============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. HIS 15 0.900 20.423 27.507 66.774 -99.200 -91.000 HIS 16 0.900 16.826 21.912 64.403 -99.200 -91.000 HIS 20 0.900 23.825 17.257 60.425 -99.200 -91.000 TRP 51 1.040 50.355 25.190 65.587 -99.200 -91.000 TRP6 51 1.020 51.973 26.907 65.594 -99.200 -91.000 HIS 64 0.900 28.597 27.111 60.575 -99.200 -91.000 PHE 90 1.000 52.399 23.814 62.846 -99.200 -91.000 HIS 91 0.900 56.309 21.093 56.794 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2hd3A1 LYS 2 HA -0.04 -0.11 0.24 -0.75 4.32 3.65 2hd3A1 LYS 2 HB2 -0.06 0.17 -0.07 -0.04 1.87 1.88 2hd3A1 LYS 2 HB3 -0.04 -0.07 0.04 -0.04 1.79 1.68 2hd3A1 LYS 2 HG2 -0.03 0.01 -0.06 -0.04 1.46 1.33 2hd3A1 LYS 2 HG3 -0.05 -0.05 -0.16 -0.04 1.46 1.16 2hd3A1 LYS 2 HD2 -0.04 0.07 -0.11 -0.04 1.69 1.56 2hd3A1 LYS 2 HD3 -0.03 -0.03 -0.05 -0.04 1.68 1.53 2hd3A1 LYS 2 HE2 -0.03 -0.09 -0.13 -0.04 2.99 2.70 2hd3A1 LYS 2 HE3 -0.03 -0.01 -0.20 -0.04 2.99 2.71 2hd3A1 LEU 3 H -0.09 0.09 0.14 -0.55 8.37 7.97 2hd3A1 LEU 3 HA -0.10 0.18 0.78 -0.75 4.35 4.45 2hd3A1 LEU 3 HB2 -0.09 -0.11 0.03 -0.04 1.64 1.43 2hd3A1 LEU 3 HB3 -0.20 0.17 -0.04 -0.04 1.64 1.54 2hd3A1 LEU 3 HG -0.50 0.09 -0.14 -0.04 1.64 1.05 2hd3A1 LEU 3 HD13 -0.02 0.05 -0.05 -0.04 0.93 0.87 2hd3A1 LEU 3 HD23 -0.19 -0.02 -0.24 -0.04 0.89 0.39 2hd3A1 ALA 4 H -0.21 0.34 0.32 -0.55 8.40 8.31 2hd3A1 ALA 4 HA -0.27 0.43 0.20 -0.75 4.34 3.95 2hd3A1 ALA 4 HB3 -0.11 -0.04 -0.23 -0.04 1.41 0.98 2hd3A1 VAL 5 H -0.19 0.28 0.27 -0.55 8.24 8.05 2hd3A1 VAL 5 HA -0.16 0.25 0.96 -0.75 4.13 4.43 2hd3A1 VAL 5 HB -0.12 -0.06 0.09 -0.04 2.12 1.99 2hd3A1 VAL 5 HG13 0.10 0.02 -0.19 -0.04 0.97 0.86 2hd3A1 VAL 5 HG23 -0.63 0.04 -0.11 -0.04 0.95 0.21 2hd3A1 VAL 6 H 0.05 0.65 0.12 -0.55 8.24 8.51 2hd3A1 VAL 6 HA 0.00 0.10 0.56 -0.75 4.13 4.04 2hd3A1 VAL 6 HB 0.06 -0.09 0.26 -0.04 2.12 2.31 2hd3A1 VAL 6 HG13 0.03 -0.04 -0.16 -0.04 0.97 0.76 2hd3A1 VAL 6 HG23 0.04 0.07 -0.09 -0.04 0.95 0.94 2hd3A1 THR 7 H -0.00 0.32 0.30 -0.55 8.28 8.35 2hd3A1 THR 7 HA 0.03 0.14 0.74 -0.75 4.39 4.54 2hd3A1 THR 7 HB 0.01 -0.02 0.17 -0.04 4.32 4.43 2hd3A1 THR 7 HG23 -0.01 0.06 -0.03 -0.04 1.22 1.19 2hd3A1 GLY 8 H 0.02 0.11 -0.19 -0.55 8.43 7.82 2hd3A1 GLY 8 HA2 0.02 0.04 0.28 -0.51 4.01 3.83 2hd3A1 GLY 8 HA3 0.01 0.13 0.58 -0.51 4.01 4.22 2hd3A1 GLN 9 H 0.01 0.26 0.18 -0.55 8.47 8.38 2hd3A1 GLN 9 HA 0.01 0.09 0.80 -0.75 4.36 4.51 2hd3A1 GLN 9 HB2 0.02 0.02 -0.25 -0.04 2.15 1.91 2hd3A1 GLN 9 HB3 0.02 -0.06 -0.02 -0.04 2.02 1.92 2hd3A1 GLN 9 HG2 0.02 0.02 -0.16 -0.04 2.40 2.23 2hd3A1 GLN 9 HG3 0.02 0.19 0.14 -0.04 2.39 2.69 2hd3A1 GLN 9 HE21 0.02 -0.02 -0.02 -0.04 6.97 6.90 2hd3A1 GLN 9 HE22 0.02 0.03 -0.00 -0.04 7.69 7.70 2hd3A1 ILE 10 H 0.01 0.77 0.32 -0.55 8.25 8.80 2hd3A1 ILE 10 HA 0.01 0.15 0.97 -0.75 4.18 4.55 2hd3A1 ILE 10 HB 0.00 0.01 -0.02 -0.04 1.89 1.84 2hd3A1 ILE 10 HG12 0.00 0.01 -0.11 -0.04 1.49 1.35 2hd3A1 ILE 10 HG13 0.00 0.05 -0.11 -0.04 1.21 1.11 2hd3A1 ILE 10 HG23 0.01 -0.02 -0.22 -0.04 0.93 0.66 2hd3A1 ILE 10 HD13 0.00 -0.05 -0.32 -0.04 0.88 0.46 2hd3A1 VAL 11 H 0.01 0.20 0.16 -0.55 8.24 8.05 2hd3A1 VAL 11 HA 0.02 0.21 0.96 -0.75 4.13 4.56 2hd3A1 VAL 11 HB 0.01 -0.02 0.11 -0.04 2.12 2.19 2hd3A1 VAL 11 HG13 0.02 -0.01 -0.16 -0.04 0.97 0.78 2hd3A1 VAL 11 HG23 0.01 0.02 -0.14 -0.04 0.95 0.80 2hd3A1 CYS 12 H 0.02 0.28 0.00 -0.55 8.50 8.25 2hd3A1 CYS 12 HA 0.02 0.14 0.88 -0.75 4.58 4.86 2hd3A1 CYS 12 HB2 0.02 0.05 0.04 -0.04 2.97 3.03 2hd3A1 CYS 12 HB3 0.02 0.05 -0.18 -0.04 2.97 2.81 2hd3A1 THR 13 H 0.02 0.15 -0.01 -0.55 8.28 7.89 2hd3A1 THR 13 HA 0.03 0.11 0.37 -0.75 4.39 4.15 2hd3A1 THR 13 HB 0.02 -0.04 0.08 -0.04 4.32 4.33 2hd3A1 THR 13 HG23 0.03 0.01 -0.06 -0.04 1.22 1.15 2hd3A1 VAL 14 H 0.02 0.07 -0.09 -0.55 8.24 7.69 2hd3A1 VAL 14 HA 0.04 0.18 0.80 -0.75 4.13 4.40 2hd3A1 VAL 14 HB 0.02 -0.04 0.18 -0.04 2.12 2.24 2hd3A1 VAL 14 HG13 0.02 0.01 -0.07 -0.04 0.97 0.88 2hd3A1 VAL 14 HG23 0.02 -0.01 -0.03 -0.04 0.95 0.90 2hd3A1 ARG 15 H 0.06 0.30 -0.02 -0.55 8.46 8.25 2hd3A1 ARG 15 HA 0.04 0.14 0.75 -0.75 4.34 4.51 2hd3A1 ARG 15 HB2 0.05 -0.12 0.10 -0.04 1.90 1.88 2hd3A1 ARG 15 HB3 0.03 0.04 -0.20 -0.04 1.80 1.64 2hd3A1 ARG 15 HG2 0.04 0.09 -0.12 -0.04 1.67 1.64 2hd3A1 ARG 15 HG3 0.06 -0.03 -0.44 -0.04 1.67 1.22 2hd3A1 ARG 15 HD2 -0.02 0.16 -0.12 -0.04 3.22 3.21 2hd3A1 ARG 15 HD3 0.01 -0.08 -0.08 -0.04 3.22 3.03 2hd3A1 HIS 16 H 0.13 0.16 0.11 -0.55 8.41 8.28 2hd3A1 HIS 16 HA -0.00 0.09 0.66 -0.75 4.63 4.63 2hd3A1 HIS 16 HB2 -0.01 0.05 0.11 -0.04 3.26 3.37 2hd3A1 HIS 16 HB3 -0.01 0.02 0.16 -0.04 3.20 3.33 2hd3A1 HIS 16 HD2 -0.04 -0.13 0.14 -0.04 6.97 6.90 2hd3A1 HIS 16 HE1 -0.02 0.05 0.01 -0.04 7.75 7.75 2hd3A1 HIS 17 H 0.35 0.16 0.19 -0.55 8.41 8.56 2hd3A1 HIS 17 HA -0.01 0.15 0.32 -0.75 4.63 4.33 2hd3A1 HIS 17 HB2 0.11 -0.06 0.15 -0.04 3.26 3.42 2hd3A1 HIS 17 HB3 0.01 0.03 0.01 -0.04 3.20 3.21 2hd3A1 HIS 17 HD2 0.05 0.08 0.05 -0.04 6.97 7.10 2hd3A1 HIS 17 HE1 0.02 -0.01 0.03 -0.04 7.75 7.75 2hd3A1 GLY 18 H -0.32 0.05 -0.16 -0.55 8.43 7.46 2hd3A1 GLY 18 HA2 -0.08 0.03 0.34 -0.51 4.01 3.80 2hd3A1 GLY 18 HA3 -0.33 0.10 0.33 -0.51 4.01 3.60 2hd3A1 LEU 19 H -0.13 0.38 -0.44 -0.55 8.37 7.63 2hd3A1 LEU 19 HA -0.04 -0.03 0.29 -0.75 4.35 3.81 2hd3A1 LEU 19 HB2 -0.02 0.34 0.09 -0.04 1.64 2.01 2hd3A1 LEU 19 HB3 -0.02 0.03 0.02 -0.04 1.64 1.62 2hd3A1 LEU 19 HG -0.06 -0.07 0.04 -0.04 1.64 1.51 2hd3A1 LEU 19 HD13 0.01 -0.06 0.04 -0.04 0.93 0.88 2hd3A1 LEU 19 HD23 -0.12 0.00 -0.03 -0.04 0.89 0.70 2hd3A1 ALA 20 H -0.06 0.34 -0.77 -0.55 8.40 7.37 2hd3A1 ALA 20 HA -0.22 0.02 0.29 -0.75 4.34 3.68 2hd3A1 ALA 20 HB3 0.01 0.00 0.06 -0.04 1.41 1.44 2hd3A1 HIS 21 H 0.04 0.07 0.20 -0.55 8.41 8.17 2hd3A1 HIS 21 HA 0.02 0.23 0.83 -0.75 4.63 4.96 2hd3A1 HIS 21 HB2 0.00 -0.02 0.07 -0.04 3.26 3.28 2hd3A1 HIS 21 HB3 0.01 -0.01 0.16 -0.04 3.20 3.31 2hd3A1 HIS 21 HD2 -0.01 -0.01 -0.04 -0.04 6.97 6.87 2hd3A1 HIS 21 HE1 -0.04 -0.03 -0.04 -0.04 7.75 7.60 2hd3A1 ASP 22 H 0.07 0.22 0.06 -0.55 8.40 8.20 2hd3A1 ASP 22 HA 0.07 0.03 0.52 -0.75 4.63 4.49 2hd3A1 ASP 22 HB2 0.13 0.03 0.02 -0.04 2.71 2.85 2hd3A1 ASP 22 HB3 0.09 0.19 -0.07 -0.04 2.70 2.87 2hd3A1 LYS 23 H 0.05 0.18 0.27 -0.55 8.42 8.36 2hd3A1 LYS 23 HA 0.03 0.10 0.56 -0.75 4.32 4.27 2hd3A1 LYS 23 HB2 0.03 -0.04 0.05 -0.04 1.87 1.87 2hd3A1 LYS 23 HB3 0.03 0.00 0.07 -0.04 1.79 1.85 2hd3A1 LYS 23 HG2 0.04 0.01 0.12 -0.04 1.46 1.59 2hd3A1 LYS 23 HG3 0.03 -0.02 0.02 -0.04 1.46 1.45 2hd3A1 LYS 23 HD2 0.03 -0.03 0.02 -0.04 1.69 1.67 2hd3A1 LYS 23 HD3 0.04 0.09 -0.05 -0.04 1.68 1.72 2hd3A1 LYS 23 HE2 0.03 0.04 0.02 -0.04 2.99 3.03 2hd3A1 LYS 23 HE3 0.02 -0.04 -0.00 -0.04 2.99 2.94 2hd3A1 LEU 24 H 0.02 0.26 0.26 -0.55 8.37 8.36 2hd3A1 LEU 24 HA 0.00 0.23 0.96 -0.75 4.35 4.79 2hd3A1 LEU 24 HB2 0.01 0.12 0.19 -0.04 1.64 1.92 2hd3A1 LEU 24 HB3 -0.00 -0.03 -0.02 -0.04 1.64 1.55 2hd3A1 LEU 24 HG 0.01 0.09 -0.11 -0.04 1.64 1.58 2hd3A1 LEU 24 HD13 0.00 -0.03 -0.10 -0.04 0.93 0.76 2hd3A1 LEU 24 HD23 -0.02 0.02 -0.11 -0.04 0.89 0.74 2hd3A1 LEU 25 H 0.00 0.63 0.19 -0.55 8.37 8.64 2hd3A1 LEU 25 HA 0.01 0.16 1.02 -0.75 4.35 4.78 2hd3A1 LEU 25 HB2 0.01 0.03 0.10 -0.04 1.64 1.74 2hd3A1 LEU 25 HB3 0.02 0.03 -0.05 -0.04 1.64 1.60 2hd3A1 LEU 25 HG 0.01 0.04 -0.13 -0.04 1.64 1.52 2hd3A1 LEU 25 HD13 0.00 -0.03 -0.12 -0.04 0.93 0.74 2hd3A1 LEU 25 HD23 0.02 -0.01 -0.14 -0.04 0.89 0.72 2hd3A1 VAL 27 HA -0.03 0.04 0.39 -0.75 4.13 3.77 2hd3A1 VAL 27 HB -0.06 -0.03 -0.19 -0.04 2.12 1.80 2hd3A1 VAL 27 HG13 -0.02 -0.02 -0.51 -0.04 0.97 0.38 2hd3A1 VAL 27 HG23 -0.03 0.00 -0.17 -0.04 0.95 0.71 2hd3A1 GLU 28 H -0.08 0.28 0.26 -0.55 8.60 8.52 2hd3A1 GLU 28 HA -0.06 0.32 0.96 -0.75 4.29 4.76 2hd3A1 GLU 28 HB2 -0.04 -0.00 -0.03 -0.04 2.09 1.97 2hd3A1 GLU 28 HB3 -0.08 -0.03 0.15 -0.04 1.99 2.00 2hd3A1 GLU 28 HG2 -0.07 -0.09 0.01 -0.04 2.34 2.15 2hd3A1 GLU 28 HG3 -0.05 0.15 -0.16 -0.04 2.34 2.24 2hd3A1 ILE 30 HA -0.16 -0.14 