============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 37 rings ring int. center anis. iso. PHE 14 1.000 22.199 -1.067 -25.306 -99.200 -91.000 HIS 28 0.900 33.616 -20.146 -19.442 -99.200 -91.000 HIS 33 0.900 30.902 -25.325 -9.128 -99.200 -91.000 PHE 38 1.000 26.338 -17.354 -19.354 -99.200 -91.000 TYR 41 0.840 26.336 -12.478 -21.121 -99.200 -91.000 TRP 55 1.040 40.355 9.876 -20.505 -99.200 -91.000 TRP6 55 1.020 40.224 7.769 -21.580 -99.200 -91.000 TYR 58 0.840 43.795 3.778 -20.257 -99.200 -91.000 HIS 60 0.900 51.460 10.268 -16.012 -99.200 -91.000 HIS 70 0.900 57.286 -0.949 -30.939 -99.200 -91.000 HIS 72 0.900 51.165 -1.333 -30.497 -99.200 -91.000 PHE 79 1.000 33.378 -8.187 -22.513 -99.200 -91.000 HIS 80 0.900 38.180 -6.870 -13.441 -99.200 -91.000 PHE 84 1.000 36.409 -6.561 -4.030 -99.200 -91.000 HIS 90 0.900 31.134 5.657 -7.653 -99.200 -91.000 PHE 93 1.000 39.956 -2.000 -13.238 -99.200 -91.000 HIS 97 0.900 39.885 -2.393 -7.266 -99.200 -91.000 TYR 99 0.840 42.304 -15.213 -9.178 -99.200 -91.000 PHE 104 1.000 48.468 -16.547 -17.005 -99.200 -91.000 TYR 109 0.840 44.938 -12.748 -13.336 -99.200 -91.000 PHE 110 1.000 41.311 -5.687 -16.865 -99.200 -91.000 TYR 120 0.840 37.259 -15.169 -12.052 -99.200 -91.000 TYR 122 0.840 26.381 -13.097 -8.417 -99.200 -91.000 HIS 133 0.900 17.024 -15.676 -5.974 -99.200 -91.000 TYR 139 0.840 19.274 -19.581 -15.532 -99.200 -91.000 HIS 142 0.900 18.101 -6.844 -12.801 -99.200 -91.000 PHE 147 1.000 33.997 -4.037 -24.228 -99.200 -91.000 PHE 156 1.000 56.941 -14.144 -20.237 -99.200 -91.000 PHE 159 1.000 52.631 -20.134 -26.680 -99.200 -91.000 HIS 162 0.900 57.434 -5.809 -8.824 -99.200 -91.000 HIS 167 0.900 58.301 -9.062 -21.428 -99.200 -91.000 HIS 168 0.900 55.404 -1.818 -21.186 -99.200 -91.000 TYR 184 0.840 44.990 -10.253 -23.460 -99.200 -91.000 TYR 187 0.840 51.444 -8.551 -13.335 -99.200 -91.000 TYR 193 0.840 37.911 5.513 -17.690 -99.200 -91.000 TYR 196 0.840 31.468 1.552 -23.366 -99.200 -91.000 TYR 200 0.840 25.753 -9.818 -16.988 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3kr8A1 GLY 952 HA2 0.05 -0.03 0.16 -0.51 4.01 3.67 3kr8A1 GLY 952 HA3 0.05 -0.15 0.22 -0.51 4.01 3.62 3kr8A1 THR 953 H 0.13 0.19 0.15 -0.55 8.28 8.20 3kr8A1 THR 953 HA 0.03 0.22 0.59 -0.75 4.39 4.47 3kr8A1 THR 953 HB -0.04 -0.08 0.06 -0.04 4.32 4.21 3kr8A1 THR 953 HG23 -0.16 -0.05 -0.24 -0.04 1.22 0.73 3kr8A1 ILE 954 H 0.00 0.70 0.46 -0.55 8.25 8.86 3kr8A1 ILE 954 HA 0.02 0.11 0.85 -0.75 4.18 4.40 3kr8A1 ILE 954 HB 0.01 0.04 0.15 -0.04 1.89 2.04 3kr8A1 ILE 954 HG12 0.02 -0.02 0.01 -0.04 1.49 1.46 3kr8A1 ILE 954 HG13 0.03 0.11 -0.37 -0.04 1.21 0.93 3kr8A1 ILE 954 HG23 0.00 -0.02 -0.15 -0.04 0.93 0.72 3kr8A1 ILE 954 HD13 0.01 -0.01 -0.04 -0.04 0.88 0.80 3kr8A1 LEU 955 H 0.01 0.18 0.13 -0.55 8.37 8.14 3kr8A1 LEU 955 HA -0.02 0.38 0.97 -0.75 4.35 4.92 3kr8A1 LEU 955 HB2 0.01 -0.03 0.12 -0.04 1.64 1.70 3kr8A1 LEU 955 HB3 0.01 -0.01 -0.06 -0.04 1.64 1.53 3kr8A1 LEU 955 HG -0.02 -0.01 -0.14 -0.04 1.64 1.43 3kr8A1 LEU 955 HD13 0.00 -0.01 -0.08 -0.04 0.93 0.81 3kr8A1 LEU 955 HD23 -0.08 0.02 -0.14 -0.04 0.89 0.65 3kr8A1 ILE 956 H 0.00 0.59 0.25 -0.55 8.25 8.54 3kr8A1 ILE 956 HA 0.02 0.12 0.88 -0.75 4.18 4.45 3kr8A1 ILE 956 HB 0.01 -0.07 0.20 -0.04 1.89 1.99 3kr8A1 ILE 956 HG12 -0.01 0.03 -0.16 -0.04 1.49 1.31 3kr8A1 ILE 956 HG13 -0.01 -0.01 -0.03 -0.04 1.21 1.11 3kr8A1 ILE 956 HG23 0.02 0.03 -0.04 -0.04 0.93 0.90 3kr8A1 ILE 956 HD13 0.00 0.03 -0.12 -0.04 0.88 0.75 3kr8A1 ASP 957 H 0.03 0.15 0.15 -0.55 8.40 8.18 3kr8A1 ASP 957 HA 0.08 0.12 0.66 -0.75 4.63 4.73 3kr8A1 ASP 957 HB2 0.04 -0.04 0.11 -0.04 2.71 2.78 3kr8A1 ASP 957 HB3 0.06 0.07 0.00 -0.04 2.70 2.79 3kr8A1 LEU 958 H 0.16 0.56 0.39 -0.55 8.37 8.94 3kr8A1 LEU 958 HA 0.10 0.09 0.93 -0.75 4.35 4.72 3kr8A1 LEU 958 HB2 0.36 0.05 0.12 -0.04 1.64 2.13 3kr8A1 LEU 958 HB3 0.23 -0.08 0.01 -0.04 1.64 1.77 3kr8A1 LEU 958 HG 0.18 0.08 -0.11 -0.04 1.64 1.75 3kr8A1 LEU 958 HD13 0.21 -0.04 -0.22 -0.04 0.93 0.84 3kr8A1 LEU 958 HD23 0.11 0.01 -0.10 -0.04 0.89 0.87 3kr8A1 SER 959 H 0.03 0.10 0.15 -0.55 8.46 8.20 3kr8A1 SER 959 HA -0.10 0.21 0.58 -0.75 4.49 4.43 3kr8A1 SER 959 HB2 -0.04 0.11 0.11 -0.04 3.95 4.10 3kr8A1 SER 959 HB3 -0.03 -0.04 0.16 -0.04 3.93 3.98 3kr8A1 PRO 960 HA -1.78 0.09 0.48 -0.51 4.44 2.72 3kr8A1 PRO 960 HB2 -0.29 0.02 -0.03 -0.04 2.28 1.93 3kr8A1 PRO 960 HB3 -0.52 0.07 0.09 -0.04 2.02 1.62 3kr8A1 PRO 960 HG2 -0.23 0.05 0.10 -0.04 2.03 1.91 3kr8A1 PRO 960 HG3 -0.47 0.11 0.10 -0.04 2.03 1.73 3kr8A1 PRO 960 HD2 -0.20 0.05 0.26 -0.04 3.68 3.75 3kr8A1 PRO 960 HD3 -0.28 0.28 0.28 -0.04 3.65 3.88 3kr8A1 ASP 961 H -0.17 0.03 -0.44 -0.55 8.40 7.27 3kr8A1 ASP 961 HA -0.07 0.15 0.43 -0.75 4.63 4.39 3kr8A1 ASP 961 HB2 -0.05 -0.04 -0.04 -0.04 2.71 2.54 3kr8A1 ASP 961 HB3 -0.03 0.02 0.06 -0.04 2.70 2.70 3kr8A1 ASP 962 H -0.05 0.52 -0.40 -0.55 8.40 7.92 3kr8A1 ASP 962 HA 0.02 0.07 0.54 -0.75 4.63 4.51 3kr8A1 ASP 962 HB2 0.03 -0.03 0.14 -0.04 2.71 2.81 3kr8A1 ASP 962 HB3 0.10 0.07 0.16 -0.04 2.70 3.00 3kr8A1 LYS 963 H 0.04 0.21 0.21 -0.55 8.42 8.31 3kr8A1 LYS 963 HA 0.05 0.12 0.30 -0.75 4.32 4.04 3kr8A1 LYS 963 HB2 0.03 0.04 0.10 -0.04 1.87 2.01 3kr8A1 LYS 963 HB3 0.03 0.08 0.15 -0.04 1.79 2.01 3kr8A1 LYS 963 HG2 0.04 -0.13 0.13 -0.04 1.46 1.45 3kr8A1 LYS 963 HG3 0.04 0.03 -0.13 -0.04 1.46 1.36 3kr8A1 LYS 963 HD2 0.02 0.03 0.02 -0.04 1.69 1.72 3kr8A1 LYS 963 HD3 0.02 0.02 0.05 -0.04 1.68 1.73 3kr8A1 LYS 963 HE2 0.02 0.02 -0.02 -0.04 2.99 2.98 3kr8A1 LYS 963 HE3 0.02 0.03 0.01 -0.04 2.99 3.01 3kr8A1 GLU 964 H 0.07 0.05 -0.25 -0.55 8.60 7.92 3kr8A1 GLU 964 HA 0.04 0.10 0.45 -0.75 4.29 4.13 3kr8A1 GLU 964 HB2 0.07 0.02 0.05 -0.04 2.09 2.19 3kr8A1 GLU 964 HB3 0.10 -0.02 0.02 -0.04 1.99 2.06 3kr8A1 GLU 964 HG2 0.14 0.02 -0.14 -0.04 2.34 2.32 3kr8A1 GLU 964 HG3 0.13 0.02 0.01 -0.04 2.34 2.46 3kr8A1 PHE 965 H 0.19 0.20 -0.27 -0.55 8.34 7.92 3kr8A1 PHE 965 HA -0.05 0.03 0.41 -0.75 4.62 4.25 3kr8A1 PHE 965 HB2 0.01 -0.06 -0.05 -0.04 3.15 3.01 3kr8A1 PHE 965 HB3 -0.01 0.23 0.11 -0.04 3.06 3.36 3kr8A1 PHE 965 HD2 -0.00 0.06 -0.28 -0.04 7.28 7.01 3kr8A1 PHE 965 HE2 -0.00 -0.03 -0.06 -0.04 7.38 7.24 3kr8A1 PHE 965 HZ -0.01 0.07 -0.16 -0.04 7.32 7.18 3kr8A1 GLN 966 H 0.18 0.37 -0.22 -0.55 8.47 8.25 3kr8A1 GLN 966 HA 0.19 0.03 0.25 -0.75 4.36 4.08 3kr8A1 GLN 966 HB2 0.08 0.04 0.12 -0.04 2.15 2.35 3kr8A1 GLN 966 HB3 0.07 -0.02 -0.01 -0.04 2.02 2.01 3kr8A1 GLN 966 HG2 0.12 -0.03 0.00 -0.04 2.40 2.45 3kr8A1 GLN 966 HG3 0.18 0.09 -0.03 -0.04 2.39 2.58 3kr8A1 GLN 966 HE21 0.00 -0.06 -0.06 -0.04 6.97 6.80 3kr8A1 GLN 966 HE22 -0.01 0.54 0.13 -0.04 7.69 8.30 3kr8A1 SER 967 H 0.02 0.51 -0.08 -0.55 8.46 8.36 3kr8A1 SER 967 HA -0.01 0.05 0.52 -0.75 4.49 4.30 3kr8A1 SER 967 HB2 0.01 -0.01 0.05 -0.04 3.95 3.96 3kr8A1 SER 967 HB3 0.02 0.02 0.10 -0.04 3.93 4.02 3kr8A1 VAL 968 H -0.16 0.41 -0.21 -0.55 8.24 7.73 3kr8A1 VAL 968 HA -0.31 0.03 0.55 -0.75 4.13 3.65 3kr8A1 VAL 968 HB -0.41 0.10 0.13 -0.04 2.12 1.91 3kr8A1 VAL 968 HG13 -0.42 -0.02 -0.16 -0.04 0.97 0.33 3kr8A1 VAL 968 HG23 -0.68 0.03 0.02 -0.04 0.95 0.27 3kr8A1 GLU 969 H -0.29 0.74 -0.03 -0.55 8.60 8.48 3kr8A1 GLU 969 HA -0.23 -0.03 0.42 -0.75 4.29 3.70 3kr8A1 GLU 969 HB2 -0.30 -0.04 0.06 -0.04 2.09 1.77 3kr8A1 GLU 969 HB3 -0.06 0.11 0.11 -0.04 1.99 2.11 3kr8A1 GLU 969 HG2 0.01 0.04 -0.23 -0.04 2.34 2.12 3kr8A1 GLU 969 HG3 -0.03 -0.10 -0.02 -0.04 2.34 2.14 3kr8A1 GLU 970 H -0.06 0.63 -0.16 -0.55 8.60 8.47 3kr8A1 GLU 970 HA -0.01 -0.03 0.34 -0.75 4.29 3.84 3kr8A1 GLU 970 HB2 0.00 0.04 0.13 -0.04 2.09 2.22 3kr8A1 GLU 970 HB3 -0.01 0.08 0.18 -0.04 1.99 2.20 3kr8A1 GLU 970 HG2 0.01 -0.02 0.01 -0.04 2.34 2.30 3kr8A1 GLU 970 HG3 0.01 0.01 -0.11 -0.04 2.34 2.22 3kr8A1 GLU 971 H -0.09 0.47 -0.26 -0.55 8.60 8.17 3kr8A1 GLU 971 HA 0.03 0.03 0.41 -0.75 4.29 4.01 3kr8A1 GLU 971 HB2 -0.01 0.01 0.11 -0.04 2.09 2.16 3kr8A1 GLU 971 HB3 -0.29 0.08 0.14 -0.04 1.99 1.87 3kr8A1 GLU 971 HG2 0.04 -0.02 -0.03 -0.04 2.34 2.28 3kr8A1 GLU 971 HG3 0.25 -0.01 -0.06 -0.04 2.34 2.47 3kr8A1 MET 972 H -0.14 0.54 -0.12 -0.55 8.47 8.20 3kr8A1 MET 972 HA -0.33 -0.04 0.44 -0.75 4.52 3.84 3kr8A1 MET 972 HB2 -0.23 0.01 0.05 -0.04 