97 3aafA1 ARG 999 HD3 -0.18 -0.01 -0.02 -0.04 3.22 2.96 3aafA1 ARG 1000 H -0.04 0.23 -0.54 -0.55 8.46 7.56 3aafA1 ARG 1000 HA -0.00 0.14 0.66 -0.75 4.34 4.38 3aafA1 ARG 1000 HB2 -0.01 0.18 0.08 -0.04 1.90 2.11 3aafA1 ARG 1000 HB3 -0.00 -0.06 0.08 -0.04 1.80 1.78 3aafA1 ARG 1000 HG2 -0.03 0.01 -0.04 -0.04 1.67 1.57 3aafA1 ARG 1000 HG3 -0.05 0.03 -0.05 -0.04 1.67 1.55 3aafA1 ARG 1000 HD2 -0.02 -0.02 0.01 -0.04 3.22 3.15 3aafA1 ARG 1000 HD3 -0.03 -0.04 -0.02 -0.04 3.22 3.09 3aafA1 HIS 1001 H 0.25 0.34 -0.28 -0.55 8.41 8.18 3aafA1 HIS 1001 HA 0.13 0.05 0.54 -0.75 4.63 4.59 3aafA1 HIS 1001 HB2 0.31 0.03 0.14 -0.04 3.26 3.70 3aafA1 HIS 1001 HB3 0.55 0.02 0.08 -0.04 3.20 3.81 3aafA1 HIS 1001 HD2 0.14 0.05 0.03 -0.04 6.97 7.14 3aafA1 HIS 1001 HE1 0.16 0.05 -0.00 -0.04 7.75 7.91 3aafA1 SER 1002 H -0.32 0.11 0.18 -0.55 8.46 7.88 3aafA1 SER 1002 HA 0.08 0.17 0.34 -0.75 4.49 4.33 3aafA1 SER 1002 HB2 0.06 0.03 0.09 -0.04 3.95 4.08 3aafA1 SER 1002 HB3 -0.03 0.01 0.14 -0.04 3.93 4.01 3aafA1 LEU 1003 H 0.86 0.00 -0.24 -0.55 8.37 8.44 3aafA1 LEU 1003 HA 0.15 0.16 0.56 -0.75 4.35 4.46 3aafA1 LEU 1003 HB2 0.46 -0.01 -0.03 -0.04 1.64 2.01 3aafA1 LEU 1003 HB3 0.20 -0.03 0.04 -0.04 1.64 1.81 3aafA1 LEU 1003 HG 0.40 -0.04 -0.05 -0.04 1.64 1.91 3aafA1 LEU 1003 HD13 0.08 0.01 -0.04 -0.04 0.93 0.93 3aafA1 LEU 1003 HD23 0.28 0.02 -0.06 -0.04 0.89 1.09 3aafA1 PHE 1004 H 0.17 0.35 -0.45 -0.55 8.34 7.86 3aafA1 PHE 1004 HA -1.13 0.03 0.39 -0.75 4.62 3.16 3aafA1 PHE 1004 HB2 -0.17 0.04 0.11 -0.04 3.15 3.10 3aafA1 PHE 1004 HB3 -0.08 0.21 0.09 -0.04 3.06 3.25 3aafA1 PHE 1004 HD2 -0.19 -0.01 -0.02 -0.04 7.28 7.02 3aafA1 PHE 1004 HE2 -0.02 -0.03 -0.06 -0.04 7.38 7.23 3aafA1 PHE 1004 HZ -0.02 0.16 -0.29 -0.04 7.32 7.13 3aafA1 GLY 1005 H -0.82 0.35 0.33 -0.55 8.43 7.75 3aafA1 GLY 1005 HA2 -0.52 -0.05 0.08 -0.51 4.01 3.01 3aafA1 GLY 1005 HA3 -0.50 0.10 0.40 -0.51 4.01 3.49 3aafA1 THR 1006 H -0.22 0.43 -0.18 -0.55 8.28 7.76 3aafA1 THR 1006 HA -0.03 0.11 0.54 -0.75 4.39 4.26 3aafA1 THR 1006 HB 0.06 -0.09 0.13 -0.04 4.32 4.38 3aafA1 THR 1006 HG23 0.02 0.02 -0.10 -0.04 1.22 1.12 3aafA1 GLY 1007 H -0.11 0.68 -0.06 -0.55 8.43 8.39 3aafA1 GLY 1007 HA2 0.35 0.13 0.79 -0.51 4.01 4.76 3aafA1 GLY 1007 HA3 0.14 -0.06 0.23 -0.51 4.01 3.82 3aafA1 LYS 1008 H -0.00 0.35 -0.32 -0.55 8.42 7.89 3aafA1 LYS 1008 HA 0.04 0.05 0.37 -0.75 4.32 4.02 3aafA1 LYS 1008 HB2 -0.03 0.08 0.08 -0.04 1.87 1.95 3aafA1 LYS 1008 HB3 -0.02 -0.06 -0.04 -0.04 1.79 1.63 3aafA1 LYS 1008 HG2 -0.08 0.08 0.10 -0.04 1.46 1.52 3aafA1 LYS 1008 HG3 -0.14 0.04 -0.00 -0.04 1.46 1.32 3aafA1 LYS 1008 HD2 -0.07 0.03 0.06 -0.04 1.69 1.66 3aafA1 LYS 1008 HD3 -0.05 -0.11 0.03 -0.04 1.68 1.51 3aafA1 LYS 1008 HE2 -0.07 -0.08 0.04 -0.04 2.99 2.83 3aafA1 LYS 1008 HE3 -0.13 0.13 0.08 -0.04 2.99 3.02 3aafA1 ASP 1009 H 0.04 0.11 -0.41 -0.55 8.40 7.59 3aafA1 ASP 1009 HA -0.05 0.12 0.45 -0.75 4.63 4.40 3aafA1 ASP 1009 HB2 -0.10 -0.02 0.12 -0.04 2.71 2.67 3aafA1 ASP 1009 HB3 -0.04 0.02 0.02 -0.04 2.70 2.65 3aafA1 GLN 1010 H 0.08 0.49 -0.42 -0.55 8.47 8.07 3aafA1 GLN 1010 HA -0.38 0.10 0.79 -0.75 4.36 4.13 3aafA1 GLN 1010 HB2 -0.80 0.08 0.00 -0.04 2.15 1.39 3aafA1 GLN 1010 HB3 -1.07 -0.12 0.04 -0.04 2.02 0.82 3aafA1 GLN 1010 HG2 -0.59 -0.04 -0.33 -0.04 2.40 1.40 3aafA1 GLN 1010 HG3 -1.69 -0.03 -0.07 -0.04 2.39 0.55 3aafA1 GLN 1010 HE21 -0.79 0.00 -0.03 -0.04 6.97 6.11 3aafA1 GLN 1010 HE22 -0.79 -0.02 -0.07 -0.04 7.69 6.77 3aafA1 THR 1011 H -0.06 0.07 0.12 -0.55 8.28 7.86 3aafA1 THR 1011 HA 0.11 0.24 0.42 -0.75 4.39 4.41 3aafA1 THR 1011 HB 0.09 -0.04 0.15 -0.04 4.32 4.48 3aafA1 THR 1011 HG23 0.01 0.06 0.05 -0.04 1.22 1.30 3aafA1 GLU 1012 H 0.16 0.22 0.17 -0.55 8.60 8.61 3aafA1 GLU 1012 HA 0.35 0.13 0.45 -0.75 4.29 4.46 3aafA1 GLU 1012 HB2 0.12 0.11 0.11 -0.04 2.09 2.39 3aafA1 GLU 1012 HB3 0.11 -0.03 0.12 -0.04 1.99 2.15 3aafA1 GLU 1012 HG2 0.10 -0.01 -0.20 -0.04 2.34 2.18 3aafA1 GLU 1012 HG3 0.12 -0.01 0.00 -0.04 2.34 2.41 3aafA1 SER 1013 H 0.13 0.11 -0.14 -0.55 8.46 8.02 3aafA1 SER 1013 HA 0.09 0.08 0.39 -0.75 4.49 4.30 3aafA1 SER 1013 HB2 0.07 0.03 0.08 -0.04 3.95 4.09 3aafA1 SER 1013 HB3 0.09 -0.01 0.02 -0.04 3.93 3.99 3aafA1 TRP 1014 H 0.25 0.08 -0.32 -0.55 7.97 7.44 3aafA1 TRP 1014 HA -0.08 0.07 0.41 -0.75 4.62 4.27 3aafA1 TRP 1014 HB2 -0.16 -0.05 0.11 -0.04 3.23 3.09 3aafA1 TRP 1014 HB3 -0.32 0.15 0.07 -0.04 3.23 3.09 3aafA1 TRP 1014 HD1 -0.16 0.01 0.01 -0.04 7.22 7.04 3aafA1 TRP 1014 HE1 -0.18 0.04 -0.03 -0.04 10.20 9.99 3aafA1 TRP 1014 HE3 -1.46 0.06 -0.30 -0.04 7.59 5.85 3aafA1 TRP 1014 HZ2 -0.26 0.02 -0.04 -0.04 7.44 7.11 3aafA1 TRP 1014 HZ3 -2.16 0.03 -0.08 -0.04 7.13 4.87 3aafA1 TRP 1014 HH2 -1.20 -0.03 -0.04 -0.04 7.19 5.88 3aafA1 TRP 1015 H 0.44 0.54 -0.15 -0.55 7.97 8.26 3aafA1 TRP 1015 HA 0.23 0.02 0.34 -0.75 4.62 4.45 3aafA1 TRP 1015 HB2 0.17 0.09 0.10 -0.04 3.23 3.55 3aafA1 TRP 1015 HB3 0.17 -0.04 -0.05 -0.04 3.23 3.26 3aafA1 TRP 1015 HD1 0.15 0.04 -0.35 -0.04 7.22 7.02 3aafA1 TRP 1015 HE1 0.04 0.54 0.04 -0.04 10.20 10.78 3aafA1 TRP 1015 HE3 0.47 -0.08 -0.01 -0.04 7.59 7.93 3aafA1 TRP 1015 HZ2 0.03 0.02 0.05 -0.04 7.44 7.50 3aafA1 TRP 1015 HZ3 0.47 0.09 -0.02 -0.04 7.13 7.62 3aafA1 TRP 1015 HH2 0.18 0.01 0.05 -0.04 7.19 7.39 3aafA1 LYS 1016 H 0.21 0.54 -0.24 -0.55 8.42 8.38 3aafA1 LYS 1016 HA 0.08 -0.01 0.46 -0.75 4.32 4.10 3aafA1 LYS 1016 HB2 0.07 0.10 0.15 -0.04 1.87 2.14 3aafA1 LYS 1016 HB3 0.03 -0.02 -0.03 -0.04 1.79 1.73 3aafA1 LYS 1016 HG2 0.06 -0.08 -0.04 -0.04 1.46 1.37 3aafA1 LYS 1016 HG3 0.12 0.10 -0.02 -0.04 1.46 1.62 3aafA1 LYS 1016 HD2 0.06 -0.02 -0.11 -0.04 1.69 1.59 3aafA1 LYS 1016 HD3 0.04 0.01 -0.04 -0.04 1.68 1.64 3aafA1 LYS 1016 HE2 0.04 -0.06 -0.06 -0.04 2.99 2.86 3aafA1 LYS 1016 HE3 0.05 -0.00 -0.07 -0.04 2.99 2.93 3aafA1 ALA 1017 H -0.07 0.61 -0.04 -0.55 8.40 8.36 3aafA1 ALA 1017 HA -0.12 -0.00 0.45 -0.75 4.34 3.92 3aafA1 ALA 1017 HB3 -0.24 0.03 0.12 -0.04 1.41 1.27 3aafA1 PHE 1018 H -0.37 0.65 -0.20 -0.55 8.34 7.87 3aafA1 PHE 1018 HA -0.63 -0.00 0.39 -0.75 4.62 3.62 3aafA1 PHE 1018 HB2 -1.86 0.04 0.03 -0.04 3.15 1.32 3aafA1 PHE 1018 HB3 -0.45 0.11 0.14 -0.04 3.06 2.82 3aafA1 PHE 1018 HD2 -0.22 0.02 -0.04 -0.04 7.28 6.99 3aafA1 PHE 1018 HE2 -0.03 0.04 -0.26 -0.04 7.38 7.09 3aafA1 PHE 1018 HZ 0.05 0.02 -0.06 -0.04 7.32 7.28 3aafA1 SER 1019 H -0.04 0.69 -0.08 -0.55 8.46 8.48 3aafA1 SER 1019 HA -0.28 -0.03 0.36 -0.75 4.49 3.79 3aafA1 SER 1019 HB2 -0.05 -0.09 0.03 -0.04 3.95 3.80 3aafA1 SER 1019 HB3 0.03 0.10 0.11 -0.04 3.93 4.13 3aafA1 ARG 1020 H -0.13 0.48 -0.33 -0.55 8.46 7.94 3aafA1 ARG 1020 HA -0.08 -0.01 0.46 -0.75 4.34 3.95 3aafA1 ARG 1020 HB2 -0.11 0.25 0.20 -0.04 1.90 2.20 3aafA1 ARG 1020 HB3 -0.08 -0.04 -0.00 -0.04 1.80 1.64 3aafA1 ARG 1020 HG2 -0.05 0.07 0.03 -0.04 1.67 1.67 3aafA1 ARG 1020 HG3 -0.05 -0.03 -0.00 -0.04 1.67 1.54 3aafA1 ARG 1020 HD2 -0.04 0.01 0.00 -0.04 3.22 3.15 3aafA1 ARG 1020 HD3 -0.05 -0.03 0.07 -0.04 3.22 3.17 3aafA1 GLN 1021 H -0.20 0.48 -0.07 -0.55 8.47 8.13 3aafA1 GLN 1021 HA -0.11 0.02 0.53 -0.75 4.36 4.05 3aafA1 GLN 1021 HB2 -0.29 0.20 0.20 -0.04 2.15 2.22 3aafA1 GLN 1021 HB3 -0.18 -0.06 -0.02 -0.04 2.02 1.72 3aafA1 GLN 1021 HG2 -0.16 0.07 0.07 -0.04 2.40 2.34 3aafA1 GLN 1021 HG3 -0.18 -0.02 0.01 -0.04 2.39 2.15 3aafA1 GLN 1021 HE21 -0.04 0.00 0.01 -0.04 6.97 6.90 3aafA1 GLN 1021 HE22 -0.08 0.01 -0.01 -0.04 7.69 7.57 3aafA1 LEU 1022 H -0.36 0.50 -0.16 -0.55 8.37 7.80 3aafA1 LEU 1022 HA -0.14 0.03 0.41 -0.75 4.35 3.91 3aafA1 LEU 1022 HB2 -0.31 0.13 0.07 -0.04 1.64 1.49 3aafA1 LEU 1022 HB3 -0.21 -0.11 -0.03 -0.04 1.64 1.26 3aafA1 LEU 1022 HG -1.11 0.20 -0.04 -0.04 1.64 0.65 3aafA1 LEU 1022 HD13 -0.58 -0.02 -0.09 -0.04 0.93 0.20 3aafA1 LEU 1022 HD23 -0.64 -0.01 -0.08 -0.04 0.89 0.11 3aafA1 ILE 1023 H -0.11 0.54 -0.17 -0.55 8.25 7.95 3aafA1 ILE 1023 HA -0.04 0.19 0.68 -0.75 4.18 4.26 3aafA1 ILE 1023 HB -0.06 0.15 0.20 -0.04 1.89 2.14 3aafA1 ILE 1023 HG12 -0.04 -0.08 -0.24 -0.04 1.49 1.08 3aafA1 ILE 1023 HG13 -0.07 0.12 -0.00 -0.04 1.21 1.22 3aafA1 ILE 1023 HG23 -0.03 -0.00 -0.09 -0.04 0.93 0.76 3aafA1 ILE 1023 HD13 -0.04 -0.03 -0.11 -0.04 0.88 0.66 3aafA1 THR 1024 H -0.06 0.54 -0.00 -0.55 8.28 8.21 3aafA1 THR 1024 HA -0.03 0.02 