============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 38 rings ring int. center anis. iso. TYR 3 0.840 -23.902 -16.136 10.462 -99.200 -91.000 TRP 8 1.040 -24.513 -12.412 19.042 -99.200 -91.000 TRP6 8 1.020 -24.200 -10.403 20.250 -99.200 -91.000 PHE 26 1.000 -15.639 -9.517 3.672 -99.200 -91.000 TYR 30 0.840 -24.721 2.648 2.982 -99.200 -91.000 PHE 63 1.000 -20.319 -8.237 6.288 -99.200 -91.000 PHE 73 1.000 -13.408 -9.902 21.188 -99.200 -91.000 HIS 76 0.900 -17.641 2.615 28.156 -99.200 -91.000 HIS 77 0.900 -12.511 1.813 28.384 -99.200 -91.000 TYR 106 0.840 -9.844 13.512 18.273 -99.200 -91.000 TYR 140 0.840 -13.363 -7.851 27.237 -99.200 -91.000 PHE 146 1.000 -9.919 -13.379 20.305 -99.200 -91.000 HIS 148 0.900 -5.721 -5.024 17.490 -99.200 -91.000 PHE 162 1.000 -14.177 15.186 21.843 -99.200 -91.000 PHE 169 1.000 -10.615 -7.116 16.442 -99.200 -91.000 TYR 176 0.840 -5.076 6.315 7.979 -99.200 -91.000 TYR 180 0.840 -1.343 -2.060 7.292 -99.200 -91.000 TYR 181 0.840 8.681 -3.703 3.002 -99.200 -91.000 TRP 188 1.040 1.877 1.748 14.375 -99.200 -91.000 TRP6 188 1.020 2.119 2.724 12.233 -99.200 -91.000 PHE 199 1.000 2.665 -10.111 14.317 -99.200 -91.000 TYR 202 0.840 4.951 -11.544 26.751 -99.200 -91.000 TRP 206 1.040 7.540 -2.215 19.348 -99.200 -91.000 TRP6 206 1.020 9.796 -2.111 20.048 -99.200 -91.000 PHE 208 1.000 -0.835 1.609 25.568 -99.200 -91.000 TRP 213 1.040 6.970 8.724 18.548 -99.200 -91.000 TRP6 213 1.020 6.437 9.188 16.290 -99.200 -91.000 TYR 223 0.840 10.718 3.529 14.125 -99.200 -91.000 PHE 234 1.000 16.440 3.426 14.490 -99.200 -91.000 PHE 252 1.000 11.081 8.875 25.004 -99.200 -91.000 TRP 259 1.040 8.349 1.825 21.893 -99.200 -91.000 TRP6 259 1.020 8.601 4.167 21.692 -99.200 -91.000 TYR 261 0.840 16.127 -6.437 20.612 -99.200 -91.000 PHE 269 1.000 -1.754 -4.027 25.969 -99.200 -91.000 PHE 284 1.000 -9.985 3.173 33.262 -99.200 -91.000 PHE 289 1.000 -10.332 -7.125 31.899 -99.200 -91.000 TYR 290 0.840 -6.481 -1.965 36.731 -99.200 -91.000 TYR 291 0.840 -10.444 0.755 38.977 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3i81A1 ASP 955 HA 0.03 -0.17 0.18 -0.75 4.63 3.92 3i81A1 VAL 956 H 0.04 -0.03 0.01 -0.55 8.24 7.71 3i81A1 TYR 957 H 0.13 0.13 0.10 -0.55 8.29 8.10 3i81A1 TYR 957 HA -0.00 0.22 0.86 -0.75 4.56 4.89 3i81A1 TYR 957 HB2 -0.01 0.03 -0.06 -0.04 3.06 2.98 3i81A1 TYR 957 HB3 0.00 -0.05 0.07 -0.04 2.98 2.96 3i81A1 TYR 957 HD2 -0.01 0.00 -0.18 -0.04 7.15 6.92 3i81A1 TYR 957 HE2 -0.01 -0.03 -0.14 -0.04 6.85 6.62 3i81A1 VAL 958 H -0.39 0.22 0.05 -0.55 8.24 7.56 3i81A1 VAL 958 HA -0.16 0.15 0.73 -0.75 4.13 4.10 3i81A1 PRO 959 HA -0.09 -0.01 0.48 -0.51 4.44 4.31 3i81A1 PRO 959 HB2 0.01 0.05 0.03 -0.04 2.28 2.33 3i81A1 PRO 959 HB3 0.08 -0.03 0.08 -0.04 2.02 2.11 3i81A1 PRO 959 HG2 0.02 0.02 0.07 -0.04 2.03 2.10 3i81A1 PRO 959 HG3 0.07 0.03 0.02 -0.04 2.03 2.12 3i81A1 PRO 959 HD2 -0.05 0.08 0.20 -0.04 3.68 3.86 3i81A1 PRO 959 HD3 -0.06 0.24 0.31 -0.04 3.65 4.10 3i81A1 ASP 960 H 0.07 0.03 0.16 -0.55 8.40 8.11 3i81A1 ASP 960 HA -0.00 0.24 0.79 -0.75 4.63 4.91 3i81A1 ASP 960 HB2 0.07 -0.13 0.22 -0.04 2.71 2.84 3i81A1 ASP 960 HB3 0.01 0.14 -0.03 -0.04 2.70 2.79 3i81A1 GLU 961 H -0.02 0.19 0.15 -0.55 8.60 8.37 3i81A1 GLU 961 HA -0.08 0.13 0.49 -0.75 4.29 4.08 3i81A1 GLU 961 HB2 -0.23 0.06 0.14 -0.04 2.09 2.02 3i81A1 GLU 961 HB3 -0.13 -0.02 0.13 -0.04 1.99 1.93 3i81A1 GLU 961 HG2 -0.74 0.04 -0.13 -0.04 2.34 1.47 3i81A1 GLU 961 HG3 -0.43 0.04 -0.01 -0.04 2.34 1.90 3i81A1 TRP 962 H 0.19 -0.04 -0.31 -0.55 7.97 7.25 3i81A1 TRP 962 HA 0.01 0.23 0.48 -0.75 4.62 4.58 3i81A1 TRP 962 HB2 0.04 -0.07 -0.04 -0.04 3.23 3.12 3i81A1 TRP 962 HB3 0.02 -0.03 -0.06 -0.04 3.23 3.12 3i81A1 TRP 962 HD1 0.00 -0.08 -0.00 -0.04 7.22 7.10 3i81A1 TRP 962 HE1 -0.02 0.03 -0.02 -0.04 10.20 10.15 3i81A1 TRP 962 HE3 -0.00 0.01 -0.26 -0.04 7.59 7.30 3i81A1 TRP 962 HZ2 -0.01 0.15 0.05 -0.04 7.44 7.59 3i81A1 TRP 962 HZ3 -0.01 0.12 0.00 -0.04 7.13 7.20 3i81A1 TRP 962 HH2 -0.00 0.02 0.04 -0.04 7.19 7.21 3i81A1 GLU 963 H 0.13 0.24 -0.32 -0.55 8.60 8.11 3i81A1 GLU 963 HA 0.14 0.18 0.58 -0.75 4.29 4.44 3i81A1 GLU 963 HB2 0.11 -0.10 0.14 -0.04 2.09 2.20 3i81A1 GLU 963 HB3 0.06 0.05 0.09 -0.04 1.99 2.15 3i81A1 GLU 963 HG2 0.07 -0.04 -0.00 -0.04 2.34 2.32 3i81A1 GLU 963 HG3 0.06 0.05 -0.12 -0.04 2.34 2.29 3i81A1 VAL 964 H 0.08 0.55 0.36 -0.55 8.24 8.68 3i81A1 VAL 964 HA 0.04 0.14 0.82 -0.75 4.13 4.37 3i81A1 VAL 964 HB 0.06 -0.11 -0.03 -0.04 2.12 2.00 3i81A1 VAL 964 HG13 0.03 0.04 -0.13 -0.04 0.97 0.87 3i81A1 VAL 964 HG23 0.08 0.07 -0.09 -0.04 0.95 0.97 3i81A1 ALA 965 H 0.02 0.16 0.10 -0.55 8.40 8.14 3i81A1 ALA 965 HA 0.02 0.04 0.46 -0.75 4.34 4.11 3i81A1 ALA 965 HB3 0.01 0.01 0.10 -0.04 1.41 1.48 3i81A1 ARG 966 H 0.02 0.14 0.18 -0.55 8.46 8.24 3i81A1 ARG 966 HA 0.01 0.13 0.39 -0.75 4.34 4.13 3i81A1 ARG 966 HB2 0.01 0.07 0.13 -0.04 1.90 2.07 3i81A1 ARG 966 HB3 0.01 -0.07 0.09 -0.04 1.80 1.79 3i81A1 ARG 966 HG2 -0.00 0.01 -0.11 -0.04 1.67 1.52 3i81A1 ARG 966 HG3 0.00 0.03 0.02 -0.04 1.67 1.68 3i81A1 ARG 966 HD2 -0.00 -0.07 -0.03 -0.04 3.22 3.08 3i81A1 ARG 966 HD3 -0.01 0.03 -0.06 -0.04 3.22 3.15 3i81A1 GLU 967 H 0.01 0.02 -0.12 -0.55 8.60 7.96 3i81A1 GLU 967 HA -0.00 0.12 0.35 -0.75 4.29 4.00 3i81A1 LYS 968 H 0.01 0.19 -0.50 -0.55 8.42 7.57 3i81A1 LYS 968 HA 0.00 0.05 0.46 -0.75 4.32 4.08 3i81A1 LYS 968 HB2 0.01 0.23 0.02 -0.04 1.87 2.09 3i81A1 LYS 968 HB3 0.01 0.03 0.13 -0.04 1.79 1.93 3i81A1 LYS 968 HG2 0.01 -0.02 -0.02 -0.04 1.46 1.38 3i81A1 LYS 968 HG3 0.01 -0.15 -0.06 -0.04 1.46 1.22 3i81A1 LYS 968 HD2 0.01 -0.19 0.07 -0.04 1.69 1.54 3i81A1 LYS 968 HD3 0.01 0.27 0.04 -0.04 1.68 1.96 3i81A1 LYS 968 HE2 0.00 -0.08 -0.02 -0.04 2.99 2.85 3i81A1 LYS 968 HE3 0.00 -0.02 0.02 -0.04 2.99 2.96 3i81A1 ILE 969 H 0.01 0.45 -0.31 -0.55 8.25 7.85 3i81A1 ILE 969 HA 0.01 0.15 0.87 -0.75 4.18 4.46 3i81A1 ILE 969 HB 0.01 0.10 0.04 -0.04 1.89 1.99 3i81A1 ILE 969 HG12 0.02 0.12 -0.14 -0.04 1.49 1.45 3i81A1 ILE 969 HG13 0.03 -0.05 -0.19 -0.04 1.21 0.95 3i81A1 ILE 969 HG23 0.01 -0.03 -0.26 -0.04 0.93 0.61 3i81A1 ILE 969 HD13 0.03 -0.01 -0.31 -0.04 0.88 0.55 3i81A1 THR 970 H -0.00 0.54 0.22 -0.55 8.28 8.49 3i81A1 THR 970 HA -0.03 0.11 0.77 -0.75 4.39 4.49 3i81A1 THR 970 HB -0.01 -0.10 0.14 -0.04 4.32 4.32 3i81A1 THR 970 HG23 -0.02 -0.01 -0.09 -0.04 1.22 1.07 3i81A1 MET 971 H -0.07 0.19 0.07 -0.55 8.47 8.11 3i81A1 MET 971 HA -0.03 0.11 0.63 -0.75 4.52 4.47 3i81A1 MET 971 HB2 -0.21 -0.01 0.08 -0.04 2.15 1.96 3i81A1 MET 971 HB3 -0.40 0.04 -0.09 -0.04 2.03 1.54 3i81A1 MET 971 HG2 -0.02 0.01 -0.17 -0.04 2.63 2.41 3i81A1 MET 971 HG3 -0.06 -0.02 -0.20 -0.04 2.56 2.24 3i81A1 MET 971 HE3 -0.09 0.00 -0.08 -0.04 2.10 1.89 3i81A1 SER 972 H 0.02 0.67 0.28 -0.55 8.46 8.88 3i81A1 SER 972 HA -0.02 0.16 0.90 -0.75 4.49 4.78 3i81A1 SER 972 HB2 -0.00 -0.00 -0.09 -0.04 3.95 3.82 3i81A1 SER 972 HB3 0.02 0.01 0.12 -0.04 3.93 4.04 3i81A1 ARG 973 H 0.05 0.08 0.13 -0.55 8.46 8.17 3i81A1 ARG 973 HA 0.08 0.09 0.60 -0.75 4.34 4.37 3i81A1 ARG 973 HB2 0.04 -0.04 0.09 -0.04 1.90 1.95 3i81A1 ARG 973 HB3 0.04 0.14 0.07 -0.04 1.80 2.00 3i81A1 ARG 973 HG2 0.03 0.02 0.04 -0.04 1.67 1.72 3i81A1 ARG 973 HG3 0.03 -0.06 0.02 -0.04 1.67 1.61 3i81A1 ARG 973 HD2 0.02 0.05 0.02 -0.04 3.22 3.27 3i81A1 ARG 973 HD3 0.02 -0.00 0.01 -0.04 3.22 3.20 3i81A1 GLU 974 H 0.08 0.11 0.20 -0.55 8.60 8.44 3i81A1 GLU 974 HA -0.05 0.09 0.61 -0.75 4.29 4.19 3i81A1 GLU 974 HB2 0.01 -0.01 0.13 -0.04 2.09 2.18 3i81A1 GLU 974 HB3 -0.08 -0.00 -0.07 -0.04 1.99 1.80 3i81A1 GLU 974 HG2 -0.31 0.01 -0.01 -0.04 2.34 2.00 3i81A1 GLU 974 HG3 0.13 0.03 0.04 -0.04 2.34 2.49 3i81A1 LEU 975 H -0.12 0.63 0.44 -0.55 8.37 8.78 3i81A1 LEU 975 HA -0.02 0.16 0.84 -0.75 4.35 4.59 3i81A1 LEU 975 HB2 -0.04 0.06 -0.07 -0.04 1.64 1.55 3i81A1 LEU 975 HB3 -0.02 -0.00 -0.06 -0.04 1.64 1.52 3i81A1 LEU 975 HG 0.01 -0.05 -0.28 -0.04 1.64 1.28 3i81A1 LEU 975 HD13 0.01 -0.00 -0.23 -0.04 0.93 0.67 3i81A1 LEU 975 HD23 -0.00 0.01 -0.04 -0.04 0.89 0.82 3i81A1 GLY 976 H -0.12 0.28 0.32 -0.55 8.43 8.37 3i81A1 GLY 976 HA2 -0.07 -0.00 0.35 -0.51 4.01 3.78 3i81A1 GLY 976 HA3 -0.05 0.19 0.52 -0.51 4.01 4.16 3i81A1 GLN 977 H -0.06 0.13 0.16 -0.55 8.47 8.16 3i81A1 GLN 977 HA -0.08 -0.08 0.54 -0.75 4.36 3.99 3i81A1 GLN 977 HB2 -0.06 -0.05 0.10 -0.04 2.15 2.10 3i81A1 GLN 977 HB3 -0.05 -0.01 0.14 -0.04 2.02 2.06 3i81A1 GLN 977 HG2 -0.05 -0.03 -0.04 -0.04 2.40 2.24 3i81A1 GLN 977 HG3 -0.05 0.33 -0.19 -0.04 2.39 2.44 3i81A1 GLN 977 HE21 -0.04 -0.17 -0.17 -0.04 6.97 6.55 3i81A1 GLN 977 HE22 -0.04 0.38 -0.15 -0.04 7.69 7.83 3i81A1 GLY 978 H -0.04 0.33 0.18 -0.55 8.43 8.35 3i81A1 GLY 978 HA2 0.01 0.22 0.70 -0.51 4.01 4.43 3i81A1 GLY 978 HA3 0.04 0.01 0.40 -0.51 4.01 3.95 3i81A1 SER 979 H 0.07 0.16 0.15 -0.55 8.46 8.30 3i81A1 SER 979 HA -0.11 0.13 0.49 -0.75 4.49 4.25 3i81A1 PHE 980 H 0.24 0.06 0.01 -0.55 8.34 8.11 3i81A1 PHE 980 HA -0.03 0.18 0.82 -0.75 4.62 4.83 3i81A1 PHE 980 HB2 -0.04 0.07 0.03 -0.04 3.15 3.17 3i81A1 PHE 980 HB3 -0.20 -0.06 0.10 -0.04 3.06 2.85 3i81A1 PHE 980 HD2 0.14 -0.05 -0.00 -0.04 7.28 7.33 3i81A1 PHE 980 HE2 0.07 -0.00 -0.03 -0.04 7.38 7.37 3i81A1 PHE 980 HZ 0.05 0.02 -0.17 -0.04 7.32 7.18 3i81A1 GLY 981 H 0.04 0.11 -0.11 -0.55 8.43 7.92 3i81A1 GLY 981 HA2 -0.03 0.01 0.25 -0.51 4.01 3.73 3i81A1 GLY 981 HA3 -0.05 0.07 0.30 -0.51 4.01 3.82 3i81A1 MET 982 H -0.05 0.08 0.05 -0.55 8.47 8.01 3i81A1 MET 982 HA -0.15 0.01 0.50 -0.75 4.52 4.12 3i81A1 MET 982 HB2 -0.12 -0.03 0.08 -0.04 2.15 2.04 3i81A1 MET 982 HB3 -0.17 0.01 0.03 -0.04 2.03 1.86 3i81A1 MET 982 HG2 -0.40 0.00 -0.06 -0.04 2.63 2.13 3i81A1 MET 982 HG3 -1.22 0.06 -0.27 -0.04 2.56 1.09 3i81A1 MET 982 HE3 -0.10 -0.01 -0.04 -0.04 2.10 1.91 3i81A1 VAL 983 H -0.21 0.50 0.36 -0.55 8.24 8.34 3i81A1 VAL 983 HA -0.04 0.28 1.06 -0.75 4.13 4.68 3i81A1 VAL 983 HB -0.06 0.06 0.17 -0.04 2.12 2.25 3i81A1 VAL 983 HG13 0.01 -0.00 -0.23 -0.04 0.97 0.71 3i81A1 VAL 983 HG23 0.02 -0.02 -0.01 -0.04 0.95 0.90 3i81A1 TYR 984 H 0.14 0.76 0.33 -0.55 8.29 8.96 3i81A1 TYR 984 HA 0.00 0.06 1.03 -0.75 4.56 4.90 3i81A1 TYR 984 HB2 0.00 -0.02 -0.03 -0.04 3.06 2.97 3i81A1 TYR 984 HB3 0.00 0.13 -0.07 -0.04 2.98 3.00 3i81A1 TYR 984 HD2 -0.00 0.10 -0.26 -0.04 7.15 6.95 3i81A1 TYR 984 HE2 -0.01 -0.01 -0.11 -0.04 6.85 6.67 3i81A1 GLU 985 H 0.13 0.83 0.31 -0.55 8.60 9.32 3i81A1 GLU 985 HA 0.05 0.22 0.99 -0.75 4.29 4.80 3i81A1 GLU 985 HB2 0.02 0.02 0.15 -0.04 2.09 2.24 3i81A1 GLU 985 HB3 0.03 -0.02 0.01 -0.04 1.99 1.97 3i81A1 GLU 985 HG2 0.05 0.11 0.00 -0.04 2.34 2.47 3i81A1 GLU 985 HG3 0.04 -0.12 -0.11 -0.04 2.34 2.11 3i81A1 GLY 986 H 0.03 0.55 0.36 -0.55 8.43 8.83 3i81A1 GLY 986 HA2 0.02 -0.04 0.37 -0.51 4.01 3.84 3i81A1 GLY 986 HA3 0.02 0.29 0.64 -0.51 4.01 4.45 3i81A1 VAL 987 H 0.01 0.52 0.31 -0.55 8.24 8.53 3i81A1 VAL 987 HA 0.01 0.27 0.99 -0.75 4.13 4.65 3i81A1 VAL 987 HB 0.00 0.00 -0.01 -0.04 2.12 2.08 3i81A1 VAL 987 HG13 0.00 -0.03 -0.24 -0.04 0.97 0.67 3i81A1 VAL 987 HG23 0.00 0.00 -0.04 -0.04 0.95 0.88 3i81A1 ALA 988 H 0.01 0.37 0.30 -0.55 8.40 8.53 3i81A1 ALA 988 HA 0.01 0.43 0.97 -0.75 4.34 5.00 3i81A1 ALA 988 HB3 0.02 -0.01 -0.14 -0.04 1.41 1.24 3i81A1 LYS 989 H 0.01 0.51 0.22 -0.55 8.42 8.61 3i81A1 LYS 989 HA 0.01 0.18 0.78 -0.75 4.32 4.53 3i81A1 LYS 989 HB2 0.00 0.08 0.11 -0.04 1.87 2.02 3i81A1 LYS 989 HB3 0.01 -0.09 0.16 -0.04 1.79 1.83 3i81A1 LYS 989 HG2 0.00 -0.01 -0.14 -0.04 1.46 1.27 3i81A1 LYS 989 HG3 0.00 0.01 0.15 -0.04 1.46 1.58 3i81A1 LYS 989 HD2 0.00 0.02 0.00 -0.04 1.69 1.67 3i81A1 LYS 989 HD3 0.00 -0.05 -0.04 -0.04 1.68 1.55 3i81A1 LYS 989 HE2 -0.00 -0.00 -0.05 -0.04 2.99 2.89 3i81A1 LYS 989 HE3 -0.00 -0.01 -0.00 -0.04 2.99 2.93 3i81A1 GLY 990 H 0.01 0.54 0.04 -0.55 8.43 8.46 3i81A1 GLY 990 HA2 0.00 0.07 0.16 -0.51 4.01 3.73 3i81A1 GLY 990 HA3 0.00 0.01 0.32 -0.51 4.01 3.84 3i81A1 VAL 991 H 0.02 0.02 -0.37 -0.55 8.24 7.36 3i81A1 VAL 991 HA 0.04 0.29 0.74 -0.75 4.13 4.44 3i81A1 VAL 991 HB 0.07 0.05 -0.14 -0.04 2.12 2.06 3i81A1 VAL 991 HG13 0.05 0.02 -0.31 -0.04 0.97 0.69 3i81A1 VAL 991 HG23 0.03 -0.01 -0.27 -0.04 0.95 0.66 3i81A1 VAL 992 H 0.02 0.05 -0.19 -0.55 8.24 7.58 3i81A1 VAL 992 HA 0.03 0.19 0.70 -0.75 4.13 4.30 3i81A1 VAL 992 HB 0.01 -0.06 0.12 -0.04 2.12 2.15 3i81A1 VAL 992 HG13 0.02 -0.00 -0.02 -0.04 0.97 0.92 3i81A1 VAL 992 HG23 0.03 0.01 -0.13 -0.04 0.95 0.82 3i81A1 LYS 993 H -0.00 0.30 -0.17 -0.55 8.42 7.99 3i81A1 LYS 993 HA -0.02 0.11 0.24 -0.75 4.32 3.89 3i81A1 LYS 993 HB2 -0.00 0.02 0.05 -0.04 1.87 1.90 3i81A1 LYS 993 HB3 -0.01 0.01 0.13 -0.04 1.79 1.88 3i81A1 LYS 993 HG2 -0.00 -0.04 -0.18 -0.04 1.46 1.20 3i81A1 LYS 993 HG3 -0.00 0.01 -0.05 -0.04 1.46 1.37 3i81A1 LYS 993 HD2 -0.02 -0.00 0.00 -0.04 1.69 1.63 3i81A1 LYS 993 HD3 -0.03 0.04 0.03 -0.04 1.68 1.69 3i81A1 LYS 993 HE2 -0.00 0.01 -0.00 -0.04 2.99 2.95 3i81A1 LYS 993 HE3 -0.01 -0.01 -0.01 -0.04 2.99 2.92 3i81A1 ASP 994 H -0.01 0.11 0.15 -0.55 8.40 8.11 3i81A1 ASP 994 HA -0.01 0.22 0.75 -0.75 4.63 4.84 3i81A1 ASP 994 HB2 -0.01 0.01 0.15 -0.04 2.71 2.82 3i81A1 ASP 994 HB3 -0.01 0.02 -0.02 -0.04 2.70 2.64 3i81A1 GLU 995 H 0.00 0.46 -0.14 -0.55 8.60 8.38 3i81A1 GLU 995 HA 0.00 0.09 0.48 -0.75 4.29 4.11 3i81A1 GLU 995 HB2 0.01 0.03 0.13 -0.04 2.09 2.21 3i81A1 GLU 995 HB3 0.00 -0.02 -0.06 -0.04 1.99 1.87 3i81A1 GLU 995 HG2 0.00 -0.01 0.06 -0.04 2.34 2.35 3i81A1 GLU 995 HG3 0.00 0.06 0.08 -0.04 2.34 2.45 3i81A1 PRO 996 HA 0.00 0.04 0.54 -0.51 4.44 4.51 3i81A1 PRO 996 HB2 0.00 0.02 0.01 -0.04 2.28 2.27 3i81A1 PRO 996 HB3 0.00 0.04 0.13 -0.04 2.02 2.14 3i81A1 PRO 996 HG2 0.00 0.01 0.09 -0.04 2.03 2.09 3i81A1 PRO 996 HG3 0.00 0.03 0.10 -0.04 2.03 2.12 3i81A1 PRO 996 HD2 0.00 0.04 0.26 -0.04 3.68 3.94 3i81A1 PRO 996 HD3 -0.00 0.26 0.30 -0.04 3.65 4.16 3i81A1 GLU 997 H 0.00 0.10 -0.24 -0.55 8.60 7.92 3i81A1 GLU 997 HA 0.00 0.21 0.70 -0.75 4.29 4.45 3i81A1 GLU 997 HB2 0.00 0.02 -0.24 -0.04 2.09 1.83 3i81A1 GLU 997 HB3 0.00 -0.04 0.08 -0.04 1.99 1.99 3i81A1 GLU 997 HG2 0.00 -0.04 -0.21 -0.04 2.34 2.05 3i81A1 GLU 997 HG3 0.00 0.05 -0.05 -0.04 2.34 2.31 3i81A1 THR 998 H 0.01 0.52 0.21 -0.55 8.28 8.47 3i81A1 THR 998 HA 0.01 0.12 0.92 -0.75 4.39 4.68 3i81A1 THR 998 HB 0.01 -0.01 0.01 -0.04 4.32 4.30 3i81A1 THR 998 HG23 0.01 0.04 -0.06 -0.04 1.22 1.17 3i81A1 ARG 999 H 0.00 0.12 0.15 -0.55 8.46 8.17 3i81A1 ARG 999 HA 0.01 0.27 0.71 -0.75 4.34 4.57 3i81A1 ARG 999 HB2 -0.00 -0.06 0.22 -0.04 1.90 2.02 3i81A1 ARG 999 HB3 -0.00 0.01 0.10 -0.04 1.80 1.86 3i81A1 ARG 999 HG2 0.00 0.07 0.05 -0.04 1.67 1.75 3i81A1 ARG 999 HG3 0.00 -0.02 0.05 -0.04 1.67 1.66 3i81A1 ARG 999 HD2 -0.00 0.00 0.01 -0.04 3.22 3.20 3i81A1 ARG 999 HD3 -0.01 -0.04 0.04 -0.04 3.22 3.18 3i81A1 VAL 1000 H 0.01 0.61 0.31 -0.55 8.24 8.62 3i81A1 VAL 1000 HA 0.01 0.10 0.89 -0.75 4.13 4.38 3i81A1 VAL 1000 HB 0.02 0.12 -0.01 -0.04 2.12 2.21 3i81A1 VAL 1000 HG13 0.02 0.02 -0.34 -0.04 0.97 0.62 3i81A1 VAL 1000 HG23 0.02 -0.02 -0.42 -0.04 0.95 0.49 3i81A1 ALA 1001 H 0.01 0.70 0.12 -0.55 8.40 8.68 3i81A1 ALA 1001 HA 0.03 0.17 0.84 -0.75 4.34 4.63 3i81A1 ALA 1001 HB3 0.00 -0.02 -0.09 -0.04 1.41 1.26 3i81A1 ILE 1002 H 0.08 1.08 0.30 -0.55 8.25 9.15 3i81A1 ILE 1002 HA 0.07 0.19 0.95 -0.75 4.18 4.63 3i81A1 ILE 1002 HB 0.13 -0.05 -0.03 -0.04 1.89 1.90 3i81A1 ILE 1002 HG12 0.04 0.01 -0.28 -0.04 1.49 1.22 3i81A1 ILE 1002 HG13 0.05 -0.06 -0.71 -0.04 1.21 0.45 3i81A1 ILE 1002 HG23 0.08 -0.00 -0.28 -0.04 0.93 0.68 3i81A1 ILE 1002 HD13 0.04 -0.01 -0.43 -0.04 0.88 0.44 3i81A1 LYS 1003 H 0.11 0.64 0.26 -0.55 8.42 8.87 3i81A1 LYS 1003 HA 0.11 0.05 0.71 -0.75 4.32 4.43 3i81A1 LYS 1003 HB2 0.27 0.00 0.15 -0.04 1.87 2.26 3i81A1 LYS 1003 HB3 0.38 0.01 -0.01 -0.04 1.79 2.13 3i81A1 LYS 1003 HG2 0.08 -0.03 -0.07 -0.04 1.46 1.40 3i81A1 LYS 1003 HG3 0.05 0.05 -0.05 -0.04 1.46 1.48 3i81A1 LYS 1003 HD2 0.17 -0.04 -0.04 -0.04 1.69 1.74 3i81A1 LYS 1003 HD3 0.03 -0.01 -0.07 -0.04 1.68 1.59 3i81A1 LYS 1003 HE2 -0.07 0.01 -0.08 -0.04 2.99 2.81 3i81A1 LYS 1003 HE3 -0.09 -0.01 -0.05 -0.04 2.99 2.80 3i81A1 THR 1004 H 0.04 0.32 0.09 -0.55 8.28 8.18 3i81A1 THR 1004 HA -0.08 0.42 0.94 -0.75 4.39 4.91 3i81A1 THR 1004 HB 0.01 -0.02 0.03 -0.04 4.32 4.30 3i81A1 THR 1004 HG23 0.21 0.02 -0.22 -0.04 1.22 1.19 3i81A1 VAL 1005 H -0.21 0.30 0.15 -0.55 8.24 7.94 3i81A1 VAL 1005 HA -0.27 0.21 0.62 -0.75 4.13 3.94 3i81A1 VAL 1005 HB -0.22 -0.09 0.13 -0.04 2.12 1.90 3i81A1 VAL 1005 HG13 -0.10 0.04 -0.07 -0.04 0.97 0.81 3i81A1 VAL 1005 HG23 -0.91 0.02 -0.15 -0.04 0.95 -0.12 3i81A1 ASN 1006 H -0.05 0.51 0.29 -0.55 8.53 8.73 3i81A1 ASN 1006 HA -0.02 0.01 0.46 -0.75 4.76 4.46 3i81A1 ASN 1006 HB2 -0.01 -0.07 0.13 -0.04 2.88 2.89 3i81A1 ASN 1006 HB3 -0.02 0.03 0.18 -0.04 2.79 2.94 3i81A1 ASN 1006 HD21 0.00 -0.05 0.06 -0.04 7.03 7.01 3i81A1 ASN 1006 HD22 -0.01 0.41 0.18 -0.04 7.74 8.27 3i81A1 GLU 1007 H -0.01 0.12 0.20 -0.55 8.60 8.37 3i81A1 GLU 1007 HA -0.02 0.13 0.44 -0.75 4.29 4.10 3i81A1 ALA 1008 H -0.01 -0.00 -0.21 -0.55 8.40 7.63 3i81A1 ALA 1008 HA -0.00 0.15 0.49 -0.75 4.34 4.23 3i81A1 ALA 1008 HB3 -0.00 -0.01 0.05 -0.04 1.41 1.41 3i81A1 ALA 1009 H -0.01 0.36 -0.42 -0.55 8.40 7.78 3i81A1 ALA 1009 HA 0.01 0.00 0.48 -0.75 4.34 4.08 3i81A1 ALA 1009 HB3 0.01 0.01 0.06 -0.04 1.41 1.45 3i81A1 SER 1010 H 0.02 0.05 0.19 -0.55 8.46 8.17 3i81A1 SER 1010 HA 0.01 0.23 0.59 -0.75 4.49 4.56 3i81A1 SER 1010 HB2 0.02 -0.06 0.19 -0.04 3.95 4.06 3i81A1 SER 1010 HB3 0.02 0.15 0.15 -0.04 3.93 4.20 3i81A1 MET 1011 H 0.01 0.21 0.19 -0.55 8.47 8.33 3i81A1 MET 1011 HA 0.01 0.14 0.45 -0.75 4.52 4.36 3i81A1 MET 1011 HB2 0.01 0.07 0.16 -0.04 2.15 2.35 3i81A1 MET 1011 HB3 0.02 -0.01 0.13 -0.04 2.03 2.12 3i81A1 MET 1011 HG2 0.02 0.05 0.04 -0.04 2.63 2.70 3i81A1 MET 1011 HG3 0.02 -0.01 -0.05 -0.04 2.56 2.48 3i81A1 MET 1011 HE3 0.01 0.02 0.02 -0.04 2.10 2.11 3i81A1 ARG 1012 H 0.03 0.09 -0.11 -0.55 8.46 7.91 3i81A1 ARG 1012 HA 0.03 0.11 0.42 -0.75 4.34 4.15 3i81A1 ARG 1012 HB2 0.03 0.01 0.11 -0.04 1.90 2.00 3i81A1 ARG 1012 HB3 0.04 -0.01 0.04 -0.04 1.80 1.83 3i81A1 GLU 1013 H 0.05 0.07 -0.28 -0.55 8.60 7.90 3i81A1 GLU 1013 HA 0.19 0.09 0.42 -0.75 4.29 4.24 3i81A1 GLU 1013 HB2 0.07 0.10 0.13 -0.04 2.09 2.35 3i81A1 GLU 1013 HB3 0.20 0.07 0.01 -0.04 1.99 2.23 3i81A1 GLU 1013 HG2 0.14 0.08 0.05 -0.04 2.34 2.56 3i81A1 GLU 1013 HG3 0.08 -0.08 0.03 -0.04 2.34 2.33 3i81A1 ARG 1014 H 0.02 0.35 -0.19 -0.55 8.46 8.09 3i81A1 ARG 1014 HA -0.08 0.06 0.42 -0.75 4.34 3.98 3i81A1 ARG 1014 HB2 -0.00 0.06 0.14 -0.04 1.90 2.06 3i81A1 ARG 1014 HB3 -0.02 0.02 0.01 -0.04 1.80 1.77 3i81A1 ARG 1014 HG2 -0.07 -0.03 -0.02 -0.04 1.67 1.51 3i81A1 ARG 1014 HG3 -0.01 0.16 -0.09 -0.04 1.67 1.68 3i81A1 ARG 1014 HD2 -0.01 -0.06 -0.05 -0.04 3.22 3.06 3i81A1 ARG 1014 HD3 -0.02 -0.00 -0.03 -0.04 3.22 3.13 3i81A1 ILE 1015 H 0.01 0.48 -0.12 -0.55 8.25 8.07 3i81A1 ILE 1015 HA -0.01 0.02 0.39 -0.75 4.18 3.83 3i81A1 ILE 1015 HB 0.03 0.11 0.19 -0.04 1.89 2.17 3i81A1 ILE 1015 HG12 0.08 -0.09 0.02 -0.04 1.49 1.46 3i81A1 ILE 1015 HG13 0.04 0.02 0.04 -0.04 1.21 1.27 3i81A1 ILE 1015 HG23 0.05 -0.04 -0.17 -0.04 0.93 0.73 3i81A1 ILE 1015 HD13 0.04 -0.03 -0.01 -0.04 0.88 0.84 3i81A1 GLU 1016 H 0.01 0.44 -0.19 -0.55 8.60 8.31 3i81A1 GLU 1016 HA 0.01 0.06 0.37 -0.75 4.29 3.97 3i81A1 GLU 1016 HB2 0.11 0.13 0.14 -0.04 2.09 2.43 3i81A1 GLU 1016 HB3 0.21 0.08 0.10 -0.04 1.99 2.33 3i81A1 GLU 1016 HG2 0.21 -0.02 -0.04 -0.04 2.34 2.45 3i81A1 GLU 1016 HG3 0.11 0.01 0.02 -0.04 2.34 2.44 3i81A1 PHE 1017 H -0.31 0.44 -0.26 -0.55 8.34 7.66 3i81A1 PHE 1017 HA -1.16 0.00 0.36 -0.75 4.62 3.06 3i81A1 PHE 1017 HB2 -1.62 -0.01 0.07 -0.04 3.15 1.54 3i81A1 PHE 1017 HB3 -0.52 0.16 0.13 -0.04 3.06 2.79 3i81A1 PHE 1017 HD2 -0.29 0.00 -0.15 -0.04 7.28 6.80 3i81A1 PHE 1017 HE2 -0.06 -0.04 -0.35 -0.04 7.38 6.89 3i81A1 PHE 1017 HZ -0.05 0.03 -0.32 -0.04 7.32 6.94 3i81A1 LEU 1018 H -0.19 0.43 -0.21 -0.55 8.37 7.85 3i81A1 LEU 1018 HA -0.55 0.03 0.40 -0.75 4.35 3.47 3i81A1 LEU 1018 HB2 -0.39 0.08 0.09 -0.04 1.64 1.38 3i81A1 LEU 1018 HB3 -1.26 -0.05 -0.05 -0.04 1.64 0.23 3i81A1 LEU 1018 HG -0.08 0.10 -0.01 -0.04 1.64 1.61 3i81A1 LEU 1018 HD13 -0.27 -0.02 -0.07 -0.04 0.93 0.53 3i81A1 LEU 1018 HD23 -0.37 -0.01 -0.12 -0.04 0.89 0.35 3i81A1 ASN 1019 H -0.13 0.54 -0.12 -0.55 8.53 8.28 3i81A1 ASN 1019 HA 0.02 0.03 0.45 -0.75 4.76 4.51 3i81A1 ASN 1019 HB2 -0.01 0.06 0.08 -0.04 2.88 2.97 3i81A1 ASN 1019 HB3 0.02 -0.01 -0.02 -0.04 2.79 2.74 3i81A1 ASN 1019 HD21 0.08 0.06 -0.27 -0.04 7.03 6.86 3i81A1 ASN 1019 HD22 0.04 -0.05 -0.18 -0.04 7.74 7.51 3i81A1 GLU 1020 H -0.13 0.51 -0.16 -0.55 8.60 8.27 3i81A1 GLU 1020 HA -0.01 0.03 0.41 -0.75 4.29 3.97 3i81A1 GLU 1020 HB2 0.03 0.12 0.12 -0.04 2.09 2.31 3i81A1 GLU 1020 HB3 -0.09 0.04 0.09 -0.04 1.99 1.99 3i81A1 GLU 1020 HG2 0.05 -0.02 -0.10 -0.04 2.34 2.24 3i81A1 GLU 1020 HG3 0.07 -0.03 0.01 -0.04 2.34 2.35 3i81A1 ALA 1021 H -0.32 0.45 -0.22 -0.55 8.40 7.76 3i81A1 ALA 1021 HA -0.19 0.02 0.45 -0.75 4.34 3.87 3i81A1 ALA 1021 HB3 -0.49 0.02 0.07 -0.04 1.41 0.98 3i81A1 SER 1022 H -0.17 0.37 -0.37 -0.55 8.46 7.75 3i81A1 SER 1022 HA -0.23 -0.04 0.31 -0.75 4.49 3.78 3i81A1 SER 1022 HB2 -0.02 0.22 0.12 -0.04 3.95 4.23 3i81A1 SER 1022 HB3 -0.03 -0.07 0.09 -0.04 3.93 3.87 3i81A1 VAL 1023 H -0.09 0.33 -0.61 -0.55 8.24 7.32 3i81A1 VAL 1023 HA -0.11 0.06 0.46 -0.75 4.13 3.79 3i81A1 VAL 1023 HB 0.07 0.06 0.10 -0.04 2.12 2.31 3i81A1 VAL 1023 HG13 0.05 -0.02 -0.03 -0.04 0.97 0.93 3i81A1 VAL 1023 HG23 0.03 0.03 0.05 -0.04 0.95 1.01 3i81A1 MET 1024 H -0.14 0.45 -0.05 -0.55 8.47 8.18 3i81A1 MET 1024 HA 0.03 0.03 0.37 -0.75 4.52 4.20 3i81A1 MET 1024 HB2 -0.24 0.09 0.08 -0.04 2.15 2.04 3i81A1 MET 1024 HB3 -0.13 -0.02 0.09 -0.04 2.03 1.93 3i81A1 MET 1024 HG2 -0.08 0.08 0.15 -0.04 2.63 2.75 3i81A1 MET 1024 HG3 -0.16 -0.05 0.05 -0.04 2.56 2.35 3i81A1 MET 1024 HE3 -0.35 0.04 -0.03 -0.04 2.10 1.73 3i81A1 LYS 1025 H -0.40 0.24 -0.48 -0.55 8.42 7.22 3i81A1 LYS 1025 HA -0.91 0.05 0.36 -0.75 4.32 3.07 3i81A1 LYS 1025 HB2 -0.30 0.23 0.08 -0.04 1.87 1.83 3i81A1 LYS 1025 HB3 -0.31 -0.06 -0.00 -0.04 1.79 1.37 3i81A1 LYS 1025 HG2 -1.89 -0.04 -0.03 -0.04 1.46 -0.54 3i81A1 LYS 1025 HG3 -0.65 -0.04 0.00 -0.04 1.46 0.73 3i81A1 LYS 1025 HD2 -0.19 0.14 0.10 -0.04 1.69 1.70 3i81A1 LYS 1025 HD3 -0.16 -0.06 0.01 -0.04 1.68 1.43 3i81A1 LYS 1025 HE2 -0.25 -0.07 -0.07 -0.04 2.99 2.56 3i81A1 LYS 1025 HE3 -0.18 0.02 -0.06 -0.04 2.99 2.73 3i81A1 GLU 1026 H -0.45 0.32 -0.27 -0.55 8.60 7.65 3i81A1 GLU 1026 HA -0.06 0.03 0.45 -0.75 4.29 3.95 3i81A1 GLU 1026 HB2 -0.30 0.02 0.12 -0.04 2.09 1.89 3i81A1 GLU 1026 HB3 -0.78 0.04 0.00 -0.04 1.99 1.21 3i81A1 GLU 1026 HG2 -0.02 -0.02 0.12 -0.04 2.34 2.38 3i81A1 GLU 1026 HG3 -0.02 -0.05 0.07 -0.04 2.34 2.29 3i81A1 PHE 1027 H -0.31 0.40 -0.34 -0.55 8.34 7.53 3i81A1 PHE 1027 HA 0.27 0.10 0.84 -0.75 4.62 5.07 3i81A1 PHE 1027 HB2 -0.03 0.09 0.05 -0.04 3.15 3.22 3i81A1 PHE 1027 HB3 0.15 -0.11 -0.04 -0.04 3.06 3.02 3i81A1 PHE 1027 HD2 0.01 0.03 -0.08 -0.04 7.28 7.20 3i81A1 PHE 1027 HE2 -0.15 -0.01 -0.13 -0.04 7.38 7.05 3i81A1 PHE 1027 HZ -1.70 -0.03 -0.07 -0.04 7.32 5.47 3i81A1 ASN 1028 H 0.34 0.17 -0.02 -0.55 8.53 8.47 3i81A1 ASN 1028 HA 0.05 0.13 0.65 -0.75 4.76 4.84 3i81A1 ASN 1028 HB2 0.16 0.12 -0.10 -0.04 2.88 3.02 3i81A1 ASN 1028 HB3 0.18 -0.02 0.14 -0.04 2.79 3.05 3i81A1 ASN 1028 HD21 0.07 -0.03 -0.00 -0.04 7.03 7.02 3i81A1 ASN 1028 HD22 0.11 -0.02 0.08 -0.04 7.74 7.87 3i81A1 CYS 1029 H -0.17 0.37 0.02 -0.55 8.50 8.17 3i81A1 CYS 1029 HA -0.28 0.16 0.76 -0.75 4.58 4.46 3i81A1 CYS 1029 HB2 -1.88 0.09 -0.13 -0.04 2.97 1.01 3i81A1 CYS 1029 HB3 -0.53 0.04 -0.01 -0.04 2.97 2.43 3i81A1 HIS 1030 H -0.06 0.25 0.14 -0.55 8.41 8.20 3i81A1 HIS 1030 HA -0.17 0.12 0.44 -0.75 4.63 4.26 3i81A1 HIS 1030 HB2 -0.18 0.09 0.13 -0.04 3.26 3.27 3i81A1 HIS 1030 HB3 -0.44 0.02 0.03 -0.04 3.20 2.77 3i81A1 HIS 1030 HD2 -0.74 -0.03 -0.20 -0.04 6.97 5.96 3i81A1 HIS 1030 HE1 -0.05 -0.02 -0.01 -0.04 7.75 7.62 3i81A1 HIS 1031 H -0.10 0.00 -0.25 -0.55 8.41 7.51 3i81A1 HIS 1031 HA -0.08 0.27 0.80 -0.75 4.63 4.87 3i81A1 HIS 1031 HB2 0.04 -0.12 0.07 -0.04 3.26 3.22 3i81A1 HIS 1031 HB3 0.05 0.17 0.29 -0.04 3.20 3.67 3i81A1 HIS 1031 HD2 0.11 0.19 -0.00 -0.04 6.97 7.22 3i81A1 HIS 1031 HE1 0.01 -0.04 -0.07 -0.04 7.75 7.60 3i81A1 VAL 1032 H -0.14 0.49 -0.45 -0.55 8.24 7.59 3i81A1 VAL 1032 HA -0.10 0.07 0.81 -0.75 4.13 4.15 3i81A1 VAL 1032 HB -0.18 -0.03 -0.01 -0.04 2.12 1.85 3i81A1 VAL 1032 HG13 -0.23 0.07 -0.10 -0.04 0.97 0.67 3i81A1 VAL 1032 HG23 -0.12 -0.05 -0.13 -0.04 0.95 0.61 3i81A1 VAL 1033 H -0.13 0.68 0.08 -0.55 8.24 8.32 3i81A1 VAL 1033 HA -0.11 -0.05 0.33 -0.75 4.13 3.55 3i81A1 VAL 1033 HB -0.16 0.01 0.01 -0.04 2.12 1.94 3i81A1 VAL 1033 HG13 -0.09 -0.00 -0.11 -0.04 0.97 0.72 3i81A1 VAL 1033 HG23 -0.09 0.00 -0.19 -0.04 0.95 0.64 3i81A1 ARG 1034 H -0.08 0.02 0.19 -0.55 8.46 8.04 3i81A1 ARG 1034 HA -0.06 0.21 0.64 -0.75 4.34 4.38 3i81A1 ARG 1034 HB2 -0.02 -0.15 0.05 -0.04 1.90 1.74 3i81A1 ARG 1034 HB3 0.01 0.18 -0.04 -0.04 1.80 1.91 3i81A1 ARG 1034 HG2 -0.02 0.04 0.03 -0.04 1.67 1.68 3i81A1 ARG 1034 HG3 -0.07 0.12 0.09 -0.04 1.67 1.76 3i81A1 ARG 1034 HD2 -0.01 -0.09 -0.01 -0.04 3.22 3.07 3i81A1 ARG 1034 HD3 0.03 0.04 -0.01 -0.04 3.22 3.24 3i81A1 LEU 1035 H -0.12 0.31 0.17 -0.55 8.37 8.18 3i81A1 LEU 1035 HA -0.12 0.08 0.76 -0.75 4.35 4.31 3i81A1 LEU 1035 HB2 -0.27 -0.03 0.00 -0.04 1.64 1.30 3i81A1 LEU 1035 HB3 -0.52 0.07 -0.04 -0.04 1.64 1.11 3i81A1 LEU 1035 HG -0.21 0.09 0.05 -0.04 1.64 1.54 3i81A1 LEU 1035 HD13 -0.31 -0.03 -0.09 -0.04 0.93 0.46 3i81A1 LEU 1035 HD23 -0.72 -0.01 -0.28 -0.04 0.89 -0.16 3i81A1 LEU 1036 H -0.01 0.66 0.27 -0.55 8.37 8.76 3i81A1 LEU 1036 HA 0.25 0.24 0.94 -0.75 4.35 5.03 3i81A1 LEU 1036 HB2 0.06 -0.05 -0.24 -0.04 1.64 1.37 3i81A1 LEU 1036 HB3 0.09 0.01 -0.13 -0.04 1.64 1.57 3i81A1 LEU 1036 HG 0.03 -0.03 -0.50 -0.04 1.64 1.09 3i81A1 LEU 1036 HD13 0.02 -0.02 -0.32 -0.04 0.93 0.57 3i81A1 LEU 1036 HD23 0.07 0.02 -0.19 -0.04 0.89 0.76 3i81A1 GLY 1037 H 0.06 0.34 0.28 -0.55 8.43 8.57 3i81A1 GLY 1037 HA2 0.29 0.32 0.56 -0.51 4.01 4.67 3i81A1 GLY 1037 HA3 0.13 0.01 0.29 -0.51 4.01 3.93 3i81A1 VAL 1038 H 0.14 0.55 0.24 -0.55 8.24 8.62 3i81A1 VAL 1038 HA 0.02 0.16 0.85 -0.75 4.13 4.40 3i81A1 VAL 1038 HB 0.17 -0.05 -0.14 -0.04 2.12 2.06 3i81A1 VAL 1038 HG13 0.01 -0.02 -0.17 -0.04 0.97 0.74 3i81A1 VAL 1038 HG23 -0.07 0.01 -0.19 -0.04 0.95 0.67 3i81A1 VAL 1039 H 0.04 0.90 0.13 -0.55 8.24 8.77 3i81A1 VAL 1039 HA 0.06 0.14 0.95 -0.75 4.13 4.53 3i81A1 VAL 1039 HB 0.04 -0.06 0.19 -0.04 2.12 2.24 3i81A1 VAL 1039 HG13 0.03 0.04 -0.03 -0.04 0.97 0.97 3i81A1 VAL 1039 HG23 0.04 0.05 -0.24 -0.04 0.95 0.77 3i81A1 SER 1040 H 0.08 0.12 -0.02 -0.55 8.46 8.09 3i81A1 SER 1040 HA 0.01 0.16 0.75 -0.75 4.49 4.66 3i81A1 SER 1040 HB2 0.10 0.01 0.02 -0.04 3.95 4.03 3i81A1 SER 1040 HB3 -0.03 -0.00 -0.05 -0.04 3.93 3.81 3i81A1 GLN 1041 H 0.06 0.01 0.01 -0.55 8.47 8.00 3i81A1 GLN 1041 HA 0.04 0.04 0.61 -0.75 4.36 4.30 3i81A1 GLN 1041 HB2 0.04 -0.02 0.14 -0.04 2.15 2.27 3i81A1 GLN 1041 HB3 0.03 0.01 0.03 -0.04 2.02 2.04 3i81A1 GLN 1041 HG2 0.07 -0.07 0.03 -0.04 2.40 2.39 3i81A1 GLN 1041 HG3 0.04 0.02 0.02 -0.04 2.39 2.43 3i81A1 GLN 1041 HE21 0.06 0.04 -0.03 -0.04 6.97 7.00 3i81A1 GLN 1041 HE22 0.09 -0.07 -0.12 -0.04 7.69 7.55 3i81A1 GLY 1042 H 0.02 0.08 0.17 -0.55 8.43 8.15 3i81A1 GLY 1042 HA2 0.01 -0.03 0.31 -0.51 4.01 3.79 3i81A1 GLY 1042 HA3 0.01 0.08 0.42 -0.51 4.01 4.01 3i81A1 GLN 1043 H 0.00 0.15 0.13 -0.55 8.47 8.21 3i81A1 GLN 1043 HA -0.01 0.17 0.55 -0.75 4.36 4.32 3i81A1 GLN 1043 HB2 -0.01 -0.04 0.03 -0.04 2.15 2.09 3i81A1 GLN 1043 HB3 -0.01 0.02 0.00 -0.04 2.02 1.99 3i81A1 GLN 1043 HG2 -0.02 -0.02 -0.03 -0.04 2.40 2.29 3i81A1 GLN 1043 HG3 -0.00 0.01 -0.43 -0.04 2.39 1.92 3i81A1 GLN 1043 HE21 -0.00 -0.00 -0.03 -0.04 6.97 6.89 3i81A1 GLN 1043 HE22 -0.00 -0.00 -0.07 -0.04 7.69 7.58 3i81A1 PRO 1044 HA -0.03 -0.01 0.37 -0.51 4.44 4.27 3i81A1 PRO 1044 HB2 -0.02 0.08 -0.06 -0.04 2.28 2.24 3i81A1 PRO 1044 HB3 -0.02 -0.00 0.09 -0.04 2.02 2.04 3i81A1 PRO 1044 HG2 -0.02 0.04 -0.01 -0.04 2.03 2.01 3i81A1 PRO 1044 HG3 -0.03 0.00 0.04 -0.04 2.03 2.00 3i81A1 PRO 1044 HD2 -0.02 0.13 0.32 -0.04 3.68 4.07 3i81A1 PRO 1044 HD3 -0.02 0.04 0.19 -0.04 3.65 3.82 3i81A1 THR 1045 H -0.06 0.06 0.15 -0.55 8.28 7.89 3i81A1 THR 1045 HA 0.01 0.34 0.63 -0.75 4.39 4.61 3i81A1 THR 1045 HB -0.15 -0.11 0.12 -0.04 4.32 4.14 3i81A1 THR 1045 HG23 0.05 0.01 -0.02 -0.04 1.22 1.23 3i81A1 LEU 1046 H 0.06 0.68 0.33 -0.55 8.37 8.89 3i81A1 LEU 1046 HA 0.13 0.41 1.01 -0.75 4.35 5.15 3i81A1 LEU 1046 HB2 0.05 -0.11 -0.08 -0.04 1.64 1.46 3i81A1 LEU 1046 HB3 0.07 -0.02 -0.09 -0.04 1.64 1.57 3i81A1 LEU 1046 HG 0.02 0.26 -0.29 -0.04 1.64 1.59 3i81A1 LEU 1046 HD13 0.02 -0.02 -0.13 -0.04 0.93 0.75 3i81A1 LEU 1046 HD23 0.02 0.01 -0.29 -0.04 0.89 0.59 3i81A1 VAL 1047 H 0.18 0.53 0.18 -0.55 8.24 8.58 3i81A1 VAL 1047 HA -0.02 0.14 0.83 -0.75 4.13 4.33 3i81A1 VAL 1047 HB -0.08 -0.05 0.06 -0.04 2.12 2.00 3i81A1 VAL 1047 HG13 -0.19 0.01 -0.11 -0.04 0.97 0.64 3i81A1 VAL 1047 HG23 -0.37 0.00 -0.15 -0.04 0.95 0.39 3i81A1 ILE 1048 H 0.01 0.68 0.14 -0.55 8.25 8.54 3i81A1 ILE 1048 HA 0.03 0.18 0.81 -0.75 4.18 4.44 3i81A1 ILE 1048 HB 0.05 -0.12 0.04 -0.04 1.89 1.83 3i81A1 ILE 1048 HG12 0.05 -0.04 -0.35 -0.04 1.49 1.10 3i81A1 ILE 1048 HG13 0.05 0.05 -0.23 -0.04 1.21 1.04 3i81A1 ILE 1048 HG23 0.03 0.01 -0.20 -0.04 0.93 0.74 3i81A1 ILE 1048 HD13 0.04 0.00 -0.31 -0.04 0.88 0.57 3i81A1 MET 1049 H 0.01 0.82 0.41 -0.55 8.47 9.16 3i81A1 MET 1049 HA -0.04 0.16 1.02 -0.75 4.52 4.91 3i81A1 MET 1049 HB2 -0.02 -0.02 -0.00 -0.04 2.15 2.07 3i81A1 MET 1049 HB3 -0.05 0.06 0.03 -0.04 2.03 2.04 3i81A1 MET 1049 HG2 -0.06 -0.04 -0.46 -0.04 2.63 2.04 3i81A1 MET 1049 HG3 -0.05 -0.05 -0.12 -0.04 2.56 2.30 3i81A1 MET 1049 HE3 -0.15 -0.01 -0.06 -0.04 2.10 1.83 3i81A1 GLU 1050 H -0.04 0.61 0.23 -0.55 8.60 8.85 3i81A1 GLU 1050 HA -0.02 0.05 0.50 -0.75 4.29 4.06 3i81A1 GLU 1050 HB2 -0.04 0.07 0.16 -0.04 2.09 2.24 3i81A1 GLU 1050 HB3 -0.06 -0.08 0.12 -0.04 1.99 1.93 3i81A1 GLU 1050 HG2 -0.05 0.09 -0.13 -0.04 2.34 2.21 3i81A1 GLU 1050 HG3 -0.03 0.02 0.04 -0.04 2.34 2.33 3i81A1 LEU 1051 H -0.02 0.23 0.18 -0.55 8.37 8.22 3i81A1 LEU 1051 HA -0.02 0.10 0.55 -0.75 4.35 4.22 3i81A1 LEU 1051 HB2 -0.01 -0.05 -0.33 -0.04 1.64 1.21 3i81A1 LEU 1051 HB3 -0.02 0.05 -0.03 -0.04 1.64 1.60 3i81A1 LEU 1051 HG -0.02 -0.10 -0.36 -0.04 1.64 1.11 3i81A1 LEU 1051 HD13 -0.00 0.02 -0.19 -0.04 0.93 0.72 3i81A1 LEU 1051 HD23 -0.01 0.01 -0.10 -0.04 0.89 0.75 3i81A1 MET 1052 H -0.03 0.26 -0.02 -0.55 8.47 8.13 3i81A1 MET 1052 HA -0.06 0.01 0.71 -0.75 4.52 4.43 3i81A1 MET 1052 HB2 -0.04 -0.00 0.08 -0.04 2.15 2.14 3i81A1 MET 1052 HB3 -0.06 0.10 -0.23 -0.04 2.03 1.80 3i81A1 MET 1052 HG2 -0.05 0.08 -0.41 -0.04 2.63 2.21 3i81A1 MET 1052 HG3 -0.06 -0.02 -0.22 -0.04 2.56 2.22 3i81A1 MET 1052 HE3 -0.07 -0.01 -0.45 -0.04 2.10 1.53 3i81A1 THR 1053 H -0.06 0.08 -0.01 -0.55 8.28 7.74 3i81A1 THR 1053 HA -0.03 0.08 0.37 -0.75 4.39 4.05 3i81A1 THR 1053 HB -0.05 0.07 0.05 -0.04 4.32 4.35 3i81A1 THR 1053 HG23 -0.03 0.00 -0.01 -0.04 1.22 1.13 3i81A1 ARG 1054 H -0.10 0.31 -0.29 -0.55 8.46 7.83 3i81A1 ARG 1054 HA -0.02 0.17 0.73 -0.75 4.34 4.47 3i81A1 ARG 1054 HB2 -0.22 0.06 -0.17 -0.04 1.90 1.53 3i81A1 ARG 1054 HB3 -0.08 -0.01 0.06 -0.04 1.80 1.73 3i81A1 ARG 1054 HG2 -0.13 0.03 -0.15 -0.04 1.67 1.38 3i81A1 ARG 1054 HG3 -0.24 -0.18 -0.31 -0.04 1.67 0.90 3i81A1 ARG 1054 HD2 -0.73 0.04 -0.09 -0.04 3.22 2.40 3i81A1 ARG 1054 HD3 -0.36 -0.00 -0.05 -0.04 3.22 2.76 3i81A1 GLY 1055 H -0.02 0.25 -0.29 -0.55 8.43 7.82 3i81A1 GLY 1055 HA2 0.01 0.05 0.29 -0.51 4.01 3.85 3i81A1 GLY 1055 HA3 0.04 0.06 0.41 -0.51 4.01 4.01 3i81A1 ASP 1056 H 0.08 0.09 0.19 -0.55 8.40 8.21 3i81A1 ASP 1056 HA 0.04 0.25 0.78 -0.75 4.63 4.96 3i81A1 ASP 1056 HB2 0.07 0.09 0.25 -0.04 2.71 3.08 3i81A1 ASP 1056 HB3 0.08 0.07 0.17 -0.04 2.70 2.99 3i81A1 LEU 1057 H 0.05 0.75 0.26 -0.55 8.37 8.88 3i81A1 LEU 1057 HA 0.16 0.09 0.34 -0.75 4.35 4.19 3i81A1 LEU 1057 HB2 0.06 0.00 -0.05 -0.04 1.64 1.61 3i81A1 LEU 1057 HB3 0.06 0.14 0.23 -0.04 1.64 2.02 3i81A1 LEU 1057 HG 0.11 -0.03 -0.13 -0.04 1.64 1.55 3i81A1 LEU 1057 HD13 0.17 0.01 -0.03 -0.04 0.93 1.04 3i81A1 LEU 1057 HD23 0.06 -0.02 -0.04 -0.04 0.89 0.86 3i81A1 LYS 1058 H 0.03 0.20 -0.45 -0.55 8.42 7.65 3i81A1 LYS 1058 HA 0.04 0.09 0.32 -0.75 4.32 4.02 3i81A1 LYS 1058 HB2 -0.16 -0.19 -0.10 -0.04 1.87 1.38 3i81A1 LYS 1058 HB3 -0.24 -0.01 -0.03 -0.04 1.79 1.46 3i81A1 LYS 1058 HG2 -0.19 0.06 -0.18 -0.04 1.46 1.11 3i81A1 LYS 1058 HG3 -0.03 0.11 0.01 -0.04 1.46 1.51 3i81A1 LYS 1058 HD2 -0.18 -0.09 -0.02 -0.04 1.69 1.36 3i81A1 LYS 1058 HD3 -1.10 -0.07 -0.03 -0.04 1.68 0.44 3i81A1 LYS 1058 HE2 -0.11 -0.01 -0.05 -0.04 2.99 2.77 3i81A1 LYS 1058 HE3 0.05 0.22 -0.05 -0.04 2.99 3.17 3i81A1 SER 1059 H 0.16 0.06 -0.28 -0.55 8.46 7.84 3i81A1 SER 1059 HA 0.18 0.06 0.37 -0.75 4.49 4.35 3i81A1 SER 1059 HB2 0.15 0.14 0.14 -0.04 3.95 4.34 3i81A1 SER 1059 HB3 0.12 0.06 0.01 -0.04 3.93 4.08 3i81A1 TYR 1060 H 0.22 0.47 -0.17 -0.55 8.29 8.26 3i81A1 TYR 1060 HA 0.06 0.06 0.39 -0.75 4.56 4.32 3i81A1 TYR 1060 HB2 0.05 0.17 -0.01 -0.04 3.06 3.23 3i81A1 TYR 1060 HB3 0.06 -0.03 0.07 -0.04 2.98 3.04 3i81A1 TYR 1060 HD2 0.08 0.01 -0.06 -0.04 7.15 7.14 3i81A1 TYR 1060 HE2 0.22 -0.02 -0.06 -0.04 6.85 6.95 3i81A1 LEU 1061 H 0.11 0.62 -0.11 -0.55 8.37 8.45 3i81A1 LEU 1061 HA -0.17 0.03 0.41 -0.75 4.35 3.87 3i81A1 LEU 1061 HB2 0.04 0.03 0.02 -0.04 1.64 1.69 3i81A1 LEU 1061 HB3 -0.01 -0.09 -0.13 -0.04 1.64 1.37 3i81A1 LEU 1061 HG 0.15 0.06 0.03 -0.04 1.64 1.84 3i81A1 LEU 1061 HD13 0.07 -0.04 -0.23 -0.04 0.93 0.69 3i81A1 LEU 1061 HD23 0.02 0.01 0.07 -0.04 0.89 0.95 3i81A1 ARG 1062 H 0.03 0.42 -0.24 -0.55 8.46 8.12 3i81A1 ARG 1062 HA -0.01 0.18 0.49 -0.75 4.34 4.24 3i81A1 ARG 1062 HB2 0.08 0.02 0.13 -0.04 1.90 2.09 3i81A1 ARG 1062 HB3 0.05 -0.07 0.05 -0.04 1.80 1.80 3i81A1 ARG 1062 HG2 0.04 0.12 0.06 -0.04 1.67 1.86 3i81A1 ARG 1062 HG3 0.06 0.00 0.04 -0.04 1.67 1.74 3i81A1 ARG 1062 HD2 0.17 -0.12 -0.03 -0.04 3.22 3.20 3i81A1 ARG 1062 HD3 0.10 -0.06 0.01 -0.04 3.22 3.24 3i81A1 SER 1063 H -0.04 0.31 -0.36 -0.55 8.46 7.83 3i81A1 SER 1063 HA -0.01 0.02 0.46 -0.75 4.49 4.21 3i81A1 SER 1063 HB2 0.01 -0.10 0.10 -0.04 3.95 3.92 3i81A1 SER 1063 HB3 0.02 0.08 0.13 -0.04 3.93 4.11 3i81A1 LEU 1064 H -0.15 0.27 -0.43 -0.55 8.37 7.51 3i81A1 LEU 1064 HA -0.10 0.03 0.55 -0.75 4.35 4.07 3i81A1 LEU 1064 HB2 -0.17 0.17 0.09 -0.04 1.64 1.69 3i81A1 LEU 1064 HB3 -0.13 -0.06 0.08 -0.04 1.64 1.49 3i81A1 