============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. PHE 25 1.000 6.598 4.764 -0.348 -99.200 -91.000 TYR 38 0.840 6.031 -18.490 -9.145 -99.200 -91.000 TYR 45 0.840 5.309 -7.159 -5.132 -99.200 -91.000 PHE 58 1.000 8.770 -6.094 -14.778 -99.200 -91.000 HIS 66 0.900 -1.038 -6.557 -12.048 -99.200 -91.000 HIS 85 0.900 13.102 -0.784 -27.634 -99.200 -91.000 PHE 87 1.000 9.884 6.916 -20.533 -99.200 -91.000 TYR 94 0.840 16.947 4.450 -19.432 -99.200 -91.000 TYR 99 0.840 20.899 4.468 -7.609 -99.200 -91.000 PHE 115 1.000 -2.816 12.352 -9.438 -99.200 -91.000 TRP 116 1.040 -0.947 4.077 -6.578 -99.200 -91.000 TRP6 116 1.020 -2.450 2.403 -5.868 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2hqoA9 MET 1 HA -0.42 -0.11 0.22 -0.75 4.52 3.45 2hqoA9 MET 1 HB2 -0.52 0.03 0.00 -0.04 2.15 1.62 2hqoA9 MET 1 HB3 -0.73 0.04 0.03 -0.04 2.03 1.33 2hqoA9 MET 1 HG2 -0.73 -0.08 -0.32 -0.04 2.63 1.47 2hqoA9 MET 1 HG3 -0.46 -0.08 -0.32 -0.04 2.56 1.66 2hqoA9 MET 1 HE3 -1.00 -0.00 -0.19 -0.04 2.10 0.87 2hqoA9 ARG 2 H -0.29 0.09 0.13 -0.55 8.46 7.83 2hqoA9 ARG 2 HA -0.10 0.08 0.91 -0.75 4.34 4.48 2hqoA9 ARG 2 HB2 -0.29 0.09 0.16 -0.04 1.90 1.82 2hqoA9 ARG 2 HB3 -0.33 -0.22 0.32 -0.04 1.80 1.53 2hqoA9 ARG 2 HG2 -0.37 -0.04 -0.19 -0.04 1.67 1.03 2hqoA9 ARG 2 HG3 -0.23 0.04 0.09 -0.04 1.67 1.53 2hqoA9 ARG 2 HD2 -1.40 0.14 -0.01 -0.04 3.22 1.92 2hqoA9 ARG 2 HD3 -0.82 -0.06 -0.07 -0.04 3.22 2.22 2hqoA9 VAL 3 H -0.00 0.54 0.26 -0.55 8.24 8.49 2hqoA9 VAL 3 HA 0.01 0.22 0.96 -0.75 4.13 4.57 2hqoA9 VAL 3 HB 0.05 -0.08 -0.07 -0.04 2.12 1.98 2hqoA9 VAL 3 HG13 0.00 -0.02 -0.16 -0.04 0.97 0.76 2hqoA9 VAL 3 HG23 -0.00 -0.01 -0.25 -0.04 0.95 0.65 2hqoA9 LEU 4 H 0.07 0.65 0.34 -0.55 8.37 8.89 2hqoA9 LEU 4 HA 0.11 0.12 1.05 -0.75 4.35 4.87 2hqoA9 LEU 4 HB2 0.01 0.08 -0.02 -0.04 1.64 1.67 2hqoA9 LEU 4 HB3 -0.04 -0.11 0.25 -0.04 1.64 1.70 2hqoA9 LEU 4 HG -0.11 -0.07 -0.29 -0.04 1.64 1.13 2hqoA9 LEU 4 HD13 0.04 0.04 -0.09 -0.04 0.93 0.88 2hqoA9 LEU 4 HD23 -0.45 -0.01 -0.08 -0.04 0.89 0.31 2hqoA9 LEU 5 H 0.04 0.57 0.28 -0.55 8.37 8.71 2hqoA9 LEU 5 HA 0.02 0.20 0.87 -0.75 4.35 4.69 2hqoA9 LEU 5 HB2 0.02 0.10 0.11 -0.04 1.64 1.84 2hqoA9 LEU 5 HB3 0.03 -0.09 -0.06 -0.04 1.64 1.48 2hqoA9 LEU 5 HG 0.03 -0.07 -0.23 -0.04 1.64 1.33 2hqoA9 LEU 5 HD13 0.03 -0.01 -0.28 -0.04 0.93 0.63 2hqoA9 LEU 5 HD23 0.04 0.06 -0.22 -0.04 0.89 0.72 2hqoA9 ILE 6 H -0.01 0.75 0.34 -0.55 8.25 8.79 2hqoA9 ILE 6 HA -0.05 0.08 0.71 -0.75 4.18 4.16 2hqoA9 ILE 6 HB -0.11 -0.05 0.20 -0.04 1.89 1.88 2hqoA9 ILE 6 HG12 -0.18 -0.10 -0.38 -0.04 1.49 0.79 2hqoA9 ILE 6 HG13 -0.11 0.09 -0.59 -0.04 1.21 0.55 2hqoA9 ILE 6 HG23 -0.11 -0.08 -0.53 -0.04 0.93 0.17 2hqoA9 ILE 6 HD13 -0.35 0.02 -0.20 -0.04 0.88 0.32 2hqoA9 GLU 7 H -0.02 0.63 -0.04 -0.55 8.60 8.62 2hqoA9 GLU 7 HA -0.01 0.02 0.74 -0.75 4.29 4.29 2hqoA9 GLU 7 HB2 0.02 0.07 -0.22 -0.04 2.09 1.92 2hqoA9 GLU 7 HB3 0.01 0.03 -0.06 -0.04 1.99 1.93 2hqoA9 GLU 7 HG2 0.01 -0.10 -0.11 -0.04 2.34 2.10 2hqoA9 GLU 7 HG3 0.00 -0.10 -0.24 -0.04 2.34 1.95 2hqoA9 LYS 8 H -0.01 0.13 0.19 -0.55 8.42 8.18 2hqoA9 LYS 8 HA -0.02 0.01 0.50 -0.75 4.32 4.05 2hqoA9 LYS 8 HB2 -0.01 -0.05 0.13 -0.04 1.87 1.90 2hqoA9 LYS 8 HB3 -0.01 0.04 0.08 -0.04 1.79 1.86 2hqoA9 LYS 8 HG2 -0.02 0.04 0.09 -0.04 1.46 1.53 2hqoA9 LYS 8 HG3 -0.01 0.00 0.06 -0.04 1.46 1.47 2hqoA9 LYS 8 HD2 -0.02 0.00 -0.01 -0.04 1.69 1.62 2hqoA9 LYS 8 HD3 -0.03 -0.08 -0.22 -0.04 1.68 1.32 2hqoA9 LYS 8 HE2 -0.02 -0.01 0.00 -0.04 2.99 2.93 2hqoA9 LYS 8 HE3 -0.01 0.05 0.02 -0.04 2.99 3.00 2hqoA9 ASN 9 H -0.01 -0.08 -0.24 -0.55 8.53 7.66 2hqoA9 ASN 9 HA -0.01 0.12 0.36 -0.75 4.76 4.48 2hqoA9 ASN 9 HB2 -0.01 0.05 0.10 -0.04 2.88 2.98 2hqoA9 ASN 9 HB3 -0.00 -0.17 0.00 -0.04 2.79 2.58 2hqoA9 ASN 9 HD21 -0.01 0.02 0.04 -0.04 7.03 7.04 2hqoA9 ASN 9 HD22 -0.01 0.07 0.06 -0.04 7.74 7.82 2hqoA9 SER 10 H -0.00 -0.07 0.19 -0.55 8.46 8.03 2hqoA9 SER 10 HA 0.00 0.34 0.90 -0.75 4.49 4.98 2hqoA9 SER 10 HB2 -0.00 0.09 -0.06 -0.04 3.95 3.94 2hqoA9 SER 10 HB3 -0.00 -0.05 0.09 -0.04 3.93 3.93 2hqoA9 VAL 11 H -0.00 0.06 0.20 -0.55 8.24 7.94 2hqoA9 VAL 11 HA 0.01 0.18 0.43 -0.75 4.13 3.99 2hqoA9 VAL 11 HB -0.01 -0.08 0.15 -0.04 2.12 2.14 2hqoA9 VAL 11 HG13 -0.00 0.03 -0.05 -0.04 0.97 0.92 2hqoA9 VAL 11 HG23 -0.00 0.03 0.09 -0.04 0.95 1.03 2hqoA9 LEU 12 H -0.00 0.04 -0.07 -0.55 8.37 7.79 2hqoA9 LEU 12 HA 0.03 0.11 0.35 -0.75 4.35 4.09 2hqoA9 LEU 12 HB2 -0.03 0.02 0.07 -0.04 1.64 1.66 2hqoA9 LEU 12 HB3 0.01 -0.03 -0.04 -0.04 1.64 1.54 2hqoA9 LEU 