2.15 1.93 3kr8A1 MET 972 HB3 -0.18 0.12 0.19 -0.04 2.03 2.11 3kr8A1 MET 972 HG2 -0.49 -0.04 -0.12 -0.04 2.63 1.94 3kr8A1 MET 972 HG3 -0.44 -0.02 -0.23 -0.04 2.56 1.83 3kr8A1 MET 972 HE3 -1.77 -0.00 -0.22 -0.04 2.10 0.07 3kr8A1 GLN 973 H -0.02 0.68 -0.06 -0.55 8.47 8.53 3kr8A1 GLN 973 HA 0.11 -0.06 0.28 -0.75 4.36 3.94 3kr8A1 GLN 973 HB2 0.02 0.06 0.13 -0.04 2.15 2.32 3kr8A1 GLN 973 HB3 0.02 -0.03 0.06 -0.04 2.02 2.03 3kr8A1 GLN 973 HG2 0.03 0.10 0.06 -0.04 2.40 2.55 3kr8A1 GLN 973 HG3 0.03 -0.03 -0.00 -0.04 2.39 2.35 3kr8A1 GLN 973 HE21 0.11 0.66 0.19 -0.04 6.97 7.89 3kr8A1 GLN 973 HE22 0.06 -0.06 0.04 -0.04 7.69 7.69 3kr8A1 SER 974 H 0.01 0.69 -0.03 -0.55 8.46 8.59 3kr8A1 SER 974 HA 0.01 0.06 0.39 -0.75 4.49 4.20 3kr8A1 SER 974 HB2 0.02 -0.06 0.15 -0.04 3.95 4.02 3kr8A1 SER 974 HB3 0.02 -0.06 0.14 -0.04 3.93 3.99 3kr8A1 THR 975 H 0.02 0.35 -0.39 -0.55 8.28 7.72 3kr8A1 THR 975 HA 0.04 0.22 0.85 -0.75 4.39 4.75 3kr8A1 THR 975 HB 0.11 -0.13 0.33 -0.04 4.32 4.60 3kr8A1 THR 975 HG23 0.15 0.01 0.03 -0.04 1.22 1.38 3kr8A1 VAL 976 H 0.01 0.38 -0.25 -0.55 8.24 7.84 3kr8A1 VAL 976 HA 0.05 -0.19 0.67 -0.75 4.13 3.90 3kr8A1 VAL 976 HB -0.06 0.20 0.13 -0.04 2.12 2.36 3kr8A1 VAL 976 HG13 -0.16 -0.05 -0.18 -0.04 0.97 0.54 3kr8A1 VAL 976 HG23 -0.08 -0.01 -0.08 -0.04 0.95 0.74 3kr8A1 ARG 977 H -0.03 0.08 0.17 -0.55 8.46 8.13 3kr8A1 ARG 977 HA -0.10 0.18 0.49 -0.75 4.34 4.16 3kr8A1 ARG 977 HB2 -0.14 -0.06 0.12 -0.04 1.90 1.78 3kr8A1 ARG 977 HB3 -0.07 0.14 -0.04 -0.04 1.80 1.79 3kr8A1 ARG 977 HG2 -0.11 -0.09 -0.05 -0.04 1.67 1.38 3kr8A1 ARG 977 HG3 -0.56 0.01 -0.35 -0.04 1.67 0.73 3kr8A1 ARG 977 HD2 -0.18 0.02 -0.12 -0.04 3.22 2.90 3kr8A1 ARG 977 HD3 -0.07 0.15 -0.06 -0.04 3.22 3.20 3kr8A1 GLU 978 H -0.14 0.13 0.12 -0.55 8.60 8.16 3kr8A1 GLU 978 HA -0.14 0.19 0.81 -0.75 4.29 4.39 3kr8A1 GLU 978 HB2 -0.09 -0.03 0.04 -0.04 2.09 1.97 3kr8A1 GLU 978 HB3 -0.07 0.02 0.04 -0.04 1.99 1.93 3kr8A1 GLU 978 HG2 -0.10 0.07 -0.03 -0.04 2.34 2.24 3kr8A1 GLU 978 HG3 -0.09 -0.01 0.01 -0.04 2.34 2.21 3kr8A1 HIS 979 H 0.01 0.18 0.16 -0.55 8.41 8.22 3kr8A1 HIS 979 HA -0.02 0.23 0.86 -0.75 4.63 4.94 3kr8A1 HIS 979 HB2 -0.04 0.01 0.06 -0.04 3.26 3.24 3kr8A1 HIS 979 HB3 -0.01 -0.14 0.02 -0.04 3.20 3.03 3kr8A1 HIS 979 HD2 -0.14 0.18 -0.09 -0.04 6.97 6.88 3kr8A1 HIS 979 HE1 0.06 -0.04 -0.14 -0.04 7.75 7.59 3kr8A1 ARG 980 H 0.09 0.20 0.17 -0.55 8.46 8.37 3kr8A1 ARG 980 HA 0.01 0.14 0.22 -0.75 4.34 3.96 3kr8A1 ARG 980 HB2 0.05 0.00 0.08 -0.04 1.90 1.99 3kr8A1 ARG 980 HB3 0.02 0.07 0.11 -0.04 1.80 1.96 3kr8A1 ARG 980 HG2 0.00 0.04 0.04 -0.04 1.67 1.71 3kr8A1 ARG 980 HG3 0.02 -0.03 0.12 -0.04 1.67 1.73 3kr8A1 ARG 980 HD2 0.03 -0.01 0.06 -0.04 3.22 3.26 3kr8A1 ARG 980 HD3 0.03 0.03 0.04 -0.04 3.22 3.29 3kr8A1 ASP 981 H 0.08 -0.00 -0.31 -0.55 8.40 7.62 3kr8A1 ASP 981 HA 0.01 0.30 0.79 -0.75 4.63 4.98 3kr8A1 ASP 981 HB2 0.05 0.10 0.21 -0.04 2.71 3.02 3kr8A1 ASP 981 HB3 0.03 0.08 0.09 -0.04 2.70 2.86 3kr8A1 GLY 982 H 0.04 0.42 -0.34 -0.55 8.43 8.01 3kr8A1 GLY 982 HA2 0.02 0.07 0.29 -0.51 4.01 3.88 3kr8A1 GLY 982 HA3 0.03 0.10 0.33 -0.51 4.01 3.96 3kr8A1 GLY 983 H 0.06 -0.16 -0.63 -0.55 8.43 7.16 3kr8A1 GLY 983 HA2 0.02 0.04 0.15 -0.51 4.01 3.71 3kr8A1 GLY 983 HA3 0.02 0.23 0.41 -0.51 4.01 4.16 3kr8A1 HIS 984 H 0.12 0.22 -0.18 -0.55 8.41 8.02 3kr8A1 HIS 984 HA -0.01 0.10 0.24 -0.75 4.63 4.21 3kr8A1 HIS 984 HB2 -0.01 0.16 0.13 -0.04 3.26 3.50 3kr8A1 HIS 984 HB3 -0.02 -0.15 0.13 -0.04 3.20 3.11 3kr8A1 HIS 984 HD2 -0.01 -0.01 0.00 -0.04 6.97 6.90 3kr8A1 HIS 984 HE1 -0.03 0.04 -0.02 -0.04 7.75 7.70 3kr8A1 ALA 985 H 0.04 -0.10 -0.13 -0.55 8.40 7.67 3kr8A1 ALA 985 HA -0.10 0.36 0.31 -0.75 4.34 4.15 3kr8A1 ALA 985 HB3 -0.11 -0.03 -0.05 -0.04 1.41 1.17 3kr8A1 GLY 986 H -0.03 -0.11 -0.29 -0.55 8.43 7.44 3kr8A1 GLY 986 HA2 0.00 0.24 0.36 -0.51 4.01 4.10 3kr8A1 GLY 986 HA3 0.03 -0.07 0.08 -0.51 4.01 3.53 3kr8A1 GLY 987 H 0.01 0.31 -0.27 -0.55 8.43 7.94 3kr8A1 GLY 987 HA2 0.01 -0.05 0.26 -0.51 4.01 3.72 3kr8A1 GLY 987 HA3 0.10 0.18 0.73 -0.51 4.01 4.51 3kr8A1 ILE 988 H 0.12 0.17 0.12 -0.55 8.25 8.11 3kr8A1 ILE 988 HA 0.02 0.09 0.82 -0.75 4.18 4.36 3kr8A1 ILE 988 HB 0.20 -0.01 0.17 -0.04 1.89 2.21 3kr8A1 ILE 988 HG12 0.04 0.13 -0.01 -0.04 1.49 1.62 3kr8A1 ILE 988 HG13 0.07 -0.07 0.02 -0.04 1.21 1.19 3kr8A1 ILE 988 HG23 0.04 -0.01 -0.05 -0.04 0.93 0.87 3kr8A1 ILE 988 HD13 0.06 -0.01 0.02 -0.04 0.88 0.90 3kr8A1 PHE 989 H -0.25 0.32 0.17 -0.55 8.34 8.03 3kr8A1 PHE 989 HA 0.04 0.16 0.50 -0.75 4.62 4.57 3kr8A1 PHE 989 HB2 -0.02 -0.02 0.16 -0.04 3.15 3.23 3kr8A1 PHE 989 HB3 0.14 0.15 -0.20 -0.04 3.06 3.10 3kr8A1 PHE 989 HD2 -0.16 -0.06 -0.60 -0.04 7.28 6.42 3kr8A1 PHE 989 HE2 -0.21 0.05 -0.25 -0.04 7.38 6.93 3kr8A1 PHE 989 HZ 0.06 -0.07 -0.08 -0.04 7.32 7.19 3kr8A1 ASN 990 H 0.09 0.17 0.19 -0.55 8.53 8.44 3kr8A1 ASN 990 HA -0.15 0.19 0.86 -0.75 4.76 4.91 3kr8A1 ASN 990 HB2 -0.01 -0.01 -0.01 -0.04 2.88 2.81 3kr8A1 ASN 990 HB3 -0.04 0.03 0.03 -0.04 2.79 2.77 3kr8A1 ASN 990 HD21 -0.03 -0.00 -0.06 -0.04 7.03 6.91 3kr8A1 ASN 990 HD22 -0.02 -0.01 -0.02 -0.04 7.74 7.65 3kr8A1 ARG 991 H 0.11 0.14 0.20 -0.55 8.46 8.37 3kr8A1 ARG 991 HA -0.19 0.18 0.44 -0.75 4.34 4.01 3kr8A1 ARG 991 HB2 -0.02 -0.01 0.20 -0.04 1.90 2.03 3kr8A1 ARG 991 HB3 -0.02 0.12 -0.17 -0.04 1.80 1.69 3kr8A1 ARG 991 HG2 0.01 -0.09 -0.11 -0.04 1.67 1.44 3kr8A1 ARG 991 HG3 0.02 0.09 -0.20 -0.04 1.67 1.53 3kr8A1 ARG 991 HD2 0.01 0.03 -0.04 -0.04 3.22 3.17 3kr8A1 ARG 991 HD3 -0.00 0.01 -0.10 -0.04 3.22 3.09 3kr8A1 TYR 992 H -0.02 0.18 0.14 -0.55 8.29 8.05 3kr8A1 TYR 992 HA -0.01 0.21 1.10 -0.75 4.56 5.11 3kr8A1 TYR 992 HB2 -0.10 -0.06 -0.16 -0.04 3.06 2.70 3kr8A1 TYR 992 HB3 -0.03 0.10 -0.15 -0.04 2.98 2.87 3kr8A1 TYR 992 HD2 -0.17 0.02 -0.25 -0.04 7.15 6.71 3kr8A1 TYR 992 HE2 -0.35 0.15 -0.22 -0.04 6.85 6.40 3kr8A1 ASN 993 H 0.16 0.65 0.20 -0.55 8.53 8.99 3kr8A1 ASN 993 HA 0.08 0.13 0.89 -0.75 4.76 5.10 3kr8A1 ASN 993 HB2 0.06 0.01 0.03 -0.04 2.88 2.94 3kr8A1 ASN 993 HB3 0.06 -0.04 0.18 -0.04 2.79 2.95 3kr8A1 ASN 993 HD21 0.02 0.01 -0.08 -0.04 7.03 6.93 3kr8A1 ASN 993 HD22 0.02 0.01 -0.04 -0.04 7.74 7.69 3kr8A1 ILE 994 H 0.08 0.20 0.02 -0.55 8.25 8.01 3kr8A1 ILE 994 HA 0.05 0.11 0.65 -0.75 4.18 4.23 3kr8A1 ILE 994 HB 0.10 0.00 0.10 -0.04 1.89 2.05 3kr8A1 ILE 994 HG12 0.03 0.03 -0.08 -0.04 1.49 1.43 3kr8A1 ILE 994 HG13 -0.09 -0.01 -0.02 -0.04 1.21 1.04 3kr8A1 ILE 994 HG23 -0.08 0.00 -0.21 -0.04 0.93 0.60 3kr8A1 ILE 994 HD13 -0.18 0.00 -0.19 -0.04 0.88 0.48 3kr8A1 LEU 995 H 0.02 0.70 0.50 -0.55 8.37 9.04 3kr8A1 LEU 995 HA 0.03 0.13 0.68 -0.75 4.35 4.44 3kr8A1 LEU 995 HB2 -0.11 0.05 -0.07 -0.04 1.64 1.47 3kr8A1 LEU 995 HB3 -0.07 -0.05 -0.00 -0.04 1.64 1.48 3kr8A1 LEU 995 HG -0.11 0.06 -0.17 -0.04 1.64 1.38 3kr8A1 LEU 995 HD13 -0.80 -0.01 -0.15 -0.04 0.93 -0.06 3kr8A1 LEU 995 HD23 -0.05 0.00 -0.08 -0.04 0.89 0.72 3kr8A1 LYS 996 H 0.05 0.34 0.25 -0.55 8.42 8.51 3kr8A1 LYS 996 HA 0.20 0.10 0.69 -0.75 4.32 4.56 3kr8A1 LYS 996 HB2 0.06 0.10 -0.47 -0.04 1.87 1.52 3kr8A1 LYS 996 HB3 0.05 -0.08 -0.05 -0.04 1.79 1.67 3kr8A1 LYS 996 HG2 0.09 -0.01 -0.12 -0.04 1.46 1.38 3kr8A1 LYS 996 HG3 0.09 0.05 0.06 -0.04 1.46 1.62 3kr8A1 LYS 996 HD2 0.05 -0.02 -0.11 -0.04 1.69 1.57 3kr8A1 LYS 996 HD3 0.06 -0.02 -0.13 -0.04 1.68 1.54 3kr8A1 LYS 996 HE2 0.05 0.01 -0.05 -0.04 2.99 2.96 3kr8A1 LYS 996 HE3 0.05 -0.01 -0.05 -0.04 2.99 2.94 3kr8A1 ILE 997 H 0.23 0.27 0.20 -0.55 8.25 8.40 3kr8A1 ILE 997 HA 0.01 0.31 0.98 -0.75 4.18 4.73 3kr8A1 ILE 997 HB -0.18 -0.05 0.11 -0.04 1.89 1.74 3kr8A1 ILE 997 HG12 -0.26 0.06 -0.02 -0.04 1.49 1.23 3kr8A1 ILE 997 HG13 -0.44 -0.11 -0.45 -0.04 1.21 0.17 3kr8A1 ILE 997 HG23 -0.03 0.00 -0.17 -0.04 0.93 0.69 3kr8A1 ILE 997 HD13 -1.05 -0.01 -0.06 -0.04 0.88 -0.28 3kr8A1 GLN 998 H 0.09 0.73 0.28 -0.55 8.47 9.02 3kr8A1 GLN 998 HA 0.10 0.24 1.00 -0.75 4.36 4.94 3kr8A1 GLN 998 HB2 0.04 -0.03 0.04 -0.04 2.15 2.16 3kr8A1 GLN 998 HB3 0.03 0.03 -0.14 -0.04 2.02 1.90 3kr8A1 GLN 998 HG2 0.05 -0.02 -0.28 -0.04 2.40 2.11 3kr8A1 GLN 998 HG3 0.07 -0.11 -0.41 -0.04 2.39 1.90 3kr8A1 GLN 998 HE21 0.03 0.01 -0.09 -0.04 6.97 6.88 3kr8A1 GLN 998 HE22 0.03 0.01 -0.16 -0.04 7.69 7.54 3kr8A1 LYS 999 H 