LEU 1064 HG -0.57 0.25 0.03 -0.04 1.64 1.30 3i81A1 LEU 1064 HD13 -0.36 -0.05 -0.01 -0.04 0.93 0.47 3i81A1 LEU 1064 HD23 -0.19 -0.02 -0.04 -0.04 0.89 0.59 3i81A1 ARG 1065 H -0.05 0.22 -0.40 -0.55 8.46 7.66 3i81A1 ARG 1065 HA -0.05 0.03 0.42 -0.75 4.34 3.99 3i81A1 ARG 1065 HB2 -0.02 0.16 0.10 -0.04 1.90 2.10 3i81A1 ARG 1065 HB3 -0.02 -0.01 -0.03 -0.04 1.80 1.69 3i81A1 ARG 1065 HG2 -0.04 -0.04 0.07 -0.04 1.67 1.62 3i81A1 ARG 1065 HG3 -0.04 0.06 0.13 -0.04 1.67 1.78 3i81A1 ARG 1065 HD2 0.00 0.01 0.13 -0.04 3.22 3.32 3i81A1 ARG 1065 HD3 -0.00 -0.10 0.04 -0.04 3.22 3.11 3i81A1 PRO 1066 HA -0.02 0.04 0.48 -0.51 4.44 4.43 3i81A1 PRO 1066 HB2 -0.02 0.03 0.00 -0.04 2.28 2.25 3i81A1 PRO 1066 HB3 -0.02 0.02 0.07 -0.04 2.02 2.04 3i81A1 PRO 1066 HG2 -0.02 -0.03 0.12 -0.04 2.03 2.05 3i81A1 PRO 1066 HG3 -0.03 -0.01 0.08 -0.04 2.03 2.04 3i81A1 PRO 1066 HD2 -0.03 0.04 0.20 -0.04 3.68 3.85 3i81A1 PRO 1066 HD3 -0.04 0.18 0.20 -0.04 3.65 3.95 3i81A1 GLU 1067 H -0.01 0.12 0.05 -0.55 8.60 8.22 3i81A1 GLU 1067 HA -0.00 0.12 0.36 -0.75 4.29 4.01 3i81A1 GLU 1069 HA -0.00 0.02 -0.04 -0.75 4.29 3.51 3i81A1 ASN 1070 H -0.01 0.11 0.08 -0.55 8.53 8.17 3i81A1 ASN 1070 HA -0.01 -0.03 0.37 -0.75 4.76 4.34 3i81A1 ASN 1070 HB2 -0.00 0.15 -0.01 -0.04 2.88 2.97 3i81A1 ASN 1070 HB3 -0.00 -0.04 0.04 -0.04 2.79 2.74 3i81A1 ASN 1070 HD21 -0.00 -0.04 -0.05 -0.04 7.03 6.90 3i81A1 ASN 1070 HD22 -0.00 0.05 -0.11 -0.04 7.74 7.64 3i81A1 ASN 1071 H -0.00 0.55 -0.37 -0.55 8.53 8.16 3i81A1 ASN 1071 HA -0.00 -0.01 0.45 -0.75 4.76 4.44 3i81A1 ASN 1071 HB2 -0.00 0.07 0.00 -0.04 2.88 2.91 3i81A1 ASN 1071 HB3 -0.00 0.08 -0.01 -0.04 2.79 2.82 3i81A1 ASN 1071 HD21 0.00 -0.10 0.05 -0.04 7.03 6.94 3i81A1 ASN 1071 HD22 -0.00 0.32 0.18 -0.04 7.74 8.20 3i81A1 PRO 1072 HA -0.01 0.08 0.51 -0.51 4.44 4.51 3i81A1 PRO 1072 HB2 -0.01 0.03 -0.04 -0.04 2.28 2.22 3i81A1 PRO 1072 HB3 -0.01 -0.00 0.10 -0.04 2.02 2.07 3i81A1 PRO 1072 HG2 -0.00 0.02 0.04 -0.04 2.03 2.04 3i81A1 PRO 1072 HG3 -0.00 -0.01 0.06 -0.04 2.03 2.04 3i81A1 PRO 1072 HD2 -0.00 0.05 0.21 -0.04 3.68 3.90 3i81A1 PRO 1072 HD3 -0.00 0.11 0.20 -0.04 3.65 3.92 3i81A1 VAL 1073 H -0.01 0.17 0.16 -0.55 8.24 8.01 3i81A1 VAL 1073 HA -0.01 0.13 0.78 -0.75 4.13 4.27 3i81A1 VAL 1073 HB -0.01 0.05 -0.19 -0.04 2.12 1.92 3i81A1 VAL 1073 HG13 -0.02 -0.01 -0.08 -0.04 0.97 0.82 3i81A1 VAL 1073 HG23 -0.02 0.05 -0.02 -0.04 0.95 0.92 3i81A1 LEU 1074 H -0.02 0.16 0.10 -0.55 8.37 8.06 3i81A1 LEU 1074 HA -0.02 -0.05 0.53 -0.75 4.35 4.06 3i81A1 LEU 1074 HB2 -0.03 0.05 0.13 -0.04 1.64 1.75 3i81A1 LEU 1074 HB3 -0.03 0.13 -0.01 -0.04 1.64 1.68 3i81A1 LEU 1074 HG -0.01 -0.04 0.01 -0.04 1.64 1.56 3i81A1 LEU 1074 HD13 -0.01 0.00 0.01 -0.04 0.93 0.89 3i81A1 LEU 1074 HD23 -0.02 -0.02 0.03 -0.04 0.89 0.84 3i81A1 ALA 1075 H -0.03 -0.02 0.16 -0.55 8.40 7.96 3i81A1 ALA 1075 HA -0.03 0.09 0.42 -0.75 4.34 4.06 3i81A1 ALA 1075 HB3 -0.03 -0.03 0.10 -0.04 1.41 1.41 3i81A1 PRO 1076 HA -0.06 0.16 0.38 -0.51 4.44 4.41 3i81A1 PRO 1076 HB2 -0.06 -0.01 -0.02 -0.04 2.28 2.15 3i81A1 PRO 1076 HB3 -0.07 0.09 0.08 -0.04 2.02 2.08 3i81A1 PRO 1076 HG2 -0.06 -0.01 0.06 -0.04 2.03 1.98 3i81A1 PRO 1076 HG3 -0.06 0.10 0.08 -0.04 2.03 2.11 3i81A1 PRO 1076 HD2 -0.04 -0.00 0.16 -0.04 3.68 3.76 3i81A1 PRO 1076 HD3 -0.04 0.11 0.20 -0.04 3.65 3.88 3i81A1 PRO 1077 HA -0.04 -0.05 0.43 -0.51 4.44 4.26 3i81A1 PRO 1077 HB2 -0.03 0.00 0.01 -0.04 2.28 2.23 3i81A1 PRO 1077 HB3 -0.01 -0.06 0.05 -0.04 2.02 1.95 3i81A1 PRO 1077 HG2 -0.03 0.05 0.07 -0.04 2.03 2.08 3i81A1 PRO 1077 HG3 -0.04 0.04 0.08 -0.04 2.03 2.07 3i81A1 PRO 1077 HD2 -0.06 0.14 0.17 -0.04 3.68 3.88 3i81A1 PRO 1077 HD3 -0.07 0.20 0.18 -0.04 3.65 3.91 3i81A1 SER 1078 H -0.04 0.04 0.19 -0.55 8.46 8.10 3i81A1 SER 1078 HA -0.03 0.20 0.53 -0.75 4.49 4.43 3i81A1 SER 1078 HB2 -0.03 -0.08 0.16 -0.04 3.95 3.97 3i81A1 SER 1078 HB3 -0.03 0.15 0.16 -0.04 3.93 4.17 3i81A1 LEU 1079 H -0.03 0.20 0.19 -0.55 8.37 8.18 3i81A1 LEU 1079 HA -0.03 0.13 0.41 -0.75 4.35 4.11 3i81A1 LEU 1079 HB2 -0.03 0.09 0.20 -0.04 1.64 1.86 3i81A1 LEU 1079 HB3 -0.02 -0.02 0.18 -0.04 1.64 1.73 3i81A1 LEU 1079 HG -0.03 0.02 -0.11 -0.04 1.64 1.48 3i81A1 LEU 1079 HD13 -0.03 -0.00 0.06 -0.04 0.93 0.92 3i81A1 LEU 1079 HD23 -0.02 0.00 0.04 -0.04 0.89 0.87 3i81A1 SER 1080 H -0.03 0.11 -0.10 -0.55 8.46 7.89 3i81A1 SER 1080 HA -0.03 0.10 0.37 -0.75 4.49 4.18 3i81A1 SER 1080 HB2 -0.03 -0.04 0.08 -0.04 3.95 3.92 3i81A1 SER 1080 HB3 -0.02 0.09 0.01 -0.04 3.93 3.97 3i81A1 LYS 1081 H -0.03 0.11 -0.27 -0.55 8.42 7.67 3i81A1 LYS 1081 HA -0.02 0.05 0.45 -0.75 4.32 4.05 3i81A1 LYS 1081 HB2 -0.03 0.09 0.11 -0.04 1.87 2.00 3i81A1 LYS 1081 HB3 -0.02 0.06 0.02 -0.04 1.79 1.82 3i81A1 LYS 1081 HG2 -0.04 -0.09 0.02 -0.04 1.46 1.31 3i81A1 LYS 1081 HG3 -0.05 0.01 0.06 -0.04 1.46 1.44 3i81A1 LYS 1081 HD2 -0.09 0.07 0.02 -0.04 1.69 1.65 3i81A1 LYS 1081 HD3 -0.04 -0.02 0.03 -0.04 1.68 1.61 3i81A1 LYS 1081 HE2 -0.05 -0.04 -0.01 -0.04 2.99 2.85 3i81A1 LYS 1081 HE3 -0.09 0.02 0.01 -0.04 2.99 2.89 3i81A1 MET 1082 H -0.02 0.48 -0.20 -0.55 8.47 8.17 3i81A1 MET 1082 HA -0.01 0.05 0.45 -0.75 4.52 4.27 3i81A1 MET 1082 HB2 -0.03 0.05 0.12 -0.04 2.15 2.24 3i81A1 MET 1082 HB3 -0.03 -0.05 -0.01 -0.04 2.03 1.89 3i81A1 MET 1082 HG2 -0.02 -0.04 -0.11 -0.04 2.63 2.42 3i81A1 MET 1082 HG3 -0.03 0.22 -0.29 -0.04 2.56 2.42 3i81A1 MET 1082 HE3 -0.05 -0.01 -0.09 -0.04 2.10 1.91 3i81A1 ILE 1083 H -0.03 0.64 -0.01 -0.55 8.25 8.29 3i81A1 ILE 1083 HA -0.03 0.00 0.43 -0.75 4.18 3.83 3i81A1 ILE 1083 HB -0.04 0.11 0.11 -0.04 1.89 2.02 3i81A1 ILE 1083 HG12 -0.03 -0.03 -0.01 -0.04 1.49 1.38 3i81A1 ILE 1083 HG13 -0.03 0.08 0.03 -0.04 1.21 1.25 3i81A1 ILE 1083 HG23 -0.07 -0.02 -0.14 -0.04 0.93 0.67 3i81A1 ILE 1083 HD13 -0.03 -0.03 -0.10 -0.04 0.88 0.68 3i81A1 GLN 1084 H -0.03 0.50 -0.19 -0.55 8.47 8.20 3i81A1 GLN 1084 HA -0.10 -0.03 0.41 -0.75 4.36 3.89 3i81A1 GLN 1084 HB2 -0.03 0.12 0.17 -0.04 2.15 2.36 3i81A1 GLN 1084 HB3 -0.01 0.16 0.16 -0.04 2.02 2.30 3i81A1 GLN 1084 HG2 0.02 0.02 0.02 -0.04 2.40 2.43 3i81A1 GLN 1084 HG3 0.03 -0.00 -0.09 -0.04 2.39 2.29 3i81A1 GLN 1084 HE21 0.11 -0.07 0.06 -0.04 6.97 7.03 3i81A1 GLN 1084 HE22 0.12 0.05 0.02 -0.04 7.69 7.83 3i81A1 MET 1085 H 0.00 0.43 -0.24 -0.55 8.47 8.12 3i81A1 MET 1085 HA 0.04 -0.01 0.45 -0.75 4.52 4.24 3i81A1 MET 1085 HB2 0.02 0.17 0.19 -0.04 2.15 2.49 3i81A1 MET 1085 HB3 0.04 -0.07 0.02 -0.04 2.03 1.98 3i81A1 MET 1085 HG2 0.05 -0.04 0.07 -0.04 2.63 2.67 3i81A1 MET 1085 HG3 0.04 0.27 0.13 -0.04 2.56 2.96 3i81A1 MET 1085 HE3 0.09 0.00 -0.07 -0.04 2.10 2.07 3i81A1 ALA 1086 H 0.01 0.54 -0.14 -0.55 8.40 8.26 3i81A1 ALA 1086 HA 0.11 -0.02 0.34 -0.75 4.34 4.02 3i81A1 ALA 1086 HB3 0.07 0.05 0.10 -0.04 1.41 1.59 3i81A1 GLY 1087 H -0.04 0.73 -0.09 -0.55 8.43 8.47 3i81A1 GLY 1087 HA2 -0.05 -0.02 0.33 -0.51 4.01 3.76 3i81A1 GLY 1087 HA3 -0.27 0.09 0.26 -0.51 4.01 3.58 3i81A1 GLU 1088 H -0.04 0.45 -0.26 -0.55 8.60 8.20 3i81A1 GLU 1088 HA -0.46 -0.05 0.53 -0.75 4.29 3.55 3i81A1 GLU 1088 HB2 0.02 0.12 0.27 -0.04 2.09 2.46 3i81A1 GLU 1088 HB3 0.05 0.29 0.15 -0.04 1.99 2.44 3i81A1 GLU 1088 HG2 0.14 -0.08 0.06 -0.04 2.34 2.42 3i81A1 GLU 1088 HG3 0.01 0.04 0.10 -0.04 2.34 2.46 3i81A1 ILE 1089 H 0.09 0.61 -0.01 -0.55 8.25 8.38 3i81A1 ILE 1089 HA 0.06 0.03 0.37 -0.75 4.18 3.88 3i81A1 ILE 1089 HB 0.36 0.11 0.12 -0.04 1.89 2.44 3i81A1 ILE 1089 HG12 0.07 -0.06 -0.08 -0.04 1.49 1.38 3i81A1 ILE 1089 HG13 0.08 0.07 0.01 -0.04 1.21 1.33 3i81A1 ILE 1089 HG23 0.24 -0.02 -0.13 -0.04 0.93 0.98 3i81A1 ILE 1089 HD13 0.05 -0.01 -0.15 -0.04 0.88 0.72 3i81A1 ALA 1090 H 0.18 0.70 -0.05 -0.55 8.40 8.69 3i81A1 ALA 1090 HA -0.30 -0.02 0.37 -0.75 4.34 3.62 3i81A1 ALA 1090 HB3 -0.16 0.04 0.07 -0.04 1.41 1.32 3i81A1 ASP 1091 H 0.05 0.50 -0.33 -0.55 8.40 8.07 3i81A1 ASP 1091 HA 0.25 -0.02 0.50 -0.75 4.63 4.60 3i81A1 ASP 1091 HB2 0.35 0.20 0.21 -0.04 2.71 3.43 3i81A1 ASP 1091 HB3 0.01 0.16 0.21 -0.04 2.70 3.04 3i81A1 GLY 1092 H 0.04 0.61 -0.02 -0.55 8.43 8.51 3i81A1 GLY 1092 HA2 0.05 -0.08 0.38 -0.51 4.01 3.85 3i81A1 GLY 1092 HA3 0.02 0.27 0.36 -0.51 4.01 4.15 3i81A1 MET 1093 H -0.21 0.49 -0.19 -0.55 8.47 8.02 3i81A1 MET 1093 HA -0.28 0.04 0.48 -0.75 4.52 4.01 3i81A1 MET 1093 HB2 -1.13 0.10 0.14 -0.04 2.15 1.22 3i81A1 MET 1093 HB3 -2.04 -0.08 0.00 -0.04 2.03 -0.12 3i81A1 MET 1093 HG2 -0.27 0.19 0.01 -0.04 2.63 2.52 3i81A1 MET 1093 HG3 -0.47 -0.02 -0.05 -0.04 2.56 1.98 3i81A1 MET 1093 HE3 -0.08 -0.03 0.03 -0.04 2.10 1.98 3i81A1 ALA 1094 H -0.12 0.58 -0.08 -0.55 8.40 8.24 3i81A1 ALA 1094 HA 0.13 -0.06 0.47 -0.75 4.34 4.12 3i81A1 ALA 1094 HB3 0.35 0.02 0.05 -0.04 1.41 1.78 3i81A1 TYR 1095 H -0.06 0.42 -0.29 -0.55 8.29 7.81 3i81A1 TYR 1095 HA -1.59 0.06 0.42 -0.75 4.56 2.70 3i81A1 TYR 1095 HB2 -0.36 -0.08 0.11 -0.04 3.06 2.69 3i81A1 TYR 1095 HB3 -0.23 0.16 0.14 -0.04 2.98 3.01 3i81A1 TYR 1095 HD2 -0.23 0.01 -0.10 -0.04 7.15 6.79 3i81A1 TYR 1095 HE2 0.16 0.04 -0.04 -0.04 6.85 6.97 3i81A1 LEU 1096 H -0.10 0.40 -0.12 -0.55 8.37 8.00 3i81A1 LEU 1096 HA -0.18 0.08 0.37 -0.75 4.35 3.86 3i81A1 LEU 1096 HB2 -0.08 0.05 0.16 -0.04 1.64 1.72 3i81A1 LEU 1096 HB3 -0.04 -0.05 -0.08 -0.04 1.64 1.44 3i81A1 LEU 1096 HG -0.13 0.17 0.08 -0.04 1.64 1.72 3i81A1 LEU 1096 HD13 0.05 -0.03 -0.06 -0.04 0.93 0.84 3i81A1 LEU 1096 HD23 -0.76 0.00 -0.05 -0.04 0.89 0.03 3i81A1 ASN 1097 H -0.07 0.48 -0.13 -0.55 8.53 8.27 3i81A1 ASN 1097 HA 0.04 0.20 0.48 -0.75 4.76 4.73 3i81A1 ASN 1097 HB2 0.13 -0.05 0.17 -0.04 2.88 3.09 3i81A1 ASN 1097 HB3 0.08 0.05 0.20 -0.04 2.79 3.08 3i81A1 ASN 1097 HD21 0.00 -0.03 0.03 -0.04 7.03 6.99 3i81A1 ASN 1097 HD22 0.03 0.06 0.09 -0.04 7.74 7.88 3i81A1 ALA 1098 H -0.16 0.42 -0.20 -0.55 8.40 7.92 3i81A1 ALA 1098 HA 0.01 0.01 0.49 -0.75 4.34 4.09 3i81A1 ALA 1098 HB3 -0.10 0.03 0.13 -0.04 1.41 1.43 3i81A1 ASN 1099 H -0.17 0.29 -0.40 -0.55 8.53 7.71 3i81A1 ASN 1099 HA -0.02 0.11 0.67 -0.75 4.76 4.76 3i81A1 ASN 1099 HB2 -0.07 0.03 0.13 -0.04 2.88 2.93 3i81A1 ASN 1099 HB3 0.25 -0.03 0.16 -0.04 2.79 3.13 3i81A1 ASN 1099 HD21 -1.12 -0.09 -0.03 -0.04 7.03 5.75 3i81A1 ASN 1099 HD22 -1.19 0.53 0.04 -0.04 7.74 7.07 3i81A1 LYS 1100 H 0.00 0.28 -0.63 -0.55 8.42 7.52 3i81A1 LYS 1100 HA -0.03 0.05 0.27 -0.75 4.32 3.85 3i81A1 LYS 1100 HB2 -0.12 0.14 0.07 -0.04 1.87 1.92 3i81A1 LYS 1100 HB3 -0.12 -0.09 0.19 -0.04 1.79 1.73 3i81A1 LYS 1100 HG2 -0.04 -0.06 0.02 -0.04 1.46 1.34 3i81A1 LYS 1100 HG3 -0.02 0.09 -0.16 -0.04 1.46 1.32 3i81A1 LYS 1100 HD2 -0.04 0.06 -0.10 -0.04 1.69 1.58 3i81A1 LYS 1100 HD3 -0.05 -0.06 -0.01 -0.04 1.68 1.52 3i81A1 LYS 1100 HE2 -0.01 -0.05 0.01 -0.04 2.99 2.90 3i81A1 LYS 1100 HE3 -0.00 0.10 -0.01 -0.04 2.99 3.03 3i81A1 PHE 1101 H 0.18 0.58 -0.07 -0.55 8.34 8.48 3i81A1 PHE 1101 HA -0.01 0.17 0.88 -0.75 4.62 4.91 3i81A1 PHE 1101 HB2 -0.01 0.10 -0.04 -0.04 3.15 3.15 3i81A1 PHE 1101 HB3 -0.06 -0.09 -0.22 -0.04 3.06 2.66 3i81A1 PHE 1101 HD2 0.06 0.06 -0.11 -0.04 7.28 7.24 3i81A1 PHE 1101 HE2 0.03 0.00 -0.01 -0.04 7.38 7.37 3i81A1 PHE 1101 HZ -0.01 -0.02 0.01 -0.04 7.32 7.26 3i81A1 VAL 1102 H 0.07 0.32 0.07 -0.55 8.24 8.15 3i81A1 VAL 1102 HA 0.10 0.02 0.62 -0.75 4.13 4.12 3i81A1 VAL 1102 HB 0.03 0.10 0.05 -0.04 2.12 2.25 3i81A1 VAL 1102 HG13 0.12 0.02 -0.41 -0.04 0.97 0.65 3i81A1 VAL 1102 HG23 0.01 0.02 -0.16 -0.04 0.95 0.79 3i81A1 HIS 1103 H 0.19 0.11 0.01 -0.55 8.41 8.17 3i81A1 HIS 1103 HA -0.12 0.17 0.38 -0.75 4.63 4.31 3i81A1 HIS 1103 HB2 0.02 0.06 0.06 -0.04 3.26 3.36 3i81A1 HIS 1103 HB3 0.07 -0.11 0.06 -0.04 3.20 3.18 3i81A1 HIS 1103 HD2 0.12 0.04 -0.05 -0.04 6.97 7.03 3i81A1 HIS 1103 HE1 0.11 0.13 -0.22 -0.04 7.75 7.73 3i81A1 ARG 1104 H 0.15 0.02 -0.11 -0.55 8.46 7.97 3i81A1 ARG 1104 HA -0.09 -0.03 0.25 -0.75 4.34 3.71 3i81A1 ARG 1104 HB2 -0.28 0.20 0.05 -0.04 1.90 1.83 3i81A1 ARG 1104 HB3 -0.90 0.02 0.06 -0.04 1.80 0.94 3i81A1 ARG 1104 HG2 -0.14 -0.14 -0.18 -0.04 1.67 1.17 3i81A1 ARG 1104 HG3 -0.13 0.20 -0.48 -0.04 1.67 1.21 3i81A1 ARG 1104 HD2 -0.58 0.00 -0.03 -0.04 3.22 2.57 3i81A1 ARG 1104 HD3 -0.05 -0.01 -0.03 -0.04 3.22 3.09 3i81A1 ASP 1105 H 0.45 0.12 -0.77 -0.55 8.40 7.66 3i81A1 ASP 1105 HA 0.12 0.24 0.65 -0.75 4.63 4.89 3i81A1 ASP 1105 HB2 0.05 0.07 -0.18 -0.04 2.71 2.61 3i81A1 ASP 1105 HB3 0.17 -0.04 0.05 -0.04 2.70 2.85 3i81A1 LEU 1106 H 0.16 0.05 -0.15 -0.55 8.37 7.89 3i81A1 LEU 1106 HA -0.29 0.06 0.46 -0.75 4.35 3.84 3i81A1 LEU 1106 HB2 -0.16 -0.09 0.05 -0.04 1.64 1.40 3i81A1 LEU 1106 HB3 0.18 0.03 0.08 -0.04 1.64 1.89 3i81A1 LEU 1106 HG 0.15 0.03 -0.33 -0.04 1.64 1.45 3i81A1 LEU 1106 HD13 -0.13 -0.00 -0.05 -0.04 0.93 0.70 3i81A1 LEU 1106 HD23 0.32 0.02 -0.06 -0.04 0.89 1.13 3i81A1 ALA 1107 H -0.07 0.30 0.22 -0.55 8.40 8.31 3i81A1 ALA 1107 HA 0.08 0.18 0.41 -0.75 4.34 4.25 3i81A1 ALA 1107 HB3 -0.70 0.04 -0.07 -0.04 1.41 0.64 3i81A1 ALA 1108 H 0.12 0.27 0.11 -0.55 8.40 8.36 3i81A1 ALA 1108 HA 0.05 0.13 0.44 -0.75 4.34 4.20 3i81A1 ALA 1108 HB3 0.09 0.05 0.00 -0.04 1.41 1.51 3i81A1 ARG 1109 H -0.19 0.17 -0.12 -0.55 8.46 7.76 3i81A1 ARG 1109 HA -0.08 -0.05 0.45 -0.75 4.34 3.90 3i81A1 ARG 1109 HB2 -0.15 -0.02 0.11 -0.04 1.90 1.80 3i81A1 ARG 1109 HB3 -0.58 0.04 0.09 -0.04 1.80 1.30 3i81A1 ARG 1109 HG2 -0.37 -0.08 -0.05 -0.04 1.67 1.12 3i81A1 ARG 1109 HG3 -0.10 0.06 -0.25 -0.04 1.67 1.35 3i81A1 ARG 1109 HD2 0.00 -0.06 -0.03 -0.04 3.22 3.09 3i81A1 ARG 1109 HD3 -0.47 0.02 -0.01 -0.04 3.22 2.72 3i81A1 ASN 1110 H -0.06 0.23 -0.53 -0.55 8.53 7.62 3i81A1 ASN 1110 HA 0.05 0.16 0.73 -0.75 4.76 4.95 3i81A1 ASN 1110 HB2 0.02 -0.01 0.15 -0.04 2.88 3.00 3i81A1 ASN 1110 HB3 0.18 -0.01 0.14 -0.04 2.79 3.07 3i81A1 ASN 1110 HD21 0.10 -0.06 -0.04 -0.04 7.03 6.98 3i81A1 ASN 1110 HD22 0.02 0.51 0.08 -0.04 7.74 8.31 3i81A1 CYS 1111 H 0.01 0.32 -0.15 -0.55 8.50 8.13 3i81A1 CYS 1111 HA 0.01 0.10 0.98 -0.75 4.58 4.91 3i81A1 CYS 1111 HB2 0.03 -0.01 0.21 -0.04 2.97 3.16 3i81A1 CYS 1111 HB3 0.03 0.06 0.07 -0.04 2.97 3.08 3i81A1 MET 1112 H -0.01 0.72 0.29 -0.55 8.47 8.93 3i81A1 MET 1112 HA 0.00 0.21 0.95 -0.75 4.52 4.93 3i81A1 MET 1112 HB2 -0.04 -0.03 -0.11 -0.04 2.15 1.93 3i81A1 MET 1112 HB3 -0.04 0.05 -0.11 -0.04 2.03 1.89 3i81A1 MET 1112 HG2 -0.02 -0.10 -0.32 -0.04 2.63 2.15 3i81A1 MET 1112 HG3 -0.04 -0.02 -0.12 -0.04 2.56 2.34 3i81A1 MET 1112 HE3 -0.01 0.02 -0.10 -0.04 2.10 1.97 3i81A1 VAL 1113 H -0.04 0.78 0.09 -0.55 8.24 8.52 3i81A1 VAL 1113 HA -0.09 0.21 0.77 -0.75 4.13 4.27 3i81A1 VAL 1113 HB -0.19 0.06 -0.14 -0.04 2.12 1.81 3i81A1 VAL 1113 HG13 -0.46 0.06 -0.21 -0.04 0.97 0.32 3i81A1 VAL 1113 HG23 -0.13 -0.01 -0.29 -0.04 0.95 0.48 3i81A1 ALA 1114 H -0.09 0.65 0.05 -0.55 8.40 8.46 3i81A1 ALA 1114 HA -0.10 0.00 0.59 -0.75 4.34 4.08 3i81A1 ALA 1114 HB3 -0.07 -0.01 0.08 -0.04 1.41 1.36 3i81A1 GLU 1115 H -0.10 0.17 0.18 -0.55 8.60 8.30 3i81A1 GLU 1115 HA -0.23 0.14 0.40 -0.75 4.29 3.84 3i81A1 GLU 1115 HB2 -0.08 -0.02 0.15 -0.04 2.09 2.11 3i81A1 GLU 1115 HB3 -0.07 -0.02 0.15 -0.04 1.99 2.00 3i81A1 GLU 1115 HG2 -0.05 0.01 0.00 -0.04 2.34 2.27 3i81A1 GLU 1115 HG3 -0.08 0.04 -0.15 -0.04 2.34 2.10 3i81A1 ASP 1116 H -0.07 0.04 -0.13 -0.55 8.40 7.69 3i81A1 ASP 1116 HA 0.03 0.20 0.49 -0.75 4.63 4.59 3i81A1 ASP 1116 HB2 0.08 0.05 0.14 -0.04 2.71 2.94 3i81A1 ASP 1116 HB3 0.02 0.01 0.06 -0.04 2.70 2.75 3i81A1 PHE 1117 H -0.30 0.41 -0.80 -0.55 8.34 7.10 3i81A1 PHE 1117 HA -0.15 0.15 0.14 -0.75 4.62 4.00 3i81A1 PHE 1117 HB2 -0.02 0.13 0.06 -0.04 3.15 3.29 3i81A1 PHE 1117 HB3 -0.07 -0.04 0.12 -0.04 3.06 3.02 3i81A1 PHE 1117 HD2 -0.14 -0.01 -0.18 -0.04 7.28 6.91 3i81A1 PHE 1117 HE2 0.14 -0.00 -0.03 -0.04 7.38 7.45 3i81A1 PHE 1117 HZ 0.07 -0.01 -0.02 -0.04 7.32 7.32 3i81A1 THR 1118 H 0.04 -0.06 -0.46 -0.55 8.28 7.25 3i81A1 THR 1118 HA 0.11 0.06 0.40 -0.75 4.39 4.21 3i81A1 THR 1118 HB 0.01 -0.10 0.01 -0.04 4.32 4.20 3i81A1 THR 1118 HG23 0.15 0.04 -0.15 -0.04 1.22 1.22 3i81A1 VAL 1119 H 0.08 0.11 0.21 -0.55 8.24 8.09 3i81A1 VAL 1119 HA -0.00 0.32 0.86 -0.75 4.13 4.56 3i81A1 VAL 1119 HB 0.05 -0.05 0.15 -0.04 2.12 2.24 3i81A1 VAL 1119 HG13 0.03 -0.00 -0.08 -0.04 0.97 0.88 3i81A1 VAL 1119 HG23 0.02 0.02 -0.01 -0.04 0.95 0.95 3i81A1 LYS 1120 H -0.00 0.63 0.30 -0.55 8.42 8.79 3i81A1 LYS 1120 HA 0.06 0.22 0.67 -0.75 4.32 4.52 3i81A1 LYS 1120 HB2 -0.06 -0.05 -0.24 -0.04 1.87 1.47 3i81A1 LYS 1120 HB3 -0.06 -0.04 -0.47 -0.04 1.79 1.18 3i81A1 LYS 1120 HG2 -0.06 0.05 -0.10 -0.04 1.46 1.31 3i81A1 LYS 1120 HG3 -0.05 -0.06 -0.64 -0.04 1.46 0.67 3i81A1 LYS 1120 HD2 -0.13 -0.09 -0.28 -0.04 1.69 1.15 3i81A1 LYS 1120 HD3 -0.21 0.10 -0.32 -0.04 1.68 1.21 3i81A1 LYS 1120 HE2 -0.30 -0.03 -0.12 -0.04 2.99 2.49 3i81A1 LYS 1120 HE3 -0.16 -0.12 -0.13 -0.04 2.99 2.53 3i81A1 ILE 1121 H -0.01 0.68 0.29 -0.55 8.25 8.65 3i81A1 ILE 1121 HA -0.00 0.02 0.65 -0.75 4.18 4.09 3i81A1 ILE 1121 HB -0.06 -0.04 0.27 -0.04 1.89 2.02 3i81A1 ILE 1121 HG12 -0.01 0.18 0.21 -0.04 1.49 1.83 3i81A1 ILE 1121 HG13 -0.04 -0.04 -0.12 -0.04 1.21 0.97 3i81A1 ILE 1121 HG23 0.14 0.04 -0.02 -0.04 0.93 1.06 3i81A1 ILE 1121 HD13 -0.04 0.03 0.01 -0.04 0.88 0.84 3i81A1 GLY 1122 H -0.00 0.45 0.43 -0.55 8.43 8.77 3i81A1 GLY 1122 HA2 -0.09 -0.03 0.33 -0.51 4.01 3.71 3i81A1 GLY 1122 HA3 -0.04 0.06 0.14 -0.51 4.01 3.66 3i81A1 ASP 1123 H -0.12 0.06 0.06 -0.55 8.40 7.85 3i81A1 ASP 1123 HA -0.45 0.12 0.48 -0.75 4.63 4.03 3i81A1 ASP 1123 HB2 -0.13 0.00 0.05 -0.04 2.71 2.59 3i81A1 ASP 1123 HB3 -0.08 -0.04 0.00 -0.04 2.70 2.54 3i81A1 PHE 1124 H -0.39 0.15 0.13 -0.55 8.34 7.68 3i81A1 PHE 1124 HA -0.04 0.05 0.55 -0.75 4.62 4.42 3i81A1 PHE 1124 HB2 -0.05 0.04 0.08 -0.04 3.15 3.18 3i81A1 PHE 1124 HB3 -0.09 0.02 0.05 -0.04 3.06 3.00 3i81A1 PHE 1124 HD2 -0.12 -0.01 -0.03 -0.04 7.28 7.07 3i81A1 PHE 1124 HE2 -0.07 -0.02 -0.07 -0.04 7.38 7.18 3i81A1 PHE 1124 HZ -0.40 -0.03 -0.06 -0.04 7.32 6.79 3i81A1 GLY 1125 H 0.13 0.16 0.16 -0.55 8.43 8.33 3i81A1 GLY 1125 HA2 0.03 0.03 0.32 -0.51 4.01 3.88 3i81A1 GLY 1125 HA3 0.06 0.11 0.40 -0.51 4.01 4.08 3i81A1 MET 1126 H 0.06 0.23 -0.39 -0.55 8.47 7.82 3i81A1 MET 1126 HA 0.04 0.10 0.62 -0.75 4.52 4.52 3i81A1 MET 1126 HB2 0.01 0.12 -0.11 -0.04 2.15 2.14 3i81A1 MET 1126 HB3 0.02 -0.01 0.05 -0.04 2.03 2.05 3i81A1 MET 1126 HG2 0.02 0.14 -0.41 -0.04 2.63 2.35 3i81A1 MET 1126 HG3 0.00 -0.05 -0.12 -0.04 2.56 2.35 3i81A1 MET 1126 HE3 0.05 0.01 0.00 -0.04 2.10 2.12 3i81A1 THR 1127 H 0.05 -0.06 -0.33 -0.55 8.28 7.38 3i81A1 THR 1127 HA 0.10 0.09 0.28 -0.75 4.39 4.10 3i81A1 THR 1127 HB 0.04 0.04 -0.15 -0.04 4.32 4.21 3i81A1 THR 1127 HG23 0.21 -0.00 -0.10 -0.04 1.22 1.29 3i81A1 ARG 1128 H 0.25 0.07 0.11 -0.55 8.46 8.33 3i81A1 ARG 1128 HA 0.10 -0.06 0.30 -0.75 4.34 3.93 3i81A1 ASP 1129 H -0.06 0.16 0.11 -0.55 8.40 8.07 3i81A1 ASP 1129 HA -0.02 0.08 0.29 -0.75 4.63 4.23 3i81A1 ILE 1130 H -0.27 0.18 -0.14 -0.55 8.25 7.47 3i81A1 ILE 1130 HA -0.11 0.19 0.65 -0.75 4.18 4.15 3i81A1 TYR 1131 H -0.02 0.06 -0.36 -0.55 8.29 7.42 3i81A1 TYR 1131 HA 0.08 0.24 0.85 -0.75 4.56 4.98 3i81A1 TYR 1131 HB2 0.09 -0.01 0.08 -0.04 3.06 3.17 3i81A1 TYR 1131 HB3 0.04 0.02 0.12 -0.04 2.98 3.12 3i81A1 TYR 1131 HD2 0.05 -0.00 0.00 -0.04 7.15 7.16 3i81A1 TYR 1131 HE2 0.05 0.09 -0.03 -0.04 6.85 6.91 3i81A1 GLU 1132 H 0.12 0.24 -0.23 -0.55 8.60 8.18 3i81A1 GLU 1132 HA 0.21 0.12 0.35 -0.75 4.29 4.21 3i81A1 GLU 1132 HB2 0.09 0.00 0.01 -0.04 2.09 2.15 3i81A1 GLU 1132 HB3 0.09 0.05 0.03 -0.04 1.99 2.12 3i81A1 GLU 1132 HG2 0.03 0.02 0.01 -0.04 2.34 2.36 3i81A1 GLU 1132 HG3 0.05 -0.04 -0.03 -0.04 2.34 2.27 3i81A1 THR 1133 H 0.17 0.07 -0.18 -0.55 8.28 7.79 3i81A1 THR 1133 HA 0.15 0.13 0.43 -0.75 4.39 4.35 3i81A1 THR 1133 HB 0.13 0.05 0.06 -0.04 4.32 4.51 3i81A1 THR 1133 HG23 0.10 -0.00 0.03 -0.04 1.22 1.30 3i81A1 ASP 1134 H 0.18 0.20 -0.56 -0.55 8.40 7.67 3i81A1 ASP 1134 HA 0.24 0.08 0.45 -0.75 4.63 4.65 3i81A1 ASP 1134 HB2 -0.18 0.20 0.02 -0.04 2.71 2.71 3i81A1 ASP 1134 HB3 -0.60 -0.05 0.08 -0.04 2.70 2.08 3i81A1 TYR 1135 H 0.23 0.39 -0.48 -0.55 8.29 7.88 3i81A1 TYR 1135 HA 0.17 0.16 0.80 -0.75 4.56 4.94 3i81A1 TYR 1135 HB2 0.08 0.04 -0.02 -0.04 3.06 3.12 3i81A1 TYR 1135 HB3 0.08 0.11 -0.15 -0.04 2.98 2.98 3i81A1 TYR 1135 HD2 0.06 0.02 -0.33 -0.04 7.15 6.86 3i81A1 TYR 1135 HE2 -0.00 -0.03 -0.14 -0.04 6.85 6.63 3i81A1 TYR 1136 H 0.31 0.62 0.27 -0.55 8.29 8.94 3i81A1 TYR 1136 HA 0.10 0.10 0.91 -0.75 4.56 4.92 3i81A1 TYR 1136 HB2 0.08 0.01 -0.06 -0.04 3.06 3.06 3i81A1 TYR 1136 HB3 0.09 -0.02 0.09 -0.04 2.98 3.10 3i81A1 TYR 1136 HD2 0.05 0.01 0.00 -0.04 7.15 7.17 3i81A1 TYR 1136 HE2 0.02 -0.02 -0.03 -0.04 6.85 6.79 3i81A1 ARG 1137 H -0.23 0.14 0.32 -0.55 8.46 8.13 3i81A1 ARG 1137 HA -0.12 0.18 3.99 -0.75 4.34 7.65 3i81A1 ARG 1137 HB2 -0.08 0.05 -0.36 -0.04 1.90 1.47 3i81A1 ARG 1137 HB3 -0.19 -0.02 0.04 -0.04 1.80 1.58 3i81A1 LEU 1143 HA -0.01 -0.03 0.20 -0.75 4.35 3.76 3i81A1 LEU 1143 HB2 -0.01 -0.09 0.18 -0.04 1.64 1.68 3i81A1 LEU 1143 HB3 0.02 0.05 0.24 -0.04 1.64 1.92 3i81A1 LEU 1143 HG -0.01 -0.04 0.04 -0.04 1.64 1.59 3i81A1 LEU 1143 HD13 0.02 0.00 -0.03 -0.04 0.93 0.88 3i81A1 LEU 1143 HD23 -0.00 0.00 0.03 -0.04 0.89 0.88 3i81A1 LEU 1144 H 0.18 0.40 0.02 -0.55 8.37 8.42 3i81A1 LEU 1144 HA 0.24 0.25 0.93 -0.75 4.35 5.02 3i81A1 LEU 1144 HB2 0.18 0.03 0.05 -0.04 1.64 1.85 3i81A1 LEU 1144 HB3 0.23 -0.01 -0.08 -0.04 1.64 1.73 3i81A1 LEU 1144 HG 0.13 -0.05 -0.37 -0.04 1.64 1.31 3i81A1 LEU 1144 HD13 0.11 -0.00 -0.06 -0.04 0.93 0.94 3i81A1 LEU 1144 HD23 0.30 0.02 -0.03 -0.04 0.89 1.14 3i81A1 PRO 1145 HA 0.01 0.34 0.82 -0.51 4.44 5.10 3i81A1 PRO 1145 HB2 0.08 -0.08 0.16 -0.04 2.28 2.40 3i81A1 PRO 1145 HB3 -0.49 0.07 0.05 -0.04 2.02 1.62 3i81A1 PRO 1145 HG2 0.19 0.04 0.07 -0.04 2.03 2.29 3i81A1 PRO 1145 HG3 0.18 0.03 0.05 -0.04 2.03 2.25 3i81A1 PRO 1145 HD2 0.26 0.09 0.06 -0.04 3.68 4.05 3i81A1 PRO 1145 HD3 0.24 0.20 0.18 -0.04 3.65 4.23 3i81A1 VAL 1146 H 0.21 0.39 -0.04 -0.55 8.24 8.25 3i81A1 VAL 1146 HA 0.14 0.04 0.21 -0.75 4.13 3.77 3i81A1 VAL 1146 HB 0.03 0.03 -0.04 -0.04 2.12 2.09 3i81A1 VAL 1146 HG13 0.22 0.03 -0.03 -0.04 0.97 1.14 3i81A1 VAL 1146 HG23 0.06 0.01 -0.02 -0.04 0.95 0.96 3i81A1 ARG 1147 H 0.24 0.14 -0.23 -0.55 8.46 8.05 3i81A1 ARG 1147 HA -0.02 0.11 0.38 -0.75 4.34 4.06 3i81A1 ARG 1147 HB2 -0.14 -0.02 -0.01 -0.04 1.90 1.69 3i81A1 ARG 1147 HB3 -0.42 0.01 0.03 -0.04 1.80 1.38 3i81A1 ARG 1147 HG2 -0.00 0.05 -0.08 -0.04 1.67 1.59 3i81A1 ARG 1147 HG3 0.03 -0.14 -0.07 -0.04 1.67 1.46 3i81A1 ARG 1147 HD2 0.12 -0.06 -0.04 -0.04 3.22 3.20 3i81A1 ARG 1147 HD3 -0.05 0.26 -0.05 -0.04 3.22 3.33 3i81A1 TRP 1148 H 0.50 0.42 -0.29 -0.55 7.97 8.05 3i81A1 TRP 1148 HA 0.24 0.12 0.73 -0.75 4.62 4.96 3i81A1 TRP 1148 HB2 0.10 0.10 0.05 -0.04 3.23 3.43 3i81A1 TRP 1148 HB3 0.18 0.01 0.11 -0.04 3.23 3.49 3i81A1 TRP 1148 HD1 0.14 0.11 0.10 -0.04 7.22 7.52 3i81A1 TRP 1148 HE1 0.08 -0.14 -0.04 -0.04 10.20 10.06 3i81A1 TRP 1148 HE3 -0.03 0.01 -0.10 -0.04 7.59 7.43 3i81A1 TRP 1148 HZ2 0.02 -0.02 -0.02 -0.04 7.44 7.37 3i81A1 TRP 1148 HZ3 -0.05 0.03 0.00 -0.04 7.13 7.07 3i81A1 TRP 1148 HH2 -0.01 0.00 -0.03 -0.04 7.19 7.11 3i81A1 MET 1149 H 0.23 0.25 -0.23 -0.55 8.47 8.17 3i81A1 MET 1149 HA 0.20 0.02 0.62 -0.75 4.52 4.61 3i81A1 MET 