12 HG 0.10 0.02 -0.18 -0.04 1.64 1.54 2hqoA9 LEU 12 HD13 -0.18 0.00 -0.01 -0.04 0.93 0.70 2hqoA9 LEU 12 HD23 -0.01 0.01 -0.07 -0.04 0.89 0.78 2hqoA9 GLY 13 H 0.02 0.03 -0.47 -0.55 8.43 7.46 2hqoA9 GLY 13 HA2 0.04 0.03 0.25 -0.51 4.01 3.82 2hqoA9 GLY 13 HA3 0.02 0.20 0.16 -0.51 4.01 3.89 2hqoA9 GLY 14 H 0.02 0.56 -0.23 -0.55 8.43 8.24 2hqoA9 GLY 14 HA2 0.02 0.05 0.40 -0.51 4.01 3.97 2hqoA9 GLY 14 HA3 0.02 0.09 0.31 -0.51 4.01 3.92 2hqoA9 GLU 15 H 0.04 0.51 -0.20 -0.55 8.60 8.40 2hqoA9 GLU 15 HA 0.04 0.06 0.42 -0.75 4.29 4.06 2hqoA9 GLU 15 HB2 0.10 0.09 0.19 -0.04 2.09 2.43 2hqoA9 GLU 15 HB3 0.12 -0.09 -0.02 -0.04 1.99 1.97 2hqoA9 GLU 15 HG2 0.04 0.07 0.05 -0.04 2.34 2.46 2hqoA9 GLU 15 HG3 0.05 -0.06 -0.02 -0.04 2.34 2.27 2hqoA9 ILE 16 H 0.08 0.60 -0.09 -0.55 8.25 8.29 2hqoA9 ILE 16 HA 0.01 -0.03 0.39 -0.75 4.18 3.80 2hqoA9 ILE 16 HB 0.06 0.11 0.03 -0.04 1.89 2.04 2hqoA9 ILE 16 HG12 0.09 -0.07 -0.05 -0.04 1.49 1.43 2hqoA9 ILE 16 HG13 0.19 0.16 0.06 -0.04 1.21 1.57 2hqoA9 ILE 16 HG23 0.01 -0.01 -0.16 -0.04 0.93 0.73 2hqoA9 ILE 16 HD13 0.16 -0.03 -0.21 -0.04 0.88 0.76 2hqoA9 GLU 17 H 0.03 0.53 -0.27 -0.55 8.60 8.35 2hqoA9 GLU 17 HA 0.03 -0.00 0.33 -0.75 4.29 3.89 2hqoA9 GLU 17 HB2 0.03 -0.04 -0.07 -0.04 2.09 1.97 2hqoA9 GLU 17 HB3 0.02 0.07 0.15 -0.04 1.99 2.19 2hqoA9 GLU 17 HG2 0.02 0.01 -0.33 -0.04 2.34 2.00 2hqoA9 GLU 17 HG3 0.02 0.09 -0.06 -0.04 2.34 2.35 2hqoA9 LYS 18 H 0.02 0.60 -0.07 -0.55 8.42 8.41 2hqoA9 LYS 18 HA 0.00 0.06 0.41 -0.75 4.32 4.05 2hqoA9 LYS 18 HB2 0.00 -0.02 0.10 -0.04 1.87 1.91 2hqoA9 LYS 18 HB3 0.01 0.15 0.17 -0.04 1.79 2.09 2hqoA9 LYS 18 HG2 0.02 0.20 0.04 -0.04 1.46 1.68 2hqoA9 LYS 18 HG3 0.01 -0.05 -0.26 -0.04 1.46 1.12 2hqoA9 LYS 18 HD2 0.02 0.02 -0.03 -0.04 1.69 1.65 2hqoA9 LYS 18 HD3 0.02 -0.09 0.01 -0.04 1.68 1.59 2hqoA9 LYS 18 HE2 0.01 0.01 -0.04 -0.04 2.99 2.92 2hqoA9 LYS 18 HE3 0.01 0.01 -0.01 -0.04 2.99 2.96 2hqoA9 GLY 19 H 0.01 0.37 -0.46 -0.55 8.43 7.82 2hqoA9 GLY 19 HA2 -0.01 0.03 0.43 -0.51 4.01 3.95 2hqoA9 GLY 19 HA3 -0.01 -0.02 0.30 -0.51 4.01 3.77 2hqoA9 LEU 20 H 0.02 0.61 0.00 -0.55 8.37 8.45 2hqoA9 LEU 20 HA 0.05 -0.01 0.39 -0.75 4.35 4.03 2hqoA9 LEU 20 HB2 0.06 0.12 0.06 -0.04 1.64 1.84 2hqoA9 LEU 20 HB3 0.18 -0.02 0.00 -0.04 1.64 1.76 2hqoA9 LEU 20 HG 0.03 -0.05 0.04 -0.04 1.64 1.62 2hqoA9 LEU 20 HD13 0.04 0.01 -0.16 -0.04 0.93 0.78 2hqoA9 LEU 20 HD23 0.11 -0.01 -0.06 -0.04 0.89 0.89 2hqoA9 ASN 21 H -0.00 0.26 -0.61 -0.55 8.53 7.63 2hqoA9 ASN 21 HA -0.03 0.11 0.47 -0.75 4.76 4.55 2hqoA9 ASN 21 HB2 -0.00 0.13 0.15 -0.04 2.88 3.12 2hqoA9 ASN 21 HB3 -0.02 0.09 0.03 -0.04 2.79 2.85 2hqoA9 ASN 21 HD21 -0.00 -0.04 -0.00 -0.04 7.03 6.94 2hqoA9 ASN 21 HD22 -0.01 -0.03 -0.00 -0.04 7.74 7.66 2hqoA9 VAL 22 H -0.04 0.34 -0.29 -0.55 8.24 7.71 2hqoA9 VAL 22 HA -0.05 0.00 0.34 -0.75 4.13 3.67 2hqoA9 VAL 22 HB -0.05 0.02 0.10 -0.04 2.12 2.15 2hqoA9 VAL 22 HG13 -0.04 -0.03 -0.02 -0.04 0.97 0.85 2hqoA9 VAL 22 HG23 -0.02 -0.01 0.15 -0.04 0.95 1.02 2hqoA9 LYS 23 H -0.14 0.13 -0.35 -0.55 8.42 7.50 2hqoA9 LYS 23 HA -0.18 0.04 0.45 -0.75 4.32 3.88 2hqoA9 LYS 23 HB2 -0.72 -0.03 0.12 -0.04 1.87 1.20 2hqoA9 LYS 23 HB3 -0.42 0.02 -0.01 -0.04 1.79 1.33 2hqoA9 LYS 23 HG2 -0.09 0.04 0.05 -0.04 1.46 1.41 2hqoA9 LYS 23 HG3 -0.03 -0.04 -0.04 -0.04 1.46 1.32 2hqoA9 LYS 23 HD2 -0.06 0.03 -0.05 -0.04 1.69 1.57 2hqoA9 LYS 23 HD3 -0.08 -0.01 -0.17 -0.04 1.68 1.38 2hqoA9 LYS 23 HE2 -0.02 -0.03 -0.06 -0.04 2.99 2.84 2hqoA9 LYS 23 HE3 -0.01 -0.03 -0.08 -0.04 2.99 2.83 2hqoA9 GLY 24 H -0.51 0.13 0.10 -0.55 8.43 7.60 2hqoA9 GLY 24 HA2 -0.17 0.08 0.24 -0.51 4.01 3.64 2hqoA9 GLY 24 HA3 -0.28 0.11 0.69 -0.51 4.01 4.03 2hqoA9 PHE 25 H -0.20 0.21 0.23 -0.55 8.34 8.03 2hqoA9 PHE 25 HA -0.05 0.32 1.00 -0.75 4.62 5.14 2hqoA9 PHE 25 HB2 -0.03 -0.12 -0.02 -0.04 3.15 2.94 2hqoA9 PHE 25 HB3 -0.06 0.19 0.08 -0.04 3.06 3.23 2hqoA9 PHE 25 HD2 -0.04 0.08 -0.05 -0.04 7.28 7.23 2hqoA9 PHE 25 HE2 -0.01 -0.01 -0.09 -0.04 7.38 7.23 2hqoA9 PHE 25 HZ 0.01 0.03 -0.09 -0.04 7.32 7.22 2hqoA9 MET 26 H 0.08 0.42 0.22 -0.55 8.47 8.64 2hqoA9 MET 26 HA 0.02 0.10 0.60 -0.75 4.52 4.49 2hqoA9 MET 26 HB2 -0.07 -0.07 0.26 -0.04 2.15 2.22 2hqoA9 MET 26 HB3 -0.05 0.00 0.03 -0.04 2.03 1.97 2hqoA9 MET 26 HG2 -0.06 -0.01 0.00 -0.04 2.63 2.52 2hqoA9 MET 26 HG3 -0.02 0.02 -0.02 -0.04 2.56 2.50 2hqoA9 MET 26 HE3 0.02 0.07 -0.32 -0.04 2.10 1.84 2hqoA9 ALA 27 H 0.03 0.27 0.23 -0.55 8.40 8.39 2hqoA9 ALA 27 HA 0.05 0.28 0.88 -0.75 4.34 4.80 2hqoA9 ALA 27 HB3 0.04 -0.02 0.06 -0.04 