============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 20 rings ring int. center anis. iso. PHE 20 1.000 22.365 10.976 -17.871 -99.200 -91.000 TYR 22 0.840 15.560 6.320 -16.743 -99.200 -91.000 HIS 28 0.900 6.051 -0.684 -2.789 -99.200 -91.000 TYR 47 0.840 23.313 9.981 -10.072 -99.200 -91.000 TRP 49 1.040 27.645 8.159 -9.969 -99.200 -91.000 TRP6 49 1.020 26.073 6.709 -8.877 -99.200 -91.000 TYR 52 0.840 27.625 -1.871 -13.560 -99.200 -91.000 HIS 53 0.900 20.183 0.339 -17.379 -99.200 -91.000 TYR 57 0.840 16.269 -2.261 -7.377 -99.200 -91.000 HIS 81 0.900 22.789 17.871 -23.137 -99.200 -91.000 HIS 89 0.900 14.688 11.309 -27.201 -99.200 -91.000 TYR 91 0.840 18.236 7.000 -26.923 -99.200 -91.000 TYR 93 0.840 16.612 -3.107 -24.704 -99.200 -91.000 TYR 97 0.840 17.091 -4.019 -12.661 -99.200 -91.000 HIS 102 0.900 12.289 4.686 -20.925 -99.200 -91.000 TYR 113 0.840 12.814 24.224 -17.019 -99.200 -91.000 TYR 116 0.840 14.970 23.817 -22.807 -99.200 -91.000 TRP 120 1.040 8.409 9.310 -23.862 -99.200 -91.000 TRP6 120 1.020 7.662 7.048 -24.144 -99.200 -91.000 TYR 125 0.840 20.048 -0.156 -26.081 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ai6A11 MET 1 HA 0.00 -0.04 0.24 -0.75 4.52 3.97 2ai6A11 MET 1 HB2 0.00 -0.03 0.06 -0.04 2.15 2.14 2ai6A11 MET 1 HB3 0.00 -0.05 0.01 -0.04 2.03 1.95 2ai6A11 MET 1 HG2 0.00 -0.03 -0.02 -0.04 2.63 2.54 2ai6A11 MET 1 HG3 0.00 -0.00 -0.18 -0.04 2.56 2.34 2ai6A11 MET 1 HE3 0.00 0.06 0.01 -0.04 2.10 2.14 2ai6A11 ALA 2 H 0.00 0.32 0.21 -0.55 8.40 8.38 2ai6A11 ALA 2 HA 0.00 0.09 0.56 -0.75 4.34 4.24 2ai6A11 ALA 2 HB3 0.00 0.01 0.01 -0.04 1.41 1.39 2ai6A11 VAL 3 H 0.00 0.30 0.21 -0.55 8.24 8.20 2ai6A11 VAL 3 HA 0.00 0.15 0.47 -0.75 4.13 4.00 2ai6A11 VAL 3 HB 0.00 0.12 -0.27 -0.04 2.12 1.93 2ai6A11 VAL 3 HG13 0.00 -0.02 -0.15 -0.04 0.97 0.77 2ai6A11 VAL 3 HG23 0.01 0.09 0.04 -0.04 0.95 1.04 2ai6A11 ALA 4 H 0.01 0.32 0.14 -0.55 8.40 8.32 2ai6A11 ALA 4 HA 0.01 0.14 0.50 -0.75 4.34 4.23 2ai6A11 ALA 4 HB3 0.01 0.02 -0.01 -0.04 1.41 1.38 2ai6A11 ASP 5 H 0.01 0.27 0.15 -0.55 8.40 8.28 2ai6A11 ASP 5 HA 0.01 0.21 0.75 -0.75 4.63 4.84 2ai6A11 ASP 5 HB2 0.01 0.16 -0.17 -0.04 2.71 2.66 2ai6A11 ASP 5 HB3 0.01 -0.02 0.00 -0.04 2.70 2.65 2ai6A11 LEU 6 H 0.01 0.21 0.09 -0.55 8.37 8.13 2ai6A11 LEU 6 HA 0.01 0.11 0.25 -0.75 4.35 3.96 2ai6A11 LEU 6 HB2 0.01 -0.03 0.02 -0.04 1.64 1.60 2ai6A11 LEU 6 HB3 0.01 0.07 -0.10 -0.04 1.64 1.57 2ai6A11 LEU 6 HG 0.02 -0.03 -0.06 -0.04 1.64 1.53 2ai6A11 LEU 6 HD13 0.02 0.02 -0.29 -0.04 0.93 0.64 2ai6A11 LEU 6 HD23 0.01 0.02 -0.35 -0.04 0.89 0.53 2ai6A11 ALA 7 H 0.01 0.01 -0.33 -0.55 8.40 7.54 2ai6A11 ALA 7 HA 0.01 0.15 0.49 -0.75 4.34 4.23 2ai6A11 ALA 7 HB3 0.01 0.00 0.00 -0.04 1.41 1.38 2ai6A11 LEU 8 H 0.01 0.25 -0.26 -0.55 8.37 7.83 2ai6A11 LEU 8 HA 0.01 0.11 0.51 -0.75 4.35 4.22 2ai6A11 LEU 8 HB2 0.01 -0.04 0.11 -0.04 1.64 1.68 2ai6A11 LEU 8 HB3 0.01 0.02 0.06 -0.04 1.64 1.69 2ai6A11 LEU 8 HG 0.01 -0.12 -0.03 -0.04 1.64 1.46 2ai6A11 LEU 8 HD13 0.01 -0.02 0.01 -0.04 0.93 0.88 2ai6A11 LEU 8 HD23 0.01 0.02 -0.06 -0.04 0.89 0.82 2ai6A11 ILE 9 H 0.01 0.10 -0.29 -0.55 8.25 7.52 2ai6A11 ILE 9 HA 0.01 0.03 0.36 -0.75 4.18 3.83 2ai6A11 ILE 9 HB 0.01 0.16 -0.02 -0.04 1.89 2.00 2ai6A11 ILE 9 HG12 0.01 0.00 -0.08 -0.04 1.49 1.38 2ai6A11 ILE 9 HG13 0.01 0.04 -0.11 -0.04 1.21 1.11 2ai6A11 ILE 9 HG23 0.01 0.02 -0.21 -0.04 0.93 0.71 2ai6A11 ILE 9 HD13 0.00 -0.02 -0.15 -0.04 0.88 0.68 2ai6A11 PRO 10 HA 0.02 0.04 0.44 -0.51 4.44 4.43 2ai6A11 PRO 10 HB2 0.04 -0.04 -0.01 -0.04 2.28 2.24 2ai6A11 PRO 10 HB3 0.04 0.04 0.03 -0.04 2.02 2.08 2ai6A11 PRO 10 HG2 0.03 -0.02 0.04 -0.04 2.03 2.05 2ai6A11 PRO 10 HG3 0.03 0.08 0.08 -0.04 2.03 2.17 2ai6A11 PRO 10 HD2 0.02 0.02 0.14 -0.04 3.68 3.83 2ai6A11 PRO 10 HD3 0.02 0.20 0.21 -0.04 3.65 4.04 2ai6A11 ASP 11 H 0.02 0.14 0.20 -0.55 8.40 8.21 2ai6A11 ASP 11 HA 0.01 0.12 0.34 -0.75 4.63 4.35 2ai6A11 ASP 11 HB2 0.01 0.15 0.13 -0.04 2.71 2.96 2ai6A11 ASP 11 HB3 0.01 -0.03 0.15 -0.04 2.70 2.78 2ai6A11 VAL 12 H 0.02 0.20 0.11 -0.55 8.24 8.02 2ai6A11 VAL 12 HA 0.01 0.23 0.90 -0.75 4.13 4.53 2ai6A11 VAL 12 HB 0.00 0.04 0.01 -0.04 2.12 2.13 2ai6A11 VAL 12 HG13 -0.02 -0.02 -0.16 -0.04 0.97 0.72 2ai6A11 VAL 12 HG23 0.00 0.00 -0.33 -0.04 0.95 0.58 2ai6A11 ASP 13 H -0.01 0.46 0.11 -0.55 8.40 8.41 2ai6A11 ASP 13 HA -0.02 0.09 0.41 -0.75 4.63 4.36 2ai6A11 ASP 13 HB2 0.07 0.11 -0.06 -0.04 2.71 2.79 2ai6A11 ASP 13 HB3 0.11 -0.06 0.08 -0.04 2.70 2.80 2ai6A11 ILE 14 H -0.12 0.34 0.15 -0.55 8.25 8.08 2ai6A11 ILE 14 HA -0.53 0.22 0.83 -0.75 4.18 3.96 2ai6A11 ILE 14 HB -0.01 -0.02 -0.08 -0.04 1.89 1.74 2ai6A11 ILE 14 HG12 -0.07 -0.01 -0.12 -0.04 1.49 1.25 2ai6A11 ILE 14 HG13 -0.10 0.03 -0.16 -0.04 1.21 0.94 2ai6A11 ILE 14 HG23 -0.03 -0.03 -0.30 -0.04 0.93 0.54 2ai6A11 ILE 14 HD13 -0.00 -0.00 -0.18 -0.04 0.88 0.66 2ai6A11 ASP 15 H -0.75 0.46 0.14 -0.55 8.40 7.70 2ai6A11 ASP 15 HA -0.24 0.19 0.89 -0.75 4.63 4.72 2ai6A11 ASP 15 HB2 0.04 0.05 -0.07 -0.04 2.71 2.68 2ai6A11 ASP 15 HB3 -0.22 -0.15 0.26 -0.04 2.70 2.54 2ai6A11 SER 16 H -0.30 0.21 -0.01 -0.55 8.46 7.81 2ai6A11 SER 16 HA -0.33 -0.05 0.33 -0.75 4.49 3.69 2ai6A11 SER 16 HB2 -0.15 0.07 -0.04 -0.04 3.95 3.79 2ai6A11 SER 16 HB3 -0.19 -0.00 -0.06 -0.04 3.93 3.64 2ai6A11 ASP 17 H 0.08 -0.06 0.03 -0.55 8.40 7.90 2ai6A11 ASP 17 HA 0.01 0.17 0.55 -0.75 4.63 4.61 2ai6A11 ASP 17 HB2 -0.05 0.12 -0.13 -0.04 2.71 2.61 2ai6A11 ASP 17 HB3 0.04 -0.07 0.02 -0.04 2.70 2.66 2ai6A11 GLY 18 H 0.20 0.03 0.03 -0.55 8.43 8.15 2ai6A11 GLY 18 HA2 0.14 0.09 0.38 -0.51 4.01 4.10 2ai6A11 GLY 18 HA3 0.09 0.17 0.44 -0.51 4.01 4.19 2ai6A11 VAL 19 H 0.14 0.36 0.20 -0.55 8.24 8.39 2ai6A11 VAL 19 HA 0.05 0.20 0.77 -0.75 4.13 4.40 2ai6A11 VAL 19 HB 0.06 0.01 0.06 -0.04 2.12 2.21 2ai6A11 VAL 19 HG13 0.02 0.01 -0.01 -0.04 0.97 0.95 2ai6A11 VAL 19 HG23 0.05 -0.01 -0.10 -0.04 0.95 0.85 2ai6A11 PHE 20 H -0.18 0.75 0.38 -0.55 8.34 8.74 2ai6A11 PHE 20 HA -0.05 0.13 0.46 -0.75 4.62 4.41 2ai6A11 PHE 20 HB2 -0.11 -0.03 -0.28 -0.04 3.15 2.70 2ai6A11 PHE 20 HB3 -0.06 0.06 -0.10 -0.04 3.06 2.92 2ai6A11 PHE 20 HD2 -0.09 -0.04 -0.41 -0.04 7.28 6.69 2ai6A11 PHE 20 HE2 -0.14 -0.02 -0.26 -0.04 7.38 6.93 2ai6A11 PHE 20 HZ -0.16 0.03 -0.29 -0.04 7.32 6.86 2ai6A11 LYS 21 H 0.07 0.29 0.09 -0.55 8.42 8.32 2ai6A11 LYS 21 HA -0.01 0.12 1.03 -0.75 4.32 4.70 2ai6A11 LYS 21 HB2 -0.18 0.16 -0.01 -0.04 1.87 1.79 2ai6A11 LYS 21 HB3 -0.29 -0.04 0.17 -0.04 1.79 1.59 2ai6A11 LYS 21 HG2 -0.09 0.01 0.04 -0.04 1.46 1.38 2ai6A11 LYS 21 HG3 -0.26 0.06 -0.17 -0.04 1.46 1.05 2ai6A11 LYS 21 HD2 -0.07 -0.04 0.01 -0.04 1.69 1.54 2ai6A11 LYS 21 HD3 -0.05 -0.07 -0.23 -0.04 1.68 1.29 2ai6A11 LYS 21 HE2 -0.02 -0.03 -0.02 -0.04 2.99 2.88 2ai6A11 LYS 21 HE3 -0.01 -0.01 -0.01 -0.04 2.99 2.91 2ai6A11 TYR 22 H 0.25 0.61 0.42 -0.55 8.29 9.02 2ai6A11 TYR 22 HA 0.02 0.14 0.97 -0.75 4.56 4.94 2ai6A11 TYR 22 HB2 -0.01 0.12 0.05 -0.04 3.06 3.17 2ai6A11 TYR 22 HB3 -0.13 -0.07 -0.34 -0.04 2.98 2.40 2ai6A11 TYR 22 HD2 0.00 0.07 -0.22 -0.04 7.15 6.97 2ai6A11 TYR 22 HE2 0.14 0.02 -0.33 -0.04 6.85 6.64 2ai6A11 VAL 23 H -0.28 0.76 0.44 -0.55 8.24 8.60 2ai6A11 VAL 23 HA -0.55 0.03 0.88 -0.75 4.13 3.74 2ai6A11 VAL 23 HB 0.05 -0.06 -0.10 -0.04 2.12 1.97 2ai6A11 VAL 23 HG13 0.05 0.00 -0.16 -0.04 0.97 0.82 2ai6A11 VAL 23 HG23 0.03 0.01 0.02 -0.04 0.95 0.97 2ai6A11 LEU 24 H -0.27 0.63 0.35 -0.55 8.37 8.53 2ai6A11 LEU 24 HA -0.03 0.34 0.98 -0.75 4.35 4.89 2ai6A11 LEU 24 HB2 0.01 -0.05 -0.11 -0.04 1.64 1.45 2ai6A11 LEU 24 HB3 -0.13 -0.07 0.11 -0.04 1.64 1.50 2ai6A11 LEU 24 HG -0.07 0.03 -0.19 -0.04 1.64 1.37 2ai6A11 LEU 24 HD13 0.01 0.06 -0.14 -0.04 0.93 0.82 2ai6A11 LEU 24 HD23 -0.10 -0.03 -0.09 -0.04 0.89 0.62 2ai6A11 ILE 25 H -0.02 0.67 0.32 -0.55 8.25 8.67 2ai6A11 ILE 25 HA -0.07 0.12 1.24 -0.75 4.18 4.71 2ai6A11 ILE 25 HB 0.08 -0.03 -0.23 -0.04 1.89 1.67 2ai6A11 ILE 25 HG12 0.02 -0.01 -0.14 -0.04 1.49 1.32 2ai6A11 ILE 25 HG13 0.00 0.21 -0.42 -0.04 1.21 0.96 2ai6A11 ILE 25 HG23 0.08 -0.00 -0.26 -0.04 0.93 0.70 2ai6A11 ILE 25 HD13 0.09 -0.01 -0.22 -0.04 0.88 0.69 2ai6A11 ARG 26 H -0.08 0.68 0.41 -0.55 8.46 8.92 2ai6A11 ARG 26 HA -0.08 0.15 0.75 -0.75 4.34 4.41 2ai6A11 ARG 26 HB2 -0.08 -0.05 0.09 -0.04 1.90 1.83 2ai6A11 ARG 26 HB3 -0.13 -0.00 0.14 -0.04 1.80 1.77 2ai6A11 ARG 26 HG2 -0.33 0.01 -0.26 -0.04 1.67 1.05 2ai6A11 ARG 26 HG3 -0.09 0.01 -0.03 -0.04 1.67 1.52 2ai6A11 ARG 26 HD2 0.02 0.00 -0.06 -0.04 3.22 3.14 2ai6A11 ARG 26 HD3 0.09 0.03 -0.10 -0.04 3.22 3.20 2ai6A11 VAL 27 H -0.11 0.63 0.39 -0.55 8.24 8.59 2ai6A11 VAL 27 HA -0.19 0.15 0.89 -0.75 4.13 4.22 2ai6A11 VAL 27 HB -0.04 0.02 0.08 -0.04 2.12 2.14 2ai6A11 VAL 27 HG13 -0.02 0.02 -0.12 -0.04 0.97 0.80 2ai6A11 VAL 27 HG23 -0.03 0.02 -0.27 -0.04 0.95 0.63 2ai6A11 HIS 28 H -0.16 0.55 0.35 -0.55 8.41 8.60 2ai6A11 HIS 28 HA 0.00 0.25 0.87 -0.75 4.63 4.99 2ai6A11 HIS 28 HB2 0.01 -0.06 0.16 -0.04 3.26 3.32 2ai6A11 HIS 28 HB3 0.00 0.05 0.08 -0.04 3.20 3.29 2ai6A11 HIS 28 HD2 0.01 -0.05 -0.16 -0.04 6.97 6.72 2ai6A11 HIS 28 HE1 -0.01 -0.03 -0.12 -0.04 7.75 7.55 2ai6A11 SER 29 H 0.10 0.50 0.13 -0.55 8.46 8.65 2ai6A11 SER 29 HA 0.04 0.00 0.21 -0.75 4.49 3.98 2ai6A11 SER 29 HB2 0.02 0.01 0.14 -0.04 3.95 4.07 2ai6A11 SER 29 HB3 0.03 -0.05 -0.00 -0.04 3.93 3.87 2ai6A11 ALA 30 H 0.06 0.47 -0.21 -0.55 8.40 8.16 2ai6A11 ALA 30 HA 0.02 0.25 0.72 -0.75 4.34 4.57 2ai6A11 ALA 30 HB3 0.04 -0.01 0.03 -0.04 1.41 1.43 