0.43 -0.75 4.39 4.05 3aafA1 THR 1024 HB -0.04 0.09 0.22 -0.04 4.32 4.54 3aafA1 THR 1024 HG23 -0.02 -0.02 -0.02 -0.04 1.22 1.12 3aafA1 GLU 1025 H 0.00 0.44 -0.22 -0.55 8.60 8.28 3aafA1 GLU 1025 HA 0.02 0.11 0.57 -0.75 4.29 4.24 3aafA1 GLU 1025 HB2 0.21 -0.03 0.06 -0.04 2.09 2.28 3aafA1 GLU 1025 HB3 0.25 -0.04 0.12 -0.04 1.99 2.28 3aafA1 GLU 1025 HG2 0.01 0.16 0.06 -0.04 2.34 2.53 3aafA1 GLU 1025 HG3 0.06 -0.06 0.00 -0.04 2.34 2.30 3aafA1 GLY 1026 H -0.01 0.37 -0.44 -0.55 8.43 7.80 3aafA1 GLY 1026 HA2 -0.08 0.12 0.32 -0.51 4.01 3.86 3aafA1 GLY 1026 HA3 -0.16 0.04 0.33 -0.51 4.01 3.70 3aafA1 PHE 1027 H 0.14 0.60 0.13 -0.55 8.34 8.65 3aafA1 PHE 1027 HA -0.06 -0.01 0.80 -0.75 4.62 4.60 3aafA1 PHE 1027 HB2 -0.21 0.03 0.07 -0.04 3.15 3.00 3aafA1 PHE 1027 HB3 -0.18 -0.06 0.05 -0.04 3.06 2.83 3aafA1 PHE 1027 HD2 -0.18 -0.02 -0.10 -0.04 7.28 6.94 3aafA1 PHE 1027 HE2 -0.16 0.03 -0.06 -0.04 7.38 7.15 3aafA1 PHE 1027 HZ -0.07 -0.00 -0.03 -0.04 7.32 7.17 3aafA1 LEU 1028 H 0.02 0.37 0.07 -0.55 8.37 8.29 3aafA1 LEU 1028 HA 0.00 0.26 0.90 -0.75 4.35 4.76 3aafA1 LEU 1028 HB2 -0.04 -0.05 -0.18 -0.04 1.64 1.33 3aafA1 LEU 1028 HB3 -0.03 0.03 -0.05 -0.04 1.64 1.54 3aafA1 LEU 1028 HG -0.04 -0.09 -0.38 -0.04 1.64 1.09 3aafA1 LEU 1028 HD13 -0.10 -0.01 -0.11 -0.04 0.93 0.67 3aafA1 LEU 1028 HD23 -0.01 0.02 -0.18 -0.04 0.89 0.68 3aafA1 VAL 1029 H -0.02 0.66 0.27 -0.55 8.24 8.60 3aafA1 VAL 1029 HA -0.03 0.18 0.78 -0.75 4.13 4.31 3aafA1 VAL 1029 HB -0.02 0.03 -0.33 -0.04 2.12 1.76 3aafA1 VAL 1029 HG13 -0.03 0.02 0.05 -0.04 0.97 0.97 3aafA1 VAL 1029 HG23 -0.02 -0.01 -0.27 -0.04 0.95 0.61 3aafA1 GLU 1030 H -0.02 0.16 0.16 -0.55 8.60 8.35 3aafA1 GLU 1030 HA -0.01 0.34 1.03 -0.75 4.29 4.90 3aafA1 GLU 1030 HB2 -0.01 -0.01 0.11 -0.04 2.09 2.14 3aafA1 GLU 1030 HB3 -0.01 0.02 -0.02 -0.04 1.99 1.94 3aafA1 GLU 1030 HG2 -0.00 0.01 -0.08 -0.04 2.34 2.23 3aafA1 GLU 1030 HG3 -0.02 -0.06 -0.11 -0.04 2.34 2.11 3aafA1 VAL 1031 H -0.02 0.60 0.29 -0.55 8.24 8.56 3aafA1 VAL 1031 HA -0.03 0.14 0.92 -0.75 4.13 4.40 3aafA1 VAL 1031 HB -0.06 -0.04 0.00 -0.04 2.12 1.99 3aafA1 VAL 1031 HG13 -0.06 0.08 -0.07 -0.04 0.97 0.87 3aafA1 VAL 1031 HG23 -0.03 0.02 -0.30 -0.04 0.95 0.59 3aafA1 SER 1032 H -0.04 0.11 0.14 -0.55 8.46 8.13 3aafA1 SER 1032 HA -0.03 0.21 0.71 -0.75 4.49 4.62 3aafA1 SER 1032 HB2 -0.03 -0.01 0.12 -0.04 3.95 3.99 3aafA1 SER 1032 HB3 -0.04 -0.05 0.11 -0.04 3.93 3.90 3aafA1 ARG 1033 H -0.05 0.53 0.21 -0.55 8.46 8.60 3aafA1 ARG 1033 HA -0.21 0.06 0.48 -0.75 4.34 3.92 3aafA1 ARG 1033 HB2 -0.28 0.10 -0.36 -0.04 1.90 1.32 3aafA1 ARG 1033 HB3 -0.50 -0.03 -0.16 -0.04 1.80 1.06 3aafA1 ARG 1033 HG2 -1.82 -0.02 -0.06 -0.04 1.67 -0.27 3aafA1 ARG 1033 HG3 -0.49 -0.05 0.10 -0.04 1.67 1.18 