1.41 1.45 2hqoA9 ASP 28 H 0.07 0.45 0.34 -0.55 8.40 8.71 2hqoA9 ASP 28 HA 0.04 0.17 0.97 -0.75 4.63 5.06 2hqoA9 ASP 28 HB2 0.10 0.07 -0.07 -0.04 2.71 2.77 2hqoA9 ASP 28 HB3 0.14 -0.04 0.15 -0.04 2.70 2.91 2hqoA9 VAL 29 H 0.03 0.19 0.14 -0.55 8.24 8.05 2hqoA9 VAL 29 HA 0.01 0.15 0.85 -0.75 4.13 4.39 2hqoA9 VAL 29 HB 0.01 0.00 0.12 -0.04 2.12 2.21 2hqoA9 VAL 29 HG13 0.01 -0.02 -0.09 -0.04 0.97 0.83 2hqoA9 VAL 29 HG23 0.02 0.02 -0.13 -0.04 0.95 0.83 2hqoA9 THR 30 H -0.01 0.47 0.34 -0.55 8.28 8.54 2hqoA9 THR 30 HA -0.01 0.21 0.82 -0.75 4.39 4.65 2hqoA9 THR 30 HB -0.04 -0.13 0.08 -0.04 4.32 4.19 2hqoA9 THR 30 HG23 -0.02 0.08 -0.48 -0.04 1.22 0.76 2hqoA9 GLU 31 H -0.04 0.08 0.09 -0.55 8.60 8.19 2hqoA9 GLU 31 HA -0.03 0.35 0.52 -0.75 4.29 4.38 2hqoA9 GLU 31 HB2 -0.03 -0.04 0.03 -0.04 2.09 2.02 2hqoA9 GLU 31 HB3 -0.02 0.19 0.05 -0.04 1.99 2.18 2hqoA9 GLU 31 HG2 -0.02 0.11 0.03 -0.04 2.34 2.42 2hqoA9 GLU 31 HG3 -0.04 -0.17 0.21 -0.04 2.34 2.31 2hqoA9 SER 32 H -0.05 0.15 0.17 -0.55 8.46 8.18 2hqoA9 SER 32 HA -0.07 0.22 0.87 -0.75 4.49 4.75 2hqoA9 SER 32 HB2 -0.04 0.12 0.03 -0.04 3.95 4.01 2hqoA9 SER 32 HB3 -0.05 0.04 0.12 -0.04 3.93 3.99 2hqoA9 LEU 33 H -0.15 0.21 0.09 -0.55 8.37 7.97 2hqoA9 LEU 33 HA -0.35 0.11 0.28 -0.75 4.35 3.63 2hqoA9 LEU 33 HB2 -0.65 0.11 -0.03 -0.04 1.64 1.02 2hqoA9 LEU 33 HB3 -0.66 0.05 0.03 -0.04 1.64 1.01 2hqoA9 LEU 33 HG -0.12 -0.18 0.06 -0.04 1.64 1.35 2hqoA9 LEU 33 HD13 -0.01 0.05 -0.12 -0.04 0.93 0.82 2hqoA9 LEU 33 HD23 -0.06 0.00 -0.16 -0.04 0.89 0.63 2hqoA9 GLU 34 H -0.09 -0.01 -0.57 -0.55 8.60 7.38 2hqoA9 GLU 34 HA -0.02 0.13 0.30 -0.75 4.29 3.95 2hqoA9 GLU 34 HB2 -0.05 -0.09 0.02 -0.04 2.09 1.93 2hqoA9 GLU 34 HB3 -0.03 0.11 -0.06 -0.04 1.99 1.96 2hqoA9 GLU 34 HG2 -0.00 0.06 0.01 -0.04 2.34 2.36 2hqoA9 GLU 34 HG3 -0.02 -0.08 0.00 -0.04 2.34 2.20 2hqoA9 ASP 35 H -0.07 0.31 -0.25 -0.55 8.40 7.85 2hqoA9 ASP 35 HA -0.01 0.13 0.45 -0.75 4.63 4.45 2hqoA9 ASP 35 HB2 -0.06 0.01 0.13 -0.04 2.71 2.75 2hqoA9 ASP 35 HB3 -0.02 0.09 -0.04 -0.04 2.70 2.68 2hqoA9 GLY 36 H -0.12 0.12 -0.15 -0.55 8.43 7.73 2hqoA9 GLY 36 HA2 -0.17 0.09 0.29 -0.51 4.01 3.72 2hqoA9 GLY 36 HA3 -0.21 0.04 0.20 -0.51 4.01 3.52 2hqoA9 GLU 37 H -0.08 0.62 -0.25 -0.55 8.60 8.35 2hqoA9 GLU 37 HA 0.05 0.11 0.42 -0.75 4.29 4.12 2hqoA9 GLU 37 HB2 0.03 0.02 0.06 -0.04 2.09 2.16 2hqoA9 GLU 37 HB3 0.09 0.04 -0.08 -0.04 1.99 1.99 2hqoA9 GLU 37 HG2 0.28 0.07 -0.04 -0.04 2.34 2.60 2hqoA9 GLU 37 HG3 0.03 -0.05 -0.06 -0.04 2.34 2.22 2hqoA9 TYR 38 H 0.12 0.45 -0.12 -0.55 8.29 8.19 2hqoA9 TYR 38 HA 0.01 0.06 0.41 -0.75 4.56 4.29 2hqoA9 TYR 38 HB2 -0.01 -0.01 0.14 -0.04 3.06 3.15 2hqoA9 TYR 38 HB3 -0.02 0.04 0.16 -0.04 2.98 3.12 2hqoA9 TYR 38 HD2 0.00 0.01 -0.15 -0.04 7.15 6.97 2hqoA9 TYR 38 HE2 0.01 -0.00 -0.02 -0.04 6.85 6.79 2hqoA9 LEU 39 H 0.08 0.40 -0.38 -0.55 8.37 7.93 2hqoA9 LEU 39 HA 0.06 0.09 0.63 -0.75 4.35 4.38 2hqoA9 LEU 39 HB2 0.12 -0.04 0.02 -0.04 1.64 1.71 2hqoA9 LEU 39 HB3 0.00 0.07 0.04 -0.04 1.64 1.71 2hqoA9 LEU 39 HG 0.25 0.03 -0.24 -0.04 1.64 1.64 2hqoA9 LEU 39 HD13 0.12 -0.01 0.03 -0.04 0.93 1.02 2hqoA9 LEU 39 HD23 0.14 -0.02 -0.09 -0.04 0.89 0.88 2hqoA9 MET 40 H -0.05 0.28 -0.32 -0.55 8.47 7.83 2hqoA9 MET 40 HA 0.03 0.03 0.35 -0.75 4.52 4.17 2hqoA9 MET 40 HB2 -0.05 0.04 0.26 -0.04 2.15 2.36 2hqoA9 MET 40 HB3 -0.02 -0.02 0.00 -0.04 2.03 1.95 2hqoA9 MET 40 HG2 -0.61 -0.06 -0.06 -0.04 2.63 1.86 2hqoA9 MET 40 HG3 -0.33 -0.00 -0.08 -0.04 2.56 2.11 2hqoA9 MET 40 HE3 0.12 -0.02 -0.13 -0.04 2.10 2.03 2hqoA9 ASP 41 H -0.03 0.13 -0.61 -0.55 8.40 7.34 2hqoA9 ASP 41 HA 0.05 0.11 0.53 -0.75 4.63 4.57 2hqoA9 ASP 41 HB2 -0.06 0.05 0.07 -0.04 2.71 2.73 2hqoA9 ASP 41 HB3 -0.15 0.04 -0.01 -0.04 2.70 2.53 2hqoA9 ILE 42 H -0.04 0.10 -0.25 -0.55 8.25 7.51 2hqoA9 ILE 42 HA -0.01 0.13 0.73 -0.75 4.18 4.27 2hqoA9 ILE 42 HB -0.01 -0.05 0.08 -0.04 1.89 1.87 2hqoA9 ILE 42 HG12 0.02 0.15 0.17 -0.04 1.49 1.80 2hqoA9 ILE 42 HG13 0.04 -0.00 -0.32 -0.04 1.21 0.88 2hqoA9 ILE 42 HG23 -0.14 0.00 -0.01 -0.04 0.93 0.74 2hqoA9 ILE 42 HD13 0.05 -0.03 -0.00 -0.04 0.88 0.86 2hqoA9 ARG 43 H 0.07 0.41 -0.02 -0.55 8.46 8.38 2hqoA9 ARG 43 HA 0.03 0.16 0.87 -0.75 4.34 4.64 2hqoA9 ARG 43 HB2 0.23 0.16 0.03 -0.04 1.90 2.28 2hqoA9 ARG 43 HB3 0.07 -0.01 -0.06 -0.04 1.80 1.75 2hqoA9 ARG 43 HG2 0.04 0.00 -0.15 -0.04 1.67 1.52 2hqoA9 ARG 43 HG3 0.05 -0.06 -0.04 -0.04 1.67 1.57 2hqoA9 ARG 43 HD2 -0.10 -0.02 0.08 -0.04 3.22 3.14 2hqoA9 ARG 43 HD3 -0.02 0.08 0.08 -0.04 3.22 3.32 2hqoA9 ASN 44 H -0.06 