0.05 0.60 0.31 -0.55 8.42 8.83 3kr8A1 LYS 999 HA -0.17 0.22 0.83 -0.75 4.32 4.45 3kr8A1 LYS 999 HB2 -0.02 -0.08 0.20 -0.04 1.87 1.92 3kr8A1 LYS 999 HB3 -0.12 0.07 -0.01 -0.04 1.79 1.70 3kr8A1 LYS 999 HG2 0.05 -0.00 0.01 -0.04 1.46 1.47 3kr8A1 LYS 999 HG3 0.05 -0.03 0.02 -0.04 1.46 1.45 3kr8A1 LYS 999 HD2 -0.01 -0.06 -0.01 -0.04 1.69 1.56 3kr8A1 LYS 999 HD3 -0.10 -0.01 -0.01 -0.04 1.68 1.52 3kr8A1 LYS 999 HE2 -0.10 -0.06 -0.01 -0.04 2.99 2.78 3kr8A1 LYS 999 HE3 -0.21 -0.02 -0.00 -0.04 2.99 2.71 3kr8A1 VAL 1000 H -0.17 0.81 0.33 -0.55 8.24 8.67 3kr8A1 VAL 1000 HA -0.07 0.12 0.96 -0.75 4.13 4.38 3kr8A1 VAL 1000 HB -0.20 0.27 0.19 -0.04 2.12 2.34 3kr8A1 VAL 1000 HG13 -0.19 -0.05 -0.14 -0.04 0.97 0.55 3kr8A1 VAL 1000 HG23 -0.11 -0.05 -0.18 -0.04 0.95 0.57 3kr8A1 CYS 1001 H -0.03 0.64 0.29 -0.55 8.50 8.85 3kr8A1 CYS 1001 HA 0.03 0.12 0.93 -0.75 4.58 4.90 3kr8A1 CYS 1001 HB2 -0.02 0.00 0.17 -0.04 2.97 3.08 3kr8A1 CYS 1001 HB3 -0.04 -0.06 -0.03 -0.04 2.97 2.80 3kr8A1 ASN 1002 H 0.15 0.23 0.01 -0.55 8.53 8.37 3kr8A1 ASN 1002 HA 0.07 0.27 0.67 -0.75 4.76 5.02 3kr8A1 ASN 1002 HB2 0.06 0.16 -0.27 -0.04 2.88 2.79 3kr8A1 ASN 1002 HB3 0.20 -0.04 0.00 -0.04 2.79 2.91 3kr8A1 ASN 1002 HD21 0.07 0.09 -0.05 -0.04 7.03 7.10 3kr8A1 ASN 1002 HD22 0.05 0.08 -0.17 -0.04 7.74 7.66 3kr8A1 LYS 1003 H 0.07 0.29 0.13 -0.55 8.42 8.36 3kr8A1 LYS 1003 HA 0.13 0.07 0.39 -0.75 4.32 4.16 3kr8A1 LYS 1003 HB2 0.05 0.05 0.15 -0.04 1.87 2.08 3kr8A1 LYS 1003 HB3 0.06 0.01 0.14 -0.04 1.79 1.96 3kr8A1 LYS 1003 HG2 0.09 -0.01 -0.06 -0.04 1.46 1.44 3kr8A1 LYS 1003 HG3 0.07 0.01 0.04 -0.04 1.46 1.54 3kr8A1 LYS 1003 HD2 0.03 0.02 0.01 -0.04 1.69 1.71 3kr8A1 LYS 1003 HD3 0.04 0.01 0.00 -0.04 1.68 1.69 3kr8A1 LYS 1003 HE2 0.03 0.02 -0.01 -0.04 2.99 2.99 3kr8A1 LYS 1003 HE3 0.04 -0.01 -0.04 -0.04 2.99 2.95 3kr8A1 LYS 1004 H 0.09 0.15 -0.08 -0.55 8.42 8.04 3kr8A1 LYS 1004 HA 0.07 0.07 0.36 -0.75 4.32 4.07 3kr8A1 LYS 1004 HB2 0.06 0.01 0.11 -0.04 1.87 2.01 3kr8A1 LYS 1004 HB3 0.08 0.03 0.04 -0.04 1.79 1.91 3kr8A1 LYS 1004 HG2 0.05 0.01 -0.16 -0.04 1.46 1.33 3kr8A1 LYS 1004 HG3 0.04 -0.02 0.02 -0.04 1.46 1.46 3kr8A1 LYS 1004 HD2 0.03 -0.01 0.00 -0.04 1.69 1.67 3kr8A1 LYS 1004 HD3 0.05 0.04 -0.00 -0.04 1.68 1.73 3kr8A1 LYS 1004 HE2 0.04 0.06 -0.01 -0.04 2.99 3.04 3kr8A1 LYS 1004 HE3 0.05 0.02 -0.06 -0.04 2.99 2.96 3kr8A1 LEU 1005 H 0.17 0.13 -0.28 -0.55 8.37 7.85 3kr8A1 LEU 1005 HA 0.15 0.10 0.38 -0.75 4.35 4.22 3kr8A1 LEU 1005 HB2 0.31 0.04 0.01 -0.04 1.64 1.96 3kr8A1 LEU 1005 HB3 0.27 0.03 -0.01 -0.04 1.64 1.88 3kr8A1 LEU 1005 HG 0.11 -0.09 -0.10 -0.04 1.64 1.51 3kr8A1 LEU 1005 HD13 0.02 0.03 -0.30 -0.04 0.93 0.64 3kr8A1 LEU 1005 HD23 0.09 0.02 -0.15 -0.04 0.89 0.80 3kr8A1 TRP 1006 H 0.35 0.48 -0.13 -0.55 7.97 8.12 3kr8A1 TRP 1006 HA -0.28 0.07 0.60 -0.75 4.62 4.26 3kr8A1 TRP 1006 HB2 -0.41 0.01 0.11 -0.04 3.23 2.90 3kr8A1 TRP 1006 HB3 -0.11 0.08 0.17 -0.04 3.23 3.33 3kr8A1 TRP 1006 HD1 -0.08 0.01 -0.09 -0.04 7.22 7.03 3kr8A1 TRP 1006 HE1 -0.07 -0.00 -0.04 -0.04 10.20 10.05 3kr8A1 TRP 1006 HE3 -1.72 0.03 0.02 -0.04 7.59 5.88 3kr8A1 TRP 1006 HZ2 -0.05 0.00 -0.03 -0.04 7.44 7.33 3kr8A1 TRP 1006 HZ3 -0.43 0.00 -0.01 -0.04 7.13 6.65 3kr8A1 TRP 1006 HH2 -0.06 0.00 -0.03 -0.04 7.19 7.06 3kr8A1 GLU 1007 H 0.12 0.50 -0.15 -0.55 8.60 8.52 3kr8A1 GLU 1007 HA -0.18 -0.01 0.37 -0.75 4.29 3.72 3kr8A1 GLU 1007 HB2 0.05 0.15 0.18 -0.04 2.09 2.43 3kr8A1 GLU 1007 HB3 -0.01 -0.02 0.00 -0.04 1.99 1.93 3kr8A1 GLU 1007 HG2 0.03 -0.03 0.02 -0.04 2.34 2.32 3kr8A1 GLU 1007 HG3 0.14 -0.03 0.01 -0.04 2.34 2.41 3kr8A1 ARG 1008 H 0.03 0.47 -0.10 -0.55 8.46 8.32 3kr8A1 ARG 1008 HA -0.01 -0.00 0.55 -0.75 4.34 4.12 3kr8A1 ARG 1008 HB2 0.04 0.02 0.14 -0.04 1.90 2.06 3kr8A1 ARG 1008 HB3 0.10 0.14 0.19 -0.04 1.80 2.19 3kr8A1 ARG 1008 HG2 0.09 0.06 -0.12 -0.04 1.67 1.66 3kr8A1 ARG 1008 HG3 0.04 -0.08 0.04 -0.04 1.67 1.64 3kr8A1 ARG 1008 HD2 0.05 -0.03 0.00 -0.04 3.22 3.20 3kr8A1 ARG 1008 HD3 0.09 0.04 0.00 -0.04 3.22 3.30 3kr8A1 TYR 1009 H 0.05 0.47 -0.21 -0.55 8.29 8.06 3kr8A1 TYR 1009 HA -0.10 0.39 0.61 -0.75 4.56 4.70 3kr8A1 TYR 1009 HB2 0.03 0.09 0.08 -0.04 3.06 3.21 3kr8A1 TYR 1009 HB3 -0.51 0.06 0.21 -0.04 2.98 2.70 3kr8A1 TYR 1009 HD2 -0.70 0.10 -0.20 -0.04 7.15 6.31 3kr8A1 TYR 1009 HE2 -0.21 0.03 -0.24 -0.04 6.85 6.39 3kr8A1 THR 1010 H -0.54 0.62 0.01 -0.55 8.28 7.82 3kr8A1 THR 1010 HA -0.71 0.02 0.30 -0.75 4.39 3.24 3kr8A1 THR 1010 HB -0.33 -0.06 0.04 -0.04 4.32 3.93 3kr8A1 THR 1010 HG23 -1.02 0.03 0.00 -0.04 1.22 0.19 3kr8A1 HIS 1011 H -0.12 0.56 -0.20 -0.55 8.41 8.11 3kr8A1 HIS 1011 HA -0.15 -0.00 0.51 -0.75 4.63 4.23 3kr8A1 HIS 1011 HB2 -0.10 0.05 0.15 -0.04 3.26 3.32 3kr8A1 HIS 1011 HB3 -0.11 0.13 0.17 -0.04 3.20 3.34 3kr8A1 HIS 1011 HD2 -0.06 -0.02 0.02 -0.04 6.97 6.87 3kr8A1 HIS 1011 HE1 -0.04 -0.01 -0.04 -0.04 7.75 7.62 3kr8A1 ARG 1012 H -0.14 0.49 -0.22 -0.55 8.46 8.04 3kr8A1 ARG 1012 HA -0.20 -0.01 0.45 -0.75 4.34 3.82 3kr8A1 ARG 1012 HB2 -0.03 -0.03 0.08 -0.04 1.90 1.87 3kr8A1 ARG 1012 HB3 -0.18 0.34 0.10 -0.04 1.80 2.02 3kr8A1 ARG 1012 HG2 -0.05 -0.09 -0.20 -0.04 1.67 1.29 3kr8A1 ARG 1012 HG3 -0.15 0.01 -0.22 -0.04 1.67 1.27 3kr8A1 ARG 1012 HD2 -0.11 -0.08 0.10 -0.04 3.22 3.09 3kr8A1 ARG 1012 HD3 -0.02 -0.02 -0.01 -0.04 3.22 3.14 3kr8A1 ARG 1013 H -0.49 0.50 -0.14 -0.55 8.46 7.78 3kr8A1 ARG 1013 HA -0.39 0.02 0.32 -0.75 4.34 3.54 3kr8A1 ARG 1013 HB2 -0.92 0.11 0.05 -0.04 1.90 1.09 3kr8A1 ARG 1013 HB3 -0.49 0.09 0.13 -0.04 1.80 1.49 3kr8A1 ARG 1013 HG2 -0.26 -0.02 -0.23 -0.04 1.67 1.12 3kr8A1 ARG 1013 HG3 -0.30 -0.06 0.00 -0.04 1.67 1.27 3kr8A1 ARG 1013 HD2 -0.14 -0.07 -0.07 -0.04 3.22 2.90 3kr8A1 ARG 1013 HD3 -0.34 0.04 -0.09 -0.04 3.22 2.78 3kr8A1 LYS 1014 H -0.29 0.54 -0.27 -0.55 8.42 7.84 3kr8A1 LYS 1014 HA -0.18 -0.04 0.38 -0.75 4.32 3.73 3kr8A1 LYS 1014 HB2 -0.19 0.10 0.14 -0.04 1.87 1.88 3kr8A1 LYS 1014 HB3 -0.23 0.11 0.08 -0.04 1.79 1.70 3kr8A1 LYS 1014 HG2 -0.12 -0.04 -0.04 -0.04 1.46 1.22 3kr8A1 LYS 1014 HG3 -0.11 -0.04 0.03 -0.04 1.46 1.30 3kr8A1 LYS 1014 HD2 -0.08 -0.02 -0.01 -0.04 1.69 1.55 3kr8A1 LYS 1014 HD3 -0.11 0.03 -0.00 -0.04 1.68 1.56 3kr8A1 LYS 1014 HE2 -0.06 -0.02 -0.02 -0.04 2.99 2.86 3kr8A1 LYS 1014 HE3 -0.05 -0.01 -0.02 -0.04 2.99 2.87 3kr8A1 GLU 1015 H -0.29 0.44 -0.16 -0.55 8.60 8.04 3kr8A1 GLU 1015 HA -0.17 -0.01 0.39 -0.75 4.29 3.76 3kr8A1 GLU 1015 HB2 -0.21 0.13 0.18 -0.04 2.09 2.15 3kr8A1 GLU 1015 HB3 -0.12 -0.03 -0.06 -0.04 1.99 1.74 3kr8A1 GLU 1015 HG2 -0.16 -0.05 0.03 -0.04 2.34 2.11 3kr8A1 GLU 1015 HG3 -0.40 0.07 0.05 -0.04 2.34 2.02 3kr8A1 VAL 1016 H -0.24 0.65 -0.12 -0.55 8.24 7.98 3kr8A1 VAL 1016 HA -0.37 0.02 0.43 -0.75 4.13 3.46 3kr8A1 VAL 1016 HB -0.32 0.09 0.12 -0.04 2.12 1.97 3kr8A1 VAL 1016 HG13 -0.69 0.00 -0.17 -0.04 0.97 0.07 3kr8A1 VAL 1016 HG23 -0.26 0.04 -0.02 -0.04 0.95 0.67 3kr8A1 SER 1017 H -0.23 0.66 -0.14 -0.55 8.46 8.21 3kr8A1 SER 1017 HA -0.18 0.04 -0.05 -0.75 4.49 3.55 3kr8A1 SER 1017 HB2 -0.16 0.02 -0.05 -0.04 3.95 3.71 3kr8A1 SER 1017 HB3 -0.14 0.10 0.09 -0.04 3.93 3.93 3kr8A1 GLU 1018 H -0.13 0.69 -0.15 -0.55 8.60 8.46 3kr8A1 GLU 1018 HA -0.06 -0.07 0.53 -0.75 4.29 3.94 3kr8A1 GLU 1018 HB2 -0.09 0.19 0.14 -0.04 2.09 2.29 3kr8A1 GLU 1018 HB3 -0.06 -0.04 0.04 -0.04 1.99 1.89 3kr8A1 GLU 1018 HG2 -0.04 -0.05 0.05 -0.04 2.34 2.25 3kr8A1 GLU 1018 HG3 -0.07 -0.06 -0.01 -0.04 2.34 2.16 3kr8A1 GLU 1019 H -0.10 0.43 -0.40 -0.55 8.60 7.98 3kr8A1 GLU 1019 HA -0.02 0.02 0.65 -0.75 4.29 4.20 3kr8A1 GLU 1019 HB2 0.00 0.14 0.15 -0.04 2.09 2.34 3kr8A1 GLU 1019 HB3 0.14 -0.06 0.10 -0.04 1.99 2.13 3kr8A1 GLU 1019 HG2 0.02 -0.06 0.05 -0.04 2.34 2.31 3kr8A1 GLU 1019 HG3 -0.01 0.00 -0.01 -0.04 2.34 2.27 3kr8A1 ASN 1020 H -0.12 0.36 -0.54 -0.55 8.53 7.68 3kr8A1 ASN 1020 HA -0.26 0.13 0.80 -0.75 4.76 4.68 3kr8A1 ASN 1020 HB2 -0.12 0.00 -0.23 -0.04 2.88 2.49 3kr8A1 ASN 1020 HB3 -0.24 0.11 0.09 -0.04 2.79 2.70 3kr8A1 ASN 1020 HD21 -0.01 -0.05 -0.22 -0.04 7.03 6.70 3kr8A1 ASN 1020 HD22 -0.22 0.50 0.01 -0.04 7.74 7.98 3kr8A1 HIS 1021 H -0.05 0.19 -0.08 -0.55 8.41 7.92 3kr8A1 HIS 1021 HA -0.00 0.01 0.33 -0.75 4.63 4.21 3kr8A1 HIS 1021 HB2 -0.00 -0.02 0.16 -0.04 3.26 3.37 3kr8A1 HIS 1021 HB3 0.00 -0.01 