3aafA1 ARG 1033 HD2 -0.44 0.05 -0.07 -0.04 3.22 2.72 3aafA1 ARG 1033 HD3 -0.47 -0.00 -0.02 -0.04 3.22 2.69 3aafA1 TYR 1034 H -0.27 0.17 0.06 -0.55 8.29 7.70 3aafA1 TYR 1034 HA -0.01 0.03 0.41 -0.75 4.56 4.23 3aafA1 TYR 1034 HB2 0.01 0.08 0.27 -0.04 3.06 3.38 3aafA1 TYR 1034 HB3 0.00 -0.02 0.02 -0.04 2.98 2.94 3aafA1 TYR 1034 HD2 -0.03 0.01 -0.09 -0.04 7.15 7.00 3aafA1 TYR 1034 HE2 -0.08 0.06 -0.05 -0.04 6.85 6.73 3aafA1 ASN 1035 H 0.15 0.54 0.33 -0.55 8.53 9.00 3aafA1 ASN 1035 HA 0.03 0.17 0.59 -0.75 4.76 4.80 3aafA1 ASN 1035 HB2 0.06 -0.08 0.19 -0.04 2.88 3.00 3aafA1 ASN 1035 HB3 0.09 0.15 -0.10 -0.04 2.79 2.90 3aafA1 ASN 1035 HD21 0.12 0.02 -0.03 -0.04 7.03 7.10 3aafA1 ASN 1035 HD22 0.10 0.06 -0.10 -0.04 7.74 7.77 3aafA1 LYS 1036 H -0.09 0.16 0.15 -0.55 8.42 8.08 3aafA1 LYS 1036 HA -0.11 0.11 0.17 -0.75 4.32 3.74 3aafA1 LYS 1036 HB2 -0.24 0.05 0.10 -0.04 1.87 1.74 3aafA1 LYS 1036 HB3 -0.18 0.00 0.13 -0.04 1.79 1.70 3aafA1 LYS 1036 HG2 -0.62 -0.09 0.06 -0.04 1.46 0.77 3aafA1 LYS 1036 HG3 -1.07 0.05 -0.22 -0.04 1.46 0.18 3aafA1 LYS 1036 HD2 -0.32 0.02 -0.01 -0.04 1.69 1.34 3aafA1 LYS 1036 HD3 -0.22 0.00 0.03 -0.04 1.68 1.46 3aafA1 LYS 1036 HE2 -0.32 -0.03 0.01 -0.04 2.99 2.61 3aafA1 LYS 1036 HE3 -0.44 0.01 -0.02 -0.04 2.99 2.51 3aafA1 PHE 1037 H -0.01 -0.03 -0.33 -0.55 8.34 7.42 3aafA1 PHE 1037 HA 0.02 0.16 0.66 -0.75 4.62 4.70 3aafA1 PHE 1037 HB2 0.03 -0.02 0.02 -0.04 3.15 3.14 3aafA1 PHE 1037 HB3 0.02 0.01 0.05 -0.04 3.06 3.10 3aafA1 PHE 1037 HD2 0.02 0.01 0.01 -0.04 7.28 7.28 3aafA1 PHE 1037 HE2 0.01 0.01 -0.01 -0.04 7.38 7.35 3aafA1 PHE 1037 HZ 0.01 0.01 -0.01 -0.04 7.32 7.29 3aafA1 MET 1038 H 0.12 0.38 -0.06 -0.55 8.47 8.37 3aafA1 MET 1038 HA 0.13 0.10 0.55 -0.75 4.52 4.54 3aafA1 MET 1038 HB2 0.22 0.33 0.25 -0.04 2.15 2.91 3aafA1 MET 1038 HB3 0.22 0.02 0.02 -0.04 2.03 2.25 3aafA1 MET 1038 HG2 0.19 -0.15 0.03 -0.04 2.63 2.65 3aafA1 MET 1038 HG3 0.15 0.03 0.02 -0.04 2.56 2.71 3aafA1 MET 1038 HE3 0.05 -0.01 -0.03 -0.04 2.10 2.08 3aafA1 LYS 1039 H 0.09 0.21 0.26 -0.55 8.42 8.42 3aafA1 LYS 1039 HA 0.01 0.23 0.66 -0.75 4.32 4.46 3aafA1 LYS 1039 HB2 0.01 -0.01 -0.07 -0.04 1.87 1.76 3aafA1 LYS 1039 HB3 0.02 0.06 -0.09 -0.04 1.79 1.74 3aafA1 LYS 1039 HG2 0.05 0.02 -0.00 -0.04 1.46 1.48 3aafA1 LYS 1039 HG3 0.04 -0.09 -0.11 -0.04 1.46 1.26 3aafA1 LYS 1039 HD2 0.01 -0.01 -0.10 -0.04 1.69 1.54 3aafA1 LYS 1039 HD3 0.02 0.05 -0.08 -0.04 1.68 1.62 3aafA1 LYS 1039 HE2 0.03 0.01 -0.02 -0.04 2.99 2.97 3aafA1 LYS 1039 HE3 0.02 -0.10 -0.06 -0.04 2.99 2.82 3aafA1 ILE 1040 H -0.01 0.63 0.25 -0.55 8.25 8.57 3aafA1 ILE 1040 HA 0.06 0.07 0.53 -0.75 4.18 4.08 3aafA1 ILE 1040 HB 0.01 0.16 -0.19 -0.04 1.89 1.84 3aafA1 ILE 1040 HG12 -0.09 0.04 -0.09 -0.04 1.49 