0.12 0.12 -0.55 8.53 8.16 2hqoA9 ASN 44 HA 0.02 0.25 0.97 -0.75 4.76 5.24 2hqoA9 ASN 44 HB2 -0.02 -0.01 0.01 -0.04 2.88 2.82 2hqoA9 ASN 44 HB3 -0.08 -0.04 0.05 -0.04 2.79 2.69 2hqoA9 ASN 44 HD21 0.03 0.00 -0.06 -0.04 7.03 6.96 2hqoA9 ASN 44 HD22 0.06 -0.02 -0.01 -0.04 7.74 7.74 2hqoA9 TYR 45 H 0.05 0.25 0.17 -0.55 8.29 8.20 2hqoA9 TYR 45 HA -0.14 0.16 0.95 -0.75 4.56 4.78 2hqoA9 TYR 45 HB2 -0.12 0.02 -0.05 -0.04 3.06 2.87 2hqoA9 TYR 45 HB3 -0.10 0.02 -0.02 -0.04 2.98 2.84 2hqoA9 TYR 45 HD2 -0.06 0.05 -0.40 -0.04 7.15 6.69 2hqoA9 TYR 45 HE2 -0.02 0.02 -0.26 -0.04 6.85 6.54 2hqoA9 ASP 46 H -0.10 0.37 0.33 -0.55 8.40 8.46 2hqoA9 ASP 46 HA -0.27 0.20 0.97 -0.75 4.63 4.77 2hqoA9 ASP 46 HB2 -0.47 -0.07 0.10 -0.04 2.71 2.23 2hqoA9 ASP 46 HB3 -0.90 0.05 0.05 -0.04 2.70 1.86 2hqoA9 LEU 47 H -0.10 0.63 0.35 -0.55 8.37 8.71 2hqoA9 LEU 47 HA -0.07 0.25 1.06 -0.75 4.35 4.84 2hqoA9 LEU 47 HB2 -0.20 0.04 -0.16 -0.04 1.64 1.27 2hqoA9 LEU 47 HB3 -0.09 -0.11 0.04 -0.04 1.64 1.43 2hqoA9 LEU 47 HG -0.09 -0.02 -0.11 -0.04 1.64 1.38 2hqoA9 LEU 47 HD13 -0.00 -0.04 -0.34 -0.04 0.93 0.50 2hqoA9 LEU 47 HD23 -0.05 0.06 0.02 -0.04 0.89 0.88 2hqoA9 VAL 48 H 0.01 0.69 0.26 -0.55 8.24 8.66 2hqoA9 VAL 48 HA 0.06 0.10 1.09 -0.75 4.13 4.63 2hqoA9 VAL 48 HB 0.38 -0.08 -0.04 -0.04 2.12 2.34 2hqoA9 VAL 48 HG13 0.08 0.01 -0.09 -0.04 0.97 0.92 2hqoA9 VAL 48 HG23 0.03 0.05 -0.14 -0.04 0.95 0.84 2hqoA9 MET 49 H 0.05 0.80 0.32 -0.55 8.47 9.09 2hqoA9 MET 49 HA 0.10 0.37 1.14 -0.75 4.52 5.37 2hqoA9 MET 49 HB2 0.05 0.04 -0.06 -0.04 2.15 2.13 2hqoA9 MET 49 HB3 0.04 0.01 -0.02 -0.04 2.03 2.01 2hqoA9 MET 49 HG2 0.04 -0.15 -0.22 -0.04 2.63 2.26 2hqoA9 MET 49 HG3 0.06 0.02 -0.31 -0.04 2.56 2.29 2hqoA9 MET 49 HE3 0.09 -0.02 -0.20 -0.04 2.10 1.93 2hqoA9 VAL 50 H 0.12 0.70 0.37 -0.55 8.24 8.88 2hqoA9 VAL 50 HA -0.01 0.20 1.05 -0.75 4.13 4.62 2hqoA9 VAL 50 HB -0.19 0.04 -0.09 -0.04 2.12 1.84 2hqoA9 VAL 50 HG13 0.18 0.01 0.09 -0.04 0.97 1.22 2hqoA9 VAL 50 HG23 -0.09 -0.05 -0.04 -0.04 0.95 0.73 2hqoA9 SER 51 H 0.01 0.63 0.24 -0.55 8.46 8.79 2hqoA9 SER 51 HA 0.07 0.32 1.05 -0.75 4.49 5.17 2hqoA9 SER 51 HB2 0.04 -0.02 0.03 -0.04 3.95 3.95 2hqoA9 SER 51 HB3 0.05 0.01 -0.05 -0.04 3.93 3.89 2hqoA9 ASP 52 H 0.05 0.31 -0.01 -0.55 8.40 8.21 2hqoA9 ASP 52 HA 0.02 0.21 0.86 -0.75 4.63 4.97 2hqoA9 ASP 52 HB2 -0.01 0.00 -0.06 -0.04 2.71 2.60 2hqoA9 ASP 52 HB3 0.00 -0.24 0.06 -0.04 2.70 2.48 2hqoA9 LYS 53 H 0.02 0.22 0.21 -0.55 8.42 8.32 2hqoA9 LYS 53 HA 0.03 0.18 0.58 -0.75 4.32 4.36 2hqoA9 LYS 53 HB2 0.02 0.07 0.16 -0.04 1.87 2.08 2hqoA9 LYS 53 HB3 0.03 0.03 0.16 -0.04 1.79 1.96 2hqoA9 LYS 53 HG2 0.02 -0.16 0.14 -0.04 1.46 1.41 2hqoA9 LYS 53 HG3 0.02 0.06 -0.07 -0.04 1.46 1.43 2hqoA9 LYS 53 HD2 0.02 0.06 0.04 -0.04 1.69 1.77 2hqoA9 LYS 53 HD3 0.02 -0.01 0.09 -0.04 1.68 1.73 2hqoA9 LYS 53 HE2 0.01 -0.05 0.08 -0.04 2.99 2.98 2hqoA9 LYS 53 HE3 0.01 0.02 0.03 -0.04 2.99 3.01 2hqoA9 ASN 54 H 0.02 0.03 -0.27 -0.55 8.53 7.76 2hqoA9 ASN 54 HA 0.03 0.24 0.71 -0.75 4.76 4.98 2hqoA9 ASN 54 HB2 0.01 -0.05 0.04 -0.04 2.88 2.83 2hqoA9 ASN 54 HB3 0.03 0.06 0.15 -0.04 2.79 2.98 2hqoA9 ASN 54 HD21 0.02 0.03 0.02 -0.04 7.03 7.05 2hqoA9 ASN 54 HD22 0.01 0.06 -0.01 -0.04 7.74 7.77 2hqoA9 ALA 55 H 0.05 0.32 -0.59 -0.55 8.40 7.64 2hqoA9 ALA 55 HA 0.25 0.05 0.43 -0.75 4.34 4.31 2hqoA9 ALA 55 HB3 0.14 0.09 0.10 -0.04 1.41 1.70 2hqoA9 LEU 56 H 0.01 0.17 -0.27 -0.55 8.37 7.75 2hqoA9 LEU 56 HA -0.05 0.11 0.36 -0.75 4.35 4.02 2hqoA9 LEU 56 HB2 -0.06 -0.06 0.09 -0.04 1.64 1.58 2hqoA9 LEU 56 HB3 -0.13 0.12 -0.01 -0.04 1.64 1.57 2hqoA9 LEU 56 HG -0.11 0.02 0.07 -0.04 1.64 1.58 2hqoA9 LEU 56 HD13 -0.60 0.02 -0.02 -0.04 0.93 0.29 2hqoA9 LEU 56 HD23 -0.20 0.01 -0.02 -0.04 0.89 0.64 2hqoA9 SER 57 H 0.02 0.10 -0.18 -0.55 8.46 7.86 2hqoA9 SER 57 HA 0.01 0.15 0.36 -0.75 4.49 4.25 2hqoA9 SER 57 HB2 0.03 -0.02 0.08 -0.04 3.95 4.00 2hqoA9 SER 57 HB3 0.06 0.03 -0.03 -0.04 3.93 3.95 2hqoA9 PHE 58 H 0.17 0.15 -0.52 -0.55 8.34 7.58 2hqoA9 PHE 58 HA -0.00 0.07 0.38 -0.75 4.62 4.32 2hqoA9 PHE 58 HB2 -0.01 -0.08 0.03 -0.04 3.15 3.05 2hqoA9 PHE 58 HB3 -0.01 -0.01 0.18 -0.04 3.06 3.19 2hqoA9 PHE 58 HD2 -0.01 -0.02 -0.03 -0.04 7.28 7.19 2hqoA9 PHE 58 HE2 -0.03 0.05 -0.15 -0.04 7.38 7.22 2hqoA9 PHE 58 HZ -0.05 0.03 -0.15 -0.04 7.32 7.11 2hqoA9 VAL 59 H -0.10 0.75 -0.01 -0.55 8.24 8.34 2hqoA9 VAL 59 HA -0.68 0.06 0.40 -0.75 4.13 3.16 2hqoA9 VAL 59 HB -0.20 0.09 -0.21 -0.04 2.12 1.76 2hqoA9 VAL 59 HG13 -0.17 -0.00 -0.10 -0.04 0.97 0.65 2hqoA9 VAL 59 HG23 -0.07 0.04 -0.06 -0.04 0.95 0.81 2hqoA9 SER 60 H -0.09 0.50 -0.25 -0.55 8.46 8.07 2hqoA9 SER 60 HA -0.07 0.22 0.40 -0.75 4.49 4.29 2hqoA9 SER 60 HB2 -0.04 -0.03 -0.08 -0.04 3.95 3.76 2hqoA9 SER 60 HB3 -0.03 -0.13 0.10 -0.04 3.93 3.83 2hqoA9 ARG 61 H -0.05 0.43 -0.25 -0.55 8.46 8.03 2hqoA9 ARG 61 HA -0.03 0.08 0.47 -0.75 4.34 4.11 2hqoA9 ARG 61 HB2 0.00 -0.05 0.06 -0.04 1.90 1.87 2hqoA9 ARG 61 HB3 0.01 0.07 0.14 -0.04 1.80 1.98 2hqoA9 ARG 61 HG2 0.07 -0.12 0.01 -0.04 1.67 1.59 2hqoA9 ARG 61 HG3 -0.02 0.21 0.09 -0.04 1.67 1.91 2hqoA9 ARG 61 HD2 0.04 0.01 -0.34 -0.04 3.22 2.88 2hqoA9 ARG 61 HD3 0.02 -0.02 -0.20 -0.04 3.22 2.98 2hqoA9 ILE 62 H -0.15 0.31 -0.38 -0.55 8.25 7.47 2hqoA9 ILE 62 HA -0.02 0.00 0.45 -0.75 4.18 3.86 2hqoA9 ILE 62 HB -0.36 0.06 0.16 -0.04 1.89 1.70 2hqoA9 ILE 62 HG12 -0.15 0.11 0.06 -0.04 1.49 1.47 2hqoA9 ILE 62 HG13 -0.57 -0.12 -0.09 -0.04 1.21 0.39 2hqoA9 ILE 62 HG23 -0.04 -0.01 -0.17 -0.04 0.93 0.67 2hqoA9 ILE 62 HD13 0.14 -0.02 -0.03 -0.04 0.88 0.93 2hqoA9 LYS 63 H -0.11 0.53 -0.21 -0.55 8.42 8.07 2hqoA9 LYS 63 HA -0.05 0.13 0.18 -0.75 4.32 3.83 2hqoA9 LYS 63 HB2 -0.07 0.14 0.11 -0.04 1.87 2.01 2hqoA9 LYS 63 HB3 -0.05 -0.05 0.04 -0.04 1.79 1.69 2hqoA9 LYS 63 HG2 -0.11 0.15 0.10 -0.04 1.46 1.56 2hqoA9 LYS 63 HG3 -0.08 0.03 0.10 -0.04 1.46 1.46 2hqoA9 LYS 63 HD2 -0.05 -0.04 0.10 -0.04 1.69 1.65 2hqoA9 LYS 63 HD3 -0.07 -0.04 0.00 -0.04 1.68 1.53 2hqoA9 LYS 63 HE2 -0.08 -0.12 0.09 -0.04 2.99 2.83 2hqoA9 LYS 63 HE3 -0.10 0.32 0.09 -0.04 2.99 3.26 2hqoA9 GLU 64 H -0.06 0.15 -0.93 -0.55 8.60 7.22 2hqoA9 GLU 64 HA -0.04 0.07 0.49 -0.75 4.29 4.06 2hqoA9 GLU 64 HB2 -0.04 0.04 -0.01 -0.04 2.09 2.04 2hqoA9 GLU 64 HB3 -0.03 -0.09 0.08 -0.04 1.99 1.91 2hqoA9 GLU 64 HG2 -0.04 0.05 0.00 -0.04 2.34 2.31 2hqoA9 GLU 64 HG3 -0.04 -0.01 0.19 -0.04 2.34 2.44 2hqoA9 LYS 65 H -0.08 0.37 -0.29 -0.55 8.42 7.86 2hqoA9 LYS 65 HA -0.17 0.13 0.88 -0.75 4.32 4.41 2hqoA9 LYS 65 HB2 -0.34 -0.07 0.19 -0.04 1.87 1.62 2hqoA9 LYS 65 HB3 -0.41 -0.04 0.05 -0.04 1.79 1.36 2hqoA9 LYS 65 HG2 -0.09 -0.06 -0.03 -0.04 1.46 1.24 2hqoA9 LYS 65 HG3 -0.08 -0.01 -0.13 -0.04 1.46 1.19 2hqoA9 LYS 65 HD2 -0.02 0.11 -0.12 -0.04 1.69 1.61 2hqoA9 LYS 65 HD3 -0.00 -0.05 0.05 -0.04 1.68 1.64 2hqoA9 LYS 65 HE2 0.06 -0.07 -0.07 -0.04 2.99 2.86 2hqoA9 LYS 65 HE3 0.00 0.03 -0.03 -0.04 2.99 2.95 2hqoA9 HIS 66 H -0.09 0.44 0.16 -0.55 8.41 8.37 2hqoA9 HIS 66 HA 0.02 0.12 0.93 -0.75 4.63 4.94 2hqoA9 HIS 66 HB2 0.00 0.01 0.17 -0.04 3.26 3.41 2hqoA9 HIS 66 HB3 0.04 -0.09 0.11 -0.04 3.20 3.22 2hqoA9 HIS 66 HD2 0.00 -0.04 0.03 -0.04 6.97 6.92 2hqoA9 HIS 66 HE1 0.03 0.05 -0.00 -0.04 7.75 7.79 2hqoA9 SER 67 H 0.03 0.26 -0.01 -0.55 8.46 8.19 2hqoA9 SER 67 HA 0.00 0.16 0.48 -0.75 4.49 4.38 2hqoA9 SER 67 HB2 -0.01 -0.01 0.09 -0.04 3.95 3.98 2hqoA9 SER 67 HB3 -0.01 0.16 0.06 -0.04 3.93 4.09 2hqoA9 SER 68 H 0.11 -0.05 -0.19 -0.55 8.46 7.78 2hqoA9 SER 68 HA 0.08 0.11 0.50 -0.75 4.49 4.43 2hqoA9 SER 68 HB2 0.22 0.00 0.03 -0.04 3.95 4.16 2hqoA9 SER 68 HB3 0.11 -0.03 0.08 -0.04 3.93 4.06 2hqoA9 ILE 69 H 0.16 -0.08 -0.19 -0.55 8.25 7.59 2hqoA9 ILE 69 HA 0.08 0.09 0.41 -0.75 4.18 4.00 2hqoA9 ILE 69 HB 0.04 -0.06 0.05 -0.04 1.89 1.88 2hqoA9 ILE 69 HG12 -0.02 0.00 -0.32 -0.04 1.49 1.11 2hqoA9 ILE 69 HG13 -0.05 -0.01 -0.25 -0.04 1.21 0.86 2hqoA9 ILE 69 HG23 0.02 0.02 -0.22 -0.04 0.93 0.71 2hqoA9 ILE 69 HD13 -0.05 -0.02 -0.30 -0.04 0.88 0.47 2hqoA9 VAL 70 H -0.01 0.51 0.32 -0.55 8.24 8.51 2hqoA9 VAL 70 HA -0.01 0.20 0.79 -0.75 4.13 4.36 2hqoA9 VAL 70 HB -0.02 -0.03 0.25 -0.04 2.12 2.27 2hqoA9 VAL 70 HG13 -0.02 -0.04 -0.20 -0.04 0.97 0.67 2hqoA9 VAL 70 HG23 0.04 0.04 -0.02 -0.04 0.95 0.97 2hqoA9 VAL 71 H -0.06 0.32 0.18 -0.55 8.24 8.13 2hqoA9 VAL 71 HA -0.04 0.12 0.77 -0.75 4.13 4.23 2hqoA9 VAL 71 HB -0.15 -0.13 -0.04 -0.04 2.12 1.76 2hqoA9 VAL 71 HG13 -0.24 0.05 -0.07 -0.04 0.97 0.67 2hqoA9 VAL 71 HG23 -0.11 0.02 0.12 -0.04 0.95 0.94 2hqoA9 LEU 72 H 0.07 0.82 0.46 -0.55 8.37 9.18 2hqoA9 LEU 72 HA 0.06 0.14 1.10 -0.75 4.35 4.90 2hqoA9 LEU 72 HB2 0.06 0.12 0.13 -0.04 1.64 1.91 2hqoA9 LEU 72 HB3 0.07 -0.09 -0.05 -0.04 1.64 1.53 2hqoA9 LEU 72 HG 0.02 0.04 -0.31 -0.04 1.64 1.35 2hqoA9 LEU 72 HD13 0.01 -0.01 -0.15 -0.04 0.93 0.74 2hqoA9 LEU 72 HD23 0.05 0.02 -0.11 -0.04 0.89 0.81 2hqoA9 VAL 73 H 0.16 0.64 0.37 -0.55 8.24 8.85 2hqoA9 VAL 73 HA 0.16 0.22 1.17 -0.75 4.13 4.93 2hqoA9 VAL 73 HB 0.14 -0.04 0.09 -0.04 2.12 2.27 2hqoA9 VAL 73 HG13 0.10 -0.00 -0.17 -0.04 0.97 0.86 2hqoA9 VAL 73 HG23 0.24 0.03 -0.04 -0.04 0.95 1.14 2hqoA9 SER 74 H 0.14 0.51 0.46 -0.55 8.46 9.02 2hqoA9 SER 74 HA 0.10 0.18 1.04 -0.75 4.49 5.06 2hqoA9 SER 74 HB2 0.07 -0.11 -0.14 -0.04 3.95 3.72 2hqoA9 SER 74 HB3 0.03 0.12 -0.10 -0.04 3.93 3.93 2hqoA9 SER 75 H 0.00 0.63 0.25 -0.55 8.46 8.80 2hqoA9 SER 75 HA 0.09 0.10 0.69 -0.75 4.49 4.63 2hqoA9 SER 75 HB2 0.46 0.04 -0.18 -0.04 3.95 4.23 2hqoA9 SER 75 HB3 0.18 -0.09 -0.12 -0.04 3.93 3.86 2hqoA9 ASP 76 H 0.05 0.12 0.13 -0.55 8.40 8.15 2hqoA9 ASP 76 HA -0.01 0.26 0.62 -0.75 4.63 4.75 2hqoA9 ASP 76 HB2 0.02 -0.09 0.16 -0.04 2.71 2.76 2hqoA9 ASP 76 HB3 0.00 0.08 0.06 -0.04 2.70 2.80 2hqoA9 ASN 77 H 0.07 -0.05 -0.19 -0.55 8.53 7.82 2hqoA9 ASN 77 HA 0.04 0.32 0.88 -0.75 4.76 5.25 2hqoA9 ASN 77 HB2 0.06 -0.08 0.17 -0.04 2.88 2.99 2hqoA9 ASN 77 HB3 0.05 0.01 0.04 -0.04 2.79 2.84 2hqoA9 ASN 77 HD21 0.02 -0.01 -0.01 -0.04 7.03 6.99 2hqoA9 ASN 77 HD22 0.02 0.03 -0.02 -0.04 7.74 7.72 2hqoA9 PRO 78 HA 0.29 0.04 0.32 -0.51 4.44 4.58 2hqoA9 PRO 78 HB2 0.00 0.03 0.12 -0.04 2.28 2.39 2hqoA9 PRO 78 HB3 -0.16 -0.03 0.04 -0.04 2.02 1.84 2hqoA9 PRO 78 HG2 0.01 0.01 0.09 -0.04 2.03 2.10 2hqoA9 PRO 78 HG3 -0.03 0.07 0.05 -0.04 2.03 2.08 2hqoA9 PRO 78 HD2 0.02 0.12 0.21 -0.04 3.68 3.99 2hqoA9 PRO 78 HD3 -0.00 0.27 -0.19 -0.04 3.65 3.68 2hqoA9 THR 79 H 0.19 0.39 0.32 -0.55 8.28 8.63 2hqoA9 THR 79 HA 0.06 0.27 0.86 -0.75 4.39 4.82 2hqoA9 THR 79 HB 0.04 0.11 -0.05 -0.04 4.32 4.39 2hqoA9 THR 79 HG23 0.03 -0.02 0.07 -0.04 1.22 1.27 2hqoA9 SER 80 H 0.02 0.25 0.16 -0.55 8.46 8.34 2hqoA9 SER 80 HA -0.02 0.13 0.40 -0.75 4.49 4.24 2hqoA9 SER 80 HB2 -0.02 0.10 0.10 -0.04 3.95 4.08 2hqoA9 SER 80 HB3 -0.00 0.04 0.18 -0.04 3.93 4.11 2hqoA9 GLU 81 H -0.01 0.11 -0.11 -0.55 8.60 8.04 2hqoA9 GLU 81 HA -0.03 0.12 0.37 -0.75 4.29 4.01 2hqoA9 GLU 81 HB2 -0.00 -0.05 0.07 -0.04 2.09 2.06 2hqoA9 GLU 81 HB3 -0.01 0.07 -0.03 -0.04 1.99 1.98 2hqoA9 GLU 81 HG2 -0.03 0.06 0.04 -0.04 2.34 2.37 2hqoA9 GLU 81 HG3 -0.01 -0.05 0.05 -0.04 2.34 2.29 2hqoA9 GLU 82 H -0.04 0.07 -0.37 -0.55 8.60 7.72 2hqoA9 GLU 82 HA -0.06 0.07 0.46 -0.75 4.29 4.01 2hqoA9 GLU 82 HB2 -0.02 -0.03 0.12 -0.04 2.09 2.12 2hqoA9 GLU 82 HB3 -0.18 0.10 0.10 -0.04 1.99 1.97 2hqoA9 GLU 82 HG2 0.03 -0.00 -0.04 -0.04 2.34 2.29 2hqoA9 GLU 82 HG3 -0.41 0.01 -0.08 -0.04 2.34 1.81 2hqoA9 GLU 83 H -0.21 0.43 -0.17 -0.55 8.60 8.10 2hqoA9 GLU 83 HA -0.69 0.03 0.40 -0.75 4.29 3.28 2hqoA9 GLU 83 HB2 -0.01 0.01 0.01 -0.04 2.09 2.06 2hqoA9 GLU 83 HB3 -0.16 0.04 0.15 -0.04 1.99 1.98 2hqoA9 GLU 83 HG2 -0.33 -0.04 -0.01 -0.04 2.34 1.91 2hqoA9 GLU 83 HG3 -0.12 0.01 -0.05 -0.04 2.34 2.13 2hqoA9 VAL 84 H -0.14 0.73 0.05 -0.55 8.24 8.33 2hqoA9 VAL 84 HA -0.10 0.10 0.39 -0.75 4.13 3.76 2hqoA9 VAL 84 HB -0.01 0.02 -0.01 -0.04 2.12 2.07 2hqoA9 VAL 84 HG13 -0.06 0.00 0.01 -0.04 0.97 0.87 2hqoA9 VAL 84 HG23 -0.03 -0.03 0.04 -0.04 0.95 0.89 2hqoA9 HIS 85 H 0.03 0.42 -0.25 -0.55 8.41 8.07 2hqoA9 HIS 85 HA -0.02 0.06 0.41 -0.75 4.63 4.34 2hqoA9 HIS 85 HB2 -0.05 0.10 0.17 -0.04 3.26 3.44 2hqoA9 HIS 85 HB3 -0.07 -0.03 0.16 -0.04 3.20 3.21 2hqoA9 HIS 85 HD2 -0.03 -0.04 -0.03 -0.04 6.97 6.83 2hqoA9 HIS 85 HE1 -0.00 0.02 -0.02 -0.04 7.75 7.70 2hqoA9 ALA 86 H -0.08 0.53 -0.23 -0.55 8.40 8.07 2hqoA9 ALA 86 HA -0.12 -0.08 0.41 -0.75 4.34 3.79 2hqoA9 ALA 86 HB3 -0.07 0.02 0.07 -0.04 1.41 1.39 2hqoA9 PHE 87 H 0.22 0.47 -0.27 -0.55 8.34 8.22 2hqoA9 PHE 87 HA -0.02 0.41 0.34 -0.75 4.62 4.59 2hqoA9 PHE 87 HB2 -0.01 0.02 0.11 -0.04 3.15 3.23 2hqoA9 PHE 87 HB3 -0.00 0.00 -0.05 -0.04 3.06 2.96 2hqoA9 PHE 87 HD2 -0.00 -0.11 -0.17 -0.04 7.28 6.96 2hqoA9 PHE 87 HE2 0.06 -0.13 -0.23 -0.04 7.38 7.04 2hqoA9 PHE 87 HZ 0.06 -0.13 0.06 -0.04 7.32 7.27 2hqoA9 GLU 88 H 0.14 0.30 -0.37 -0.55 8.60 8.12 2hqoA9 GLU 88 HA 0.07 0.07 0.45 -0.75 4.29 4.13 2hqoA9 GLU 88 HB2 0.14 0.02 0.18 -0.04 2.09 2.39 2hqoA9 GLU 88 HB3 0.08 -0.07 0.00 -0.04 1.99 1.96 2hqoA9 GLU 88 HG2 0.09 0.03 0.02 -0.04 2.34 2.43 2hqoA9 GLU 88 HG3 0.06 -0.12 -0.06 -0.04 2.34 2.18 2hqoA9 GLN 89 H 0.05 0.45 -0.13 -0.55 8.47 8.28 2hqoA9 GLN 89 HA 0.02 0.02 0.45 -0.75 4.36 4.10 2hqoA9 GLN 89 HB2 -0.08 -0.01 0.21 -0.04 2.15 2.23 2hqoA9 GLN 89 HB3 -0.05 -0.05 -0.01 -0.04 2.02 1.87 2hqoA9 GLN 89 HG2 -0.26 0.21 0.01 -0.04 2.40 2.32 2hqoA9 GLN 89 HG3 -0.19 -0.19 -0.02 -0.04 2.39 1.95 2hqoA9 GLN 89 HE21 0.06 -0.10 -0.04 -0.04 6.97 6.85 2hqoA9 GLN 89 HE22 0.10 0.02 -0.03 -0.04 7.69 7.74 2hqoA9 GLY 90 H -0.02 0.38 -0.04 -0.55 8.43 8.20 2hqoA9 GLY 90 HA2 -0.06 0.14 0.23 -0.51 4.01 3.81 2hqoA9 GLY 90 HA3 -0.08 -0.03 0.12 -0.51 4.01 3.51 2hqoA9 ALA 91 H -0.04 0.07 0.16 -0.55 8.40 8.03 2hqoA9 ALA 91 HA -0.07 -0.07 0.30 -0.75 4.34 3.75 2hqoA9 ALA 91 HB3 0.09 -0.06 -0.16 -0.04 1.41 1.23 2hqoA9 ASP 92 H -0.12 0.43 0.37 -0.55 8.40 8.53 2hqoA9 ASP 92 HA -0.48 0.23 0.87 -0.75 4.63 4.49 2hqoA9 ASP 92 HB2 -0.11 0.11 0.26 -0.04 2.71 2.93 2hqoA9 ASP 92 HB3 -0.16 -0.04 0.09 -0.04 2.70 2.55 2hqoA9 ASP 93 H -0.04 0.18 0.29 -0.55 8.40 8.29 2hqoA9 ASP 93 HA 0.35 0.17 0.76 -0.75 4.63 5.16 2hqoA9 ASP 93 HB2 0.03 0.01 -0.10 -0.04 2.71 2.61 2hqoA9 ASP 93 HB3 0.12 -0.05 -0.12 -0.04 2.70 2.60 2hqoA9 TYR 94 H 0.48 0.20 0.13 -0.55 8.29 8.56 2hqoA9 TYR 94 HA 0.15 0.39 1.04 -0.75 4.56 5.38 2hqoA9 TYR 94 HB2 0.08 0.04 -0.02 -0.04 3.06 3.12 2hqoA9 TYR 94 HB3 -0.02 -0.02 0.06 -0.04 2.98 2.97 2hqoA9 TYR 94 HD2 0.01 0.14 -0.05 -0.04 7.15 7.21 2hqoA9 TYR 94 HE2 0.01 -0.09 -0.19 -0.04 6.85 6.54 2hqoA9 ILE 95 H -0.04 0.54 0.40 -0.55 8.25 8.61 2hqoA9 ILE 95 HA -0.13 0.16 0.95 -0.75 4.18 4.41 2hqoA9 ILE 95 HB 0.02 -0.06 -0.06 -0.04 1.89 1.74 2hqoA9 ILE 95 HG12 0.01 0.01 -0.14 -0.04 1.49 1.34 2hqoA9 ILE 95 HG13 0.05 -0.00 -0.64 -0.04 1.21 0.57 2hqoA9 ILE 95 HG23 0.06 0.00 -0.18 -0.04 0.93 0.77 2hqoA9 ILE 95 HD13 0.04 -0.00 -0.21 -0.04 0.88 0.66 2hqoA9 ALA 96 H -0.15 0.12 0.12 -0.55 8.40 7.95 2hqoA9 ALA 96 HA -0.26 0.11 0.61 -0.75 4.34 4.04 2hqoA9 ALA 96 HB3 -0.09 0.01 0.07 -0.04 1.41 1.36 2hqoA9 LYS 97 H -0.06 0.48 0.24 -0.55 8.42 8.53 2hqoA9 LYS 97 HA -0.09 -0.09 0.71 -0.75 4.32 4.10 2hqoA9 LYS 97 HB2 -0.01 0.02 -0.51 -0.04 1.87 1.33 2hqoA9 LYS 97 HB3 -0.03 -0.05 -0.14 -0.04 1.79 1.53 2hqoA9 LYS 97 HG2 -0.03 -0.05 -0.14 -0.04 1.46 1.20 2hqoA9 LYS 97 HG3 -0.10 -0.04 -0.05 -0.04 1.46 1.23 2hqoA9 LYS 97 HD2 0.02 0.02 -0.40 -0.04 1.69 1.29 2hqoA9 LYS 97 HD3 0.04 -0.04 -0.20 -0.04 1.68 1.44 2hqoA9 LYS 97 HE2 0.03 -0.08 -0.12 -0.04 2.99 2.78 2hqoA9 LYS 97 HE3 0.11 0.25 -0.33 -0.04 2.99 2.97 2hqoA9 PRO 98 HA -0.26 -0.03 0.33 -0.51 4.44 3.97 2hqoA9 PRO 98 HB2 -0.24 0.16 0.01 -0.04 2.28 2.17 2hqoA9 PRO 98 HB3 -0.21 -0.05 0.10 -0.04 2.02 1.81 2hqoA9 PRO 98 HG2 -0.08 0.07 -0.04 -0.04 2.03 1.95 2hqoA9 PRO 98 HG3 -0.08 0.01 0.06 -0.04 2.03 1.98 2hqoA9 PRO 98 HD2 -0.05 0.15 0.31 -0.04 3.68 4.05 2hqoA9 PRO 98 HD3 -0.07 0.03 0.22 -0.04 3.65 3.79 2hqoA9 TYR 99 H -0.81 -0.02 0.09 -0.55 8.29 7.01 2hqoA9 TYR 99 HA -0.04 0.28 0.81 -0.75 4.56 4.86 2hqoA9 TYR 99 HB2 -0.02 -0.12 0.08 -0.04 3.06 2.96 2hqoA9 TYR 99 HB3 -0.03 0.15 0.03 -0.04 2.98 3.09 2hqoA9 TYR 99 HD2 -0.01 0.03 -0.34 -0.04 7.15 6.79 2hqoA9 TYR 99 HE2 0.00 -0.03 -0.13 -0.04 6.85 6.64 2hqoA9 ARG 100 H 0.14 0.14 0.13 -0.55 8.46 8.32 2hqoA9 ARG 100 HA 0.07 0.12 0.36 -0.75 4.34 4.13 2hqoA9 ARG 100 HB2 0.05 -0.02 0.17 -0.04 1.90 2.06 2hqoA9 ARG 100 HB3 0.05 -0.01 -0.02 -0.04 1.80 1.77 2hqoA9 ARG 100 HG2 0.03 0.02 0.02 -0.04 1.67 1.70 2hqoA9 ARG 100 HG3 0.03 0.03 0.06 -0.04 1.67 1.75 2hqoA9 ARG 100 HD2 0.02 -0.00 0.02 -0.04 3.22 3.22 2hqoA9 ARG 100 HD3 0.02 0.03 0.01 -0.04 3.22 3.25 2hqoA9 SER 101 H 0.15 0.12 -0.11 -0.55 8.46 8.07 2hqoA9 SER 101 HA 0.26 0.15 0.30 -0.75 4.49 4.45 2hqoA9 SER 101 HB2 0.06 0.21 -0.45 -0.04 3.95 3.73 2hqoA9 SER 101 HB3 0.03 -0.21 -0.10 -0.04 3.93 3.61 2hqoA9 ILE 102 H 0.08 0.26 0.11 -0.55 8.25 8.15 2hqoA9 ILE 102 HA -0.33 0.07 0.37 -0.75 4.18 3.53 2hqoA9 ILE 102 HB 0.01 0.00 0.14 -0.04 1.89 1.99 2hqoA9 ILE 102 HG12 0.15 -0.06 0.02 -0.04 1.49 1.56 2hqoA9 ILE 102 HG13 0.06 0.11 -0.02 -0.04 1.21 1.32 2hqoA9 ILE 102 HG23 -0.03 0.04 -0.13 -0.04 0.93 0.77 2hqoA9 ILE 102 HD13 0.01 0.02 -0.26 -0.04 0.88 0.61 2hqoA9 LYS 103 H -0.02 0.13 -0.11 -0.55 8.42 7.86 2hqoA9 LYS 103 HA -0.02 0.12 0.32 -0.75 4.32 3.99 2hqoA9 LYS 103 HB2 -0.01 -0.03 -0.02 -0.04 1.87 1.77 2hqoA9 LYS 103 HB3 -0.01 0.10 -0.01 -0.04 1.79 1.84 2hqoA9 LYS 103 HG2 -0.00 -0.11 0.06 -0.04 1.46 1.37 2hqoA9 LYS 103 HG3 0.00 0.08 0.01 -0.04 1.46 1.51 2hqoA9 LYS 103 HD2 -0.01 0.08 0.00 -0.04 1.69 1.73 2hqoA9 LYS 103 HD3 -0.01 0.02 0.02 -0.04 1.68 1.66 2hqoA9 LYS 103 HE2 -0.01 -0.09 -0.08 -0.04 2.99 2.77 2hqoA9 LYS 103 HE3 0.00 -0.04 0.01 -0.04 2.99 2.92 2hqoA9 ALA 104 H -0.04 0.04 -0.50 -0.55 8.40 7.36 2hqoA9 ALA 104 HA -0.02 0.11 0.37 -0.75 4.34 4.05 2hqoA9 ALA 104 HB3 -0.02 0.01 0.04 -0.04 1.41 1.40 2hqoA9 LEU 105 H -0.20 0.41 -0.09 -0.55 8.37 7.94 2hqoA9 LEU 105 HA -0.11 0.04 0.36 -0.75 4.35 3.88 2hqoA9 LEU 105 HB2 -0.54 0.02 0.15 -0.04 1.64 1.23 2hqoA9 LEU 105 HB3 -0.23 0.04 -0.02 -0.04 1.64 1.40 2hqoA9 LEU 105 HG -0.36 -0.05 -0.04 -0.04 1.64 1.15 2hqoA9 