============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 43 rings ring int. center anis. iso. HIS 3 0.900 46.700 37.312 47.297 -99.200 -91.000 PHE 10 1.000 46.094 40.527 65.831 -99.200 -91.000 PHE 19 1.000 52.160 41.894 63.810 -99.200 -91.000 PHE 20 1.000 48.904 41.977 55.610 -99.200 -91.000 TYR 23 0.840 48.640 29.194 58.446 -99.200 -91.000 PHE 24 1.000 54.553 31.267 51.264 -99.200 -91.000 PHE 31 1.000 52.618 29.147 43.707 -99.200 -91.000 HIS 35 0.900 62.734 28.442 42.515 -99.200 -91.000 TYR 38 0.840 72.795 21.688 44.804 -99.200 -91.000 HIS 48 0.900 60.694 35.478 50.021 -99.200 -91.000 PHE 60 1.000 49.254 50.615 50.929 -99.200 -91.000 PHE 72 1.000 64.945 39.410 47.584 -99.200 -91.000 PHE 97 1.000 51.648 51.368 56.192 -99.200 -91.000 PHE 99 1.000 59.189 44.763 52.637 -99.200 -91.000 PHE 104 1.000 56.543 31.642 63.156 -99.200 -91.000 TRP 108 1.040 62.755 35.859 63.505 -99.200 -91.000 TRP6 108 1.020 63.426 36.095 65.755 -99.200 -91.000 HIS 111 0.900 62.566 33.457 54.814 -99.200 -91.000 TYR 142 0.840 62.373 27.966 30.849 -99.200 -91.000 HIS 144 0.900 72.972 29.872 32.948 -99.200 -91.000 TRP 146 1.040 67.752 20.086 34.568 -99.200 -91.000 TRP6 146 1.020 65.545 19.768 35.363 -99.200 -91.000 HIS 151 0.900 67.245 20.389 38.671 -99.200 -91.000 PHE 156 1.000 58.312 28.886 40.143 -99.200 -91.000 TRP 158 1.040 54.568 32.194 34.248 -99.200 -91.000 TRP6 158 1.020 52.652 33.582 34.076 -99.200 -91.000 TRP 163 1.040 62.741 37.444 18.848 -99.200 -91.000 TRP6 163 1.020 60.642 36.854 19.768 -99.200 -91.000 TYR 185 0.840 48.107 34.037 42.975 -99.200 -91.000 HIS 188 0.900 51.343 32.084 40.332 -99.200 -91.000 PHE 196 1.000 62.837 38.973 40.253 -99.200 -91.000 PHE 212 1.000 75.597 36.645 37.602 -99.200 -91.000 PHE 215 1.000 73.278 41.517 48.441 -99.200 -91.000 PHE 220 1.000 58.119 43.993 41.377 -99.200 -91.000 PHE 222 1.000 50.068 44.838 40.416 -99.200 -91.000 TYR 223 0.840 53.524 50.856 36.858 -99.200 -91.000 TRP 232 1.040 54.705 41.081 24.122 -99.200 -91.000 TRP6 232 1.020 56.043 39.805 22.634 -99.200 -91.000 TYR 234 0.840 63.839 46.471 26.540 -99.200 -91.000 PHE 247 1.000 73.294 41.129 34.042 -99.200 -91.000 PHE 254 1.000 56.296 45.439 26.713 -99.200 -91.000 HIS 257 0.900 45.626 45.730 24.753 -99.200 -91.000 PHE 267 1.000 67.378 40.988 39.706 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3kg8B1 LYS 944 HA 0.03 0.06 0.40 -0.75 4.32 4.06 3kg8B1 LYS 944 HB2 0.00 -0.06 0.05 -0.04 1.87 1.82 3kg8B1 LYS 944 HB3 -0.00 0.04 -0.14 -0.04 1.79 1.65 3kg8B1 LYS 944 HG2 0.03 -0.01 -0.04 -0.04 1.46 1.41 3kg8B1 LYS 944 HG3 0.04 -0.04 0.05 -0.04 1.46 1.47 3kg8B1 LYS 944 HD2 0.01 -0.03 -0.01 -0.04 1.69 1.62 3kg8B1 LYS 944 HD3 0.01 0.04 -0.02 -0.04 1.68 1.68 3kg8B1 LYS 944 HE2 0.05 -0.01 0.01 -0.04 2.99 2.99 3kg8B1 LYS 944 HE3 0.04 -0.02 0.01 -0.04 2.99 2.99 3kg8B1 LEU 945 H 0.04 0.29 0.17 -0.55 8.37 8.33 3kg8B1 LEU 945 HA 0.03 0.06 0.54 -0.75 4.35 4.22 3kg8B1 LEU 945 HB2 0.07 -0.02 -0.01 -0.04 1.64 1.64 3kg8B1 LEU 945 HB3 0.06 -0.00 0.04 -0.04 1.64 1.69 3kg8B1 LEU 945 HG 0.05 0.08 0.05 -0.04 1.64 1.78 3kg8B1 LEU 945 HD13 0.08 -0.03 -0.11 -0.04 0.93 0.83 3kg8B1 LEU 945 HD23 0.04 -0.01 0.03 -0.04 0.89 0.91 3kg8B1 HIS 946 H 0.05 0.41 -0.06 -0.55 8.41 8.27 3kg8B1 HIS 946 HA -0.12 0.24 0.64 -0.75 4.63 4.64 3kg8B1 HIS 946 HB2 -0.09 0.17 -0.27 -0.04 3.26 3.03 3kg8B1 HIS 946 HB3 -0.09 -0.16 -0.03 -0.04 3.20 2.88 3kg8B1 HIS 946 HD2 -0.14 0.13 0.03 -0.04 6.97 6.95 3kg8B1 HIS 946 HE1 -0.20 -0.07 -0.07 -0.04 7.75 7.37 3kg8B1 PRO 947 HA -0.12 0.13 0.40 -0.51 4.44 4.35 3kg8B1 PRO 947 HB2 -0.71 -0.04 -0.07 -0.04 2.28 1.42 3kg8B1 PRO 947 HB3 -0.16 0.02 0.09 -0.04 2.02 1.93 3kg8B1 PRO 947 HG2 -0.98 -0.02 -0.10 -0.04 2.03 0.90 3kg8B1 PRO 947 HG3 -0.35 0.05 0.04 -0.04 2.03 1.72 3kg8B1 PRO 947 HD2 -1.74 0.15 0.11 -0.04 3.68 2.15 3kg8B1 PRO 947 HD3 -0.56 0.22 0.13 -0.04 3.65 3.40 3kg8B1 LEU 948 H 0.43 0.01 -0.67 -0.55 8.37 7.60 3kg8B1 LEU 948 HA 0.06 0.19 0.73 -0.75 4.35 4.57 3kg8B1 LEU 948 HB2 0.18 0.02 -0.08 -0.04 1.64 1.72 3kg8B1 LEU 948 HB3 0.13 -0.00 -0.02 -0.04 1.64 1.71 3kg8B1 LEU 948 HG 0.36 -0.04 -0.22 -0.04 1.64 1.71 3kg8B1 LEU 948 HD13 0.16 -0.00 -0.19 -0.04 0.93 0.85 3kg8B1 LEU 948 HD23 0.17 0.01 -0.08 -0.04 0.89 0.96 3kg8B1 ILE 949 H 0.10 0.47 -0.13 -0.55 8.25 8.13 3kg8B1 ILE 949 HA 0.03 0.12 0.92 -0.75 4.18 4.49 3kg8B1 ILE 949 HB 0.04 -0.02 -0.05 -0.04 1.89 1.81 3kg8B1 ILE 949 HG12 -0.02 0.06 -0.25 -0.04 1.49 1.24 3kg8B1 ILE 949 HG13 -0.08 -0.20 -0.60 -0.04 1.21 0.28 3kg8B1 ILE 949 HG23 0.15 -0.02 -0.22 -0.04 0.93 0.81 3kg8B1 ILE 949 HD13 -0.33 0.04 -0.23 -0.04 0.88 0.32 3kg8B1 ASN 950 H -0.10 0.25 0.39 -0.55 8.53 8.54 3kg8B1 ASN 950 HA 0.03 0.15 0.89 -0.75 4.76 5.07 3kg8B1 ASN 950 HB2 -0.32 -0.08 0.22 -0.04 2.88 2.65 3kg8B1 ASN 950 HB3 0.01 0.00 0.02 -0.04 2.79 2.78 3kg8B1 ASN 950 HD21 0.15 -0.00 0.03 -0.04 7.03 7.17 3kg8B1 ASN 950 HD22 0.16 0.00 0.01 -0.04 7.74 7.87 3kg8B1 GLN 951 H -0.03 0.46 0.32 -0.55 8.47 8.68 3kg8B1 GLN 951 HA 0.06 0.23 1.04 -0.75 4.36 4.94 3kg8B1 GLN 951 HB2 0.07 0.07 0.08 -0.04 2.15 2.33 3kg8B1 GLN 951 HB3 0.06 -0.04 -0.15 -0.04 2.02 1.85 3kg8B1 GLN 951 HG2 0.02 -0.08 -0.07 -0.04 2.40 2.24 3kg8B1 GLN 951 HG3 0.06 0.00 -0.45 -0.04 2.39 1.96 3kg8B1 GLN 951 HE21 -0.03 -0.01 -0.08 -0.04 6.97 6.81 3kg8B1 GLN 951 HE22 0.04 -0.04 -0.10 -0.04 7.69 7.55 3kg8B1 LYS 952 H 0.05 0.23 0.22 -0.55 8.42 8.37 3kg8B1 LYS 952 HA -0.19 0.26 0.96 -0.75 4.32 4.60 3kg8B1 LYS 952 HB2 0.05 0.01 0.08 -0.04 1.87 1.97 3kg8B1 LYS 952 HB3 -0.01 -0.04 0.15 -0.04 1.79 1.85 3kg8B1 LYS 952 HG2 -0.20 -0.08 -0.22 -0.04 1.46 0.91 3kg8B1 LYS 952 HG3 -0.63 0.06 0.05 -0.04 1.46 0.90 3kg8B1 LYS 952 HD2 0.07 0.11 0.02 -0.04 1.69 1.84 3kg8B1 LYS 952 HD3 -0.03 -0.06 0.00 -0.04 1.68 1.56 3kg8B1 LYS 952 HE2 -0.08 -0.08 -0.03 -0.04 2.99 2.76 3kg8B1 LYS 952 HE3 -0.19 -0.05 -0.07 -0.04 2.99 2.64 3kg8B1 PHE 953 H -0.07 0.82 0.30 -0.55 8.34 8.83 3kg8B1 PHE 953 HA -0.05 0.16 0.84 -0.75 4.62 4.82 3kg8B1 PHE 953 HB2 -0.05 0.01 -0.15 -0.04 3.15 2.91 3kg8B1 PHE 953 HB3 -0.04 -0.05 0.02 -0.04 3.06 2.95 3kg8B1 PHE 953 HD2 -0.06 0.01 -0.08 -0.04 7.28 7.10 3kg8B1 PHE 953 HE2 -0.05 -0.03 -0.09 -0.04 7.38 7.17 3kg8B1 PHE 953 HZ -0.04 -0.05 -0.09 -0.04 7.32 7.10 3kg8B1 GLN 954 H -0.69 0.28 0.20 -0.55 8.47 7.71 3kg8B1 GLN 954 HA -0.24 0.20 0.59 -0.75 4.36 4.16 3kg8B1 GLN 954 HB2 -0.12 0.08 0.15 -0.04 2.15 2.22 3kg8B1 GLN 954 HB3 -0.17 0.03 0.02 -0.04 2.02 1.86 3kg8B1 GLN 954 HG2 -0.23 -0.06 0.01 -0.04 2.40 2.07 3kg8B1 GLN 954 HG3 -0.14 -0.01 -0.17 -0.04 2.39 2.04 3kg8B1 GLN 954 HE21 -0.06 0.06 -0.02 -0.04 6.97 6.90 3kg8B1 GLN 954 HE22 -0.09 -0.04 -0.03 -0.04 7.69 7.49 3kg8B1 SER 955 H -0.13 0.41 0.23 -0.55 8.46 8.42 3kg8B1 SER 955 HA -0.17 0.22 0.75 -0.75 4.49 4.54 3kg8B1 SER 955 HB2 -0.10 0.11 -0.14 -0.04 3.95 3.78 3kg8B1 SER 955 HB3 0.05 -0.04 0.01 -0.04 3.93 3.90 3kg8B1 PRO 956 HA -0.01 0.21 0.73 -0.51 4.44 4.86 3kg8B1 PRO 956 HB2 -0.00 0.02 0.13 -0.04 2.28 2.39 3kg8B1 PRO 956 HB3 -0.01 0.04 0.14 -0.04 2.02 2.15 3kg8B1 PRO 956 HG2 -0.00 0.02 0.02 -0.04 2.03 2.03 3kg8B1 PRO 956 HG3 -0.01 0.04 0.07 -0.04 2.03 2.09 3kg8B1 PRO 956 HD2 -0.03 0.08 0.22 -0.04 3.68 3.91 3kg8B1 PRO 956 HD3 -0.05 0.16 0.13 -0.04 3.65 3.84 3kg8B1 LEU 957 H 0.02 -0.09 -0.63 -0.55 8.37 7.13 3kg8B1 LEU 957 HA 0.02 0.22 0.82 -0.75 4.35 4.67 3kg8B1 LEU 957 HB2 0.04 -0.04 -0.02 -0.04 1.64 1.58 3kg8B1 LEU 957 HB3 0.04 0.00 0.11 -0.04 1.64 1.75 3kg8B1 LEU 957 HG 0.02 0.05 0.02 -0.04 1.64 1.69 3kg8B1 LEU 957 HD13 0.01 0.01 -0.32 -0.04 0.93 0.59 3kg8B1 LEU 957 HD23 0.02 -0.01 -0.01 -0.04 0.89 0.85 3kg8B1 SER 958 H 0.06 0.34 0.01 -0.55 8.46 8.31 3kg8B1 SER 958 HA 0.08 0.11 0.28 -0.75 4.49 4.20 3kg8B1 SER 958 HB2 0.21 -0.11 0.15 -0.04 3.95 4.16 3kg8B1 SER 958 HB3 0.17 0.04 0.07 -0.04 3.93 4.18 3kg8B1 LYS 959 H 0.05 0.09 0.12 -0.55 8.42 8.13 3kg8B1 LYS 959 HA 0.01 0.12 0.53 -0.75 4.32 4.24 3kg8B1 LYS 959 HB2 0.01 -0.03 0.11 -0.04 1.87 1.92 3kg8B1 LYS 959 HB3 0.00 -0.03 0.12 -0.04 1.79 1.85 3kg8B1 LYS 959 HG2 -0.02 0.04 0.05 -0.04 1.46 1.49 3kg8B1 LYS 959 HG3 -0.01 -0.00 0.08 -0.04 1.46 1.48 3kg8B1 LYS 959 HD2 -0.01 -0.04 0.03 -0.04 1.69 1.63 3kg8B1 LYS 959 HD3 -0.02 -0.03 0.02 -0.04 1.68 1.61 3kg8B1 LYS 959 HE2 -0.05 0.16 0.08 -0.04 2.99 3.13 3kg8B1 LYS 959 HE3 -0.04 -0.05 0.03 -0.04 2.99 2.90 3kg8B1 GLU 960 H 0.02 -0.10 -0.01 -0.55 8.60 7.96 3kg8B1 GLU 960 HA -0.12 0.31 0.55 -0.75 4.29 4.28 3kg8B1 GLU 960 HB2 -0.51 -0.06 -0.03 -0.04 2.09 1.45 3kg8B1 GLU 960 HB3 -0.66 0.06 -0.06 -0.04 1.99 1.29 3kg8B1 GLU 960 HG2 -0.11 0.01 -0.08 -0.04 2.34 2.12 3kg8B1 GLU 960 HG3 -0.07 0.01 -0.03 -0.04 2.34 2.21 3kg8B1 ILE 961 H -0.17 0.57 0.42 -0.55 8.25 8.51 3kg8B1 ILE 961 HA -0.11 0.21 1.02 -0.75 4.18 4.54 3kg8B1 ILE 961 HB -0.02 -0.07 0.17 -0.04 1.89 1.92 3kg8B1 ILE 961 HG12 -0.04 -0.01 0.03 -0.04 1.49 1.43 3kg8B1 ILE 961 HG13 0.03 0.06 -0.14 -0.04 1.21 1.12 3kg8B1 ILE 961 HG23 -0.31 0.01 -0.09 -0.04 0.93 0.50 3kg8B1 ILE 961 HD13 0.13 -0.01 -0.01 -0.04 0.88 0.95 3kg8B1 PHE 962 H -0.00 0.62 0.38 -0.55 8.34 8.79 3kg8B1 PHE 962 HA -0.02 0.36 1.17 -0.75 4.62 5.38 3kg8B1 PHE 962 HB2 0.07 -0.05 0.09 -0.04 3.15 3.22 3kg8B1 PHE 962 HB3 0.02 0.02 -0.03 -0.04 3.06 3.03 3kg8B1 PHE 962 HD2 0.09 0.12 -0.08 -0.04 7.28 7.37 3kg8B1 PHE 962 HE2 0.05 0.00 -0.10 -0.04 7.38 7.29 3kg8B1 PHE 962 HZ 0.03 -0.05 -0.08 -0.04 7.32 7.17 3kg8B1 PHE 963 H 0.24 0.58 0.46 -0.55 8.34 9.07 3kg8B1 PHE 963 HA 0.05 0.30 1.04 -0.75 4.62 5.26 3kg8B1 PHE 963 HB2 -0.03 -0.14 0.16 -0.04 3.15 3.10 3kg8B1 PHE 963 HB3 -0.04 0.01 0.09 -0.04 3.06 3.09 3kg8B1 PHE 963 HD2 -0.05 0.03 -0.06 -0.04 7.28 7.16 3kg8B1 PHE 963 HE2 -0.13 0.03 -0.14 -0.04 7.38 7.10 3kg8B1 PHE 963 HZ -0.19 0.08 -0.20 -0.04 7.32 6.98 3kg8B1 GLU 964 H 0.09 0.67 0.37 -0.55 8.60 9.18 3kg8B1 GLU 964 HA -0.02 0.30 1.11 -0.75 4.29 4.93 3kg8B1 GLU 964 HB2 0.02 0.01 -0.23 -0.04 2.09 1.85 3kg8B1 GLU 964 HB3 -0.06 -0.10 0.08 -0.04 1.99 1.87 3kg8B1 GLU 964 HG2 -0.24 -0.04 -0.18 -0.04 2.34 1.84 3kg8B1 GLU 964 HG3 -0.06 0.05 -0.04 -0.04 2.34 2.26 3kg8B1 SER 965 H -0.14 0.76 0.45 -0.55 8.46 8.98 3kg8B1 SER 965 HA -0.27 -0.06 1.03 -0.75 4.49 4.43 3kg8B1 SER 965 HB2 0.22 -0.09 0.09 -0.04 3.95 4.13 3kg8B1 SER 965 HB3 0.23 0.11 0.10 -0.04 3.93 4.32 3kg8B1 TYR 966 H -0.11 0.21 0.10 -0.55 8.29 7.93 3kg8B1 TYR 966 HA 0.07 0.22 1.08 -0.75 4.56 5.17 3kg8B1 TYR 966 HB2 0.03 -0.01 0.15 -0.04 3.06 3.19 3kg8B1 TYR 966 HB3 0.03 0.04 0.00 -0.04 2.98 3.01 3kg8B1 TYR 966 HD2 0.01 0.04 -0.04 -0.04 7.15 7.12 3kg8B1 TYR 966 HE2 0.01 0.03 -0.08 -0.04 6.85 6.78 3kg8B1 PHE 967 H 0.34 0.46 0.20 -0.55 8.34 8.79 3kg8B1 PHE 967 HA -0.01 0.03 0.53 -0.75 4.62 4.42 3kg8B1 PHE 967 HB2 -0.01 0.10 0.11 -0.04 3.15 3.31 3kg8B1 PHE 967 HB3 -0.01 -0.03 -0.07 -0.04 3.06 2.90 3kg8B1 PHE 967 HD2 -0.02 -0.07 -0.19 -0.04 7.28 6.95 3kg8B1 PHE 967 HE2 0.00 0.06 -0.07 -0.04 7.38 7.33 3kg8B1 PHE 967 HZ 0.04 0.01 -0.08 -0.04 7.32 7.25 3kg8B1 SER 968 H -0.11 0.29 0.25 -0.55 8.46 8.34 3kg8B1 SER 968 HA 0.02 0.24 0.73 -0.75 4.49 4.73 3kg8B1 SER 968 HB2 0.05 0.13 -0.42 -0.04 3.95 3.67 3kg8B1 SER 968 HB3 -0.01 -0.28 -0.01 -0.04 3.93 3.59 3kg8B1 THR 969 H -0.02 0.27 0.11 -0.55 8.28 8.08 3kg8B1 THR 969 HA -0.11 0.21 0.40 -0.75 4.39 4.14 3kg8B1 THR 969 HB -0.02 0.04 -0.02 -0.04 4.32 4.28 3kg8B1 THR 969 HG23 -0.02 -0.00 -0.09 -0.04 1.22 1.07 3kg8B1 GLU 970 H -0.02 0.08 -0.15 -0.55 8.60 7.96 3kg8B1 GLU 970 HA -0.02 0.09 0.43 -0.75 4.29 4.04 3kg8B1 GLU 970 HB2 -0.01 0.00 0.06 -0.04 2.09 2.10 3kg8B1 GLU 970 HB3 -0.01 -0.03 0.01 -0.04 1.99 1.93 3kg8B1 GLU 970 HG2 -0.01 0.04 -0.20 -0.04 2.34 2.13 3kg8B1 GLU 970 HG3 -0.01 -0.00 0.01 -0.04 2.34 2.30 3kg8B1 ASN 971 H -0.04 -0.01 -0.30 -0.55 8.53 7.64 3kg8B1 ASN 971 HA -0.02 0.11 0.54 -0.75 4.76 4.63 3kg8B1 ASN 971 HB2 -0.05 0.01 0.15 -0.04 2.88 2.95 3kg8B1 ASN 971 HB3 -0.02 0.03 0.05 -0.04 2.79 2.81 3kg8B1 ASN 971 HD21 0.07 -0.06 -0.03 -0.04 7.03 6.98 3kg8B1 ASN 971 HD22 0.09 0.35 0.03 -0.04 7.74 8.18 3kg8B1 LEU 972 H -0.18 0.58 -0.15 -0.55 8.37 8.08 3kg8B1 LEU 972 HA -0.26 0.20 0.88 -0.75 4.35 4.42 3kg8B1 LEU 972 HB2 -0.56 -0.02 0.17 -0.04 1.64 1.19 3kg8B1 LEU 972 HB3 -1.13 -0.13 0.08 -0.04 1.64 0.41 3kg8B1 LEU 972 HG -0.32 -0.03 -0.22 -0.04 1.64 1.04 3kg8B1 LEU 972 HD13 -0.82 -0.03 -0.03 -0.04 0.93 0.01 3kg8B1 LEU 972 HD23 -0.06 0.11 -0.00 -0.04 0.89 0.89 3kg8B1 PRO 973 HA -0.06 0.22 0.42 -0.51 4.44 4.51 3kg8B1 PRO 973 HB2 0.06 -0.06 0.03 -0.04 2.28 2.27 3kg8B1 PRO 973 HB3 0.02 0.01 0.07 -0.04 2.02 2.08 3kg8B1 PRO 973 HG2 0.03 0.01 0.06 -0.04 2.03 2.09 3kg8B1 PRO 973 HG3 -0.01 0.14 0.04 -0.04 2.03 2.17 3kg8B1 PRO 973 HD2 -0.02 0.04 0.12 -0.04 3.68 3.79 3kg8B1 PRO 973 HD3 -0.06 0.33 -0.50 -0.04 3.65 3.37 3kg8B1 PHE 974 H -0.10 0.15 -0.29 -0.55 8.34 7.54 3kg8B1 PHE 974 HA 0.11 0.03 0.24 -0.75 4.62 4.24 3kg8B1 PHE 974 HB2 0.07 -0.03 -0.04 -0.04 3.15 3.11 3kg8B1 PHE 974 HB3 0.07 0.03 -0.00 -0.04 3.06 3.12 3kg8B1 PHE 974 HD2 0.15 0.02 -0.23 -0.04 7.28 7.18 3kg8B1 PHE 974 HE2 -0.01 0.05 -0.07 -0.04 7.38 7.31 3kg8B1 PHE 974 HZ -0.18 0.06 -0.05 -0.04 7.32 7.10 3kg8B1 LEU 975 H -0.43 0.51 -0.31 -0.55 8.37 7.60 3kg8B1 LEU 975 HA 0.30 0.05 0.38 -0.75 4.35 4.32 3kg8B1 LEU 975 HB2 -0.15 0.12 -0.04 -0.04 1.64 1.53 3kg8B1 LEU 975 HB3 0.00 0.00 -0.05 -0.04 1.64 1.56 3kg8B1 LEU 975 HG -0.64 -0.05 -0.02 -0.04 1.64 0.89 3kg8B1 LEU 975 HD13 -0.26 0.03 -0.13 -0.04 0.93 0.52 3kg8B1 LEU 975 HD23 0.16 -0.01 -0.07 -0.04 0.89 0.93 3kg8B1 ALA 976 H 0.05 0.50 -0.25 -0.55 8.40 8.15 3kg8B1 ALA 976 HA 0.04 0.08 0.52 -0.75 4.34 4.23 3kg8B1 ALA 976 HB3 0.04 0.01 0.08 -0.04 1.41 1.50 3kg8B1 ASP 977 H 0.24 0.46 -0.42 -0.55 8.40 8.14 3kg8B1 ASP 977 HA 0.12 0.16 0.69 -0.75 4.63 4.85 3kg8B1 ASP 977 HB2 0.54 0.33 0.08 -0.04 2.71 3.62 3kg8B1 ASP 977 HB3 0.40 -0.14 0.13 -0.04 2.70 3.05 3kg8B1 HIS 978 H 0.06 0.36 -0.48 -0.55 8.41 7.81 3kg8B1 HIS 978 HA -0.34 0.19 0.80 -0.75 4.63 4.53 3kg8B1 HIS 978 HB2 -1.51 -0.12 -0.08 -0.04 3.26 1.50 3kg8B1 HIS 978 HB3 -0.27 0.09 0.23 -0.04 3.20 3.21 3kg8B1 HIS 978 HD2 -0.72 -0.05 -0.04 -0.04 6.97 6.11 3kg8B1 HIS 978 HE1 -0.04 -0.02 -0.17 -0.04 7.75 7.47 3kg8B1 ILE 979 H -0.18 0.57 0.02 -0.55 8.25 8.11 3kg8B1 ILE 979 HA -0.07 0.25 1.13 -0.75 4.18 4.75 3kg8B1 ILE 979 HB -0.12 -0.06 -0.33 -0.04 1.89 1.34 3kg8B1 ILE 979 HG12 -0.06 0.08 -0.03 -0.04 1.49 1.44 3kg8B1 ILE 979 HG13 -0.23 -0.06 -0.03 -0.04 1.21 0.84 3kg8B1 ILE 979 HG23 -0.02 -0.02 -0.36 -0.04 0.93 0.49 3kg8B1 ILE 979 HD13 -0.09 -0.03 -0.10 -0.04 0.88 0.62 3kg8B1 VAL 980 H -0.08 0.71 0.18 -0.55 8.24 8.50 3kg8B1 VAL 980 HA -0.26 0.43 0.91 -0.75 4.13 4.46 3kg8B1 VAL 980 HB 0.02 0.00 0.09 -0.04 2.12 2.19 3kg8B1 VAL 980 HG13 0.11 0.02 -0.15 -0.04 0.97 0.91 3kg8B1 VAL 980 HG23 -0.05 -0.01 -0.23 -0.04 0.95 0.62 3kg8B1 TYR 981 H -0.53 0.33 0.17 -0.55 8.29 7.72 3kg8B1 TYR 981 HA -0.22 0.02 0.35 -0.75 4.56 3.96 3kg8B1 TYR 981 HB2 -0.09 0.20 -0.05 -0.04 3.06 3.08 3kg8B1 TYR 981 HB3 -0.09 -0.03 0.22 -0.04 2.98 3.04 3kg8B1 TYR 981 HD2 -0.09 0.01 -0.16 -0.04 7.15 6.88 3kg8B1 TYR 981 HE2 -0.06 -0.03 -0.08 -0.04 6.85 6.64 3kg8B1 GLU 982 H -0.29 0.12 -0.15 -0.55 8.60 7.74 3kg8B1 GLU 982 HA -0.13 -0.01 0.24 -0.75 4.29 3.63 3kg8B1 GLU 982 HB2 -0.06 -0.06 -0.22 -0.04 2.09 1.71 3kg8B1 GLU 982 HB3 -0.02 0.23 0.11 -0.04 1.99 2.26 3kg8B1 GLU 982 HG2 -0.02 -0.01 0.01 -0.04 2.34 2.28 3kg8B1 GLU 982 HG3 -0.03 -0.02 0.14 -0.04 2.34 2.38 3kg8B1 GLN 983 H -0.04 0.34 -0.89 -0.55 8.47 7.34 3kg8B1 GLN 983 HA -0.01 0.10 0.85 -0.75 4.36 4.54 3kg8B1 GLN 983 HB2 0.01 0.21 -0.00 -0.04 2.15 2.33 3kg8B1 GLN 983 HB3 0.01 0.03 -0.15 -0.04 2.02 1.88 3kg8B1 GLN 983 HG2 0.01 -0.09 -0.03 -0.04 2.40 2.25 3kg8B1 GLN 983 HG3 -0.00 -0.01 -0.17 -0.04 2.39 2.17 3kg8B1 GLN 983 HE21 -0.00 -0.01 -0.01 -0.04 6.97 6.91 3kg8B1 GLN 983 HE22 -0.00 -0.06 -0.03 -0.04 7.69 7.56 3kg8B1 VAL 984 H 0.01 0.15 0.13 -0.55 8.24 7.97 3kg8B1 VAL 984 HA 0.02 0.17 0.58 -0.75 4.13 4.14 3kg8B1 VAL 984 HB 0.02 0.14 0.19 -0.04 2.12 2.44 3kg8B1 VAL 984 HG13 0.04 0.01 -0.20 -0.04 0.97 0.78 3kg8B1 VAL 984 HG23 0.01 -0.01 -0.01 -0.04 0.95 0.90 3kg8B1 VAL 985 H 0.08 0.62 0.40 -0.55 8.24 8.80 3kg8B1 VAL 985 HA 0.05 0.17 1.01 -0.75 4.13 4.61 3kg8B1 VAL 985 HB 0.13 -0.02 0.04 -0.04 2.12 2.24 3kg8B1 VAL 985 HG13 0.07 -0.01 -0.17 -0.04 0.97 0.81 3kg8B1 VAL 985 HG23 0.05 0.03 -0.18 -0.04 0.95 0.80 3kg8B1 VAL 986 H 0.01 0.59 0.21 -0.55 8.24 8.50 3kg8B1 VAL 986 HA -0.04 0.08 0.59 -0.75 4.13 4.01 3kg8B1 VAL 986 HB -0.02 -0.01 0.09 -0.04 2.12 2.14 3kg8B1 VAL 986 HG13 -0.05 0.00 -0.15 -0.04 0.97 0.73 3kg8B1 VAL 986 HG23 0.16 -0.01 -0.14 -0.04 0.95 0.92 3kg8B1 PRO 987 HA -0.17 0.19 0.51 -0.51 4.44 4.46 3kg8B1 PRO 987 HB2 -0.09 -0.15 0.03 -0.04 2.28 2.03 3kg8B1 PRO 987 HB3 -0.58 0.17 0.06 -0.04 2.02 1.63 3kg8B1 PRO 987 HG2 -0.06 -0.25 0.01 -0.04 2.03 1.69 3kg8B1 PRO 987 HG3 -0.18 0.10 0.01 -0.04 2.03 1.93 3kg8B1 PRO 987 HD2 -0.06 -0.00 0.19 -0.04 3.68 3.77 3kg8B1 PRO 987 HD3 -0.49 0.39 0.27 -0.04 3.65 3.78 3kg8B1 GLY 988 H -0.20 0.25 0.13 -0.55 8.43 8.06 3kg8B1 GLY 988 HA2 -0.13 0.16 0.38 -0.51 4.01 3.91 3kg8B1 GLY 988 HA3 -0.76 0.14 0.26 -0.51 4.01 3.14 3kg8B1 ALA 989 H 0.10 0.13 -0.26 -0.55 8.40 7.82 3kg8B1 ALA 989 HA 0.13 0.06 0.30 -0.75 4.34 4.08 3kg8B1 ALA 989 HB3 -0.10 0.02 -0.12 -0.04 1.41 1.17 3kg8B1 SER 990 H -0.13 0.33 -0.39 -0.55 8.46 7.73 3kg8B1 SER 990 HA -0.06 -0.06 0.38 -0.75 4.49 3.99 3kg8B1 SER 990 HB2 0.06 -0.07 0.03 -0.04 3.95 3.92 3kg8B1 SER 990 HB3 -0.19 0.32 0.01 -0.04 3.93 4.03 3kg8B1 HIS 991 H -0.29 0.38 -0.39 -0.55 8.41 7.57 3kg8B1 HIS 991 HA 0.01 0.03 0.44 -0.75 4.63 4.36 3kg8B1 HIS 991 HB2 0.22 0.17 0.05 -0.04 3.26 3.67 3kg8B1 HIS 991 HB3 0.12 -0.05 -0.06 -0.04 3.20 3.17 3kg8B1 HIS 991 HD2 -0.06 -0.04 -0.18 -0.04 6.97 6.65 3kg8B1 HIS 991 HE1 -0.06 0.03 -0.13 -0.04 7.75 7.55 3kg8B1 ILE 992 H 0.05 0.38 -0.19 -0.55 8.25 7.94 3kg8B1 ILE 992 HA -0.14 0.06 0.32 -0.75 4.18 3.66 3kg8B1 ILE 992 HB -0.19 0.10 0.09 -0.04 1.89 1.85 3kg8B1 ILE 992 HG12 -0.19 -0.00 -0.09 -0.04 1.49 1.17 3kg8B1 ILE 992 HG13 0.13 0.02 -0.11 -0.04 1.21 1.21 3kg8B1 ILE 992 HG23 -0.98 -0.01 -0.22 -0.04 0.93 -0.32 3kg8B1 ILE 992 HD13 0.31 -0.01 -0.17 -0.04 0.88 0.97 3kg8B1 SER 993 H -0.13 0.49 -0.12 -0.55 8.46 8.15 3kg8B1 SER 993 HA -0.18 0.02 0.41 -0.75 4.49 3.98 3kg8B1 SER 993 HB2 -0.17 -0.03 0.02 -0.04 3.95 3.74 3kg8B1 SER 993 HB3 -0.07 0.11 0.07 -0.04 3.93 3.99 3kg8B1 LEU 994 H -0.03 0.48 -0.36 -0.55 8.37 7.91 3kg8B1 LEU 994 HA -0.10 -0.01 0.36 -0.75 4.35 3.85 3kg8B1 LEU 994 HB2 0.13 0.05 0.07 -0.04 1.64 1.84 3kg8B1 LEU 994 HB3 -0.01 0.18 0.10 -0.04 1.64 1.87 3kg8B1 LEU 994 HG -0.10 -0.04 -0.23 -0.04 1.64 1.23 3kg8B1 LEU 994 HD13 0.07 -0.02 -0.08 -0.04 0.93 0.87 3kg8B1 LEU 994 HD23 -0.04 -0.01 -0.14 -0.04 0.89 0.66 3kg8B1 LEU 995 H -0.19 0.49 -0.24 -0.55 8.37 7.89 3kg8B1 LEU 995 HA -0.37 0.01 0.41 -0.75 4.35 3.65 3kg8B1 LEU 995 HB2 -0.30 0.11 0.10 -0.04 1.64 1.51 3kg8B1 LEU 995 HB3 -0.42 -0.05 -0.07 -0.04 1.64 1.06 3kg8B1 LEU 995 HG -0.32 0.09 -0.06 -0.04 1.64 1.31 3kg8B1 LEU 995 HD13 -0.50 -0.02 -0.23 -0.04 0.93 0.13 3kg8B1 LEU 995 HD23 -0.92 -0.01 -0.17 -0.04 0.89 -0.25 3kg8B1 LEU 996 H -0.25 0.57 -0.16 -0.55 8.37 7.98 3kg8B1 LEU 996 HA -0.22 0.02 0.34 -0.75 4.35 3.74 3kg8B1 LEU 996 HB2 -0.28 0.08 0.12 -0.04 1.64 1.52 3kg8B1 LEU 996 HB3 -0.41 -0.03 -0.03 -0.04 1.64 1.13 3kg8B1 LEU 996 HG -0.22 0.20 -0.06 -0.04 1.64 1.52 3kg8B1 LEU 996 HD13 -0.26 -0.03 -0.13 -0.04 0.93 0.48 3kg8B1 LEU 996 HD23 0.00 -0.00 -0.10 -0.04 0.89 0.75 3kg8B1 ALA 997 H -0.35 0.46 -0.31 -0.55 8.40 7.64 3kg8B1 ALA 997 HA -0.51 0.05 0.46 -0.75 4.34 3.58 3kg8B1 ALA 997 HB3 -0.94 0.02 0.02 -0.04 1.41 0.47 3kg8B1 ALA 998 H -0.52 0.56 -0.12 -0.55 8.40 7.77 3kg8B1 ALA 998 HA -1.30 0.01 0.33 -0.75 4.34 2.63 3kg8B1 ALA 998 HB3 -0.88 0.01 0.04 -0.04 1.41 0.54 3kg8B1 ALA 999 H -0.44 0.71 -0.11 -0.55 8.40 8.02 3kg8B1 ALA 999 HA -0.77 -0.06 0.33 -0.75 4.34 3.08 3kg8B1 ALA 999 HB3 -0.21 0.02 0.04 -0.04 1.41 1.21 3kg8B1 SER 1000 H -0.27 0.55 -0.23 -0.55 8.46 7.97 3kg8B1 SER 1000 HA -0.06 0.10 0.37 -0.75 4.49 4.15 3kg8B1 SER 1000 HB2 -0.06 -0.07 0.11 -0.04 3.95 3.90 3kg8B1 SER 1000 HB3 -0.19 0.07 0.23 -0.04 3.93 3.99 3kg8B1 LEU 1001 H -0.26 0.43 -0.55 -0.55 8.37 7.45 3kg8B1 LEU 1001 HA -0.03 0.12 0.76 -0.75 4.35 4.45 3kg8B1 LEU 1001 HB2 -0.01 0.08 0.06 -0.04 1.64 1.73 3kg8B1 LEU 1001 HB3 0.11 -0.11 0.15 -0.04 1.64 1.75 3kg8B1 LEU 1001 HG -0.11 0.12 -0.11 -0.04 1.64 1.50 3kg8B1 LEU 1001 HD13 0.04 -0.06 -0.15 -0.04 0.93 0.72 3kg8B1 LEU 1001 HD23 0.03 0.02 -0.08 -0.04 0.89 0.82 3kg8B1 THR 1002 H -0.28 0.62 -0.13 -0.55 8.28 7.95 3kg8B1 THR 1002 HA -0.07 0.14 0.93 -0.75 4.39 4.64 3kg8B1 THR 1002 HB -0.37 -0.11 -0.01 -0.04 4.32 3.79 3kg8B1 THR 1002 HG23 0.03 0.02 -0.22 -0.04 1.22 1.02 3kg8B1 PHE 1003 H -0.34 0.68 0.24 -0.55 8.34 8.36 3kg8B1 PHE 1003 HA -0.01 0.08 0.97 -0.75 4.62 4.90 3kg8B1 PHE 1003 HB2 -0.01 0.25 0.01 -0.04 3.15 3.36 3kg8B1 PHE 1003 HB3 0.00 -0.21 0.10 -0.04 3.06 2.92 3kg8B1 PHE 1003 HD2 -0.04 0.12 -0.17 -0.04 7.28 7.14 3kg8B1 PHE 1003 HE2 -0.26 -0.02 -0.13 -0.04 7.38 6.93 3kg8B1 PHE 1003 HZ -0.17 -0.06 -0.15 -0.04 7.32 6.91 3kg8B1 ALA 1004 H 0.15 0.07 0.14 -0.55 8.40 8.21 3kg8B1 ALA 1004 HA 0.08 0.18 0.60 -0.75 4.34 4.44 3kg8B1 ALA 1004 HB3 0.06 -0.02 0.08 -0.04 1.41 1.49 3kg8B1 ALA 1005 H 0.12 -0.05 -0.07 -0.55 8.40 7.85 3kg8B1 ALA 1005 HA 0.07 -0.02 0.50 -0.75 4.34 4.13 3kg8B1 ALA 1005 HB3 0.05 -0.00 0.07 -0.04 1.41 1.48 3kg8B1 THR 1006 H 0.08 0.01 0.21 -0.55 8.28 8.03 3kg8B1 THR 1006 HA 0.15 0.19 0.65 -0.75 4.39 4.63 3kg8B1 THR 1006 HB 0.10 0.03 0.12 -0.04 4.32 4.53 3kg8B1 THR 1006 HG23 0.06 -0.03 0.16 -0.04 1.22 1.37 3kg8B1 GLU 1007 H 0.08 -0.08 0.11 -0.55 8.60 8.15 3kg8B1 GLU 1007 HA 0.03 0.25 0.55 -0.75 4.29 4.36 3kg8B1 GLU 1007 HB2 0.05 -0.03 0.10 -0.04 2.09 2.17 3kg8B1 GLU 1007 HB3 0.02 0.02 0.11 -0.04 1.99 2.10 3kg8B1 GLU 1007 HG2 0.11 -0.00 0.09 -0.04 2.34 2.50 3kg8B1 GLU 1007 HG3 0.05 0.19 0.13 -0.04 2.34 2.66 3kg8B1 CYS 1008 H 0.03 0.63 0.37 -0.55 8.50 8.98 3kg8B1 CYS 1008 HA 0.14 0.03 1.00 -0.75 4.58 5.00 3kg8B1 CYS 1008 HB2 0.22 0.20 -0.35 -0.04 2.97 3.00 3kg8B1 CYS 1008 HB3 0.30 -0.04 0.04 -0.04 2.97 3.23 3kg8B1 GLN 1009 H 0.14 0.59 0.36 -0.55 8.47 9.01 3kg8B1 GLN 1009 HA 0.11 0.26 1.06 -0.75 4.36 5.04 3kg8B1 GLN 1009 HB2 0.04 -0.11 -0.26 -0.04 2.15 1.78 3kg8B1 GLN 1009 HB3 0.08 0.05 -0.17 -0.04 2.02 1.93 3kg8B1 GLN 1009 HG2 0.09 -0.00 -0.33 -0.04 2.40 2.12 3kg8B1 GLN 1009 HG3 0.07 -0.00 -0.15 -0.04 2.39 2.27 3kg8B1 GLN 1009 HE21 0.04 -0.00 -0.12 -0.04 6.97 6.85 3kg8B1 GLN 1009 HE22 0.05 0.02 -0.29 -0.04 7.69 7.43 3kg8B1 ILE 1010 H 0.22 0.72 0.39 -0.55 8.25 9.03 3kg8B1 ILE 1010 HA 0.19 