0.20 -0.75 4.18 3.32 2hd3A1 ILE 30 HB -0.36 -0.08 -0.30 -0.04 1.89 1.11 2hd3A1 ILE 30 HG12 -0.54 -0.06 -0.07 -0.04 1.49 0.78 2hd3A1 ILE 30 HG13 -0.53 -0.04 -0.46 -0.04 1.21 0.15 2hd3A1 ILE 30 HG23 -0.27 0.04 -0.26 -0.04 0.93 0.40 2hd3A1 ILE 30 HD13 -1.63 -0.01 -0.16 -0.04 0.88 -0.97 2hd3A1 ASP 31 H -0.14 0.35 0.08 -0.55 8.40 8.14 2hd3A1 ASP 31 HA -0.09 0.22 0.78 -0.75 4.63 4.78 2hd3A1 ASP 31 HB2 -0.03 0.03 0.14 -0.04 2.71 2.80 2hd3A1 ASP 31 HB3 -0.05 0.07 0.06 -0.04 2.70 2.74 2hd3A1 PRO 32 HA 0.07 0.12 0.37 -0.51 4.44 4.49 2hd3A1 PRO 32 HB2 0.07 0.04 0.16 -0.04 2.28 2.52 2hd3A1 PRO 32 HB3 0.04 0.03 0.13 -0.04 2.02 2.18 2hd3A1 PRO 32 HG2 0.03 0.03 -0.02 -0.04 2.03 2.03 2hd3A1 PRO 32 HG3 0.01 0.04 0.08 -0.04 2.03 2.12 2hd3A1 PRO 32 HD2 -0.02 0.08 0.21 -0.04 3.68 3.91 2hd3A1 PRO 32 HD3 -0.03 0.17 0.20 -0.04 3.65 3.95 2hd3A1 GLN 33 H 0.01 0.00 -1.16 -0.55 8.47 6.78 2hd3A1 GLN 33 HA 0.16 0.24 0.82 -0.75 4.36 4.83 2hd3A1 GLN 33 HB2 0.04 -0.06 -0.04 -0.04 2.15 2.05 2hd3A1 GLN 33 HB3 0.07 0.02 0.08 -0.04 2.02 2.14 2hd3A1 GLN 33 HG2 0.06 0.03 -0.01 -0.04 2.40 2.44 2hd3A1 GLN 33 HG3 0.06 0.04 -0.37 -0.04 2.39 2.09 2hd3A1 GLN 33 HE21 0.02 -0.01 -0.03 -0.04 6.97 6.91 2hd3A1 GLN 33 HE22 0.03 0.02 -0.03 -0.04 7.69 7.67 2hd3A1 GLY 34 H -0.03 0.62 0.04 -0.55 8.43 8.51 2hd3A1 GLY 34 HA2 -0.09 0.05 0.28 -0.51 4.01 3.75 2hd3A1 GLY 34 HA3 0.26 0.19 0.69 -0.51 4.01 4.64 2hd3A1 ASN 35 H 0.01 0.01 -0.44 -0.55 8.53 7.57 2hd3A1 ASN 35 HA -0.01 0.14 0.38 -0.75 4.76 4.53 2hd3A1 ASN 35 HB2 -0.02 -0.12 0.05 -0.04 2.88 2.76 2hd3A1 ASN 35 HB3 -0.01 0.10 -0.04 -0.04 2.79 2.80 2hd3A1 ASN 35 HD21 0.03 0.06 -0.04 -0.04 7.03 7.04 2hd3A1 ASN 35 HD22 0.02 -0.13 -0.06 -0.04 7.74 7.53 2hd3A1 PRO 36 HA -0.10 0.14 0.53 -0.51 4.44 4.50 2hd3A1 PRO 36 HB2 -0.05 -0.11 0.01 -0.04 2.28 2.09 2hd3A1 PRO 36 HB3 -0.07 0.12 0.07 -0.04 2.02 2.10 2hd3A1 PRO 36 HG2 -0.02 -0.01 0.13 -0.04 2.03 2.08 2hd3A1 PRO 36 HG3 -0.02 0.04 0.08 -0.04 2.03 2.10 2hd3A1 PRO 36 HD2 -0.01 0.02 0.22 -0.04 3.68 3.87 2hd3A1 PRO 36 HD3 -0.02 0.29 0.24 -0.04 3.65 4.12 2hd3A1 ASP 37 H -0.08 0.30 0.18 -0.55 8.40 8.26 2hd3A1 ASP 37 HA -0.04 0.13 0.51 -0.75 4.63 4.47 2hd3A1 ASP 37 HB2 -0.06 0.11 0.18 -0.04 2.71 2.90 2hd3A1 ASP 37 HB3 -0.04 -0.05 0.12 -0.04 2.70 2.69 2hd3A1 GLY 38 H -0.04 0.06 -0.37 -0.55 8.43 7.53 2hd3A1 GLY 38 HA2 -0.03 0.01 0.24 -0.51 4.01 3.72 2hd3A1 GLY 38 HA3 -0.02 0.16 0.57 -0.51 4.01 4.20 2hd3A1 GLN 39 H -0.04 0.01 -0.56 -0.55 8.47 7.34 2hd3A1 GLN 39 HA -0.03 0.09 0.61 -0.75 4.36 4.28 2hd3A1 GLN 39 HB2 -0.04 -0.03 0.08 -0.04 2.15 2.11 2hd3A1 GLN 39 HB3 -0.03 0.06 -0.03 -0.04 2.02 1.98 2hd3A1 GLN 39 