============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. HIS 15 0.900 -2.039 16.992 2.908 -99.200 -91.000 PHE 16 1.000 -1.577 18.209 -5.423 -99.200 -91.000 HIS 17 0.900 -6.094 11.935 -1.880 -99.200 -91.000 PHE 19 1.000 -3.397 2.469 -8.151 -99.200 -91.000 PHE 36 1.000 6.104 5.346 -2.760 -99.200 -91.000 PHE 39 1.000 10.356 8.940 -4.098 -99.200 -91.000 TYR 59 0.840 -5.889 -1.718 -4.463 -99.200 -91.000 PHE 61 1.000 -5.815 3.863 -2.733 -99.200 -91.000 PHE 64 1.000 4.520 11.849 -1.570 -99.200 -91.000 TYR 65 0.840 2.227 17.643 4.942 -99.200 -91.000 HIS 76 0.900 13.373 9.977 -9.092 -99.200 -91.000 TRP 81 1.040 13.374 -3.288 -10.821 -99.200 -91.000 TRP6 81 1.020 12.396 -5.433 -10.918 -99.200 -91.000 TRP 91 1.040 -0.430 12.424 -11.151 -99.200 -91.000 TRP6 91 1.020 0.270 13.630 -9.248 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dh7A16 GLY 82 HA2 -0.00 0.01 0.14 -0.51 4.01 3.65 2dh7A16 GLY 82 HA3 -0.00 -0.11 0.22 -0.51 4.01 3.60 2dh7A16 SER 83 H -0.00 0.10 0.01 -0.55 8.46 8.02 2dh7A16 SER 83 HA -0.00 0.29 0.85 -0.75 4.49 4.88 2dh7A16 SER 83 HB2 -0.00 0.01 0.14 -0.04 3.95 4.06 2dh7A16 SER 83 HB3 -0.00 0.02 -0.04 -0.04 3.93 3.87 2dh7A16 SER 84 H -0.00 0.22 -0.31 -0.55 8.46 7.82 2dh7A16 SER 84 HA -0.00 -0.05 0.45 -0.75 4.49 4.14 2dh7A16 SER 84 HB2 -0.00 0.08 0.06 -0.04 3.95 4.05 2dh7A16 SER 84 HB3 -0.00 0.01 -0.09 -0.04 3.93 3.81 2dh7A16 GLY 85 H -0.00 0.03 0.24 -0.55 8.43 8.15 2dh7A16 GLY 85 HA2 -0.00 0.26 0.82 -0.51 4.01 4.57 2dh7A16 GLY 85 HA3 -0.00 -0.00 0.32 -0.51 4.01 3.81 2dh7A16 SER 86 H -0.00 0.03 0.14 -0.55 8.46 8.08 2dh7A16 SER 86 HA -0.01 0.02 0.27 -0.75 4.49 4.02 2dh7A16 SER 86 HB2 -0.01 0.21 -0.17 -0.04 3.95 3.94 2dh7A16 SER 86 HB3 -0.01 -0.01 0.14 -0.04 3.93 4.01 2dh7A16 SER 87 H -0.01 -0.02 -0.27 -0.55 8.46 7.62 2dh7A16 SER 87 HA -0.01 0.11 0.40 -0.75 4.49 4.24 2dh7A16 SER 87 HB2 -0.01 -0.08 0.13 -0.04 3.95 3.95 2dh7A16 SER 87 HB3 -0.01 0.05 0.05 -0.04 3.93 3.97 2dh7A16 GLY 88 H -0.01 0.25 0.21 -0.55 8.43 8.34 2dh7A16 GLY 88 HA2 -0.01 0.18 0.82 -0.51 4.01 4.49 2dh7A16 GLY 88 HA3 -0.01 0.01 0.31 -0.51 4.01 3.80 2dh7A16 GLN 89 H -0.02 0.13 0.09 -0.55 8.47 8.13 2dh7A16 GLN 89 HA -0.02 0.07 0.63 -0.75 4.36 4.28 2dh7A16 GLN 89 HB2 -0.02 -0.01 0.11 -0.04 2.15 2.19 2dh7A16 GLN 89 HB3 -0.02 0.13 -0.05 -0.04 2.02 2.03 2dh7A16 GLN 89 HG2 -0.02 0.00 0.02 -0.04 2.40 2.36 2dh7A16 GLN 89 HG3 -0.02 -0.04 -0.03 -0.04 2.39 2.26 2dh7A16 GLN 89 HE21 -0.02 -0.00 -0.00 -0.04 6.97 6.91 2dh7A16 GLN 89 HE22 -0.02 -0.00 0.01 -0.04 7.69 7.64 2dh7A16 LYS 90 H -0.02 0.14 0.16 -0.55 8.42 8.14 2dh7A16 LYS 90 HA -0.03 0.12 0.41 -0.75 4.32 4.07 2dh7A16 LYS 90 HB2 -0.03 0.04 0.12 -0.04 1.87 1.97 2dh7A16 LYS 90 HB3 -0.04 -0.04 0.05 -0.04 1.79 1.72 2dh7A16 LYS 90 HG2 -0.04 -0.02 -0.07 -0.04 1.46 1.28 2dh7A16 LYS 90 HG3 -0.03 0.03 0.02 -0.04 1.46 1.44 2dh7A16 LYS 90 HD2 -0.04 -0.01 -0.02 -0.04 1.69 1.58 2dh7A16 LYS 90 HD3 -0.03 -0.01 -0.03 -0.04 1.68 1.57 2dh7A16 LYS 90 HE2 -0.02 0.01 -0.01 -0.04 2.99 2.93 2dh7A16 LYS 90 HE3 -0.02 0.02 0.00 -0.04 2.99 2.95 2dh7A16 LYS 91 H -0.04 0.04 -0.06 -0.55 8.42 7.82 2dh7A16 LYS 91 HA -0.05 0.07 0.60 -0.75 4.32 4.19 2dh7A16 LYS 91 HB2 -0.07 -0.01 -0.01 -0.04 1.87 1.74 2dh7A16 LYS 91 HB3 -0.03 0.01 -0.01 -0.04 1.79 1.72 2dh7A16 LYS 91 HG2 0.03 0.06 -0.17 -0.04 1.46 1.34 2dh7A16 LYS 91 HG3 0.03 -0.05 -0.47 -0.04 1.46 0.92 2dh7A16 LYS 91 HD2 -0.10 0.01 -0.07 -0.04 1.69 1.49 2dh7A16 LYS 91 HD3 -0.14 -0.02 -0.04 -0.04 1.68 1.44 2dh7A16 LYS 91 HE2 -0.51 0.05 -0.06 -0.04 2.99 2.43 2dh7A16 LYS 91 HE3 -0.59 -0.03 -0.07 -0.04 2.99 2.26 2dh7A16 ASP 92 H -0.03 0.13 0.09 -0.55 8.40 8.05 2dh7A16 ASP 92 HA -0.04 0.16 0.51 -0.75 4.63 4.51 2dh7A16 ASP 92 HB2 -0.02 0.09 0.08 -0.04 2.71 2.81 2dh7A16 ASP 92 HB3 -0.03 -0.07 0.09 -0.04 2.70 2.65 2dh7A16 THR 93 H -0.01 0.07 -0.01 -0.55 8.28 7.79 2dh7A16 THR 93 HA -0.23 0.07 0.59 -0.75 4.39 4.06 2dh7A16 THR 93 HB -0.15 -0.02 -0.05 -0.04 4.32 4.05 2dh7A16 THR 93 HG23 0.02 0.01 -0.07 -0.04 1.22 1.14 2dh7A16 SER 94 H -0.16 0.22 0.17 -0.55 8.46 8.14 2dh7A16 SER 94 HA 0.02 0.17 0.62 -0.75 4.49 4.54 2dh7A16 SER 94 HB2 -0.04 0.08 -0.04 -0.04 3.95 3.91 2dh7A16 SER 94 HB3 -0.09 -0.06 0.10 -0.04 3.93 3.84 2dh7A16 ASN 95 H -0.22 0.00 0.11 -0.55 8.53 7.88 2dh7A16 ASN 95 HA -0.20 0.08 0.40 -0.75 4.76 4.28 2dh7A16 ASN 95 HB2 -0.17 -0.03 0.16 -0.04 2.88 2.80 2dh7A16 ASN 95 HB3 -0.22 -0.01 0.06 -0.04 2.79 2.58 2dh7A16 ASN 95 HD21 -0.00 0.03 -0.06 -0.04 7.03 6.95 2dh7A16 ASN 95 HD22 -0.02 -0.02 0.01 -0.04 7.74 7.67 2dh7A16 HIS 96 H -0.42 -0.13 -0.27 -0.55 8.41 7.04 2dh7A16 HIS 96 HA -0.24 0.15 0.35 -0.75 4.63 4.13 2dh7A16 HIS 96 HB2 -0.20 -0.06 -0.19 -0.04 3.26 2.77 2dh7A16 HIS 96 HB3 -0.12 0.15 -0.08 -0.04 3.20 3.12 2dh7A16 HIS 96 HD2 -0.14 0.14 0.02 -0.04 6.97 6.94 2dh7A16 HIS 96 HE1 -0.50 0.03 -0.05 -0.04 7.75 7.18 2dh7A16 PHE 97 H 0.19 0.28 0.13 -0.55 8.34 8.39 2dh7A16 PHE 97 HA -0.00 0.20 0.71 -0.75 4.62 4.77 2dh7A16 PHE 97 HB2 0.34 -0.06 0.03 -0.04 3.15 3.43 2dh7A16 PHE 97 HB3 0.53 0.02 -0.01 -0.04 3.06 3.55 2dh7A16 PHE 97 HD2 0.11 -0.01 -0.19 -0.04 7.28 7.16 2dh7A16 PHE 97 HE2 0.01 -0.10 0.06 -0.04 7.38 7.31 2dh7A16 PHE 97 HZ 0.00 0.01 0.05 -0.04 7.32 7.33 2dh7A16 HIS 98 H 0.21 0.19 0.16 -0.55 8.41 8.42 2dh7A16 HIS 98 HA 0.20 0.10 0.70 -0.75 4.63 4.88 2dh7A16 HIS 98 HB2 0.20 -0.08 0.09 -0.04 3.26 3.42 2dh7A16 HIS 98 HB3 0.14 -0.01 -0.06 -0.04 3.20 3.23 2dh7A16 HIS 98 HD2 0.07 -0.05 0.00 -0.04 6.97 6.96 2dh7A16 HIS 98 HE1 -0.02 0.05 -0.03 -0.04 7.75 7.71 2dh7A16 VAL 99 H 0.26 0.42 0.12 -0.55 8.24 8.49 2dh7A16 VAL 99 HA 0.05 0.14 1.12 -0.75 4.13 4.67 2dh7A16 VAL 99 HB 0.15 0.19 0.27 -0.04 2.12 2.70 2dh7A16 VAL 99 HG13 -0.14 0.00 -0.09 -0.04 0.97 0.70 2dh7A16 VAL 99 HG23 -0.08 0.01 -0.11 -0.04 0.95 0.72 2dh7A16 PHE 100 H 0.25 0.57 0.40 -0.55 8.34 9.00 2dh7A16 PHE 100 HA 0.09 0.16 0.79 -0.75 4.62 4.90 2dh7A16 PHE 100 HB2 0.24 -0.03 0.03 -0.04 3.15 3.36 2dh7A16 PHE 100 HB3 0.09 0.01 0.00 -0.04 3.06 3.12 2dh7A16 PHE 100 HD2 0.09 -0.04 -0.33 -0.04 7.28 6.95 2dh7A16 PHE 100 HE2 -0.02 -0.04 -0.16 -0.04 7.38 7.11 2dh7A16 PHE 100 HZ -0.04 0.01 -0.09 -0.04 7.32 7.16 2dh7A16 VAL 101 H -0.83 0.47 0.21 -0.55 8.24 7.54 2dh7A16 VAL 101 HA -0.10 0.36 1.02 -0.75 4.13 4.65 2dh7A16 VAL 101 HB -0.32 -0.17 0.05 -0.04 2.12 1.64 2dh7A16 VAL 101 HG13 0.02 0.02 -0.06 -0.04 0.97 0.91 2dh7A16 VAL 101 HG23 -0.10 0.02 -0.28 -0.04 0.95 0.55 2dh7A16 GLY 102 H 0.02 0.21 -0.07 -0.55 8.43 8.04 2dh7A16 GLY 102 HA2 -0.13 0.18 0.95 -0.51 4.01 4.50 2dh7A16 GLY 102 HA3 0.19 0.03 0.32 -0.51 4.01 4.04 2dh7A16 ASP 103 H 0.04 0.30 0.19 -0.55 8.40 8.38 2dh7A16 ASP 103 HA -0.01 0.04 0.30 -0.75 4.63 4.20 2dh7A16 ASP 103 HB2 -0.04 -0.03 -0.34 -0.04 2.71 2.26 2dh7A16 ASP 103 HB3 -0.07 0.11 0.08 -0.04 2.70 2.77 2dh7A16 LEU 104 H -0.04 0.05 -0.42 -0.55 8.37 7.41 2dh7A16 LEU 104 HA -0.04 0.17 0.66 -0.75 4.35 4.39 2dh7A16 LEU 104 HB2 -0.09 -0.17 -0.12 -0.04 1.64 1.21 2dh7A16 LEU 104 HB3 -0.07 0.03 -0.13 -0.04 1.64 1.43 2dh7A16 LEU 104 HG -0.14 0.10 -0.48 -0.04 1.64 1.08 2dh7A16 LEU 104 HD13 -0.24 -0.07 -0.25 -0.04 0.93 0.33 2dh7A16 LEU 104 HD23 -0.04 0.01 -0.14 -0.04 0.89 0.68 2dh7A16 SER 105 H -0.02 0.31 0.15 -0.55 8.46 8.36 2dh7A16 SER 105 HA 0.00 0.08 0.32 -0.75 4.49 4.14 2dh7A16 SER 105 HB2 0.03 -0.02 0.29 -0.04 3.95 4.21 2dh7A16 SER 105 HB3 0.02 0.03 0.20 -0.04 3.93 4.14 2dh7A16 PRO 106 HA -0.01 0.10 0.51 -0.51 4.44 4.53 2dh7A16 PRO 106 HB2 0.01 0.03 0.02 -0.04 2.28 2.30 2dh7A16 PRO 106 HB3 0.01 0.08 0.12 -0.04 2.02 2.18 2dh7A16 PRO 106 HG2 0.02 0.01 0.06 -0.04 2.03 2.08 2dh7A16 PRO 106 HG3 0.02 0.07 0.08 -0.04 2.03 2.15 2dh7A16 PRO 106 HD2 0.02 0.04 0.24 -0.04 3.68 3.95 2dh7A16 PRO 106 HD3 0.01 0.20 0.18 -0.04 3.65 4.00 2dh7A16 GLU 107 H 0.02 0.06 -0.28 -0.55 8.60 7.85 2dh7A16 GLU 107 HA 0.01 0.16 0.56 -0.75 4.29 4.27 2dh7A16 GLU 107 HB2 0.02 0.02 0.02 -0.04 2.09 2.11 2dh7A16 GLU 107 HB3 0.03 -0.05 -0.04 -0.04 1.99 1.89 2dh7A16 GLU 107 HG2 0.02 -0.02 -0.24 -0.04 2.34 2.06 2dh7A16 GLU 107 HG3 0.02 0.02 0.05 -0.04 2.34 2.39 2dh7A16 ILE 108 H 0.00 0.16 -0.55 -0.55 8.25 7.31 2dh7A16 ILE 108 HA 0.01 -0.02 0.32 -0.75 4.18 3.74 2dh7A16 ILE 108 HB -0.03 0.14 -0.12 -0.04 1.89 1.85 2dh7A16 ILE 108 HG12 0.01 -0.10 -0.05 -0.04 1.49 1.30 2dh7A16 ILE 108 HG13 -0.00 -0.06 -0.05 -0.04 1.21 1.05 2dh7A16 ILE 108 HG23 -0.01 -0.06 -0.10 -0.04 0.93 0.72 2dh7A16 ILE 108 HD13 0.04 0.02 -0.01 -0.04 0.88 0.89 2dh7A16 THR 109 H 0.00 0.11 0.18 -0.55 8.28 8.02 2dh7A16 THR 109 HA -0.03 0.26 0.77 -0.75 4.39 4.64 2dh7A16 THR 109 HB -0.01 -0.07 0.13 -0.04 4.32 4.32 2dh7A16 THR 109 HG23 -0.01 0.11 -0.21 -0.04 1.22 1.08 2dh7A16 THR 110 H -0.04 0.29 0.16 -0.55 8.28 8.15 2dh7A16 THR 110 HA -0.06 0.04 0.30 -0.75 4.39 3.92 2dh7A16 THR 110 HB -0.03 0.02 0.11 -0.04 4.32 4.38 2dh7A16 THR 110 HG23 -0.04 0.01 0.06 -0.04 1.22 1.20 2dh7A16 GLU 111 H -0.01 0.09 -0.25 -0.55 8.60 7.89 2dh7A16 GLU 111 HA -0.00 0.12 0.41 -0.75 4.29 4.06 2dh7A16 GLU 111 HB2 -0.01 0.01 0.08 -0.04 2.09 2.13 2dh7A16 GLU 111 HB3 0.00 0.02 -0.01 -0.04 1.99 1.96 2dh7A16 GLU 111 HG2 0.00 0.04 -0.01 -0.04 2.34 2.33 2dh7A16 GLU 111 HG3 0.00 0.02 -0.07 -0.04 2.34 2.26 2dh7A16 ASP 112 H 0.01 0.05 -0.23 -0.55 8.40 7.67 2dh7A16 ASP 112 HA 0.03 0.11 0.36 -0.75 4.63 4.38 2dh7A16 ASP 112 HB2 0.02 -0.13 0.24 -0.04 2.71 2.80 2dh7A16 ASP 112 HB3 0.05 0.07 -0.04 -0.04 2.70 2.74 2dh7A16 ILE 113 H 0.02 0.55 -0.08 -0.55 8.25 8.18 2dh7A16 ILE 113 HA 0.24 0.08 0.32 -0.75 4.18 4.07 2dh7A16 ILE 113 HB -0.11 0.04 -0.03 -0.04 1.89 1.75 2dh7A16 ILE 113 HG12 0.02 0.02 -0.09 -0.04 1.49 1.41 2dh7A16 ILE 113 HG13 -0.03 0.09 -0.08 -0.04 1.21 1.15 2dh7A16 ILE 113 HG23 -0.52 0.01 -0.17 -0.04 0.93 0.21 2dh7A16 ILE 113 HD13 -0.15 -0.00 -0.21 -0.04 0.88 0.48 2dh7A16 LYS 114 H -0.00 0.50 -0.24 -0.55 8.42 8.13 2dh7A16 LYS 114 HA -0.01 0.02 0.39 -0.75 4.32 3.97 2dh7A16 LYS 114 HB2 -0.00 0.08 0.20 -0.04 1.87 2.11 2dh7A16 LYS 114 HB3 -0.00 -0.02 0.00 -0.04 1.79 1.72 2dh7A16 LYS 114 HG2 -0.06 -0.08 0.01 -0.04 1.46 1.29 2dh7A16 LYS 114 HG3 -0.05 0.13 0.04 -0.04 1.46 1.55 2dh7A16 LYS 114 HD2 -0.02 -0.04 -0.06 -0.04 1.69 1.53 2dh7A16 LYS 114 HD3 -0.02 0.00 -0.02 -0.04 1.68 1.60 2dh7A16 LYS 114 HE2 -0.04 0.17 0.09 -0.04 2.99 3.17 2dh7A16 LYS 114 HE3 -0.02 0.00 -0.00 -0.04 2.99 2.93 2dh7A16 SER 115 H 0.05 0.49 -0.28 -0.55 8.46 8.18 2dh7A16 SER 115 HA 0.03 0.09 0.76 -0.75 4.49 4.62 2dh7A16 SER 115 HB2 0.02 -0.05 0.07 -0.04 3.95 3.94 2dh7A16 SER 115 HB3 0.03 0.08 0.10 -0.04 3.93 4.09 2dh7A16 ALA 116 H 0.15 0.24 -0.26 -0.55 8.40 7.99 2dh7A16 ALA 116 HA 0.01 0.12 0.69 -0.75 4.34 4.41 2dh7A16 ALA 116 HB3 0.18 -0.04 0.03 -0.04 1.41 1.53 2dh7A16 PHE 117 H 0.34 0.21 -0.26 -0.55 8.34 8.07 2dh7A16 PHE 117 HA 0.50 0.17 0.84 -0.75 4.62 5.37 2dh7A16 PHE 117 HB2 0.15 0.16 0.06 -0.04 3.15 3.48 2dh7A16 PHE 117 HB3 0.53 -0.06 0.03 -0.04 3.06 3.52 2dh7A16 PHE 117 HD2 0.24 0.02 -0.10 -0.04 7.28 7.40 2dh7A16 PHE 117 HE2 0.02 -0.04 -0.13 -0.04 7.38 7.19 2dh7A16 PHE 117 HZ -0.01 0.02 -0.14 -0.04 7.32 7.15 2dh7A16 ALA 118 H 0.12 0.05 -0.27 -0.55 8.40 7.77 2dh7A16 ALA 118 HA 0.15 0.19 0.50 -0.75 4.34 4.43 2dh7A16 ALA 118 HB3 0.02 -0.01 0.11 -0.04 1.41 1.50 2dh7A16 PRO 119 HA -0.16 0.01 0.24 -0.51 4.44 4.02 2dh7A16 PRO 119 HB2 -0.85 0.06 -0.18 -0.04 2.28 1.27 2dh7A16 PRO 119 HB3 -0.31 -0.01 0.03 -0.04 2.02 1.70 2dh7A16 PRO 119 HG2 -0.35 0.11 -0.09 -0.04 2.03 1.67 2dh7A16 PRO 119 HG3 -0.18 0.01 0.01 -0.04 2.03 1.83 2dh7A16 PRO 119 HD2 -0.23 -0.02 -0.69 -0.04 3.68 2.69 2dh7A16 PRO 119 HD3 -0.09 0.19 -0.02 -0.04 3.65 3.69 2dh7A16 PHE 120 H -0.16 0.23 -1.14 -0.55 8.34 6.72 2dh7A16 PHE 120 HA -0.05 0.07 0.69 -0.75 4.62 4.57 2dh7A16 PHE 120 HB2 0.09 0.16 0.10 -0.04 3.15 3.46 2dh7A16 PHE 120 HB3 -0.15 -0.03 0.07 -0.04 3.06 2.91 2dh7A16 PHE 120 HD2 -0.02 0.06 -0.02 -0.04 7.28 7.27 2dh7A16 PHE 120 HE2 -0.56 0.04 0.01 -0.04 7.38 6.83 2dh7A16 PHE 120 HZ -0.25 -0.00 -0.03 -0.04 7.32 7.00 2dh7A16 GLY 121 H 0.36 0.40 0.18 -0.55 8.43 8.83 