2ai6A11 PRO 31 HA 0.01 0.12 0.21 -0.51 4.44 4.27 2ai6A11 PRO 31 HB2 0.01 -0.00 0.04 -0.04 2.28 2.29 2ai6A11 PRO 31 HB3 0.01 0.08 -0.03 -0.04 2.02 2.04 2ai6A11 PRO 31 HG2 0.01 -0.06 -0.40 -0.04 2.03 1.54 2ai6A11 PRO 31 HG3 0.01 0.04 -0.19 -0.04 2.03 1.85 2ai6A11 PRO 31 HD2 0.02 0.20 -0.32 -0.04 3.68 3.53 2ai6A11 PRO 31 HD3 0.02 0.05 -0.10 -0.04 3.65 3.58 2ai6A11 ARG 32 H 0.01 0.65 0.60 -0.55 8.46 9.16 2ai6A11 ARG 32 HA 0.01 0.06 0.38 -0.75 4.34 4.03 2ai6A11 ARG 32 HB2 0.00 0.04 0.15 -0.04 1.90 2.05 2ai6A11 ARG 32 HB3 0.00 -0.03 0.26 -0.04 1.80 1.99 2ai6A11 ARG 32 HG2 0.00 -0.07 -0.05 -0.04 1.67 1.52 2ai6A11 ARG 32 HG3 0.00 -0.05 -0.18 -0.04 1.67 1.40 2ai6A11 ARG 32 HD2 0.00 0.09 -0.06 -0.04 3.22 3.22 2ai6A11 ARG 32 HD3 0.00 -0.03 0.02 -0.04 3.22 3.16 2ai6A11 SER 33 H 0.01 0.54 -0.40 -0.55 8.46 8.06 2ai6A11 SER 33 HA 0.01 0.03 0.26 -0.75 4.49 4.04 2ai6A11 SER 33 HB2 0.00 0.10 0.09 -0.04 3.95 4.10 2ai6A11 SER 33 HB3 0.00 -0.07 0.18 -0.04 3.93 4.01 2ai6A11 GLY 34 H 0.01 0.64 -0.22 -0.55 8.43 8.30 2ai6A11 GLY 34 HA2 0.00 0.08 0.32 -0.51 4.01 3.90 2ai6A11 GLY 34 HA3 0.00 -0.01 0.27 -0.51 4.01 3.77 2ai6A11 ALA 35 H 0.01 0.25 -0.26 -0.55 8.40 7.85 2ai6A11 ALA 35 HA 0.00 0.15 0.66 -0.75 4.34 4.40 2ai6A11 ALA 35 HB3 0.01 0.01 0.02 -0.04 1.41 1.40 2ai6A11 PRO 36 HA -0.00 0.19 0.50 -0.51 4.44 4.62 2ai6A11 PRO 36 HB2 -0.00 -0.01 0.12 -0.04 2.28 2.34 2ai6A11 PRO 36 HB3 -0.00 0.05 0.06 -0.04 2.02 2.09 2ai6A11 PRO 36 HG2 -0.00 -0.01 -0.05 -0.04 2.03 1.93 2ai6A11 PRO 36 HG3 -0.00 0.03 0.04 -0.04 2.03 2.06 2ai6A11 PRO 36 HD2 0.00 0.06 0.19 -0.04 3.68 3.89 2ai6A11 PRO 36 HD3 0.00 0.19 0.13 -0.04 3.65 3.93 2ai6A11 ALA 37 H 0.00 0.04 -0.51 -0.55 8.40 7.39 2ai6A11 ALA 37 HA 0.00 0.01 0.42 -0.75 4.34 4.02 2ai6A11 ALA 37 HB3 0.01 0.01 0.07 -0.04 1.41 1.47 2ai6A11 ALA 38 H 0.00 0.08 0.09 -0.55 8.40 8.03 2ai6A11 ALA 38 HA -0.00 0.14 0.62 -0.75 4.34 4.34 2ai6A11 ALA 38 HB3 -0.04 0.03 0.06 -0.04 1.41 1.42 2ai6A11 GLU 39 H 0.02 0.10 0.05 -0.55 8.60 8.22 2ai6A11 GLU 39 HA 0.03 0.17 0.77 -0.75 4.29 4.50 2ai6A11 GLU 39 HB2 0.02 -0.03 0.08 -0.04 2.09 2.12 2ai6A11 GLU 39 HB3 0.02 0.05 0.15 -0.04 1.99 2.17 2ai6A11 GLU 39 HG2 0.01 -0.10 0.09 -0.04 2.34 2.29 2ai6A11 GLU 39 HG3 0.01 0.04 0.06 -0.04 2.34 2.41 2ai6A11 SER 40 H 0.03 0.27 0.23 -0.55 8.46 8.45 2ai6A11 SER 40 HA 0.05 0.25 0.69 -0.75 4.49 4.72 2ai6A11 SER 40 HB2 0.07 -0.06 -0.06 -0.04 3.95 3.86 2ai6A11 SER 40 HB3 0.04 0.01 0.05 -0.04 3.93 3.98 2ai6A11 LYS 41 H -0.02 0.58 0.39 -0.55 8.42 8.81 2ai6A11 LYS 41 HA -0.01 0.05 0.50 -0.75 4.32 4.11 2ai6A11 LYS 41 HB2 -0.01 0.05 0.13 -0.04 1.87 2.00 2ai6A11 LYS 41 HB3 -0.00 0.06 0.08 -0.04 1.79 1.88 2ai6A11 LYS 41 HG2 0.00 0.02 -0.16 -0.04 1.46 1.28 2ai6A11 LYS 41 HG3 0.00 -0.13 -0.18 -0.04 1.46 1.11 2ai6A11 LYS 41 HD2 -0.00 0.01 -0.08 -0.04 1.69 1.58 2ai6A11 LYS 41 HD3 -0.01 -0.10 -0.25 -0.04 1.68 1.28 2ai6A11 LYS 41 HE2 -0.00 -0.01 -0.24 -0.04 2.99 2.70 2ai6A11 LYS 41 HE3 -0.01 0.15 -0.19 -0.04 2.99 2.91 2ai6A11 GLU 42 H -0.02 0.16 0.20 -0.55 8.60 8.39 2ai6A11 GLU 42 HA -0.04 0.28 0.95 -0.75 4.29 4.73 2ai6A11 GLU 42 HB2 -0.03 -0.03 0.05 -0.04 2.09 2.04 2ai6A11 GLU 42 HB3 -0.03 0.01 -0.10 -0.04 1.99 1.83 2ai6A11 GLU 42 HG2 -0.05 -0.06 -0.10 -0.04 2.34 2.08 2ai6A11 GLU 42 HG3 -0.05 0.02 -0.28 -0.04 2.34 1.99 2ai6A11 ILE 43 H -0.01 0.56 0.39 -0.55 8.25 8.65 2ai6A11 ILE 43 HA 0.01 0.25 0.90 -0.75 4.18 4.59 2ai6A11 ILE 43 HB 0.03 0.16 0.08 -0.04 1.89 2.11 2ai6A11 ILE 43 HG12 0.00 0.06 -0.01 -0.04 1.49 1.50 2ai6A11 ILE 43 HG13 0.03 -0.16 -0.15 -0.04 1.21 0.89 2ai6A11 ILE 43 HG23 0.01 0.03 -0.20 -0.04 0.93 0.72 2ai6A11 ILE 43 HD13 0.03 -0.01 -0.15 -0.04 0.88 0.71 2ai6A11 VAL 44 H 0.03 0.77 0.36 -0.55 8.24 8.86 2ai6A11 VAL 44 HA 0.11 0.16 0.94 -0.75 4.13 4.59 2ai6A11 VAL 44 HB 0.03 0.01 0.17 -0.04 2.12 2.29 2ai6A11 VAL 44 HG13 0.13 -0.02 -0.15 -0.04 0.97 0.89 2ai6A11 VAL 44 HG23 0.04 0.01 -0.18 -0.04 0.95 0.78 2ai6A11 ARG 45 H 0.09 0.48 0.38 -0.55 8.46 8.86 2ai6A11 ARG 45 HA -0.06 0.45 0.85 -0.75 4.34 4.83 2ai6A11 ARG 45 HB2 0.09 -0.09 0.02 -0.04 1.90 1.88 2ai6A11 ARG 45 HB3 0.13 -0.06 0.00 -0.04 1.80 1.83 2ai6A11 ARG 45 HG2 0.11 -0.00 -0.20 -0.04 1.67 1.54 2ai6A11 ARG 45 HG3 0.25 -0.05 -0.06 -0.04 1.67 1.77 2ai6A11 ARG 45 HD2 0.24 -0.03 -0.06 -0.04 3.22 3.33 2ai6A11 ARG 45 HD3 0.13 0.13 0.15 -0.04 3.22 3.59 2ai6A11 GLY 46 H -0.56 0.41 0.25 -0.55 8.43 7.99 2ai6A11 GLY 46 HA2 -0.01 0.05 0.61 -0.51 4.01 4.15 2ai6A11 GLY 46 HA3 0.21 0.02 0.44 -0.51 4.01 4.17 2ai6A11 TYR 47 H -0.11 0.47 0.28 -0.55 8.29 8.37 2ai6A11 TYR 47 HA -0.52 0.20 0.79 -0.75 4.56 4.28 2ai6A11 TYR 47 HB2 -1.94 -0.13 -0.01 -0.04 3.06 0.94 2ai6A11 TYR 47 HB3 -1.31 -0.03 0.08 -0.04 2.98 1.68 2ai6A11 TYR 47 