1.30 3aafA1 ILE 1040 HG13 -0.06 0.03 0.02 -0.04 1.21 1.16 3aafA1 ILE 1040 HG23 0.09 -0.02 -0.39 -0.04 0.93 0.56 3aafA1 ILE 1040 HD13 -0.03 0.00 -0.34 -0.04 0.88 0.47 3aafA1 CYS 1041 H 0.04 0.74 0.31 -0.55 8.50 9.04 3aafA1 CYS 1041 HA -0.00 0.25 1.00 -0.75 4.58 5.08 3aafA1 CYS 1041 HB2 0.01 -0.17 -0.02 -0.04 2.97 2.75 3aafA1 CYS 1041 HB3 0.01 0.02 -0.02 -0.04 2.97 2.95 3aafA1 ALA 1042 H -0.01 0.71 0.30 -0.55 8.40 8.85 3aafA1 ALA 1042 HA -0.01 0.15 0.89 -0.75 4.34 4.62 3aafA1 ALA 1042 HB3 -0.02 0.03 -0.05 -0.04 1.41 1.34 3aafA1 LEU 1043 H 0.01 0.15 0.12 -0.55 8.37 8.09 3aafA1 LEU 1043 HA 0.03 0.17 0.83 -0.75 4.35 4.62 3aafA1 LEU 1043 HB2 0.03 -0.01 0.10 -0.04 1.64 1.71 3aafA1 LEU 1043 HB3 0.07 0.03 -0.01 -0.04 1.64 1.68 3aafA1 LEU 1043 HG 0.02 -0.05 0.00 -0.04 1.64 1.58 3aafA1 LEU 1043 HD13 0.07 0.02 -0.06 -0.04 0.93 0.92 3aafA1 LEU 1043 HD23 0.07 0.01 -0.01 -0.04 0.89 0.91 3aafA1 THR 1044 H 0.01 0.43 0.03 -0.55 8.28 8.21 3aafA1 THR 1044 HA -0.01 0.17 0.58 -0.75 4.39 4.37 3aafA1 THR 1044 HB -0.05 -0.09 0.14 -0.04 4.32 4.28 3aafA1 THR 1044 HG23 -0.04 0.02 -0.36 -0.04 1.22 0.80 3aafA1 LYS 1045 H -0.02 0.20 0.13 -0.55 8.42 8.18 3aafA1 LYS 1045 HA 0.01 0.12 0.46 -0.75 4.32 4.16 3aafA1 LYS 1045 HB2 -0.02 -0.01 0.13 -0.04 1.87 1.93 3aafA1 LYS 1045 HB3 -0.01 0.04 0.04 -0.04 1.79 1.82 3aafA1 LYS 1045 HG2 -0.01 0.04 0.04 -0.04 1.46 1.49 3aafA1 LYS 1045 HG3 -0.02 -0.00 0.09 -0.04 1.46 1.49 3aafA1 LYS 1045 HD2 -0.01 0.00 0.03 -0.04 1.69 1.66 3aafA1 LYS 1045 HD3 -0.01 0.02 0.02 -0.04 1.68 1.66 3aafA1 LYS 1045 HE2 -0.01 0.02 0.01 -0.04 2.99 2.96 3aafA1 LYS 1045 HE3 -0.02 -0.00 0.02 -0.04 2.99 2.95 3aafA1 LYS 1046 H -0.05 0.14 -0.08 -0.55 8.42 7.87 3aafA1 LYS 1046 HA -0.00 0.07 0.43 -0.75 4.32 4.07 3aafA1 LYS 1046 HB2 -0.15 -0.01 0.13 -0.04 1.87 1.80 3aafA1 LYS 1046 HB3 -0.28 0.24 0.14 -0.04 1.79 1.85 3aafA1 LYS 1046 HG2 -0.68 -0.02 -0.20 -0.04 1.46 0.52 3aafA1 LYS 1046 HG3 -0.12 -0.05 0.04 -0.04 1.46 1.28 3aafA1 LYS 1046 HD2 -0.22 -0.04 0.00 -0.04 1.69 1.39 3aafA1 LYS 1046 HD3 -0.25 -0.01 0.03 -0.04 1.68 1.41 3aafA1 LYS 1046 HE2 -0.82 0.07 -0.14 -0.04 2.99 2.07 3aafA1 LYS 1046 HE3 -1.65 -0.11 -0.10 -0.04 2.99 1.09 3aafA1 GLY 1047 H 0.00 0.08 -0.20 -0.55 8.43 7.77 3aafA1 GLY 1047 HA2 0.42 0.01 0.45 -0.51 4.01 4.38 3aafA1 GLY 1047 HA3 0.17 0.28 0.45 -0.51 4.01 4.39 3aafA1 ARG 1048 H 0.10 0.53 -0.23 -0.55 8.46 8.31 3aafA1 ARG 1048 HA 0.17 0.03 0.44 -0.75 4.34 4.23 3aafA1 ARG 1048 HB2 0.07 0.06 0.03 -0.04 1.90 2.02 3aafA1 ARG 1048 HB3 0.06 0.05 0.08 -0.04 1.80 1.95 3aafA1 ARG 1048 HG2 0.08 -0.01 -0.08 -0.04 1.67 1.62 3aafA1 ARG 1048 HG3 0.10 -0.03 0.04 -0.04 1.67 1.74 3aafA1 ARG 1048 HD2 0.03 0.00 -0.04 -0.04 3.22 3.17 3aafA1 ARG 1048 HD3 0.05 0.00 -0.03 -0.04 3.22 3.20 3aafA1 ASN 1049 H 0.13 0.59 -0.09 -0.55 8.53 8.61 3aafA1 ASN 1049 HA 0.11 0.02 0.47 -0.75 4.76 4.60 3aafA1 ASN 1049 HB2 0.12 0.10 0.18 -0.04 2.88 3.23 3aafA1 ASN 1049 HB3 0.10 -0.03 0.01 -0.04 2.79 2.83 3aafA1 ASN 1049 HD21 0.01 -0.05 -0.03 -0.04 7.03 6.92 3aafA1 ASN 1049 HD22 0.03 -0.03 -0.05 -0.04 7.74 7.66 3aafA1 TRP 1050 H 0.42 0.50 -0.23 -0.55 7.97 8.10 3aafA1 TRP 1050 HA 0.16 0.02 0.42 -0.75 4.62 4.47 3aafA1 TRP 1050 HB2 0.33 0.07 0.12 -0.04 3.23 3.70 3aafA1 TRP 1050 HB3 0.30 0.09 0.17 -0.04 3.23 3.74 3aafA1 TRP 1050 HD1 0.28 -0.00 0.02 -0.04 7.22 7.47 3aafA1 TRP 1050 HE1 0.10 0.43 0.00 -0.04 10.20 10.68 3aafA1 TRP 1050 HE3 0.17 0.09 -0.31 -0.04 7.59 7.50 3aafA1 TRP 1050 HZ2 0.09 -0.03 -0.36 -0.04 7.44 7.10 3aafA1 TRP 1050 HZ3 0.25 0.02 -0.23 -0.04 7.13 7.12 3aafA1 TRP 1050 HH2 0.24 0.13 -0.03 -0.04 7.19 7.49 3aafA1 LEU 1051 H 0.51 0.59 -0.06 -0.55 8.37 8.87 3aafA1 LEU 1051 HA 0.35 -0.01 0.40 -0.75 4.35 4.33 3aafA1 LEU 1051 HB2 0.39 0.01 0.07 -0.04 1.64 2.08 3aafA1 LEU 1051 HB3 0.25 0.08 0.10 -0.04 1.64 2.03 3aafA1 LEU 1051 HG 0.17 0.01 -0.19 -0.04 1.64 1.59 3aafA1 LEU 1051 HD13 0.14 -0.02 -0.02 -0.04 0.93 0.98 3aafA1 LEU 1051 HD23 0.08 -0.01 -0.15 -0.04 0.89 0.78 3aafA1 HIS 1052 H 0.26 0.57 -0.24 -0.55 8.41 8.45 3aafA1 HIS 1052 HA 0.07 0.00 0.41 -0.75 4.63 4.36 3aafA1 HIS 1052 HB2 0.07 0.06 0.12 -0.04 3.26 3.47 3aafA1 HIS 1052 HB3 0.05 0.11 0.16 -0.04 3.20 3.48 3aafA1 HIS 1052 HD2 0.01 0.01 -0.15 -0.04 6.97 6.80 3aafA1 HIS 1052 HE1 0.03 -0.02 -0.01 -0.04 7.75 7.70 3aafA1 LYS 1053 H 0.06 0.45 -0.17 -0.55 8.42 8.20 3aafA1 LYS 1053 HA -0.07 0.03 0.62 -0.75 4.32 4.14 3aafA1 LYS 1053 HB2 -0.18 0.11 0.17 -0.04 1.87 1.93 3aafA1 LYS 1053 HB3 -0.14 -0.03 0.02 -0.04 1.79 1.60 3aafA1 LYS 1053 HG2 0.03 -0.05 0.03 -0.04 1.46 1.44 3aafA1 LYS 1053 HG3 0.08 0.13 0.08 -0.04 1.46 1.70 3aafA1 LYS 1053 HD2 -0.03 -0.02 0.01 -0.04 1.69 1.61 3aafA1 LYS 1053 HD3 0.03 -0.05 0.00 -0.04 1.68 1.62 3aafA1 LYS 1053 HE2 0.07 -0.00 -0.08 -0.04 2.99 2.94 3aafA1 LYS 1053 HE3 -0.01 0.04 0.00 -0.04 2.99 2.98 3aafA1 ALA 1054 H -0.30 0.56 -0.04 -0.55 8.40 8.08 3aafA1 ALA 1054 HA -0.36 0.23 0.41 -0.75 4.34 3.86 3aafA1 ALA 1054 HB3 -0.47 -0.03 0.07 -0.04 1.41 0.94 3aafA1 ASN 1055 H -0.01 0.40 -0.45 -0.55 8.53 7.92 3aafA1 ASN 1055 HA 0.12 -0.00 0.39 -0.75 4.76 4.52 3aafA1 ASN 1055 HB2 -0.04 0.19 0.11 -0.04 2.88 3.10 3aafA1 ASN 1055 HB3 0.01 -0.06 -0.00 -0.04 2.79 2.69 3aafA1 ASN 1055 HD21 0.12 -0.08 -0.05 -0.04 7.03 6.98 3aafA1 ASN 1055 HD22 0.06 0.00 -0.03 -0.04 7.74 7.73 3aafA1 THR 1056 H -0.11 0.35 -0.31 -0.55 8.28 7.66 3aafA1 THR 1056 HA -0.07 0.21 1.09 -0.75 4.39 4.87 3aafA1 THR 1056 HB -0.06 -0.07 0.08 -0.04 4.32 4.23 3aafA1 THR 1056 HG23 -0.10 