2dh7A16 GLY 121 HA2 0.16 0.02 0.37 -0.51 4.01 4.05 2dh7A16 GLY 121 HA3 0.31 -0.08 0.39 -0.51 4.01 4.12 2dh7A16 LYS 122 H 0.15 0.06 0.16 -0.55 8.42 8.23 2dh7A16 LYS 122 HA 0.08 0.09 0.54 -0.75 4.32 4.27 2dh7A16 LYS 122 HB2 -0.06 0.03 0.13 -0.04 1.87 1.93 2dh7A16 LYS 122 HB3 -0.10 -0.11 0.19 -0.04 1.79 1.73 2dh7A16 LYS 122 HG2 -0.45 -0.05 -0.05 -0.04 1.46 0.86 2dh7A16 LYS 122 HG3 0.16 0.14 -0.39 -0.04 1.46 1.34 2dh7A16 LYS 122 HD2 -0.06 -0.02 0.03 -0.04 1.69 1.60 2dh7A16 LYS 122 HD3 -0.03 -0.01 -0.00 -0.04 1.68 1.60 2dh7A16 LYS 122 HE2 0.06 0.24 0.08 -0.04 2.99 3.32 2dh7A16 LYS 122 HE3 0.03 -0.06 0.14 -0.04 2.99 3.06 2dh7A16 ILE 123 H 0.04 0.16 0.26 -0.55 8.25 8.16 2dh7A16 ILE 123 HA -0.32 0.17 0.70 -0.75 4.18 3.98 2dh7A16 ILE 123 HB -0.05 0.00 0.13 -0.04 1.89 1.92 2dh7A16 ILE 123 HG12 -0.54 0.02 -0.08 -0.04 1.49 0.85 2dh7A16 ILE 123 HG13 -0.04 0.16 -0.04 -0.04 1.21 1.25 2dh7A16 ILE 123 HG23 -0.16 -0.06 -0.16 -0.04 0.93 0.50 2dh7A16 ILE 123 HD13 0.01 -0.04 -0.01 -0.04 0.88 0.81 2dh7A16 SER 124 H -0.18 0.36 0.20 -0.55 8.46 8.29 2dh7A16 SER 124 HA 0.01 0.22 0.87 -0.75 4.49 4.84 2dh7A16 SER 124 HB2 -0.09 -0.01 -0.02 -0.04 3.95 3.78 2dh7A16 SER 124 HB3 -0.59 0.01 -0.12 -0.04 3.93 3.18 2dh7A16 ASP 125 H -0.11 0.16 0.15 -0.55 8.40 8.05 2dh7A16 ASP 125 HA -0.03 0.14 0.62 -0.75 4.63 4.61 2dh7A16 ASP 125 HB2 0.01 0.13 -0.08 -0.04 2.71 2.72 2dh7A16 ASP 125 HB3 0.03 -0.09 0.01 -0.04 2.70 2.61 2dh7A16 ALA 126 H -0.04 0.27 0.12 -0.55 8.40 8.20 2dh7A16 ALA 126 HA -0.08 0.39 0.93 -0.75 4.34 4.82 2dh7A16 ALA 126 HB3 -0.14 0.00 -0.00 -0.04 1.41 1.22 2dh7A16 ARG 127 H -0.07 0.58 0.35 -0.55 8.46 8.77 2dh7A16 ARG 127 HA -0.07 0.08 0.72 -0.75 4.34 4.33 2dh7A16 ARG 127 HB2 -0.04 0.02 0.05 -0.04 1.90 1.89 2dh7A16 ARG 127 HB3 -0.02 0.06 -0.23 -0.04 1.80 1.58 2dh7A16 ARG 127 HG2 0.08 -0.00 -0.04 -0.04 1.67 1.67 2dh7A16 ARG 127 HG3 0.00 -0.09 -0.17 -0.04 1.67 1.37 2dh7A16 ARG 127 HD2 -0.00 0.01 -0.14 -0.04 3.22 3.05 2dh7A16 ARG 127 HD3 0.01 0.04 -0.08 -0.04 3.22 3.16 2dh7A16 VAL 128 H -0.09 0.16 0.10 -0.55 8.24 7.86 2dh7A16 VAL 128 HA -0.24 0.17 0.95 -0.75 4.13 4.26 2dh7A16 VAL 128 HB -0.13 -0.01 -0.18 -0.04 2.12 1.77 2dh7A16 VAL 128 HG13 -0.07 -0.02 0.07 -0.04 0.97 0.91 2dh7A16 VAL 128 HG23 -0.12 0.04 -0.25 -0.04 0.95 0.57 2dh7A16 VAL 129 H -0.40 0.24 0.24 -0.55 8.24 7.77 2dh7A16 VAL 129 HA -0.17 -0.00 0.40 -0.75 4.13 3.60 2dh7A16 VAL 129 HB -1.05 0.22 0.27 -0.04 2.12 1.52 2dh7A16 VAL 129 HG13 -0.13 0.00 -0.09 -0.04 0.97 0.71 2dh7A16 VAL 129 HG23 -0.40 -0.02 -0.01 -0.04 0.95 0.48 2dh7A16 LYS 130 H -0.08 0.15 0.27 -0.55 8.42 8.20 2dh7A16 LYS 130 HA -0.05 -0.06 0.84 -0.75 4.32 4.30 2dh7A16 LYS 130 HB2 -0.04 -0.01 0.06 -0.04 1.87 1.84 2dh7A16 LYS 130 HB3 -0.03 0.07 -0.23 -0.04 1.79 1.57 2dh7A16 LYS 130 HG2 -0.04 -0.12 -0.42 -0.04 1.46 0.84 2dh7A16 LYS 130 HG3 -0.07 0.07 -0.22 -0.04 1.46 1.20 2dh7A16 LYS 130 HD2 -0.03 -0.07 0.02 -0.04 1.69 1.56 2dh7A16 LYS 130 HD3 -0.02 0.30 0.00 -0.04 1.68 1.91 2dh7A16 LYS 130 HE2 -0.04 -0.08 0.03 -0.04 2.99 2.86 2dh7A16 LYS 130 HE3 -0.03 -0.07 0.08 -0.04 2.99 2.93 2dh7A16 ASP 131 H -0.01 0.50 0.03 -0.55 8.40 8.38 2dh7A16 ASP 131 HA 0.02 0.12 0.49 -0.75 4.63 4.51 2dh7A16 ASP 131 HB2 0.01 -0.15 0.24 -0.04 2.71 2.76 2dh7A16 ASP 131 HB3 0.01 -0.29 0.17 -0.04 2.70 2.55 2dh7A16 MET 132 H 0.01 0.10 0.22 -0.55 8.47 8.26 2dh7A16 MET 132 HA 0.00 0.25 0.72 -0.75 4.52 4.74 2dh7A16 MET 132 HB2 0.01 0.05 0.08 -0.04 2.15 2.25 2dh7A16 MET 132 HB3 0.01 -0.04 0.10 -0.04 2.03 2.06 2dh7A16 MET 132 HG2 0.01 -0.00 -0.01 -0.04 2.63 2.59 2dh7A16 MET 132 HG3 0.01 0.03 -0.04 -0.04 2.56 2.52 2dh7A16 MET 132 HE3 0.00 0.00 0.03 -0.04 2.10 2.10 2dh7A16 ALA 133 H 0.01 -0.11 0.09 -0.55 8.40 7.85 2dh7A16 ALA 133 HA 0.01 0.25 0.70 -0.75 4.34 4.54 2dh7A16 ALA 133 HB3 0.01 -0.00 0.09 -0.04 1.41 1.46 2dh7A16 THR 134 H 0.01 -0.06 0.06 -0.55 8.28 7.74 2dh7A16 THR 134 HA 0.00 0.21 0.55 -0.75 4.39 4.40 2dh7A16 THR 134 HB 0.01 0.08 0.02 -0.04 4.32 4.38 2dh7A16 THR 