LEU 105 HD13 -0.35 -0.01 -0.10 -0.04 0.93 0.43 2hqoA9 LEU 105 HD23 -0.06 0.01 -0.09 -0.04 0.89 0.72 2hqoA9 VAL 106 H -0.09 0.64 -0.06 -0.55 8.24 8.18 2hqoA9 VAL 106 HA 0.02 0.03 0.38 -0.75 4.13 3.81 2hqoA9 VAL 106 HB -0.00 0.03 0.03 -0.04 2.12 2.14 2hqoA9 VAL 106 HG13 0.08 0.02 -0.12 -0.04 0.97 0.92 2hqoA9 VAL 106 HG23 -0.02 0.01 -0.25 -0.04 0.95 0.65 2hqoA9 ALA 107 H -0.01 0.60 -0.09 -0.55 8.40 8.36 2hqoA9 ALA 107 HA 0.04 0.02 0.33 -0.75 4.34 3.98 2hqoA9 ALA 107 HB3 0.01 -0.00 0.08 -0.04 1.41 1.46 2hqoA9 ARG 108 H 0.00 0.51 -0.36 -0.55 8.46 8.06 2hqoA9 ARG 108 HA 0.03 0.03 0.40 -0.75 4.34 4.04 2hqoA9 ARG 108 HB2 0.02 -0.07 0.06 -0.04 1.90 1.87 2hqoA9 ARG 108 HB3 -0.00 0.24 0.18 -0.04 1.80 2.17 2hqoA9 ARG 108 HG2 0.01 0.07 -0.27 -0.04 1.67 1.44 2hqoA9 ARG 108 HG3 0.03 -0.03 -0.22 -0.04 1.67 1.41 2hqoA9 ARG 108 HD2 0.01 -0.06 -0.06 -0.04 3.22 3.07 2hqoA9 ARG 108 HD3 0.03 -0.04 -0.14 -0.04 3.22 3.03 2hqoA9 ILE 109 H 0.01 0.45 -0.18 -0.55 8.25 7.98 2hqoA9 ILE 109 HA -0.00 0.00 0.35 -0.75 4.18 3.78 2hqoA9 ILE 109 HB 0.03 0.12 0.21 -0.04 1.89 2.20 2hqoA9 ILE 109 HG12 -0.01 -0.05 -0.07 -0.04 1.49 1.31 2hqoA9 ILE 109 HG13 -0.00 0.01 -0.01 -0.04 1.21 1.16 2hqoA9 ILE 109 HG23 -0.08 -0.01 -0.21 -0.04 0.93 0.58 2hqoA9 ILE 109 HD13 -0.00 -0.05 -0.17 -0.04 0.88 0.61 2hqoA9 GLU 110 H 0.07 0.62 -0.06 -0.55 8.60 8.69 2hqoA9 GLU 110 HA 0.01 0.07 0.29 -0.75 4.29 3.91 2hqoA9 GLU 110 HB2 0.20 0.03 -0.07 -0.04 2.09 2.21 2hqoA9 GLU 110 HB3 0.35 -0.04 0.01 -0.04 1.99 2.27 2hqoA9 GLU 110 HG2 0.09 0.15 0.13 -0.04 2.34 2.67 2hqoA9 GLU 110 HG3 0.09 0.05 -0.07 -0.04 2.34 2.37 2hqoA9 ALA 111 H 0.06 0.44 -0.35 -0.55 8.40 8.01 2hqoA9 ALA 111 HA 0.07 0.01 0.35 -0.75 4.34 4.01 2hqoA9 ALA 111 HB3 0.05 0.02 0.09 -0.04 1.41 1.52 2hqoA9 ARG 112 H 0.04 0.47 -0.32 -0.55 8.46 8.09 2hqoA9 ARG 112 HA 0.02 0.02 0.52 -0.75 4.34 4.15 2hqoA9 ARG 112 HB2 0.02 -0.04 0.09 -0.04 1.90 1.92 2hqoA9 ARG 112 HB3 0.01 0.12 0.16 -0.04 1.80 2.05 2hqoA9 ARG 112 HG2 -0.00 -0.04 -0.09 -0.04 1.67 1.50 2hqoA9 ARG 112 HG3 -0.00 -0.00 -0.02 -0.04 1.67 1.61 2hqoA9 ARG 112 HD2 0.00 -0.04 -0.03 -0.04 3.22 3.10 2hqoA9 ARG 112 HD3 -0.04 -0.02 -0.06 -0.04 3.22 3.06 2hqoA9 LEU 113 H 0.04 0.47 -0.20 -0.55 8.37 8.14 2hqoA9 LEU 113 HA 0.20 0.12 0.82 -0.75 4.35 4.74 2hqoA9 LEU 113 HB2 -0.05 0.06 0.11 -0.04 1.64 1.73 2hqoA9 LEU 113 HB3 0.15 -0.09 0.15 -0.04 1.64 1.81 2hqoA9 LEU 113 HG 0.11 0.06 -0.10 -0.04 1.64 1.67 2hqoA9 LEU 113 HD13 -0.05 -0.02 -0.01 -0.04 0.93 0.81 2hqoA9 LEU 113 HD23 -0.18 -0.02 -0.05 -0.04 0.89 0.60 2hqoA9 ARG 114 H 0.16 0.28 -0.51 -0.55 8.46 7.84 2hqoA9 ARG 114 HA 0.16 0.15 0.56 -0.75 4.34 4.47 2hqoA9 ARG 114 HB2 0.20 0.08 0.09 -0.04 1.90 2.23 2hqoA9 ARG 114 HB3 0.17 -0.06 -0.04 -0.04 1.80 1.83 2hqoA9 ARG 114 HG2 0.11 -0.05 -0.01 -0.04 1.67 1.68 2hqoA9 ARG 114 HG3 0.11 0.15 0.05 -0.04 1.67 1.94 2hqoA9 ARG 114 HD2 0.10 -0.04 0.01 -0.04 3.22 3.24 2hqoA9 ARG 114 HD3 0.08 -0.08 -0.02 -0.04 3.22 3.16 2hqoA9 PHE 115 H 0.42 0.09 -0.03 -0.55 8.34 8.27 2hqoA9 PHE 115 HA -0.01 0.05 0.38 -0.75 4.62 4.29 2hqoA9 PHE 115 HB2 -0.05 0.00 0.09 -0.04 3.15 3.15 2hqoA9 PHE 115 HB3 -0.14 -0.01 -0.02 -0.04 3.06 2.85 2hqoA9 PHE 115 HD2 -0.04 -0.04 0.01 -0.04 7.28 7.17 2hqoA9 PHE 115 HE2 -0.02 -0.02 0.01 -0.04 7.38 7.31 2hqoA9 PHE 115 HZ -0.01 -0.03 0.01 -0.04 7.32 7.25 2hqoA9 TRP 116 H 0.35 -0.01 -0.68 -0.55 7.97 7.09 2hqoA9 TRP 116 HA 0.05 -0.00 0.31 -0.75 4.62 4.22 2hqoA9 TRP 116 HB2 0.00 0.26 -0.01 -0.04 3.23 3.44 2hqoA9 TRP 116 HB3 -0.00 -0.08 0.03 -0.04 3.23 3.14 2hqoA9 TRP 116 HD1 -0.01 -0.01 0.00 -0.04 7.22 7.16 2hqoA9 TRP 116 HE1 -0.02 0.14 -0.06 -0.04 10.20 10.22 2hqoA9 TRP 116 HE3 0.00 -0.27 0.10 -0.04 7.59 7.38 2hqoA9 TRP 116 HZ2 0.00 -0.02 -0.06 -0.04 7.44 7.33 2hqoA9 TRP 116 HZ3 0.00 -0.02 0.01 -0.04 7.13 7.08 2hqoA9 TRP 116 HH2 0.00 -0.00 -0.01 -0.04 7.19 7.14 2hqoA9 GLY 117 H 0.61 -0.04 0.10 -0.55 8.43 8.55 2hqoA9 GLY 117 HA2 0.19 0.07 0.22 -0.51 4.01 3.98 2hqoA9 GLY 117 HA3 0.13 0.19 0.60 -0.51 4.01 4.43 2hqoA9 SER 118 H 0.33 0.10 0.13 -0.55 8.46 8.46 2hqoA9 SER 118 HA 0.16 0.06 0.55 -0.75 4.49 4.51 2hqoA9 SER 118 HB2 0.14 0.01 0.05 -0.04 3.95 4.11 2hqoA9 SER 118 HB3 0.36 0.01 0.10 -0.04 3.93 4.36 2hqoA9 ASN 119 H 0.07 0.25 0.18 -0.55 8.53 8.49 2hqoA9 ASN 119 HA 0.05 0.21 0.47 -0.75 4.76 4.73 2hqoA9 ASN 119 HB2 0.04 0.10 0.03 -0.04 2.88 3.02 2hqoA9 ASN 119 HB3 0.03 -0.03 0.10 -0.04 2.79 2.85 2hqoA9 ASN 119 HD21 0.02 0.00 0.02 -0.04 7.03 7.03 2hqoA9 ASN 119 HD22 0.02 -0.02 0.01 -0.04 7.74 7.71