0.05 -0.04 3.20 3.20 3kr8A1 HIS 1021 HD2 0.01 0.01 -0.10 -0.04 6.97 6.84 3kr8A1 HIS 1021 HE1 0.07 -0.04 -0.06 -0.04 7.75 7.68 3kr8A1 ASN 1022 H -0.03 0.28 -0.14 -0.55 8.53 8.09 3kr8A1 ASN 1022 HA -0.03 -0.05 0.05 -0.75 4.76 3.97 3kr8A1 ASN 1022 HB2 0.04 0.13 -0.04 -0.04 2.88 2.97 3kr8A1 ASN 1022 HB3 0.00 -0.07 0.13 -0.04 2.79 2.82 3kr8A1 ASN 1022 HD21 0.01 -0.02 -0.06 -0.04 7.03 6.92 3kr8A1 ASN 1022 HD22 0.02 0.03 -0.10 -0.04 7.74 7.64 3kr8A1 HIS 1023 H -0.05 0.41 -0.31 -0.55 8.41 7.92 3kr8A1 HIS 1023 HA -0.04 0.01 0.91 -0.75 4.63 4.75 3kr8A1 HIS 1023 HB2 0.08 0.09 -0.12 -0.04 3.26 3.26 3kr8A1 HIS 1023 HB3 -0.14 0.29 0.12 -0.04 3.20 3.44 3kr8A1 HIS 1023 HD2 0.06 0.05 -0.07 -0.04 6.97 6.96 3kr8A1 HIS 1023 HE1 -0.01 -0.01 0.03 -0.04 7.75 7.72 3kr8A1 ALA 1024 H -0.10 0.17 0.07 -0.55 8.40 7.99 3kr8A1 ALA 1024 HA -0.27 0.13 0.46 -0.75 4.34 3.91 3kr8A1 ALA 1024 HB3 -0.17 0.00 0.02 -0.04 1.41 1.22 3kr8A1 ASN 1025 H -0.64 0.05 -0.14 -0.55 8.53 7.25 3kr8A1 ASN 1025 HA -0.35 0.03 0.27 -0.75 4.76 3.96 3kr8A1 ASN 1025 HB2 -0.70 0.05 -0.23 -0.04 2.88 1.96 3kr8A1 ASN 1025 HB3 -0.27 0.00 0.13 -0.04 2.79 2.61 3kr8A1 ASN 1025 HD21 0.01 -0.10 -0.04 -0.04 7.03 6.86 3kr8A1 ASN 1025 HD22 -0.04 0.67 0.00 -0.04 7.74 8.33 3kr8A1 GLU 1026 H -0.11 0.03 -0.00 -0.55 8.60 7.97 3kr8A1 GLU 1026 HA -0.12 0.35 0.62 -0.75 4.29 4.39 3kr8A1 GLU 1026 HB2 -0.06 -0.06 -0.09 -0.04 2.09 1.84 3kr8A1 GLU 1026 HB3 -0.03 -0.06 0.06 -0.04 1.99 1.92 3kr8A1 GLU 1026 HG2 -0.03 0.01 -0.25 -0.04 2.34 2.03 3kr8A1 GLU 1026 HG3 0.02 0.08 -0.16 -0.04 2.34 2.23 3kr8A1 ARG 1027 H -0.17 0.76 0.41 -0.55 8.46 8.91 3kr8A1 ARG 1027 HA -0.12 0.17 0.93 -0.75 4.34 4.56 3kr8A1 ARG 1027 HB2 -0.31 -0.02 -0.05 -0.04 1.90 1.48 3kr8A1 ARG 1027 HB3 -0.20 0.02 -0.03 -0.04 1.80 1.55 3kr8A1 ARG 1027 HG2 -0.26 0.10 -0.23 -0.04 1.67 1.24 3kr8A1 ARG 1027 HG3 -0.43 -0.02 -0.13 -0.04 1.67 1.05 3kr8A1 ARG 1027 HD2 -0.09 -0.03 -0.06 -0.04 3.22 3.00 3kr8A1 ARG 1027 HD3 -0.09 0.21 -0.26 -0.04 3.22 3.04 3kr8A1 MET 1028 H -0.13 0.19 0.13 -0.55 8.47 8.11 3kr8A1 MET 1028 HA -0.41 0.37 0.91 -0.75 4.52 4.64 3kr8A1 MET 1028 HB2 -0.20 -0.02 0.13 -0.04 2.15 2.02 3kr8A1 MET 1028 HB3 -1.21 -0.01 -0.05 -0.04 2.03 0.73 3kr8A1 MET 1028 HG2 -0.15 -0.04 -0.20 -0.04 2.63 2.19 3kr8A1 MET 1028 HG3 -0.17 -0.02 -0.06 -0.04 2.56 2.27 3kr8A1 MET 1028 HE3 -0.59 -0.01 -0.22 -0.04 2.10 1.23 3kr8A1 LEU 1029 H -0.37 0.68 0.24 -0.55 8.37 8.37 3kr8A1 LEU 1029 HA 0.02 0.22 0.87 -0.75 4.35 4.71 3kr8A1 LEU 1029 HB2 -0.12 0.00 -0.15 -0.04 1.64 1.33 3kr8A1 LEU 1029 HB3 0.22 -0.01 -0.15 -0.04 1.64 1.66 3kr8A1 LEU 1029 HG -0.20 -0.12 -0.60 -0.04 1.64 0.68 3kr8A1 LEU 1029 HD13 -0.28 -0.00 -0.26 -0.04 0.93 0.35 3kr8A1 LEU 1029 HD23 0.08 0.03 -0.25 -0.04 0.89 0.72 3kr8A1 PHE 1030 H 0.41 0.70 0.29 -0.55 8.34 9.19 3kr8A1 PHE 1030 HA 0.36 0.28 0.93 -0.75 4.62 5.43 3kr8A1 PHE 1030 HB2 0.19 0.05 0.05 -0.04 3.15 3.40 3kr8A1 PHE 1030 HB3 0.14 -0.03 0.03 -0.04 3.06 3.16 3kr8A1 PHE 1030 HD2 0.13 0.13 -0.13 -0.04 7.28 7.36 3kr8A1 PHE 1030 HE2 -0.21 0.06 -0.08 -0.04 7.38 7.11 3kr8A1 PHE 1030 HZ -0.53 -0.04 -0.40 -0.04 7.32 6.31 3kr8A1 HIS 1031 H 0.42 0.78 0.41 -0.55 8.41 9.47 3kr8A1 HIS 1031 HA 0.04 0.15 0.70 -0.75 4.63 4.76 3kr8A1 HIS 1031 HB2 0.02 0.05 -0.09 -0.04 3.26 3.19 3kr8A1 HIS 1031 HB3 0.23 -0.10 0.04 -0.04 3.20 3.33 3kr8A1 HIS 1031 HD2 0.12 -0.11 -0.30 -0.04 6.97 6.64 3kr8A1 HIS 1031 HE1 -0.15 -0.07 0.08 -0.04 7.75 7.57 3kr8A1 GLY 1032 H -0.43 0.27 0.15 -0.55 8.43 7.87 3kr8A1 GLY 1032 HA2 -0.07 0.12 0.90 -0.51 4.01 4.45 3kr8A1 GLY 1032 HA3 -0.08 0.21 0.21 -0.51 4.01 3.84 3kr8A1 SER 1033 H -0.10 0.29 0.16 -0.55 8.46 8.26 3kr8A1 SER 1033 HA -0.15 0.29 0.69 -0.75 4.49 4.56 3kr8A1 SER 1033 HB2 0.02 0.16 -0.27 -0.04 3.95 3.82 3kr8A1 SER 1033 HB3 0.07 -0.09 -0.17 -0.04 3.93 3.70 3kr8A1 PRO 1034 HA -0.19 0.24 0.74 -0.51 4.44 4.72 3kr8A1 PRO 1034 HB2 -0.77 -0.01 -0.05 -0.04 2.28 1.41 3kr8A1 PRO 1034 HB3 -0.25 0.09 0.09 -0.04 2.02 1.90 3kr8A1 PRO 1034 HG2 -0.66 0.02 0.05 -0.04 2.03 1.40 3kr8A1 PRO 1034 HG3 -0.25 0.02 -0.03 -0.04 2.03 1.73 3kr8A1 PRO 1034 HD2 -0.46 0.06 0.20 -0.04 3.68 3.44 3kr8A1 PRO 1034 HD3 -0.21 0.27 0.19 -0.04 3.65 3.86 3kr8A1 PHE 1035 H -0.20 0.10 -0.43 -0.55 8.34 7.25 3kr8A1 PHE 1035 HA 0.04 0.20 0.78 -0.75 4.62 4.88 3kr8A1 PHE 1035 HB2 0.15 0.05 -0.02 -0.04 3.15 3.29 3kr8A1 PHE 1035 HB3 0.16 -0.05 0.08 -0.04 3.06 3.20 3kr8A1 PHE 1035 HD2 0.15 0.01 -0.04 -0.04 7.28 7.35 3kr8A1 PHE 1035 HE2 0.07 0.03 -0.00 -0.04 7.38 7.43 3kr8A1 PHE 1035 HZ 0.05 -0.01 0.01 -0.04 7.32 7.33 3kr8A1 VAL 1036 H 0.01 0.42 -0.42 -0.55 8.24 7.69 3kr8A1 VAL 1036 HA -0.02 0.04 0.22 -0.75 4.13 3.62 3kr8A1 VAL 1036 HB -0.01 0.04 0.06 -0.04 2.12 2.17 3kr8A1 VAL 1036 HG13 -0.01 -0.00 -0.24 -0.04 0.97 0.68 3kr8A1 VAL 1036 HG23 0.01 0.07 -0.01 -0.04 0.95 0.98 3kr8A1 ASN 1037 H 0.05 0.18 -0.25 -0.55 8.53 7.96 3kr8A1 ASN 1037 HA 0.05 0.07 0.22 -0.75 4.76 4.34 3kr8A1 ASN 1037 HB2 0.07 0.03 0.06 -0.04 2.88 3.00 3kr8A1 ASN 1037 HB3 0.10 0.00 0.03 -0.04 2.79 2.88 3kr8A1 ASN 1037 HD21 0.16 0.02 -0.04 -0.04 7.03 7.14 3kr8A1 ASN 1037 HD22 0.08 -0.02 -0.04 -0.04 7.74 7.72 3kr8A1 ALA 1038 H 0.12 0.12 -0.15 -0.55 8.40 7.93 3kr8A1 ALA 1038 HA 0.10 0.04 0.40 -0.75 4.34 4.13 3kr8A1 ALA 1038 HB3 0.13 0.03 0.03 -0.04 1.41 1.56 3kr8A1 ILE 1039 H -0.11 0.46 -0.44 -0.55 8.25 7.60 3kr8A1 ILE 1039 HA -0.43 0.15 0.19 -0.75 4.18 3.34 3kr8A1 ILE 1039 HB -0.37 0.08 0.01 -0.04 1.89 1.57 3kr8A1 ILE 1039 HG12 -1.25 -0.06 -0.15 -0.04 1.49 -0.01 3kr8A1 ILE 1039 HG13 -0.76 0.04 -0.15 -0.04 1.21 0.29 3kr8A1 ILE 1039 HG23 -1.27 -0.02 -0.26 -0.04 0.93 -0.66 3kr8A1 ILE 1039 HD13 -0.04 -0.03 -0.29 -0.04 0.88 0.48 3kr8A1 ILE 1040 H -0.17 0.51 -0.07 -0.55 8.25 7.97 3kr8A1 ILE 1040 HA -0.28 0.05 0.22 -0.75 4.18 3.41 3kr8A1 ILE 1040 HB -0.28 -0.04 0.01 -0.04 1.89 1.54 3kr8A1 ILE 1040 HG12 -0.13 0.07 0.10 -0.04 1.49 1.48 3kr8A1 ILE 1040 HG13 -0.58 0.09 -0.10 -0.04 1.21 0.58 3kr8A1 ILE 1040 HG23 -0.16 0.03 -0.06 -0.04 0.93 0.71 3kr8A1 ILE 1040 HD13 -0.19 -0.04 -0.11 -0.04 0.88 0.50 3kr8A1 HIS 1041 H -0.05 0.27 -0.40 -0.55 8.41 7.68 3kr8A1 HIS 1041 HA -0.02 0.09 0.64 -0.75 4.63 4.59 3kr8A1 HIS 1041 HB2 -0.01 0.05 0.09 -0.04 3.26 3.35 3kr8A1 HIS 1041 HB3 -0.00 -0.02 -0.01 -0.04 3.20 3.12 3kr8A1 HIS 1041 HD2 -0.01 0.06 -0.04 -0.04 6.97 6.93 3kr8A1 HIS 1041 HE1 -0.00 0.06 -0.03 -0.04 7.75 7.73 3kr8A1 LYS 1042 H 0.01 0.58 0.02 -0.55 8.42 8.49 3kr8A1 LYS 1042 HA 0.05 0.13 0.87 -0.75 4.32 4.62 3kr8A1 LYS 1042 HB2 0.07 0.16 0.09 -0.04 1.87 2.14 3kr8A1 LYS 1042 HB3 0.06 -0.07 0.07 -0.04 1.79 1.80 3kr8A1 LYS 1042 HG2 0.05 0.05 -0.14 -0.04 1.46 1.38 3kr8A1 LYS 1042 HG3 0.08 -0.08 -0.20 -0.04 1.46 1.23 3kr8A1 LYS 1042 HD2 0.04 -0.03 -0.02 -0.04 1.69 1.63 3kr8A1 LYS 1042 HD3 0.03 -0.02 -0.02 -0.04 1.68 1.63 3kr8A1 LYS 1042 HE2 0.02 0.01 -0.03 -0.04 2.99 2.95 3kr8A1 LYS 1042 HE3 0.01 -0.01 -0.05 -0.04 2.99 2.91 3kr8A1 GLY 1043 H -0.09 0.36 -0.04 -0.55 8.43 8.11 3kr8A1 GLY 1043 HA2 -0.10 0.03 0.33 -0.51 4.01 3.75 3kr8A1 GLY 1043 HA3 0.05 0.11 0.65 -0.51 4.01 4.30 3kr8A1 PHE 1044 H 0.14 0.19 0.10 -0.55 8.34 8.20 3kr8A1 PHE 1044 HA 0.14 0.02 0.56 -0.75 4.62 4.59 3kr8A1 PHE 1044 HB2 0.07 0.25 0.18 -0.04 3.15 3.62 3kr8A1 PHE 1044 HB3 0.12 -0.07 -0.04 -0.04 3.06 3.02 3kr8A1 PHE 1044 HD2 -0.03 0.09 -0.11 -0.04 7.28 7.19 3kr8A1 PHE 1044 HE2 -0.43 -0.03 -0.24 -0.04 7.38 6.64 3kr8A1 PHE 1044 HZ -0.13 -0.03 -0.18 -0.04 7.32 6.94 3kr8A1 ASP 1045 H 0.76 0.22 0.14 -0.55 8.40 8.97 3kr8A1 ASP 1045 HA 0.14 0.05 0.37 -0.75 4.63 4.44 3kr8A1 ASP 1045 HB2 0.04 -0.06 0.16 -0.04 2.71 2.80 3kr8A1 ASP 1045 HB3 0.10 0.24 -0.24 -0.04 2.70 2.76 3kr8A1 GLU 1046 H 0.01 0.21 0.12 -0.55 8.60 8.39 3kr8A1 GLU 1046 HA 0.03 0.11 0.22 -0.75 4.29 3.90 3kr8A1 GLU 1046 HB2 -0.02 0.05 -0.09 -0.04 2.09 1.98 3kr8A1 GLU 1046 HB3 0.01 0.11 0.10 -0.04 1.99 2.17 3kr8A1 GLU 1046 HG2 -0.04 -0.07 0.08 -0.04 2.34 2.28 3kr8A1 GLU 1046 HG3 -0.01 0.06 0.03 -0.04 2.34 2.38 3kr8A1 ARG 1047 H -0.27 0.07 -0.38 -0.55 8.46 7.32 3kr8A1 ARG 1047 HA -0.15 0.13 0.44 -0.75 4.34 4.01 3kr8A1 ARG 1047 HB2 -0.61 0.02 -0.07 -0.04 1.90 1.20 3kr8A1 ARG 1047 HB3 -0.36 0.03 0.10 -0.04 1.80 1.53 3kr8A1 ARG 1047 HG2 -0.17 -0.12 -0.02 -0.04 1.67 1.32 3kr8A1 ARG 1047 HG3 -0.20 0.04 -0.03 -0.04 1.67 1.43 3kr8A1 ARG 1047 HD2 -0.15 0.02 -0.00 -0.04 3.22 3.04 3kr8A1 ARG 1047 HD3 -0.11 0.02 -0.02 -0.04 3.22 3.07 3kr8A1 HIS 1048 H -0.18 0.44 -0.32 -0.55 8.41 7.80 3kr8A1 HIS 1048 HA 0.27 0.14 0.75 -0.75 4.63 5.04 3kr8A1 HIS 1048 HB2 0.26 0.07 0.01 -0.04 3.26 3.56 3kr8A1 HIS 1048 HB3 0.33 -0.03 0.07 -0.04 3.20 3.53 3kr8A1 HIS 1048 HD2 0.06 0.04 -0.20 -0.04 6.97 6.83 3kr8A1 HIS 1048 HE1 -0.02 0.38 -0.05 -0.04 7.75 8.02 3kr8A1 ALA 1049 H 0.12 0.29 -0.27 -0.55 8.40 7.99 3kr8A1 ALA 1049 HA 0.21 0.07 0.11 -0.75 4.34 3.98 3kr8A1 ALA 1049 HB3 0.13 0.00 -0.09 -0.04 1.41 1.41 3kr8A1 TYR 1050 H 0.35 0.73 0.35 -0.55 8.29 9.17 3kr8A1 TYR 1050 HA 0.03 0.08 0.78 -0.75 4.56 4.70 3kr8A1 TYR 1050 HB2 -0.17 0.05 0.18 -0.04 3.06 3.07 3kr8A1 TYR 1050 HB3 -0.31 0.07 0.26 -0.04 2.98 2.96 3kr8A1 TYR 1050 HD2 -0.52 -0.00 -0.03 -0.04 7.15 6.56 3kr8A1 TYR 1050 HE2 -0.11 0.00 -0.08 -0.04 6.85 6.63 3kr8A1 ILE 1051 H 0.23 0.27 0.02 -0.55 8.25 8.22 3kr8A1 ILE 1051 HA 0.08 0.04 0.19 -0.75 4.18 3.75 3kr8A1 ILE 1051 HB 0.09 -0.04 0.05 -0.04 1.89 1.94 3kr8A1 ILE 1051 HG12 0.11 0.05 0.05 -0.04 1.49 1.66 3kr8A1 ILE 1051 HG13 0.06 0.00 0.02 -0.04 1.21 1.25 3kr8A1 ILE 1051 HG23 0.03 0.01 -0.07 -0.04 0.93 0.86 3kr8A1 ILE 1051 HD13 0.08 -0.00 -0.06 -0.04 0.88 0.86 3kr8A1 GLY 1052 H 0.02 0.01 -0.30 -0.55 8.43 7.62 3kr8A1 GLY 1052 HA2 -0.14 0.17 0.47 -0.51 4.01 4.00 3kr8A1 GLY 1052 HA3 -0.13 -0.04 0.26 -0.51 4.01 3.58 3kr8A1 GLY 1053 H -0.60 0.52 -0.63 -0.55 8.43 7.18 3kr8A1 GLY 1053 HA2 -1.28 -0.03 0.25 -0.51 4.01 2.43 3kr8A1 GLY 1053 HA3 -0.81 0.13 0.19 -0.51 4.01 3.01 3kr8A1 MET 1054 H -0.35 0.10 0.06 -0.55 8.47 7.73 3kr8A1 MET 1054 HA -0.22 0.17 0.37 -0.75 4.52 4.09 3kr8A1 MET 1054 HB2 -0.74 -0.03 0.06 -0.04 2.15 1.40 3kr8A1 MET 1054 HB3 -0.47 0.03 0.10 -0.04 2.03 1.66 3kr8A1 MET 1054 HG2 -0.17 0.08 0.00 -0.04 2.63 2.50 3kr8A1 MET 1054 HG3 -0.19 -0.04 0.05 -0.04 2.56 2.34 3kr8A1 MET 1054 HE3 -0.12 -0.01 -0.02 -0.04 2.10 1.91 3kr8A1 PHE 1055 H 0.17 0.05 -0.99 -0.55 8.34 7.02 3kr8A1 PHE 1055 HA 0.09 0.20 1.03 -0.75 4.62 5.18 3kr8A1 PHE 1055 HB2 0.07 0.00 1.25 -0.04 3.15 4.44 3kr8A1 PHE 1055 HB3 0.10 0.03 -1.86 -0.04 3.06 1.30 3kr8A1 PHE 1055 HD2 0.12 0.06 -0.16 -0.04 7.28 7.27 3kr8A1 PHE 1055 HE2 0.10 0.00 -0.12 -0.04 7.38 7.31 3kr8A1 PHE 1055 HZ 0.06 -0.03 -0.10 -0.04 7.32 7.21 3kr8A1 GLY 1056 H 0.10 0.36 -0.44 -0.55 8.43 7.91 3kr8A1 GLY 1056 HA2 0.08 0.04 0.23 -0.51 4.01 3.84 3kr8A1 GLY 1056 HA3 0.17 0.16 0.45 -0.51 4.01 4.28 3kr8A1 ALA 1057 H 0.11 0.10 0.11 -0.55 8.40 8.18 3kr8A1 ALA 1057 HA 0.14 0.07 0.36 -0.75 4.34 4.15 3kr8A1 ALA 1057 HB3 0.08 0.02 0.14 -0.04 1.41 1.61 3kr8A1 GLY 1058 H 0.30 0.32 0.24 -0.55 8.43 8.75 3kr8A1 GLY 1058 HA2 0.06 0.07 0.25 -0.51 4.01 3.88 3kr8A1 GLY 1058 HA3 -0.24 0.11 0.25 -0.51 4.01 3.62 3kr8A1 ILE 1059 H -0.14 0.76 0.22 -0.55 8.25 8.54 3kr8A1 ILE 1059 HA 0.15 0.08 0.74 -0.75 4.18 4.41 3kr8A1 ILE 1059 HB -0.01 -0.00 -0.00 -0.04 1.89 1.83 3kr8A1 ILE 1059 HG12 0.16 0.05 -0.40 -0.04 1.49 1.26 3kr8A1 ILE 1059 HG13 0.07 -0.05 -0.32 -0.04 1.21 0.88 3kr8A1 ILE 1059 HG23 -0.42 0.02 -0.20 -0.04 0.93 0.29 3kr8A1 ILE 1059 HD13 0.11 -0.02 -0.33 -0.04 0.88 0.59 3kr8A1 TYR 1060 H 0.20 0.17 0.23 -0.55 8.29 8.34 3kr8A1 TYR 1060 HA 0.10 0.32 0.77 -0.75 4.56 5.00 3kr8A1 TYR 1060 HB2 -0.06 -0.03 0.13 -0.04 3.06 3.06 3kr8A1 TYR 1060 HB3 0.00 -0.00 -0.05 -0.04 2.98 2.89 3kr8A1 TYR 1060 HD2 0.13 0.01 -0.11 -0.04 7.15 7.14 3kr8A1 TYR 1060 HE2 0.10 0.08 -0.12 -0.04 6.85 6.87 3kr8A1 PHE 1061 H 0.32 0.69 0.44 -0.55 8.34 9.24 3kr8A1 PHE 1061 HA 0.24 0.27 0.95 -0.75 4.62 5.33 3kr8A1 PHE 1061 HB2 0.10 -0.02 -0.05 -0.04 3.15 3.14 3kr8A1 PHE 1061 HB3 0.11 -0.03 -0.12 -0.04 3.06 2.97 3kr8A1 PHE 1061 HD2 -0.01 0.08 -0.37 -0.04 7.28 6.94 3kr8A1 PHE 1061 HE2 -0.29 -0.04 -0.27 -0.04 7.38 6.73 3kr8A1 PHE 1061 HZ -1.58 -0.04 -0.21 -0.04 7.32 5.44 3kr8A1 ALA 1062 H 0.40 0.62 0.31 -0.55 8.40 9.18 3kr8A1 ALA 1062 HA 0.31 0.21 1.23 -0.75 4.34 5.34 3kr8A1 ALA 1062 HB3 0.25 -0.02 -0.01 -0.04 1.41 1.59 3kr8A1 GLU 1063 H 0.29 0.62 0.27 -0.55 8.60 9.23 3kr8A1 GLU 1063 HA 0.33 0.11 0.78 -0.75 4.29 4.76 3kr8A1 GLU 1063 HB2 0.20 0.03 0.19 -0.04 2.09 2.47 3kr8A1 GLU 1063 HB3 0.20 0.01 0.08 -0.04 1.99 2.25 3kr8A1 GLU 1063 HG2 0.23 0.05 0.07 -0.04 2.34 2.64 3kr8A1 GLU 1063 HG3 0.43 0.01 -0.01 -0.04 2.34 2.74 3kr8A1 ASN 1064 H 0.21 0.10 0.02 -0.55 8.53 8.31 3kr8A1 ASN 1064 HA 0.13 0.31 0.80 -0.75 4.76 5.24 3kr8A1 ASN 1064 HB2 0.17 -0.07 0.19 -0.04 2.88 3.13 3kr8A1 ASN 1064 HB3 0.14 -0.17 0.05 -0.04 2.79 2.78 3kr8A1 ASN 1064 HD21 0.03 0.06 -0.04 -0.04 7.03 7.04 3kr8A1 ASN 1064 HD22 0.06 0.70 0.11 -0.04 7.74 8.56 3kr8A1 SER 1065 H -0.14 0.36 0.12 -0.55 8.46 8.26 3kr8A1 SER 1065 HA -0.70 0.03 0.24 -0.75 4.49 3.31 3kr8A1 SER 1065 HB2 -0.92 -0.06 -0.01 -0.04 3.95 2.92 3kr8A1 SER 1065 HB3 -1.25 0.13 0.12 -0.04 3.93 2.88 3kr8A1 SER 1066 H 0.10 0.25 -0.25 -0.55 8.46 8.01 3kr8A1 SER 1066 HA 0.34 0.09 0.30 -0.75 4.49 4.46 3kr8A1 SER 1066 HB2 0.22 0.09 0.06 -0.04 3.95 4.28 3kr8A1 SER 1066 HB3 0.23 0.05 0.10 -0.04 3.93 4.26 3kr8A1 LYS 1067 H 0.20 0.23 -0.39 -0.55 8.42 7.90 3kr8A1 LYS 1067 HA 0.03 0.04 0.48 -0.75 4.32 4.12 3kr8A1 LYS 1067 HB2 0.29 -0.04 0.08 -0.04 1.87 2.15 3kr8A1 LYS 1067 HB3 0.21 0.11 0.06 -0.04 1.79 2.13 3kr8A1 LYS 1067 HG2 0.22 0.03 -0.05 -0.04 1.46 1.62 3kr8A1 LYS 1067 HG3 0.25 0.00 -0.19 -0.04 1.46 1.48 3kr8A1 LYS 1067 HD2 0.27 -0.04 0.03 -0.04 1.69 1.90 3kr8A1 LYS 1067 HD3 0.25 0.02 0.01 -0.04 1.68 1.91 3kr8A1 LYS 1067 HE2 0.22 0.03 -0.02 -0.04 2.99 3.18 3kr8A1 LYS 1067 HE3 0.31 0.00 -0.02 -0.04 2.99 3.24 3kr8A1 SER 1068 H 0.13 0.39 -0.14 -0.55 8.46 8.30 3kr8A1 SER 1068 HA 0.15 0.05 0.48 -0.75 4.49 4.42 3kr8A1 SER 1068 HB2 0.09 0.18 0.00 -0.04 3.95 4.18 3kr8A1 SER 1068 HB3 0.07 -0.06 -0.29 -0.04 3.93 3.61 3kr8A1 ASN 1069 H 0.06 0.55 -0.19 -0.55 8.53 8.39 3kr8A1 ASN 1069 HA 0.04 0.00 0.38 -0.75 4.76 4.42 3kr8A1 ASN 1069 HB2 0.12 -0.02 -0.03 -0.04 2.88 2.90 3kr8A1 ASN 1069 HB3 0.21 0.14 0.04 -0.04 2.79 3.13 3kr8A1 ASN 1069 HD21 0.16 0.50 0.04 -0.04 7.03 7.69 3kr8A1 ASN 1069 HD22 0.33 -0.07 -0.13 -0.04 7.74 7.83 3kr8A1 GLN 1070 H -0.02 0.33 -0.62 -0.55 8.47 7.62 3kr8A1 GLN 1070 HA -0.13 0.08 0.08 -0.75 4.36 3.63 3kr8A1 GLN 1070 HB2 -0.26 0.24 0.05 -0.04 2.15 2.14 3kr8A1 GLN 1070 HB3 -0.42 -0.14 -0.00 -0.04 2.02 1.42 3kr8A1 GLN 1070 HG2 -0.22 -0.14 -0.04 -0.04 2.40 1.95 3kr8A1 GLN 1070 HG3 -0.32 0.27 0.10 -0.04 2.39 2.39 3kr8A1 GLN 1070 HE21 -0.04 -0.09 0.01 -0.04 6.97 6.80 3kr8A1 GLN 1070 HE22 -0.22 -0.09 -0.02 -0.04 7.69 7.32 3kr8A1 TYR 1071 H 0.05 0.57 -0.50 -0.55 8.29 7.87 3kr8A1 TYR 1071 HA -0.14 0.32 0.82 -0.75 4.56 4.81 3kr8A1 TYR 1071 HB2 -0.20 0.13 0.03 -0.04 3.06 2.97 3kr8A1 TYR 1071 HB3 -0.23 -0.05 0.03 -0.04 2.98 2.69 3kr8A1 TYR 1071 HD2 -0.22 0.05 -0.03 -0.04 7.15 6.91 3kr8A1 TYR 1071 HE2 -0.28 -0.01 -0.02 -0.04 6.85 6.50 3kr8A1 VAL 1072 H -0.12 0.51 -0.18 -0.55 8.24 7.90 3kr8A1 VAL 1072 HA -0.19 -0.05 0.28 -0.75 4.13 3.42 3kr8A1 VAL 1072 HB -0.35 0.21 0.15 -0.04 2.12 2.08 3kr8A1 VAL 1072 HG13 -0.88 -0.02 -0.11 -0.04 0.97 -0.07 3kr8A1 VAL 1072 HG23 -0.08 0.03 0.06 -0.04 0.95 0.92 3kr8A1 TYR 1073 H -0.12 0.22 -0.26 -0.55 8.29 7.57 3kr8A1 TYR 1073 HA -0.10 0.16 0.72 -0.75 4.56 4.59 3kr8A1 TYR 1073 HB2 -0.10 0.17 0.01 -0.04 3.06 3.10 3kr8A1 TYR 1073 HB3 -0.09 0.05 0.05 -0.04 2.98 2.95 3kr8A1 TYR 1073 HD2 -0.09 0.11 -0.05 -0.04 7.15 7.08 3kr8A1 TYR 1073 HE2 -0.09 0.03 -0.02 -0.04 6.85 6.74 3kr8A1 GLY 1074 H -0.08 0.27 -0.66 -0.55 8.43 7.41 3kr8A1 GLY 1074 HA2 -0.10 0.02 0.24 -0.51 4.01 3.66 3kr8A1 GLY 1074 HA3 -0.05 0.19 0.76 -0.51 4.01 4.41 3kr8A1 ILE 1075 H -0.05 0.13 0.14 -0.55 8.25 7.91 3kr8A1 ILE 1075 HA -0.10 0.04 0.46 -0.75 4.18 3.82 3kr8A1 ILE 1075 HB -0.01 0.02 0.15 -0.04 1.89 2.01 3kr8A1 ILE 1075 HG12 -0.43 0.02 0.06 -0.04 1.49 1.09 3kr8A1 ILE 1075 HG13 -0.09 -0.02 0.11 -0.04 1.21 1.18 3kr8A1 ILE 1075 HG23 0.03 0.01 -0.08 -0.04 0.93 0.85 3kr8A1 ILE 1075 HD13 0.10 0.00 0.05 -0.04 0.88 0.99 3kr8A1 GLY 1076 H -0.43 0.13 0.20 -0.55 8.43 7.78 3kr8A1 GLY 1076 HA2 -0.17 -0.06 0.35 -0.51 4.01 3.63 3kr8A1 GLY 1076 HA3 -0.06 0.06 0.38 -0.51 4.01 