134 HG23 0.01 0.01 0.02 -0.04 1.22 1.22 2dh7A16 GLY 135 H 0.00 -0.17 -0.26 -0.55 8.43 7.46 2dh7A16 GLY 135 HA2 -0.01 0.35 0.19 -0.51 4.01 4.04 2dh7A16 GLY 135 HA3 -0.00 0.18 0.48 -0.51 4.01 4.16 2dh7A16 LYS 136 H -0.00 -0.09 -0.10 -0.55 8.42 7.68 2dh7A16 LYS 136 HA -0.01 0.29 0.89 -0.75 4.32 4.74 2dh7A16 LYS 136 HB2 0.00 -0.09 0.00 -0.04 1.87 1.74 2dh7A16 LYS 136 HB3 -0.00 0.08 0.02 -0.04 1.79 1.85 2dh7A16 LYS 136 HG2 -0.00 0.11 -0.07 -0.04 1.46 1.46 2dh7A16 LYS 136 HG3 0.00 0.01 -0.24 -0.04 1.46 1.19 2dh7A16 LYS 136 HD2 0.01 -0.02 -0.03 -0.04 1.69 1.60 2dh7A16 LYS 136 HD3 0.00 0.01 -0.01 -0.04 1.68 1.64 2dh7A16 LYS 136 HE2 0.01 -0.02 -0.02 -0.04 2.99 2.92 2dh7A16 LYS 136 HE3 0.00 0.05 -0.04 -0.04 2.99 2.96 2dh7A16 SER 137 H -0.02 0.28 0.18 -0.55 8.46 8.36 2dh7A16 SER 137 HA -0.06 0.04 0.36 -0.75 4.49 4.08 2dh7A16 SER 137 HB2 -0.04 0.09 0.10 -0.04 3.95 4.06 2dh7A16 SER 137 HB3 -0.02 -0.02 0.05 -0.04 3.93 3.90 2dh7A16 LYS 138 H -0.06 0.53 0.52 -0.55 8.42 8.86 2dh7A16 LYS 138 HA 0.04 0.00 0.41 -0.75 4.32 4.03 2dh7A16 LYS 138 HB2 0.03 0.04 0.06 -0.04 1.87 1.96 2dh7A16 LYS 138 HB3 0.22 -0.03 -0.02 -0.04 1.79 1.92 2dh7A16 LYS 138 HG2 0.03 -0.09 -0.29 -0.04 1.46 1.07 2dh7A16 LYS 138 HG3 -0.03 0.01 -0.81 -0.04 1.46 0.58 2dh7A16 LYS 138 HD2 0.06 0.09 -0.21 -0.04 1.69 1.60 2dh7A16 LYS 138 HD3 0.26 0.00 -0.12 -0.04 1.68 1.78 2dh7A16 LYS 138 HE2 0.11 0.03 -0.03 -0.04 2.99 3.06 2dh7A16 LYS 138 HE3 0.06 -0.13 -0.04 -0.04 2.99 2.84 2dh7A16 GLY 139 H -0.02 0.03 -0.13 -0.55 8.43 7.76 2dh7A16 GLY 139 HA2 0.01 0.12 0.21 -0.51 4.01 3.84 2dh7A16 GLY 139 HA3 0.08 0.21 0.91 -0.51 4.01 4.70 2dh7A16 TYR 140 H -0.11 0.09 0.20 -0.55 8.29 7.92 2dh7A16 TYR 140 HA -0.38 0.27 0.70 -0.75 4.56 4.40 2dh7A16 TYR 140 HB2 -0.63 0.03 0.06 -0.04 3.06 2.48 2dh7A16 TYR 140 HB3 -0.06 0.12 -0.22 -0.04 2.98 2.78 2dh7A16 TYR 140 HD2 -0.22 -0.02 -0.25 -0.04 7.15 6.62 2dh7A16 TYR 140 HE2 0.08 0.00 -0.11 -0.04 6.85 6.78 2dh7A16 GLY 141 H -0.77 0.69 0.39 -0.55 8.43 8.20 2dh7A16 GLY 141 HA2 -0.77 0.01 0.85 -0.51 4.01 3.59 2dh7A16 GLY 141 HA3 -0.47 0.06 0.50 -0.51 4.01 3.58 2dh7A16 PHE 142 H -0.23 0.50 0.39 -0.55 8.34 8.46 2dh7A16 PHE 142 HA -0.10 0.24 0.96 -0.75 4.62 4.96 2dh7A16 PHE 142 HB2 -0.07 -0.05 0.04 -0.04 3.15 3.03 2dh7A16 PHE 142 HB3 -0.00 -0.01 -0.02 -0.04 3.06 2.98 2dh7A16 PHE 142 HD2 0.02 -0.03 -0.08 -0.04 7.28 7.16 2dh7A16 PHE 142 HE2 0.22 0.00 -0.09 -0.04 7.38 7.48 2dh7A16 PHE 142 HZ 0.33 0.02 -0.09 -0.04 7.32 7.53 2dh7A16 VAL 143 H 0.12 0.48 0.24 -0.55 8.24 8.52 2dh7A16 VAL 143 HA -0.10 0.27 1.04 -0.75 4.13 4.59 2dh7A16 VAL 143 HB -0.16 0.04 0.11 -0.04 2.12 2.06 2dh7A16 VAL 143 HG13 -0.26 0.00 -0.13 -0.04 0.97 0.54 2dh7A16 VAL 143 HG23 -0.50 0.02 -0.11 -0.04 0.95 0.32 2dh7A16 SER 144 H -0.04 0.72 0.37 -0.55 8.46 8.96 2dh7A16 SER 144 HA 0.17 0.33 0.97 -0.75 4.49 5.21 2dh7A16 SER 144 HB2 0.03 -0.14 0.08 -0.04 3.95 3.88 2dh7A16 SER 144 HB3 0.06 0.07 -0.10 -0.04 3.93 3.92 2dh7A16 PHE 145 H 0.27 0.54 0.29 -0.55 8.34 8.89 2dh7A16 PHE 145 HA 0.06 0.23 0.96 -0.75 4.62 5.11 2dh7A16 PHE 145 HB2 0.19 -0.00 0.03 -0.04 3.15 3.33 2dh7A16 PHE 145 HB3 0.17 -0.07 -0.02 -0.04 3.06 3.10 2dh7A16 PHE 145 HD2 0.12 -0.04 -0.23 -0.04 7.28 7.09 2dh7A16 PHE 145 HE2 0.20 0.05 -0.13 -0.04 7.38 7.46 2dh7A16 PHE 145 HZ 0.46 0.04 -0.05 -0.04 7.32 7.74 2dh7A16 TYR 146 H 0.33 0.37 0.18 -0.55 8.29 8.62 2dh7A16 TYR 146 HA -0.62 0.04 0.41 -0.75 4.56 3.65 2dh7A16 TYR 146 HB2 0.03 -0.00 0.20 -0.04 3.06 3.25 2dh7A16 TYR 146 HB3 0.01 0.01 -0.01 -0.04 2.98 2.95 2dh7A16 TYR 146 HD2 -0.03 0.15 -0.02 -0.04 7.15 7.21 2dh7A16 TYR 146 HE2 0.02 0.06 -0.14 -0.04 6.85 6.75 2dh7A16 ASN 147 H 0.33 0.10 -0.03 -0.55 8.53 8.38 2dh7A16 ASN 147 HA 0.40 0.30 0.89 -0.75 4.76 5.60 2dh7A16 ASN 147 HB2 0.18 -0.06 0.01 -0.04 2.88 2.97 2dh7A16 ASN 147 HB3 0.19 -0.05 0.10 -0.04 2.79 2.99 2dh7A16 ASN 147 HD21 0.16 -0.05 -0.04 -0.04 7.03 7.06 2dh7A16 ASN 147 HD22 0.14 0.08 -0.09 -0.04 7.74 7.83 2dh7A16 LYS 148 H 0.35 0.24 0.14 -0.55 8.42 8.59 2dh7A16 LYS 148 HA -0.23 0.11 0.42 -0.75 4.32 3.87 2dh7A16 LYS 148 HB2 -0.93 0.10 0.16 -0.04 1.87 1.16 2dh7A16 LYS 148 HB3 -0.19 -0.06 0.17 -0.04 1.79 1.67 2dh7A16 LYS 148 HG2 -0.42 0.07 -0.01 -0.04 1.46 1.06 2dh7A16 LYS 148 HG3 -0.17 -0.08 -0.08 -0.04 1.46 1.09 2dh7A16 LYS 148 HD2 -1.13 -0.04 0.02 -0.04 1.69 0.50 2dh7A16 LYS 148 HD3 -2.10 0.05 0.04 -0.04 1.68 -0.37 2dh7A16 LYS 148 HE2 -1.40 -0.02 -0.01 -0.04 2.99 1.52 2dh7A16 LYS 148 HE3 -1.44 0.03 0.01 -0.04 2.99 1.55 2dh7A16 LEU 149 H 0.01 0.14 0.00 -0.55 8.37 7.98 2dh7A16 LEU 149 HA 0.00 0.07 0.33 -0.75 4.35 4.00 2dh7A16 LEU 149 HB2 0.02 0.02 0.11 -0.04 1.64 1.76 2dh7A16 LEU 149 HB3 0.04 -0.05 0.03 -0.04 1.64 1.62 2dh7A16 LEU 149 HG 0.02 0.08 -0.18 -0.04 1.64 1.51 2dh7A16 LEU 149 HD13 0.01 0.00 0.03 -0.04 0.93 0.94 2dh7A16 LEU 149 HD23 0.03 0.01 -0.01 -0.04 0.89 0.88 2dh7A16 ASP 150 H 0.06 -0.03 -0.56 -0.55 8.40 7.32 2dh7A16 ASP 150 HA -0.04 0.23 0.34 -0.75 4.63 4.40 2dh7A16 ASP 150 HB2 0.17 0.07 0.07 -0.04 2.71 2.98 2dh7A16 ASP 150 HB3 0.16 0.03 -0.09 -0.04 2.70 2.76 2dh7A16 ALA 151 H -0.10 0.39 -0.16 -0.55 8.40 7.99 2dh7A16 ALA 151 HA -1.14 0.06 0.43 -0.75 4.34 2.94 2dh7A16 ALA 151 HB3 0.05 -0.00 0.08 -0.04 1.41 1.50 2dh7A16 GLU 152 H 0.03 0.49 -0.01 -0.55 8.60 8.55 2dh7A16 GLU 152 HA -0.05 -0.03 0.28 -0.75 4.29 3.75 2dh7A16 GLU 152 HB2 0.04 0.06 0.07 -0.04 2.09 2.21 2dh7A16 GLU 152 HB3 0.03 0.04 -0.09 -0.04 1.99 1.92 2dh7A16 GLU 152 HG2 0.41 -0.04 -0.03 -0.04 2.34 2.64 2dh7A16 GLU 152 HG3 0.11 0.01 -0.04 -0.04 2.34 2.38 2dh7A16 ASN 153 H -0.13 0.49 -0.39 -0.55 8.53 7.95 2dh7A16 ASN 153 HA 0.03 -0.02 0.32 -0.75 4.76 4.33 2dh7A16 ASN 153 HB2 -0.12 0.30 0.11 -0.04 2.88 3.13 2dh7A16 ASN 153 HB3 0.15 -0.03 0.01 -0.04 2.79 2.88 2dh7A16 ASN 153 HD21 -0.02 0.34 0.15 -0.04 7.03 7.45 2dh7A16 ASN 153 HD22 0.03 -0.14 -0.02 -0.04 7.74 7.57 2dh7A16 ALA 154 H -0.59 0.48 -0.27 -0.55 8.40 7.47 2dh7A16 ALA 154 HA -1.67 -0.01 0.60 -0.75 4.34 2.50 2dh7A16 ALA 154 HB3 -0.65 0.05 0.09 -0.04 1.41 0.85 2dh7A16 ILE 155 H -0.37 0.45 0.02 -0.55 8.25 7.81 2dh7A16 ILE 155 HA -0.21 -0.06 0.24 -0.75 4.18 3.40 2dh7A16 ILE 155 HB -0.26 0.04 0.03 -0.04 1.89 1.65 2dh7A16 ILE 155 HG12 -0.56 -0.06 -0.09 -0.04 1.49 0.75 2dh7A16 ILE 155 HG13 -0.54 0.12 -0.11 -0.04 1.21 0.65 2dh7A16 ILE 155 HG23 -0.22 -0.01 -0.15 -0.04 0.93 0.50 2dh7A16 ILE 155 HD13 -1.97 -0.03 -0.18 -0.04 0.88 -1.35 2dh7A16 VAL 156 H -0.18 0.68 -0.49 -0.55 8.24 7.70 2dh7A16 VAL 156 HA -0.10 0.05 0.56 -0.75 4.13 3.88 2dh7A16 VAL 156 HB -0.11 0.07 0.02 -0.04 2.12 2.05 2dh7A16 VAL 156 HG13 -0.15 -0.02 -0.05 -0.04 0.97 0.71 2dh7A16 VAL 156 HG23 -0.04 -0.01 -0.10 -0.04 0.95 0.77 2dh7A16 HIS 157 H -0.11 0.37 -0.01 -0.55 8.41 8.12 2dh7A16 HIS 157 HA -0.04 0.04 0.53 -0.75 4.63 4.41 2dh7A16 HIS 157 HB2 -0.25 0.17 0.35 -0.04 3.26 3.50 2dh7A16 HIS 157 HB3 0.09 -0.06 0.01 -0.04 3.20 3.20 2dh7A16 HIS 157 HD2 0.06 -0.02 -0.00 -0.04 6.97 6.96 2dh7A16 HIS 157 HE1 0.04 -0.06 0.00 -0.04 7.75 7.69 2dh7A16 MET 158 H -0.31 0.16 0.21 -0.55 8.47 7.98 2dh7A16 MET 158 HA -0.08 -0.04 0.23 -0.75 4.52 3.87 2dh7A16 MET 158 HB2 -0.26 0.08 -0.22 -0.04 2.15 1.71 2dh7A16 MET 158 HB3 -0.12 -0.06 -0.23 -0.04 2.03 1.59 2dh7A16 MET 158 HG2 -0.63 0.01 0.07 -0.04 2.63 2.04 2dh7A16 MET 158 HG3 -1.16 -0.07 -0.06 -0.04 2.56 1.22 2dh7A16 MET 158 HE3 0.02 0.02 -0.08 -0.04 2.10 2.02 2dh7A16 GLY 159 H -0.12 0.29 -0.63 -0.55 8.43 7.42 2dh7A16 GLY 159 HA2 -0.06 -0.22 0.25 -0.51 4.01 3.47 2dh7A16 GLY 159 HA3 -0.07 0.16 0.28 -0.51 4.01 3.87 2dh7A16 GLY 160 H -0.10 0.38 0.28 -0.55 8.43 8.45 2dh7A16 GLY 160 HA2 -0.20 -0.06 0.57 -0.51 4.01 3.81 2dh7A16 GLY 160 HA3 -0.11 0.04 0.69 -0.51 4.01 4.11 2dh7A16 GLN 161 H -0.07 0.46 -0.87 -0.55 8.47 7.44 2dh7A16 GLN 161 HA 0.05 -0.07 0.28 -0.75 4.36 3.87 2dh7A16 GLN 161 HB2 0.04 0.21 -0.10 -0.04 2.15 2.27 2dh7A16 GLN 161 HB3 -0.02 0.03 0.04 -0.04 2.02 2.02 2dh7A16 GLN 161 HG2 0.07 -0.04 -0.20 -0.04 2.40 2.18 2dh7A16 GLN 161 HG3 0.08 -0.05 -0.52 -0.04 2.39 1.86 2dh7A16 GLN 161 HE21 0.08 -0.00 -0.10 -0.04 6.97 6.91 2dh7A16 GLN 161 HE22 0.10 -0.03 -0.04 -0.04 7.69 7.68 2dh7A16 TRP 162 H 0.29 0.10 0.07 -0.55 7.97 7.89 2dh7A16 TRP 162 HA 0.02 0.19 0.71 -0.75 4.62 4.78 2dh7A16 TRP 162 HB2 0.01 -0.05 0.16 -0.04 3.23 3.31 2dh7A16 TRP 162 HB3 0.01 0.03 -0.06 -0.04 3.23 3.17 2dh7A16 TRP 162 HD1 0.01 -0.04 -0.01 -0.04 7.22 7.14 2dh7A16 TRP 162 HE1 0.01 -0.03 -0.02 -0.04 10.20 10.12 2dh7A16 TRP 162 HE3 0.01 0.24 -0.19 -0.04 7.59 7.60 2dh7A16 TRP 162 HZ2 0.01 -0.03 0.01 -0.04 7.44 7.39 2dh7A16 TRP 162 HZ3 0.01 0.02 0.10 -0.04 7.13 7.22 2dh7A16 TRP 162 HH2 0.01 -0.05 0.03 -0.04 7.19 7.14 2dh7A16 LEU 163 H 0.05 0.31 -0.08 -0.55 8.37 8.10 2dh7A16 LEU 163 HA 0.09 0.13 0.57 -0.75 4.35 4.39 2dh7A16 LEU 163 HB2 0.06 0.06 -0.06 -0.04 1.64 1.66 2dh7A16 LEU 163 HB3 0.07 -0.11 0.10 -0.04 1.64 1.65 2dh7A16 LEU 163 HG 0.07 0.05 -0.06 -0.04 1.64 1.67 2dh7A16 LEU 163 HD13 0.19 -0.01 -0.14 -0.04 0.93 0.93 2dh7A16 LEU 163 HD23 0.07 -0.03 -0.31 -0.04 0.89 0.58 2dh7A16 GLY 164 H 0.07 0.21 0.02 -0.55 8.43 8.19 2dh7A16 GLY 164 HA2 0.09 0.19 0.90 -0.51 4.01 4.68 2dh7A16 GLY 164 HA3 0.06 -0.09 0.22 -0.51 4.01 3.70 2dh7A16 GLY 165 H 0.12 0.18 0.02 -0.55 8.43 8.19 2dh7A16 GLY 165 HA2 0.14 0.02 0.35 -0.51 4.01 4.02 2dh7A16 GLY 165 HA3 0.11 -0.07 0.40 -0.51 4.01 3.94 2dh7A16 ARG 166 H 0.11 0.04 0.42 -0.55 8.46 8.47 2dh7A16 ARG 166 HA 0.32 0.07 0.61 -0.75 4.34 4.58 2dh7A16 ARG 166 HB2 0.00 -0.01 0.17 -0.04 1.90 2.02 2dh7A16 ARG 166 HB3 -0.06 0.01 0.17 -0.04 1.80 1.87 2dh7A16 ARG 166 HG2 0.05 0.01 0.05 -0.04 1.67 1.74 2dh7A16 ARG 166 HG3 0.15 0.01 0.02 -0.04 1.67 1.81 2dh7A16 ARG 166 HD2 0.08 -0.11 0.15 -0.04 3.22 3.30 2dh7A16 ARG 166 HD3 0.04 0.00 0.08 -0.04 3.22 3.30 2dh7A16 GLN 167 H -0.63 -0.02 0.17 -0.55 8.47 7.45 2dh7A16 GLN 167 HA -0.79 0.16 0.52 -0.75 4.36 3.49 2dh7A16 GLN 167 HB2 -0.59 -0.14 0.14 -0.04 2.15 1.51 2dh7A16 GLN 167 HB3 -0.62 0.14 0.30 -0.04 2.02 1.80 2dh7A16 GLN 167 HG2 -3.16 0.11 0.03 -0.04 2.40 -0.66 2dh7A16 GLN 167 HG3 -2.82 -0.16 0.09 -0.04 2.39 -0.53 2dh7A16 GLN 167 HE21 -0.56 0.14 -0.01 -0.04 6.97 6.49 2dh7A16 GLN 167 HE22 -0.00 -0.10 0.02 -0.04 7.69 7.57 2dh7A16 ILE 168 H -0.30 0.41 0.19 -0.55 8.25 8.00 2dh7A16 ILE 168 HA -0.10 0.43 0.89 -0.75 4.18 4.65 2dh7A16 ILE 168 HB 0.00 -0.04 0.02 -0.04 1.89 1.83 2dh7A16 ILE 168 HG12 -0.08 0.18 -0.06 -0.04 1.49 1.48 2dh7A16 ILE 168 HG13 -0.08 0.06 -0.19 -0.04 1.21 0.96 2dh7A16 ILE 168 HG23 -0.02 -0.01 -0.12 -0.04 0.93 0.74 2dh7A16 ILE 168 HD13 0.03 -0.05 -0.15 -0.04 0.88 0.66 2dh7A16 ARG 169 H -0.03 0.51 0.15 -0.55 8.46 8.54 2dh7A16 ARG 169 HA -0.03 0.13 0.92 -0.75 4.34 4.61 2dh7A16 ARG 169 HB2 -0.01 0.06 -0.21 -0.04 1.90 1.70 2dh7A16 ARG 169 HB3 0.07 -0.19 -0.09 -0.04 1.80 1.55 2dh7A16 ARG 169 HG2 0.08 0.08 -0.05 -0.04 1.67 1.74 2dh7A16 ARG 169 HG3 0.01 0.06 0.11 -0.04 1.67 1.80 2dh7A16 ARG 169 HD2 0.02 0.04 -0.03 -0.04 3.22 3.22 2dh7A16 ARG 169 HD3 0.04 -0.02 -0.07 -0.04 3.22 3.13 2dh7A16 THR 170 H 0.00 0.26 0.22 -0.55 8.28 8.21 2dh7A16 THR 170 HA 0.05 0.35 1.00 -0.75 4.39 5.04 2dh7A16 THR 170 HB -0.15 -0.06 -0.01 -0.04 4.32 4.07 2dh7A16 THR 170 HG23 0.02 0.04 -0.24 -0.04 1.22 1.00 2dh7A16 ASN 171 H 0.02 0.53 0.33 -0.55 8.53 8.86 2dh7A16 ASN 171 HA -0.08 0.10 0.52 -0.75 4.76 4.55 2dh7A16 ASN 171 HB2 0.11 -0.06 -0.25 -0.04 2.88 2.64 2dh7A16 ASN 171 HB3 0.02 0.04 -0.09 -0.04 2.79 2.72 2dh7A16 ASN 171 HD21 0.03 -0.12 -0.24 -0.04 7.03 6.66 2dh7A16 ASN 171 HD22 0.00 -0.01 -0.03 -0.04 7.74 7.67 2dh7A16 TRP 172 H 0.21 0.22 0.12 -0.55 7.97 7.97 2dh7A16 TRP 172 HA 0.14 0.11 0.82 -0.75 4.62 4.94 2dh7A16 TRP 172 HB2 0.05 0.08 0.21 -0.04 3.23 3.52 2dh7A16 TRP 172 HB3 0.09 0.01 0.09 -0.04 3.23 3.37 2dh7A16 TRP 172 HD1 0.01 0.04 0.05 -0.04 7.22 7.27 2dh7A16 TRP 172 HE1 -0.03 0.03 -0.04 -0.04 10.20 10.11 2dh7A16 TRP 172 HE3 0.12 0.05 0.00 -0.04 7.59 7.73 2dh7A16 TRP 172 HZ2 -0.11 -0.01 -0.05 -0.04 7.44 7.22 2dh7A16 TRP 172 HZ3 -0.03 -0.05 -0.08 -0.04 7.13 6.94 2dh7A16 TRP 172 HH2 -0.23 -0.07 -0.00 -0.04 7.19 6.84 2dh7A16 ALA 173 H 0.33 0.25 0.28 -0.55 8.40 8.71 2dh7A16 ALA 173 HA 0.20 0.06 0.26 -0.75 4.34 4.11 2dh7A16 ALA 173 HB3 0.34 -0.02 -0.06 -0.04 1.41 1.62 2dh7A16 THR 174 H 0.38 0.05 -0.32 -0.55 8.28 7.84 2dh7A16 THR 174 HA 0.20 -0.06 0.33 -0.75 4.39 4.11 2dh7A16 THR 174 HB 0.23 0.02 -0.04 -0.04 4.32 4.48 2dh7A16 THR 174 HG23 0.11 -0.02 -0.23 -0.04 1.22 1.04 2dh7A16 ARG 175 H 0.09 0.03 0.19 -0.55 8.46 8.22 2dh7A16 ARG 175 HA 0.05 0.08 0.39 -0.75 4.34 4.11 2dh7A16 ARG 175 HB2 0.04 -0.02 0.19 -0.04 1.90 2.06 2dh7A16 ARG 175 HB3 0.04 -0.06 0.15 -0.04 1.80 1.88 2dh7A16 ARG 175 HG2 0.02 0.04 -0.06 -0.04 1.67 1.62 2dh7A16 ARG 175 HG3 0.02 -0.01 0.06 -0.04 1.67 1.70 2dh7A16 ARG 175 HD2 0.02 0.01 -0.01 -0.04 3.22 3.19 2dh7A16 ARG 175 HD3 0.01 -0.01 -0.01 -0.04 3.22 3.16 2dh7A16 LYS 176 H 0.04 0.08 -0.09 -0.55 8.42 7.90 2dh7A16 LYS 176 HA 0.01 0.22 0.70 -0.75 4.32 4.51 2dh7A16 LYS 176 HB2 0.01 -0.06 -0.24 -0.04 1.87 1.54 2dh7A16 LYS 176 HB3 0.01 -0.04 -0.04 -0.04 1.79 1.68 2dh7A16 LYS 176 HG2 -0.00 0.05 0.13 -0.04 1.46 1.59 2dh7A16 LYS 176 HG3 0.00 -0.08 -0.01 -0.04 1.46 1.33 2dh7A16 LYS 176 HD2 -0.01 -0.09 -0.11 -0.04 1.69 1.45 2dh7A16 LYS 176 HD3 -0.02 0.23 -0.06 -0.04 1.68 1.80 2dh7A16 LYS 176 HE2 -0.02 0.02 -0.02 -0.04 2.99 2.93 2dh7A16 LYS 176 HE3 -0.01 -0.04 0.01 -0.04 2.99 2.91 2dh7A16 PRO 177 HA -0.01 0.05 0.44 -0.51 4.44 4.41 2dh7A16 PRO 177 HB2 -0.09 0.12 -0.03 -0.04 2.28 2.23 2dh7A16 PRO 177 HB3 -0.17 -0.04 0.09 -0.04 2.02 1.86 2dh7A16 PRO 177 HG2 -0.06 0.03 0.04 -0.04 2.03 1.99 2dh7A16 PRO 177 HG3 -0.12 0.01 0.06 -0.04 2.03 1.94 2dh7A16 PRO 177 HD2 -0.02 0.09 0.21 -0.04 3.68 3.91 2dh7A16 PRO 177 HD3 -0.04 0.19 0.10 -0.04 3.65 3.86 2dh7A16 PRO 178 HA -0.00 0.04 0.45 -0.51 4.44 4.42 2dh7A16 PRO 178 HB2 0.01 0.03 -0.05 -0.04 2.28 2.23 2dh7A16 PRO 178 HB3 0.01 0.02 0.11 -0.04 2.02 2.11 2dh7A16 PRO 178 HG2 0.03 0.01 0.10 -0.04 2.03 2.12 2dh7A16 PRO 178 HG3 0.04 0.03 0.09 -0.04 2.03 2.15 2dh7A16 PRO 178 HD2 0.01 0.04 0.23 -0.04 3.68 3.92 2dh7A16 PRO 178 HD3 0.04 0.16 0.22 -0.04 3.65 4.02 2dh7A16 ALA 179 H -0.01 0.14 0.18 -0.55 8.40 8.17 2dh7A16 ALA 179 HA -0.02 0.21 0.92 -0.75 4.34 4.70 2dh7A16 ALA 179 HB3 -0.01 0.01 -0.01 -0.04 1.41 1.35 2dh7A16 PRO 180 HA -0.00 -0.00 0.45 -0.51 4.44 4.37 2dh7A16 PRO 180 HB2 -0.00 0.18 -0.09 -0.04 2.28 2.32 2dh7A16 PRO 180 HB3 -0.00 -0.02 0.07 -0.04 2.02 2.02 2dh7A16 PRO 180 HG2 -0.01 0.04 0.08 -0.04 2.03 2.10 2dh7A16 PRO 180 HG3 -0.01 0.00 0.06 -0.04 2.03 2.04 2dh7A16 PRO 180 HD2 -0.01 0.08 0.22 -0.04 3.68 3.92 2dh7A16 PRO 180 HD3 -0.01 0.15 0.17 -0.04 3.65 3.91 2dh7A16 SER 181 H -0.00 0.08 0.19 -0.55 8.46 8.18 2dh7A16 SER 181 HA -0.00 0.06 0.68 -0.75 4.49 4.47 2dh7A16 SER 181 HB2 -0.00 -0.02 0.03 -0.04 3.95 3.92 2dh7A16 SER 181 HB3 -0.00 0.02 0.10 -0.04 3.93 4.00 2dh7A16 GLY 182 H -0.00 0.04 0.15 -0.55 8.43 8.08 2dh7A16 GLY 182 HA2 -0.00 -0.05 0.35 -0.51 4.01 3.79 2dh7A16 GLY 182 HA3 -0.00 0.09 0.43 -0.51 4.01 4.02 2dh7A16 PRO 183 HA -0.00 0.05 0.37 -0.51 4.44 4.34 2dh7A16 PRO 183 HB2 -0.00 0.01 -0.08 -0.04 2.28 2.16 2dh7A16 PRO 183 HB3 -0.00 0.01 0.08 -0.04 2.02 2.06 2dh7A16 PRO 183 HG2 -0.00 0.07 -0.09 -0.04 2.03 1.97 2dh7A16 PRO 183 HG3 -0.00 0.02 0.02 -0.04 2.03 2.02 2dh7A16 PRO 183 HD2 -0.00 0.12 0.18 -0.04 3.68 3.94 2dh7A16 PRO 183 HD3 -0.00 0.08 0.15 -0.04 3.65 3.83 2dh7A16 SER 184 H -0.00 -0.02 0.11 -0.55 8.46 8.00 2dh7A16 SER 184 HA -0.00 0.30 0.89 -0.75 4.49 4.92 2dh7A16 SER 184 HB2 -0.00 0.05 -0.02 -0.04 3.95 3.94 2dh7A16 SER 184 HB3 -0.00 -0.08 0.09 -0.04 3.93 3.90 2dh7A16 SER 185 H -0.00 0.01 0.12 -0.55 8.46 8.04 2dh7A16 SER 185 HA -0.00 0.08 0.50 -0.75 4.49 4.32 2dh7A16 SER 185 HB2 -0.00 0.04 0.06 -0.04 3.95 4.00 2dh7A16 SER 185 HB3 -0.00 0.01 0.12 -0.04 3.93 4.02 2dh7A16 GLY 186 H -0.00 0.28 0.18 -0.55 8.43 8.34 2dh7A16 GLY 186 HA2 -0.00 0.02 0.17 -0.51 4.01 3.70 2dh7A16 GLY 186 HA3 -0.00 0.18 0.54 -0.51 4.01 4.21