HG2 -0.03 0.06 -0.08 -0.04 2.40 2.31 2hd3A1 GLN 39 HG3 -0.03 -0.01 -0.01 -0.04 2.39 2.30 2hd3A1 GLN 39 HE21 -0.02 -0.02 -0.03 -0.04 6.97 6.86 2hd3A1 GLN 39 HE22 -0.02 0.04 -0.09 -0.04 7.69 7.58 2hd3A1 CYS 40 H -0.03 0.17 0.24 -0.55 8.50 8.34 2hd3A1 CYS 40 HA -0.04 0.26 1.04 -0.75 4.58 5.09 2hd3A1 CYS 40 HB2 -0.03 -0.03 -0.08 -0.04 2.97 2.79 2hd3A1 CYS 40 HB3 -0.02 -0.06 0.01 -0.04 2.97 2.86 2hd3A1 ALA 41 H -0.03 0.79 0.34 -0.55 8.40 8.96 2hd3A1 ALA 41 HA -0.02 -0.01 0.41 -0.75 4.34 3.96 2hd3A1 ALA 41 HB3 -0.03 0.02 -0.09 -0.04 1.41 1.27 2hd3A1 VAL 42 H -0.02 0.12 0.13 -0.55 8.24 7.92 2hd3A1 VAL 42 HA -0.01 0.42 0.91 -0.75 4.13 4.70 2hd3A1 VAL 42 HB -0.01 -0.08 0.06 -0.04 2.12 2.05 2hd3A1 VAL 42 HG13 -0.01 0.00 -0.16 -0.04 0.97 0.76 2hd3A1 VAL 42 HG23 -0.01 -0.02 -0.20 -0.04 0.95 0.69 2hd3A1 ALA 43 H -0.01 0.62 0.28 -0.55 8.40 8.74 2hd3A1 ALA 43 HA -0.03 0.19 1.04 -0.75 4.34 4.79 2hd3A1 ALA 43 HB3 -0.02 -0.02 -0.19 -0.04 1.41 1.15 2hd3A1 ILE 44 H -0.04 0.55 0.36 -0.55 8.25 8.57 2hd3A1 ILE 44 HA -0.02 0.21 0.75 -0.75 4.18 4.37 2hd3A1 ILE 44 HB -0.13 -0.03 0.09 -0.04 1.89 1.77 2hd3A1 ILE 44 HG12 -0.35 -0.01 -0.07 -0.04 1.49 1.02 2hd3A1 ILE 44 HG13 0.08 -0.05 -0.15 -0.04 1.21 1.04 2hd3A1 ILE 44 HG23 -0.11 0.09 0.08 -0.04 0.93 0.95 2hd3A1 ILE 44 HD13 -0.01 0.05 -0.07 -0.04 0.88 0.82 2hd3A1 ASP 45 H 0.04 0.56 0.20 -0.55 8.40 8.66 2hd3A1 ASP 45 HA 0.05 0.08 0.91 -0.75 4.63 4.92 2hd3A1 ASP 45 HB2 0.03 0.05 -0.18 -0.04 2.71 2.57 2hd3A1 ASP 45 HB3 0.03 0.11 0.03 -0.04 2.70 2.83 2hd3A1 ASN 46 H 0.06 0.23 0.16 -0.55 8.53 8.43 2hd3A1 ASN 46 HA 0.04 0.16 0.86 -0.75 4.76 5.07 2hd3A1 ASN 46 HB2 -0.00 0.03 0.16 -0.04 2.88 3.03 2hd3A1 ASN 46 HB3 0.04 -0.01 0.01 -0.04 2.79 2.79 2hd3A1 ASN 46 HD21 0.00 0.13 0.04 -0.04 7.03 7.16 2hd3A1 ASN 46 HD22 -0.03 -0.04 0.02 -0.04 7.74 7.65 2hd3A1 ILE 47 H 0.03 -0.08 -0.02 -0.55 8.25 7.63 2hd3A1 ILE 47 HA 0.02 0.20 0.61 -0.75 4.18 4.25 2hd3A1 ILE 47 HB 0.03 -0.25 0.12 -0.04 1.89 1.75 2hd3A1 ILE 47 HG12 0.02 0.09 -0.05 -0.04 1.49 1.50 2hd3A1 ILE 47 HG13 0.03 -0.09 0.01 -0.04 1.21 1.12 2hd3A1 ILE 47 HG23 0.03 0.02 -0.15 -0.04 0.93 0.78 2hd3A1 ILE 47 HD13 0.03 0.00 -0.33 -0.04 0.88 0.54 2hd3A1 GLY 48 H 0.03 -0.06 0.02 -0.55 8.43 7.88 2hd3A1 GLY 48 HA2 0.03 0.08 0.19 -0.51 4.01 3.79 2hd3A1 GLY 48 HA3 0.03 0.16 0.54 -0.51 4.01 4.22 2hd3A1 ALA 49 H 0.04 0.02 0.08 -0.55 8.40 7.99 2hd3A1 ALA 49 HA 0.05 0.14 0.62 -0.75 4.34 4.40 2hd3A1 ALA 49 HB3 0.05 0.02 -0.02 -0.04 1.41 1.41 2hd3A1 GLY 50 H 0.06 0.13 0.16 -0.55 8.43 8.24 2hd3A1 GLY 50 HA2 0.04 0.21 0.89 -0.51 4.01 4.64 2hd3A1 GLY 50 HA3 0.05 0.06 0.28 -0.51 4.01 3.89 2hd3A1 THR 