HD2 -0.47 -0.03 -0.08 -0.04 7.15 6.54 2ai6A11 TYR 47 HE2 0.07 0.04 -0.10 -0.04 6.85 6.82 2ai6A11 LYS 48 H -0.19 0.28 0.17 -0.55 8.42 8.13 2ai6A11 LYS 48 HA 0.00 0.06 0.55 -0.75 4.32 4.17 2ai6A11 LYS 48 HB2 0.04 0.05 0.11 -0.04 1.87 2.02 2ai6A11 LYS 48 HB3 0.02 0.06 0.16 -0.04 1.79 1.99 2ai6A11 LYS 48 HG2 -0.01 -0.00 0.11 -0.04 1.46 1.51 2ai6A11 LYS 48 HG3 0.08 0.00 -0.07 -0.04 1.46 1.43 2ai6A11 LYS 48 HD2 0.04 0.01 -0.00 -0.04 1.69 1.70 2ai6A11 LYS 48 HD3 0.02 0.00 0.02 -0.04 1.68 1.68 2ai6A11 LYS 48 HE2 0.03 0.04 0.01 -0.04 2.99 3.02 2ai6A11 LYS 48 HE3 0.07 -0.02 -0.01 -0.04 2.99 3.00 2ai6A11 TRP 49 H -0.19 0.06 -0.16 -0.55 7.97 7.13 2ai6A11 TRP 49 HA -0.04 0.14 0.46 -0.75 4.62 4.42 2ai6A11 TRP 49 HB2 -0.08 0.05 0.04 -0.04 3.23 3.19 2ai6A11 TRP 49 HB3 -0.05 0.05 0.07 -0.04 3.23 3.25 2ai6A11 TRP 49 HD1 -0.08 0.04 0.02 -0.04 7.22 7.16 2ai6A11 TRP 49 HE1 -0.55 0.06 -0.03 -0.04 10.20 9.65 2ai6A11 TRP 49 HE3 -0.12 0.00 -0.43 -0.04 7.59 7.00 2ai6A11 TRP 49 HZ2 -1.32 0.06 -0.07 -0.04 7.44 6.07 2ai6A11 TRP 49 HZ3 -0.08 -0.01 -0.20 -0.04 7.13 6.80 2ai6A11 TRP 49 HH2 -0.18 0.02 -0.08 -0.04 7.19 6.91 2ai6A11 ALA 50 H -0.65 0.09 -0.42 -0.55 8.40 6.88 2ai6A11 ALA 50 HA -0.12 0.10 0.69 -0.75 4.34 4.25 2ai6A11 ALA 50 HB3 -0.33 0.01 0.06 -0.04 1.41 1.10 2ai6A11 GLU 51 H -0.27 0.54 -0.20 -0.55 8.60 8.13 2ai6A11 GLU 51 HA -0.10 0.07 0.37 -0.75 4.29 3.88 2ai6A11 GLU 51 HB2 -0.06 0.15 0.15 -0.04 2.09 2.28 2ai6A11 GLU 51 HB3 -0.03 -0.04 0.06 -0.04 1.99 1.93 2ai6A11 GLU 51 HG2 0.02 0.02 0.12 -0.04 2.34 2.46 2ai6A11 GLU 51 HG3 0.06 0.01 0.08 -0.04 2.34 2.45 2ai6A11 TYR 52 H -0.59 0.12 -0.59 -0.55 8.29 6.68 2ai6A11 TYR 52 HA -0.29 0.14 0.68 -0.75 4.56 4.33 2ai6A11 TYR 52 HB2 -0.01 -0.14 -0.01 -0.04 3.06 2.85 2ai6A11 TYR 52 HB3 -0.03 0.15 0.07 -0.04 2.98 3.12 2ai6A11 TYR 52 HD2 0.03 -0.02 -0.20 -0.04 7.15 6.92 2ai6A11 TYR 52 HE2 0.05 0.06 -0.02 -0.04 6.85 6.90 2ai6A11 HIS 53 H -0.60 0.20 0.14 -0.55 8.41 7.60 2ai6A11 HIS 53 HA 0.06 0.14 0.23 -0.75 4.63 4.30 2ai6A11 HIS 53 HB2 0.04 -0.04 0.04 -0.04 3.26 3.26 2ai6A11 HIS 53 HB3 0.09 0.12 0.11 -0.04 3.20 3.47 2ai6A11 HIS 53 HD2 -0.02 -0.02 0.19 -0.04 6.97 7.08 2ai6A11 HIS 53 HE1 -0.03 0.15 -0.01 -0.04 7.75 7.82 2ai6A11 ALA 54 H 0.22 0.09 -0.27 -0.55 8.40 7.89 2ai6A11 ALA 54 HA 0.56 0.08 0.39 -0.75 4.34 4.62 2ai6A11 ALA 54 HB3 0.21 0.05 0.01 -0.04 1.41 1.63 2ai6A11 ASP 55 H 0.22 0.40 -0.33 -0.55 8.40 8.15 2ai6A11 ASP 55 HA 0.21 0.11 0.36 -0.75 4.63 4.55 2ai6A11 ASP 55 HB2 -0.17 -0.01 0.12 -0.04 2.71 2.61 2ai6A11 ASP 55 HB3 -0.02 -0.02 0.12 -0.04 2.70 2.74 2ai6A11 ILE 56 H 0.13 0.21 -0.15 -0.55 8.25 7.88 2ai6A11 ILE 56 HA 0.23 0.08 0.52 -0.75 4.18 4.26 2ai6A11 ILE 56 HB 0.12 0.04 -0.11 -0.04 1.89 1.89 2ai6A11 ILE 56 HG12 0.01 -0.02 0.03 -0.04 1.49 1.46 2ai6A11 ILE 56 HG13 0.11 0.10 0.02 -0.04 1.21 1.40 2ai6A11 ILE 56 HG23 0.05 -0.01 -0.06 -0.04 0.93 0.87 2ai6A11 ILE 56 HD13 -0.02 0.00 -0.17 -0.04 0.88 0.65 2ai6A11 TYR 57 H 0.31 0.51 -0.11 -0.55 8.29 8.45 2ai6A11 TYR 57 HA 0.04 0.02 0.33 -0.75 4.56 4.20 2ai6A11 TYR 57 HB2 0.07 -0.03 0.05 -0.04 3.06 3.10 2ai6A11 TYR 57 HB3 0.21 0.04 0.12 -0.04 2.98 3.31 2ai6A11 TYR 57 HD2 -0.00 0.00 -0.05 -0.04 7.15 7.06 2ai6A11 TYR 57 HE2 -0.06 0.03 -0.17 -0.04 6.85 6.60 2ai6A11 ASP 58 H 0.15 0.56 -0.21 -0.55 8.40 8.35 2ai6A11 ASP 58 HA -0.21 0.04 0.36 -0.75 4.63 4.06 2ai6A11 ASP 58 HB2 0.08 0.00 0.09 -0.04 2.71 2.85 2ai6A11 ASP 58 HB3 0.09 0.07 0.15 -0.04 2.70 2.97 2ai6A11 LYS 59 H 0.09 0.54 -0.08 -0.55 8.42 8.41 2ai6A11 LYS 59 HA 0.02 0.03 0.35 -0.75 4.32 3.96 2ai6A11 LYS 59 HB2 0.15 0.05 0.12 -0.04 1.87 2.15 2ai6A11 LYS 59 HB3 0.23 -0.01 0.17 -0.04 1.79 2.15 2ai6A11 LYS 59 HG2 -0.01 -0.00 -0.01 -0.04 1.46 1.41 2ai6A11 LYS 59 HG3 0.07 -0.04 -0.04 -0.04 1.46 1.41 2ai6A11 LYS 59 HD2 0.28 -0.03 -0.13 -0.04 1.69 1.77 2ai6A11 LYS 59 HD3 0.09 -0.00 -0.46 -0.04 1.68 1.27 2ai6A11 LYS 59 HE2 0.07 -0.03 -0.07 -0.04 2.99 2.92 2ai6A11 LYS 59 HE3 0.13 0.02 -0.09 -0.04 2.99 3.02 2ai6A11 VAL 60 H 0.06 0.69 -0.13 -0.55 8.24 8.31 2ai6A11 VAL 60 HA 0.05 0.02 0.35 -0.75 4.13 3.79 2ai6A11 VAL 60 HB 0.05 0.07 0.05 -0.04 2.12 2.25 2ai6A11 VAL 60 HG13 0.04 -0.01 -0.16 -0.04 0.97 0.80 2ai6A11 VAL 60 HG23 0.14 -0.02 -0.04 -0.04 0.95 1.00 2ai6A11 SER 61 H -0.19 0.63 -0.15 -0.55 8.46 8.20 2ai6A11 SER 61 HA -0.11 -0.04 0.30 -0.75 4.49 3.88 2ai6A11 SER 61 HB2 -0.35 0.08 0.12 -0.04 3.95 3.75 2ai6A11 SER 61 HB3 -0.23 -0.04 0.02 -0.04 3.93 3.65 2ai6A11 GLY 62 H -0.08 0.54 -0.30 -0.55 8.43 8.05 2ai6A11 GLY 62 HA2 -0.04 0.01 0.39 -0.51 4.01 3.87 2ai6A11 GLY 62 HA3 -0.03 0.06 0.30 -0.51 4.01 3.83 2ai6A11 ASP 63 H -0.02 0.47 -0.07 -0.55 8.40 8.25 2ai6A11 ASP 63 HA -0.01 0.03 0.38 -0.75 4.63 4.27 2ai6A11 