0.30 1.10 -0.75 4.18 5.02 3kg8B1 ILE 1010 HB 0.20 -0.12 0.13 -0.04 1.89 2.07 3kg8B1 ILE 1010 HG12 0.02 0.04 -0.16 -0.04 1.49 1.35 3kg8B1 ILE 1010 HG13 0.15 0.01 -0.15 -0.04 1.21 1.18 3kg8B1 ILE 1010 HG23 0.19 0.01 -0.13 -0.04 0.93 0.97 3kg8B1 ILE 1010 HD13 -0.17 -0.02 -0.09 -0.04 0.88 0.56 3kg8B1 GLU 1011 H 0.19 0.74 0.35 -0.55 8.60 9.33 3kg8B1 GLU 1011 HA 0.11 0.22 1.03 -0.75 4.29 4.90 3kg8B1 GLU 1011 HB2 0.08 -0.00 0.03 -0.04 2.09 2.16 3kg8B1 GLU 1011 HB3 0.05 0.01 0.11 -0.04 1.99 2.12 3kg8B1 GLU 1011 HG2 0.08 0.15 0.14 -0.04 2.34 2.66 3kg8B1 GLU 1011 HG3 0.10 -0.11 -0.44 -0.04 2.34 1.85 3kg8B1 ASP 1012 H 0.03 0.47 0.35 -0.55 8.40 8.70 3kg8B1 ASP 1012 HA -0.03 0.02 0.39 -0.75 4.63 4.25 3kg8B1 ASP 1012 HB2 -0.07 -0.00 0.03 -0.04 2.71 2.62 3kg8B1 ASP 1012 HB3 -0.07 -0.00 0.18 -0.04 2.70 2.77 3kg8B1 ILE 1013 H -0.02 0.36 -0.06 -0.55 8.25 7.97 3kg8B1 ILE 1013 HA -0.16 0.41 0.55 -0.75 4.18 4.22 3kg8B1 ILE 1013 HB -0.12 -0.17 0.08 -0.04 1.89 1.64 3kg8B1 ILE 1013 HG12 0.19 0.05 -0.16 -0.04 1.49 1.53 3kg8B1 ILE 1013 HG13 0.09 -0.02 -0.32 -0.04 1.21 0.91 3kg8B1 ILE 1013 HG23 -0.50 -0.00 -0.18 -0.04 0.93 0.20 3kg8B1 ILE 1013 HD13 0.17 -0.04 -0.17 -0.04 0.88 0.80 3kg8B1 LEU 1014 H -0.36 0.38 0.44 -0.55 8.37 8.28 3kg8B1 LEU 1014 HA -0.50 0.25 0.86 -0.75 4.35 4.21 3kg8B1 LEU 1014 HB2 -0.25 0.09 0.00 -0.04 1.64 1.44 3kg8B1 LEU 1014 HB3 -0.24 -0.07 0.03 -0.04 1.64 1.32 3kg8B1 LEU 1014 HG -0.37 0.00 0.04 -0.04 1.64 1.27 3kg8B1 LEU 1014 HD13 -0.34 0.03 0.02 -0.04 0.93 0.59 3kg8B1 LEU 1014 HD23 -0.14 -0.01 -0.02 -0.04 0.89 0.68 3kg8B1 PHE 1015 H -0.28 0.31 0.09 -0.55 8.34 7.90 3kg8B1 PHE 1015 HA -0.02 0.29 0.97 -0.75 4.62 5.11 3kg8B1 PHE 1015 HB2 -0.04 0.08 0.12 -0.04 3.15 3.27 3kg8B1 PHE 1015 HB3 0.06 0.03 0.10 -0.04 3.06 3.20 3kg8B1 PHE 1015 HD2 0.04 0.26 -0.19 -0.04 7.28 7.34 3kg8B1 PHE 1015 HE2 0.07 -0.04 -0.24 -0.04 7.38 7.12 3kg8B1 PHE 1015 HZ 0.13 -0.07 -0.26 -0.04 7.32 7.09 3kg8B1 PRO 1016 HA -0.02 -0.03 0.23 -0.51 4.44 4.11 3kg8B1 PRO 1016 HB2 -0.04 0.22 0.19 -0.04 2.28 2.61 3kg8B1 PRO 1016 HB3 -0.04 -0.05 0.08 -0.04 2.02 1.97 3kg8B1 PRO 1016 HG2 -0.05 -0.02 -0.08 -0.04 2.03 1.84 3kg8B1 PRO 1016 HG3 -0.08 -0.02 -0.02 -0.04 2.03 1.88 3kg8B1 PRO 1016 HD2 -0.00 0.08 -0.39 -0.04 3.68 3.32 3kg8B1 PRO 1016 HD3 -0.11 -0.00 -0.52 -0.04 3.65 2.97 3kg8B1 GLN 1017 H 0.05 0.50 0.15 -0.55 8.47 8.62 3kg8B1 GLN 1017 HA 0.07 0.16 1.03 -0.75 4.36 4.87 3kg8B1 GLN 1017 HB2 -0.03 -0.07 -0.03 -0.04 2.15 1.98 3kg8B1 GLN 1017 HB3 0.06 0.04 0.07 -0.04 2.02 2.15 3kg8B1 GLN 1017 HG2 -0.01 0.04 -0.02 -0.04 2.40 2.37 3kg8B1 GLN 1017 HG3 -0.03 -0.07 -0.30 -0.04 2.39 1.95 3kg8B1 GLN 1017 HE21 -0.10 0.01 0.04 -0.04 6.97 6.88 3kg8B1 GLN 1017 HE22 -0.03 0.06 0.03 -0.04 7.69 7.70 3kg8B1 ALA 1018 H 0.11 0.09 0.13 -0.55 8.40 8.18 3kg8B1 ALA 1018 HA 0.16 0.13 0.54 -0.75 4.34 4.41 3kg8B1 ALA 1018 HB3 0.08 0.01 0.04 -0.04 1.41 1.50 3kg8B1 LEU 1019 H 0.04 0.27 0.14 -0.55 8.37 8.27 3kg8B1 LEU 1019 HA -0.02 0.15 0.79 -0.75 4.35 4.52 3kg8B1 LEU 1019 HB2 -1.18 0.05 -0.09 -0.04 1.64 0.38 3kg8B1 LEU 1019 HB3 -0.15 0.00 0.08 -0.04 1.64 1.54 3kg8B1 LEU 1019 HG -0.05 -0.05 -0.35 -0.04 1.64 1.14 3kg8B1 LEU 1019 HD13 -0.08 0.00 -0.14 -0.04 0.93 0.68 3kg8B1 LEU 1019 HD23 -0.22 -0.01 -0.15 -0.04 0.89 0.47 3kg8B1 ALA 1020 H 0.05 0.25 0.03 -0.55 8.40 8.18 3kg8B1 ALA 1020 HA 0.03 0.27 0.97 -0.75 4.34 4.86 3kg8B1 ALA 1020 HB3 0.04 0.01 -0.07 -0.04 1.41 1.35 3kg8B1 ILE 1021 H 0.04 0.50 0.08 -0.55 8.25 8.32 3kg8B1 ILE 1021 HA 0.05 0.15 0.72 -0.75 4.18 4.34 3kg8B1 ILE 1021 HB 0.04 -0.06 0.06 -0.04 1.89 1.88 3kg8B1 ILE 1021 HG12 0.06 0.03 -0.16 -0.04 1.49 1.38 3kg8B1 ILE 1021 HG13 0.07 -0.06 -0.20 -0.04 1.21 0.98 3kg8B1 ILE 1021 HG23 0.05 -0.02 -0.14 -0.04 0.93 0.78 3kg8B1 ILE 1021 HD13 0.12 0.03 -0.28 -0.04 0.88 0.71 3kg8B1 PRO 1022 HA 0.02 0.07 0.38 -0.51 4.44 4.40 3kg8B1 PRO 1022 HB2 0.02 0.08 -0.06 -0.04 2.28 2.28 3kg8B1 PRO 1022 HB3 0.02 0.06 0.06 -0.04 2.02 2.12 3kg8B1 PRO 1022 HG2 0.03 -0.09 0.01 -0.04 2.03 1.94 3kg8B1 PRO 1022 HG3 0.03 0.07 0.03 -0.04 2.03 2.12 3kg8B1 PRO 1022 HD2 0.04 0.06 0.13 -0.04 3.68 3.87 3kg8B1 PRO 1022 HD3 0.04 0.27 0.04 -0.04 3.65 3.96 3kg8B1 GLU 1023 H 0.01 0.14 0.15 -0.55 8.60 8.35 3kg8B1 GLU 1023 HA 0.01 -0.00 0.45 -0.75 4.29 3.99 3kg8B1 GLU 1023 HB2 0.01 -0.01 0.20 -0.04 2.09 2.24 3kg8B1 GLU 1023 HB3 0.01 0.02 0.07 -0.04 1.99 2.05 3kg8B1 GLU 1023 HG2 0.00 0.01 0.12 -0.04 2.34 2.43 3kg8B1 GLU 1023 HG3 0.00 0.04 0.08 -0.04 2.34 2.42 3kg8B1 GLN 1024 H 0.01 0.09 0.25 -0.55 8.47 8.26 3kg8B1 GLN 1024 HA 0.01 -0.08 0.37 -0.75 4.36 3.90 3kg8B1 GLN 1024 HB2 0.01 0.19 -0.11 -0.04 2.15 2.20 3kg8B1 GLN 1024 HB3 0.00 -0.02 0.21 -0.04 2.02 2.18 3kg8B1 GLN 1024 HG2 0.00 -0.03 0.05 -0.04 2.40 2.39 3kg8B1 GLN 1024 HG3 0.00 -0.06 -0.03 -0.04 2.39 2.27 3kg8B1 GLN 1024 HE21 0.00 -0.00 -0.02 -0.04 6.97 6.91 3kg8B1 GLN 1024 HE22 0.00 -0.01 -0.02 -0.04 7.69 7.62 3kg8B1 GLY 1025 H 0.02 0.92 -0.34 -0.55 8.43 8.48 3kg8B1 GLY 1025 HA2 0.02 0.06 0.49 -0.51 4.01 4.07 3kg8B1 GLY 1025 HA3 0.03 -0.01 0.19 -0.51 4.01 3.70 3kg8B1 VAL 1026 H 0.03 0.20 0.17 -0.55 8.24 8.09 3kg8B1 VAL 1026 HA 0.06 0.28 0.93 -0.75 4.13 4.63 3kg8B1 VAL 1026 HB 0.02 -0.03 0.08 -0.04 2.12 2.15 3kg8B1 VAL 1026 HG13 0.07 0.00 -0.22 -0.04 0.97 0.78 3kg8B1 VAL 1026 HG23 0.01 -0.00 -0.15 -0.04 0.95 0.76 3kg8B1 ARG 1027 H 0.09 0.48 0.21 -0.55 8.46 8.69 3kg8B1 ARG 1027 HA 0.02 0.25 0.90 -0.75 4.34 4.76 3kg8B1 ARG 1027 HB2 0.05 -0.03 0.03 -0.04 1.90 1.91 3kg8B1 ARG 1027 HB3 0.00 -0.02 -0.05 -0.04 1.80 1.69 3kg8B1 ARG 1027 HG2 0.06 0.05 -0.06 -0.04 1.67 1.68 3kg8B1 ARG 1027 HG3 0.06 0.03 -0.11 -0.04 1.67 1.60 3kg8B1 ARG 1027 HD2 0.07 0.02 -0.09 -0.04 3.22 3.19 3kg8B1 ARG 1027 HD3 0.09 -0.06 -0.13 -0.04 3.22 3.08 3kg8B1 THR 1028 H -0.19 0.73 0.38 -0.55 8.28 8.64 3kg8B1 THR 1028 HA 0.01 0.15 0.97 -0.75 4.39 4.76 3kg8B1 THR 1028 HB -0.94 0.04 0.22 -0.04 4.32 3.60 3kg8B1 THR 1028 HG23 -0.21 -0.01 -0.14 -0.04 1.22 0.82 3kg8B1 VAL 1029 H -0.12 0.69 0.43 -0.55 8.24 8.69 3kg8B1 VAL 1029 HA -0.16 0.32 1.24 -0.75 4.13 4.77 3kg8B1 VAL 1029 HB -0.45 -0.06 0.13 -0.04 2.12 1.69 3kg8B1 VAL 1029 HG13 -0.30 0.02 -0.16 -0.04 0.97 0.49 3kg8B1 VAL 1029 HG23 -0.57 -0.00 -0.17 -0.04 0.95 0.16 3kg8B1 GLN 1030 H -0.00 0.63 0.37 -0.55 8.47 8.92 3kg8B1 GLN 1030 HA 0.06 0.37 1.22 -0.75 4.36 5.26 3kg8B1 GLN 1030 HB2 0.14 -0.07 0.07 -0.04 2.15 2.25 3kg8B1 GLN 1030 HB3 0.19 0.03 -0.05 -0.04 2.02 2.15 3kg8B1 GLN 1030 HG2 0.09 0.10 -0.02 -0.04 2.40 2.54 3kg8B1 GLN 1030 HG3 0.02 -0.09 -0.29 -0.04 2.39 1.99 3kg8B1 GLN 1030 HE21 0.12 -0.01 -0.10 -0.04 6.97 6.94 3kg8B1 GLN 1030 HE22 0.13 -0.02 -0.12 -0.04 7.69 7.64 3kg8B1 VAL 1031 H 0.16 0.34 0.30 -0.55 8.24 8.49 3kg8B1 VAL 1031 HA 0.09 0.31 1.13 -0.75 4.13 4.91 3kg8B1 VAL 1031 HB 0.22 -0.05 0.12 -0.04 2.12 2.37 3kg8B1 VAL 1031 HG13 -0.04 0.00 -0.18 -0.04 0.97 0.70 3kg8B1 VAL 1031 HG23 -0.07 0.01 -0.13 -0.04 0.95 0.71 3kg8B1 VAL 1032 H 0.12 0.61 0.31 -0.55 8.24 8.74 3kg8B1 VAL 1032 HA -0.15 0.25 0.96 -0.75 4.13 4.44 3kg8B1 VAL 1032 HB 0.05 -0.08 0.19 -0.04 2.12 2.23 3kg8B1 VAL 1032 HG13 -0.26 -0.00 -0.15 -0.04 0.97 0.52 3kg8B1 VAL 1032 HG23 0.18 0.02 -0.18 -0.04 0.95 0.93 3kg8B1 LEU 1033 H -0.09 0.81 0.34 -0.55 8.37 8.89 3kg8B1 LEU 1033 HA 0.18 0.31 1.06 -0.75 4.35 5.14 3kg8B1 LEU 1033 HB2 0.13 -0.06 0.20 -0.04 1.64 1.87 3kg8B1 LEU 1033 HB3 0.36 0.00 -0.02 -0.04 1.64 1.94 3kg8B1 LEU 1033 HG 0.23 0.05 -0.13 -0.04 1.64 1.74 3kg8B1 LEU 1033 HD13 -0.13 -0.01 -0.14 -0.04 0.93 0.62 3kg8B1 LEU 1033 HD23 0.08 -0.01 -0.22 -0.04 0.89 0.70 3kg8B1 THR 1034 H 0.11 0.71 0.25 -0.55 8.28 8.80 3kg8B1 THR 1034 HA -0.01 0.18 0.89 -0.75 4.39 4.70 3kg8B1 THR 1034 HB -0.00 -0.07 0.07 -0.04 4.32 4.28 3kg8B1 THR 1034 HG23 -0.03 0.02 -0.09 -0.04 1.22 1.08 3kg8B1 PRO 1035 HA -0.75 0.06 0.66 -0.51 4.44 3.89 3kg8B1 PRO 1035 HB2 -0.25 0.01 0.02 -0.04 2.28 2.02 3kg8B1 PRO 1035 HB3 -0.42 0.03 0.11 -0.04 2.02 1.70 3kg8B1 PRO 1035 HG2 -0.09 -0.06 0.14 -0.04 2.03 1.98 3kg8B1 PRO 1035 HG3 -0.05 0.14 0.13 -0.04 2.03 2.21 3kg8B1 PRO 1035 HD2 -0.04 -0.04 0.12 -0.04 3.68 3.69 3kg8B1 PRO 1035 HD3 0.02 0.27 0.14 -0.04 3.65 4.04 3kg8B1 GLN 1036 H -0.32 0.68 0.48 -0.55 8.47 8.77 3kg8B1 GLN 1036 HA -0.10 0.12 0.77 -0.75 4.36 4.40 3kg8B1 GLN 1036 HB2 -0.07 0.06 -0.04 -0.04 2.15 2.06 3kg8B1 GLN 1036 HB3 -0.05 -0.06 0.15 -0.04 2.02 2.01 3kg8B1 GLN 1036 HG2 -0.05 -0.00 0.03 -0.04 2.40 2.34 3kg8B1 GLN 1036 HG3 -0.06 0.03 -0.19 -0.04 2.39 2.13 3kg8B1 GLN 1036 HE21 -0.03 -0.01 -0.01 -0.04 6.97 6.87 3kg8B1 GLN 1036 HE22 -0.03 -0.00 -0.00 -0.04 7.69 7.61 3kg8B1 ASN 1037 H -0.06 0.10 0.14 -0.55 8.53 8.17 3kg8B1 ASN 1037 HA -0.06 0.06 0.60 -0.75 4.76 4.61 3kg8B1 ASN 1037 HB2 -0.03 0.01 0.10 -0.04 2.88 2.92 3kg8B1 ASN 1037 HB3 -0.03 0.02 0.10 -0.04 2.79 2.84 3kg8B1 ASN 1037 HD21 -0.02 0.01 0.03 -0.04 7.03 7.01 3kg8B1 ASN 1037 HD22 -0.02 0.01 0.04 -0.04 7.74 7.73 3kg8B1 ASN 1038 H -0.05 0.15 0.20 -0.55 8.53 8.29 3kg8B1 ASN 1038 HA -0.02 -0.00 0.38 -0.75 4.76 4.37 3kg8B1 ASN 1038 HB2 -0.01 -0.09 -0.53 -0.04 2.88 2.20 3kg8B1 ASN 1038 HB3 -0.00 0.09 -0.03 -0.04 2.79 2.80 3kg8B1 ASN 1038 HD21 -0.00 -0.02 0.02 -0.04 7.03 6.99 3kg8B1 ASN 1038 HD22 0.00 0.02 -0.01 -0.04 7.74 7.72 3kg8B1 SER 1039 H -0.06 0.27 -0.87 -0.55 8.46 7.25 3kg8B1 SER 1039 HA 0.15 0.06 0.73 -0.75 4.49 4.67 3kg8B1 SER 1039 HB2 0.13 0.35 0.27 -0.04 3.95 4.66 3kg8B1 SER 1039 HB3 0.05 -0.02 -0.22 -0.04 3.93 3.70 3kg8B1 PHE 1040 H 0.38 0.58 0.20 -0.55 8.34 8.95 3kg8B1 PHE 1040 HA 0.08 0.13 1.08 -0.75 4.62 5.16 3kg8B1 PHE 1040 HB2 0.21 -0.08 0.05 -0.04 3.15 3.29 3kg8B1 PHE 1040 HB3 0.13 0.08 -0.07 -0.04 3.06 3.17 3kg8B1 PHE 1040 HD2 0.15 -0.05 -0.26 -0.04 7.28 7.07 3kg8B1 PHE 1040 HE2 0.12 0.02 -0.10 -0.04 7.38 7.38 3kg8B1 PHE 1040 HZ 0.13 0.01 -0.05 -0.04 7.32 7.37 3kg8B1 SER 1041 H 0.06 0.62 0.34 -0.55 8.46 8.93 3kg8B1 SER 1041 HA 0.03 0.12 0.92 -0.75 4.49 4.80 3kg8B1 SER 1041 HB2 -0.02 -0.04 0.11 -0.04 3.95 3.95 3kg8B1 SER 1041 HB3 -0.00 0.10 0.17 -0.04 3.93 4.16 3kg8B1 PHE 1042 H -0.27 0.61 0.45 -0.55 8.34 8.58 3kg8B1 PHE 1042 HA 0.03 0.32 1.00 -0.75 4.62 5.22 3kg8B1 PHE 1042 HB2 0.02 -0.02 -0.04 -0.04 3.15 3.08 3kg8B1 PHE 1042 HB3 0.05 -0.03 -0.31 -0.04 3.06 2.73 3kg8B1 PHE 1042 HD2 0.02 -0.04 -0.55 -0.04 7.28 6.67 3kg8B1 PHE 1042 HE2 -0.01 0.02 -0.52 -0.04 7.38 6.83 3kg8B1 PHE 1042 HZ -0.04 0.02 -0.34 -0.04 7.32 6.92 3kg8B1 GLN 1043 H 0.22 0.47 0.37 -0.55 8.47 8.98 3kg8B1 GLN 1043 HA 0.15 0.31 0.78 -0.75 4.36 4.85 3kg8B1 GLN 1043 HB2 0.10 -0.05 0.13 -0.04 2.15 2.28 3kg8B1 GLN 1043 HB3 0.11 0.01 0.01 -0.04 2.02 2.11 3kg8B1 GLN 1043 HG2 0.01 0.04 0.19 -0.04 2.40 2.59 3kg8B1 GLN 1043 HG3 0.00 -0.00 -0.21 -0.04 2.39 2.14 3kg8B1 GLN 1043 HE21 0.07 -0.02 -0.04 -0.04 6.97 6.94 3kg8B1 GLN 1043 HE22 0.03 -0.01 -0.08 -0.04 7.69 7.59 3kg8B1 VAL 1044 H 0.18 0.63 0.35 -0.55 8.24 8.85 3kg8B1 VAL 1044 HA 0.08 0.34 1.12 -0.75 4.13 4.91 3kg8B1 VAL 1044 HB 0.01 -0.14 0.18 -0.04 2.12 2.12 3kg8B1 VAL 1044 HG13 -0.03 0.00 -0.13 -0.04 0.97 0.77 3kg8B1 VAL 1044 HG23 0.04 0.01 -0.12 -0.04 0.95 0.84 3kg8B1 ILE 1045 H 0.09 0.73 0.41 -0.55 8.25 8.93 3kg8B1 ILE 1045 HA 0.05 0.25 1.18 -0.75 4.18 4.90 3kg8B1 ILE 1045 HB 0.36 0.07 0.15 -0.04 1.89 2.43 3kg8B1 ILE 1045 HG12 0.13 0.03 -0.03 -0.04 1.49 1.58 3kg8B1 ILE 1045 HG13 0.16 -0.11 -0.08 -0.04 1.21 