============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 21 rings ring int. center anis. iso. TRP 3 1.040 25.728 -0.794 7.587 -99.200 -91.000 TRP6 3 1.020 27.486 -2.288 7.982 -99.200 -91.000 HIS 4 0.900 28.647 5.069 4.856 -99.200 -91.000 TRP 7 1.040 26.978 2.544 12.827 -99.200 -91.000 TRP6 7 1.020 27.114 2.062 15.189 -99.200 -91.000 HIS 8 0.900 25.265 12.327 11.357 -99.200 -91.000 TYR 18 0.840 26.476 9.093 29.151 -99.200 -91.000 PHE 19 1.000 27.243 12.984 26.319 -99.200 -91.000 PHE 28 1.000 25.526 1.114 28.141 -99.200 -91.000 HIS 35 0.900 27.976 -1.064 19.023 -99.200 -91.000 PHE 50 1.000 29.988 3.438 9.168 -99.200 -91.000 TYR 54 0.840 34.101 5.637 9.856 -99.200 -91.000 TRP 64 1.040 36.987 1.089 26.286 -99.200 -91.000 TRP6 64 1.020 38.198 0.761 28.301 -99.200 -91.000 TYR 68 0.840 28.611 2.036 33.103 -99.200 -91.000 TRP 81 1.040 28.672 8.377 25.103 -99.200 -91.000 TRP6 81 1.020 27.744 8.968 23.029 -99.200 -91.000 TYR 84 0.840 29.621 4.227 21.044 -99.200 -91.000 TYR 85 0.840 33.538 12.983 21.906 -99.200 -91.000 HIS 86 0.900 38.658 8.913 16.305 -99.200 -91.000 PHE 88 1.000 27.933 13.176 15.560 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1aueB1 ILE 2022 HA 0.06 -0.01 0.10 -0.75 4.18 3.57 1aueB1 LEU 2023 H 0.13 0.08 0.03 -0.55 8.37 8.06 1aueB1 LEU 2023 HA 0.10 -0.04 0.39 -0.75 4.35 4.04 1aueB1 TRP 2024 H 0.37 0.19 0.13 -0.55 7.97 8.12 1aueB1 TRP 2024 HE1 -0.00 0.08 -0.02 -0.04 10.20 10.21 1aueB1 TRP 2024 HA -0.14 0.09 0.22 -0.75 4.62 4.03 1aueB1 TRP 2024 HB2 -0.18 -0.01 0.19 -0.04 3.23 3.19 1aueB1 TRP 2024 HB3 -0.87 0.08 0.05 -0.04 3.23 2.45 1aueB1 TRP 2024 HD1 -0.05 -0.15 -0.00 -0.04 7.22 6.98 1aueB1 TRP 2024 HE3 0.24 -0.04 0.02 -0.04 7.59 7.76 1aueB1 TRP 2024 HZ2 0.05 0.17 -0.14 -0.04 7.44 7.49 1aueB1 TRP 2024 HZ3 0.18 -0.02 -0.01 -0.04 7.13 7.25 1aueB1 TRP 2024 HH2 0.10 0.06 -0.14 -0.04 7.19 7.16 1aueB1 HIS 2025 H 0.43 0.05 -0.46 -0.55 8.41 7.89 1aueB1 HIS 2025 HA 0.09 0.09 0.20 -0.75 4.63 4.25 1aueB1 HIS 2025 HB2 0.10 0.06 0.05 -0.04 3.26 3.43 1aueB1 HIS 2025 HB3 0.25 0.08 0.06 -0.04 3.20 3.55 1aueB1 HIS 2025 HD2 0.07 -0.22 0.02 -0.04 6.97 6.79 1aueB1 HIS 2025 HE1 0.24 0.01 0.02 -0.04 7.75 7.98 1aueB1 GLU 2026 H 0.14 0.24 -0.07 -0.55 8.60 8.37 1aueB1 GLU 2026 HA 0.12 0.16 0.58 -0.75 4.29 4.41 1aueB1 GLU 2026 HB2 0.05 0.17 0.11 -0.04 2.09 2.37 1aueB1 GLU 2026 HB3 0.06 -0.01 -0.06 -0.04 1.99 1.94 1aueB1 GLU 2026 HG2 0.01 0.03 0.03 -0.04 2.34 2.36 1aueB1 GLU 2026 HG3 -0.02 0.01 0.02 -0.04 2.34 2.32 1aueB1 MET 2027 H 0.06 0.38 -0.21 -0.55 8.47 8.14 1aueB1 MET 2027 HA -0.04 0.07 0.40 -0.75 4.52 4.20 1aueB1 MET 2027 HB2 -0.21 -0.01 0.03 -0.04 2.15 1.93 1aueB1 MET 2027 HB3 -0.38 0.00 -0.08 -0.04 2.03 1.53 1aueB1 MET 2027 HG2 -0.09 0.03 -0.05 -0.04 2.63 2.48 1aueB1 MET 2027 HG3 -0.01 0.09 -0.16 -0.04 2.56 2.44 1aueB1 MET 2027 HE3 -0.06 0.02 -0.06 -0.04 2.10 1.97 1aueB1 TRP 2028 H 0.08 0.64 -0.07 -0.55 7.97 8.08 1aueB1 TRP 2028 HE1 -0.55 -0.01 -0.03 -0.04 10.20 9.57 1aueB1 TRP 2028 HA -0.06 0.01 0.40 -0.75 4.62 4.21 1aueB1 TRP 2028 HB2 -0.06 0.20 0.15 -0.04 3.23 3.48 1aueB1 TRP 2028 HB3 0.10 -0.01 -0.02 -0.04 3.23 3.26 1aueB1 TRP 2028 HD1 -0.76 0.02 -0.01 -0.04 7.22 6.43 1aueB1 TRP 2028 HE3 -0.11 -0.05 0.01 -0.04 7.59 7.41 1aueB1 TRP 2028 HZ2 -0.35 0.09 -0.20 -0.04 7.44 6.93 1aueB1 TRP 2028 HZ3 -0.35 -0.01 -0.05 -0.04 7.13 6.68 1aueB1 TRP 2028 HH2 -1.40 0.03 -0.15 -0.04 7.19 5.63 1aueB1 HIS 2029 H 0.34 0.41 -0.22 -0.55 8.41 8.40 1aueB1 HIS 2029 HA 0.26 0.02 0.47 -0.75 4.63 4.62 1aueB1 HIS 2029 HB2 0.10 0.29 0.28 -0.04 3.26 3.89 1aueB1 HIS 2029 HB3 0.09 0.02 0.23 -0.04 3.20 3.49 1aueB1 HIS 2029 HD2 -0.26 0.27 0.10 -0.04 6.97 7.03 1aueB1 HIS 2029 HE1 0.00 -0.05 0.00 -0.04 7.75 7.66 1aueB1 GLU 2030 H 0.19 0.63 -0.08 -0.55 8.60 8.79 1aueB1 GLU 2030 HA 0.15 0.04 0.56 -0.75 4.29 4.28 1aueB1 GLU 2030 HB2 0.05 0.10 0.17 -0.04 2.09 2.36 1aueB1 GLU 2030 HB3 0.06 -0.06 0.04 -0.04 1.99 1.98 1aueB1 GLU 2030 HG2 0.11 -0.05 0.05 -0.04 2.34 2.42 