ASP 63 HB2 0.01 0.00 0.10 -0.04 2.71 2.78 2ai6A11 ASP 63 HB3 0.01 0.05 0.13 -0.04 2.70 2.86 2ai6A11 MET 64 H -0.01 0.74 -0.04 -0.55 8.47 8.61 2ai6A11 MET 64 HA -0.00 -0.01 0.33 -0.75 4.52 4.09 2ai6A11 MET 64 HB2 -0.03 0.08 -0.01 -0.04 2.15 2.15 2ai6A11 MET 64 HB3 -0.01 -0.09 -0.13 -0.04 2.03 1.75 2ai6A11 MET 64 HG2 0.00 0.15 -0.06 -0.04 2.63 2.68 2ai6A11 MET 64 HG3 -0.01 -0.06 -0.18 -0.04 2.56 2.26 2ai6A11 MET 64 HE3 0.02 -0.01 -0.14 -0.04 2.10 1.92 2ai6A11 GLN 65 H -0.02 0.66 -0.21 -0.55 8.47 8.35 2ai6A11 GLN 65 HA -0.00 0.20 0.36 -0.75 4.36 4.16 2ai6A11 GLN 65 HB2 -0.02 0.11 0.17 -0.04 2.15 2.36 2ai6A11 GLN 65 HB3 -0.01 -0.06 0.02 -0.04 2.02 1.92 2ai6A11 GLN 65 HG2 -0.00 0.09 0.08 -0.04 2.40 2.53 2ai6A11 GLN 65 HG3 -0.02 -0.07 0.03 -0.04 2.39 2.29 2ai6A11 GLN 65 HE21 -0.03 -0.08 0.03 -0.04 6.97 6.85 2ai6A11 GLN 65 HE22 -0.04 -0.06 -0.03 -0.04 7.69 7.52 2ai6A11 LYS 66 H -0.01 0.48 -0.18 -0.55 8.42 8.15 2ai6A11 LYS 66 HA -0.01 0.03 0.56 -0.75 4.32 4.15 2ai6A11 LYS 66 HB2 -0.01 -0.03 0.12 -0.04 1.87 1.91 2ai6A11 LYS 66 HB3 -0.01 0.14 0.23 -0.04 1.79 2.11 2ai6A11 LYS 66 HG2 -0.00 0.01 -0.20 -0.04 1.46 1.23 2ai6A11 LYS 66 HG3 -0.01 -0.04 0.02 -0.04 1.46 1.40 2ai6A11 LYS 66 HD2 -0.01 -0.04 -0.03 -0.04 1.69 1.57 2ai6A11 LYS 66 HD3 -0.01 -0.03 -0.01 -0.04 1.68 1.58 2ai6A11 LYS 66 HE2 -0.01 0.08 0.07 -0.04 2.99 3.09 2ai6A11 LYS 66 HE3 -0.00 -0.00 -0.04 -0.04 2.99 2.90 2ai6A11 GLN 67 H -0.00 0.53 -0.10 -0.55 8.47 8.35 2ai6A11 GLN 67 HA 0.00 0.04 0.50 -0.75 4.36 4.15 2ai6A11 GLN 67 HB2 0.00 0.08 0.13 -0.04 2.15 2.32 2ai6A11 GLN 67 HB3 0.01 -0.12 0.04 -0.04 2.02 1.91 2ai6A11 GLN 67 HG2 0.00 -0.02 -0.02 -0.04 2.40 2.33 2ai6A11 GLN 67 HG3 0.00 0.21 0.01 -0.04 2.39 2.57 2ai6A11 GLN 67 HE21 0.01 0.00 -0.13 -0.04 6.97 6.81 2ai6A11 GLN 67 HE22 0.01 -0.01 -0.05 -0.04 7.69 7.61 2ai6A11 GLY 68 H 0.00 0.31 -0.34 -0.55 8.43 7.86 2ai6A11 GLY 68 HA2 0.01 0.21 0.28 -0.51 4.01 4.00 2ai6A11 GLY 68 HA3 0.01 -0.18 0.82 -0.51 4.01 4.14 2ai6A11 CYS 69 H 0.01 0.42 0.01 -0.55 8.50 8.39 2ai6A11 CYS 69 HA 0.04 -0.01 0.22 -0.75 4.58 4.08 2ai6A11 CYS 69 HB2 0.00 -0.00 -0.12 -0.04 2.97 2.81 2ai6A11 CYS 69 HB3 0.01 -0.05 -0.01 -0.04 2.97 2.87 2ai6A11 ASP 70 H 0.07 0.20 0.23 -0.55 8.40 8.36 2ai6A11 ASP 70 HA 0.05 0.17 0.71 -0.75 4.63 4.79 2ai6A11 ASP 70 HB2 0.08 0.12 0.00 -0.04 2.71 2.87 2ai6A11 ASP 70 HB3 0.22 -0.05 0.09 -0.04 2.70 2.92 2ai6A11 CYS 71 H 0.05 0.26 0.17 -0.55 8.50 8.43 2ai6A11 CYS 71 HA -0.19 0.22 0.93 -0.75 4.58 4.79 2ai6A11 CYS 71 HB2 0.02 -0.05 -0.11 -0.04 2.97 2.79 2ai6A11 CYS 71 HB3 0.01 0.09 -0.01 -0.04 2.97 3.02 2ai6A11 GLU 72 H -0.05 0.54 0.25 -0.55 8.60 8.80 2ai6A11 GLU 72 HA -0.02 0.10 0.78 -0.75 4.29 4.40 2ai6A11 GLU 72 HB2 0.01 0.09 -0.22 -0.04 2.09 1.93 2ai6A11 GLU 72 HB3 -0.06 -0.05 -0.01 -0.04 1.99 1.83 2ai6A11 GLU 72 HG2 -0.17 0.04 -0.42 -0.04 2.34 1.75 2ai6A11 GLU 72 HG3 -0.20 -0.01 0.01 -0.04 2.34 2.10 2ai6A11 CYS 73 H -0.99 0.18 0.13 -0.55 8.50 7.27 2ai6A11 CYS 73 HA -0.24 0.10 0.80 -0.75 4.58 4.49 2ai6A11 CYS 73 HB2 -0.57 0.00 0.04 -0.04 2.97 2.40 2ai6A11 CYS 73 HB3 -0.60 -0.04 0.09 -0.04 2.97 2.38 2ai6A11 LEU 74 H -0.16 0.49 0.52 -0.55 8.37 8.68 2ai6A11 LEU 74 HA -0.12 0.10 0.58 -0.75 4.35 4.16 2ai6A11 LEU 74 HB2 -0.11 -0.06 0.09 -0.04 1.64 1.52 2ai6A11 LEU 74 HB3 -0.09 -0.01 0.09 -0.04 1.64 1.58 2ai6A11 LEU 74 HG -0.09 -0.02 0.07 -0.04 1.64 1.56 2ai6A11 LEU 74 HD13 -0.06 -0.02 -0.04 -0.04 0.93 0.77 2ai6A11 LEU 74 HD23 -0.07 0.01 -0.02 -0.04 0.89 0.78 2ai6A11 GLY 75 H -0.15 0.29 0.10 -0.55 8.43 8.13 2ai6A11 GLY 75 HA2 -0.00 0.17 0.07 -0.51 4.01 3.74 2ai6A11 GLY 75 HA3 -0.07 0.15 0.11 -0.51 4.01 3.69 2ai6A11 GLY 76 H -0.05 0.67 0.30 -0.55 8.43 8.81 2ai6A11 GLY 76 HA2 -0.41 0.01 0.39 -0.51 4.01 3.48 2ai6A11 GLY 76 HA3 -0.22 0.09 0.61 -0.51 4.01 3.98 2ai6A11 GLY 77 H 0.06 0.55 0.24 -0.55 8.43 8.75 2ai6A11 GLY 77 HA2 0.06 -0.00 0.16 -0.51 4.01 3.71 2ai6A11 GLY 77 HA3 0.35 0.20 0.18 -0.51 4.01 4.24 2ai6A11 ARG 78 H 0.03 0.78 0.35 -0.55 8.46 9.07 2ai6A11 ARG 78 HA -0.01 0.15 1.06 -0.75 4.34 4.79 2ai6A11 ARG 78 HB2 -0.17 -0.02 -0.02 -0.04 1.90 1.65 2ai6A11 ARG 78 HB3 -0.07 -0.09 0.01 -0.04 1.80 1.61 2ai6A11 ARG 78 HG2 0.02 0.01 -0.10 -0.04 1.67 1.57 2ai6A11 ARG 78 HG3 -0.07 0.13 0.04 -0.04 1.67 1.72 2ai6A11 ARG 78 HD2 -0.03 0.03 -0.05 -0.04 3.22 3.12 2ai6A11 ARG 78 HD3 -0.15 -0.01 -0.02 -0.04 3.22 3.00 2ai6A11 ILE 79 H -0.34 0.77 0.41 -0.55 8.25 8.54 2ai6A11 ILE 79 HA -0.43 0.28 1.08 -0.75 4.18 4.36 2ai6A11 ILE 79 HB -1.50 -0.01 -0.09 -0.04 1.89 0.25 2ai6A11 ILE 79 HG12 -0.51 0.04 -0.14 -0.04 1.49 0.85 2ai6A11 ILE 79 HG13 -0.39 -0.11 -0.51 -0.04 1.21 0.16 2ai6A11 ILE 79 HG23 -0.47 0.02 -0.20 -0.04 0.93 0.23 2ai6A11 ILE 79 HD13 -0.53 -0.00 -0.24 -0.04 0.88 0.07 2ai6A11 SER 80 H -0.33 0.71 0.37 -0.55 8.46 8.67 2ai6A11 SER 80 HA -0.05 0.17 1.02 -0.75 4.49 4.87 2ai6A11 SER 80 HB2 -0.29 0.00 0.01 -0.04 3.95 3.63 2ai6A11 SER 80 HB3 -0.03 -0.00 0.09 -0.04 3.93 3.95 2ai6A11 HIS 81 H 0.10 0.78 0.31 -0.55 8.41 9.06 2ai6A11 HIS 81 HA -0.02 0.22 0.89 -0.75 4.63 4.96 2ai6A11 HIS 81 HB2 0.07 -0.09 -0.13 -0.04 3.26 3.07 2ai6A11 HIS 81 HB3 0.04 -0.01 0.08 -0.04 3.20 3.28 2ai6A11 HIS 81 HD2 0.01 -0.04 -0.12 -0.04 6.97 6.78 2ai6A11 HIS 81 HE1 -0.04 0.03 0.05 -0.04 7.75 7.74 2ai6A11 GLN 82 H -0.01 0.10 -0.08 -0.55 8.47 7.94 2ai6A11 GLN 82 HA -0.07 0.15 0.60 -0.75 4.36 4.28 2ai6A11 GLN 82 HB2 -0.02 -0.01 0.02 -0.04 2.15 2.11 2ai6A11 GLN 82 HB3 -0.02 0.05 0.15 -0.04 2.02 2.16 2ai6A11 GLN 82 HG2 0.02 -0.07 0.09 -0.04 2.40 2.40 2ai6A11 GLN 82 HG3 0.02 0.02 0.02 -0.04 2.39 2.42 2ai6A11 GLN 82 HE21 0.04 0.26 -0.02 -0.04 6.97 7.21 2ai6A11 GLN 82 HE22 0.02 0.02 -0.03 -0.04 7.69 7.66 2ai6A11 SER 83 H -0.06 0.09 -0.82 -0.55 8.46 7.12 2ai6A11 SER 83 HA -0.05 0.03 0.20 -0.75 4.49 3.91 2ai6A11 SER 83 HB2 -0.04 0.16 -0.07 -0.04 3.95 3.96 2ai6A11 SER 83 HB3 0.00 -0.07 -0.10 -0.04 3.93 3.71 2ai6A11 GLN 84 H -0.14 0.12 -0.47 -0.55 8.47 7.44 2ai6A11 GLN 84 HA -0.11 0.01 0.24 -0.75 4.36 3.74 2ai6A11 GLN 84 HB2 -0.05 0.12 0.11 -0.04 2.15 2.30 2ai6A11 GLN 84 HB3 -0.05 -0.04 0.18 -0.04 2.02 2.07 2ai6A11 GLN 84 HG2 -0.06 -0.03 0.01 -0.04 2.40 2.28 2ai6A11 GLN 84 HG3 -0.05 0.15 -0.17 -0.04 2.39 2.27 2ai6A11 GLN 84 HE21 -0.03 -0.01 0.01 -0.04 6.97 6.90 2ai6A11 GLN 84 HE22 -0.03 -0.02 0.00 -0.04 7.69 7.61 2ai6A11 ASP 85 H -0.14 0.28 -0.19 -0.55 8.40 7.81 2ai6A11 ASP 85 HA -0.08 0.10 0.51 -0.75 4.63 4.40 2ai6A11 ASP 85 HB2 -0.04 0.20 -0.28 -0.04 2.71 2.55 2ai6A11 ASP 85 HB3 -0.03 -0.02 -0.21 -0.04 2.70 2.40 2ai6A11 LYS 86 H -0.17 0.15 0.09 -0.55 8.42 7.93 2ai6A11 LYS 86 HA 0.12 0.10 0.42 -0.75 4.32 4.20 2ai6A11 LYS 86 HB2 -0.17 0.04 0.03 -0.04 1.87 1.73 2ai6A11 LYS 86 HB3 -0.16 0.01 0.08 -0.04 1.79 1.68 2ai6A11 LYS 86 HG2 -1.29 -0.03 -0.08 -0.04 1.46 0.02 2ai6A11 LYS 86 HG3 -0.94 0.07 -0.02 -0.04 1.46 0.52 2ai6A11 LYS 86 HD2 -0.35 -0.09 0.11 -0.04 1.69 1.31 2ai6A11 LYS 86 HD3 -0.71 0.02 0.03 -0.04 1.68 0.97 2ai6A11 LYS 86 HE2 -0.17 -0.00 0.03 -0.04 2.99 2.81 2ai6A11 LYS 86 HE3 -0.15 0.01 0.03 -0.04 2.99 2.83 2ai6A11 LYS 87 H -0.05 -0.08 -0.37 -0.55 8.42 7.37 2ai6A11 LYS 87 HA 0.26 0.27 0.44 -0.75 4.32 4.53 2ai6A11 LYS 87 HB2 0.26 -0.03 -0.00 -0.04 1.87 2.05 2ai6A11 LYS 87 HB3 0.10 -0.05 -0.10 -0.04 1.79 1.70 2ai6A11 LYS 87 HG2 0.11 -0.04 -0.26 -0.04 1.46 1.24 2ai6A11 LYS 87 HG3 0.15 0.09 -0.01 -0.04 1.46 1.64 2ai6A11 LYS 87 HD2 0.11 -0.01 -0.12 -0.04 1.69 1.63 2ai6A11 LYS 87 HD3 0.11 -0.04 -0.17 -0.04 1.68 1.54 2ai6A11 LYS 87 HE2 0.12 -0.00 -0.31 -0.04 2.99 2.76 2ai6A11 LYS 87 HE3 0.28 -0.01 -0.11 -0.04 2.99 3.10 2ai6A11 ILE 88 H 0.09 0.31 0.31 -0.55 8.25 8.42 2ai6A11 ILE 88 HA 0.11 0.16 0.87 -0.75 4.18 4.57 2ai6A11 ILE 88 HB -0.04 -0.05 -0.07 -0.04 1.89 1.69 2ai6A11 ILE 88 HG12 -0.25 0.14 -0.30 -0.04 1.49 1.04 2ai6A11 ILE 88 HG13 -0.04 0.06 -0.17 -0.04 1.21 1.02 2ai6A11 ILE 88 HG23 -0.02 -0.03 -0.11 -0.04 0.93 0.72 2ai6A11 ILE 88 HD13 -0.12 -0.03 -0.14 -0.04 0.88 0.55 2ai6A11 HIS 89 H -0.04 0.63 0.37 -0.55 8.41 8.82 2ai6A11 HIS 89 HA -0.11 0.22 0.97 -0.75 4.63 4.96 2ai6A11 HIS 89 HB2 -0.12 0.01 -0.23 -0.04 3.26 2.88 2ai6A11 HIS 89 HB3 -0.33 -0.04 -0.02 -0.04 3.20 2.76 2ai6A11 HIS 89 HD2 -0.74 -0.06 -0.34 -0.04 6.97 5.78 2ai6A11 HIS 89 HE1 -0.05 0.08 -0.35 -0.04 7.75 7.39 2ai6A11 VAL 90 H -0.64 0.54 0.38 -0.55 8.24 7.97 2ai6A11 VAL 90 HA -0.40 0.20 0.96 -0.75 4.13 4.13 2ai6A11 VAL 90 HB -0.22 -0.02 0.13 -0.04 2.12 1.97 2ai6A11 VAL 90 HG13 -0.50 -0.01 -0.14 -0.04 0.97 0.28 2ai6A11 VAL 90 HG23 -0.32 0.02 -0.22 -0.04 0.95 0.40 2ai6A11 TYR 91 H -0.11 0.70 0.36 -0.55 8.29 8.69 2ai6A11 TYR 91 HA -0.22 0.15 0.59 -0.75 4.56 4.33 2ai6A11 TYR 91 HB2 0.04 0.07 0.01 -0.04 3.06 3.14 2ai6A11 TYR 91 HB3 0.07 0.04 -0.05 -0.04 2.98 3.00 2ai6A11 TYR 91 HD2 -0.01 0.03 -0.19 -0.04 7.15 6.94 2ai6A11 TYR 91 HE2 -0.08 0.01 -0.17 -0.04 6.85 6.57 2ai6A11 GLY 92 H 0.07 0.53 0.11 -0.55 8.43 8.59 2ai6A11 GLY 92 HA2 0.08 0.21 0.51 -0.51 4.01 4.29 2ai6A11 GLY 92 HA3 -0.36 -0.11 0.57 -0.51 4.01 3.60 2ai6A11 TYR 93 H -0.30 0.23 0.29 -0.55 8.29 7.96 2ai6A11 TYR 93 HA 0.15 0.24 0.66 -0.75 4.56 4.86 2ai6A11 TYR 93 HB2 0.08 -0.07 -0.10 -0.04 3.06 2.93 2ai6A11 TYR 93 HB3 0.15 0.12 -0.01 -0.04 2.98 3.20 2ai6A11 TYR 93 HD2 0.14 0.12 -0.27 -0.04 7.15 7.10 2ai6A11 TYR 93 HE2 0.00 0.03 -0.04 -0.04 6.85 6.80 2ai6A11 SER 94 H 0.04 0.59 -0.11 -0.55 8.46 8.44 2ai6A11 SER 94 HA -1.14 0.07 0.53 -0.75 4.49 3.20 2ai6A11 SER 94 HB2 -0.47 0.04 0.08 -0.04 3.95 3.55 2ai6A11 SER 94 HB3 -0.09 0.22 0.13 -0.04 3.93 4.15 2ai6A11 MET 95 H 0.04 0.13 0.25 -0.55 8.47 8.34 2ai6A11 MET 95 HA 0.19 0.17 0.44 -0.75 4.52 4.56 2ai6A11 MET 95 HB2 0.21 -0.12 0.13 -0.04 2.15 2.33 2ai6A11 MET 95 HB3 0.11 0.09 0.14 -0.04 2.03 2.33 2ai6A11 MET 95 HG2 0.20 0.07 0.10 -0.04 2.63 2.97 2ai6A11 MET 95 HG3 0.37 -0.04 0.18 -0.04 2.56 3.03 2ai6A11 MET 95 HE3 0.07 0.00 0.16 -0.04 2.10 2.30 2ai6A11 ALA 96 H -0.16 -0.21 -0.39 -0.55 8.40 7.09 2ai6A11 ALA 96 HA -0.14 0.28 0.81 -0.75 4.34 4.54 2ai6A11 ALA 96 HB3 -0.60 -0.01 -0.03 -0.04 1.41 0.73 2ai6A11 TYR 97 H -0.18 -0.21 -0.03 -0.55 8.29 7.33 2ai6A11 TYR 97 HA -0.05 0.28 0.75 -0.75 4.56 4.78 2ai6A11 TYR 97 HB2 -0.11 -0.13 -0.08 -0.04 3.06 2.69 2ai6A11 TYR 97 HB3 -0.12 0.19 -0.02 -0.04 2.98 2.99 2ai6A11 TYR 97 HD2 -0.06 0.10 -0.16 -0.04 7.15 6.98 2ai6A11 TYR 97 HE2 0.05 0.03 -0.20 -0.04 6.85 6.70 2ai6A11 GLY 98 H 0.04 0.19 0.06 -0.55 8.43 8.17 2ai6A11 GLY 98 HA2 0.07 0.08 0.35 -0.51 4.01 4.00 2ai6A11 GLY 98 HA3 0.02 0.20 0.51 -0.51 4.01 4.24 2ai6A11 PRO 99 HA 0.23 0.08 0.75 -0.51 4.44 5.00 2ai6A11 PRO 99 HB2 0.16 0.07 0.11 -0.04 2.28 2.58 2ai6A11 PRO 99 HB3 0.29 0.10 0.25 -0.04 2.02 2.62 2ai6A11 PRO 99 HG2 0.05 0.05 0.19 -0.04 2.03 2.27 2ai6A11 PRO 99 HG3 0.07 0.04 0.14 -0.04 2.03 2.24 2ai6A11 PRO 99 HD2 0.01 0.16 0.29 -0.04 3.68 4.10 2ai6A11 PRO 99 HD3 0.01 0.09 0.24 -0.04 3.65 3.95 2ai6A11 ALA 100 H -0.10 0.29 0.25 -0.55 8.40 8.29 2ai6A11 ALA 100 HA -0.18 0.21 0.41 -0.75 4.34 4.03 2ai6A11 ALA 100 HB3 -0.27 -0.02 -0.30 -0.04 1.41 0.78 2ai6A11 GLN 101 H -0.22 0.18 -0.04 -0.55 8.47 7.84 2ai6A11 GLN 101 HA -0.29 0.19 0.66 -0.75 4.36 4.17 2ai6A11 GLN 101 HB2 -0.16 0.00 0.17 -0.04 2.15 2.13 2ai6A11 GLN 101 HB3 -0.19 -0.06 0.13 -0.04 2.02 1.87 2ai6A11 GLN 101 HG2 -0.10 0.05 0.02 -0.04 2.40 2.33 2ai6A11 GLN 101 HG3 -0.11 0.08 -0.00 -0.04 2.39 2.31 2ai6A11 GLN 101 HE21 -0.06 -0.03 0.01 -0.04 6.97 6.84 2ai6A11 GLN 101 HE22 -0.04 0.05 0.00 -0.04 7.69 7.65 2ai6A11 HIS 102 H -0.74 0.62 -0.22 -0.55 8.41 7.52 2ai6A11 HIS 102 HA -0.28 -0.00 0.16 -0.75 4.63 3.76 2ai6A11 HIS 102 HB2 -0.81 0.03 -0.07 -0.04 3.26 2.38 2ai6A11 HIS 102 HB3 -0.33 0.01 -0.07 -0.04 3.20 2.77 2ai6A11 HIS 102 HD2 0.20 -0.00 -0.01 -0.04 6.97 7.11 2ai6A11 HIS 102 HE1 0.29 -0.04 -0.51 -0.04 7.75 7.44 2ai6A11 ALA 103 H -1.04 0.10 -0.51 -0.55 8.40 6.41 2ai6A11 ALA 103 HA -0.71 0.08 0.41 -0.75 4.34 3.36 2ai6A11 ALA 103 HB3 -0.25 0.03 -0.01 -0.04 1.41 1.15 2ai6A11 ILE 104 H -0.29 0.49 -0.21 -0.55 8.25 7.70 2ai6A11 ILE 104 HA -0.10 0.09 0.42 -0.75 4.18 3.83 2ai6A11 ILE 104 HB -0.11 0.04 0.06 -0.04 1.89 1.84 2ai6A11 ILE 104 HG12 -0.14 -0.07 0.07 -0.04 1.49 1.31 2ai6A11 ILE 104 HG13 -0.09 -0.01 0.03 -0.04 1.21 1.09 2ai6A11 ILE 104 HG23 -0.05 0.01 -0.14 -0.04 0.93 0.71 2ai6A11 ILE 104 HD13 -0.06 0.01 -0.01 -0.04 0.88 0.78 2ai6A11 SER 105 H -0.17 0.16 -0.24 -0.55 8.46 7.67 2ai6A11 SER 105 HA -0.05 0.07 0.18 -0.75 4.49 3.94 2ai6A11 SER 105 HB2 -0.21 0.08 0.03 -0.04 3.95 3.80 2ai6A11 SER 105 HB3 -0.23 0.02 -0.10 -0.04 3.93 3.58 2ai6A11 THR 106 H -0.23 0.58 -0.18 -0.55 8.28 7.90 2ai6A11 THR 106 HA -0.08 0.01 0.36 -0.75 4.39 3.92 2ai6A11 THR 106 HB 0.02 0.05 -0.09 -0.04 4.32 4.26 2ai6A11 THR 106 HG23 -0.01 -0.04 -0.29 -0.04 1.22 0.83 2ai6A11 GLU 107 H -0.10 0.50 -0.27 -0.55 8.60 8.19 2ai6A11 GLU 107 HA -0.01 0.01 0.38 -0.75 4.29 3.92 2ai6A11 GLU 107 HB2 -0.06 0.06 0.22 -0.04 2.09 2.27 2ai6A11 GLU 107 HB3 -0.02 -0.02 0.00 -0.04 1.99 1.91 2ai6A11 GLU 107 HG2 -0.00 -0.02 0.03 -0.04 2.34 2.30 2ai6A11 GLU 107 HG3 -0.02 0.03 0.05 -0.04 2.34 2.37 2ai6A11 LYS 108 H -0.05 0.71 -0.07 -0.55 8.42 8.45 2ai6A11 LYS 108 HA -0.01 0.04 0.36 -0.75 4.32 3.95 2ai6A11 LYS 108 HB2 -0.02 0.01 0.06 -0.04 1.87 1.87 2ai6A11 LYS 108 HB3 -0.01 -0.01 -0.05 -0.04 1.79 1.68 2ai6A11 LYS 108 HG2 -0.03 0.07 -0.00 -0.04 1.46 1.46 2ai6A11 LYS 108 HG3 -0.01 0.03 -0.07 -0.04 1.46 1.36 2ai6A11 LYS 108 HD2 -0.01 0.01 0.01 -0.04 1.69 1.67 2ai6A11 LYS 108 HD3 -0.02 -0.05 -0.06 -0.04 1.68 1.52 2ai6A11 LYS 108 HE2 -0.01 -0.01 0.02 -0.04 2.99 2.94 2ai6A11 LYS 108 HE3 -0.02 -0.09 0.02 -0.04 2.99 2.85 2ai6A11 ILE 109 H -0.04 0.64 -0.10 -0.55 8.25 8.19 2ai6A11 ILE 109 HA -0.02 0.01 0.41 -0.75 4.18 3.82 2ai6A11 ILE 109 HB -0.06 0.07 0.10 -0.04 1.89 1.95 2ai6A11 ILE 109 HG12 -0.05 -0.05 -0.08 -0.04 1.49 1.28 2ai6A11 ILE 109 HG13 -0.05 0.02 -0.02 -0.04 1.21 1.12 2ai6A11 ILE 109 HG23 -0.06 -0.01 -0.13 -0.04 0.93 0.69 2ai6A11 ILE 109 HD13 -0.12 -0.04 -0.21 -0.04 0.88 0.47 2ai6A11 LYS 110 H -0.01 0.65 -0.11 -0.55 8.42 8.39 2ai6A11 LYS 110 HA 0.06 -0.01 0.38 -0.75 4.32 4.00 2ai6A11 LYS 110 HB2 0.01 0.12 0.17 -0.04 1.87 2.12 2ai6A11 LYS 110 HB3 0.03 -0.03 0.03 -0.04 1.79 