0.01 -0.08 -0.04 1.22 1.01 3aafA1 GLU 1057 H -0.14 0.53 0.11 -0.55 8.60 8.55 3aafA1 GLU 1057 HA -0.11 0.03 0.31 -0.75 4.29 3.77 3aafA1 GLU 1057 HB2 -0.08 -0.08 0.13 -0.04 2.09 2.03 3aafA1 GLU 1057 HB3 -0.07 0.07 -0.02 -0.04 1.99 1.93 3aafA1 GLU 1057 HG2 -0.09 -0.01 -0.04 -0.04 2.34 2.16 3aafA1 GLU 1057 HG3 -0.10 0.15 -0.24 -0.04 2.34 2.11 3aafA1 SER 1058 H -0.12 0.06 0.08 -0.55 8.46 7.94 3aafA1 SER 1058 HA -0.19 0.05 0.34 -0.75 4.49 3.94 3aafA1 SER 1058 HB2 -0.07 -0.03 0.03 -0.04 3.95 3.84 3aafA1 SER 1058 HB3 -0.05 -0.01 -0.03 -0.04 3.93 3.80 3aafA1 GLN 1059 H -0.17 0.15 0.19 -0.55 8.47 8.09 3aafA1 GLN 1059 HA -0.10 0.16 0.87 -0.75 4.36 4.54 3aafA1 GLN 1059 HB2 -0.96 -0.07 0.02 -0.04 2.15 1.10 3aafA1 GLN 1059 HB3 -0.34 0.05 0.06 -0.04 2.02 1.75 3aafA1 GLN 1059 HG2 -0.49 0.16 -0.19 -0.04 2.40 1.84 3aafA1 GLN 1059 HG3 -0.97 0.04 -0.03 -0.04 2.39 1.39 3aafA1 GLN 1059 HE21 -0.12 -0.10 -0.11 -0.04 6.97 6.59 3aafA1 GLN 1059 HE22 -0.20 0.49 -0.31 -0.04 7.69 7.63 3aafA1 SER 1060 H 0.10 0.17 0.12 -0.55 8.46 8.30 3aafA1 SER 1060 HA 0.17 0.03 0.77 -0.75 4.49 4.70 3aafA1 SER 1060 HB2 0.06 -0.06 0.04 -0.04 3.95 3.95 3aafA1 SER 1060 HB3 0.04 0.06 0.06 -0.04 3.93 4.06 3aafA1 LEU 1061 H 0.20 -0.02 0.02 -0.55 8.37 8.03 3aafA1 LEU 1061 HA 0.16 0.20 0.35 -0.75 4.35 4.31 3aafA1 LEU 1061 HB2 -0.08 0.07 -0.15 -0.04 1.64 1.45 3aafA1 LEU 1061 HB3 -0.01 -0.12 -0.02 -0.04 1.64 1.44 3aafA1 LEU 1061 HG -0.60 0.09 0.02 -0.04 1.64 1.11 3aafA1 LEU 1061 HD13 -1.98 -0.00 -0.07 -0.04 0.93 -1.16 3aafA1 LEU 1061 HD23 -0.33 0.02 -0.24 -0.04 0.89 0.30 3aafA1 ILE 1062 H 0.13 0.20 -0.01 -0.55 8.25 8.02 3aafA1 ILE 1062 HA 0.12 0.16 0.58 -0.75 4.18 4.29 3aafA1 ILE 1062 HB 0.10 0.03 0.04 -0.04 1.89 2.01 3aafA1 ILE 1062 HG12 0.08 -0.08 -0.03 -0.04 1.49 1.42 3aafA1 ILE 1062 HG13 0.05 0.08 -0.05 -0.04 1.21 1.24 3aafA1 ILE 1062 HG23 0.07 0.01 -0.22 -0.04 0.93 0.75 3aafA1 ILE 1062 HD13 -0.03 -0.02 -0.14 -0.04 0.88 0.65 3aafA1 LEU 1063 H 0.33 0.62 0.42 -0.55 8.37 9.20 3aafA1 LEU 1063 HA 0.15 0.19 0.92 -0.75 4.35 4.86 3aafA1 LEU 1063 HB2 0.59 0.02 0.11 -0.04 1.64 2.32 3aafA1 LEU 1063 HB3 0.22 0.01 -0.05 -0.04 1.64 1.78 3aafA1 LEU 1063 HG -0.00 -0.01 -0.00 -0.04 1.64 1.58 3aafA1 LEU 1063 HD13 0.03 0.01 -0.17 -0.04 0.93 0.77 3aafA1 LEU 1063 HD23 -0.11 -0.01 -0.07 -0.04 0.89 0.66 3aafA1 GLN 1064 H 0.10 0.17 0.06 -0.55 8.47 8.25 3aafA1 GLN 1064 HA 0.08 0.07 0.15 -0.75 4.36 3.90 3aafA1 GLN 1064 HB2 0.06 0.03 0.07 -0.04 2.15 2.27 3aafA1 GLN 1064 HB3 0.07 -0.04 0.01 -0.04 2.02 2.02 3aafA1 GLN 1064 HG2 0.11 0.12 0.10 -0.04 2.40 2.69 3aafA1 GLN 1064 HG3 0.08 -0.02 0.01 -0.04 2.39 2.42 3aafA1 GLN 1064 HE21 0.32 -0.07 -0.05 -0.04 6.97 7.12 3aafA1 GLN 1064 HE22 0.18 0.11 -0.00 -0.04 7.69 7.93