1aueB1 GLU 2030 HG3 0.16 0.08 0.12 -0.04 2.34 2.66 1aueB1 GLY 2031 H 0.05 0.56 -0.18 -0.55 8.43 8.31 1aueB1 GLY 2031 HA2 -0.01 0.01 0.32 -0.51 4.01 3.82 1aueB1 GLY 2031 HA3 -0.07 0.11 0.26 -0.51 4.01 3.79 1aueB1 LEU 2032 H 0.20 0.75 -0.03 -0.55 8.37 8.73 1aueB1 LEU 2032 HA 0.14 -0.02 0.45 -0.75 4.35 4.17 1aueB1 LEU 2032 HB2 0.40 0.15 0.16 -0.04 1.64 2.30 1aueB1 LEU 2032 HB3 0.27 -0.05 0.04 -0.04 1.64 1.85 1aueB1 LEU 2032 HG 0.36 0.03 0.09 -0.04 1.64 2.07 1aueB1 LEU 2032 HD13 0.31 0.02 -0.04 -0.04 0.93 1.19 1aueB1 LEU 2032 HD23 -0.31 -0.03 -0.02 -0.04 0.89 0.48 1aueB1 GLU 2033 H 0.17 0.45 -0.40 -0.55 8.60 8.27 1aueB1 GLU 2033 HA 0.00 0.00 0.42 -0.75 4.29 3.96 1aueB1 GLU 2033 HB2 0.17 0.05 0.14 -0.04 2.09 2.41 1aueB1 GLU 2033 HB3 0.12 0.27 0.26 -0.04 1.99 2.59 1aueB1 GLU 2033 HG2 0.11 0.00 0.03 -0.04 2.34 2.44 1aueB1 GLU 2033 HG3 0.07 -0.01 -0.09 -0.04 2.34 2.26 1aueB1 GLU 2034 H 0.08 0.55 -0.07 -0.55 8.60 8.62 1aueB1 GLU 2034 HA 0.06 0.00 0.32 -0.75 4.29 3.92 1aueB1 GLU 2034 HB2 0.05 0.08 0.13 -0.04 2.09 2.30 1aueB1 GLU 2034 HB3 0.04 0.08 0.15 -0.04 1.99 2.23 1aueB1 GLU 2034 HG2 0.02 0.01 -0.00 -0.04 2.34 2.34 1aueB1 GLU 2034 HG3 0.04 -0.02 -0.09 -0.04 2.34 2.22 1aueB1 ALA 2035 H 0.13 0.71 -0.19 -0.55 8.40 8.50 1aueB1 ALA 2035 HA 0.15 -0.01 0.43 -0.75 4.34 4.15 1aueB1 ALA 2035 HB3 0.22 0.01 0.07 -0.04 1.41 1.67 1aueB1 SER 2036 H 0.27 0.69 -0.27 -0.55 8.46 8.60 1aueB1 SER 2036 HA -0.19 -0.07 0.37 -0.75 4.49 3.85 1aueB1 SER 2036 HB2 -0.03 -0.10 0.09 -0.04 3.95 3.86 1aueB1 SER 2036 HB3 -0.03 0.13 0.16 -0.04 3.93 4.15 1aueB1 ARG 2037 H 0.08 0.62 -0.13 -0.55 8.46 8.47 1aueB1 ARG 2037 HA 0.04 -0.05 0.22 -0.75 4.34 3.79 1aueB1 ARG 2037 HB2 0.04 0.08 0.11 -0.04 1.90 2.08 1aueB1 ARG 2037 HB3 0.05 0.13 0.13 -0.04 1.80 2.06 1aueB1 ARG 2037 HG2 0.02 -0.04 -0.13 -0.04 1.67 1.48 1aueB1 ARG 2037 HG3 0.02 -0.03 0.03 -0.04 1.67 1.65 1aueB1 ARG 2037 HD2 0.01 -0.01 -0.04 -0.04 3.22 3.14 1aueB1 ARG 2037 HD3 0.02 0.00 -0.02 -0.04 3.22 3.19 1aueB1 LEU 2038 H 0.07 0.67 -0.18 -0.55 8.37 8.38 1aueB1 LEU 2038 HA 0.02 0.00 0.36 -0.75 4.35 3.98 1aueB1 LEU 2038 HB2 0.09 0.12 0.12 -0.04 1.64 1.92 1aueB1 LEU 2038 HB3 0.05 -0.10 0.00 -0.04 1.64 1.55 1aueB1 LEU 2038 HG 0.04 0.05 0.02 -0.04 1.64 1.71 1aueB1 LEU 2038 HD13 0.05 -0.02 -0.29 -0.04 0.93 0.64 1aueB1 LEU 2038 HD23 0.02 -0.03 -0.02 -0.04 0.89 0.82 1aueB1 TYR 2039 H 0.10 0.72 -0.11 -0.55 8.29 8.44 1aueB1 TYR 2039 HA -0.17 -0.19 0.30 -0.75 4.56 3.75 1aueB1 TYR 2039 HB2 -0.06 0.01 0.07 -0.04 3.06 3.03 1aueB1 TYR 2039 HB3 -0.76 0.01 0.22 -0.04 2.98 2.41 1aueB1 TYR 2039 HD2 -1.54 -0.03 -0.10 -0.04 7.15 5.44 1aueB1 TYR 2039 HE2 -0.31 -0.02 -0.07 -0.04 6.85 6.41 1aueB1 PHE 2040 H -0.27 0.47 0.16 -0.55 8.34 8.15 1aueB1 PHE 2040 HA -0.31 0.00 0.30 -0.75 4.62 3.86 1aueB1 PHE 2040 HB2 -0.17 0.03 0.06 -0.04 3.15 3.03 1aueB1 PHE 2040 HB3 -0.17 0.00 0.01 -0.04 3.06 2.86 1aueB1 PHE 2040 HD2 -0.30 0.02 0.06 -0.04 7.28 7.02 1aueB1 PHE 2040 HE2 -0.87 -0.01 -0.01 -0.04 7.38 6.45 1aueB1 PHE 2040 HZ -0.61 -0.01 -0.02 -0.04 7.32 6.63 1aueB1 GLY 2041 H 0.06 0.28 -0.10 -0.55 8.43 8.11 1aueB1 GLY 2041 HA2 -0.00 -0.00 0.34 -0.51 4.01 3.83 1aueB1 GLY 2041 HA3 0.00 0.01 0.33 -0.51 4.01 3.84 1aueB1 GLU 2042 H -0.02 0.42 -0.14 -0.55 8.60 8.30 1aueB1 GLU 2042 HA -0.03 0.17 0.80 -0.75 4.29 4.47 1aueB1 GLU 2042 HB2 -0.02 0.14 0.12 -0.04 2.09 2.29 1aueB1 GLU 2042 HB3 -0.02 -0.08 0.13 -0.04 1.99 1.98 1aueB1 GLU 2042 HG2 0.00 0.21 -0.07 -0.04 2.34 2.43 1aueB1 GLU 2042 HG3 0.00 -0.10 -0.03 -0.04 2.34 2.17 1aueB1 ARG 2043 H -0.12 0.40 -0.24 -0.55 8.46 7.94 1aueB1 ARG 2043 HA -0.28 0.04 0.36 -0.75 4.34 3.70 1aueB1 ARG 2043 HB2 -0.09 0.10 -0.14 -0.04 1.90 1.73 1aueB1 ARG 2043 HB3 -0.11 -0.12 0.30 -0.04 1.80 1.83 1aueB1 ARG 2043 HG2 -0.11 -0.07 0.03 -0.04 1.67 1.48 1aueB1 ARG 2043 HG3 -0.24 -0.09 0.06 -0.04 1.67 1.36 1aueB1 ARG 2043 HD2 -0.19 0.22 0.06 -0.04 3.22 3.27 1aueB1 ARG 2043 HD3 -0.10 0.02 -0.15 -0.04 3.22 2.95 1aueB1 ASN 2044 H -0.06 0.55 0.09 -0.55 8.53 8.56 1aueB1 ASN 2044 HD21 -0.00 -0.02 -0.01 -0.04 7.03 6.95 1aueB1 ASN 2044 HD22 -0.01 0.14 -0.03 -0.04 7.74 7.81 1aueB1 ASN 2044 HA -0.03 0.12 0.86 -0.75 4.76 4.96 1aueB1 ASN 2044 HB2 -0.02 0.21 -0.27 -0.04 2.88 2.76 1aueB1 ASN 2044 HB3 0.01 -0.07 0.08 -0.04 2.79 2.77 1aueB1 VAL 2045 H -0.03 0.36 0.09 -0.55 8.24 8.10 1aueB1 VAL 2045 HA -0.10 0.08 0.39 -0.75 4.13 3.74 1aueB1 VAL 2045 HB -0.14 0.02 0.08 -0.04 2.12 2.04 1aueB1 VAL 2045 HG13 -0.82 0.01 -0.09 -0.04 0.97 0.03 1aueB1 VAL 2045 HG23 0.02 0.03 -0.01 -0.04 0.95 0.95 1aueB1 LYS 2046 H -0.08 0.15 -0.03 -0.55 8.42 7.90 1aueB1 LYS 2046 HA -0.03 0.11 0.50 -0.75 4.32 4.15 1aueB1 LYS 2046 HB2 -0.01 0.07 0.09 -0.04 1.87 1.98 1aueB1 LYS 2046 HB3 -0.02 -0.02 0.13 -0.04 1.79 1.83 1aueB1 LYS 2046 HG2 0.00 0.04 -0.04 -0.04 1.46 1.42 1aueB1 LYS 2046 HG3 0.01 0.03 -0.41 -0.04 1.46 1.05 1aueB1 LYS 2046 HD2 0.02 0.03 -0.07 -0.04 1.69 1.63 1aueB1 LYS 2046 HD3 0.03 -0.02 -0.02 -0.04 1.68 1.63 1aueB1 LYS 2046 HE2 0.02 -0.01 0.01 -0.04 2.99 2.97 1aueB1 LYS 2046 HE3 0.01 0.01 -0.00 -0.04 2.99 2.97 1aueB1 GLY 2047 H -0.01 0.06 -0.33 -0.55 8.43 7.61 1aueB1 GLY 2047 HA2 0.03 0.08 0.39 -0.51 4.01 4.00 1aueB1 GLY 2047 HA3 0.02 0.09 0.24 -0.51 4.01 3.85 1aueB1 MET 2048 H 0.04 0.57 -0.08 -0.55 8.47 8.45 1aueB1 MET 2048 HA 0.11 0.05 0.49 -0.75 4.52 4.41 1aueB1 MET 2048 HB2 0.17 0.08 0.12 -0.04 2.15 2.47 1aueB1 MET 2048 HB3 0.05 0.01 0.17 -0.04 2.03 2.23 1aueB1 MET 2048 HG2 0.20 -0.03 -0.35 -0.04 2.63 2.41 1aueB1 MET 2048 HG3 0.36 -0.00 -0.04 -0.04 2.56 2.83 1aueB1 MET 2048 HE3 -0.03 -0.01 -0.08 -0.04 2.10 1.94 1aueB1 PHE 2049 H 0.13 0.59 -0.06 -0.55 8.34 8.45 1aueB1 PHE 2049 HA 0.02 0.00 0.40 -0.75 4.62 4.28 1aueB1 PHE 2049 HB2 0.05 0.10 0.15 -0.04 3.15 3.40 1aueB1 PHE 2049 HB3 0.04 -0.02 -0.01 -0.04 3.06 3.02 1aueB1 PHE 2049 HD2 0.04 -0.05 -0.03 -0.04 7.28 7.20 1aueB1 PHE 2049 HE2 0.09 -0.00 -0.00 -0.04 7.38 7.43 1aueB1 PHE 2049 HZ 0.13 -0.04 0.03 -0.04 7.32 7.40 1aueB1 GLU 2050 H 0.14 0.38 -0.33 -0.55 8.60 8.24 1aueB1 GLU 2050 HA 0.07 0.05 0.58 -0.75 4.29 4.23 1aueB1 GLU 2050 HB2 0.06 0.22 0.18 -0.04 2.09 2.50 1aueB1 GLU 2050 HB3 0.04 -0.03 0.00 -0.04 1.99 1.96 1aueB1 GLU 2050 HG2 0.04 -0.03 0.01 -0.04 2.34 2.32 1aueB1 GLU 2050 HG3 0.05 -0.04 0.04 -0.04 2.34 2.35 1aueB1 VAL 2051 H 0.06 0.40 -0.16 -0.55 8.24 8.00 1aueB1 VAL 2051 HA -0.02 0.06 0.61 -0.75 4.13 4.04 1aueB1 VAL 2051 HB 0.04 0.09 0.18 -0.04 2.12 2.39 1aueB1 VAL 2051 HG13 -0.02 -0.03 -0.09 -0.04 0.97 0.79 1aueB1 VAL 2051 HG23 0.02 0.00 -0.01 -0.04 0.95 0.92 1aueB1 LEU 2052 H 0.04 0.57 -0.10 -0.55 8.37 8.33 1aueB1 LEU 2052 HA -0.16 0.03 0.45 -0.75 4.35 3.92 1aueB1 LEU 2052 HB2 0.02 0.27 0.13 -0.04 1.64 2.01 1aueB1 LEU 2052 HB3 0.10 -0.02 -0.03 -0.04 1.64 1.65 1aueB1 LEU 2052 HG -0.13 -0.04 -0.04 -0.04 1.64 1.39 1aueB1 LEU 2052 HD13 -0.13 -0.00 -0.20 -0.04 0.93 0.56 1aueB1 LEU 2052 HD23 -0.65 -0.01 -0.08 -0.04 0.89 0.11 1aueB1 GLU 2053 H 0.04 0.55 -0.13 -0.55 8.60 8.52 1aueB1 GLU 2053 HA 0.15 -0.03 0.35 -0.75 4.29 4.00 1aueB1 GLU 2053 HB2 0.03 0.23 0.17 -0.04 2.09 2.48 1aueB1 GLU 2053 HB3 0.01 0.05 0.06 -0.04 1.99 2.07 1aueB1 GLU 2053 HG2 -0.02 -0.02 0.03 -0.04 2.34 2.29 1aueB1 GLU 2053 HG3 0.00 0.01 -0.01 -0.04 2.34 2.31 1aueB1 PRO 2054 HA -0.07 0.00 0.36 -0.51 4.44 4.22 1aueB1 PRO 2054 HB2 -0.16 0.04 0.01 -0.04 2.28 2.13 1aueB1 PRO 2054 HB3 -0.09 -0.00 0.07 -0.04 2.02 1.96 1aueB1 PRO 2054 HG2 -0.07 0.09 0.07 -0.04 2.03 2.09 1aueB1 PRO 2054 HG3 -0.04 -0.01 0.06 -0.04 2.03 2.00 1aueB1 PRO 2054 HD2 -0.09 0.42 -0.30 -0.04 3.68 3.66 1aueB1 PRO 2054 HD3 -0.03 0.16 0.01 -0.04 3.65 3.76 1aueB1 LEU 2055 H -0.32 0.33 -0.38 -0.55 8.37 7.45 1aueB1 LEU 2055 HA -0.66 -0.01 0.35 -0.75 4.35 3.27 1aueB1 LEU 2055 HB2 -0.99 0.28 0.10 -0.04 1.64 0.99 1aueB1 LEU 2055 HB3 -2.66 -0.07 -0.04 -0.04 1.64 -1.18 1aueB1 LEU 2055 HG -0.53 0.02 -0.02 -0.04 1.64 1.07 1aueB1 LEU 2055 HD13 -0.54 0.02 -0.04 -0.04 0.93 0.33 1aueB1 LEU 2055 HD23 -0.99 -0.02 -0.16 -0.04 0.89 -0.32 1aueB1 HIS 2056 H -0.12 0.47 -0.13 -0.55 8.41 8.08 1aueB1 HIS 2056 HA 0.25 0.02 0.58 -0.75 4.63 4.73 1aueB1 HIS 2056 HB2 0.02 0.12 0.17 -0.04 3.26 3.53 1aueB1 HIS 2056 HB3 0.06 -0.04 -0.00 -0.04 3.20 3.17 1aueB1 HIS 2056 HD2 0.07 0.08 -0.28 -0.04 6.97 6.80 1aueB1 HIS 2056 HE1 0.23 0.09 0.06 -0.04 7.75 8.09 1aueB1 ALA 2057 H 0.01 0.59 -0.10 -0.55 8.40 8.36 1aueB1 ALA 2057 HA 0.03 0.01 0.31 -0.75 4.34 3.94 1aueB1 ALA 2057 HB3 -0.01 0.04 0.07 -0.04 1.41 1.47 1aueB1 MET 2058 H -0.11 0.57 -0.16 -0.55 8.47 8.22 1aueB1 MET 2058 HA 0.00 0.03 0.38 -0.75 4.52 4.17 1aueB1 MET 2058 HB2 -0.16 0.02 0.09 -0.04 2.15 2.06 1aueB1 MET 2058 HB3 -0.34 0.17 0.15 -0.04 2.03 1.97 1aueB1 MET 2058 HG2 -0.57 -0.01 -0.26 -0.04 2.63 1.75 1aueB1 MET 2058 HG3 0.08 -0.01 -0.03 -0.04 2.56 2.56 1aueB1 MET 2058 HE3 -1.23 0.04 0.01 -0.04 2.10 0.88 1aueB1 MET 2059 H -0.15 0.43 -0.26 -0.55 8.47 7.94 1aueB1 MET 2059 HA -0.38 -0.04 0.30 -0.75 4.52 3.65 1aueB1 MET 2059 HB2 0.09 0.17 0.19 -0.04 2.15 2.56 1aueB1 MET 2059 HB3 0.04 -0.08 0.00 -0.04 2.03 1.96 1aueB1 MET 2059 HG2 0.15 0.30 0.13 -0.04 2.63 3.17 1aueB1 MET 2059 HG3 0.26 -0.05 0.01 -0.04 2.56 2.73 1aueB1 MET 2059 HE3 0.24 -0.02 -0.05 -0.04 2.10 2.23 1aueB1 GLU 2060 H 0.05 0.54 -0.13 -0.55 8.60 8.52 1aueB1 GLU 2060 HA 0.08 -0.03 0.28 -0.75 4.29 3.86 1aueB1 GLU 2060 HB2 0.05 0.08 0.08 -0.04 2.09 2.26 1aueB1 GLU 2060 HB3 0.04 -0.05 0.05 -0.04 1.99 1.99 1aueB1 GLU 2060 HG2 0.05 -0.07 0.01 -0.04 2.34 2.29 1aueB1 GLU 2060 HG3 0.09 0.12 0.04 -0.04 2.34 2.55 1aueB1 ARG 2061 H 0.08 0.36 -0.58 -0.55 8.46 7.77 1aueB1 ARG 2061 HA 0.07 -0.02 0.47 -0.75 4.34 4.11 1aueB1 ARG 2061 HB2 0.06 0.02 0.09 -0.04 1.90 2.03 1aueB1 ARG 2061 HB3 0.13 0.18 0.12 -0.04 1.80 2.18 1aueB1 ARG 2061 HG2 0.09 0.02 -0.12 -0.04 1.67 1.63 1aueB1 ARG 2061 HG3 0.06 -0.06 0.07 -0.04 1.67 1.70 1aueB1 ARG 2061 HD2 0.05 -0.06 -0.01 -0.04 3.22 3.15 1aueB1 ARG 2061 HD3 0.05 -0.02 -0.03 -0.04 3.22 3.18 1aueB1 GLY 2062 H 0.22 0.36 -0.19 -0.55 8.43 8.28 1aueB1 GLY 2062 HA2 0.17 0.01 0.32 -0.51 4.01 4.00 1aueB1 GLY 2062 HA3 0.11 0.14 0.83 -0.51 4.01 4.59 1aueB1 PRO 2063 HA 0.01 0.21 0.19 -0.51 4.44 4.34 1aueB1 PRO 2063 HB2 -0.17 -0.16 -0.21 -0.04 2.28 1.69 1aueB1 PRO 2063 HB3 0.24 0.08 -0.03 -0.04 2.02 2.28 1aueB1 PRO 2063 HG2 0.02 -0.03 0.10 -0.04 2.03 2.09 1aueB1 PRO 2063 HG3 0.11 0.05 0.06 -0.04 2.03 2.21 1aueB1 PRO 2063 HD2 0.09 0.11 0.16 -0.04 3.68 4.00 1aueB1 PRO 2063 HD3 0.19 0.19 0.20 -0.04 3.65 4.19 1aueB1 GLN 2064 H -0.02 0.14 -0.02 -0.55 8.47 8.03 1aueB1 GLN 2064 HE21 -0.01 0.02 0.00 -0.04 6.97 6.94 1aueB1 GLN 2064 HE22 -0.00 0.02 0.02 -0.04 7.69 7.69 1aueB1 GLN 2064 HA -0.16 -0.24 -0.71 -0.75 4.36 2.50 1aueB1 GLN 2064 HB2 -0.02 0.06 0.14 -0.04 2.15 2.29 1aueB1 GLN 2064 HB3 -0.04 -0.01 -0.01 -0.04 2.02 1.92 1aueB1 GLN 2064 HG2 -0.05 -0.02 -0.05 -0.04 2.40 2.23 1aueB1 GLN 2064 HG3 -0.02 0.01 0.05 -0.04 2.39 2.39 1aueB1 THR 2065 H -0.20 0.35 0.15 -0.55 8.28 8.03 1aueB1 THR 2065 HA -0.08 0.21 0.06 -0.75 4.39 3.83 1aueB1 THR 2065 HB -0.09 -0.02 0.18 -0.04 4.32 4.34 1aueB1 THR 2065 HG23 -0.11 0.08 0.18 -0.04 1.22 1.33 1aueB1 LEU 2066 H -0.05 0.27 0.10 -0.55 8.37 8.14 1aueB1 LEU 2066 HA -0.03 0.10 0.57 -0.75 4.35 4.23 1aueB1 LEU 2066 HB2 -0.02 -0.00 0.21 -0.04 1.64 1.78 1aueB1 LEU 2066 HB3 -0.01 0.07 0.08 -0.04 1.64 1.73 1aueB1 LEU 2066 HG -0.01 0.03 0.08 -0.04 1.64 1.70 1aueB1 LEU 2066 HD13 -0.02 0.01 0.01 -0.04 0.93 0.88 1aueB1 LEU 2066 HD23 -0.01 0.02 0.04 -0.04 0.89 0.90 1aueB1 LYS 2067 H -0.04 0.11 -0.20 -0.55 8.42 7.74 1aueB1 LYS 2067 HA 0.07 0.13 0.26 -0.75 4.32 4.03 1aueB1 LYS 2067 HB2 -0.03 -0.01 0.06 -0.04 1.87 1.85 1aueB1 LYS 2067 HB3 0.10 0.01 -0.04 -0.04 1.79 1.81 1aueB1 LYS 2067 HG2 0.05 0.04 0.02 -0.04 1.46 1.53 1aueB1 LYS 2067 HG3 -0.00 -0.01 -0.00 -0.04 1.46 1.40 1aueB1 LYS 2067 HD2 -0.06 0.01 0.01 -0.04 1.69 1.61 1aueB1 LYS 2067 HD3 -0.14 -0.01 0.00 -0.04 1.68 1.50 1aueB1 LYS 2067 HE2 -0.03 0.02 -0.00 -0.04 2.99 2.94 1aueB1 LYS 2067 HE3 -0.03 