1149 HB2 0.07 0.10 -0.00 -0.04 2.15 2.27 3i81A1 MET 1149 HB3 -0.05 -0.03 -0.12 -0.04 2.03 1.78 3i81A1 MET 1149 HG2 0.41 -0.06 -0.10 -0.04 2.63 2.84 3i81A1 MET 1149 HG3 0.32 0.11 -0.23 -0.04 2.56 2.71 3i81A1 MET 1149 HE3 0.09 -0.02 -0.26 -0.04 2.10 1.87 3i81A1 SER 1150 H -0.23 -0.00 0.17 -0.55 8.46 7.85 3i81A1 SER 1150 HA -2.46 0.26 0.43 -0.75 4.49 1.97 3i81A1 SER 1150 HB2 -0.51 0.12 0.16 -0.04 3.95 3.68 3i81A1 SER 1150 HB3 -0.22 0.06 0.23 -0.04 3.93 3.96 3i81A1 PRO 1151 HA -0.43 0.11 0.35 -0.51 4.44 3.96 3i81A1 PRO 1151 HB2 -0.90 -0.01 0.06 -0.04 2.28 1.40 3i81A1 PRO 1151 HB3 -0.45 0.11 0.06 -0.04 2.02 1.70 3i81A1 PRO 1151 HG2 -0.98 0.07 0.10 -0.04 2.03 1.19 3i81A1 PRO 1151 HG3 -0.69 0.19 0.03 -0.04 2.03 1.52 3i81A1 PRO 1151 HD2 -0.87 0.08 0.21 -0.04 3.68 3.07 3i81A1 PRO 1151 HD3 -2.50 0.19 0.20 -0.04 3.65 1.50 3i81A1 GLU 1152 H -0.42 0.16 -0.13 -0.55 8.60 7.66 3i81A1 GLU 1152 HA -0.19 0.12 0.52 -0.75 4.29 3.98 3i81A1 GLU 1152 HB2 -0.13 -0.01 0.09 -0.04 2.09 2.00 3i81A1 GLU 1152 HB3 -0.18 0.08 0.12 -0.04 1.99 1.97 3i81A1 GLU 1152 HG2 -0.19 0.04 -0.02 -0.04 2.34 2.13 3i81A1 GLU 1152 HG3 -0.08 -0.02 -0.01 -0.04 2.34 2.19 3i81A1 SER 1153 H -0.33 0.12 -0.20 -0.55 8.46 7.50 3i81A1 SER 1153 HA -0.45 0.02 0.43 -0.75 4.49 3.73 3i81A1 SER 1153 HB2 -0.33 0.07 0.05 -0.04 3.95 3.70 3i81A1 SER 1153 HB3 -0.92 0.04 -0.07 -0.04 3.93 2.93 3i81A1 LEU 1154 H -0.26 0.39 -0.29 -0.55 8.37 7.66 3i81A1 LEU 1154 HA -0.08 0.05 0.41 -0.75 4.35 3.97 3i81A1 LEU 1154 HB2 -0.17 0.13 0.04 -0.04 1.64 1.60 3i81A1 LEU 1154 HB3 -0.09 -0.04 0.03 -0.04 1.64 1.50 3i81A1 LEU 1154 HG -0.18 -0.01 -0.15 -0.04 1.64 1.26 3i81A1 LEU 1154 HD13 -0.20 0.03 -0.13 -0.04 0.93 0.58 3i81A1 LEU 1154 HD23 -0.02 -0.00 -0.04 -0.04 0.89 0.79 3i81A1 LYS 1155 H -0.16 0.13 -0.42 -0.55 8.42 7.42 3i81A1 LYS 1155 HA -0.06 0.09 0.58 -0.75 4.32 4.18 3i81A1 LYS 1155 HB2 -0.11 0.01 0.25 -0.04 1.87 1.98 3i81A1 LYS 1155 HB3 -0.06 -0.05 -0.00 -0.04 1.79 1.63 3i81A1 LYS 1155 HG2 -0.04 -0.04 0.02 -0.04 1.46 1.37 3i81A1 LYS 1155 HG3 -0.08 0.10 0.02 -0.04 1.46 1.46 3i81A1 LYS 1155 HD2 -0.06 -0.04 -0.04 -0.04 1.69 1.51 3i81A1 LYS 1155 HD3 -0.02 -0.06 -0.00 -0.04 1.68 1.56 3i81A1 LYS 1155 HE2 0.01 -0.04 -0.00 -0.04 2.99 2.92 3i81A1 LYS 1155 HE3 0.03 0.07 0.03 -0.04 2.99 3.08 3i81A1 ASP 1156 H -0.12 0.51 0.19 -0.55 8.40 8.44 3i81A1 ASP 1156 HA -0.05 0.25 0.95 -0.75 4.63 5.03 3i81A1 ASP 1156 HB2 -0.04 -0.00 0.14 -0.04 2.71 2.76 3i81A1 ASP 1156 HB3 -0.05 -0.01 -0.01 -0.04 2.70 2.59 3i81A1 GLY 1157 H -0.16 0.28 -0.04 -0.55 8.43 7.95 3i81A1 GLY 1157 HA2 -0.20 0.20 0.32 -0.51 4.01 3.82 3i81A1 GLY 1157 HA3 -0.04 0.06 0.45 -0.51 4.01 3.97 3i81A1 VAL 1158 H -0.21 0.05 -0.21 -0.55 8.24 7.32 3i81A1 VAL 1158 HA -0.01 0.17 0.74 -0.75 4.13 4.28 3i81A1 VAL 1158 HB -0.08 -0.06 -0.01 -0.04 2.12 1.93 3i81A1 VAL 1158 HG13 0.01 -0.02 -0.16 -0.04 0.97 0.76 3i81A1 VAL 1158 HG23 -0.02 0.05 -0.13 -0.04 0.95 0.81 3i81A1 PHE 1159 H 0.21 0.29 0.16 -0.55 8.34 8.44 3i81A1 PHE 1159 HA 0.03 0.05 0.88 -0.75 4.62 4.82 3i81A1 PHE 1159 HB2 0.03 0.06 0.07 -0.04 3.15 3.27 3i81A1 PHE 1159 HB3 0.06 -0.08 0.01 -0.04 3.06 3.00 3i81A1 PHE 1159 HD2 0.05 -0.03 -0.02 -0.04 7.28 7.24 3i81A1 PHE 1159 HE2 0.05 0.06 -0.05 -0.04 7.38 7.40 3i81A1 PHE 1159 HZ 0.06 0.02 -0.07 -0.04 7.32 7.29 3i81A1 THR 1160 H 0.15 0.06 0.20 -0.55 8.28 8.14 3i81A1 THR 1160 HA 0.02 0.31 0.75 -0.75 4.39 4.72 3i81A1 THR 1160 HB -0.24 -0.03 0.20 -0.04 4.32 4.21 3i81A1 THR 1160 HG23 0.05 0.05 -0.18 -0.04 1.22 1.10 3i81A1 THR 1161 H -0.21 0.29 0.18 -0.55 8.28 7.99 3i81A1 THR 1161 HA 0.13 0.07 0.59 -0.75 4.39 4.42 3i81A1 THR 1161 HB -0.02 0.13 0.16 -0.04 4.32 4.55 3i81A1 THR 1161 HG23 -0.30 0.03 0.02 -0.04 1.22 0.93 3i81A1 TYR 1162 H -0.32 0.06 -0.14 -0.55 8.29 7.35 3i81A1 TYR 1162 HA 0.01 0.21 0.47 -0.75 4.56 4.50 3i81A1 TYR 1162 HB2 0.04 -0.08 0.02 -0.04 3.06 3.00 3i81A1 TYR 1162 HB3 0.04 0.31 0.13 -0.04 2.98 3.42 3i81A1 TYR 1162 HD2 0.01 0.03 -0.04 -0.04 7.15 7.12 3i81A1 TYR 1162 HE2 0.02 0.03 -0.02 -0.04 6.85 6.83 3i81A1 SER 1163 H 0.18 0.02 -0.18 -0.55 8.46 7.93 3i81A1 SER 1163 HA 0.23 0.18 0.62 -0.75 4.49 4.76 3i81A1 SER 1163 HB2 0.15 0.03 0.18 -0.04 3.95 4.28 3i81A1 SER 1163 HB3 0.07 0.02 0.18 -0.04 3.93 4.16 3i81A1 ASP 1164 H 0.24 0.23 -0.25 -0.55 8.40 8.07 3i81A1 ASP 1164 HA 0.35 0.03 0.49 -0.75 4.63 4.75 3i81A1 ASP 1164 HB2 0.37 0.18 0.24 -0.04 2.71 3.45 3i81A1 ASP 1164 HB3 0.53 0.01 0.04 -0.04 2.70 3.24 3i81A1 VAL 1165 H 0.12 0.30 -0.23 -0.55 8.24 7.88 3i81A1 VAL 1165 HA -0.20 -0.04 0.45 -0.75 4.13 3.59 3i81A1 VAL 1165 HB -0.00 0.18 0.22 -0.04 2.12 2.47 3i81A1 VAL 1165 HG13 -0.11 0.06 -0.05 -0.04 0.97 0.84 3i81A1 VAL 1165 HG23 -0.86 0.06 0.06 -0.04 0.95 0.17 3i81A1 TRP 1166 H 0.41 0.24 -0.17 -0.55 7.97 7.90 3i81A1 TRP 1166 HA 0.28 0.27 0.37 -0.75 4.62 4.78 3i81A1 TRP 1166 HB2 0.15 0.08 0.18 -0.04 3.23 3.61 3i81A1 TRP 1166 HB3 0.18 0.04 0.20 -0.04 3.23 3.62 3i81A1 TRP 1166 HD1 0.21 0.19 -0.59 -0.04 7.22 6.99 3i81A1 TRP 1166 HE1 -0.06 0.05 -0.36 -0.04 10.20 9.79 3i81A1 TRP 1166 HE3 0.12 0.13 0.01 -0.04 7.59 7.82 3i81A1 TRP 1166 HZ2 -0.25 0.00 -0.04 -0.04 7.44 7.11 3i81A1 TRP 1166 HZ3 0.03 0.14 -0.33 -0.04 7.13 6.93 3i81A1 TRP 1166 HH2 -0.12 0.11 -0.01 -0.04 7.19 7.13 3i81A1 SER 1167 H 0.54 0.32 -0.19 -0.55 8.46 8.58 3i81A1 SER 1167 HA 0.56 0.14 0.47 -0.75 4.49 4.90 3i81A1 SER 1167 HB2 0.40 -0.03 0.20 -0.04 3.95 4.47 3i81A1 SER 1167 HB3 0.40 0.22 0.11 -0.04 3.93 4.62 3i81A1 PHE 1168 H 0.47 0.45 -0.26 -0.55 8.34 8.44 3i81A1 PHE 1168 HA 0.21 -0.08 0.35 -0.75 4.62 4.35 3i81A1 PHE 1168 HB2 0.48 -0.02 0.08 -0.04 3.15 3.65 3i81A1 PHE 1168 HB3 0.17 0.26 0.18 -0.04 3.06 3.62 3i81A1 PHE 1168 HD2 0.09 0.05 -0.13 -0.04 7.28 7.25 3i81A1 PHE 1168 HE2 0.03 -0.01 -0.03 -0.04 7.38 7.33 3i81A1 PHE 1168 HZ 0.04 0.01 -0.04 -0.04 7.32 7.28 3i81A1 GLY 1169 H 0.15 0.56 -0.23 -0.55 8.43 8.37 3i81A1 GLY 1169 HA2 -0.38 -0.04 0.41 -0.51 4.01 3.49 3i81A1 GLY 1169 HA3 -0.55 0.20 0.31 -0.51 4.01 3.45 3i81A1 VAL 1170 H 0.29 0.43 -0.25 -0.55 8.24 8.16 3i81A1 VAL 1170 HA 0.38 0.01 0.45 -0.75 4.13 4.22 3i81A1 VAL 1170 HB 0.25 0.12 0.14 -0.04 2.12 2.60 3i81A1 VAL 1170 HG13 -0.62 -0.01 0.03 -0.04 0.97 0.32 3i81A1 VAL 1170 HG23 0.07 0.08 0.03 -0.04 0.95 1.09 3i81A1 VAL 1171 H 0.17 0.46 -0.21 -0.55 8.24 8.11 3i81A1 VAL 1171 HA 0.24 -0.10 0.41 -0.75 4.13 3.93 3i81A1 VAL 1171 HB -0.13 0.22 0.11 -0.04 2.12 2.28 3i81A1 VAL 1171 HG13 0.03 -0.04 -0.14 -0.04 0.97 0.77 3i81A1 VAL 1171 HG23 0.21 0.03 -0.19 -0.04 0.95 0.96 3i81A1 LEU 1172 H -0.20 0.55 -0.16 -0.55 8.37 8.01 3i81A1 LEU 1172 HA -0.14 -0.02 0.35 -0.75 4.35 3.79 3i81A1 LEU 1172 HB2 -0.20 0.23 0.13 -0.04 1.64 1.76 3i81A1 LEU 1172 HB3 -0.15 -0.06 0.01 -0.04 1.64 1.40 3i81A1 LEU 1172 HG -0.76 0.26 0.05 -0.04 1.64 1.15 3i81A1 LEU 1172 HD13 -0.22 -0.00 -0.09 -0.04 0.93 0.57 3i81A1 LEU 1172 HD23 -0.31 -0.03 -0.02 -0.04 0.89 0.48 3i81A1 TRP 1173 H 0.27 0.44 -0.23 -0.55 7.97 7.91 3i81A1 TRP 1173 HA 0.06 0.01 0.38 -0.75 4.62 4.31 3i81A1 TRP 1173 HB2 0.37 0.07 0.11 -0.04 3.23 3.75 3i81A1 TRP 1173 HB3 0.10 0.16 0.14 -0.04 3.23 3.60 3i81A1 TRP 1173 HD1 0.40 0.02 -0.04 -0.04 7.22 7.57 3i81A1 TRP 1173 HE1 -0.01 0.29 -0.03 -0.04 10.20 10.41 3i81A1 TRP 1173 HE3 -0.08 0.10 -0.32 -0.04 7.59 7.25 3i81A1 TRP 1173 HZ2 -0.13 -0.04 -0.04 -0.04 7.44 7.19 3i81A1 TRP 1173 HZ3 -0.12 0.30 -0.46 -0.04 7.13 6.82 3i81A1 TRP 1173 HH2 -0.12 0.05 -0.27 -0.04 7.19 6.80 3i81A1 GLU 1174 H 0.31 0.50 -0.21 -0.55 8.60 8.64 3i81A1 GLU 1174 HA 0.14 0.02 0.43 -0.75 4.29 4.12 3i81A1 GLU 1174 HB2 0.22 0.15 0.22 -0.04 2.09 2.64 3i81A1 GLU 1174 HB3 0.18 -0.12 0.03 -0.04 1.99 2.04 3i81A1 GLU 1174 HG2 0.41 0.11 0.02 -0.04 2.34 2.83 3i81A1 GLU 1174 HG3 0.43 0.26 0.05 -0.04 2.34 3.03 3i81A1 ILE 1175 H 0.03 0.53 -0.13 -0.55 8.25 8.12 3i81A1 ILE 1175 HA -0.00 0.00 0.45 -0.75 4.18 3.88 3i81A1 ILE 1175 HB -0.04 0.14 0.18 -0.04 1.89 2.13 3i81A1 ILE 1175 HG12 0.04 -0.04 0.00 -0.04 1.49 1.45 3i81A1 ILE 1175 HG13 0.03 0.06 0.04 -0.04 1.21 1.29 3i81A1 ILE 1175 HG23 -0.01 -0.00 -0.04 -0.04 0.93 0.83 3i81A1 ILE 1175 HD13 -0.04 -0.03 -0.12 -0.04 0.88 0.65 3i81A1 ALA 1176 H -0.12 0.48 -0.11 -0.55 8.40 8.11 3i81A1 ALA 1176 HA -0.13 0.07 0.39 -0.75 4.34 3.91 3i81A1 ALA 1176 HB3 -0.18 -0.01 0.06 -0.04 1.41 1.24 3i81A1 THR 1177 H -0.35 0.26 -0.34 -0.55 8.28 7.29 3i81A1 THR 1177 HA -0.34 0.17 0.78 -0.75 4.39 4.24 3i81A1 THR 1177 HB -0.53 -0.06 0.09 -0.04 4.32 3.77 3i81A1 THR 1177 HG23 -1.48 -0.01 -0.04 -0.04 1.22 -0.35 3i81A1 LEU 1178 H -0.14 0.24 -0.28 -0.55 8.37 7.64 3i81A1 LEU 1178 HA -0.06 0.01 0.31 -0.75 4.35 3.85 3i81A1 LEU 1178 HB2 -0.08 0.08 0.01 -0.04 1.64 1.60 3i81A1 LEU 1178 HB3 -0.06 0.14 0.11 -0.04 1.64 1.78 3i81A1 LEU 1178 HG -0.10 -0.01 -0.15 -0.04 1.64 1.34 3i81A1 LEU 1178 HD13 -0.08 -0.01 -0.14 -0.04 0.93 0.65 3i81A1 LEU 1178 HD23 -0.09 0.03 0.08 -0.04 0.89 0.87 3i81A1 ALA 1179 H -0.02 0.75 0.11 -0.55 8.40 8.69 3i81A1 ALA 1179 HA 0.11 -0.07 0.29 -0.75 4.34 3.92 3i81A1 ALA 1179 HB3 0.06 -0.01 0.01 -0.04 1.41 1.43 3i81A1 GLU 1180 H -0.04 0.03 -0.25 -0.55 8.60 7.79 3i81A1 GLU 1180 HA 0.08 0.12 0.47 -0.75 4.29 4.21 3i81A1 GLU 1180 HB2 -0.20 -0.06 -0.04 -0.04 2.09 1.75 3i81A1 GLU 1180 HB3 0.17 -0.02 -0.08 -0.04 1.99 2.03 3i81A1 GLU 1180 HG2 0.00 -0.04 0.02 -0.04 2.34 2.28 3i81A1 GLU 1180 HG3 -0.09 0.37 -0.05 -0.04 2.34 2.52 3i81A1 GLN 1181 H 0.14 0.10 0.08 -0.55 8.47 8.25 3i81A1 GLN 1181 HA 0.15 0.12 0.45 -0.75 4.36 4.33 3i81A1 GLN 1181 HB2 0.09 -0.07 0.11 -0.04 2.15 2.24 3i81A1 GLN 1181 HB3 0.06 0.12 -0.08 -0.04 2.02 2.08 3i81A1 GLN 1181 HG2 0.13 0.00 0.01 -0.04 2.40 2.51 3i81A1 GLN 1181 HG3 0.11 -0.00 -0.01 -0.04 2.39 2.45 3i81A1 GLN 1181 HE21 0.28 -0.06 -0.20 -0.04 6.97 6.94 3i81A1 GLN 1181 HE22 0.15 0.05 -0.10 -0.04 7.69 7.75 3i81A1 PRO 1182 HA -1.16 -0.04 0.44 -0.51 4.44 3.17 3i81A1 PRO 1182 HB2 -0.74 0.09 0.02 -0.04 2.28 1.60 3i81A1 PRO 1182 HB3 -1.30 0.02 0.07 -0.04 2.02 0.76 3i81A1 PRO 1182 HG2 -1.77 0.02 -0.02 -0.04 2.03 0.23 3i81A1 PRO 1182 HG3 -0.51 0.06 0.02 -0.04 2.03 1.56 3i81A1 PRO 1182 HD2 -0.54 0.04 0.12 -0.04 3.68 3.26 3i81A1 PRO 1182 HD3 -0.07 0.21 0.23 -0.04 3.65 3.98 3i81A1 TYR 1183 H -0.81 0.08 0.14 -0.55 8.29 7.15 3i81A1 TYR 1183 HA -0.26 -0.04 0.28 -0.75 4.56 3.78 3i81A1 TYR 1183 HB2 -0.22 0.17 0.08 -0.04 3.06 3.04 3i81A1 TYR 1183 HB3 -0.28 -0.06 0.04 -0.04 2.98 2.64 3i81A1 TYR 1183 HD2 -0.28 0.05 -0.26 -0.04 7.15 6.62 3i81A1 TYR 1183 HE2 -0.13 0.16 -0.20 -0.04 6.85 6.64 3i81A1 GLN 1184 H -0.05 0.14 -0.06 -0.55 8.47 7.95 3i81A1 GLN 1184 HA 0.01 0.10 0.21 -0.75 4.36 3.92 3i81A1 GLN 1184 HB2 0.08 0.15 0.13 -0.04 2.15 2.46 3i81A1 GLN 1184 HB3 0.03 -0.08 0.05 -0.04 2.02 1.97 3i81A1 GLN 1184 HG2 0.03 -0.01 -0.07 -0.04 2.40 2.31 3i81A1 GLN 1184 HG3 0.06 -0.02 0.06 -0.04 2.39 2.45 3i81A1 GLN 1184 HE21 0.02 0.02 -0.01 -0.04 6.97 6.96 3i81A1 GLN 1184 HE22 0.02 -0.01 -0.05 -0.04 7.69 7.61 3i81A1 GLY 1185 H -0.04 0.03 -0.21 -0.55 8.43 7.67 3i81A1 GLY 1185 HA2 -0.02 0.09 0.40 -0.51 4.01 3.97 3i81A1 GLY 1185 HA3 -0.04 -0.03 0.26 -0.51 4.01 3.69 3i81A1 LEU 1186 H -0.05 0.65 -0.45 -0.55 8.37 7.96 3i81A1 LEU 1186 HA -0.08 0.07 0.93 -0.75 4.35 4.51 3i81A1 LEU 1186 HB2 -0.12 0.16 -0.02 -0.04 1.64 1.61 3i81A1 LEU 1186 HB3 -0.15 -0.10 -0.11 -0.04 1.64 1.24 3i81A1 LEU 1186 HG -0.19 -0.12 -0.37 -0.04 1.64 0.91 3i81A1 LEU 1186 HD13 -0.53 0.00 -0.14 -0.04 0.93 0.22 3i81A1 LEU 1186 HD23 -0.18 0.02 -0.08 -0.04 0.89 0.61 3i81A1 SER 1187 H -0.07 0.05 0.14 -0.55 8.46 8.03 3i81A1 SER 1187 HA -0.06 0.22 0.51 -0.75 4.49 4.41 3i81A1 