51 H 0.04 0.12 0.12 -0.55 8.28 8.01 2hd3A1 THR 51 HA 0.05 0.08 0.42 -0.75 4.39 4.19 2hd3A1 THR 51 HB 0.03 -0.01 0.06 -0.04 4.32 4.36 2hd3A1 THR 51 HG23 0.04 -0.01 0.08 -0.04 1.22 1.28 2hd3A1 GLY 52 H 0.08 0.71 0.37 -0.55 8.43 9.05 2hd3A1 GLY 52 HA2 0.14 0.00 0.38 -0.51 4.01 4.02 2hd3A1 GLY 52 HA3 0.12 0.12 0.75 -0.51 4.01 4.49 2hd3A1 GLU 53 H 0.13 0.44 -0.20 -0.55 8.60 8.43 2hd3A1 GLU 53 HA 0.32 0.08 0.57 -0.75 4.29 4.50 2hd3A1 GLU 53 HB2 0.13 -0.02 0.10 -0.04 2.09 2.26 2hd3A1 GLU 53 HB3 0.18 0.06 0.08 -0.04 1.99 2.27 2hd3A1 GLU 53 HG2 0.14 -0.00 -0.01 -0.04 2.34 2.43 2hd3A1 GLU 53 HG3 0.10 0.12 -0.07 -0.04 2.34 2.45 2hd3A1 TRP 54 H 0.36 0.13 0.22 -0.55 7.97 8.13 2hd3A1 TRP 54 HA -0.16 0.31 0.89 -0.75 4.62 4.90 2hd3A1 TRP 54 HB2 -0.65 -0.04 0.13 -0.04 3.23 2.63 2hd3A1 TRP 54 HB3 -0.39 0.01 0.02 -0.04 3.23 2.83 2hd3A1 TRP 54 HD1 -0.18 0.01 -0.23 -0.04 7.22 6.79 2hd3A1 TRP 54 HE1 -0.07 0.02 -0.02 -0.04 10.20 10.09 2hd3A1 TRP 54 HE3 -0.46 -0.05 -0.13 -0.04 7.59 6.91 2hd3A1 TRP 54 HZ2 -0.02 0.02 -0.04 -0.04 7.44 7.36 2hd3A1 TRP 54 HZ3 -0.11 -0.01 -0.19 -0.04 7.13 6.78 2hd3A1 TRP 54 HH2 -0.02 -0.00 -0.33 -0.04 7.19 6.79 2hd3A1 VAL 55 H -0.04 0.59 0.33 -0.55 8.24 8.57 2hd3A1 VAL 55 HA 0.06 0.10 1.05 -0.75 4.13 4.60 2hd3A1 VAL 55 HB 0.02 0.01 0.06 -0.04 2.12 2.17 2hd3A1 VAL 55 HG13 0.06 -0.01 -0.32 -0.04 0.97 0.66 2hd3A1 VAL 55 HG23 -0.02 0.00 -0.28 -0.04 0.95 0.62 2hd3A1 LEU 56 H 0.02 0.55 0.29 -0.55 8.37 8.68 2hd3A1 LEU 56 HA -0.02 0.28 0.90 -0.75 4.35 4.76 2hd3A1 LEU 56 HB2 0.02 -0.12 0.11 -0.04 1.64 1.61 2hd3A1 LEU 56 HB3 0.01 0.06 -0.06 -0.04 1.64 1.61 2hd3A1 LEU 56 HG 0.02 -0.03 -0.09 -0.04 1.64 1.50 2hd3A1 LEU 56 HD13 -0.01 0.05 -0.12 -0.04 0.93 0.81 2hd3A1 LEU 56 HD23 0.04 -0.02 -0.27 -0.04 0.89 0.59 2hd3A1 LEU 57 H -0.03 0.93 0.27 -0.55 8.37 8.99 2hd3A1 LEU 57 HA -0.01 0.14 0.88 -0.75 4.35 4.61 2hd3A1 LEU 57 HB2 -0.04 0.13 -0.09 -0.04 1.64 1.61 2hd3A1 LEU 57 HB3 -0.02 -0.10 -0.15 -0.04 1.64 1.33 2hd3A1 LEU 57 HG -0.04 0.02 -0.32 -0.04 1.64 1.26 2hd3A1 LEU 57 HD13 -0.05 0.00 -0.30 -0.04 0.93 0.55 2hd3A1 LEU 57 HD23 -0.01 -0.03 -0.35 -0.04 0.89 0.45 2hd3A1 VAL 58 H -0.01 0.43 0.29 -0.55 8.24 8.40 2hd3A1 VAL 58 HA -0.01 0.17 0.83 -0.75 4.13 4.36 2hd3A1 VAL 58 HB 0.00 0.05 -0.13 -0.04 2.12 2.00 2hd3A1 VAL 58 HG13 0.01 0.08 -0.05 -0.04 0.97 0.97 2hd3A1 VAL 58 HG23 -0.00 -0.01 -0.12 -0.04 0.95 0.78 2hd3A1 SER 59 H -0.01 0.18 0.15 -0.55 8.46 8.23 2hd3A1 SER 59 HA -0.01 0.38 1.08 -0.75 4.49 5.18 2hd3A1 SER 59 HB2 -0.02 -0.06 0.21 -0.04 3.95 4.04 2hd3A1 SER 59 HB3 -0.02 0.03 0.03 -0.04 3.93 3.93 2hd3A1 GLY 60 H -0.01 0.37 0.30 -0.55 8.43 8.54 2hd3A1 