3.88 3kr8A1 GLY 1077 H -0.26 0.42 -0.15 -0.55 8.43 7.90 3kr8A1 GLY 1077 HA2 -0.08 -0.06 0.23 -0.51 4.01 3.60 3kr8A1 GLY 1077 HA3 -0.09 0.26 0.66 -0.51 4.01 4.34 3kr8A1 GLY 1078 H -0.07 0.35 -0.75 -0.55 8.43 7.42 3kr8A1 GLY 1078 HA2 -0.03 -0.01 0.21 -0.51 4.01 3.66 3kr8A1 GLY 1078 HA3 -0.03 0.18 0.37 -0.51 4.01 4.03 3kr8A1 THR 1079 H -0.05 0.16 0.17 -0.55 8.28 8.01 3kr8A1 THR 1079 HA -0.07 0.17 0.75 -0.75 4.39 4.48 3kr8A1 THR 1079 HB -0.07 -0.00 0.16 -0.04 4.32 4.37 3kr8A1 THR 1079 HG23 -0.03 -0.02 -0.04 -0.04 1.22 1.08 3kr8A1 GLY 1080 H -0.10 0.53 -0.14 -0.55 8.43 8.18 3kr8A1 GLY 1080 HA2 -0.24 0.12 0.18 -0.51 4.01 3.57 3kr8A1 GLY 1080 HA3 -0.24 -0.13 -0.04 -0.51 4.01 3.09 3kr8A1 CYS 1081 H -0.54 0.28 0.06 -0.55 8.50 7.76 3kr8A1 CYS 1081 HA -1.31 0.16 0.28 -0.75 4.58 2.96 3kr8A1 CYS 1081 HB2 -0.19 -0.01 0.16 -0.04 2.97 2.89 3kr8A1 CYS 1081 HB3 -0.39 0.15 0.19 -0.04 2.97 2.88 3kr8A1 PRO 1082 HA -0.12 0.19 0.56 -0.51 4.44 4.57 3kr8A1 PRO 1082 HB2 -0.07 0.01 -0.01 -0.04 2.28 2.17 3kr8A1 PRO 1082 HB3 -0.05 0.06 0.12 -0.04 2.02 2.11 3kr8A1 PRO 1082 HG2 -0.01 0.01 0.12 -0.04 2.03 2.10 3kr8A1 PRO 1082 HG3 0.00 0.09 0.11 -0.04 2.03 2.19 3kr8A1 PRO 1082 HD2 -0.08 0.04 0.25 -0.04 3.68 3.85 3kr8A1 PRO 1082 HD3 -0.13 0.25 0.16 -0.04 3.65 3.89 3kr8A1 VAL 1083 H -0.14 0.02 -0.13 -0.55 8.24 7.44 3kr8A1 VAL 1083 HA -0.18 0.17 0.42 -0.75 4.13 3.79 3kr8A1 VAL 1083 HB -0.29 -0.09 0.13 -0.04 2.12 1.82 3kr8A1 VAL 1083 HG13 -0.58 0.02 -0.07 -0.04 0.97 0.30 3kr8A1 VAL 1083 HG23 -0.12 0.01 0.01 -0.04 0.95 0.80 3kr8A1 HIS 1084 H -0.09 -0.06 -0.06 -0.55 8.41 7.66 3kr8A1 HIS 1084 HA -0.06 0.26 0.74 -0.75 4.63 4.82 3kr8A1 HIS 1084 HB2 -0.09 -0.08 -0.01 -0.04 3.26 3.05 3kr8A1 HIS 1084 HB3 -0.06 0.06 0.09 -0.04 3.20 3.25 3kr8A1 HIS 1084 HD2 -0.03 0.07 -0.04 -0.04 6.97 6.93 3kr8A1 HIS 1084 HE1 -0.03 -0.01 -0.02 -0.04 7.75 7.65 3kr8A1 LYS 1085 H -0.10 0.26 -0.31 -0.55 8.42 7.71 3kr8A1 LYS 1085 HA -0.13 0.33 0.21 -0.75 4.32 3.97 3kr8A1 LYS 1085 HB2 -0.05 0.03 0.11 -0.04 1.87 1.92 3kr8A1 LYS 1085 HB3 -0.07 0.03 0.19 -0.04 1.79 1.91 3kr8A1 LYS 1085 HG2 -0.06 -0.05 -0.34 -0.04 1.46 0.96 3kr8A1 LYS 1085 HG3 -0.05 -0.07 -0.07 -0.04 1.46 1.23 3kr8A1 LYS 1085 HD2 -0.07 0.02 -0.00 -0.04 1.69 1.59 3kr8A1 LYS 1085 HD3 -0.09 0.13 -0.02 -0.04 1.68 1.65 3kr8A1 LYS 1085 HE2 -0.06 0.03 -0.01 -0.04 2.99 2.92 3kr8A1 LYS 1085 HE3 -0.04 -0.07 -0.00 -0.04 2.99 2.83 3kr8A1 ASP 1086 H -0.16 -0.03 -0.08 -0.55 8.40 7.58 3kr8A1 ASP 1086 HA -0.10 0.21 0.77 -0.75 4.63 4.75 3kr8A1 ASP 1086 HB2 -0.06 0.24 -0.25 -0.04 2.71 2.60 3kr8A1 ASP 1086 HB3 -0.10 -0.17 0.04 -0.04 2.70 2.43 3kr8A1 ARG 1087 H -0.14 0.30 0.08 -0.55 8.46 8.15 3kr8A1 ARG 1087 HA -0.09 0.03 0.55 -0.75 4.34 4.08 3kr8A1 ARG 1087 HB2 -0.17 -0.03 0.06 -0.04 1.90 1.71 3kr8A1 ARG 1087 HB3 -0.11 0.17 -0.06 -0.04 1.80 1.76 3kr8A1 ARG 1087 HG2 -0.10 0.05 -0.09 -0.04 1.67 1.49 3kr8A1 ARG 1087 HG3 -0.15 -0.07 -0.24 -0.04 1.67 1.17 3kr8A1 ARG 1087 HD2 -0.20 0.06 0.16 -0.04 3.22 3.20 3kr8A1 ARG 1087 HD3 -0.15 0.19 -0.14 -0.04 3.22 3.08 3kr8A1 SER 1088 H -0.14 0.00 -0.37 -0.55 8.46 7.41 3kr8A1 SER 1088 HA -0.16 0.28 0.71 -0.75 4.49 4.57 3kr8A1 SER 1088 HB2 -0.09 0.06 0.00 -0.04 3.95 3.88 3kr8A1 SER 1088 HB3 -0.17 -0.01 0.06 -0.04 3.93 3.76 3kr8A1 CYS 1089 H -0.16 0.33 -0.38 -0.55 8.50 7.74 3kr8A1 CYS 1089 HA -0.24 -0.02 0.33 -0.75 4.58 3.89 3kr8A1 CYS 1089 HB2 -0.12 0.06 0.18 -0.04 2.97 3.05 3kr8A1 CYS 1089 HB3 -0.06 0.10 0.16 -0.04 2.97 3.13 3kr8A1 TYR 1090 H -0.08 0.08 0.25 -0.55 8.29 7.99 3kr8A1 TYR 1090 HA -0.01 0.33 0.78 -0.75 4.56 4.92 3kr8A1 TYR 1090 HB2 -0.03 -0.08 0.11 -0.04 3.06 3.03 3kr8A1 TYR 1090 HB3 -0.00 -0.01 0.19 -0.04 2.98 3.12 3kr8A1 TYR 1090 HD2 -0.00 0.12 -0.06 -0.04 7.15 7.16 3kr8A1 TYR 1090 HE2 0.05 0.06 -0.12 -0.04 6.85 6.80 3kr8A1 ILE 1091 H -0.01 -0.12 -0.03 -0.55 8.25 7.53 3kr8A1 ILE 1091 HA 0.08 0.22 0.74 -0.75 4.18 4.46 3kr8A1 ILE 1091 HB -0.03 -0.09 0.12 -0.04 1.89 1.84 3kr8A1 ILE 1091 HG12 0.02 0.07 -0.03 -0.04 1.49 1.51 3kr8A1 ILE 1091 HG13 0.00 -0.10 -0.10 -0.04 1.21 0.97 3kr8A1 ILE 1091 HG23 0.09 0.00 -0.11 -0.04 0.93 0.87 3kr8A1 ILE 1091 HD13 -0.12 0.01 0.00 -0.04 0.88 0.73 3kr8A1 CYS 1092 H 0.05 -0.08 -0.00 -0.55 8.50 7.92 3kr8A1 CYS 1092 HA 0.06 0.05 0.34 -0.75 4.58 4.27 3kr8A1 CYS 1092 HB2 0.08 -0.02 0.09 -0.04 2.97 3.09 3kr8A1 CYS 1092 HB3 0.08 0.15 0.01 -0.04 2.97 3.17 3kr8A1 HIS 1093 H 0.07 0.04 0.18 -0.55 8.41 8.15 3kr8A1 HIS 1093 HA -0.11 0.18 0.52 -0.75 4.63 4.47 3kr8A1 HIS 1093 HB2 -0.03 -0.07 0.15 -0.04 3.26 3.27 3kr8A1 HIS 1093 HB3 -0.07 0.02 -0.00 -0.04 3.20 3.11 3kr8A1 HIS 1093 HD2 -0.00 -0.03 -0.02 -0.04 6.97 6.87 3kr8A1 HIS 1093 HE1 0.01 0.02 -0.02 -0.04 7.75 7.72 3kr8A1 ARG 1094 H -0.44 1.00 0.50 -0.55 8.46 8.97 3kr8A1 ARG 1094 HA -0.29 0.12 0.89 -0.75 4.34 4.30 3kr8A1 ARG 1094 HB2 -1.63 0.04 0.04 -0.04 1.90 0.31 3kr8A1 ARG 1094 HB3 -0.79 -0.02 -0.02 -0.04 1.80 0.93 3kr8A1 ARG 1094 HG2 -0.51 -0.02 -0.01 -0.04 1.67 1.09 3kr8A1 ARG 1094 HG3 -0.21 0.04 -0.18 -0.04 1.67 1.27 3kr8A1 ARG 1094 HD2 -0.38 -0.11 -0.06 -0.04 3.22 2.63 3kr8A1 ARG 1094 HD3 -0.17 0.00 -0.05 -0.04 3.22 2.96 3kr8A1 GLN 1095 H -0.20 0.22 0.21 -0.55 8.47 8.15 3kr8A1 GLN 1095 HA 0.06 0.43 1.05 -0.75 4.36 5.15 3kr8A1 GLN 1095 HB2 -0.03 -0.06 0.06 -0.04 2.15 2.09 3kr8A1 GLN 1095 HB3 0.02 0.01 -0.00 -0.04 2.02 2.01 3kr8A1 GLN 1095 HG2 -0.01 0.07 -0.14 -0.04 2.40 2.27 3kr8A1 GLN 1095 HG3 -0.05 -0.04 -0.38 -0.04 2.39 1.88 3kr8A1 GLN 1095 HE21 0.02 -0.02 -0.12 -0.04 6.97 6.81 3kr8A1 GLN 1095 HE22 0.02 -0.00 -0.15 -0.04 7.69 7.52 3kr8A1 LEU 1096 H 0.14 0.58 0.34 -0.55 8.37 8.88 3kr8A1 LEU 1096 HA 0.08 0.17 0.94 -0.75 4.35 4.79 3kr8A1 LEU 1096 HB2 -0.06 -0.03 -0.04 -0.04 1.64 1.47 3kr8A1 LEU 1096 HB3 0.13 0.05 -0.15 -0.04 1.64 1.63 3kr8A1 LEU 1096 HG 0.03 -0.02 -0.25 -0.04 1.64 1.35 3kr8A1 LEU 1096 HD13 -0.32 0.00 -0.13 -0.04 0.93 0.44 3kr8A1 LEU 1096 HD23 0.05 0.02 -0.23 -0.04 0.89 0.69 3kr8A1 LEU 1097 H 0.20 0.86 0.41 -0.55 8.37 9.28 3kr8A1 LEU 1097 HA 0.16 0.32 1.10 -0.75 4.35 5.19 3kr8A1 LEU 1097 HB2 0.30 -0.00 0.13 -0.04 1.64 2.03 3kr8A1 LEU 1097 HB3 0.18 -0.02 -0.05 -0.04 1.64 1.71 3kr8A1 LEU 1097 HG 0.08 -0.06 -0.15 -0.04 1.64 1.47 3kr8A1 LEU 1097 HD13 -0.01 -0.01 -0.12 -0.04 0.93 0.76 3kr8A1 LEU 1097 HD23 -0.01 0.02 -0.07 -0.04 0.89 0.79 3kr8A1 PHE 1098 H 0.30 0.60 0.24 -0.55 8.34 8.93 3kr8A1 PHE 1098 HA -0.13 0.22 0.78 -0.75 4.62 4.73 3kr8A1 PHE 1098 HB2 0.02 -0.00 -0.03 -0.04 3.15 3.10 3kr8A1 PHE 1098 HB3 0.14 -0.08 0.17 -0.04 3.06 3.24 3kr8A1 PHE 1098 HD2 -0.77 -0.00 -0.17 -0.04 7.28 6.29 3kr8A1 PHE 1098 HE2 -0.45 0.05 -0.20 -0.04 7.38 6.74 3kr8A1 PHE 1098 HZ -0.15 0.03 -0.08 -0.04 7.32 7.07 3kr8A1 CYS 1099 H -0.09 0.94 0.25 -0.55 8.50 9.06 3kr8A1 CYS 1099 HA -0.05 -0.02 0.91 -0.75 4.58 4.67 3kr8A1 CYS 1099 HB2 0.06 0.06 -0.10 -0.04 2.97 2.94 3kr8A1 CYS 1099 HB3 -0.02 0.06 -0.22 -0.04 2.97 2.76 3kr8A1 ARG 1100 H -0.12 0.39 0.39 -0.55 8.46 8.57 3kr8A1 ARG 1100 HA -0.23 0.28 0.95 -0.75 4.34 4.58 3kr8A1 ARG 1100 HB2 -0.07 -0.04 0.15 -0.04 1.90 1.90 3kr8A1 ARG 1100 HB3 -0.27 -0.03 0.21 -0.04 1.80 1.67 3kr8A1 ARG 1100 HG2 -0.02 0.01 -0.18 -0.04 1.67 1.44 3kr8A1 ARG 1100 HG3 -0.04 0.05 -0.02 -0.04 1.67 1.62 3kr8A1 ARG 1100 HD2 0.29 -0.01 -0.04 -0.04 3.22 3.41 3kr8A1 ARG 1100 HD3 0.24 -0.01 -0.07 -0.04 3.22 3.34 3kr8A1 VAL 1101 H -0.23 0.71 0.34 -0.55 8.24 8.51 3kr8A1 VAL 1101 HA -0.26 0.27 1.00 -0.75 4.13 4.39 3kr8A1 VAL 1101 HB -0.40 -0.08 -0.02 -0.04 2.12 1.58 3kr8A1 VAL 1101 HG13 -0.48 0.01 -0.30 -0.04 0.97 0.17 3kr8A1 VAL 1101 HG23 -0.90 0.01 -0.35 -0.04 0.95 -0.33 3kr8A1 THR 1102 H -0.00 0.80 0.27 -0.55 8.28 8.80 3kr8A1 THR 1102 HA -0.12 0.06 0.79 -0.75 4.39 4.37 3kr8A1 THR 1102 HB -0.13 0.03 0.18 -0.04 4.32 4.36 3kr8A1 THR 1102 HG23 -0.23 0.03 -0.17 -0.04 1.22 0.81 3kr8A1 LEU 1103 H -0.17 0.64 0.21 -0.55 8.37 8.50 3kr8A1 LEU 1103 HA -0.08 0.10 0.59 -0.75 4.35 4.20 3kr8A1 LEU 1103 HB2 -0.14 0.19 0.08 -0.04 1.64 1.74 3kr8A1 LEU 1103 HB3 -0.04 -0.09 -0.17 -0.04 1.64 1.30 3kr8A1 LEU 1103 HG -0.29 -0.01 -0.19 -0.04 1.64 1.11 3kr8A1 LEU 1103 HD13 -0.43 -0.02 -0.14 -0.04 0.93 0.30 3kr8A1 LEU 1103 HD23 -0.14 -0.01 -0.24 -0.04 0.89 0.45 3kr8A1 GLY 1104 H -0.20 0.54 