1.15 3kg8B1 ILE 1045 HG23 0.19 -0.03 -0.22 -0.04 0.93 0.83 3kg8B1 ILE 1045 HD13 0.05 -0.00 -0.11 -0.04 0.88 0.77 3kg8B1 SER 1046 H 0.20 0.43 0.41 -0.55 8.46 8.96 3kg8B1 SER 1046 HA -0.05 0.37 0.83 -0.75 4.49 4.89 3kg8B1 SER 1046 HB2 -0.01 0.02 -0.01 -0.04 3.95 3.92 3kg8B1 SER 1046 HB3 0.24 -0.05 -0.20 -0.04 3.93 3.88 3kg8B1 PHE 1047 H -0.29 0.50 0.40 -0.55 8.34 8.39 3kg8B1 PHE 1047 HA 0.14 0.05 0.56 -0.75 4.62 4.61 3kg8B1 PHE 1047 HB2 0.12 -0.03 0.17 -0.04 3.15 3.37 3kg8B1 PHE 1047 HB3 0.20 0.15 0.12 -0.04 3.06 3.49 3kg8B1 PHE 1047 HD2 0.06 0.02 -0.29 -0.04 7.28 7.03 3kg8B1 PHE 1047 HE2 -0.01 0.00 -0.10 -0.04 7.38 7.23 3kg8B1 PHE 1047 HZ -0.02 -0.01 -0.10 -0.04 7.32 7.15 3kg8B1 ASP 1048 H 0.28 0.16 0.15 -0.55 8.40 8.46 3kg8B1 ASP 1048 HA 0.12 0.24 0.85 -0.75 4.63 5.09 3kg8B1 ASP 1048 HB2 0.11 -0.01 0.07 -0.04 2.71 2.84 3kg8B1 ASP 1048 HB3 0.11 0.01 0.16 -0.04 2.70 2.95 3kg8B1 SER 1066 HA 0.05 -0.06 0.43 -0.75 4.49 4.16 3kg8B1 SER 1066 HB2 0.00 -0.03 0.11 -0.04 3.95 3.99 3kg8B1 SER 1066 HB3 0.08 -0.02 0.15 -0.04 3.93 4.10 3kg8B1 ASP 1067 H 0.12 0.05 0.20 -0.55 8.40 8.22 3kg8B1 ASP 1067 HA 0.21 0.25 1.06 -0.75 4.63 5.40 3kg8B1 ASP 1067 HB2 -0.07 0.00 0.16 -0.04 2.71 2.77 3kg8B1 ASP 1067 HB3 0.01 0.02 0.05 -0.04 2.70 2.74 3kg8B1 TRP 1068 H -0.21 0.34 0.27 -0.55 7.97 7.82 3kg8B1 TRP 1068 HA 0.11 0.13 0.72 -0.75 4.62 4.83 3kg8B1 TRP 1068 HB2 0.17 0.11 0.14 -0.04 3.23 3.61 3kg8B1 TRP 1068 HB3 0.05 0.06 -0.32 -0.04 3.23 2.97 3kg8B1 TRP 1068 HD1 0.02 0.08 -0.24 -0.04 7.22 7.03 3kg8B1 TRP 1068 HE1 0.00 -0.02 -0.12 -0.04 10.20 10.01 3kg8B1 TRP 1068 HE3 -0.04 -0.04 -0.36 -0.04 7.59 7.11 3kg8B1 TRP 1068 HZ2 -0.01 -0.03 -0.04 -0.04 7.44 7.33 3kg8B1 TRP 1068 HZ3 -0.03 0.18 0.06 -0.04 7.13 7.29 3kg8B1 TRP 1068 HH2 -0.02 -0.02 -0.01 -0.04 7.19 7.10 3kg8B1 ALA 1069 H 0.21 0.44 0.36 -0.55 8.40 8.87 3kg8B1 ALA 1069 HA -0.22 0.18 0.97 -0.75 4.34 4.51 3kg8B1 ALA 1069 HB3 -0.09 0.01 0.00 -0.04 1.41 1.29 3kg8B1 VAL 1070 H -0.20 0.21 0.16 -0.55 8.24 7.85 3kg8B1 VAL 1070 HA -0.07 0.23 0.98 -0.75 4.13 4.51 3kg8B1 VAL 1070 HB -0.07 -0.03 0.18 -0.04 2.12 2.15 3kg8B1 VAL 1070 HG13 0.01 -0.00 -0.05 -0.04 0.97 0.89 3kg8B1 VAL 1070 HG23 0.03 0.01 -0.06 -0.04 0.95 0.88 3kg8B1 HIS 1071 H -0.15 0.69 0.32 -0.55 8.41 8.72 3kg8B1 HIS 1071 HA -0.01 0.34 0.79 -0.75 4.63 5.00 3kg8B1 HIS 1071 HB2 -0.50 -0.05 -0.08 -0.04 3.26 2.59 3kg8B1 HIS 1071 HB3 -0.48 -0.02 -0.02 -0.04 3.20 2.64 3kg8B1 HIS 1071 HD2 -0.08 0.01 -0.42 -0.04 6.97 6.43 3kg8B1 HIS 1071 HE1 0.04 0.11 -0.14 -0.04 7.75 7.72 3kg8B1 ALA 1072 H 0.04 0.24 0.23 -0.55 8.40 8.36 3kg8B1 ALA 1072 HA 0.05 0.42 0.75 -0.75 4.34 4.80 3kg8B1 ALA 1072 HB3 0.26 -0.00 -0.03 -0.04 1.41 1.60 3kg8B1 THR 1073 H -0.15 0.44 0.39 -0.55 8.28 8.41 3kg8B1 THR 1073 HA -0.34 0.31 0.92 -0.75 4.39 4.53 3kg8B1 THR 1073 HB -0.25 0.01 0.24 -0.04 4.32 4.28 3kg8B1 THR 1073 HG23 -0.08 -0.01 -0.05 -0.04 1.22 1.03 3kg8B1 GLY 1074 H -0.83 0.33 0.36 -0.55 8.43 7.75 3kg8B1 GLY 1074 HA2 -0.33 0.05 0.33 -0.51 4.01 3.55 3kg8B1 GLY 1074 HA3 -0.43 0.23 0.72 -0.51 4.01 4.01 3kg8B1 LYS 1075 H -0.04 0.45 0.27 -0.55 8.42 8.54 3kg8B1 LYS 1075 HA 0.09 0.18 1.31 -0.75 4.32 5.14 3kg8B1 LYS 1075 HB2 0.10 0.17 0.03 -0.04 1.87 2.13 3kg8B1 LYS 1075 HB3 0.00 -0.08 -0.01 -0.04 1.79 1.65 3kg8B1 LYS 1075 HG2 0.02 -0.04 0.02 -0.04 1.46 1.42 3kg8B1 LYS 1075 HG3 0.09 -0.02 -0.11 -0.04 1.46 1.37 3kg8B1 LYS 1075 HD2 0.04 0.05 -0.09 -0.04 1.69 1.65 3kg8B1 LYS 1075 HD3 0.01 -0.02 -0.06 -0.04 1.68 1.56 3kg8B1 LYS 1075 HE2 0.02 -0.03 -0.06 -0.04 2.99 2.88 3kg8B1 LYS 1075 HE3 0.04 -0.02 -0.08 -0.04 2.99 2.90 3kg8B1 LEU 1076 H 0.36 1.03 0.44 -0.55 8.37 9.65 3kg8B1 LEU 1076 HA 0.23 0.19 0.96 -0.75 4.35 4.98 3kg8B1 LEU 1076 HB2 0.23 -0.01 0.02 -0.04 1.64 1.83 3kg8B1 LEU 1076 HB3 0.32 -0.07 0.05 -0.04 1.64 1.90 3kg8B1 LEU 1076 HG 0.26 -0.04 0.06 -0.04 1.64 1.88 3kg8B1 LEU 1076 HD13 -0.05 0.01 -0.06 -0.04 0.93 0.79 3kg8B1 LEU 1076 HD23 -0.18 -0.01 -0.07 -0.04 0.89 0.58 3kg8B1 SER 1077 H 0.22 0.41 0.32 -0.55 8.46 8.87 3kg8B1 SER 1077 HA 0.14 0.02 0.66 -0.75 4.49 4.55 3kg8B1 SER 1077 HB2 0.11 0.06 -0.37 -0.04 3.95 3.71 3kg8B1 SER 1077 HB3 0.09 -0.03 -0.18 -0.04 3.93 3.78 3kg8B1 VAL 1078 H -0.10 0.20 0.18 -0.55 8.24 7.97 3kg8B1 VAL 1078 HA -0.06 0.15 0.73 -0.75 4.13 4.18 3kg8B1 VAL 1078 HB -0.15 -0.01 0.20 -0.04 2.12 2.12 3kg8B1 VAL 1078 HG13 -0.07 0.02 -0.09 -0.04 0.97 0.78 3kg8B1 VAL 1078 HG23 -0.68 0.01 0.05 -0.04 0.95 0.29 3kg8B1 ALA 1079 H 0.03 0.26 -0.08 -0.55 8.40 8.06 3kg8B1 ALA 1079 HA 0.02 0.12 0.08 -0.75 4.34 3.81 3kg8B1 ALA 1079 HB3 -0.02 0.00 -0.23 -0.04 1.41 1.12 3kg8B1 GLN 1083 HA -0.09 -0.06 0.20 -0.75 4.36 3.66 3kg8B1 GLN 1083 HB2 -0.02 -0.01 0.07 -0.04 2.15 2.14 3kg8B1 GLN 1083 HB3 -0.03 -0.02 0.14 -0.04 2.02 2.07 3kg8B1 GLN 1083 HG2 -0.01 -0.01 0.01 -0.04 2.40 2.34 3kg8B1 GLN 1083 HG3 -0.03 -0.00 0.07 -0.04 2.39 2.39 3kg8B1 GLN 1083 HE21 0.11 0.04 -10.31 -0.04 6.97 -3.24 3kg8B1 GLN 1083 HE22 0.01 -0.01 0.78 -0.04 7.69 8.42 3kg8B1 SER 1084 H -0.14 0.28 0.19 -0.55 8.46 8.25 3kg8B1 SER 1084 HA -0.07 0.02 0.44 -0.75 4.49 4.12 3kg8B1 SER 1084 HB2 -0.06 0.24 -0.11 -0.04 3.95 3.98 3kg8B1 SER 1084 HB3 -0.09 -0.03 -0.18 -0.04 3.93 3.59 3kg8B1 LEU 1085 H -0.09 0.17 0.14 -0.55 8.37 8.05 3kg8B1 LEU 1085 HA -0.11 0.31 1.04 -0.75 4.35 4.84 3kg8B1 LEU 1085 HB2 -0.07 -0.05 0.06 -0.04 1.64 1.53 3kg8B1 LEU 1085 HB3 -0.08 0.05 -0.06 -0.04 1.64 1.52 3kg8B1 LEU 1085 HG -0.04 0.02 -0.25 -0.04 1.64 1.32 3kg8B1 LEU 1085 HD13 -0.05 -0.05 -0.14 -0.04 0.93 0.66 3kg8B1 LEU 1085 HD23 -0.01 0.06 -0.01 -0.04 0.89 0.88 3kg8B1 ILE 1086 H -0.23 0.60 0.31 -0.55 8.25 8.38 3kg8B1 ILE 1086 HA -0.30 0.15 0.58 -0.75 4.18 3.86 3kg8B1 ILE 1086 HB -1.24 -0.07 0.08 -0.04 1.89 0.62 3kg8B1 ILE 1086 HG12 -0.27 0.09 0.03 -0.04 1.49 1.30 3kg8B1 ILE 1086 HG13 -0.39 -0.03 -0.09 -0.04 1.21 0.66 3kg8B1 ILE 1086 HG23 -0.87 -0.01 -0.19 -0.04 0.93 -0.18 3kg8B1 ILE 1086 HD13 -0.16 0.01 -0.16 -0.04 0.88 0.53 3kg8B1 PRO 1087 HA -0.20 0.11 0.62 -0.51 4.44 4.47 3kg8B1 PRO 1087 HB2 -0.16 -0.16 0.11 -0.04 2.28 2.02 3kg8B1 PRO 1087 HB3 -0.14 0.10 0.07 -0.04 2.02 2.01 3kg8B1 PRO 1087 HG2 -0.18 -0.02 0.13 -0.04 2.03 1.92 3kg8B1 PRO 1087 HG3 -0.14 0.11 0.10 -0.04 2.03 2.06 3kg8B1 PRO 1087 HD2 -0.28 0.07 0.13 -0.04 3.68 3.56 3kg8B1 PRO 1087 HD3 -0.20 0.30 0.31 -0.04 3.65 4.01 3kg8B1 LEU 1088 H -0.22 0.29 0.18 -0.55 8.37 8.08 3kg8B1 LEU 1088 HA -0.26 0.08 0.23 -0.75 4.35 3.64 3kg8B1 LEU 1088 HB2 -0.19 0.09 0.07 -0.04 1.64 1.58 3kg8B1 LEU 1088 HB3 -0.29 -0.01 0.11 -0.04 1.64 1.41 3kg8B1 LEU 1088 HG -0.61 -0.01 -0.19 -0.04 1.64 0.79 3kg8B1 LEU 1088 HD13 -0.84 -0.01 -0.04 -0.04 0.93 0.01 3kg8B1 LEU 1088 HD23 -1.14 0.02 -0.04 -0.04 0.89 -0.31 3kg8B1 GLU 1089 H -0.20 0.09 -0.13 -0.55 8.60 7.81 3kg8B1 GLU 1089 HA -0.21 0.10 0.40 -0.75 4.29 3.83 3kg8B1 GLU 1089 HB2 -0.15 -0.01 0.08 -0.04 2.09 1.97 3kg8B1 GLU 1089 HB3 -0.13 0.02 -0.04 -0.04 1.99 1.80 3kg8B1 GLU 1089 HG2 -0.11 0.03 -0.07 -0.04 2.34 2.15 3kg8B1 GLU 1089 HG3 -0.14 0.02 0.03 -0.04 2.34 2.20 3kg8B1 GLU 1090 H -0.17 0.12 -0.30 -0.55 8.60 7.71 3kg8B1 GLU 1090 HA -0.11 0.08 0.41 -0.75 4.29 3.91 3kg8B1 GLU 1090 HB2 -0.16 0.11 0.12 -0.04 2.09 2.12 3kg8B1 GLU 1090 HB3 -0.13 0.03 -0.05 -0.04 1.99 1.81 3kg8B1 GLU 1090 HG2 -0.09 0.02 0.01 -0.04 2.34 2.25 3kg8B1 GLU 1090 HG3 -0.11 -0.08 -0.00 -0.04 2.34 2.11 3kg8B1 ILE 1091 H -0.24 0.33 -0.15 -0.55 8.25 7.64 3kg8B1 ILE 1091 HA -0.18 0.08 0.50 -0.75 4.18 3.83 3kg8B1 ILE 1091 HB -0.48 -0.00 -0.03 -0.04 1.89 1.33 3kg8B1 ILE 1091 HG12 -0.29 0.08 0.10 -0.04 1.49 1.34 3kg8B1 ILE 1091 HG13 -0.21 0.03 -0.10 -0.04 1.21 0.89 3kg8B1 ILE 1091 HG23 -0.60 0.02 -0.06 -0.04 0.93 0.25 3kg8B1 ILE 1091 HD13 -0.23 -0.02 -0.13 -0.04 0.88 0.46 3kg8B1 GLN 1092 H -0.24 0.55 -0.08 -0.55 8.47 8.16 3kg8B1 GLN 1092 HA -0.22 0.10 0.38 -0.75 4.36 3.86 3kg8B1 GLN 1092 HB2 -0.27 0.06 0.12 -0.04 2.15 2.02 3kg8B1 GLN 1092 HB3 -0.29 -0.01 -0.08 -0.04 2.02 1.60 3kg8B1 GLN 1092 HG2 -0.62 0.02 0.01 -0.04 2.40 1.77 3kg8B1 GLN 1092 HG3 -0.48 0.03 0.01 -0.04 2.39 1.91 3kg8B1 GLN 1092 HE21 -0.39 -0.04 -0.05 -0.04 6.97 6.46 3kg8B1 GLN 1092 HE22 -0.81 0.02 -0.04 -0.04 7.69 6.83 3kg8B1 ALA 1093 H -0.13 0.28 -0.53 -0.55 8.40 7.48 3kg8B1 ALA 1093 HA -0.07 0.03 0.38 -0.75 4.34 3.93 3kg8B1 ALA 1093 HB3 -0.06 0.03 0.07 -0.04 1.41 1.40 3kg8B1 ARG 1094 H -0.04 0.34 -0.33 -0.55 8.46 7.88 3kg8B1 ARG 1094 HA 0.02 0.15 0.86 -0.75 4.34 4.61 3kg8B1 ARG 1094 HB2 0.02 0.05 0.04 -0.04 1.90 1.97 3kg8B1 ARG 1094 HB3 0.04 -0.08 0.11 -0.04 1.80 1.83 3kg8B1 ARG 1094 HG2 0.00 -0.01 -0.05 -0.04 1.67 1.57 3kg8B1 ARG 1094 HG3 -0.02 -0.01 -0.17 -0.04 1.67 1.44 3kg8B1 ARG 1094 HD2 0.01 -0.03 -0.01 -0.04 3.22 3.15 3kg8B1 ARG 1094 HD3 -0.02 -0.02 -0.03 -0.04 3.22 3.11 3kg8B1 CYS 1095 H 0.01 0.45 -0.16 -0.55 8.50 8.26 3kg8B1 CYS 1095 HA 0.13 0.16 0.48 -0.75 4.58 4.59 3kg8B1 CYS 1095 HB2 0.14 -0.04 0.03 -0.04 2.97 3.05 3kg8B1 CYS 1095 HB3 0.26 0.13 -0.26 -0.04 2.97 3.05 3kg8B1 SER 1096 H 0.11 0.16 -0.14 -0.55 8.46 8.04 3kg8B1 SER 1096 HA 0.12 0.22 0.78 -0.75 4.49 4.86 3kg8B1 SER 1096 HB2 0.07 -0.08 0.08 -0.04 3.95 3.97 3kg8B1 SER 1096 HB3 0.03 0.16 -0.10 -0.04 3.93 3.98 3kg8B1 GLN 1097 H 0.16 0.38 0.09 -0.55 8.47 8.55 3kg8B1 GLN 1097 HA 0.12 0.05 0.65 -0.75 4.36 4.42 3kg8B1 GLN 1097 HB2 0.08 -0.02 0.13 -0.04 2.15 2.29 3kg8B1 GLN 1097 HB3 0.08 0.03 0.22 -0.04 2.02 2.31 3kg8B1 GLN 1097 HG2 0.03 0.09 -0.18 -0.04 2.40 2.31 3kg8B1 GLN 1097 HG3 0.05 -0.02 0.04 -0.04 2.39 2.41 3kg8B1 GLN 1097 HE21 0.02 -0.01 -0.00 -0.04 6.97 6.93 3kg8B1 GLN 1097 HE22 0.02 -0.00 0.00 -0.04 7.69 7.67 3kg8B1 LYS 1098 H 0.13 0.19 0.28 -0.55 8.42 8.47 3kg8B1 LYS 1098 HA -0.45 0.17 0.64 -0.75 4.32 3.92 3kg8B1 LYS 1098 HB2 0.11 0.06 0.20 -0.04 1.87 2.20 3kg8B1 LYS 1098 HB3 -0.06 -0.06 0.09 -0.04 1.79 1.72 3kg8B1 LYS 1098 HG2 -0.82 0.04 0.05 -0.04 1.46 0.69 3kg8B1 LYS 1098 HG3 0.01 -0.03 0.03 -0.04 1.46 1.43 3kg8B1 LYS 1098 HD2 -0.18 -0.06 -0.10 -0.04 1.69 1.31 3kg8B1 LYS 1098 HD3 -0.41 0.09 -0.09 -0.04 1.68 1.24 3kg8B1 LYS 1098 HE2 -0.38 -0.05 0.05 -0.04 2.99 2.57 3kg8B1 LYS 1098 HE3 -0.91 -0.01 0.04 -0.04 2.99 2.07 3kg8B1 ILE 1099 H -0.37 0.81 0.43 -0.55 8.25 8.57 3kg8B1 ILE 1099 HA -0.10 0.10 0.92 -0.75 4.18 4.35 3kg8B1 ILE 1099 HB -0.11 -0.00 -0.02 -0.04 1.89 1.71 3kg8B1 ILE 1099 HG12 -0.03 0.09 -0.43 -0.04 1.49 1.07 3kg8B1 ILE 1099 HG13 -0.03 0.01 -0.07 -0.04 1.21 1.08 3kg8B1 ILE 1099 HG23 -0.08 -0.02 -0.19 -0.04 0.93 0.60 3kg8B1 ILE 1099 HD13 -0.03 0.02 0.05 -0.04 0.88 0.88 3kg8B1 ASP 1100 H -0.09 0.18 0.14 -0.55 8.40 8.08 3kg8B1 ASP 1100 HA -0.11 0.07 0.59 -0.75 4.63 4.41 3kg8B1 ASP 1100 HB2 -0.06 0.09 0.19 -0.04 2.71 2.90 3kg8B1 ASP 1100 HB3 -0.05 -0.08 0.16 -0.04 2.70 2.68 3kg8B1 SER 1101 H -0.11 0.25 0.24 -0.55 8.46 8.29 3kg8B1 SER 1101 HA -0.15 0.08 0.31 -0.75 4.49 3.97 3kg8B1 SER 1101 HB2 -0.09 0.04 -0.15 -0.04 3.95 3.70 3kg8B1 SER 1101 HB3 -0.11 -0.04 -0.21 -0.04 3.93 3.53 3kg8B1 ALA 1102 H -0.03 0.04 -0.38 -0.55 8.40 7.49 3kg8B1 ALA 1102 HA 0.19 0.12 0.47 -0.75 4.34 4.37 3kg8B1 ALA 1102 HB3 -0.00 0.03 0.03 -0.04 1.41 1.42 3kg8B1 GLU 1103 H -0.05 0.41 -0.30 -0.55 8.60 8.12 3kg8B1 GLU 1103 HA 0.01 0.06 0.42 -0.75 4.29 4.02 3kg8B1 GLU 1103 HB2 -0.05 0.17 0.07 -0.04 2.09 2.24 3kg8B1 GLU 1103 HB3 -0.01 0.05 -0.01 -0.04 1.99 1.98 3kg8B1 GLU 1103 HG2 -0.01 0.01 0.01 -0.04 2.34 2.31 3kg8B1 GLU 1103 HG3 -0.03 -0.10 0.05 -0.04 2.34 2.22 3kg8B1 ILE 1104 H -0.16 0.22 -0.31 -0.55 8.25 7.45 3kg8B1 ILE 1104 HA -0.09 0.11 0.41 -0.75 4.18 3.85 3kg8B1 ILE 1104 HB -0.52 0.14 0.10 -0.04 1.89 1.57 3kg8B1 ILE 1104 HG12 -0.15 -0.01 -0.12 -0.04 1.49 1.17 3kg8B1 ILE 1104 HG13 -0.16 -0.03 -0.06 -0.04 1.21 0.91 3kg8B1 ILE 1104 HG23 -0.21 0.00 -0.17 -0.04 0.93 0.52 3kg8B1 ILE 1104 HD13 -0.16 0.01 -0.08 -0.04 0.88 0.61 3kg8B1 TYR 1105 H -0.32 0.28 -0.11 -0.55 8.29 7.59 3kg8B1 TYR 1105 HA 0.10 0.06 0.45 -0.75 4.56 4.42 3kg8B1 TYR 1105 HB2 -0.02 0.06 0.12 -0.04 3.06 3.18 3kg8B1 TYR 1105 HB3 0.03 0.01 0.06 -0.04 2.98 3.05 3kg8B1 TYR 1105 HD2 0.04 -0.04 -0.02 -0.04 7.15 7.09 3kg8B1 TYR 1105 HE2 0.06 0.08 -0.02 -0.04 6.85 6.92 3kg8B1 GLN 1106 H 0.10 0.58 -0.16 -0.55 8.47 8.44 3kg8B1 GLN 1106 HA 0.09 0.00 0.48 -0.75 4.36 4.17 3kg8B1 GLN 1106 HB2 0.00 0.01 0.06 -0.04 2.15 2.18 3kg8B1 GLN 1106 HB3 0.05 0.04 0.10 -0.04 2.02 2.17 3kg8B1 GLN 1106 HG2 0.00 -0.05 -0.05 -0.04 2.40 2.26 3kg8B1 GLN 1106 HG3 0.05 0.06 -0.19 -0.04 2.39 2.26 3kg8B1 GLN 1106 HE21 -0.21 -0.01 -0.02 -0.04 6.97 6.70 3kg8B1 GLN 1106 HE22 -0.12 -0.01 -0.01 -0.04 7.69 7.50 3kg8B1 HIS 1107 H 0.17 0.53 -0.21 -0.55 8.41 8.36 3kg8B1 HIS 1107 HA 0.05 0.04 0.43 -0.75 4.63 4.40 3kg8B1 HIS 1107 HB2 0.02 0.07 0.16 -0.04 3.26 3.46 3kg8B1 HIS 1107 HB3 0.03 0.11 0.18 -0.04 3.20 3.47 3kg8B1 HIS 1107 HD2 0.03 0.01 0.01 -0.04 6.97 6.98 3kg8B1 HIS 1107 HE1 0.10 -0.08 -0.04 -0.04 7.75 7.68 3kg8B1 LEU 1108 H 0.22 0.37 -0.19 -0.55 8.37 8.23 3kg8B1 LEU 1108 HA 0.11 0.05 0.34 -0.75 4.35 4.09 3kg8B1 LEU 1108 HB2 0.21 0.05 0.18 -0.04 1.64 2.04 3kg8B1 LEU 1108 HB3 0.12 0.03 0.05 -0.04 1.64 1.80 3kg8B1 LEU 1108 HG 0.22 0.05 0.04 -0.04 1.64 1.90 3kg8B1 LEU 1108 HD13 0.17 -0.03 -0.04 -0.04 0.93 0.99 3kg8B1 LEU 1108 HD23 0.16 -0.01 -0.04 -0.04 0.89 0.97 3kg8B1 TRP 1109 H 0.31 0.65 0.00 -0.55 7.97 8.39 3kg8B1 TRP 1109 HA -0.12 -0.01 0.18 -0.75 4.62 3.92 3kg8B1 TRP 1109 HB2 -0.10 0.11 0.16 -0.04 3.23 3.36 3kg8B1 TRP 1109 HB3 -0.09 0.06 0.12 -0.04 3.23 3.27 3kg8B1 TRP 1109 HD1 -0.14 0.04 -0.21 -0.04 7.22 6.87 3kg8B1 TRP 1109 HE1 -0.17 -0.03 -0.05 -0.04 10.20 9.91 3kg8B1 TRP 1109 HE3 -0.20 0.03 0.07 -0.04 7.59 7.44 3kg8B1 TRP 1109 HZ2 -0.13 -0.02 -0.04 -0.04 7.44 7.21 3kg8B1 TRP 1109 HZ3 -0.10 0.05 -0.16 -0.04 7.13 6.88 3kg8B1 TRP 1109 HH2 -0.06 -0.03 -0.07 -0.04 7.19 6.99 3kg8B1 ASP 1110 H 0.15 0.55 -0.37 -0.55 8.40 8.18 3kg8B1 ASP 1110 HA 0.05 -0.05 0.52 -0.75 4.63 4.40 3kg8B1 ASP 1110 HB2 -0.04 0.28 0.17 -0.04 2.71 3.08 3kg8B1 ASP 1110 HB3 -0.03 -0.03 0.08 -0.04 2.70 2.69 3kg8B1 ARG 1111 H -0.04 0.32 -0.27 -0.55 8.46 7.92 3kg8B1 ARG 1111 HA -0.07 0.28 0.76 -0.75 4.34 4.55 3kg8B1 ARG 1111 HB2 -0.02 -0.12 0.09 -0.04 1.90 1.82 3kg8B1 ARG 1111 HB3 -0.03 0.00 0.05 -0.04 1.80 1.79 3kg8B1 ARG 1111 HG2 -0.19 0.38 0.10 -0.04 1.67 1.93 3kg8B1 ARG 1111 HG3 -0.06 -0.19 -0.10 -0.04 1.67 1.28 3kg8B1 ARG 1111 HD2 -0.09 0.05 -0.29 -0.04 3.22 2.86 3kg8B1 ARG 1111 HD3 -0.10 0.17 -0.40 -0.04 3.22 2.85 3kg8B1 GLN 1112 H -0.13 0.34 -0.65 -0.55 8.47 7.49 3kg8B1 GLN 1112 HA -0.32 0.04 0.29 -0.75 4.36 3.62 3kg8B1 GLN 1112 HB2 -0.57 0.30 0.21 -0.04 2.15 2.05 3kg8B1 GLN 1112 HB3 -1.04 -0.33 0.25 -0.04 2.02 0.86 3kg8B1 GLN 1112 HG2 -0.37 0.12 -0.33 -0.04 2.40 1.79 3kg8B1 GLN 1112 HG3 -1.54 -0.08 -0.04 -0.04 2.39 0.69 3kg8B1 GLN 1112 HE21 -0.13 -0.06 0.02 -0.04 6.97 6.75 3kg8B1 GLN 1112 HE22 -0.14 0.09 -0.01 -0.04 7.69 7.58 3kg8B1 ILE 1113 H -0.07 0.54 -0.42 -0.55 8.25 7.75 3kg8B1 ILE 1113 HA -0.19 0.17 0.72 -0.75 4.18 4.13 3kg8B1 ILE 1113 HB 0.02 -0.08 0.04 -0.04 1.89 1.82 3kg8B1 ILE 1113 HG12 -0.05 0.00 -0.18 -0.04 1.49 1.23 3kg8B1 ILE 1113 HG13 -0.03 0.16 -0.19 -0.04 1.21 1.12 3kg8B1 ILE 1113 HG23 -0.15 -0.03 -0.17 -0.04 0.93 0.54 3kg8B1 ILE 1113 HD13 0.07 -0.03 -0.08 -0.04 0.88 0.80 3kg8B1 HIS 1114 H -0.20 0.80 0.17 -0.55 8.41 8.63 3kg8B1 HIS 1114 HA -0.18 0.05 0.51 -0.75 4.63 4.26 3kg8B1 HIS 1114 HB2 -0.41 0.04 0.15 -0.04 3.26 2.99 3kg8B1 HIS 1114 HB3 -0.51 -0.05 -0.06 -0.04 3.20 2.54 3kg8B1 HIS 1114 HD2 -0.85 -0.05 -0.04 -0.04 6.97 5.98 3kg8B1 HIS 1114 HE1 -0.80 0.17 0.05 -0.04 7.75 7.12 3kg8B1 LEU 1115 H 0.26 0.22 0.16 -0.55 8.37 8.47 3kg8B1 LEU 1115 HA -0.02 0.37 0.91 -0.75 4.35 4.85 3kg8B1 LEU 1115 HB2 0.15 -0.05 0.12 -0.04 1.64 1.82 3kg8B1 LEU 1115 HB3 0.17 0.01 -0.02 -0.04 1.64 1.75 3kg8B1 LEU 1115 HG 0.05 0.06 -0.16 -0.04 1.64 1.56 3kg8B1 LEU 1115 HD13 0.33 0.01 -0.04 -0.04 0.93 1.18 3kg8B1 LEU 1115 HD23 -0.17 -0.00 -0.04 -0.04 0.89 0.64 3kg8B1 GLY 1116 H 0.13 0.51 0.31 -0.55 8.43 8.83 3kg8B1 GLY 1116 HA2 0.11 0.16 0.66 -0.51 4.01 4.43 3kg8B1 GLY 1116 HA3 0.13 -0.03 0.38 -0.51 4.01 3.98 3kg8B1 GLN 1117 H 0.03 0.16 0.13 -0.55 8.47 8.25 3kg8B1 GLN 1117 HA -0.07 0.19 0.20 -0.75 4.36 3.92 3kg8B1 GLN 1117 HB2 -0.09 0.02 0.07 -0.04 2.15 2.11 3kg8B1 GLN 1117 HB3 -0.07 0.07 0.11 -0.04 2.02 2.09 3kg8B1 GLN 1117 HG2 0.00 -0.05 0.13 -0.04 2.40 2.44 3kg8B1 GLN 1117 HG3 -0.04 -0.05 -0.02 -0.04 2.39 2.25 3kg8B1 GLN 1117 HE21 -0.03 0.04 -0.00 -0.04 6.97 6.94 3kg8B1 GLN 1117 HE22 -0.02 -0.01 -0.00 -0.04 7.69 7.61 3kg8B1 SER 1118 H 0.08 0.08 -0.18 -0.55 8.46 7.91 3kg8B1 SER 1118 HA -0.13 0.08 0.39 -0.75 4.49 4.08 3kg8B1 SER 1118 HB2 -0.05 -0.00 -0.00 -0.04 3.95 3.85 3kg8B1 SER 1118 HB3 0.03 -0.02 -0.02 -0.04 3.93 3.89 3kg8B1 PHE 1119 H 0.33 0.27 -0.38 -0.55 8.34 8.01 3kg8B1 PHE 1119 HA 0.27 0.07 0.73 -0.75 4.62 4.94 3kg8B1 PHE 1119 HB2 0.14 0.14 0.06 -0.04 3.15 3.45 3kg8B1 PHE 1119 HB3 0.19 -0.00 0.08 -0.04 3.06 3.28 3kg8B1 PHE 1119 HD2 0.19 -0.05 -0.09 -0.04 7.28 7.29 3kg8B1 PHE 1119 HE2 0.17 0.06 -0.17 -0.04 7.38 7.40 3kg8B1 PHE 1119 HZ 0.13 -0.03 -0.14 -0.04 7.32 7.24 3kg8B1 ARG 1120 H 0.07 0.37 -0.50 -0.55 8.46 7.84 3kg8B1 ARG 1120 HA 0.14 0.10 0.78 -0.75 4.34 4.61 3kg8B1 ARG 1120 HB2 -0.18 0.03 0.15 -0.04 1.90 1.85 3kg8B1 ARG 1120 HB3 -0.32 0.01 0.12 -0.04 1.80 1.57 3kg8B1 ARG 1120 HG2 -2.05 -0.03 -0.04 -0.04 1.67 -0.49 3kg8B1 ARG 1120 HG3 -0.43 0.02 -0.25 -0.04 1.67 0.96 3kg8B1 ARG 1120 HD2 -0.20 0.18 -0.38 -0.04 3.22 2.78 3kg8B1 ARG 1120 HD3 -0.27 -0.11 -0.14 -0.04 3.22 2.66 3kg8B1 TRP 1121 H 0.51 0.20 -0.19 -0.55 7.97 7.94 3kg8B1 TRP 1121 HA -0.05 0.31 0.59 -0.75 4.62 4.72 3kg8B1 TRP 1121 HB2 -0.02 -0.04 -0.00 -0.04 3.23 3.13 3kg8B1 TRP 1121 HB3 -0.07 -0.10 -0.15 -0.04 3.23 2.87 3kg8B1 TRP 1121 HD1 -0.12 -0.02 -0.32 -0.04 7.22 6.72 3kg8B1 TRP 1121 HE1 -0.38 0.02 -0.09 -0.04 10.20 9.72 3kg8B1 TRP 1121 HE3 -0.11 -0.05 -0.39 -0.04 7.59 7.00 3kg8B1 TRP 1121 HZ2 -0.44 -0.08 -0.06 -0.04 7.44 6.82 3kg8B1 TRP 1121 HZ3 -0.10 0.05 -0.18 -0.04 7.13 6.87 3kg8B1 TRP 1121 HH2 -0.15 0.03 -0.06 -0.04 7.19 6.96 3kg8B1 ILE 1122 H 0.34 0.04 -0.03 -0.55 8.25 8.06 3kg8B1 ILE 1122 HA 0.08 0.06 0.44 -0.75 4.18 4.01 3kg8B1 ILE 1122 HB 0.06 0.00 0.06 -0.04 1.89 1.97 3kg8B1 ILE 1122 HG12 0.04 0.00 -0.09 -0.04 1.49 1.40 3kg8B1 ILE 1122 HG13 0.13 -0.10 0.02 -0.04 1.21 1.23 3kg8B1 ILE 1122 HG23 -0.05 -0.00 -0.18 -0.04 0.93 0.65 3kg8B1 ILE 1122 HD13 -0.03 0.06 -0.10 -0.04 0.88 0.77 3kg8B1 GLU 1123 H -0.01 0.73 0.55 -0.55 8.60 9.32 3kg8B1 GLU 1123 HA 0.01 0.13 0.69 -0.75 4.29 4.36 3kg8B1 GLU 1123 HB2 -0.05 0.07 0.03 -0.04 2.09 2.10 3kg8B1 GLU 1123 HB3 -0.08 0.05 0.04 -0.04 1.99 1.96 3kg8B1 GLU 1123 HG2 -0.06 -0.05 -0.09 -0.04 2.34 2.10 3kg8B1 GLU 1123 HG3 -0.05 -0.03 -0.19 -0.04 2.34 2.03 3kg8B1 GLN 1124 H -0.06 0.33 0.40 -0.55 8.47 8.59 3kg8B1 GLN 1124 HA -0.25 0.13 0.81 -0.75 4.36 4.30 3kg8B1 GLN 1124 HB2 0.00 -0.09 0.10 -0.04 2.15 2.12 3kg8B1 GLN 1124 HB3 -0.91 0.05 0.03 -0.04 2.02 1.16 3kg8B1 GLN 1124 HG2 -0.18 0.03 0.09 -0.04 2.40 2.29 3kg8B1 GLN 1124 HG3 -0.06 0.03 -0.32 -0.04 2.39 2.01 3kg8B1 GLN 1124 HE21 0.32 -0.00 -0.02 -0.04 6.97 7.23 3kg8B1 GLN 1124 HE22 0.03 0.01 0.01 -0.04 7.69 7.70 3kg8B1 VAL 1125 H -0.56 0.30 0.27 -0.55 8.24 7.70 3kg8B1 VAL 1125 HA -0.02 0.27 1.19 -0.75 4.13 4.81 3kg8B1 VAL 1125 HB -0.18 0.09 0.04 -0.04 2.12 2.03 3kg8B1 VAL 1125 HG13 -0.02 -0.00 -0.18 -0.04 0.97 0.74 3kg8B1 VAL 1125 HG23 -0.12 -0.03 -0.24 -0.04 0.95 0.52 3kg8B1 TRP 1126 H 0.40 0.98 0.39 -0.55 7.97 9.20 3kg8B1 TRP 1126 HA 0.06 0.22 0.83 -0.75 4.62 4.97 3kg8B1 TRP 1126 HB2 0.11 -0.09 0.14 -0.04 3.23 3.36 3kg8B1 TRP 1126 HB3 0.07 0.26 -0.28 -0.04 3.23 3.24 3kg8B1 TRP 1126 HD1 0.05 0.07 -0.34 -0.04 7.22 6.95 3kg8B1 TRP 1126 HE1 0.05 -0.02 -0.01 -0.04 10.20 10.17 3kg8B1 TRP 1126 HE3 0.23 0.15 -0.19 -0.04 7.59 7.74 3kg8B1 TRP 1126 HZ2 0.10 -0.00 -0.04 -0.04 7.44 7.46 3kg8B1 TRP 1126 HZ3 0.35 -0.08 -0.13 -0.04 7.13 7.22 3kg8B1 TRP 1126 HH2 0.19 -0.01 -0.05 -0.04 7.19 7.27 3kg8B1 LEU 1127 H 0.13 0.86 0.21 -0.55 8.37 9.03 3kg8B1 LEU 1127 HA 0.12 0.07 0.79 -0.75 4.35 4.57 3kg8B1 LEU 1127 HB2 0.04 0.00 0.10 -0.04 1.64 1.74 3kg8B1 LEU 1127 HB3 0.06 -0.04 0.06 -0.04 1.64 1.68 3kg8B1 LEU 1127 HG 0.05 0.06 0.11 -0.04 1.64 1.82 3kg8B1 LEU 1127 HD13 0.00 0.06 -0.04 -0.04 0.93 0.92 3kg8B1 LEU 1127 HD23 0.02 -0.00 0.03 -0.04 0.89 0.89 3kg8B1 GLY 1128 H 0.10 0.57 0.38 -0.55 8.43 8.94 3kg8B1 GLY 1128 HA2 0.09 0.11 0.88 -0.51 4.01 4.58 3kg8B1 GLY 1128 HA3 0.10 0.10 0.51 -0.51 4.01 4.22 3kg8B1 GLU 1129 H 0.07 0.24 0.18 -0.55 8.60 8.54 3kg8B1 GLU 1129 HA 0.05 0.16 0.94 -0.75 4.29 4.68 3kg8B1 GLU 1129 HB2 0.04 0.00 0.26 -0.04 2.09 2.36 3kg8B1 GLU 1129 HB3 0.03 0.02 0.12 -0.04 1.99 2.12 3kg8B1 GLU 1129 HG2 0.04 0.03 0.03 -0.04 2.34 2.39 3kg8B1 GLU 1129 HG3 0.04 -0.03 -0.00 -0.04 2.34 2.32 3kg8B1 GLY 1130 H 0.05 0.28 0.16 -0.55 8.43 8.38 3kg8B1 GLY 1130 HA2 0.07 0.10 0.42 -0.51 4.01 4.09 3kg8B1 GLY 1130 HA3 0.03 0.06 0.58 -0.51 4.01 4.17 3kg8B1 GLU 1131 H 0.06 0.11 -0.34 -0.55 8.60 7.89 3kg8B1 GLU 1131 HA -0.02 0.32 0.84 -0.75 4.29 4.69 3kg8B1 GLU 1131 HB2 0.00 -0.00 0.02 -0.04 2.09 2.06 3kg8B1 GLU 1131 HB3 0.03 0.06 -0.14 -0.04 1.99 1.90 3kg8B1 GLU 1131 HG2 0.10 -0.16 -0.16 -0.04 2.34 2.08 3kg8B1 GLU 1131 HG3 0.21 0.01 -0.27 -0.04 2.34 2.25 3kg8B1 VAL 1132 H -0.02 0.60 0.37 -0.55 8.24 8.63 3kg8B1 VAL 1132 HA 0.16 0.20 1.01 -0.75 4.13 4.74 3kg8B1 VAL 1132 HB 0.05 -0.02 -0.00 -0.04 2.12 2.11 3kg8B1 VAL 1132 HG13 0.10 -0.01 -0.19 -0.04 0.97 0.83 3kg8B1 VAL 1132 HG23 0.04 -0.03 -0.30 -0.04 0.95 0.61 3kg8B1 LEU 1133 H 0.30 0.85 0.38 -0.55 8.37 9.34 3kg8B1 LEU 1133 HA 0.38 0.34 1.12 -0.75 4.35 5.43 3kg8B1 LEU 1133 HB2 0.31 -0.03 -0.03 -0.04 1.64 1.85 3kg8B1 LEU 1133 HB3 0.37 0.06 0.16 -0.04 1.64 2.19 3kg8B1 LEU 1133 HG 0.58 -0.04 -0.29 -0.04 1.64 1.85 3kg8B1 LEU 1133 HD13 0.33 0.05 -0.04 -0.04 0.93 1.23 3kg8B1 LEU 1133 HD23 -0.19 -0.01 -0.10 -0.04 0.89 0.54 3kg8B1 CYS 1134 H 0.33 0.59 0.37 -0.55 8.50 9.24 3kg8B1 CYS 1134 HA 0.28 0.30 1.23 -0.75 4.58 5.64 3kg8B1 CYS 1134 HB2 0.09 -0.10 0.04 -0.04 2.97 2.96 3kg8B1 CYS 1134 HB3 0.06 0.05 0.07 -0.04 2.97 3.11 3kg8B1 GLN 1135 H 0.18 0.34 0.31 -0.55 8.47 8.75 3kg8B1 GLN 1135 HA -0.70 0.30 1.15 -0.75 4.36 4.36 3kg8B1 GLN 1135 HB2 -1.52 0.06 0.13 -0.04 2.15 0.78 3kg8B1 GLN 1135 HB3 -0.33 -0.02 0.11 -0.04 2.02 1.75 3kg8B1 GLN 1135 HG2 -0.05 -0.10 0.07 -0.04 2.40 2.29 3kg8B1 GLN 1135 HG3 -0.22 0.02 -0.29 -0.04 2.39 1.86 3kg8B1 GLN 1135 HE21 -0.06 -0.01 -0.04 -0.04 6.97 6.82 3kg8B1 GLN 1135 HE22 -0.80 0.02 -0.02 -0.04 7.69 6.85 3kg8B1 MET 1136 H -0.36 0.72 0.36 -0.55 8.47 8.63 3kg8B1 MET 1136 HA 0.01 0.32 1.00 -0.75 4.52 5.10 3kg8B1 MET 1136 HB2 0.03 -0.06 -0.08 -0.04 2.15 2.00 3kg8B1 MET 1136 HB3 0.32 0.03 -0.21 -0.04 2.03 2.12 3kg8B1 MET 1136 HG2 0.11 -0.03 -0.42 -0.04 2.63 2.25 3kg8B1 MET 1136 HG3 0.00 -0.06 -0.60 -0.04 2.56 1.86 3kg8B1 MET 1136 HE3 0.00 0.00 -0.28 -0.04 2.10 1.78 3kg8B1 LYS 1137 H -0.01 0.67 0.28 -0.55 8.42 8.81 3kg8B1 LYS 1137 HA -0.10 0.43 1.09 -0.75 4.32 4.98 3kg8B1 LYS 1137 HB2 -0.14 0.00 0.07 -0.04 1.87 1.75 3kg8B1 LYS 1137 HB3 -0.17 0.06 0.03 -0.04 1.79 1.68 3kg8B1 LYS 1137 HG2 -0.13 0.06 -0.02 -0.04 1.46 1.34 3kg8B1 LYS 1137 HG3 -0.13 -0.10 -0.22 -0.04 1.46 0.97 3kg8B1 LYS 1137 HD2 -0.09 -0.00 -0.04 -0.04 1.69 1.52 3kg8B1 LYS 1137 HD3 -0.10 0.02 -0.02 -0.04 1.68 1.55 3kg8B1 LYS 1137 HE2 -0.08 -0.03 -0.05 -0.04 2.99 2.79 3kg8B1 LYS 1137 HE3 -0.09 -0.03 -0.07 -0.04 2.99 2.76 3kg8B1 VAL 1138 H -0.29 0.31 0.20 -0.55 8.24 7.91 3kg8B1 VAL 1138 HA -2.20 0.01 0.48 -0.75 4.13 1.67 3kg8B1 VAL 1138 HB -0.51 -0.04 0.08 -0.04 2.12 1.61 3kg8B1 VAL 1138 HG13 -0.20 0.00 0.15 -0.04 0.97 0.88 3kg8B1 VAL 1138 HG23 -0.46 0.01 -0.12 -0.04 0.95 0.34 3kg8B1 PRO 1139 HA -0.36 0.08 0.51 -0.51 4.44 4.16 3kg8B1 PRO 1139 HB2 -0.37 -0.23 -0.03 -0.04 2.28 1.60 3kg8B1 PRO 1139 HB3 -0.30 0.13 0.03 -0.04 2.02 1.83 3kg8B1 PRO 1139 HG2 -0.67 0.12 0.01 -0.04 2.03 1.46 3kg8B1 PRO 1139 HG3 -0.68 0.22 -0.13 -0.04 2.03 1.40 3kg8B1 PRO 1139 HD2 -1.48 -0.02 0.18 -0.04 3.68 2.33 3kg8B1 PRO 1139 HD3 -2.78 0.16 0.25 -0.04 3.65 1.24 3kg8B1 LYS 1140 H -0.19 0.13 0.15 -0.55 8.42 7.95 3kg8B1 LYS 1140 HA -0.15 0.17 0.32 -0.75 4.32 3.91 3kg8B1 LYS 1140 HB2 -0.10 -0.06 0.06 -0.04 1.87 1.72 3kg8B1 LYS 1140 HB3 -0.09 0.02 0.02 -0.04 1.79 1.71 3kg8B1 LYS 1140 HG2 -0.11 0.06 0.05 -0.04 1.46 1.42 3kg8B1 LYS 1140 HG3 -0.12 -0.01 0.10 -0.04 1.46 1.39 3kg8B1 LYS 1140 HD2 -0.07 0.00 0.01 -0.04 1.69 1.60 3kg8B1 LYS 1140 HD3 -0.07 0.01 0.02 -0.04 1.68 1.59 3kg8B1 LYS 1140 HE2 -0.07 -0.02 0.00 -0.04 2.99 2.86 3kg8B1 LYS 1140 HE3 -0.06 -0.00 0.00 -0.04 2.99 2.89 3kg8B1 THR 1141 H -0.14 -0.00 -0.31 -0.55 8.28 7.27 3kg8B1 THR 1141 HA -0.06 0.09 0.30 -0.75 4.39 3.97 3kg8B1 THR 1141 HB -0.02 0.00 -0.08 -0.04 4.32 4.18 3kg8B1 THR 1141 HG23 -0.03 -0.00 -0.02 -0.04 1.22 1.13 3kg8B1 ILE 1142 H -0.21 0.30 -0.40 -0.55 8.25 7.39 3kg8B1 ILE 1142 HA -0.07 0.05 0.79 -0.75 4.18 4.20 3kg8B1 ILE 1142 HB -0.36 0.13 0.02 -0.04 1.89 1.63 3kg8B1 ILE 1142 HG12 -0.26 -0.04 -0.08 -0.04 1.49 1.06 3kg8B1 ILE 1142 HG13 -0.19 -0.14 -0.17 -0.04 1.21 0.66 3kg8B1 ILE 1142 HG23 -0.35 -0.03 -0.20 -0.04 0.93 0.31 3kg8B1 ILE 1142 HD13 -0.43 0.02 0.01 -0.04 0.88 0.45 3kg8B1 LEU 1143 H -0.02 0.04 0.10 -0.55 8.37 7.94 3kg8B1 LEU 1143 HA -0.06 0.27 0.77 -0.75 4.35 4.58 3kg8B1 LEU 1143 HB2 0.01 -0.05 0.12 -0.04 1.64 1.67 3kg8B1 LEU 1143 HB3 -0.01 0.01 0.03 -0.04 1.64 1.62 3kg8B1 LEU 1143 HG -0.02 0.03 -0.10 -0.04 1.64 1.51 3kg8B1 LEU 1143 HD13 -0.00 -0.01 0.01 -0.04 0.93 0.89 3kg8B1 LEU 1143 HD23 -0.04 0.04 -0.11 -0.04 0.89 0.73 3kg8B1 ASN 1144 H 0.06 0.08 0.06 -0.55 8.53 8.18 3kg8B1 ASN 1144 HA 0.05 0.19 0.67 -0.75 4.76 4.91 3kg8B1 ASN 1144 HB2 0.05 0.02 0.09 -0.04 2.88 3.00 3kg8B1 ASN 1144 HB3 0.10 0.03 0.23 -0.04 2.79 3.12 3kg8B1 ASN 1144 HD21 0.01 0.05 -0.01 -0.04 7.03 7.04 3kg8B1 ASN 1144 HD22 0.02 0.01 0.00 -0.04 7.74 7.73 3kg8B1 THR 1145 H 0.06 0.43 0.00 -0.55 8.28 8.22 3kg8B1 THR 1145 HA 0.25 0.06 0.52 -0.75 4.39 4.47 3kg8B1 THR 1145 HB 0.16 -0.01 0.00 -0.04 4.32 4.43 3kg8B1 THR 1145 HG23 0.01 -0.01 -0.16 -0.04 1.22 1.03 3kg8B1 THR 1146 H 0.09 0.05 -0.14 -0.55 8.28 7.74 3kg8B1 THR 1146 HA 0.10 0.21 0.41 -0.75 4.39 4.37 3kg8B1 THR 1146 HB 0.05 0.06 0.03 -0.04 4.32 4.41 3kg8B1 THR 1146 HG23 0.05 0.00 0.02 -0.04 1.22 1.26 3kg8B1 LYS 1147 H 0.08 0.05 -0.40 -0.55 8.42 7.59 3kg8B1 LYS 1147 HA -0.08 0.15 0.50 -0.75 4.32 4.14 3kg8B1 LYS 1147 HB2 -0.06 -0.08 0.04 -0.04 1.87 1.73 3kg8B1 LYS 1147 HB3 -0.31 -0.00 -0.04 -0.04 1.79 1.39 3kg8B1 LYS 1147 HG2 -0.18 -0.01 0.02 -0.04 1.46 1.25 3kg8B1 LYS 1147 HG3 -0.25 0.05 0.11 -0.04 1.46 1.33 3kg8B1 LYS 1147 HD2 -0.05 -0.01 -0.05 -0.04 1.69 1.53 3kg8B1 LYS 1147 HD3 -0.05 -0.05 -0.02 -0.04 1.68 1.52 3kg8B1 LYS 1147 HE2 -0.07 0.04 -0.01 -0.04 2.99 2.91 3kg8B1 LYS 1147 HE3 -0.07 0.06 0.03 -0.04 2.99 2.96 3kg8B1 TYR 1148 H 0.21 0.18 -0.61 -0.55 8.29 7.52 3kg8B1 TYR 1148 HA -0.02 0.12 0.67 -0.75 4.56 4.57 3kg8B1 TYR 1148 HB2 0.04 0.17 -0.11 -0.04 3.06 3.12 3kg8B1 TYR 1148 HB3 -0.02 -0.17 -0.34 -0.04 2.98 2.41 3kg8B1 TYR 1148 HD2 0.01 0.05 -0.05 -0.04 7.15 7.12 3kg8B1 TYR 1148 HE2 -0.01 0.03 -0.07 -0.04 6.85 6.76 3kg8B1 GLN 1149 H 0.10 0.10 0.00 -0.55 8.47 8.13 3kg8B1 GLN 1149 HA 0.04 0.16 0.64 -0.75 4.36 4.44 3kg8B1 GLN 1149 HB2 -0.42 -0.11 0.05 -0.04 2.15 1.63 3kg8B1 GLN 1149 HB3 -1.56 -0.01 -0.09 -0.04 2.02 0.33 3kg8B1 GLN 1149 HG2 -0.38 0.09 -0.08 -0.04 2.40 1.99 3kg8B1 GLN 1149 HG3 -0.12 0.06 -0.01 -0.04 2.39 2.27 3kg8B1 GLN 1149 HE21 0.11 0.08 -0.09 -0.04 6.97 7.02 3kg8B1 GLN 1149 HE22 0.05 0.04 -0.11 -0.04 7.69 7.62 3kg8B1 LEU 1150 H -0.07 0.16 -0.09 -0.55 8.37 7.82 3kg8B1 LEU 1150 HA 0.02 0.13 0.62 -0.75 4.35 4.36 3kg8B1 LEU 1150 HB2 -0.18 -0.00 -0.27 -0.04 1.64 1.14 3kg8B1 LEU 1150 HB3 -0.10 -0.04 -0.08 -0.04 1.64 1.38 3kg8B1 LEU 1150 HG -0.01 -0.06 -0.14 -0.04 1.64 1.38 3kg8B1 LEU 1150 HD13 0.32 0.03 -0.09 -0.04 0.93 1.14 3kg8B1 LEU 1150 HD23 0.34 -0.01 -0.16 -0.04 0.89 1.02 3kg8B1 HIS 1151 H -0.07 0.20 0.00 -0.55 8.41 7.99 3kg8B1 HIS 1151 HA -0.64 0.17 0.36 -0.75 4.63 3.76 3kg8B1 HIS 1151 HB2 -0.32 0.13 0.07 -0.04 3.26 3.09 3kg8B1 HIS 1151 HB3 -0.33 -0.13 0.04 -0.04 3.20 2.73 3kg8B1 HIS 1151 HD2 -1.14 0.08 -0.07 -0.04 6.97 5.79 3kg8B1 HIS 1151 HE1 -1.66 0.01 -0.07 -0.04 7.75 5.99 3kg8B1 PRO 1152 HA -0.26 0.10 0.27 -0.51 4.44 4.05 3kg8B1 PRO 1152 HB2 -0.43 0.02 -0.05 -0.04 2.28 1.79 3kg8B1 PRO 1152 HB3 -0.12 0.01 0.01 -0.04 2.02 1.88 3kg8B1 PRO 1152 HG2 -0.47 0.08 0.02 -0.04 2.03 1.62 3kg8B1 PRO 1152 HG3 -0.17 0.12 0.06 -0.04 2.03 2.00 3kg8B1 PRO 1152 HD2 -2.28 0.08 0.16 -0.04 3.68 1.59 3kg8B1 PRO 1152 HD3 -0.61 0.23 0.17 -0.04 3.65 3.39 3kg8B1 THR 1153 H -0.14 0.14 -0.31 -0.55 8.28 7.42 3kg8B1 THR 1153 HA -0.63 0.08 0.28 -0.75 4.39 3.37 3kg8B1 THR 1153 HB -0.33 0.13 0.06 -0.04 4.32 4.14 3kg8B1 THR 1153 HG23 -1.13 -0.01 -0.16 -0.04 1.22 -0.12 3kg8B1 LEU 1154 H -0.59 0.20 -0.41 -0.55 8.37 7.03 3kg8B1 LEU 1154 HA -1.56 0.08 0.44 -0.75 4.35 2.55 3kg8B1 LEU 1154 HB2 -2.04 0.01 -0.01 -0.04 1.64 -0.45 3kg8B1 LEU 1154 HB3 -0.65 0.11 0.02 -0.04 1.64 1.08 3kg8B1 LEU 1154 HG -0.42 0.00 -0.31 -0.04 1.64 0.87 3kg8B1 LEU 1154 HD13 -0.68 -0.01 -0.12 -0.04 0.93 0.08 3kg8B1 LEU 1154 HD23 -0.27 0.00 -0.07 -0.04 0.89 0.51 3kg8B1 VAL 1155 H -0.39 0.46 -0.20 -0.55 8.24 7.57 3kg8B1 VAL 1155 HA -0.29 0.02 0.29 -0.75 4.13 3.40 3kg8B1 VAL 1155 HB -0.29 0.09 -0.01 -0.04 2.12 1.87 3kg8B1 VAL 1155 HG13 -0.38 -0.01 -0.11 -0.04 0.97 0.42 3kg8B1 VAL 1155 HG23 -0.16 0.04 -0.17 -0.04 0.95 0.63 3kg8B1 ASP 1156 H -0.29 0.55 -0.29 -0.55 8.40 7.82 3kg8B1 ASP 1156 HA -0.25 -0.03 0.39 -0.75 4.63 3.99 3kg8B1 ASP 1156 HB2 0.12 -0.04 0.02 -0.04 2.71 2.77 3kg8B1 ASP 1156 HB3 0.17 0.13 0.07 -0.04 2.70 3.03 3kg8B1 SER 1157 H -0.24 0.56 -0.17 -0.55 8.46 8.07 3kg8B1 SER 1157 HA 0.07 0.03 0.45 -0.75 4.49 4.28 3kg8B1 SER 1157 HB2 -0.37 0.15 0.15 -0.04 3.95 3.84 3kg8B1 SER 1157 HB3 -0.02 -0.10 -0.04 -0.04 3.93 3.73 3kg8B1 CYS 1158 H -0.25 0.52 -0.29 -0.55 8.50 7.93 3kg8B1 CYS 1158 HA -0.04 -0.01 0.36 -0.75 4.58 4.13 3kg8B1 CYS 1158 HB2 -0.28 0.26 0.06 -0.04 2.97 2.96 3kg8B1 CYS 1158 HB3 -0.01 -0.07 -0.11 -0.04 2.97 2.74 3kg8B1 PHE 1159 H -0.23 0.37 -0.27 -0.55 8.34 7.66 3kg8B1 PHE 1159 HA -0.31 0.03 0.45 -0.75 4.62 4.03 3kg8B1 PHE 1159 HB2 0.05 0.14 0.10 -0.04 3.15 3.40 3kg8B1 PHE 1159 HB3 0.02 -0.02 0.00 -0.04 3.06 3.03 3kg8B1 PHE 1159 HD2 -0.05 -0.04 -0.15 -0.04 7.28 6.99 3kg8B1 PHE 1159 HE2 0.20 -0.08 -0.16 -0.04 7.38 7.30 3kg8B1 PHE 1159 HZ 0.28 -0.01 -0.15 -0.04 7.32 7.41 3kg8B1 GLN 1160 H 0.09 0.47 -0.15 -0.55 8.47 8.34 3kg8B1 GLN 1160 HA 0.09 0.04 0.38 -0.75 4.36 4.11 3kg8B1 GLN 1160 HB2 0.06 0.17 0.11 -0.04 2.15 2.46 3kg8B1 GLN 1160 HB3 0.04 -0.07 0.02 -0.04 2.02 1.97 3kg8B1 GLN 1160 HG2 0.19 -0.01 -0.02 -0.04 2.40 2.51 3kg8B1 GLN 1160 HG3 0.18 0.19 -0.05 -0.04 2.39 2.66 3kg8B1 GLN 1160 HE21 0.42 0.35 0.08 -0.04 6.97 7.77 3kg8B1 GLN 1160 HE22 0.34 -0.11 -0.27 -0.04 7.69 7.61 3kg8B1 SER 1161 H 0.00 0.35 -0.69 -0.55 8.46 7.57 3kg8B1 SER 1161 HA -0.04 -0.01 0.24 -0.75 4.49 3.93 3kg8B1 SER 1161 HB2 0.01 -0.08 -0.05 -0.04 3.95 3.79 3kg8B1 SER 1161 HB3 0.00 0.03 0.03 -0.04 3.93 3.95 3kg8B1 ILE 1162 H -0.09 0.43 -0.41 -0.55 8.25 7.63 3kg8B1 ILE 1162 HA -0.16 0.06 0.30 -0.75 4.18 3.64 3kg8B1 ILE 1162 HB -0.47 -0.03 -0.09 -0.04 1.89 1.26 3kg8B1 ILE 1162 HG12 -0.11 0.15 -0.04 -0.04 1.49 1.45 3kg8B1 ILE 1162 HG13 -0.17 0.02 -0.26 -0.04 1.21 0.76 3kg8B1 ILE 1162 HG23 -0.14 0.01 -0.13 -0.04 0.93 0.62 3kg8B1 ILE 1162 HD13 -0.23 -0.01 -0.20 -0.04 0.88 0.40 3kg8B1 ILE 1163 H -0.12 0.44 -0.40 -0.55 8.25 7.62 3kg8B1 ILE 1163 HA -0.26 0.07 0.38 -0.75 4.18 3.62 3kg8B1 ILE 1163 HB -0.10 0.23 0.12 -0.04 1.89 2.09 3kg8B1 ILE 1163 HG12 0.03 0.02 -0.01 -0.04 1.49 1.49 3kg8B1 ILE 1163 HG13 -0.03 -0.06 -0.04 -0.04 1.21 1.03 3kg8B1 ILE 1163 HG23 -0.33 0.01 -0.11 -0.04 0.93 0.46 3kg8B1 ILE 1163 HD13 0.08 0.01 0.04 -0.04 0.88 0.96 3kg8B1 ALA 1164 H -0.13 0.33 -0.32 -0.55 8.40 7.73 3kg8B1 ALA 1164 HA -0.11 0.02 0.34 -0.75 4.34 3.83 3kg8B1 ALA 1164 HB3 -0.06 0.03 -0.00 -0.04 1.41 1.33 3kg8B1 LEU 1165 H -0.19 0.34 -0.72 -0.55 8.37 7.26 3kg8B1 LEU 1165 HA -0.02 0.09 0.61 -0.75 4.35 4.28 3kg8B1 LEU 1165 HB2 -0.27 0.24 -0.01 -0.04 1.64 1.55 3kg8B1 LEU 1165 HB3 0.13 -0.03 0.04 -0.04 1.64 1.74 3kg8B1 LEU 1165 HG -0.01 -0.03 -0.22 -0.04 1.64 1.34 3kg8B1 LEU 1165 HD13 0.17 0.04 -0.20 -0.04 0.93 0.90 3kg8B1 LEU 1165 HD23 0.07 -0.02 -0.21 -0.04 0.89 0.69 3kg8B1 VAL 1166 H -0.21 0.46 -0.29 -0.55 8.24 7.65 3kg8B1 VAL 1166 HA -0.02 0.14 0.89 -0.75 4.13 4.39 3kg8B1 VAL 1166 HB 0.07 0.06 0.15 -0.04 2.12 2.36 3kg8B1 VAL 1166 HG13 -0.34 -0.02 -0.19 -0.04 0.97 0.38 3kg8B1 VAL 1166 HG23 -0.32 0.05 -0.05 -0.04 0.95 0.58 3kg8B1 LEU 1167 H -0.09 0.14 -0.18 -0.55 8.37 7.70 3kg8B1 LEU 1167 HA -0.09 0.13 0.34 -0.75 4.35 3.98 3kg8B1 LEU 1167 HB2 -0.02 -0.03 -0.01 -0.04 1.64 1.54 3kg8B1 LEU 1167 HB3 0.00 -0.06 0.02 -0.04 1.64 1.57 3kg8B1 LEU 1167 HG -0.13 0.12 0.05 -0.04 1.64 1.64 3kg8B1 LEU 1167 HD13 -0.05 -0.03 -0.03 -0.04 0.93 0.78 3kg8B1 LEU 1167 HD23 -0.15 -0.02 -0.15 -0.04 0.89 0.53 3kg8B1 ASP 1168 H 0.03 -0.02 -0.49 -0.55 8.40 7.38 3kg8B1 ASP 1168 HA 0.05 -0.11 0.30 -0.75 4.63 4.11 3kg8B1 ASP 1168 HB2 0.05 -0.03 -0.04 -0.04 2.71 2.65 3kg8B1 ASP 1168 HB3 0.04 -0.05 0.03 -0.04 2.70 2.69 3kg8B1 GLN 1169 H 0.05 -0.03 0.09 -0.55 8.47 8.03 3kg8B1 GLN 1169 HA 0.04 -0.04 0.23 -0.75 4.36 3.84 3kg8B1 GLN 1169 HB2 0.07 0.30 0.01 -0.04 2.15 2.48 3kg8B1 GLN 1169 HB3 0.05 0.04 0.11 -0.04 2.02 2.17 3kg8B1 GLN 1169 HG2 0.04 -0.05 0.00 -0.04 2.40 2.35 3kg8B1 GLN 1169 HG3 0.05 -0.10 -0.18 -0.04 2.39 2.12 3kg8B1 GLN 1169 HE21 0.03 -0.01 -0.03 -0.04 6.97 6.92 3kg8B1 GLN 1169 HE22 0.03 -0.05 -0.02 -0.04 7.69 7.61 3kg8B1 ASN 1172 HA 0.00 -0.14 0.30 -0.75 4.76 4.17 3kg8B1 ASN 1172 HB2 0.01 0.00 0.12 -0.04 2.88 2.97 3kg8B1 ASN 1172 HB3 0.00 0.09 0.20 -0.04 2.79 3.04 3kg8B1 ASN 1172 HD21 -0.01 -0.01 0.02 -0.04 7.03 6.99 3kg8B1 ASN 1172 HD22 -0.00 