GLY 60 HA2 -0.01 0.08 0.41 -0.51 4.01 3.98 2hd3A1 GLY 60 HA3 -0.01 0.07 0.60 -0.51 4.01 4.17 2hd3A1 SER 61 H -0.00 0.18 0.21 -0.55 8.46 8.29 2hd3A1 SER 61 HA 0.00 0.13 0.44 -0.75 4.49 4.31 2hd3A1 SER 61 HB2 -0.00 0.03 0.17 -0.04 3.95 4.10 2hd3A1 SER 61 HB3 0.00 0.01 0.11 -0.04 3.93 4.01 2hd3A1 SER 62 H -0.00 0.15 -0.32 -0.55 8.46 7.74 2hd3A1 SER 62 HA 0.01 0.03 0.32 -0.75 4.49 4.10 2hd3A1 SER 62 HB2 0.00 0.20 -0.04 -0.04 3.95 4.07 2hd3A1 SER 62 HB3 0.00 0.02 -0.05 -0.04 3.93 3.86 2hd3A1 ALA 63 H 0.00 0.37 -0.70 -0.55 8.40 7.52 2hd3A1 ALA 63 HA 0.01 0.05 0.14 -0.75 4.34 3.79 2hd3A1 ALA 63 HB3 -0.01 0.06 -0.39 -0.04 1.41 1.03 2hd3A1 ARG 64 H 0.01 0.26 -0.35 -0.55 8.46 7.82 2hd3A1 ARG 64 HA 0.03 -0.01 0.35 -0.75 4.34 3.96 2hd3A1 ARG 64 HB2 0.01 0.05 0.16 -0.04 1.90 2.09 2hd3A1 ARG 64 HB3 0.02 0.06 0.14 -0.04 1.80 1.99 2hd3A1 ARG 64 HG2 -0.01 -0.05 0.17 -0.04 1.67 1.73 2hd3A1 ARG 64 HG3 -0.00 -0.03 0.14 -0.04 1.67 1.74 2hd3A1 ARG 64 HD2 0.01 0.23 0.21 -0.04 3.22 3.63 2hd3A1 ARG 64 HD3 0.00 -0.10 0.14 -0.04 3.22 3.22 2hd3A1 GLN 65 H 0.02 0.31 -0.21 -0.55 8.47 8.04 2hd3A1 GLN 65 HA 0.02 -0.04 0.21 -0.75 4.36 3.80 2hd3A1 GLN 65 HB2 0.01 0.10 0.09 -0.04 2.15 2.31 2hd3A1 GLN 65 HB3 0.01 0.00 -0.09 -0.04 2.02 1.90 2hd3A1 GLN 65 HG2 0.01 0.04 -0.02 -0.04 2.40 2.39 2hd3A1 GLN 65 HG3 0.01 -0.04 -0.04 -0.04 2.39 2.28 2hd3A1 GLN 65 HE21 0.00 -0.03 -0.03 -0.04 6.97 6.88 2hd3A1 GLN 65 HE22 0.00 -0.00 -0.04 -0.04 7.69 7.61 2hd3A1 ALA 66 H 0.03 0.62 -0.17 -0.55 8.40 8.33 2hd3A1 ALA 66 HA 0.02 -0.01 0.24 -0.75 4.34 3.83 2hd3A1 ALA 66 HB3 0.03 -0.01 -0.04 -0.04 1.41 1.34 2hd3A1 HIS 67 H 0.11 0.21 -0.86 -0.55 8.41 7.33 2hd3A1 HIS 67 HA -0.01 0.03 0.53 -0.75 4.63 4.43 2hd3A1 HIS 67 HB2 -0.01 0.02 -0.02 -0.04 3.26 3.21 2hd3A1 HIS 67 HB3 -0.02 0.05 0.17 -0.04 3.20 3.35 2hd3A1 HIS 67 HD2 -0.01 -0.04 -0.08 -0.04 6.97 6.79 2hd3A1 HIS 67 HE1 -0.05 0.11 -0.13 -0.04 7.75 7.64 2hd3A1 LYS 68 H 0.06 0.35 0.12 -0.55 8.42 8.39 2hd3A1 LYS 68 HA -0.11 0.15 0.66 -0.75 4.32 4.26 2hd3A1 LYS 68 HB2 -0.28 -0.02 -0.22 -0.04 1.87 1.31 2hd3A1 LYS 68 HB3 -0.05 -0.10 -0.02 -0.04 1.79 1.57 2hd3A1 LYS 68 HG2 -0.09 -0.06 0.05 -0.04 1.46 1.32 2hd3A1 LYS 68 HG3 -0.22 0.15 0.10 -0.04 1.46 1.45 2hd3A1 LYS 68 HD2 -0.06 -0.06 -0.03 -0.04 1.69 1.50 2hd3A1 LYS 68 HD3 -0.08 -0.04 0.00 -0.04 1.68 1.51 2hd3A1 LYS 68 HE2 -0.22 0.03 -0.08 -0.04 2.99 2.68 2hd3A1 LYS 68 HE3 -0.06 -0.03 -0.02 -0.04 2.99 2.84 2hd3A1 SER 69 H 0.03 0.25 0.22 -0.55 8.46 8.42 2hd3A1 SER 69 HA 0.01 0.17 0.51 -0.75 4.49 4.42 2hd3A1 SER 69 HB2 0.00 -0.12 0.19 -0.04 3.95 3.98 2hd3A1 SER 69 HB3 -0.01 0.20 -0.15 -0.04 3.93 3.94 