1.77 2ai6A11 LYS 110 HG2 0.01 -0.14 0.16 -0.04 1.46 1.45 2ai6A11 LYS 110 HG3 0.00 0.06 0.14 -0.04 1.46 1.62 2ai6A11 LYS 110 HD2 0.02 0.07 0.11 -0.04 1.69 1.86 2ai6A11 LYS 110 HD3 0.03 -0.01 -0.02 -0.04 1.68 1.64 2ai6A11 LYS 110 HE2 0.01 0.04 0.01 -0.04 2.99 3.00 2ai6A11 LYS 110 HE3 0.00 -0.03 0.05 -0.04 2.99 2.97 2ai6A11 ALA 111 H 0.01 0.53 -0.18 -0.55 8.40 8.21 2ai6A11 ALA 111 HA 0.01 -0.01 0.42 -0.75 4.34 4.01 2ai6A11 ALA 111 HB3 0.00 -0.01 0.10 -0.04 1.41 1.47 2ai6A11 LYS 112 H 0.02 0.58 -0.04 -0.55 8.42 8.43 2ai6A11 LYS 112 HA 0.04 0.05 0.48 -0.75 4.32 4.13 2ai6A11 LYS 112 HB2 0.01 0.02 0.09 -0.04 1.87 1.95 2ai6A11 LYS 112 HB3 0.02 -0.04 0.03 -0.04 1.79 1.76 2ai6A11 LYS 112 HG2 0.01 0.05 0.04 -0.04 1.46 1.52 2ai6A11 LYS 112 HG3 0.01 -0.13 0.02 -0.04 1.46 1.32 2ai6A11 LYS 112 HD2 0.02 -0.00 0.05 -0.04 1.69 1.72 2ai6A11 LYS 112 HD3 0.02 0.05 -0.04 -0.04 1.68 1.67 2ai6A11 LYS 112 HE2 0.01 -0.01 0.01 -0.04 2.99 2.96 2ai6A11 LYS 112 HE3 0.01 -0.12 0.07 -0.04 2.99 2.91 2ai6A11 TYR 113 H 0.10 0.45 -0.29 -0.55 8.29 7.99 2ai6A11 TYR 113 HA -0.03 0.01 0.23 -0.75 4.56 4.02 2ai6A11 TYR 113 HB2 -0.03 0.18 -0.11 -0.04 3.06 3.05 2ai6A11 TYR 113 HB3 -0.01 0.06 -0.02 -0.04 2.98 2.96 2ai6A11 TYR 113 HD2 -0.04 0.07 -0.06 -0.04 7.15 7.07 2ai6A11 TYR 113 HE2 -0.14 -0.06 -0.06 -0.04 6.85 6.55 2ai6A11 PRO 114 HA -0.02 0.16 0.29 -0.51 4.44 4.37 2ai6A11 PRO 114 HB2 -0.06 -0.02 -0.02 -0.04 2.28 2.14 2ai6A11 PRO 114 HB3 -0.03 0.03 -0.00 -0.04 2.02 1.98 2ai6A11 PRO 114 HG2 -0.09 -0.03 -0.03 -0.04 2.03 1.84 2ai6A11 PRO 114 HG3 -0.05 -0.05 -0.03 -0.04 2.03 1.86 2ai6A11 PRO 114 HD2 -0.08 0.16 0.11 -0.04 3.68 3.82 2ai6A11 PRO 114 HD3 -0.01 0.11 -0.01 -0.04 3.65 3.70 2ai6A11 ASP 115 H -0.28 0.04 -0.36 -0.55 8.40 7.25 2ai6A11 ASP 115 HA -0.13 0.14 0.39 -0.75 4.63 4.28 2ai6A11 ASP 115 HB2 -0.09 0.08 -0.06 -0.04 2.71 2.60 2ai6A11 ASP 115 HB3 -0.12 -0.07 -0.03 -0.04 2.70 2.45 2ai6A11 TYR 116 H -0.26 0.18 0.09 -0.55 8.29 7.75 2ai6A11 TYR 116 HA -0.78 0.14 0.50 -0.75 4.56 3.68 2ai6A11 TYR 116 HB2 -0.14 0.08 -0.35 -0.04 3.06 2.61 2ai6A11 TYR 116 HB3 -0.11 0.14 -0.21 -0.04 2.98 2.76 2ai6A11 TYR 116 HD2 0.03 0.18 0.02 -0.04 7.15 7.34 2ai6A11 TYR 116 HE2 0.08 0.01 0.00 -0.04 6.85 6.90 2ai6A11 GLU 117 H -1.16 0.09 0.11 -0.55 8.60 7.10 2ai6A11 GLU 117 HA -0.07 0.11 0.59 -0.75 4.29 4.16 2ai6A11 GLU 117 HB2 -0.24 0.05 0.13 -0.04 2.09 1.98 2ai6A11 GLU 117 HB3 -0.36 -0.05 0.07 -0.04 1.99 1.60 2ai6A11 GLU 117 HG2 0.02 0.01 -0.18 -0.04 2.34 2.15 2ai6A11 GLU 117 HG3 -0.02 0.01 0.14 -0.04 2.34 2.43 2ai6A11 VAL 118 H -0.00 0.25 0.24 -0.55 8.24 8.17 2ai6A11 VAL 118 HA 0.05 0.15 0.85 -0.75 4.13 4.43 2ai6A11 VAL 118 HB -0.05 0.01 0.02 -0.04 2.12 2.06 2ai6A11 VAL 118 HG13 -0.03 0.01 -0.22 -0.04 0.97 0.69 2ai6A11 VAL 118 HG23 -0.04 -0.01 -0.08 -0.04 0.95 0.77 2ai6A11 THR 119 H 0.00 0.47 0.41 -0.55 8.28 8.62 2ai6A11 THR 119 HA 0.11 0.16 0.79 -0.75 4.39 4.69 2ai6A11 THR 119 HB 0.14 0.00 0.10 -0.04 4.32 4.52 2ai6A11 THR 119 HG23 0.09 0.01 -0.16 -0.04 1.22 1.12 2ai6A11 TRP 120 H 0.04 0.32 0.25 -0.55 7.97 8.03 2ai6A11 TRP 120 HA -0.90 0.17 0.70 -0.75 4.62 3.83 2ai6A11 TRP 120 HB2 -0.19 0.10 0.09 -0.04 3.23 3.19 2ai6A11 TRP 120 HB3 -0.21 0.01 -0.10 -0.04 3.23 2.90 2ai6A11 TRP 120 HD1 -0.06 -0.01 -0.06 -0.04 7.22 7.06 2ai6A11 TRP 120 HE1 0.00 0.06 -0.05 -0.04 10.20 10.17 2ai6A11 TRP 120 HE3 0.08 0.11 -0.26 -0.04 7.59 7.47 2ai6A11 TRP 120 HZ2 0.03 0.06 -0.03 -0.04 7.44 7.45 2ai6A11 TRP 120 HZ3 0.14 0.08 -0.03 -0.04 7.13 7.29 2ai6A11 TRP 120 HH2 0.05 0.07 -0.01 -0.04 7.19 7.26 2ai6A11 ALA 121 H 0.06 0.57 0.30 -0.55 8.40 8.78 2ai6A11 ALA 121 HA -0.49 0.11 0.51 -0.75 4.34 3.70 2ai6A11 ALA 121 HB3 0.13 0.02 0.07 -0.04 1.41 1.58 2ai6A11 ASN 122 H -0.24 0.19 0.16 -0.55 8.53 8.09 2ai6A11 ASN 122 HA 0.33 0.14 0.58 -0.75 4.76 5.06 2ai6A11 ASN 122 HB2 0.31 -0.02 0.13 -0.04 2.88 3.25 2ai6A11 ASN 122 HB3 0.05 -0.00 0.11 -0.04 2.79 2.90 2ai6A11 ASN 122 HD21 0.09 -0.02 -0.08 -0.04 7.03 6.99 2ai6A11 ASN 122 HD22 0.12 0.03 -0.01 -0.04 7.74 7.84 2ai6A11 ASP 123 H 0.03 -0.03 -0.11 -0.55 8.40 7.75 2ai6A11 ASP 123 HA 0.06 0.11 0.37 -0.75 4.63 4.42 2ai6A11 ASP 123 HB2 0.01 -0.01 0.09 -0.04 2.71 2.76 2ai6A11 ASP 123 HB3 0.02 -0.05 0.04 -0.04 2.70 2.68 2ai6A11 GLY 124 H 0.13 0.01 -0.30 -0.55 8.43 7.72 2ai6A11 GLY 124 HA2 -0.05 0.13 0.41 -0.51 4.01 3.99 2ai6A11 GLY 124 HA3 0.06 -0.01 0.22 -0.51 4.01 3.77 2ai6A11 TYR 125 H -0.58 0.32 0.03 -0.55 8.29 7.52 2ai6A11 TYR 125 HA -0.45 0.05 0.40 -0.75 4.56 3.80 2ai6A11 TYR 125 HB2 -0.17 0.16 -0.12 -0.04 3.06 2.89 2ai6A11 TYR 125 HB3 -0.22 0.03 0.02 -0.04 2.98 2.78 2ai6A11 TYR 125 HD2 -0.40 0.02 0.07 -0.04 7.15 6.80 2ai6A11 TYR 125 HE2 -0.83 0.04 0.05 -0.04 6.85 6.07