0.06 -0.55 8.43 8.28 3kr8A1 GLY 1104 HA2 -0.24 0.11 0.16 -0.51 4.01 3.53 3kr8A1 GLY 1104 HA3 -0.18 -0.02 0.34 -0.51 4.01 3.63 3kr8A1 LYS 1105 H 0.49 0.13 0.13 -0.55 8.42 8.62 3kr8A1 LYS 1105 HA 0.09 0.05 0.61 -0.75 4.32 4.31 3kr8A1 LYS 1105 HB2 0.05 0.01 0.12 -0.04 1.87 2.01 3kr8A1 LYS 1105 HB3 -0.03 0.01 0.26 -0.04 1.79 1.98 3kr8A1 LYS 1105 HG2 0.01 0.01 -0.15 -0.04 1.46 1.30 3kr8A1 LYS 1105 HG3 0.04 -0.05 0.04 -0.04 1.46 1.45 3kr8A1 LYS 1105 HD2 -0.07 -0.06 0.05 -0.04 1.69 1.57 3kr8A1 LYS 1105 HD3 -0.30 0.30 0.15 -0.04 1.68 1.79 3kr8A1 LYS 1105 HE2 -0.20 -0.04 0.02 -0.04 2.99 2.72 3kr8A1 LYS 1105 HE3 -0.78 0.02 -0.06 -0.04 2.99 2.13 3kr8A1 SER 1106 H 0.12 0.15 0.14 -0.55 8.46 8.33 3kr8A1 SER 1106 HA 0.19 0.20 0.72 -0.75 4.49 4.85 3kr8A1 SER 1106 HB2 0.09 0.12 -0.23 -0.04 3.95 3.89 3kr8A1 SER 1106 HB3 0.10 -0.06 -0.08 -0.04 3.93 3.85 3kr8A1 PHE 1107 H 0.21 0.70 0.42 -0.55 8.34 9.11 3kr8A1 PHE 1107 HA -0.11 0.06 0.57 -0.75 4.62 4.39 3kr8A1 PHE 1107 HB2 -0.59 0.06 0.14 -0.04 3.15 2.73 3kr8A1 PHE 1107 HB3 -0.17 -0.05 0.24 -0.04 3.06 3.04 3kr8A1 PHE 1107 HD2 -0.51 -0.02 -0.22 -0.04 7.28 6.50 3kr8A1 PHE 1107 HE2 -0.05 -0.03 -0.04 -0.04 7.38 7.22 3kr8A1 PHE 1107 HZ -0.02 -0.05 0.00 -0.04 7.32 7.22 3kr8A1 LEU 1108 H -0.47 0.15 0.23 -0.55 8.37 7.73 3kr8A1 LEU 1108 HA -0.17 0.09 0.57 -0.75 4.35 4.08 3kr8A1 LEU 1108 HB2 -0.14 -0.03 0.16 -0.04 1.64 1.58 3kr8A1 LEU 1108 HB3 -0.22 -0.01 -0.01 -0.04 1.64 1.36 3kr8A1 LEU 1108 HG -0.08 0.06 0.11 -0.04 1.64 1.68 3kr8A1 LEU 1108 HD13 -0.02 -0.01 -0.00 -0.04 0.93 0.86 3kr8A1 LEU 1108 HD23 -0.05 -0.01 -0.13 -0.04 0.89 0.66 3kr8A1 GLN 1109 H -0.21 0.58 0.37 -0.55 8.47 8.66 3kr8A1 GLN 1109 HA 0.15 0.10 0.86 -0.75 4.36 4.71 3kr8A1 GLN 1109 HB2 0.06 0.03 -0.12 -0.04 2.15 2.08 3kr8A1 GLN 1109 HB3 -0.28 0.00 0.15 -0.04 2.02 1.86 3kr8A1 GLN 1109 HG2 0.41 -0.04 -0.10 -0.04 2.40 2.62 3kr8A1 GLN 1109 HG3 0.26 0.09 -0.19 -0.04 2.39 2.51 3kr8A1 GLN 1109 HE21 0.26 -0.02 -0.04 -0.04 6.97 7.14 3kr8A1 GLN 1109 HE22 0.23 -0.00 -0.10 -0.04 7.69 7.78 3kr8A1 PHE 1110 H 0.40 0.16 0.12 -0.55 8.34 8.47 3kr8A1 PHE 1110 HA 0.03 0.17 0.71 -0.75 4.62 4.77 3kr8A1 PHE 1110 HB2 0.03 -0.02 0.13 -0.04 3.15 3.24 3kr8A1 PHE 1110 HB3 0.03 0.02 0.01 -0.04 3.06 3.08 3kr8A1 PHE 1110 HD2 -0.01 0.01 -0.06 -0.04 7.28 7.17 3kr8A1 PHE 1110 HE2 -0.04 0.01 -0.06 -0.04 7.38 7.25 3kr8A1 PHE 1110 HZ -0.02 -0.00 -0.04 -0.04 7.32 7.21 3kr8A1 SER 1111 H 0.12 0.52 0.08 -0.55 8.46 8.64 3kr8A1 SER 1111 HA 0.14 0.11 0.30 -0.75 4.49 4.28 3kr8A1 SER 1111 HB2 0.16 -0.06 -0.02 -0.04 3.95 3.99 3kr8A1 SER 1111 HB3 0.21 0.16 -0.03 -0.04 3.93 4.23 3kr8A1 ALA 1116 HA -0.21 -0.11 0.15 -0.75 4.34 3.41 3kr8A1 ALA 1116 HB3 -0.07 -0.02 0.07 -0.04 1.41 1.34 3kr8A1 HIS 1117 H -0.23 0.12 0.09 -0.55 8.41 7.85 3kr8A1 HIS 1117 HA -0.15 0.12 0.79 -0.75 4.63 4.63 3kr8A1 HIS 1117 HB2 -0.15 -0.02 0.00 -0.04 3.26 3.06 3kr8A1 HIS 1117 HB3 -0.11 0.04 0.08 -0.04 3.20 3.18 3kr8A1 HIS 1117 HD2 -0.01 -0.01 0.01 -0.04 6.97 6.91 3kr8A1 HIS 1117 HE1 -0.02 -0.04 -0.05 -0.04 7.75 7.60 3kr8A1 SER 1118 H -0.09 0.06 0.01 -0.55 8.46 7.90 3kr8A1 SER 1118 HA -0.42 0.10 0.48 -0.75 4.49 3.89 3kr8A1 SER 1118 HB2 0.07 0.11 -0.31 -0.04 3.95 3.78 3kr8A1 SER 1118 HB3 0.26 -0.08 -0.24 -0.04 3.93 3.83 3kr8A1 PRO 1119 HA -0.18 0.07 0.42 -0.51 4.44 4.24 3kr8A1 PRO 1119 HB2 -0.34 0.04 -0.04 -0.04 2.28 1.90 3kr8A1 PRO 1119 HB3 -0.49 0.01 0.05 -0.04 2.02 1.55 3kr8A1 PRO 1119 HG2 -0.70 -0.01 0.04 -0.04 2.03 1.33 3kr8A1 PRO 1119 HG3 -0.63 0.05 0.03 -0.04 2.03 1.43 3kr8A1 PRO 1119 HD2 -0.07 0.06 0.06 -0.04 3.68 3.69 3kr8A1 PRO 1119 HD3 -0.24 0.19 0.09 -0.04 3.65 3.65 3kr8A1 PRO 1120 HA -0.02 -0.02 0.47 -0.51 4.44 4.36 3kr8A1 PRO 1120 HB2 0.03 0.01 0.04 -0.04 2.28 2.33 3kr8A1 PRO 1120 HB3 -0.01 0.00 0.09 -0.04 2.02 2.06 3kr8A1 PRO 1120 HG2 -0.03 0.01 0.08 -0.04 2.03 2.05 3kr8A1 PRO 1120 HG3 -0.05 0.03 0.09 -0.04 2.03 2.06 3kr8A1 PRO 1120 HD2 -0.09 0.05 0.21 -0.04 3.68 3.81 3kr8A1 PRO 1120 HD3 -0.08 0.19 0.14 -0.04 3.65 3.86 3kr8A1 GLY 1121 H -0.04 0.09 0.19 -0.55 8.43 8.13 3kr8A1 GLY 1121 HA2 -0.12 -0.02 0.36 -0.51 4.01 3.71 3kr8A1 GLY 1121 HA3 -0.10 0.03 0.37 -0.51 4.01 3.80 3kr8A1 HIS 1122 H 0.01 0.35 -0.16 -0.55 8.41 8.07 3kr8A1 HIS 1122 HA -0.16 0.16 0.92 -0.75 4.63 4.79 3kr8A1 HIS 1122 HB2 0.01 0.14 -0.02 -0.04 3.26 3.35 3kr8A1 HIS 1122 HB3 0.06 -0.03 0.21 -0.04 3.20 3.41 3kr8A1 HIS 1122 HD2 0.11 -0.07 -0.59 -0.04 6.97 6.38 3kr8A1 HIS 1122 HE1 0.18 -0.07 -0.08 -0.04 7.75 7.74 3kr8A1 HIS 1123 H 0.12 0.77 0.38 -0.55 8.41 9.13 3kr8A1 HIS 1123 HA 0.07 0.14 1.03 -0.75 4.63 5.12 3kr8A1 HIS 1123 HB2 -0.01 0.30 -0.04 -0.04 3.26 3.47 3kr8A1 HIS 1123 HB3 -0.01 -0.07 0.02 -0.04 3.20 3.10 3kr8A1 HIS 1123 HD2 -0.02 -0.03 -0.05 -0.04 6.97 6.82 3kr8A1 HIS 1123 HE1 -0.09 0.10 -0.11 -0.04 7.75 7.61 3kr8A1 SER 1124 H 0.19 0.27 0.30 -0.55 8.46 8.68 3kr8A1 SER 1124 HA 0.18 0.06 0.56 -0.75 4.49 4.53 3kr8A1 SER 1124 HB2 0.05 0.05 0.15 -0.04 3.95 4.16 3kr8A1 SER 1124 HB3 0.05 0.16 -0.03 -0.04 3.93 4.07 3kr8A1 VAL 1125 H 0.06 0.64 0.37 -0.55 8.24 8.75 3kr8A1 VAL 1125 HA 0.09 0.16 1.07 -0.75 4.13 4.70 3kr8A1 VAL 1125 HB 0.00 -0.04 0.09 -0.04 2.12 2.13 3kr8A1 VAL 1125 HG13 -0.33 0.01 -0.25 -0.04 0.97 0.36 3kr8A1 VAL 1125 HG23 0.12 0.01 -0.13 -0.04 0.95 0.91 3kr8A1 THR 1126 H -0.05 0.67 0.17 -0.55 8.28 8.52 3kr8A1 THR 1126 HA -0.27 0.17 1.06 -0.75 4.39 4.59 3kr8A1 THR 1126 HB -0.11 -0.03 0.02 -0.04 4.32 4.16 3kr8A1 THR 1126 HG23 -0.34 -0.01 -0.25 -0.04 1.22 0.57 3kr8A1 GLY 1127 H -0.40 0.80 0.32 -0.55 8.43 8.61 3kr8A1 GLY 1127 HA2 -0.34 0.19 0.86 -0.51 4.01 4.21 3kr8A1 GLY 1127 HA3 -0.05 -0.08 0.36 -0.51 4.01 3.73 3kr8A1 ARG 1128 H -0.22 0.74 0.28 -0.55 8.46 8.71 3kr8A1 ARG 1128 HA -0.15 0.11 0.82 -0.75 4.34 4.37 3kr8A1 ARG 1128 HB2 -0.54 -0.02 0.11 -0.04 1.90 1.41 3kr8A1 ARG 1128 HB3 -0.30 0.09 -0.03 -0.04 1.80 1.52 3kr8A1 ARG 1128 HG2 -0.24 0.00 -0.04 -0.04 1.67 1.36 3kr8A1 ARG 1128 HG3 -0.32 -0.03 -0.15 -0.04 1.67 1.13 3kr8A1 ARG 1128 HD2 -0.36 -0.02 -0.06 -0.04 3.22 2.74 3kr8A1 ARG 1128 HD3 -1.01 -0.04 -0.14 -0.04 3.22 2.00 3kr8A1 PRO 1129 HA 0.05 0.10 0.58 -0.51 4.44 4.67 3kr8A1 PRO 1129 HB2 0.02 0.15 -0.00 -0.04 2.28 2.41 3kr8A1 PRO 1129 HB3 0.04 -0.11 0.07 -0.04 2.02 1.98 3kr8A1 PRO 1129 HG2 0.01 0.40 -0.19 -0.04 2.03 2.22 3kr8A1 PRO 1129 HG3 0.02 0.15 -0.34 -0.04 2.03 1.81 3kr8A1 PRO 1129 HD2 -0.03 0.10 0.12 -0.04 3.68 3.82 3kr8A1 PRO 1129 HD3 -0.05 0.08 0.15 -0.04 3.65 3.78 3kr8A1 SER 1130 H 0.07 0.42 0.16 -0.55 8.46 8.56 3kr8A1 SER 1130 HA 0.08 0.18 0.66 -0.75 4.49 4.66 3kr8A1 SER 1130 HB2 0.16 -0.00 0.12 -0.04 3.95 4.19 3kr8A1 SER 1130 HB3 0.18 -0.05 -0.07 -0.04 3.93 3.94 3kr8A1 VAL 1131 H 0.04 0.06 -0.08 -0.55 8.24 7.71 3kr8A1 VAL 1131 HA 0.04 0.20 0.63 -0.75 4.13 4.24 3kr8A1 VAL 1131 HB 0.04 -0.13 0.12 -0.04 2.12 2.10 3kr8A1 VAL 1131 HG13 0.02 0.01 -0.07 -0.04 0.97 0.89 3kr8A1 VAL 1131 HG23 0.04 0.01 -0.14 -0.04 0.95 0.83 3kr8A1 ASN 1132 H 0.03 0.11 0.13 -0.55 8.53 8.25 3kr8A1 ASN 1132 HA 0.01 0.09 0.69 -0.75 4.76 4.79 3kr8A1 ASN 1132 HB2 0.01 0.03 0.16 -0.04 2.88 3.04 3kr8A1 ASN 1132 HB3 0.01 0.02 0.22 -0.04 2.79 3.00 3kr8A1 ASN 1132 HD21 -0.07 0.14 0.00 -0.04 7.03 7.05 3kr8A1 ASN 1132 HD22 -0.03 -0.03 0.06 -0.04 7.74 7.69 3kr8A1 GLY 1133 H 0.01 0.23 0.23 -0.55 8.43 8.35 3kr8A1 GLY 1133 HA2 0.02 0.14 0.29 -0.51 4.01 3.95 3kr8A1 GLY 1133 HA3 0.01 0.05 0.31 -0.51 4.01 3.86 3kr8A1 LEU 1134 H -0.01 -0.06 -0.26 -0.55 8.37 7.49 3kr8A1 LEU 1134 HA -0.00 0.25 0.76 -0.75 4.35 4.60 3kr8A1 LEU 1134 HB2 -0.04 -0.06 0.03 -0.04 1.64 1.53 3kr8A1 LEU 1134 HB3 -0.03 0.04 0.11 -0.04 1.64 1.72 3kr8A1 LEU 1134 HG -0.02 -0.08 -0.03 -0.04 1.64 1.47 3kr8A1 LEU 1134 HD13 -0.03 0.00 0.02 -0.04 0.93 0.88 3kr8A1 LEU 1134 HD23 -0.01 0.04 -0.09 -0.04 0.89 0.80 3kr8A1 ALA 1135 H -0.01 0.14 -0.24 -0.55 8.40 7.75 3kr8A1 ALA 1135 HA -0.01 -0.02 0.48 -0.75 4.34 4.03 3kr8A1 ALA 1135 HB3 0.02 0.02 0.10 -0.04 1.41 1.50 3kr8A1 LEU 1136 H 0.05 0.01 0.22 -0.55 8.37 8.09 3kr8A1 LEU 1136 HA 0.04 0.23 0.88 -0.75 4.35 4.76 3kr8A1 LEU 1136 HB2 0.11 -0.15 0.10 -0.04 1.64 1.66 3kr8A1 LEU 1136 HB3 0.11 -0.05 0.19 -0.04 1.64 1.85 3kr8A1 LEU 1136 HG 0.05 0.02 0.01 -0.04 1.64 1.69 3kr8A1 LEU 1136 HD13 