SER 1187 HB2 -0.07 -0.01 0.15 -0.04 3.95 3.99 3i81A1 SER 1187 HB3 -0.04 0.12 0.12 -0.04 3.93 4.07 3i81A1 ASN 1188 H -0.15 0.20 0.16 -0.55 8.53 8.20 3i81A1 ASN 1188 HA -0.21 0.14 0.32 -0.75 4.76 4.26 3i81A1 ASN 1188 HB2 -0.70 -0.04 0.13 -0.04 2.88 2.22 3i81A1 ASN 1188 HB3 -0.93 0.04 0.02 -0.04 2.79 1.88 3i81A1 ASN 1188 HD21 0.12 0.16 0.04 -0.04 7.03 7.31 3i81A1 ASN 1188 HD22 0.09 -0.06 0.08 -0.04 7.74 7.80 3i81A1 GLU 1189 H -0.26 0.07 -0.17 -0.55 8.60 7.70 3i81A1 GLU 1189 HA -0.16 0.14 0.45 -0.75 4.29 3.96 3i81A1 GLU 1189 HB2 -0.09 -0.05 0.07 -0.04 2.09 1.97 3i81A1 GLU 1189 HB3 -0.05 0.05 -0.05 -0.04 1.99 1.90 3i81A1 GLU 1189 HG2 -0.07 -0.02 0.01 -0.04 2.34 2.22 3i81A1 GLU 1189 HG3 0.02 0.02 0.01 -0.04 2.34 2.36 3i81A1 GLN 1190 H -0.11 0.08 -0.26 -0.55 8.47 7.63 3i81A1 GLN 1190 HA -0.05 0.06 0.43 -0.75 4.36 4.04 3i81A1 GLN 1190 HB2 -0.10 0.06 0.12 -0.04 2.15 2.19 3i81A1 GLN 1190 HB3 -0.10 0.04 -0.01 -0.04 2.02 1.92 3i81A1 GLN 1190 HG2 -0.05 0.04 0.03 -0.04 2.40 2.38 3i81A1 GLN 1190 HG3 -0.06 -0.08 0.04 -0.04 2.39 2.25 3i81A1 GLN 1190 HE21 -0.05 0.06 0.04 -0.04 6.97 6.98 3i81A1 GLN 1190 HE22 -0.04 0.00 0.02 -0.04 7.69 7.63 3i81A1 VAL 1191 H -0.15 0.49 -0.26 -0.55 8.24 7.77 3i81A1 VAL 1191 HA -0.27 0.00 0.30 -0.75 4.13 3.41 3i81A1 VAL 1191 HB -0.18 0.08 0.00 -0.04 2.12 1.99 3i81A1 VAL 1191 HG13 -0.41 -0.01 -0.26 -0.04 0.97 0.26 3i81A1 VAL 1191 HG23 -0.16 0.04 -0.20 -0.04 0.95 0.60 3i81A1 LEU 1192 H -0.13 0.37 -0.22 -0.55 8.37 7.84 3i81A1 LEU 1192 HA -0.09 0.06 0.31 -0.75 4.35 3.87 3i81A1 LEU 1192 HB2 -0.06 0.12 0.18 -0.04 1.64 1.85 3i81A1 LEU 1192 HB3 -0.03 0.00 -0.02 -0.04 1.64 1.56 3i81A1 LEU 1192 HG -0.04 -0.01 0.04 -0.04 1.64 1.59 3i81A1 LEU 1192 HD13 0.04 -0.01 -0.04 -0.04 0.93 0.88 3i81A1 LEU 1192 HD23 0.03 -0.00 0.01 -0.04 0.89 0.89 3i81A1 ARG 1193 H -0.05 0.34 -0.17 -0.55 8.46 8.04 3i81A1 ARG 1193 HA -0.02 0.03 0.34 -0.75 4.34 3.93 3i81A1 ARG 1193 HB2 -0.01 0.06 0.14 -0.04 1.90 2.05 3i81A1 ARG 1193 HB3 0.01 -0.02 -0.04 -0.04 1.80 1.71 3i81A1 ARG 1193 HG2 -0.01 -0.02 0.00 -0.04 1.67 1.60 3i81A1 ARG 1193 HG3 -0.01 -0.01 0.01 -0.04 1.67 1.61 3i81A1 ARG 1193 HD2 -0.01 -0.05 -0.01 -0.04 3.22 3.11 3i81A1 ARG 1193 HD3 -0.02 0.26 0.04 -0.04 3.22 3.46 3i81A1 PHE 1194 H 0.07 0.58 -0.11 -0.55 8.34 8.33 3i81A1 PHE 1194 HA -0.07 -0.03 0.33 -0.75 4.62 4.11 3i81A1 PHE 1194 HB2 -0.11 0.01 0.07 -0.04 3.15 3.08 3i81A1 PHE 1194 HB3 -0.25 0.09 0.11 -0.04 3.06 2.96 3i81A1 PHE 1194 HD2 -0.20 0.03 -0.12 -0.04 7.28 6.95 3i81A1 PHE 1194 HE2 0.10 0.01 -0.22 -0.04 7.38 7.23 3i81A1 PHE 1194 HZ 0.03 0.10 -0.01 -0.04 7.32 7.40 3i81A1 VAL 1195 H -0.11 0.64 -0.10 -0.55 8.24 8.12 3i81A1 VAL 1195 HA -0.18 0.19 0.44 -0.75 4.13 3.82 3i81A1 VAL 1195 HB -0.20 0.08 0.07 -0.04 2.12 2.03 3i81A1 VAL 1195 HG13 -0.21 0.03 -0.11 -0.04 0.97 0.64 3i81A1 VAL 1195 HG23 -0.31 0.02 -0.04 -0.04 0.95 0.58 3i81A1 MET 1196 H -0.09 0.50 -0.08 -0.55 8.47 8.25 3i81A1 MET 1196 HA -0.03 -0.02 0.46 -0.75 4.52 4.18 3i81A1 MET 1196 HB2 -0.04 0.09 0.12 -0.04 2.15 2.28 3i81A1 MET 1196 HB3 -0.01 -0.08 0.05 -0.04 2.03 1.95 3i81A1 MET 1196 HG2 -0.12 0.00 0.08 -0.04 2.63 2.54 3i81A1 MET 1196 HG3 -0.11 0.15 0.08 -0.04 2.56 2.65 3i81A1 MET 1196 HE3 -0.03 -0.02 -0.16 -0.04 2.10 1.84 3i81A1 GLU 1197 H -0.06 0.43 -0.29 -0.55 8.60 8.13 3i81A1 GLU 1197 HA -0.05 0.05 0.60 -0.75 4.29 4.14 3i81A1 GLU 1197 HB2 -0.07 0.11 0.10 -0.04 2.09 2.19 3i81A1 GLU 1197 HB3 -0.06 -0.09 0.11 -0.04 1.99 1.92 3i81A1 GLU 1197 HG2 -0.03 -0.07 0.02 -0.04 2.34 2.23 3i81A1 GLU 1197 HG3 -0.03 0.00 -0.05 -0.04 2.34 2.23 3i81A1 GLY 1198 H 0.02 0.38 -0.42 -0.55 8.43 7.86 3i81A1 GLY 1198 HA2 0.17 0.03 0.28 -0.51 4.01 3.98 3i81A1 GLY 1198 HA3 -0.08 0.04 0.70 -0.51 4.01 4.16 3i81A1 GLY 1199 H -0.40 0.51 0.12 -0.55 8.43 8.12 3i81A1 GLY 1199 HA2 -0.56 -0.03 0.42 -0.51 4.01 3.34 3i81A1 GLY 1199 HA3 -1.95 -0.02 0.18 -0.51 4.01 1.71 3i81A1 LEU 1200 H -0.10 0.14 0.15 -0.55 8.37 8.01 3i81A1 LEU 1200 HA -0.15 0.19 0.81 -0.75 4.35 4.45 3i81A1 LEU 1200 HB2 0.09 -0.06 -0.04 -0.04 1.64 1.59 3i81A1 LEU 1200 HB3 -0.01 0.01 0.03 -0.04 1.64 1.62 3i81A1 LEU 1200 HG 0.02 0.09 -0.31 -0.04 1.64 1.40 3i81A1 LEU 1200 HD13 0.13 -0.03 -0.04 -0.04 0.93 0.94 3i81A1 LEU 1200 HD23 0.08 0.05 -0.04 -0.04 0.89 0.93 3i81A1 LEU 1201 H -0.79 0.16 0.07 -0.55 8.37 7.26 3i81A1 LEU 1201 HA -0.36 -0.03 0.47 -0.75 4.35 3.68 3i81A1 LEU 1201 HB2 -1.22 0.02 0.07 -0.04 1.64 0.47 3i81A1 LEU 1201 HB3 -0.86 0.10 -0.01 -0.04 1.64 0.83 3i81A1 LEU 1201 HG -1.66 0.03 -0.01 -0.04 1.64 -0.05 3i81A1 LEU 1201 HD13 -1.63 0.03 -0.00 -0.04 0.93 -0.71 3i81A1 LEU 1201 HD23 -1.95 -0.00 0.05 -0.04 0.89 -1.06 3i81A1 ASP 1202 H 0.04 0.01 0.13 -0.55 8.40 8.04 3i81A1 ASP 1202 HA 0.13 0.08 0.43 -0.75 4.63 4.52 3i81A1 ASP 1202 HB2 0.12 -0.04 0.01 -0.04 2.71 2.75 3i81A1 ASP 1202 HB3 0.04 0.07 0.00 -0.04 2.70 2.77 3i81A1 LYS 1203 H -0.22 0.07 0.10 -0.55 8.42 7.81 3i81A1 LYS 1203 HA -0.62 0.11 0.46 -0.75 4.32 3.52 3i81A1 LYS 1203 HB2 -1.51 -0.02 0.09 -0.04 1.87 0.40 3i81A1 LYS 1203 HB3 -0.43 -0.05 0.11 -0.04 1.79 1.38 3i81A1 LYS 1203 HG2 -0.31 0.19 -0.14 -0.04 1.46 1.16 3i81A1 LYS 1203 HG3 -0.68 -0.04 -0.00 -0.04 1.46 0.69 3i81A1 LYS 1203 HD2 -0.13 -0.08 -0.06 -0.04 1.69 1.37 3i81A1 LYS 1203 HD3 -0.37 -0.04 -0.01 -0.04 1.68 1.22 3i81A1 LYS 1203 HE2 -0.15 -0.03 -0.03 -0.04 2.99 2.74 3i81A1 LYS 1203 HE3 -0.11 0.21 -0.02 -0.04 2.99 3.02 3i81A1 PRO 1204 HA -0.14 0.01 0.38 -0.51 4.44 4.18 3i81A1 PRO 1204 HB2 -0.23 0.05 -0.13 -0.04 2.28 1.93 3i81A1 PRO 1204 HB3 -0.43 0.07 -0.04 -0.04 2.02 1.58 3i81A1 PRO 1204 HG2 -0.33 -0.01 0.00 -0.04 2.03 1.66 3i81A1 PRO 1204 HG3 -0.80 0.07 0.03 -0.04 2.03 1.30 3i81A1 PRO 1204 HD2 -0.05 0.00 0.12 -0.04 3.68 3.71 3i81A1 PRO 1204 HD3 0.21 0.21 0.24 -0.04 3.65 4.26 3i81A1 ASP 1205 H -0.13 0.11 0.14 -0.55 8.40 7.97 3i81A1 ASP 1205 HA -0.08 0.01 0.50 -0.75 4.63 4.30 3i81A1 ASP 1205 HB2 -0.09 0.06 0.14 -0.04 2.71 2.78 3i81A1 ASP 1205 HB3 -0.06 -0.00 0.06 -0.04 2.70 2.65 3i81A1 ASN 1206 H -0.07 0.10 0.16 -0.55 8.53 8.18 3i81A1 ASN 1206 HA -0.05 -0.04 0.27 -0.75 4.76 4.18 3i81A1 ASN 1206 HB2 -0.07 0.21 0.06 -0.04 2.88 3.05 3i81A1 ASN 1206 HB3 -0.05 -0.05 0.14 -0.04 2.79 2.79 3i81A1 ASN 1206 HD21 -0.05 -0.03 -0.09 -0.04 7.03 6.82 3i81A1 ASN 1206 HD22 -0.06 0.16 -0.16 -0.04 7.74 7.63 3i81A1 CYS 1207 H -0.09 0.37 -0.53 -0.55 8.50 7.70 3i81A1 CYS 1207 HA -0.06 0.12 0.48 -0.75 4.58 4.36 3i81A1 CYS 1207 HB2 -0.12 0.06 -0.09 -0.04 2.97 2.79 3i81A1 CYS 1207 HB3 -0.10 0.12 0.01 -0.04 2.97 2.96 3i81A1 PRO 1208 HA -0.01 0.08 0.49 -0.51 4.44 4.49 3i81A1 PRO 1208 HB2 -0.01 -0.18 0.11 -0.04 2.28 2.16 3i81A1 PRO 1208 HB3 -0.01 0.05 0.16 -0.04 2.02 2.17 3i81A1 PRO 1208 HG2 -0.03 -0.04 0.15 -0.04 2.03 2.07 3i81A1 PRO 1208 HG3 -0.03 0.14 0.15 -0.04 2.03 2.24 3i81A1 PRO 1208 HD2 -0.03 0.02 0.22 -0.04 3.68 3.84 3i81A1 PRO 1208 HD3 -0.04 0.37 0.33 -0.04 3.65 4.27 3i81A1 ASP 1209 H 0.01 0.19 0.19 -0.55 8.40 8.25 3i81A1 ASP 1209 HA 0.10 0.12 0.39 -0.75 4.63 4.49 3i81A1 ASP 1209 HB2 0.02 -0.02 0.11 -0.04 2.71 2.78 3i81A1 ASP 1209 HB3 0.06 0.04 0.05 -0.04 2.70 2.81 3i81A1 MET 1210 H 0.01 0.06 -0.29 -0.55 8.47 7.71 3i81A1 MET 1210 HA -0.00 0.11 0.41 -0.75 4.52 4.28 3i81A1 MET 1210 HB2 -0.01 0.01 0.07 -0.04 2.15 2.18 3i81A1 MET 1210 HB3 -0.01 -0.04 0.04 -0.04 2.03 1.98 3i81A1 MET 1210 HG2 -0.02 0.03 0.01 -0.04 2.63 2.61 3i81A1 MET 1210 HG3 -0.01 0.03 -0.01 -0.04 2.56 2.52 3i81A1 MET 1210 HE3 -0.03 0.01 -0.05 -0.04 2.10 2.00 3i81A1 LEU 1211 H 0.00 0.21 -0.17 -0.55 8.37 7.87 3i81A1 LEU 1211 HA -0.04 0.07 0.46 -0.75 4.35 4.08 3i81A1 LEU 1211 HB2 -0.02 -0.07 0.09 -0.04 1.64 1.60 3i81A1 LEU 1211 HB3 0.00 0.14 0.03 -0.04 1.64 1.77 3i81A1 LEU 1211 HG -0.06 -0.02 -0.06 -0.04 1.64 1.47 3i81A1 LEU 1211 HD13 -0.05 -0.01 -0.04 -0.04 0.93 0.79 3i81A1 LEU 1211 HD23 -0.05 0.02 -0.04 -0.04 0.89 0.79 3i81A1 PHE 1212 H 0.13 0.35 -0.18 -0.55 8.34 8.09 3i81A1 PHE 1212 HA -0.11 0.08 0.45 -0.75 4.62 4.29 3i81A1 PHE 1212 HB2 -0.01 0.06 -0.01 -0.04 3.15 3.14 3i81A1 PHE 1212 HB3 -0.02 0.03 0.03 -0.04 3.06 3.05 3i81A1 PHE 1212 HD2 0.07 0.01 -0.06 -0.04 7.28 7.26 3i81A1 PHE 1212 HE2 0.29 0.08 -0.15 -0.04 7.38 7.55 3i81A1 PHE 1212 HZ 0.20 0.10 -0.06 -0.04 7.32 7.51 3i81A1 GLU 1213 H -0.01 0.47 -0.22 -0.55 8.60 8.29 3i81A1 GLU 1213 HA -0.19 0.04 0.43 -0.75 4.29 3.81 3i81A1 LEU 1214 H -0.13 0.31 -0.31 -0.55 8.37 7.68 3i81A1 LEU 1214 HA -0.14 0.03 0.41 -0.75 4.35 3.90 3i81A1 LEU 1214 HB2 -0.07 0.06 0.12 -0.04 1.64 1.71 3i81A1 LEU 1214 HB3 -0.13 0.18 0.12 -0.04 1.64 1.77 3i81A1 LEU 1214 HG -0.01 -0.01 -0.10 -0.04 1.64 1.48 3i81A1 LEU 1214 HD13 -0.02 -0.01 0.01 -0.04 0.93 0.87 3i81A1 LEU 1214 HD23 0.05 -0.01 -0.05 -0.04 0.89 0.84 3i81A1 MET 1215 H -0.41 0.31 -0.24 -0.55 8.47 7.58 3i81A1 MET 1215 HA -0.96 -0.01 0.42 -0.75 4.52 3.22 3i81A1 MET 1215 HB2 -0.85 0.16 0.17 -0.04 2.15 1.59 3i81A1 MET 1215 HB3 -2.25 -0.00 -0.02 -0.04 2.03 -0.29 3i81A1 MET 1215 HG2 -0.48 0.06 0.08 -0.04 2.63 2.25 3i81A1 MET 1215 HG3 -0.29 0.18 0.05 -0.04 2.56 2.46 3i81A1 MET 1215 HE3 0.04 -0.04 -0.33 -0.04 2.10 1.73 3i81A1 ARG 1216 H -0.69 0.51 -0.15 -0.55 8.46 7.58 3i81A1 ARG 1216 HA -0.22 0.04 0.32 -0.75 4.34 3.72 3i81A1 ARG 1216 HB2 -0.34 0.09 0.15 -0.04 1.90 1.76 3i81A1 ARG 1216 HB3 -0.16 -0.03 -0.04 -0.04 1.80 1.53 3i81A1 ARG 1216 HG2 -0.21 0.00 -0.01 -0.04 1.67 1.41 3i81A1 ARG 1216 HG3 -1.12 0.11 0.01 -0.04 1.67 0.63 3i81A1 ARG 1216 HD2 -0.05 -0.01 -0.03 -0.04 3.22 3.09 3i81A1 ARG 1216 HD3 0.06 -0.02 -0.04 -0.04 3.22 3.17 3i81A1 MET 1217 H -0.28 0.38 -0.30 -0.55 8.47 7.73 3i81A1 MET 1217 HA -0.09 0.02 0.42 -0.75 4.52 4.11 3i81A1 MET 1217 HB2 -0.15 0.17 0.19 -0.04 2.15 2.31 3i81A1 MET 1217 HB3 -0.09 -0.05 0.04 -0.04 2.03 1.89 3i81A1 MET 1217 HG2 -0.06 -0.04 0.04 -0.04 2.63 2.53 3i81A1 MET 1217 HG3 -0.11 0.10 0.05 -0.04 2.56 2.56 3i81A1 MET 1217 HE3 -0.04 -0.01 -0.02 -0.04 2.10 1.99 3i81A1 CYS 1218 H -0.35 0.40 -0.16 -0.55 8.50 7.84 3i81A1 CYS 1218 HA -0.07 -0.01 0.40 -0.75 4.58 4.15 3i81A1 CYS 1218 HB2 -0.70 0.13 0.17 -0.04 2.97 2.53 3i81A1 CYS 1218 HB3 -0.14 0.05 0.01 -0.04 2.97 2.85 3i81A1 TRP 1219 H -0.30 0.25 -0.43 -0.55 7.97 6.95 3i81A1 TRP 1219 HA -0.76 0.12 0.69 -0.75 4.62 3.92 3i81A1 TRP 1219 HB2 -0.36 -0.01 0.05 -0.04 3.23 2.86 3i81A1 TRP 1219 HB3 -0.62 -0.04 0.12 -0.04 3.23 2.65 3i81A1 TRP 1219 HD1 -1.78 0.07 -0.21 -0.04 7.22 5.26 3i81A1 TRP 1219 HE1 -0.62 0.01 -0.12 -0.04 10.20 9.42 3i81A1 TRP 1219 HE3 -0.28 0.01 -0.15 -0.04 7.59 7.13 3i81A1 TRP 1219 HZ2 -0.21 -0.02 -0.35 -0.04 7.44 6.82 3i81A1 TRP 1219 HZ3 0.15 0.10 -0.12 -0.04 7.13 7.21 3i81A1 TRP 1219 HH2 0.15 -0.02 -0.07 -0.04 7.19 7.21 3i81A1 GLN 1220 H 0.12 0.25 -0.52 -0.55 8.47 7.77 3i81A1 GLN 1220 HA 0.16 -0.02 0.41 -0.75 4.36 4.16 3i81A1 GLN 1220 HB2 0.09 0.06 -0.09 -0.04 2.15 2.17 3i81A1 GLN 1220 HB3 0.09 -0.17 -0.05 -0.04 2.02 1.84 3i81A1 GLN 1220 HG2 0.02 0.18 0.08 -0.04 2.40 2.63 3i81A1 GLN 1220 HG3 0.02 0.10 -0.07 -0.04 2.39 2.40 3i81A1 GLN 1220 HE21 0.02 -0.09 -0.04 -0.04 6.97 6.83 3i81A1 GLN 1220 HE22 0.01 0.19 -0.10 -0.04 7.69 7.75 3i81A1 TYR 1221 H 0.28 0.10 0.16 -0.55 8.29 8.28 3i81A1 TYR 1221 HA 0.17 0.12 0.38 -0.75 4.56 4.48 3i81A1 TYR 1221 HB2 0.07 0.07 0.16 -0.04 3.06 3.32 3i81A1 TYR 1221 HB3 0.03 -0.09 0.09 -0.04 2.98 2.96 3i81A1 TYR 1221 HD2 0.00 -0.00 -0.07 -0.04 7.15 7.04 3i81A1 TYR 1221 HE2 -0.07 0.02 -0.01 -0.04 6.85 6.74 3i81A1 ASN 1222 H 0.16 0.05 -0.14 -0.55 8.53 8.05 3i81A1 ASN 1222 HA 0.05 0.13 0.52 -0.75 4.76 4.71 3i81A1 ASN 1222 HB2 0.07 0.05 0.08 -0.04 2.88 3.03 3i81A1 ASN 