0.04 0.04 -0.04 7.74 7.78 3kg8B1 LYS 1173 H -0.00 0.06 0.05 -0.55 8.42 7.97 3kg8B1 LYS 1173 HA -0.05 0.27 0.55 -0.75 4.32 4.34 3kg8B1 LYS 1173 HB2 -0.01 -0.09 0.07 -0.04 1.87 1.79 3kg8B1 LYS 1173 HB3 -0.03 0.08 0.11 -0.04 1.79 1.90 3kg8B1 LYS 1173 HG2 -0.03 0.12 -0.07 -0.04 1.46 1.43 3kg8B1 LYS 1173 HG3 -0.00 -0.04 -0.15 -0.04 1.46 1.23 3kg8B1 LYS 1173 HD2 0.00 -0.06 -0.01 -0.04 1.69 1.59 3kg8B1 LYS 1173 HD3 -0.01 0.03 0.01 -0.04 1.68 1.67 3kg8B1 LYS 1173 HE2 0.01 0.06 -0.04 -0.04 2.99 2.98 3kg8B1 LYS 1173 HE3 0.01 -0.04 -0.04 -0.04 2.99 2.88 3kg8B1 ASN 1174 H -0.01 -0.06 -0.41 -0.55 8.53 7.50 3kg8B1 ASN 1174 HA -0.00 0.24 0.74 -0.75 4.76 4.98 3kg8B1 ASN 1174 HB2 0.02 0.00 0.01 -0.04 2.88 2.87 3kg8B1 ASN 1174 HB3 0.00 -0.07 0.08 -0.04 2.79 2.76 3kg8B1 ASN 1174 HD21 0.01 -0.04 -0.04 -0.04 7.03 6.91 3kg8B1 ASN 1174 HD22 0.01 -0.02 -0.01 -0.04 7.74 7.68 3kg8B1 GLU 1175 H -0.02 0.01 -0.00 -0.55 8.60 8.04 3kg8B1 GLU 1175 HA -0.02 0.14 0.60 -0.75 4.29 4.26 3kg8B1 GLU 1175 HB2 -0.06 0.04 0.02 -0.04 2.09 2.05 3kg8B1 GLU 1175 HB3 -0.10 -0.00 -0.11 -0.04 1.99 1.74 3kg8B1 GLU 1175 HG2 -0.03 -0.04 -0.21 -0.04 2.34 2.03 3kg8B1 GLU 1175 HG3 -0.02 -0.09 -0.06 -0.04 2.34 2.13 3kg8B1 THR 1176 H -0.05 0.46 0.35 -0.55 8.28 8.49 3kg8B1 THR 1176 HA -0.02 0.18 0.68 -0.75 4.39 4.48 3kg8B1 THR 1176 HB 0.03 0.15 -0.31 -0.04 4.32 4.14 3kg8B1 THR 1176 HG23 0.07 0.00 -0.17 -0.04 1.22 1.08 3kg8B1 PHE 1177 H 0.29 0.18 0.03 -0.55 8.34 8.28 3kg8B1 PHE 1177 HA 0.09 0.19 0.32 -0.75 4.62 4.46 3kg8B1 PHE 1177 HB2 0.06 0.01 0.04 -0.04 3.15 3.22 3kg8B1 PHE 1177 HB3 0.12 -0.07 -0.17 -0.04 3.06 2.90 3kg8B1 PHE 1177 HD2 0.08 -0.01 -0.30 -0.04 7.28 7.01 3kg8B1 PHE 1177 HE2 0.09 0.02 -0.33 -0.04 7.38 7.12 3kg8B1 PHE 1177 HZ 0.12 0.13 -0.14 -0.04 7.32 7.39 3kg8B1 VAL 1178 H 0.12 0.59 0.30 -0.55 8.24 8.70 3kg8B1 VAL 1178 HA 0.17 0.15 0.81 -0.75 4.13 4.50 3kg8B1 VAL 1178 HB 0.10 0.02 0.03 -0.04 2.12 2.24 3kg8B1 VAL 1178 HG13 0.09 0.01 -0.11 -0.04 0.97 0.91 3kg8B1 VAL 1178 HG23 0.11 0.04 -0.01 -0.04 0.95 1.06 3kg8B1 PRO 1179 HA -0.12 0.04 0.47 -0.51 4.44 4.33 3kg8B1 PRO 1179 HB2 -0.19 0.01 0.04 -0.04 2.28 2.09 3kg8B1 PRO 1179 HB3 -0.06 0.01 -0.03 -0.04 2.02 1.90 3kg8B1 PRO 1179 HG2 0.07 -0.12 0.06 -0.04 2.03 2.00 3kg8B1 PRO 1179 HG3 0.23 0.07 0.03 -0.04 2.03 2.32 3kg8B1 PRO 1179 HD2 0.08 0.07 0.20 -0.04 3.68 3.98 3kg8B1 PRO 1179 HD3 0.19 0.28 0.25 -0.04 3.65 4.33 3kg8B1 PHE 1180 H 0.02 0.67 0.51 -0.55 8.34 8.98 3kg8B1 PHE 1180 HA 0.14 0.20 0.96 -0.75 4.62 5.17 3kg8B1 PHE 1180 HB2 0.04 0.02 -0.03 -0.04 3.15 3.14 3kg8B1 PHE 1180 HB3 -0.02 -0.00 0.02 -0.04 3.06 3.01 3kg8B1 PHE 1180 HD2 0.01 0.03 -0.10 -0.04 7.28 7.18 3kg8B1 PHE 1180 HE2 0.00 -0.01 -0.05 -0.04 7.38 7.28 3kg8B1 PHE 1180 HZ -0.00 -0.02 -0.04 -0.04 7.32 7.22 3kg8B1 SER 1181 H -0.00 0.39 0.37 -0.55 8.46 8.67 3kg8B1 SER 1181 HA -0.28 0.29 0.68 -0.75 4.49 4.43 3kg8B1 SER 1181 HB2 -0.10 0.12 0.11 -0.04 3.95 4.04 3kg8B1 SER 1181 HB3 -0.10 -0.01 -0.12 -0.04 3.93 3.65 3kg8B1 ILE 1182 H -0.12 0.60 0.18 -0.55 8.25 8.36 3kg8B1 ILE 1182 HA 0.05 0.20 0.63 -0.75 4.18 4.30 3kg8B1 ILE 1182 HB 0.11 -0.02 -0.03 -0.04 1.89 1.91 3kg8B1 ILE 1182 HG12 0.32 -0.04 -0.04 -0.04 1.49 1.69 3kg8B1 ILE 1182 HG13 0.00 0.09 -0.68 -0.04 1.21 0.58 3kg8B1 ILE 1182 HG23 0.31 -0.03 -0.30 -0.04 0.93 0.86 3kg8B1 ILE 1182 HD13 0.36 -0.01 -0.20 -0.04 0.88 1.00 3kg8B1 ASP 1183 H 0.08 0.39 0.16 -0.55 8.40 8.48 3kg8B1 ASP 1183 HA 0.03 -0.01 0.55 -0.75 4.63 4.44 3kg8B1 ASP 1183 HB2 0.07 0.17 0.17 -0.04 2.71 3.07 3kg8B1 ASP 1183 HB3 0.04 -0.04 0.09 -0.04 2.70 2.75 3kg8B1 LYS 1184 H 0.13 0.34 0.07 -0.55 8.42 8.42 3kg8B1 LYS 1184 HA 0.13 0.27 0.83 -0.75 4.32 4.80 3kg8B1 LYS 1184 HB2 0.07 0.08 -0.19 -0.04 1.87 1.79 3kg8B1 LYS 1184 HB3 0.08 -0.08 0.07 -0.04 1.79 1.81 3kg8B1 LYS 1184 HG2 0.07 -0.03 -0.30 -0.04 1.46 1.17 3kg8B1 LYS 1184 HG3 0.08 0.04 -0.09 -0.04 1.46 1.45 3kg8B1 LYS 1184 HD2 0.05 0.02 -0.08 -0.04 1.69 1.64 3kg8B1 LYS 1184 HD3 0.06 -0.04 -0.07 -0.04 1.68 1.59 3kg8B1 LYS 1184 HE2 0.06 -0.05 -0.09 -0.04 2.99 2.86 3kg8B1 LYS 1184 HE3 0.04 0.02 -0.13 -0.04 2.99 2.88 3kg8B1 PHE 1185 H 0.26 0.94 0.36 -0.55 8.34 9.36 3kg8B1 PHE 1185 HA 0.13 0.23 1.10 -0.75 4.62 5.32 3kg8B1 PHE 1185 HB2 0.18 -0.04 -0.04 -0.04 3.15 3.21 3kg8B1 PHE 1185 HB3 0.12 -0.01 0.18 -0.04 3.06 3.31 3kg8B1 PHE 1185 HD2 0.20 -0.02 -0.28 -0.04 7.28 7.14 3kg8B1 PHE 1185 HE2 0.13 -0.01 -0.19 -0.04 7.38 7.28 3kg8B1 PHE 1185 HZ 0.03 -0.04 -0.16 -0.04 7.32 7.11 3kg8B1 THR 1186 H -0.28 0.67 0.32 -0.55 8.28 8.44 3kg8B1 THR 1186 HA 0.01 0.37 1.32 -0.75 4.39 5.33 3kg8B1 THR 1186 HB -0.25 -0.08 0.13 -0.04 4.32 4.08 3kg8B1 THR 1186 HG23 -0.59 0.02 -0.18 -0.04 1.22 0.42 3kg8B1 PHE 1187 H 0.19 0.48 0.29 -0.55 8.34 8.75 3kg8B1 PHE 1187 HA -0.05 0.08 0.94 -0.75 4.62 4.83 3kg8B1 PHE 1187 HB2 0.22 -0.08 0.01 -0.04 3.15 3.26 3kg8B1 PHE 1187 HB3 0.07 0.04 0.14 -0.04 3.06 3.27 3kg8B1 PHE 1187 HD2 0.07 0.01 -0.12 -0.04 7.28 7.20 3kg8B1 PHE 1187 HE2 0.07 0.13 -0.24 -0.04 7.38 7.30 3kg8B1 PHE 1187 HZ 0.07 -0.06 -0.06 -0.04 7.32 7.24 3kg8B1 TYR 1188 H -0.42 0.71 0.27 -0.55 8.29 8.30 3kg8B1 TYR 1188 HA -0.22 0.09 0.94 -0.75 4.56 4.61 3kg8B1 TYR 1188 HB2 -0.19 0.13 0.10 -0.04 3.06 3.06 3kg8B1 TYR 1188 HB3 -0.14 -0.04 -0.03 -0.04 2.98 2.73 3kg8B1 TYR 1188 HD2 -0.06 -0.01 -0.49 -0.04 7.15 6.55 3kg8B1 TYR 1188 HE2 -0.02 -0.04 -0.27 -0.04 6.85 6.48 3kg8B1 ASN 1189 H -0.33 0.33 0.31 -0.55 8.53 8.29 3kg8B1 ASN 1189 HA -0.40 0.12 0.27 -0.75 4.76 4.00 3kg8B1 ASN 1189 HB2 -0.07 0.03 -0.12 -0.04 2.88 2.68 3kg8B1 ASN 1189 HB3 -0.03 -0.06 -0.06 -0.04 2.79 2.60 3kg8B1 ASN 1189 HD21 0.04 -0.00 0.05 -0.04 7.03 7.08 3kg8B1 ASN 1189 HD22 0.01 -0.04 0.02 -0.04 7.74 7.68 3kg8B1 SER 1190 H 0.26 0.18 0.13 -0.55 8.46 8.49 3kg8B1 SER 1190 HA 0.30 0.03 0.68 -0.75 4.49 4.76 3kg8B1 SER 1190 HB2 0.21 0.04 0.05 -0.04 3.95 4.21 3kg8B1 SER 1190 HB3 0.38 0.19 0.28 -0.04 3.93 4.74 3kg8B1 SER 1191 H 0.14 0.11 0.19 -0.55 8.46 8.35 3kg8B1 SER 1191 HA 0.08 0.05 0.53 -0.75 4.49 4.39 3kg8B1 SER 1191 HB2 0.10 0.06 0.10 -0.04 3.95 4.16 3kg8B1 SER 1191 HB3 0.10 0.08 0.09 -0.04 3.93 4.16 3kg8B1 ASP 1192 H 0.07 0.11 0.20 -0.55 8.40 8.23 3kg8B1 ASP 1192 HA 0.07 0.18 0.61 -0.75 4.63 4.73 3kg8B1 ASP 1192 HB2 0.05 0.06 0.13 -0.04 2.71 2.91 3kg8B1 ASP 1192 HB3 0.05 -0.06 0.07 -0.04 2.70 2.72 3kg8B1 ASN 1193 H 0.08 -0.05 -0.19 -0.55 8.53 7.82 3kg8B1 ASN 1193 HA 0.05 0.10 0.47 -0.75 4.76 4.63 3kg8B1 ASN 1193 HB2 0.10 -0.03 0.15 -0.04 2.88 3.06 3kg8B1 ASN 1193 HB3 0.06 -0.07 0.08 -0.04 2.79 2.82 3kg8B1 ASN 1193 HD21 0.07 0.05 0.05 -0.04 7.03 7.16 3kg8B1 ASN 1193 HD22 0.04 -0.10 0.16 -0.04 7.74 7.80 3kg8B1 ASP 1194 H 0.01 0.13 0.20 -0.55 8.40 8.20 3kg8B1 ASP 1194 HA -0.03 0.15 0.66 -0.75 4.63 4.66 3kg8B1 ASP 1194 HB2 -0.04 -0.02 0.11 -0.04 2.71 2.71 3kg8B1 ASP 1194 HB3 -0.09 0.03 0.19 -0.04 2.70 2.79 3kg8B1 LEU 1195 H 0.01 -0.01 -0.25 -0.55 8.37 7.57 3kg8B1 LEU 1195 HA -0.12 0.41 1.08 -0.75 4.35 4.97 3kg8B1 LEU 1195 HB2 -0.06 -0.05 -0.06 -0.04 1.64 1.43 3kg8B1 LEU 1195 HB3 -0.03 -0.10 0.11 -0.04 1.64 1.57 3kg8B1 LEU 1195 HG -0.27 0.11 0.03 -0.04 1.64 1.46 3kg8B1 LEU 1195 HD13 -0.03 -0.01 -0.03 -0.04 0.93 0.82 3kg8B1 LEU 1195 HD23 -0.40 -0.00 -0.16 -0.04 0.89 0.28 3kg8B1 LEU 1196 H -0.20 0.75 0.37 -0.55 8.37 8.74 3kg8B1 LEU 1196 HA -0.10 0.17 0.98 -0.75 4.35 4.65 3kg8B1 LEU 1196 HB2 -0.02 -0.03 -0.05 -0.04 1.64 1.50 3kg8B1 LEU 1196 HB3 -0.05 0.02 0.06 -0.04 1.64 1.62 3kg8B1 LEU 1196 HG 0.08 -0.01 -0.46 -0.04 1.64 1.21 3kg8B1 LEU 1196 HD13 0.04 -0.01 -0.11 -0.04 0.93 0.81 3kg8B1 LEU 1196 HD23 0.07 0.02 -0.01 -0.04 0.89 0.93 3kg8B1 TRP 1197 H -0.19 0.62 0.31 -0.55 7.97 8.17 3kg8B1 TRP 1197 HA -0.18 0.31 1.19 -0.75 4.62 5.19 3kg8B1 TRP 1197 HB2 -1.79 -0.05 -0.01 -0.04 3.23 1.34 3kg8B1 TRP 1197 HB3 -0.64 0.04 -0.05 -0.04 3.23 2.55 3kg8B1 TRP 1197 HD1 -0.19 -0.01 -0.40 -0.04 7.22 6.59 3kg8B1 TRP 1197 HE1 -0.04 -0.04 -0.10 -0.04 10.20 9.98 3kg8B1 TRP 1197 HE3 0.03 0.10 -0.20 -0.04 7.59 7.48 3kg8B1 TRP 1197 HZ2 -0.02 -0.01 -0.05 -0.04 7.44 7.32 3kg8B1 TRP 1197 HZ3 0.14 0.00 -0.18 -0.04 7.13 7.06 3kg8B1 TRP 1197 HH2 -0.03 0.01 -0.06 -0.04 7.19 7.07 3kg8B1 CYS 1198 H 0.14 0.68 0.37 -0.55 8.50 9.15 3kg8B1 CYS 1198 HA 0.12 0.26 1.09 -0.75 4.58 5.29 3kg8B1 CYS 1198 HB2 0.03 -0.04 -0.04 -0.04 2.97 2.88 3kg8B1 CYS 1198 HB3 0.10 -0.06 0.11 -0.04 2.97 3.09 3kg8B1 TYR 1199 H 0.34 0.81 0.45 -0.55 8.29 9.35 3kg8B1 TYR 1199 HA 0.19 0.35 1.20 -0.75 4.56 5.54 3kg8B1 TYR 1199 HB2 0.39 -0.03 -0.04 -0.04 3.06 3.34 3kg8B1 TYR 1199 HB3 0.25 -0.05 0.18 -0.04 2.98 3.32 3kg8B1 TYR 1199 HD2 0.10 0.05 -0.03 -0.04 7.15 7.23 3kg8B1 TYR 1199 HE2 0.04 -0.01 -0.14 -0.04 6.85 6.70 3kg8B1 THR 1200 H -0.14 0.68 0.34 -0.55 8.28 8.61 3kg8B1 THR 1200 HA -0.16 0.34 1.28 -0.75 4.39 5.10 3kg8B1 THR 1200 HB -0.02 -0.00 0.00 -0.04 4.32 4.26 3kg8B1 THR 1200 HG23 -0.01 -0.00 -0.32 -0.04 1.22 0.85 3kg8B1 CYS 1201 H -0.16 0.64 0.42 -0.55 8.50 8.85 3kg8B1 CYS 1201 HA -0.09 0.28 1.13 -0.75 4.58 5.14 3kg8B1 CYS 1201 HB2 -0.09 -0.09 0.22 -0.04 2.97 2.98 3kg8B1 CYS 1201 HB3 -0.05 0.06 0.09 -0.04 2.97 3.02 3kg8B1 GLY 1202 H 0.01 0.63 0.33 -0.55 8.43 8.85 3kg8B1 GLY 1202 HA2 -0.12 -0.03 0.59 -0.51 4.01 3.94 3kg8B1 GLY 1202 HA3 0.01 0.07 0.50 -0.51 4.01 4.08 3kg8B1 SER 1203 H -0.58 0.37 0.32 -0.55 8.46 8.03 3kg8B1 SER 1203 HA -0.43 0.15 0.80 -0.75 4.49 4.25 3kg8B1 SER 1203 HB2 -0.13 0.06 0.16 -0.04 3.95 4.00 3kg8B1 SER 1203 HB3 -0.14 0.00 -0.08 -0.04 3.93 3.67 3kg8B1 LYS 1204 H -0.12 0.16 0.15 -0.55 8.42 8.06 3kg8B1 LYS 1204 HA -0.04 0.12 0.65 -0.75 4.32 4.30 3kg8B1 LYS 1204 HB2 0.19 0.01 0.13 -0.04 1.87 2.16 3kg8B1 LYS 1204 HB3 0.08 0.04 -0.01 -0.04 1.79 1.85 3kg8B1 LYS 1204 HG2 0.19 -0.20 -0.12 -0.04 1.46 1.29 3kg8B1 LYS 1204 HG3 0.32 -0.03 -0.17 -0.04 1.46 1.54 3kg8B1 LYS 1204 HD2 0.15 -0.05 0.02 -0.04 1.69 1.77 3kg8B1 LYS 1204 HD3 0.26 0.34 0.09 -0.04 1.68 2.32 3kg8B1 LYS 1204 HE2 0.36 0.01 -0.03 -0.04 2.99 3.29 3kg8B1 LYS 1204 HE3 0.21 -0.06 0.01 -0.04 2.99 3.11 3kg8B1 ASP 1205 H 0.01 0.44 0.29 -0.55 8.40 8.59 3kg8B1 ASP 1205 HA -0.04 0.11 0.58 -0.75 4.63 4.53 3kg8B1 ASP 1205 HB2 -0.01 -0.04 0.18 -0.04 2.71 2.80 3kg8B1 ASP 1205 HB3 -0.01 0.16 0.21 -0.04 2.70 3.02 3kg8B1 LYS 1206 H -0.01 0.10 0.18 -0.55 8.42 8.14 3kg8B1 LYS 1206 HA 0.02 0.23 0.47 -0.75 4.32 4.28 3kg8B1 LYS 1206 HB2 0.00 -0.05 0.09 -0.04 1.87 1.87 3kg8B1 LYS 1206 HB3 0.01 0.05 0.05 -0.04 1.79 1.86 3kg8B1 LYS 1206 HG2 -0.00 0.10 -0.01 -0.04 1.46 1.50 3kg8B1 LYS 1206 HG3 -0.01 -0.04 0.09 -0.04 1.46 1.46 3kg8B1 LYS 1206 HD2 0.00 -0.02 0.02 -0.04 1.69 1.65 3kg8B1 LYS 1206 HD3 0.00 0.03 0.01 -0.04 1.68 1.69 3kg8B1 LYS 1206 HE2 -0.01 -0.02 0.02 -0.04 2.99 2.94 3kg8B1 LYS 1206 HE3 -0.00 0.00 0.01 -0.04 2.99 2.96 3kg8B1 GLN 1207 H 0.01 -0.04 -0.02 -0.55 8.47 7.87 3kg8B1 GLN 1207 HA 0.01 0.13 0.30 -0.75 4.36 4.05 3kg8B1 GLN 1207 HB2 0.00 -0.12 0.15 -0.04 2.15 2.14 3kg8B1 GLN 1207 HB3 0.00 0.08 -0.00 -0.04 2.02 2.06 3kg8B1 GLN 1207 HG2 0.00 0.06 0.03 -0.04 2.40 2.45 3kg8B1 GLN 1207 HG3 0.00 -0.08 0.07 -0.04 2.39 2.35 3kg8B1 GLN 1207 HE21 -0.00 0.02 0.01 -0.04 6.97 6.95 3kg8B1 GLN 1207 HE22 0.00 0.02 0.01 -0.04 7.69 7.67 3kg8B1 SER 1208 H 0.02 -0.11 -0.01 -0.55 8.46 7.81 3kg8B1 SER 1208 HA 0.02 0.27 0.78 -0.75 4.49 4.81 3kg8B1 SER 1208 HB2 0.01 0.10 0.04 -0.04 3.95 4.06 3kg8B1 SER 1208 HB3 