0.00 0.00 -0.04 2.99 2.92 1aueB1 GLU 2068 H -0.19 0.17 -0.35 -0.55 8.60 7.69 1aueB1 GLU 2068 HA -0.43 0.05 0.78 -0.75 4.29 3.93 1aueB1 GLU 2068 HB2 -0.53 -0.07 0.17 -0.04 2.09 1.62 1aueB1 GLU 2068 HB3 -1.42 0.09 0.11 -0.04 1.99 0.72 1aueB1 GLU 2068 HG2 -2.19 -0.09 0.12 -0.04 2.34 0.14 1aueB1 GLU 2068 HG3 -0.59 -0.16 0.04 -0.04 2.34 1.59 1aueB1 THR 2069 H -0.14 0.39 -0.08 -0.55 8.28 7.91 1aueB1 THR 2069 HA 0.02 0.05 0.33 -0.75 4.39 4.04 1aueB1 THR 2069 HB -0.01 0.11 0.20 -0.04 4.32 4.58 1aueB1 THR 2069 HG23 0.01 0.01 0.02 -0.04 1.22 1.21 1aueB1 SER 2070 H 0.04 0.44 -0.05 -0.55 8.46 8.34 1aueB1 SER 2070 HA 0.02 0.04 0.40 -0.75 4.49 4.20 1aueB1 SER 2070 HB2 0.10 0.04 0.13 -0.04 3.95 4.17 1aueB1 SER 2070 HB3 0.09 0.03 0.01 -0.04 3.93 4.01 1aueB1 PHE 2071 H 0.25 0.31 -0.35 -0.55 8.34 8.00 1aueB1 PHE 2071 HA 0.15 0.04 0.36 -0.75 4.62 4.41 1aueB1 PHE 2071 HB2 -0.35 0.03 0.16 -0.04 3.15 2.96 1aueB1 PHE 2071 HB3 0.33 0.11 0.16 -0.04 3.06 3.62 1aueB1 PHE 2071 HD2 -0.19 0.02 -0.13 -0.04 7.28 6.94 1aueB1 PHE 2071 HE2 -0.43 0.04 -0.07 -0.04 7.38 6.88 1aueB1 PHE 2071 HZ -0.47 0.04 -0.08 -0.04 7.32 6.77 1aueB1 ASN 2072 H 0.35 0.54 -0.17 -0.55 8.53 8.70 1aueB1 ASN 2072 HD21 0.15 0.02 -0.03 -0.04 7.03 7.13 1aueB1 ASN 2072 HD22 0.16 -0.01 -0.01 -0.04 7.74 7.84 1aueB1 ASN 2072 HA 0.32 -0.02 0.42 -0.75 4.76 4.74 1aueB1 ASN 2072 HB2 0.61 0.05 0.11 -0.04 2.88 3.60 1aueB1 ASN 2072 HB3 0.21 0.09 0.19 -0.04 2.79 3.24 1aueB1 GLN 2073 H 0.04 0.65 0.07 -0.55 8.47 8.69 1aueB1 GLN 2073 HE21 -0.00 -0.00 0.01 -0.04 6.97 6.94 1aueB1 GLN 2073 HE22 -0.01 0.00 0.02 -0.04 7.69 7.66 1aueB1 GLN 2073 HA -0.02 0.04 0.51 -0.75 4.36 4.14 1aueB1 GLN 2073 HB2 0.00 0.03 0.10 -0.04 2.15 2.24 1aueB1 GLN 2073 HB3 -0.04 0.03 0.02 -0.04 2.02 1.99 1aueB1 GLN 2073 HG2 -0.02 -0.01 0.02 -0.04 2.40 2.35 1aueB1 GLN 2073 HG3 -0.04 0.01 0.09 -0.04 2.39 2.41 1aueB1 ALA 2074 H -0.20 0.37 -0.26 -0.55 8.40 7.77 1aueB1 ALA 2074 HA -0.31 0.16 0.92 -0.75 4.34 4.36 1aueB1 ALA 2074 HB3 -0.65 -0.00 0.09 -0.04 1.41 0.80 1aueB1 TYR 2075 H -0.35 0.45 0.01 -0.55 8.29 7.85 1aueB1 TYR 2075 HA -0.29 0.20 1.02 -0.75 4.56 4.75 1aueB1 TYR 2075 HB2 -0.87 0.08 0.04 -0.04 3.06 2.27 1aueB1 TYR 2075 HB3 -0.53 -0.09 0.10 -0.04 2.98 2.42 1aueB1 TYR 2075 HD2 -1.07 0.03 0.07 -0.04 7.15 6.13 1aueB1 TYR 2075 HE2 -0.27 -0.02 -0.02 -0.04 6.85 6.50 1aueB1 GLY 2076 H -0.06 0.49 0.20 -0.55 8.43 8.51 1aueB1 GLY 2076 HA2 -0.01 0.01 0.34 -0.51 4.01 3.84 1aueB1 GLY 2076 HA3 0.03 0.18 0.42 -0.51 4.01 4.13 1aueB1 ARG 2077 H -0.05 0.23 -0.14 -0.55 8.46 7.95 1aueB1 ARG 2077 HA -0.03 0.04 0.39 -0.75 4.34 3.99 1aueB1 ARG 2077 HB2 -0.04 0.06 0.08 -0.04 1.90 1.95 1aueB1 ARG 2077 HB3 -0.06 0.04 0.01 -0.04 1.80 1.75 1aueB1 ARG 2077 HG2 -0.03 -0.02 -0.04 -0.04 1.67 1.53 1aueB1 ARG 2077 HG3 -0.03 -0.00 0.03 -0.04 1.67 1.64 1aueB1 ARG 2077 HD2 -0.04 0.04 0.01 -0.04 3.22 3.19 1aueB1 ARG 2077 HD3 -0.04 0.02 -0.02 -0.04 3.22 3.14 1aueB1 ASP 2078 H -0.09 0.25 -0.34 -0.55 8.40 7.66 1aueB1 ASP 2078 HA -0.06 0.03 0.35 -0.75 4.63 4.19 1aueB1 ASP 2078 HB2 -0.12 0.16 0.18 -0.04 2.71 2.89 1aueB1 ASP 2078 HB3 -0.13 -0.01 0.00 -0.04 2.70 2.53 1aueB1 LEU 2079 H -0.14 0.53 -0.12 -0.55 8.37 8.09 1aueB1 LEU 2079 HA -0.17 0.01 0.32 -0.75 4.35 3.75 1aueB1 LEU 2079 HB2 -0.16 0.12 -0.00 -0.04 1.64 1.56 1aueB1 LEU 2079 HB3 -0.26 -0.03 0.02 -0.04 1.64 1.32 1aueB1 LEU 2079 HG -0.37 0.13 0.01 -0.04 1.64 1.37 1aueB1 LEU 2079 HD13 -0.81 -0.01 -0.14 -0.04 0.93 -0.07 1aueB1 LEU 2079 HD23 -0.80 -0.02 -0.06 -0.04 0.89 -0.03 1aueB1 MET 2080 H -0.04 0.48 -0.17 -0.55 8.47 8.19 1aueB1 MET 2080 HA 0.00 0.09 0.64 -0.75 4.52 4.50 1aueB1 MET 2080 HB2 -0.03 0.08 0.18 -0.04 2.15 2.35 1aueB1 MET 2080 HB3 -0.05 -0.04 -0.00 -0.04 2.03 1.90 1aueB1 MET 2080 HG2 0.04 -0.01 0.02 -0.04 2.63 2.64 1aueB1 MET 2080 HG3 0.02 0.10 -0.03 -0.04 2.56 2.61 1aueB1 MET 2080 HE3 -0.00 -0.01 -0.05 -0.04 2.10 2.00 1aueB1 GLU 2081 H -0.06 0.58 0.01 -0.55 8.60 8.58 1aueB1 GLU 2081 HA -0.12 -0.00 0.37 -0.75 4.29 