1222 HB3 0.03 -0.03 0.10 -0.04 2.79 2.85 3i81A1 ASN 1222 HD21 -0.01 0.01 -0.02 -0.04 7.03 6.97 3i81A1 ASN 1222 HD22 0.01 0.04 -0.00 -0.04 7.74 7.74 3i81A1 PRO 1223 HA 0.01 0.22 0.39 -0.51 4.44 4.55 3i81A1 PRO 1223 HB2 -0.11 -0.05 -0.01 -0.04 2.28 2.07 3i81A1 PRO 1223 HB3 0.04 -0.00 0.08 -0.04 2.02 2.09 3i81A1 PRO 1223 HG2 -0.10 -0.01 0.10 -0.04 2.03 1.97 3i81A1 PRO 1223 HG3 -0.03 0.03 0.09 -0.04 2.03 2.07 3i81A1 PRO 1223 HD2 -0.04 0.04 0.27 -0.04 3.68 3.92 3i81A1 PRO 1223 HD3 -0.08 0.29 0.29 -0.04 3.65 4.10 3i81A1 LYS 1224 H -0.19 0.08 -0.24 -0.55 8.42 7.51 3i81A1 LYS 1224 HA -0.53 0.08 0.43 -0.75 4.32 3.55 3i81A1 LYS 1224 HB2 -0.12 -0.02 0.00 -0.04 1.87 1.69 3i81A1 LYS 1224 HB3 -0.14 0.04 0.03 -0.04 1.79 1.69 3i81A1 LYS 1224 HG2 -0.26 0.02 0.01 -0.04 1.46 1.19 3i81A1 LYS 1224 HG3 -0.28 -0.08 0.00 -0.04 1.46 1.06 3i81A1 LYS 1224 HD2 -0.07 0.00 0.00 -0.04 1.69 1.58 3i81A1 LYS 1224 HD3 -0.06 0.02 -0.00 -0.04 1.68 1.60 3i81A1 LYS 1224 HE2 -0.02 0.00 -0.00 -0.04 2.99 2.93 3i81A1 LYS 1224 HE3 -0.04 -0.02 -0.00 -0.04 2.99 2.89 3i81A1 MET 1225 H -0.07 0.28 -0.39 -0.55 8.47 7.75 3i81A1 MET 1225 HA -0.03 0.08 0.59 -0.75 4.52 4.41 3i81A1 MET 1225 HB2 0.02 0.11 0.04 -0.04 2.15 2.28 3i81A1 MET 1225 HB3 0.01 0.00 0.08 -0.04 2.03 2.07 3i81A1 MET 1225 HG2 -0.02 -0.12 -0.08 -0.04 2.63 2.38 3i81A1 MET 1225 HG3 0.01 -0.03 0.00 -0.04 2.56 2.50 3i81A1 MET 1225 HE3 0.00 -0.00 0.01 -0.04 2.10 2.07 3i81A1 ARG 1226 H -0.03 0.15 -0.30 -0.55 8.46 7.73 3i81A1 ARG 1226 HA 0.00 0.30 0.54 -0.75 4.34 4.43 3i81A1 ARG 1226 HB2 0.06 0.00 0.14 -0.04 1.90 2.05 3i81A1 ARG 1226 HB3 0.04 -0.01 0.07 -0.04 1.80 1.86 3i81A1 ARG 1226 HG2 0.13 0.06 0.01 -0.04 1.67 1.82 3i81A1 ARG 1226 HG3 0.10 -0.03 -0.03 -0.04 1.67 1.67 3i81A1 ARG 1226 HD2 0.18 -0.17 0.11 -0.04 3.22 3.30 3i81A1 ARG 1226 HD3 0.30 0.05 0.12 -0.04 3.22 3.65 3i81A1 PRO 1227 HA -0.01 0.05 0.51 -0.51 4.44 4.48 3i81A1 PRO 1227 HB2 -0.05 -0.03 -0.07 -0.04 2.28 2.09 3i81A1 PRO 1227 HB3 -0.03 0.03 0.04 -0.04 2.02 2.02 3i81A1 PRO 1227 HG2 -0.09 -0.01 -0.06 -0.04 2.03 1.83 3i81A1 PRO 1227 HG3 -0.06 0.02 -0.02 -0.04 2.03 1.93 3i81A1 PRO 1227 HD2 -0.06 0.10 -0.10 -0.04 3.68 3.58 3i81A1 PRO 1227 HD3 -0.05 0.21 0.09 -0.04 3.65 3.86 3i81A1 SER 1228 H 0.00 0.06 0.15 -0.55 8.46 8.13 3i81A1 SER 1228 HA -0.06 0.19 0.53 -0.75 4.49 4.40 3i81A1 SER 1228 HB2 0.08 -0.02 0.16 -0.04 3.95 4.13 3i81A1 SER 1228 HB3 0.07 0.16 0.13 -0.04 3.93 4.25 3i81A1 PHE 1229 H 0.03 0.20 0.14 -0.55 8.34 8.16 3i81A1 PHE 1229 HA -0.15 0.14 0.44 -0.75 4.62 4.29 3i81A1 PHE 1229 HB2 0.02 -0.02 0.12 -0.04 3.15 3.23 3i81A1 PHE 1229 HB3 -0.04 0.17 0.10 -0.04 3.06 3.26 3i81A1 PHE 1229 HD2 -0.27 -0.01 0.02 -0.04 7.28 6.97 3i81A1 PHE 1229 HE2 -0.15 -0.00 -0.02 -0.04 7.38 7.16 3i81A1 PHE 1229 HZ 0.10 0.07 -0.44 -0.04 7.32 7.01 3i81A1 LEU 1230 H 0.19 0.10 -0.12 -0.55 8.37 7.99 3i81A1 LEU 1230 HA 0.33 0.09 0.38 -0.75 4.35 4.39 3i81A1 LEU 1230 HB2 0.15 -0.04 0.06 -0.04 1.64 1.77 3i81A1 LEU 1230 HB3 0.19 0.09 -0.01 -0.04 1.64 1.86 3i81A1 LEU 1230 HG 0.26 -0.08 0.05 -0.04 1.64 1.82 3i81A1 LEU 1230 HD13 0.11 0.03 0.00 -0.04 0.93 1.04 3i81A1 LEU 1230 HD23 0.21 0.02 -0.01 -0.04 0.89 1.07 3i81A1 GLU 1231 H 0.07 0.04 -0.32 -0.55 8.60 7.84 3i81A1 GLU 1231 HA 0.06 0.07 0.38 -0.75 4.29 4.05 3i81A1 GLU 1231 HB2 0.03 -0.10 0.12 -0.04 2.09 2.10 3i81A1 GLU 1231 HB3 -0.00 0.14 0.05 -0.04 1.99 2.13 3i81A1 GLU 1231 HG2 0.00 0.04 -0.04 -0.04 2.34 2.31 3i81A1 GLU 1231 HG3 0.02 0.00 0.05 -0.04 2.34 2.37 3i81A1 ILE 1232 H -0.01 0.39 -0.31 -0.55 8.25 7.77 3i81A1 ILE 1232 HA -0.03 0.06 0.40 -0.75 4.18 3.86 3i81A1 ILE 1232 HB -0.10 0.08 0.13 -0.04 1.89 1.96 3i81A1 ILE 1232 HG12 -0.03 -0.00 -0.04 -0.04 1.49 1.37 3i81A1 ILE 1232 HG13 -0.09 -0.01 -0.12 -0.04 1.21 0.95 3i81A1 ILE 1232 HG23 -0.06 -0.01 -0.17 -0.04 0.93 0.65 3i81A1 ILE 1232 HD13 -0.32 -0.01 -0.16 -0.04 0.88 0.35 3i81A1 ILE 1233 H -0.01 0.46 -0.10 -0.55 8.25 8.05 3i81A1 ILE 1233 HA -0.12 0.01 0.32 -0.75 4.18 3.63 3i81A1 ILE 1233 HB -0.35 0.11 0.10 -0.04 1.89 1.70 3i81A1 ILE 1233 HG12 0.08 0.02 -0.03 -0.04 1.49 1.52 3i81A1 ILE 1233 HG13 0.03 0.11 0.03 -0.04 1.21 1.34 3i81A1 ILE 1233 HG23 -0.31 -0.02 -0.07 -0.04 0.93 0.48 3i81A1 ILE 1233 HD13 0.28 -0.03 -0.19 -0.04 0.88 0.90 3i81A1 SER 1234 H -0.07 0.50 -0.20 -0.55 8.46 8.14 3i81A1 SER 1234 HA -0.10 -0.01 0.35 -0.75 4.49 3.98 3i81A1 SER 1234 HB2 0.16 0.06 0.11 -0.04 3.95 4.24 3i81A1 SER 1234 HB3 0.04 0.14 0.11 -0.04 3.93 4.18 3i81A1 SER 1235 H -0.03 0.41 -0.29 -0.55 8.46 8.00 3i81A1 SER 1235 HA -0.01 0.04 0.48 -0.75 4.49 4.24 3i81A1 SER 1235 HB2 -0.02 -0.07 0.10 -0.04 3.95 3.92 3i81A1 SER 1235 HB3 -0.02 0.03 0.11 -0.04 3.93 4.01 3i81A1 ILE 1236 H -0.07 0.38 -0.33 -0.55 8.25 7.68 3i81A1 ILE 1236 HA -0.05 0.13 0.87 -0.75 4.18 4.38 3i81A1 ILE 1236 HB -0.07 -0.09 0.09 -0.04 1.89 1.77 3i81A1 ILE 1236 HG12 -0.06 0.32 0.01 -0.04 1.49 1.72 3i81A1 ILE 1236 HG13 -0.14 0.02 -0.14 -0.04 1.21 0.91 3i81A1 ILE 1236 HG23 -0.03 -0.00 -0.16 -0.04 0.93 0.70 3i81A1 ILE 1236 HD13 -0.03 -0.01 -0.13 -0.04 0.88 0.67 3i81A1 LYS 1237 H -0.08 0.37 -0.01 -0.55 8.42 8.14 3i81A1 LYS 1237 HA -0.11 -0.02 0.36 -0.75 4.32 3.80 3i81A1 LYS 1237 HB2 0.22 -0.04 0.01 -0.04 1.87 2.01 3i81A1 LYS 1237 HB3 -0.14 0.07 -0.00 -0.04 1.79 1.68 3i81A1 LYS 1237 HG2 0.01 0.21 0.10 -0.04 1.46 1.74 3i81A1 LYS 1237 HG3 0.10 -0.03 -0.12 -0.04 1.46 1.37 3i81A1 LYS 1237 HD2 0.22 -0.03 -0.05 -0.04 1.69 1.79 3i81A1 LYS 1237 HD3 0.03 -0.05 0.01 -0.04 1.68 1.63 3i81A1 LYS 1237 HE2 0.11 -0.04 -0.02 -0.04 2.99 3.00 3i81A1 LYS 1237 HE3 0.12 -0.03 -0.00 -0.04 2.99 3.04 3i81A1 GLU 1238 H -0.00 0.14 -0.29 -0.55 8.60 7.90 3i81A1 GLU 1238 HA 0.03 0.08 0.37 -0.75 4.29 4.02 3i81A1 GLU 1238 HB2 -0.00 0.01 -0.02 -0.04 2.09 2.03 3i81A1 GLU 1238 HB3 0.01 0.00 -0.00 -0.04 1.99 1.96 3i81A1 GLU 1238 HG2 0.02 -0.00 -0.00 -0.04 2.34 2.31 3i81A1 GLU 1238 HG3 0.04 0.01 -0.00 -0.04 2.34 2.34 3i81A1 GLU 1239 H -0.05 0.31 -0.34 -0.55 8.60 7.98 3i81A1 GLU 1239 HA -0.03 0.12 0.64 -0.75 4.29 4.27 3i81A1 GLU 1239 HB2 -0.06 0.13 0.06 -0.04 2.09 2.19 3i81A1 GLU 1239 HB3 -0.04 -0.09 0.08 -0.04 1.99 1.90 3i81A1 GLU 1239 HG2 -0.03 -0.01 -0.06 -0.04 2.34 2.20 3i81A1 GLU 1239 HG3 -0.03 -0.05 -0.01 -0.04 2.34 2.21 3i81A1 MET 1240 H -0.09 0.25 -0.30 -0.55 8.47 7.78 3i81A1 MET 1240 HA -0.15 -0.01 0.47 -0.75 4.52 4.08 3i81A1 MET 1240 HB2 -0.16 0.18 0.04 -0.04 2.15 2.17 3i81A1 MET 1240 HB3 -0.39 -0.10 0.05 -0.04 2.03 1.54 3i81A1 MET 1240 HG2 -0.32 0.16 -0.05 -0.04 2.63 2.37 3i81A1 MET 1240 HG3 -1.12 -0.07 -0.04 -0.04 2.56 1.29 3i81A1 MET 1240 HE3 -0.63 0.05 0.04 -0.04 2.10 1.51 3i81A1 GLU 1241 H -0.02 0.04 0.15 -0.55 8.60 8.22 3i81A1 GLU 1241 HA 0.01 0.17 0.41 -0.75 4.29 4.13 3i81A1 GLU 1241 HB2 0.07 -0.06 0.14 -0.04 2.09 2.19 3i81A1 GLU 1241 HB3 0.04 -0.06 0.07 -0.04 1.99 2.00 3i81A1 GLU 1241 HG2 0.02 0.05 0.07 -0.04 2.34 2.44 3i81A1 GLU 1241 HG3 0.01 0.03 0.09 -0.04 2.34 2.42 3i81A1 PRO 1242 HA -0.00 0.14 0.39 -0.51 4.44 4.46 3i81A1 PRO 1242 HB2 -0.00 -0.00 0.03 -0.04 2.28 2.27 3i81A1 PRO 1242 HB3 -0.01 0.06 0.11 -0.04 2.02 2.13 3i81A1 PRO 1242 HG2 0.00 0.03 0.09 -0.04 2.03 2.12 3i81A1 PRO 1242 HG3 0.00 0.11 0.10 -0.04 2.03 2.21 3i81A1 PRO 1242 HD2 0.01 0.05 0.20 -0.04 3.68 3.90 3i81A1 PRO 1242 HD3 0.01 0.19 0.23 -0.04 3.65 4.03 3i81A1 GLY 1243 H 0.03 0.09 -0.37 -0.55 8.43 7.64 3i81A1 GLY 1243 HA2 -0.01 0.10 0.34 -0.51 4.01 3.92 3i81A1 GLY 1243 HA3 0.02 0.05 0.21 -0.51 4.01 3.79 3i81A1 PHE 1244 H 0.18 0.54 -0.28 -0.55 8.34 8.23 3i81A1 PHE 1244 HA 0.07 -0.03 0.38 -0.75 4.62 4.30 3i81A1 PHE 1244 HB2 0.04 -0.04 0.08 -0.04 3.15 3.20 3i81A1 PHE 1244 HB3 -0.01 0.18 0.01 -0.04 3.06 3.20 3i81A1 PHE 1244 HD2 0.15 0.06 -0.09 -0.04 7.28 7.36 3i81A1 PHE 1244 HE2 -0.06 0.03 -0.10 -0.04 7.38 7.21 3i81A1 PHE 1244 HZ 0.02 0.02 0.01 -0.04 7.32 7.33 3i81A1 ARG 1245 H -0.07 0.36 -0.23 -0.55 8.46 7.96 3i81A1 ARG 1245 HA -0.89 -0.00 0.31 -0.75 4.34 3.01 3i81A1 ARG 1245 HB2 -0.22 0.17 0.07 -0.04 1.90 1.88 3i81A1 ARG 1245 HB3 -0.41 0.01 0.04 -0.04 1.80 1.39 3i81A1 ARG 1245 HG2 -1.51 -0.03 0.01 -0.04 1.67 0.10 3i81A1 ARG 1245 HG3 -0.31 0.00 0.01 -0.04 1.67 1.33 3i81A1 ARG 1245 HD2 -0.10 0.01 -0.01 -0.04 3.22 3.07 3i81A1 ARG 1245 HD3 -0.13 0.03 0.02 -0.04 3.22 3.10 3i81A1 GLU 1246 H -0.11 0.31 -0.51 -0.55 8.60 7.74 3i81A1 GLU 1246 HA -0.07 0.19 0.79 -0.75 4.29 4.44 3i81A1 GLU 1246 HB2 -0.08 0.09 0.06 -0.04 2.09 2.13 3i81A1 GLU 1246 HB3 -0.06 -0.03 0.05 -0.04 1.99 1.90 3i81A1 GLU 1246 HG2 -0.05 0.02 -0.05 -0.04 2.34 2.21 3i81A1 GLU 1246 HG3 -0.08 -0.05 -0.18 -0.04 2.34 2.00 3i81A1 VAL 1247 H -0.15 0.17 0.04 -0.55 8.24 7.75 3i81A1 VAL 1247 HA -0.17 0.22 0.94 -0.75 4.13 4.37 3i81A1 VAL 1247 HB -0.81 -0.06 0.04 -0.04 2.12 1.25 3i81A1 VAL 1247 HG13 -0.33 0.01 -0.10 -0.04 0.97 0.51 3i81A1 VAL 1247 HG23 -0.16 0.03 -0.08 -0.04 0.95 0.69 3i81A1 SER 1248 H -0.24 0.50 0.15 -0.55 8.46 8.32 3i81A1 SER 1248 HA 0.06 0.00 0.48 -0.75 4.49 4.27 3i81A1 SER 1248 HB2 -0.36 -0.20 0.11 -0.04 3.95 3.46 3i81A1 SER 1248 HB3 -1.52 0.06 0.14 -0.04 3.93 2.57 3i81A1 PHE 1249 H 0.30 0.11 0.18 -0.55 8.34 8.38 3i81A1 PHE 1249 HA 0.09 0.15 0.53 -0.75 4.62 4.64 3i81A1 PHE 1249 HB2 0.20 0.03 0.13 -0.04 3.15 3.47 3i81A1 PHE 1249 HB3 0.19 0.00 0.15 -0.04 3.06 3.36 3i81A1 PHE 1249 HD2 0.24 -0.03 -0.09 -0.04 7.28 7.37 3i81A1 PHE 1249 HE2 0.08 0.01 -0.24 -0.04 7.38 7.19 3i81A1 PHE 1249 HZ 0.03 0.05 -0.08 -0.04 7.32 7.27 3i81A1 TYR 1250 H 0.21 -0.01 -0.04 -0.55 8.29 7.89 3i81A1 TYR 1250 HA -0.31 0.07 0.34 -0.75 4.56 3.91 3i81A1 TYR 1250 HB2 0.11 -0.06 0.08 -0.04 3.06 3.16 3i81A1 TYR 1250 HB3 0.02 -0.01 -0.01 -0.04 2.98 2.94 3i81A1 TYR 1250 HD2 -0.48 -0.02 -0.13 -0.04 7.15 6.48 3i81A1 TYR 1250 HE2 -0.20 0.05 -0.01 -0.04 6.85 6.65 3i81A1 TYR 1251 H 0.13 0.01 -0.42 -0.55 8.29 7.47 3i81A1 TYR 1251 HA -0.09 0.16 0.66 -0.75 4.56 4.54 3i81A1 TYR 1251 HB2 -0.06 -0.03 -0.02 -0.04 3.06 2.91 3i81A1 TYR 1251 HB3 -0.02 0.13 0.13 -0.04 2.98 3.19 3i81A1 TYR 1251 HD2 0.04 -0.02 -0.05 -0.04 7.15 7.08 3i81A1 TYR 1251 HE2 0.25 -0.02 -0.07 -0.04 6.85 6.97 3i81A1 SER 1252 H -0.10 0.15 -0.42 -0.55 8.46 7.54 3i81A1 SER 1252 HA -0.00 0.11 0.52 -0.75 4.49 4.36 3i81A1 SER 1252 HB2 0.04 -0.10 0.14 -0.04 3.95 3.99 3i81A1 SER 1252 HB3 0.03 0.19 0.10 -0.04 3.93 4.21 3i81A1 GLU 1253 H 0.00 0.12 0.15 -0.55 8.60 8.32 3i81A1 GLU 1253 HA -0.04 0.18 0.39 -0.75 4.29 4.06 3i81A1 GLU 1253 HB2 -0.01 0.02 0.09 -0.04 2.09 2.15 3i81A1 GLU 1253 HB3 0.00 -0.01 0.13 -0.04 1.99 2.07 3i81A1 GLU 1253 HG2 0.03 -0.03 0.00 -0.04 2.34 2.30 3i81A1 GLU 1253 HG3 0.02 0.06 -0.36 -0.04 2.34 2.02 3i81A1 GLU 1254 H 0.03 -0.00 -0.28 -0.55 8.60 7.81 3i81A1 GLU 1254 HA 0.09 0.05 0.34 -0.75 4.29 4.01 3i81A1 ASN 1255 H -0.28 0.30 -0.38 -0.55 8.53 7.63 3i81A1 ASN 1255 HA -0.13 0.00 0.57 -0.75 4.76 4.45 3i81A1 ASN 1255 HB2 -1.54 -0.08 -0.02 -0.04 2.88 1.20 3i81A1 ASN 1255 HB3 -0.57 0.26 0.14 -0.04 2.79 2.57 3i81A1 ASN 1255 HD21 -0.67 -0.16 0.02 -0.04 7.03 6.18 3i81A1 ASN 1255 HD22 -0.77 0.62 0.22 -0.04 7.74 7.77 3i81A1 LYS 1256 H -0.00 0.34 0.09 -0.55 8.42 8.30 3i81A1 LYS 1256 HA -0.07 0.15 0.46 -0.75 4.32 4.10 3i81A1 LYS 1256 HB2 -0.02 -0.08 0.04 -0.04 1.87 1.78 3i81A1 LYS 1256 HB3 -0.04 0.16 -0.15 -0.04 1.79 1.72 3i81A1 LYS 1256 HG2 0.01 0.17 -0.13 -0.04 1.46 1.47 3i81A1 LYS 1256 HG3 0.01 -0.08 0.03 -0.04 1.46 1.38 3i81A1 LYS 1256 HD2 0.00 -0.10 -0.01 -0.04 1.69 1.54 3i81A1 LYS 1256 HD3 -0.01 0.14 -0.03 -0.04 1.68 1.74 3i81A1 LYS 1256 HE2 0.03 0.07 0.00 -0.04 2.99 3.05 3i81A1 LYS 1256 HE3 0.03 -0.06 0.01 -0.04 2.99 2.92