0.01 0.01 0.02 -0.04 3.93 3.92 3kg8B1 GLY 1209 H 0.05 -0.11 -0.12 -0.55 8.43 7.70 3kg8B1 GLY 1209 HA2 0.10 0.20 0.27 -0.51 4.01 4.07 3kg8B1 GLY 1209 HA3 0.09 0.18 0.48 -0.51 4.01 4.25 3kg8B1 GLU 1210 H 0.09 -0.14 -0.08 -0.55 8.60 7.92 3kg8B1 GLU 1210 HA 0.11 0.30 0.78 -0.75 4.29 4.73 3kg8B1 GLU 1210 HB2 0.02 -0.08 -0.02 -0.04 2.09 1.97 3kg8B1 GLU 1210 HB3 -0.01 0.01 0.10 -0.04 1.99 2.05 3kg8B1 GLU 1210 HG2 -0.00 0.11 -0.18 -0.04 2.34 2.22 3kg8B1 GLU 1210 HG3 0.02 0.07 -0.38 -0.04 2.34 2.02 3kg8B1 LYS 1211 H 0.14 -0.09 0.10 -0.55 8.42 8.02 3kg8B1 LYS 1211 HA 0.27 0.45 1.11 -0.75 4.32 5.40 3kg8B1 LYS 1211 HB2 0.05 0.09 -0.01 -0.04 1.87 1.96 3kg8B1 LYS 1211 HB3 0.01 0.04 0.00 -0.04 1.79 1.81 3kg8B1 LYS 1211 HG2 0.02 -0.14 0.09 -0.04 1.46 1.40 3kg8B1 LYS 1211 HG3 0.02 -0.09 0.14 -0.04 1.46 1.50 3kg8B1 LYS 1211 HD2 -0.01 -0.05 0.01 -0.04 1.69 1.60 3kg8B1 LYS 1211 HD3 -0.01 0.08 -0.04 -0.04 1.68 1.66 3kg8B1 LYS 1211 HE2 -0.07 0.07 -0.04 -0.04 2.99 2.91 3kg8B1 LYS 1211 HE3 -0.03 -0.07 -0.00 -0.04 2.99 2.85 3kg8B1 PHE 1212 H 0.29 0.55 0.17 -0.55 8.34 8.79 3kg8B1 PHE 1212 HA -0.06 0.21 0.96 -0.75 4.62 4.97 3kg8B1 PHE 1212 HB2 -0.81 0.01 -0.12 -0.04 3.15 2.18 3kg8B1 PHE 1212 HB3 -0.21 -0.08 0.00 -0.04 3.06 2.73 3kg8B1 PHE 1212 HD2 -0.15 -0.06 -0.35 -0.04 7.28 6.68 3kg8B1 PHE 1212 HE2 -0.08 -0.01 -0.22 -0.04 7.38 7.03 3kg8B1 PHE 1212 HZ -0.07 0.12 -0.29 -0.04 7.32 7.03 3kg8B1 LYS 1213 H -0.32 0.47 0.26 -0.55 8.42 8.28 3kg8B1 LYS 1213 HA 0.07 0.39 0.99 -0.75 4.32 5.02 3kg8B1 LYS 1213 HB2 -0.04 -0.05 0.05 -0.04 1.87 1.80 3kg8B1 LYS 1213 HB3 -0.13 -0.01 0.17 -0.04 1.79 1.78 3kg8B1 LYS 1213 HG2 -0.02 -0.04 -0.02 -0.04 1.46 1.33 3kg8B1 LYS 1213 HG3 -0.01 -0.02 -0.17 -0.04 1.46 1.22 3kg8B1 LYS 1213 HD2 0.05 -0.16 -0.02 -0.04 1.69 1.52 3kg8B1 LYS 1213 HD3 0.07 0.34 -0.04 -0.04 1.68 2.01 3kg8B1 LYS 1213 HE2 0.02 -0.01 -0.09 -0.04 2.99 2.87 3kg8B1 LYS 1213 HE3 0.01 -0.04 -0.04 -0.04 2.99 2.88 3kg8B1 ALA 1214 H 0.20 0.54 0.34 -0.55 8.40 8.93 3kg8B1 ALA 1214 HA 0.05 0.20 0.92 -0.75 4.34 4.76 3kg8B1 ALA 1214 HB3 0.26 0.01 -0.18 -0.04 1.41 1.46 3kg8B1 ASP 1215 H 0.03 0.88 0.48 -0.55 8.40 9.24 3kg8B1 ASP 1215 HA 0.08 0.22 1.08 -0.75 4.63 5.27 3kg8B1 ASP 1215 HB2 0.00 -0.01 0.25 -0.04 2.71 2.91 3kg8B1 ASP 1215 HB3 0.04 0.04 0.12 -0.04 2.70 2.86 3kg8B1 ILE 1216 H 0.07 0.60 0.41 -0.55 8.25 8.78 3kg8B1 ILE 1216 HA 0.02 0.36 1.19 -0.75 4.18 5.00 3kg8B1 ILE 1216 HB 0.08 -0.11 0.06 -0.04 1.89 1.89 3kg8B1 ILE 1216 HG12 -0.02 0.07 -0.20 -0.04 1.49 1.30 3kg8B1 ILE 1216 HG13 0.02 -0.12 -0.48 -0.04 1.21 0.59 3kg8B1 ILE 1216 HG23 0.06 -0.00 -0.15 -0.04 0.93 0.79 3kg8B1 ILE 1216 HD13 -0.06 0.01 -0.22 -0.04 0.88 0.57 3kg8B1 GLN 1217 H 0.15 0.74 0.42 -0.55 8.47 9.23 3kg8B1 GLN 1217 HA 0.14 0.18 1.10 -0.75 4.36 5.03 3kg8B1 GLN 1217 HB2 0.33 -0.01 0.18 -0.04 2.15 2.60 3kg8B1 GLN 1217 HB3 0.23 0.00 0.03 -0.04 2.02 2.25 3kg8B1 GLN 1217 HG2 0.11 0.04 0.03 -0.04 2.40 2.54 3kg8B1 GLN 1217 HG3 0.12 -0.04 -0.36 -0.04 2.39 2.08 3kg8B1 GLN 1217 HE21 0.05 -0.00 -0.07 -0.04 6.97 6.91 3kg8B1 GLN 1217 HE22 0.07 0.00 -0.07 -0.04 7.69 7.65 3kg8B1 LEU 1218 H 0.15 0.77 0.40 -0.55 8.37 9.15 3kg8B1 LEU 1218 HA 0.12 0.32 1.11 -0.75 4.35 5.15 3kg8B1 LEU 1218 HB2 0.04 -0.03 -0.03 -0.04 1.64 1.59 3kg8B1 LEU 1218 HB3 0.08 -0.06 0.23 -0.04 1.64 1.85 3kg8B1 LEU 1218 HG 0.03 0.03 -0.11 -0.04 1.64 1.54 3kg8B1 LEU 1218 HD13 -0.05 0.02 -0.16 -0.04 0.93 0.69 3kg8B1 LEU 1218 HD23 -0.01 -0.01 -0.12 -0.04 0.89 0.71 3kg8B1 PHE 1219 H -0.13 0.70 0.42 -0.55 8.34 8.78 3kg8B1 PHE 1219 HA 0.08 0.10 1.08 -0.75 4.62 5.13 3kg8B1 PHE 1219 HB2 0.06 -0.11 -0.26 -0.04 3.15 2.80 3kg8B1 PHE 1219 HB3 0.06 0.01 -0.30 -0.04 3.06 2.78 3kg8B1 PHE 1219 HD2 0.10 0.03 -0.19 -0.04 7.28 7.17 3kg8B1 PHE 1219 HE2 -0.06 -0.01 -0.16 -0.04 7.38 7.11 3kg8B1 PHE 1219 HZ -0.15 -0.02 -0.17 -0.04 7.32 6.94 3kg8B1 ASP 1220 H 0.41 0.20 0.04 -0.55 8.40 8.50 3kg8B1 ASP 1220 HA 0.19 0.21 0.59 -0.75 4.63 4.87 3kg8B1 ASP 1220 HB2 0.20 0.43 0.23 -0.04 2.71 3.53 3kg8B1 ASP 1220 HB3 0.29 -0.41 0.07 -0.04 2.70 2.61 3kg8B1 GLN 1221 H 0.22 0.25 0.23 -0.55 8.47 8.62 3kg8B1 GLN 1221 HA 0.26 0.12 0.56 -0.75 4.36 4.54 3kg8B1 GLN 1221 HB2 -0.04 -0.06 0.18 -0.04 2.15 2.19 3kg8B1 GLN 1221 HB3 -0.22 0.05 -0.02 -0.04 2.02 1.79 3kg8B1 GLN 1221 HG2 0.16 0.03 0.08 -0.04 2.40 2.62 3kg8B1 GLN 1221 HG3 0.12 0.07 0.12 -0.04 2.39 2.66 3kg8B1 GLN 1221 HE21 0.04 0.02 0.05 -0.04 6.97 7.04 3kg8B1 GLN 1221 HE22 0.06 -0.01 0.10 -0.04 7.69 7.78 3kg8B1 HIS 1222 H 0.30 0.02 -0.18 -0.55 8.41 8.00 3kg8B1 HIS 1222 HA 0.04 0.21 0.56 -0.75 4.63 4.69 3kg8B1 HIS 1222 HB2 0.05 -0.06 0.06 -0.04 3.26 3.27 3kg8B1 HIS 1222 HB3 0.02 0.08 0.15 -0.04 3.20 3.41 3kg8B1 HIS 1222 HD2 0.02 0.04 0.00 -0.04 6.97 7.00 3kg8B1 HIS 1222 HE1 0.05 0.01 0.03 -0.04 7.75 7.79 3kg8B1 GLY 1223 H 0.23 0.45 -0.60 -0.55 8.43 7.96 3kg8B1 GLY 1223 HA2 0.13 0.11 0.33 -0.51 4.01 4.08 3kg8B1 GLY 1223 HA3 -0.01 0.15 0.52 -0.51 4.01 4.16 3kg8B1 GLN 1224 H 0.17 -0.09 -0.43 -0.55 8.47 7.57 3kg8B1 GLN 1224 HA -0.01 0.16 0.53 -0.75 4.36 4.29 3kg8B1 GLN 1224 HB2 0.08 -0.16 0.09 -0.04 2.15 2.12 3kg8B1 GLN 1224 HB3 0.00 0.16 -0.03 -0.04 2.02 2.12 3kg8B1 GLN 1224 HG2 -0.01 0.08 -0.04 -0.04 2.40 2.39 3kg8B1 GLN 1224 HG3 0.06 -0.00 -0.09 -0.04 2.39 2.32 3kg8B1 GLN 1224 HE21 -0.08 0.01 -0.01 -0.04 6.97 6.85 3kg8B1 GLN 1224 HE22 -0.04 0.03 -0.02 -0.04 7.69 7.62 3kg8B1 LEU 1225 H -0.09 0.29 0.30 -0.55 8.37 8.32 3kg8B1 LEU 1225 HA 0.11 -0.01 0.57 -0.75 4.35 4.26 3kg8B1 LEU 1225 HB2 -0.21 0.11 0.22 -0.04 1.64 1.72 3kg8B1 LEU 1225 HB3 -0.54 0.02 0.08 -0.04 1.64 1.17 3kg8B1 LEU 1225 HG -0.01 -0.01 -0.18 -0.04 1.64 1.41 3kg8B1 LEU 1225 HD13 0.08 0.01 -0.01 -0.04 0.93 0.96 3kg8B1 LEU 1225 HD23 -0.23 0.01 -0.06 -0.04 0.89 0.57 3kg8B1 VAL 1226 H 0.15 0.59 0.60 -0.55 8.24 9.04 3kg8B1 VAL 1226 HA 0.05 0.13 0.95 -0.75 4.13 4.51 3kg8B1 VAL 1226 HB 0.11 0.02 0.04 -0.04 2.12 2.26 3kg8B1 VAL 1226 HG13 0.13 0.06 -0.04 -0.04 0.97 1.08 3kg8B1 VAL 1226 HG23 0.10 0.02 -0.02 -0.04 0.95 1.00 3kg8B1 ALA 1227 H 0.15 0.51 0.43 -0.55 8.40 8.95 3kg8B1 ALA 1227 HA 0.07 0.29 0.82 -0.75 4.34 4.77 3kg8B1 ALA 1227 HB3 0.04 -0.01 -0.02 -0.04 1.41 1.37 3kg8B1 GLN 1228 H -0.21 0.70 0.37 -0.55 8.47 8.78 3kg8B1 GLN 1228 HA -0.02 0.12 0.68 -0.75 4.36 4.39 3kg8B1 GLN 1228 HB2 0.08 0.10 0.30 -0.04 2.15 2.59 3kg8B1 GLN 1228 HB3 0.17 -0.02 -0.12 -0.04 2.02 2.01 3kg8B1 GLN 1228 HG2 0.15 -0.01 0.00 -0.04 2.40 2.50 3kg8B1 GLN 1228 HG3 0.06 -0.02 -0.25 -0.04 2.39 2.13 3kg8B1 GLN 1228 HE21 0.10 0.02 -0.07 -0.04 6.97 6.98 3kg8B1 GLN 1228 HE22 0.23 -0.00 -0.07 -0.04 7.69 7.81 3kg8B1 VAL 1229 H 0.01 0.82 0.40 -0.55 8.24 8.92 3kg8B1 VAL 1229 HA 0.01 0.27 1.09 -0.75 4.13 4.75 3kg8B1 VAL 1229 HB 0.14 -0.13 0.22 -0.04 2.12 2.31 3kg8B1 VAL 1229 HG13 0.38 -0.00 -0.14 -0.04 0.97 1.17 3kg8B1 VAL 1229 HG23 0.13 0.01 -0.16 -0.04 0.95 0.89 3kg8B1 ILE 1230 H 0.10 0.74 0.37 -0.55 8.25 8.91 3kg8B1 ILE 1230 HA 0.08 0.11 1.09 -0.75 4.18 4.71 3kg8B1 ILE 1230 HB 0.07 0.00 0.17 -0.04 1.89 2.09 3kg8B1 ILE 1230 HG12 0.06 -0.01 -0.17 -0.04 1.49 1.33 3kg8B1 ILE 1230 HG13 0.06 0.02 -0.04 -0.04 1.21 1.21 3kg8B1 ILE 1230 HG23 0.05 0.00 -0.03 -0.04 0.93 0.91 3kg8B1 ILE 1230 HD13 0.06 0.02 -0.06 -0.04 0.88 0.86 3kg8B1 GLY 1231 H 0.10 0.25 0.24 -0.55 8.43 8.47 3kg8B1 GLY 1231 HA2 0.08 0.06 0.34 -0.51 4.01 3.98 3kg8B1 GLY 1231 HA3 0.07 0.01 0.46 -0.51 4.01 4.04 3kg8B1 PHE 1232 H 0.26 0.52 0.16 -0.55 8.34 8.72 3kg8B1 PHE 1232 HA 0.07 0.12 0.74 -0.75 4.62 4.80 3kg8B1 PHE 1232 HB2 0.09 -0.06 0.00 -0.04 3.15 3.15 3kg8B1 PHE 1232 HB3 0.08 0.02 0.10 -0.04 3.06 3.22 3kg8B1 PHE 1232 HD2 -0.06 -0.03 -0.23 -0.04 7.28 6.92 3kg8B1 PHE 1232 HE2 -0.59 -0.02 -0.17 -0.04 7.38 6.56 3kg8B1 PHE 1232 HZ -0.14 0.03 -0.13 -0.04 7.32 7.05 3kg8B1 GLU 1233 H -0.47 0.72 0.40 -0.55 8.60 8.70 3kg8B1 GLU 1233 HA -0.02 0.41 1.07 -0.75 4.29 5.01 3kg8B1 GLU 1233 HB2 0.01 0.00 -0.11 -0.04 2.09 1.95 3kg8B1 GLU 1233 HB3 0.02 -0.11 0.16 -0.04 1.99 2.03 3kg8B1 GLU 1233 HG2 0.05 0.05 -0.27 -0.04 2.34 2.12 3kg8B1 GLU 1233 HG3 0.03 0.00 -0.13 -0.04 2.34 2.20 3kg8B1 GLY 1234 H 0.12 0.61 0.24 -0.55 8.43 8.85 3kg8B1 GLY 1234 HA2 0.05 0.13 0.80 -0.51 4.01 4.47 3kg8B1 GLY 1234 HA3 0.26 0.04 0.11 -0.51 4.01 3.91 3kg8B1 ARG 1235 H 0.20 0.80 0.21 -0.55 8.46 9.11 3kg8B1 ARG 1235 HA 0.20 0.28 1.04 -0.75 4.34 5.11 3kg8B1 ARG 1235 HB2 0.00 0.03 0.02 -0.04 1.90 1.91 3kg8B1 ARG 1235 HB3 -0.06 0.06 -0.02 -0.04 1.80 1.73 3kg8B1 ARG 1235 HG2 -0.07 -0.02 -0.01 -0.04 1.67 1.53 3kg8B1 ARG 1235 HG3 -0.06 -0.08 -0.48 -0.04 1.67 1.01 3kg8B1 ARG 1235 HD2 -1.04 0.03 -0.08 -0.04 3.22 2.09 3kg8B1 ARG 1235 HD3 -0.43 0.01 -0.06 -0.04 3.22 2.69 3kg8B1 LYS 1236 H -0.08 0.52 0.26 -0.55 8.42 8.55 3kg8B1 LYS 1236 HA -0.42 0.18 0.39 -0.75 4.32 3.72 3kg8B1 LYS 1236 HB2 -0.24 -0.00 0.23 -0.04 1.87 1.81 3kg8B1 LYS 1236 HB3 -0.20 -0.04 0.00 -0.04 1.79 1.51 3kg8B1 LYS 1236 HG2 -0.49 0.01 -0.19 -0.04 1.46 0.74 3kg8B1 LYS 1236 HG3 -1.57 -0.04 -0.14 -0.04 1.46 -0.33 3kg8B1 LYS 1236 HD2 -0.16 0.09 0.02 -0.04 1.69 1.60 3kg8B1 LYS 1236 HD3 -0.15 -0.07 -0.04 -0.04 1.68 1.38 3kg8B1 LYS 1236 HE2 -0.19 0.03 -0.09 -0.04 2.99 2.71 3kg8B1 LYS 1236 HE3 -0.01 0.03 -0.03 -0.04 2.99 2.94 3kg8B1 ALA 1237 H -0.09 0.73 0.51 -0.55 8.40 9.00 3kg8B1 ALA 1237 HA -0.03 0.08 0.81 -0.75 4.34 4.45 3kg8B1 ALA 1237 HB3 0.02 0.01 -0.07 -0.04 1.41 1.33 3kg8B1 ASN 1238 H -0.01 0.14 0.15 -0.55 8.53 8.26 3kg8B1 ASN 1238 HA 0.02 0.26 0.77 -0.75 4.76 5.05 3kg8B1 ASN 1238 HB2 -0.01 0.02 0.11 -0.04 2.88 2.96 3kg8B1 ASN 1238 HB3 -0.01 -0.06 0.19 -0.04 2.79 2.88 3kg8B1 ASN 1238 HD21 -0.01 0.03 -0.01 -0.04 7.03 7.00 3kg8B1 ASN 1238 HD22 -0.02 -0.01 0.01 -0.04 7.74 7.68 3kg8B1 PRO 1239 HA 0.08 0.00 0.29 -0.51 4.44 4.30 3kg8B1 PRO 1239 HB2 0.36 0.02 -0.03 -0.04 2.28 2.59 3kg8B1 PRO 1239 HB3 0.11 -0.01 0.05 -0.04 2.02 2.13 3kg8B1 PRO 1239 HG2 0.06 0.40 0.19 -0.04 2.03 2.64 3kg8B1 PRO 1239 HG3 0.06 -0.04 0.10 -0.04 2.03 2.11 3kg8B1 PRO 1239 HD2 0.09 0.14 0.29 -0.04 3.68 4.15 3kg8B1 PRO 1239 HD3 0.04 0.34 0.50 -0.04 3.65 4.49 3kg8B1 LYS 1240 H 0.00 0.00 -0.68 -0.55 8.42 7.20 3kg8B1 LYS 1240 HA -0.28 0.11 0.28 -0.75 4.32 3.67 3kg8B1 LYS 1240 HB2 -0.13 -0.05 0.01 -0.04 1.87 1.65 3kg8B1 LYS 1240 HB3 -0.21 0.02 -0.05 -0.04 1.79 1.51 3kg8B1 LYS 1240 HG2 -1.16 0.04 -0.02 -0.04 1.46 0.29 3kg8B1 LYS 1240 HG3 -0.34 -0.01 -0.03 -0.04 1.46 1.05 3kg8B1 LYS 1240 HD2 -0.17 -0.03 -0.02 -0.04 1.69 1.43 3kg8B1 LYS 1240 HD3 -0.30 0.01 -0.02 -0.04 1.68 1.33 3kg8B1 LYS 1240 HE2 -0.49 0.01 -0.01 -0.04 2.99 2.45 3kg8B1 LYS 1240 HE3 -0.10 0.01 -0.02 -0.04 2.99 2.84 3kg8B1 ILE 1241 H -0.02 0.34 -0.11 -0.55 8.25 7.91 3kg8B1 ILE 1241 HA -0.03 0.02 0.38 -0.75 4.18 3.80 3kg8B1 ILE 1241 HB 0.01 -0.02 -0.01 -0.04 1.89 1.84 3kg8B1 ILE 1241 HG12 0.01 0.23 0.12 -0.04 1.49 1.81 3kg8B1 ILE 1241 HG13 0.03 -0.08 -0.04 -0.04 1.21 1.08 3kg8B1 ILE 1241 HG23 -0.01 -0.03 0.05 -0.04 0.93 0.90 3kg8B1 ILE 1241 HD13 0.04 -0.02 -0.05 -0.04 0.88 0.81 3kg8B1 LEU 1242 H 0.03 0.16 -0.41 -0.55 8.37 7.60 3kg8B1 LEU 1242 HA 0.05 0.02 0.15 -0.75 4.35 3.81 3kg8B1 LEU 1242 HB2 0.06 0.19 0.02 -0.04 1.64 1.87 3kg8B1 LEU 1242 HB3 0.06 -0.06 -0.00 -0.04 1.64 1.60 3kg8B1 LEU 1242 HG 0.06 -0.04 -0.07 -0.04 1.64 1.55 3kg8B1 LEU 1242 HD13 0.08 -0.00 -0.04 -0.04 0.93 0.92 3kg8B1 LEU 1242 HD23 0.08 -0.01 -0.07 -0.04 0.89 0.85