3.78 1aueB1 GLU 2081 HB2 -0.02 0.04 0.14 -0.04 2.09 2.21 1aueB1 GLU 2081 HB3 -0.01 0.15 0.19 -0.04 1.99 2.27 1aueB1 GLU 2081 HG2 0.32 -0.01 -0.14 -0.04 2.34 2.47 1aueB1 GLU 2081 HG3 -0.01 -0.06 0.07 -0.04 2.34 2.30 1aueB1 ALA 2082 H -0.15 0.61 -0.13 -0.55 8.40 8.19 1aueB1 ALA 2082 HA -0.16 -0.01 0.44 -0.75 4.34 3.86 1aueB1 ALA 2082 HB3 -0.95 0.04 0.12 -0.04 1.41 0.57 1aueB1 GLN 2083 H -0.19 0.38 -0.55 -0.55 8.47 7.56 1aueB1 GLN 2083 HE21 -0.10 -0.01 -0.03 -0.04 6.97 6.79 1aueB1 GLN 2083 HE22 -0.18 0.06 0.01 -0.04 7.69 7.54 1aueB1 GLN 2083 HA -0.30 0.01 0.56 -0.75 4.36 3.88 1aueB1 GLN 2083 HB2 -0.68 0.14 0.20 -0.04 2.15 1.77 1aueB1 GLN 2083 HB3 -0.28 0.14 0.19 -0.04 2.02 2.03 1aueB1 GLN 2083 HG2 -0.32 -0.09 0.00 -0.04 2.40 1.95 1aueB1 GLN 2083 HG3 -0.63 -0.03 0.04 -0.04 2.39 1.74 1aueB1 GLU 2084 H -0.20 0.49 0.02 -0.55 8.60 8.37 1aueB1 GLU 2084 HA -0.20 0.02 0.55 -0.75 4.29 3.90 1aueB1 GLU 2084 HB2 -0.22 0.07 0.11 -0.04 2.09 2.01 1aueB1 GLU 2084 HB3 -0.42 0.03 0.06 -0.04 1.99 1.62 1aueB1 GLU 2084 HG2 -0.18 0.00 0.04 -0.04 2.34 2.16 1aueB1 GLU 2084 HG3 -0.20 0.02 0.01 -0.04 2.34 2.12 1aueB1 TRP 2085 H -0.17 0.69 -0.07 -0.55 7.97 7.88 1aueB1 TRP 2085 HE1 -0.06 -0.01 -0.04 -0.04 10.20 10.06 1aueB1 TRP 2085 HA -0.03 -0.02 0.45 -0.75 4.62 4.27 1aueB1 TRP 2085 HB2 -0.14 0.07 0.10 -0.04 3.23 3.22 1aueB1 TRP 2085 HB3 -0.04 0.17 0.05 -0.04 3.23 3.37 1aueB1 TRP 2085 HD1 -0.13 0.06 -0.19 -0.04 7.22 6.92 1aueB1 TRP 2085 HE3 0.02 -0.10 0.13 -0.04 7.59 7.60 1aueB1 TRP 2085 HZ2 -0.02 0.01 -0.01 -0.04 7.44 7.38 1aueB1 TRP 2085 HZ3 0.01 -0.02 0.01 -0.04 7.13 7.10 1aueB1 TRP 2085 HH2 -0.00 0.01 -0.00 -0.04 7.19 7.15 1aueB1 CYS 2086 H -0.04 0.37 -0.42 -0.55 8.50 7.86 1aueB1 CYS 2086 HA 0.17 -0.01 0.46 -0.75 4.58 4.45 1aueB1 CYS 2086 HB2 -0.36 0.17 0.17 -0.04 2.97 2.92 1aueB1 CYS 2086 HB3 -1.05 -0.05 0.02 -0.04 2.97 1.85 1aueB1 ARG 2087 H -0.13 0.56 -0.03 -0.55 8.46 8.30 1aueB1 ARG 2087 HA -0.05 0.06 0.62 -0.75 4.34 4.21 1aueB1 ARG 2087 HB2 -0.12 0.02 0.17 -0.04 1.90 1.93 1aueB1 ARG 2087 HB3 -0.08 -0.03 0.09 -0.04 1.80 1.73 1aueB1 ARG 2087 HG2 -0.17 0.07 -0.05 -0.04 1.67 1.49 1aueB1 ARG 2087 HG3 -0.12 -0.04 -0.01 -0.04 1.67 1.47 1aueB1 ARG 2087 HD2 -0.26 0.02 -0.04 -0.04 3.22 2.89 1aueB1 ARG 2087 HD3 -0.19 -0.03 -0.04 -0.04 3.22 2.91 1aueB1 LYS 2088 H -0.09 0.81 0.07 -0.55 8.42 8.65 1aueB1 LYS 2088 HA -0.05 0.04 0.53 -0.75 4.32 4.08 1aueB1 LYS 2088 HB2 -0.08 0.10 0.18 -0.04 1.87 2.03 1aueB1 LYS 2088 HB3 0.03 -0.06 -0.01 -0.04 1.79 1.72 1aueB1 LYS 2088 HG2 -0.14 -0.02 0.05 -0.04 1.46 1.31 1aueB1 LYS 2088 HG3 -0.28 0.04 0.02 -0.04 1.46 1.21 1aueB1 LYS 2088 HD2 -0.82 -0.01 -0.05 -0.04 1.69 0.78 1aueB1 LYS 2088 HD3 -0.29 -0.02 -0.00 -0.04 1.68 1.33 1aueB1 LYS 2088 HE2 -0.16 0.00 -0.00 -0.04 2.99 2.79 1aueB1 LYS 2088 HE3 -0.28 0.00 -0.02 -0.04 2.99 2.65 1aueB1 TYR 2089 H 0.23 0.55 -0.32 -0.55 8.29 8.19 1aueB1 TYR 2089 HA 0.14 -0.06 0.42 -0.75 4.56 4.32 1aueB1 TYR 2089 HB2 0.22 -0.07 0.07 -0.04 3.06 3.23 1aueB1 TYR 2089 HB3 0.24 0.19 0.16 -0.04 2.98 3.53 1aueB1 TYR 2089 HD2 0.34 0.19 -0.15 -0.04 7.15 7.49 1aueB1 TYR 2089 HE2 0.06 0.01 -0.39 -0.04 6.85 6.49 1aueB1 MET 2090 H 0.11 0.39 -0.38 -0.55 8.47 8.04 1aueB1 MET 2090 HA -0.20 -0.00 0.41 -0.75 4.52 3.97 1aueB1 MET 2090 HB2 0.02 0.23 0.17 -0.04 2.15 2.52 1aueB1 MET 2090 HB3 0.04 -0.05 0.04 -0.04 2.03 2.02 1aueB1 MET 2090 HG2 0.48 -0.11 0.06 -0.04 2.63 3.02 1aueB1 MET 2090 HG3 0.22 0.43 0.26 -0.04 2.56 3.43 1aueB1 MET 2090 HE3 0.23 -0.02 0.01 -0.04 2.10 2.28 1aueB1 LYS 2091 H -0.06 0.29 -0.39 -0.55 8.42 7.71 1aueB1 LYS 2091 HA -0.05 0.07 0.60 -0.75 4.32 4.19 1aueB1 LYS 2091 HB2 -0.04 0.02 0.10 -0.04 1.87 1.90 1aueB1 LYS 2091 HB3 -0.04 0.11 0.19 -0.04 1.79 2.02 1aueB1 LYS 2091 HG2 -0.03 0.00 -0.10 -0.04 1.46 1.29 1aueB1 LYS 2091 HG3 -0.03 -0.02 0.04 -0.04 1.46 1.40 1aueB1 LYS 2091 HD2 -0.03 -0.03 -0.01 -0.04 1.69 1.58 1aueB1 LYS 2091 HD3 -0.05 -0.01 -0.00 -0.04 1.68 1.58 1aueB1 LYS 2091 HE2 -0.03 0.12 0.06 -0.04 