0.10 0.01 -0.07 -0.04 0.93 0.93 3kr8A1 LEU 1136 HD23 0.05 0.04 -0.07 -0.04 0.89 0.87 3kr8A1 ALA 1137 H 0.05 0.09 0.20 -0.55 8.40 8.20 3kr8A1 ALA 1137 HA -0.08 0.27 0.59 -0.75 4.34 4.37 3kr8A1 ALA 1137 HB3 -0.18 0.01 0.10 -0.04 1.41 1.30 3kr8A1 GLU 1138 H -0.17 0.58 0.42 -0.55 8.60 8.88 3kr8A1 GLU 1138 HA 0.13 0.15 0.93 -0.75 4.29 4.74 3kr8A1 GLU 1138 HB2 0.21 -0.04 0.14 -0.04 2.09 2.35 3kr8A1 GLU 1138 HB3 0.25 0.04 0.13 -0.04 1.99 2.36 3kr8A1 GLU 1138 HG2 0.19 -0.04 0.07 -0.04 2.34 2.51 3kr8A1 GLU 1138 HG3 0.12 0.08 -0.21 -0.04 2.34 2.29 3kr8A1 TYR 1139 H 0.27 0.72 0.41 -0.55 8.29 9.14 3kr8A1 TYR 1139 HA -0.04 0.26 1.13 -0.75 4.56 5.16 3kr8A1 TYR 1139 HB2 0.07 -0.06 -0.05 -0.04 3.06 2.97 3kr8A1 TYR 1139 HB3 -0.03 0.08 -0.05 -0.04 2.98 2.94 3kr8A1 TYR 1139 HD2 0.03 0.04 -0.22 -0.04 7.15 6.95 3kr8A1 TYR 1139 HE2 0.02 -0.00 -0.16 -0.04 6.85 6.66 3kr8A1 VAL 1140 H -0.03 0.67 0.35 -0.55 8.24 8.69 3kr8A1 VAL 1140 HA -0.27 0.32 0.95 -0.75 4.13 4.37 3kr8A1 VAL 1140 HB -0.28 -0.03 0.07 -0.04 2.12 1.83 3kr8A1 VAL 1140 HG13 -0.81 0.02 -0.38 -0.04 0.97 -0.24 3kr8A1 VAL 1140 HG23 -0.89 -0.04 -0.32 -0.04 0.95 -0.34 3kr8A1 ILE 1141 H -0.18 0.56 0.27 -0.55 8.25 8.35 3kr8A1 ILE 1141 HA -0.16 0.23 0.95 -0.75 4.18 4.45 3kr8A1 ILE 1141 HB -0.05 -0.03 0.15 -0.04 1.89 1.91 3kr8A1 ILE 1141 HG12 0.02 0.09 0.00 -0.04 1.49 1.56 3kr8A1 ILE 1141 HG13 -0.06 -0.12 -0.36 -0.04 1.21 0.63 3kr8A1 ILE 1141 HG23 -0.11 0.04 -0.11 -0.04 0.93 0.71 3kr8A1 ILE 1141 HD13 -0.17 0.01 -0.24 -0.04 0.88 0.44 3kr8A1 TYR 1142 H 0.07 0.24 0.13 -0.55 8.29 8.17 3kr8A1 TYR 1142 HA 0.02 0.17 0.83 -0.75 4.56 4.82 3kr8A1 TYR 1142 HB2 0.02 -0.09 -0.03 -0.04 3.06 2.91 3kr8A1 TYR 1142 HB3 -0.02 0.33 0.02 -0.04 2.98 3.26 3kr8A1 TYR 1142 HD2 0.00 0.15 -0.16 -0.04 7.15 7.11 3kr8A1 TYR 1142 HE2 0.00 -0.01 -0.37 -0.04 6.85 6.43 3kr8A1 ARG 1143 H 0.05 0.16 0.00 -0.55 8.46 8.12 3kr8A1 ARG 1143 HA 0.08 0.20 0.85 -0.75 4.34 4.71 3kr8A1 ARG 1143 HB2 0.06 0.03 0.12 -0.04 1.90 2.07 3kr8A1 ARG 1143 HB3 0.06 -0.10 0.01 -0.04 1.80 1.72 3kr8A1 ARG 1143 HG2 0.07 -0.01 0.02 -0.04 1.67 1.72 3kr8A1 ARG 1143 HG3 0.10 0.16 -0.17 -0.04 1.67 1.72 3kr8A1 ARG 1143 HD2 0.11 0.01 -0.04 -0.04 3.22 3.26 3kr8A1 ARG 1143 HD3 0.06 -0.01 -0.00 -0.04 3.22 3.23 3kr8A1 GLY 1144 H 0.09 0.18 -0.03 -0.55 8.43 8.12 3kr8A1 GLY 1144 HA2 0.12 0.02 0.18 -0.51 4.01 3.82 3kr8A1 GLY 1144 HA3 0.18 0.26 0.04 -0.51 4.01 3.98 3kr8A1 GLU 1145 H 0.08 0.03 -0.32 -0.55 8.60 7.85 3kr8A1 GLU 1145 HA 0.13 0.11 0.37 -0.75 4.29 4.16 3kr8A1 GLU 1145 HB2 0.03 0.00 -0.06 -0.04 2.09 2.03 3kr8A1 GLU 1145 HB3 0.04 0.13 0.06 -0.04 1.99 2.18 3kr8A1 GLU 1145 HG2 0.05 0.03 0.02 -0.04 2.34 2.40 3kr8A1 GLU 1145 HG3 0.08 0.00 0.02 -0.04 2.34 2.40 3kr8A1 GLN 1146 H 0.04 0.39 -0.45 -0.55 8.47 7.91 3kr8A1 GLN 1146 HA 0.00 0.12 0.67 -0.75 4.36 4.40 3kr8A1 GLN 1146 HB2 -0.02 0.09 0.14 -0.04 2.15 2.31 3kr8A1 GLN 1146 HB3 -0.06 0.07 0.20 -0.04 2.02 2.19 3kr8A1 GLN 1146 HG2 -0.11 -0.02 0.01 -0.04 2.40 2.23 3kr8A1 GLN 1146 HG3 -0.04 -0.11 -0.09 -0.04 2.39 2.10 3kr8A1 GLN 1146 HE21 0.06 0.34 0.12 -0.04 6.97 7.44 3kr8A1 GLN 1146 HE22 -0.05 0.32 0.15 -0.04 7.69 8.07 3kr8A1 ALA 1147 H 0.10 0.46 -0.19 -0.55 8.40 8.23 3kr8A1 ALA 1147 HA -0.16 0.28 0.78 -0.75 4.34 4.49 3kr8A1 ALA 1147 HB3 -0.47 -0.03 -0.08 -0.04 1.41 0.80 3kr8A1 TYR 1148 H -0.20 0.60 0.26 -0.55 8.29 8.39 3kr8A1 TYR 1148 HA 0.05 0.21 0.75 -0.75 4.56 4.81 3kr8A1 TYR 1148 HB2 -0.44 0.06 -0.03 -0.04 3.06 2.61 3kr8A1 TYR 1148 HB3 -0.36 -0.10 0.13 -0.04 2.98 2.62 3kr8A1 TYR 1148 HD2 0.08 -0.01 -0.20 -0.04 7.15 6.99 3kr8A1 TYR 1148 HE2 0.01 0.00 -0.13 -0.04 6.85 6.69 3kr8A1 PRO 1149 HA -0.03 0.03 0.47 -0.51 4.44 4.40 3kr8A1 PRO 1149 HB2 -0.22 0.02 -0.01 -0.04 2.28 2.03 3kr8A1 PRO 1149 HB3 -0.19 -0.00 -0.08 -0.04 2.02 1.71 3kr8A1 PRO 1149 HG2 -0.52 0.06 0.00 -0.04 2.03 1.53 3kr8A1 PRO 1149 HG3 -0.44 0.10 -0.16 -0.04 2.03 1.48 3kr8A1 PRO 1149 HD2 -1.03 0.11 0.06 -0.04 3.68 2.77 3kr8A1 PRO 1149 HD3 -0.22 0.13 0.03 -0.04 3.65 3.54 3kr8A1 GLU 1150 H -0.06 0.21 0.41 -0.55 8.60 8.62 3kr8A1 GLU 1150 HA -0.05 0.08 0.26 -0.75 4.29 3.82 3kr8A1 GLU 1150 HB2 -0.11 0.17 0.25 -0.04 2.09 2.36 3kr8A1 GLU 1150 HB3 -0.65 -0.05 0.05 -0.04 1.99 1.29 3kr8A1 GLU 1150 HG2 0.19 0.02 0.11 -0.04 2.34 2.62 3kr8A1 GLU 1150 HG3 -0.05 -0.02 0.09 -0.04 2.34 2.32 3kr8A1 TYR 1151 H 0.10 0.44 0.13 -0.55 8.29 8.41 3kr8A1 TYR 1151 HA 0.02 0.42 1.21 -0.75 4.56 5.45 3kr8A1 TYR 1151 HB2 0.17 -0.10 0.09 -0.04 3.06 3.18 3kr8A1 TYR 1151 HB3 0.04 0.01 -0.03 -0.04 2.98 2.96 3kr8A1 TYR 1151 HD2 0.07 0.06 -0.12 -0.04 7.15 7.12 3kr8A1 TYR 1151 HE2 0.01 -0.03 -0.10 -0.04 6.85 6.69 3kr8A1 LEU 1152 H 0.08 0.52 0.22 -0.55 8.37 8.63 3kr8A1 LEU 1152 HA 0.07 0.20 0.83 -0.75 4.35 4.70 3kr8A1 LEU 1152 HB2 -0.01 0.04 -0.00 -0.04 1.64 1.62 3kr8A1 LEU 1152 HB3 0.02 -0.06 0.11 -0.04 1.64 1.67 3kr8A1 LEU 1152 HG 0.03 -0.01 -0.30 -0.04 1.64 1.31 3kr8A1 LEU 1152 HD13 0.01 0.03 -0.09 -0.04 0.93 0.84 3kr8A1 LEU 1152 HD23 -0.00 -0.01 -0.11 -0.04 0.89 0.72 3kr8A1 ILE 1153 H 0.08 0.69 0.25 -0.55 8.25 8.72 3kr8A1 ILE 1153 HA 0.01 0.25 1.09 -0.75 4.18 4.77 3kr8A1 ILE 1153 HB -0.02 -0.03 0.09 -0.04 1.89 1.89 3kr8A1 ILE 1153 HG12 -0.10 0.00 -0.11 -0.04 1.49 1.24 3kr8A1 ILE 1153 HG13 0.08 -0.07 -0.32 -0.04 1.21 0.86 3kr8A1 ILE 1153 HG23 -0.15 0.00 -0.17 -0.04 0.93 0.57 3kr8A1 ILE 1153 HD13 -0.07 -0.00 -0.17 -0.04 0.88 0.60 3kr8A1 THR 1154 H 0.03 0.71 0.37 -0.55 8.28 8.85 3kr8A1 THR 1154 HA 0.03 0.40 1.13 -0.75 4.39 5.20 3kr8A1 THR 1154 HB 0.00 -0.10 0.11 -0.04 4.32 4.29 3kr8A1 THR 1154 HG23 -0.05 0.01 -0.08 -0.04 1.22 1.07 3kr8A1 TYR 1155 H -0.27 0.76 0.42 -0.55 8.29 8.65 3kr8A1 TYR 1155 HA -0.13 0.12 0.97 -0.75 4.56 4.76 3kr8A1 TYR 1155 HB2 -0.12 0.07 -0.11 -0.04 3.06 2.86 3kr8A1 TYR 1155 HB3 -0.19 -0.06 -0.45 -0.04 2.98 2.23 3kr8A1 TYR 1155 HD2 -0.12 0.04 -0.50 -0.04 7.15 6.53 3kr8A1 TYR 1155 HE2 -0.18 -0.01 -0.36 -0.04 6.85 6.26 3kr8A1 GLN 1156 H 0.08 0.53 0.32 -0.55 8.47 8.86 3kr8A1 GLN 1156 HA -0.13 0.20 0.78 -0.75 4.36 4.46 3kr8A1 GLN 1156 HB2 0.05 -0.13 0.04 -0.04 2.15 2.07 3kr8A1 GLN 1156 HB3 0.06 0.24 -0.02 -0.04 2.02 2.26 3kr8A1 GLN 1156 HG2 0.08 0.17 -0.36 -0.04 2.40 2.24 3kr8A1 GLN 1156 HG3 -0.15 -0.18 -0.34 -0.04 2.39 1.68 3kr8A1 GLN 1156 HE21 0.13 -0.13 0.04 -0.04 6.97 6.97 3kr8A1 GLN 1156 HE22 0.19 0.47 0.03 -0.04 7.69 8.34 3kr8A1 ILE 1157 H -0.01 0.25 0.10 -0.55 8.25 8.04 3kr8A1 ILE 1157 HA -0.07 0.06 0.76 -0.75 4.18 4.17 3kr8A1 ILE 1157 HB -0.30 0.03 -0.11 -0.04 1.89 1.47 3kr8A1 ILE 1157 HG12 -0.10 0.05 0.05 -0.04 1.49 1.45 3kr8A1 ILE 1157 HG13 0.04 -0.07 -0.10 -0.04 1.21 1.05 3kr8A1 ILE 1157 HG23 -0.72 0.02 -0.09 -0.04 0.93 0.09 3kr8A1 ILE 1157 HD13 -0.10 0.04 -0.21 -0.04 0.88 0.58 3kr8A1 MET 1158 H 0.06 0.44 0.25 -0.55 8.47 8.68 3kr8A1 MET 1158 HA 0.08 0.13 0.78 -0.75 4.52 4.75 3kr8A1 MET 1158 HB2 0.05 0.01 -0.04 -0.04 2.15 2.13 3kr8A1 MET 1158 HB3 0.01 0.07 -0.12 -0.04 2.03 1.95 3kr8A1 MET 1158 HG2 0.04 0.04 -0.10 -0.04 2.63 2.57 3kr8A1 MET 1158 HG3 0.07 -0.09 -0.26 -0.04 2.56 2.24 3kr8A1 MET 1158 HE3 0.01 0.01 -0.08 -0.04 2.10 2.00 3kr8A1 ARG 1159 H -0.29 0.10 0.15 -0.55 8.46 7.87 3kr8A1 ARG 1159 HA -0.49 0.18 0.46 -0.75 4.34 3.73 3kr8A1 ARG 1159 HB2 -1.35 -0.02 0.15 -0.04 1.90 0.64 3kr8A1 ARG 1159 HB3 -0.39 -0.06 0.12 -0.04 1.80 1.44 3kr8A1 ARG 1159 HG2 -0.22 0.25 -0.04 -0.04 1.67 1.62 3kr8A1 ARG 1159 HG3 -0.42 -0.01 0.08 -0.04 1.67 1.27 3kr8A1 ARG 1159 HD2 -0.17 -0.03 -0.02 -0.04 3.22 2.96 3kr8A1 ARG 1159 HD3 -0.12 -0.02 0.01 -0.04 3.22 3.06 3kr8A1 PRO 1160 HA -0.02 0.05 0.56 -0.51 4.44 4.51 3kr8A1 PRO 1160 HB2 -0.01 -0.01 -0.08 -0.04 2.28 2.14 3kr8A1 PRO 1160 HB3 -0.01 0.00 0.05 -0.04 2.02 2.03 3kr8A1 PRO 1160 HG2 0.03 0.02 -0.06 -0.04 2.03 1.98 3kr8A1 PRO 1160 HG3 0.04 -0.07 0.00 -0.04 2.03 1.97 3kr8A1 PRO 1160 HD2 -0.01 0.05 0.17 -0.04 3.68 3.86 3kr8A1 PRO 1160 HD3 0.09 0.38 0.23 -0.04 3.65 4.30 3kr8A1 GLU 1161 H -0.03 0.14 0.03 -0.55 8.60 8.21 3kr8A1 GLU 1161 HA -0.04 0.20 0.51 -0.75 4.29 4.21 3kr8A1 GLU 1161 HB2 -0.02 -0.01 0.07 -0.04 2.09 2.10 3kr8A1 GLU 1161 HB3 -0.02 0.02 0.05 -0.04 1.99 2.00 3kr8A1 GLU 1161 HG2 -0.04 0.08 -0.12 -0.04 2.34 2.23 3kr8A1 GLU 1161 HG3 -0.02 -0.02 0.01 -0.04 2.34 2.27