2.99 3.10 1aueB1 LYS 2091 HE3 -0.02 -0.03 -0.02 -0.04 2.99 2.88 1aueB1 SER 2092 H -0.08 0.44 -0.01 -0.55 8.46 8.27 1aueB1 SER 2092 HA -0.03 0.25 0.92 -0.75 4.49 4.87 1aueB1 SER 2092 HB2 0.02 -0.06 0.11 -0.04 3.95 3.98 1aueB1 SER 2092 HB3 0.01 0.01 0.04 -0.04 3.93 3.95 1aueB1 GLY 2093 H -0.33 0.62 -0.02 -0.55 8.43 8.15 1aueB1 GLY 2093 HA2 -0.37 0.03 0.27 -0.51 4.01 3.43 1aueB1 GLY 2093 HA3 -0.08 0.06 0.40 -0.51 4.01 3.88 1aueB1 ASN 2094 H 0.02 0.07 -0.55 -0.55 8.53 7.53 1aueB1 ASN 2094 HD21 0.07 0.02 -0.05 -0.04 7.03 7.03 1aueB1 ASN 2094 HD22 0.10 0.06 -0.05 -0.04 7.74 7.81 1aueB1 ASN 2094 HA 0.14 0.11 0.55 -0.75 4.76 4.80 1aueB1 ASN 2094 HB2 0.09 0.16 0.01 -0.04 2.88 3.10 1aueB1 ASN 2094 HB3 0.15 -0.05 0.08 -0.04 2.79 2.93 1aueB1 VAL 2095 H 0.19 0.31 0.23 -0.55 8.24 8.42 1aueB1 VAL 2095 HA 0.15 0.09 0.31 -0.75 4.13 3.93 1aueB1 VAL 2095 HB 0.10 -0.04 0.18 -0.04 2.12 2.32 1aueB1 VAL 2095 HG13 0.09 0.00 -0.03 -0.04 0.97 0.99 1aueB1 VAL 2095 HG23 0.10 0.04 0.12 -0.04 0.95 1.18 1aueB1 LYS 2096 H 0.12 0.13 -0.29 -0.55 8.42 7.83 1aueB1 LYS 2096 HA 0.06 -0.04 0.06 -0.75 4.32 3.65 1aueB1 LYS 2096 HB2 0.06 0.05 -0.01 -0.04 1.87 1.93 1aueB1 LYS 2096 HB3 0.01 0.04 0.09 -0.04 1.79 1.89 1aueB1 LYS 2096 HG2 0.06 -0.04 0.05 -0.04 1.46 1.49 1aueB1 LYS 2096 HG3 0.04 0.08 0.01 -0.04 1.46 1.54 1aueB1 LYS 2096 HD2 0.03 0.05 -0.02 -0.04 1.69 1.72 1aueB1 LYS 2096 HD3 0.07 -0.09 -0.13 -0.04 1.68 1.48 1aueB1 LYS 2096 HE2 0.06 -0.03 -0.01 -0.04 2.99 2.97 1aueB1 LYS 2096 HE3 0.04 0.05 -0.01 -0.04 2.99 3.03 1aueB1 ASP 2097 H 0.24 0.68 -0.32 -0.55 8.40 8.45 1aueB1 ASP 2097 HA 0.16 0.09 0.72 -0.75 4.63 4.85 1aueB1 ASP 2097 HB2 0.45 0.08 0.16 -0.04 2.71 3.36 1aueB1 ASP 2097 HB3 0.52 0.13 0.11 -0.04 2.70 3.42 1aueB1 LEU 2098 H 0.18 0.46 0.16 -0.55 8.37 8.62 1aueB1 LEU 2098 HA 0.08 0.02 0.33 -0.75 4.35 4.03 1aueB1 LEU 2098 HB2 -0.33 0.04 0.18 -0.04 1.64 1.49 1aueB1 LEU 2098 HB3 -0.02 0.06 0.15 -0.04 1.64 1.79 1aueB1 LEU 2098 HG -0.25 -0.03 -0.02 -0.04 1.64 1.30 1aueB1 LEU 2098 HD13 0.22 -0.01 0.02 -0.04 0.93 1.12 1aueB1 LEU 2098 HD23 -0.76 0.00 -0.01 -0.04 0.89 0.08 1aueB1 THR 2099 H 0.08 0.27 -0.20 -0.55 8.28 7.87 1aueB1 THR 2099 HA 0.21 0.05 0.40 -0.75 4.39 4.30 1aueB1 THR 2099 HB 0.01 0.09 -0.03 -0.04 4.32 4.36 1aueB1 THR 2099 HG23 0.09 0.01 -0.07 -0.04 1.22 1.21 1aueB1 GLN 2100 H -0.16 0.28 -0.49 -0.55 8.47 7.55 1aueB1 GLN 2100 HE21 -0.21 0.01 0.01 -0.04 6.97 6.74 1aueB1 GLN 2100 HE22 -0.38 -0.04 0.17 -0.04 7.69 7.39 1aueB1 GLN 2100 HA -0.32 0.05 0.51 -0.75 4.36 3.85 1aueB1 GLN 2100 HB2 -0.81 0.14 0.19 -0.04 2.15 1.63 1aueB1 GLN 2100 HB3 -1.59 -0.01 -0.02 -0.04 2.02 0.35 1aueB1 GLN 2100 HG2 -0.50 -0.01 0.03 -0.04 2.40 1.88 1aueB1 GLN 2100 HG3 -1.24 0.01 0.05 -0.04 2.39 1.16 1aueB1 ALA 2101 H -0.08 0.49 -0.10 -0.55 8.40 8.16 1aueB1 ALA 2101 HA -0.19 -0.00 0.51 -0.75 4.34 3.91 1aueB1 ALA 2101 HB3 -0.12 0.03 0.12 -0.04 1.41 1.40 1aueB1 TRP 2102 H 0.11 0.70 -0.05 -0.55 7.97 8.18 1aueB1 TRP 2102 HE1 -0.82 -0.02 -0.07 -0.04 10.20 9.25 1aueB1 TRP 2102 HA 0.19 -0.00 0.31 -0.75 4.62 4.37 1aueB1 TRP 2102 HB2 0.04 0.08 0.11 -0.04 3.23 3.43 1aueB1 TRP 2102 HB3 0.21 -0.01 -0.01 -0.04 3.23 3.38 1aueB1 TRP 2102 HD1 -0.57 0.02 -0.08 -0.04 7.22 6.55 1aueB1 TRP 2102 HE3 0.26 -0.09 0.04 -0.04 7.59 7.75 1aueB1 TRP 2102 HZ2 -0.10 0.01 -0.30 -0.04 7.44 7.01 1aueB1 TRP 2102 HZ3 0.07 0.03 -0.08 -0.04 7.13 7.11 1aueB1 TRP 2102 HH2 -0.01 0.11 0.00 -0.04 7.19 7.25 1aueB1 ASP 2103 H -0.07 0.50 -0.35 -0.55 8.40 7.93 1aueB1 ASP 2103 HA -0.80 0.03 0.55 -0.75 4.63 3.66 1aueB1 ASP 2103 HB2 -0.17 0.16 0.16 -0.04 2.71 2.81 1aueB1 ASP 2103 HB3 -0.15 -0.05 -0.02 -0.04 2.70 2.44 1aueB1 LEU 2104 H -0.18 0.42 -0.16 -0.55 8.37 7.90 1aueB1 LEU 2104 HA 0.02 0.05 0.65 -0.75 4.35 4.31 1aueB1 LEU 2104 HB2 -0.27 0.11 0.26 -0.04 1.64 1.70 1aueB1 LEU 2104 HB3 -0.16 -0.02 0.06 -0.04 1.64 1.47 1aueB1 LEU 2104 HG -0.08 0.04 0.04 -0.04 1.64 1.60 1aueB1 LEU 2104 HD13 0.03 -0.00 -0.06 -0.04 0.93 0.85 1aueB1 LEU 2104 HD23 0.02 -0.01 0.06 -0.04 0.89 0.91 1aueB1 TYR 2105 H -0.18 0.60 0.01 -0.55 8.29 8.17 1aueB1 TYR 2105 HA -0.09 0.00 0.36 -0.75 4.56 4.07 1aueB1 TYR 2105 HB2 -0.37 0.08 0.12 -0.04 3.06 2.85 1aueB1 TYR 2105 HB3 -0.30 -0.02 -0.04 -0.04 2.98 2.58 1aueB1 TYR 2105 HD2 -0.74 -0.04 -0.14 -0.04 7.15 6.19 1aueB1 TYR 2105 HE2 -0.17 0.00 -0.07 -0.04 6.85 6.57 1aueB1 TYR 2106 H 0.08 0.59 -0.09 -0.55 8.29 8.32 1aueB1 TYR 2106 HA 0.32 0.12 0.83 -0.75 4.56 5.07 1aueB1 TYR 2106 HB2 0.17 -0.03 0.07 -0.04 3.06 3.24 1aueB1 TYR 2106 HB3 0.14 -0.00 0.07 -0.04 2.98 3.14 1aueB1 TYR 2106 HD2 0.16 -0.03 -0.12 -0.04 7.15 7.12 1aueB1 TYR 2106 HE2 0.06 -0.04 -0.04 -0.04 6.85 6.79 1aueB1 HIS 2107 H 0.17 0.31 -0.43 -0.55 8.41 7.91 1aueB1 HIS 2107 HA 0.21 0.01 0.45 -0.75 4.63 4.55 1aueB1 HIS 2107 HB2 0.04 0.18 0.23 -0.04 3.26 3.66 1aueB1 HIS 2107 HB3 0.02 0.17 0.26 -0.04 3.20 3.62 1aueB1 HIS 2107 HD2 0.10 -0.04 0.06 -0.04 6.97 7.04 1aueB1 HIS 2107 HE1 0.01 -0.02 0.01 -0.04 7.75 7.70 1aueB1 VAL 2108 H 0.12 0.58 -0.07 -0.55 8.24 8.32 1aueB1 VAL 2108 HA -0.09 0.04 0.44 -0.75 4.13 3.76 1aueB1 VAL 2108 HB -0.03 0.09 0.12 -0.04 2.12 2.25 1aueB1 VAL 2108 HG13 -0.51 -0.01 -0.12 -0.04 0.97 0.29 1aueB1 VAL 2108 HG23 -0.13 0.02 0.02 -0.04 0.95 0.83 1aueB1 PHE 2109 H 0.31 0.50 -0.14 -0.55 8.34 8.45 1aueB1 PHE 2109 HA 0.10 0.00 0.32 -0.75 4.62 4.28 1aueB1 PHE 2109 HB2 0.17 0.02 0.12 -0.04 3.15 3.42 1aueB1 PHE 2109 HB3 0.23 0.02 0.15 -0.04 3.06 3.42 1aueB1 PHE 2109 HD2 0.06 0.01 -0.18 -0.04 7.28 7.13 1aueB1 PHE 2109 HE2 -0.15 0.03 -0.04 -0.04 7.38 7.17 1aueB1 PHE 2109 HZ -0.06 -0.02 -0.04 -0.04 7.32 7.17 1aueB1 ARG 2110 H 0.37 0.61 -0.37 -0.55 8.46 8.51 1aueB1 ARG 2110 HA 0.12 0.05 0.53 -0.75 4.34 4.29 1aueB1 ARG 2110 HB2 0.29 0.16 0.14 -0.04 1.90 2.45 1aueB1 ARG 2110 HB3 0.18 -0.06 -0.02 -0.04 1.80 1.85 1aueB1 ARG 2110 HG2 0.20 -0.04 0.02 -0.04 1.67 1.80 1aueB1 ARG 2110 HG3 0.52 -0.03 -0.11 -0.04 1.67 2.01 1aueB1 ARG 2110 HD2 0.16 -0.05 -0.04 -0.04 3.22 3.25 1aueB1 ARG 2110 HD3 0.22 0.03 -0.06 -0.04 3.22 3.37 1aueB1 ARG 2111 H 0.14 0.43 -0.20 -0.55 8.46 8.28 1aueB1 ARG 2111 HA 0.11 0.03 0.50 -0.75 4.34 4.23 1aueB1 ARG 2111 HB2 0.07 0.15 0.26 -0.04 1.90 2.34 1aueB1 ARG 2111 HB3 0.27 -0.08 0.05 -0.04 1.80 2.00 1aueB1 ARG 2111 HG2 0.16 -0.06 0.06 -0.04 1.67 1.79 1aueB1 ARG 2111 HG3 0.20 0.25 0.11 -0.04 1.67 2.19 1aueB1 ARG 2111 HD2 0.13 -0.04 0.02 -0.04 3.22 3.29 1aueB1 ARG 2111 HD3 0.05 -0.04 0.02 -0.04 3.22 3.20 1aueB1 ILE 2112 H -0.07 0.66 -0.13 -0.55 8.25 8.15 1aueB1 ILE 2112 HA 0.05 0.01 0.30 -0.75 4.18 3.78 1aueB1 ILE 2112 HB 0.15 -0.06 0.16 -0.04 1.89 2.11 1aueB1 ILE 2112 HG12 -0.08 0.30 -0.15 -0.04 1.49 1.52 1aueB1 ILE 2112 HG13 0.10 0.07 0.04 -0.04 1.21 1.37 1aueB1 ILE 2112 HG23 -0.51 -0.01 -0.03 -0.04 0.93 0.33 1aueB1 ILE 2112 HD13 0.22 -0.00 -0.09 -0.04 0.88 0.97 1aueB1 SER 2113 H 0.01 0.42 -0.66 -0.55 8.46 7.69 1aueB1 SER 2113 HA -0.09 0.04 0.48 -0.75 4.49 4.16 1aueB1 SER 2113 HB2 -0.04 0.14 -0.05 -0.04 3.95 3.95 1aueB1 SER 2113 HB3 -0.02 -0.10 0.08 -0.04 3.93 3.86 1aueB1 LYS 2114 H 0.03 0.46 -0.04 -0.55 8.42 8.32 1aueB1 LYS 2114 HA 0.02 0.12 0.55 -0.75 4.32 4.25 1aueB1 LYS 2114 HB2 0.03 0.02 0.14 -0.04 1.87 2.02 1aueB1 LYS 2114 HB3 0.04 0.02 0.30 -0.04 1.79 2.11 1aueB1 LYS 2114 HG2 0.03 -0.02 -0.01 -0.04 1.46 1.42 1aueB1 LYS 2114 HG3 0.02 0.00 0.10 -0.04 1.46 1.54 1aueB1 LYS 2114 HD2 0.03 -0.01 0.05 -0.04 1.69 1.72 1aueB1 LYS 2114 HD3 0.04 0.00 0.09 -0.04 1.68 1.77 1aueB1 LYS 2114 HE2 0.02 -0.00 0.01 -0.04 2.99 2.97 1aueB1 LYS 2114 HE3 0.02 -0.02 0.02 -0.04 2.99 2.97 1aueB1 GLN 2115 H 0.03 0.33 -0.31 -0.55 8.47 7.97 1aueB1 GLN 2115 HE21 0.51 0.00 -0.04 -0.04 6.97 7.40 1aueB1 GLN 2115 HE22 1.03 -0.09 -0.01 -0.04 7.69 8.58 1aueB1 GLN 2115 HA 0.12 0.23 0.55 -0.75 4.36 4.50 1aueB1 GLN 2115 HB2 0.10 -0.00 -0.12 -0.04 2.15 2.09 1aueB1 GLN 2115 HB3 0.06 0.04 -0.11 -0.04 2.02 1.97 1aueB1 GLN 2115 HG2 0.30 -0.03 -0.04 -0.04 2.40 2.59 1aueB1 GLN 2115 HG3 0.21 -0.02 -0.01 -0.04 2.39 2.52