2hd3A1 GLU 70 H 0.01 0.16 0.13 -0.55 8.60 8.36 2hd3A1 GLU 70 HA 0.01 0.14 0.47 -0.75 4.29 4.16 2hd3A1 GLU 70 HB2 0.01 -0.02 0.13 -0.04 2.09 2.17 2hd3A1 GLU 70 HB3 0.01 0.04 0.02 -0.04 1.99 2.01 2hd3A1 GLU 70 HG2 0.01 -0.01 0.03 -0.04 2.34 2.32 2hd3A1 GLU 70 HG3 0.01 0.02 0.03 -0.04 2.34 2.35 2hd3A1 THR 71 H 0.01 0.05 -0.17 -0.55 8.28 7.62 2hd3A1 THR 71 HA 0.01 0.12 0.38 -0.75 4.39 4.14 2hd3A1 THR 71 HB 0.01 0.01 0.14 -0.04 4.32 4.44 2hd3A1 THR 71 HG23 0.01 -0.01 0.02 -0.04 1.22 1.19 2hd3A1 SER 72 H 0.02 0.23 -0.98 -0.55 8.46 7.18 2hd3A1 SER 72 HA -0.04 0.15 0.67 -0.75 4.49 4.52 2hd3A1 SER 72 HB2 0.07 0.16 0.19 -0.04 3.95 4.33 2hd3A1 SER 72 HB3 0.10 0.01 -0.07 -0.04 3.93 3.93 2hd3A1 PRO 73 HA -0.00 0.13 0.53 -0.51 4.44 4.58 2hd3A1 PRO 73 HB2 0.11 0.01 0.16 -0.04 2.28 2.52 2hd3A1 PRO 73 HB3 0.13 0.02 0.06 -0.04 2.02 2.19 2hd3A1 PRO 73 HG2 -0.16 0.05 0.03 -0.04 2.03 1.91 2hd3A1 PRO 73 HG3 -0.82 -0.09 0.05 -0.04 2.03 1.13 2hd3A1 PRO 73 HD2 -0.19 0.10 -0.01 -0.04 3.68 3.55 2hd3A1 PRO 73 HD3 -0.28 0.32 0.20 -0.04 3.65 3.85 2hd3A1 VAL 74 H -0.05 0.52 -0.06 -0.55 8.24 8.10 2hd3A1 VAL 74 HA -0.07 0.18 0.82 -0.75 4.13 4.30 2hd3A1 VAL 74 HB -0.13 -0.08 -0.05 -0.04 2.12 1.82 2hd3A1 VAL 74 HG13 -0.35 0.00 -0.34 -0.04 0.97 0.24 2hd3A1 VAL 74 HG23 -0.10 0.01 -0.41 -0.04 0.95 0.41 2hd3A1 ASP 75 H -0.05 0.12 0.18 -0.55 8.40 8.10 2hd3A1 ASP 75 HA -0.02 0.27 0.92 -0.75 4.63 5.04 2hd3A1 ASP 75 HB2 -0.02 -0.10 0.18 -0.04 2.71 2.73 2hd3A1 ASP 75 HB3 -0.02 0.05 -0.10 -0.04 2.70 2.60 2hd3A1 LEU 76 H -0.04 0.05 0.15 -0.55 8.37 7.98 2hd3A1 LEU 76 HA -0.02 0.31 0.91 -0.75 4.35 4.79 2hd3A1 LEU 76 HB2 -0.03 -0.06 -0.02 -0.04 1.64 1.49 2hd3A1 LEU 76 HB3 -0.03 -0.03 0.12 -0.04 1.64 1.66 2hd3A1 LEU 76 HG -0.02 -0.01 -0.09 -0.04 1.64 1.47 2hd3A1 LEU 76 HD13 -0.03 0.00 -0.28 -0.04 0.93 0.58 2hd3A1 LEU 76 HD23 -0.02 0.04 -0.19 -0.04 0.89 0.68 2hd3A1 CYS 77 H -0.01 0.70 0.30 -0.55 8.50 8.94 2hd3A1 CYS 77 HA -0.00 0.19 1.07 -0.75 4.58 5.08 2hd3A1 CYS 77 HB2 0.01 -0.06 -0.26 -0.04 2.97 2.62 2hd3A1 CYS 77 HB3 0.02 -0.04 -0.01 -0.04 2.97 2.91 2hd3A1 VAL 78 H 0.02 0.49 0.24 -0.55 8.24 8.44 2hd3A1 VAL 78 HA 0.01 0.17 0.65 -0.75 4.13 4.20 2hd3A1 VAL 78 HB 0.01 0.01 -0.04 -0.04 2.12 2.07 2hd3A1 VAL 78 HG13 0.03 0.10 0.21 -0.04 0.97 1.27 2hd3A1 VAL 78 HG23 0.02 -0.02 -0.16 -0.04 0.95 0.75 2hd3A1 ILE 79 H 0.01 0.82 0.44 -0.55 8.25 8.97 2hd3A1 ILE 79 HA 0.02 0.20 0.90 -0.75 4.18 4.55 2hd3A1 ILE 79 HB 0.01 -0.05 0.06 -0.04 1.89 1.88 2hd3A1 ILE 79 HG12 0.01 -0.03 -0.14 -0.04 1.49 1.29 2hd3A1 ILE 79 HG13 0.01 0.46 0.12 -0.04 1.21 1.77 2hd3A1 ILE 79 HG23 0.01 0.03 -0.14 -0.04 0.93 0.79 2hd3A1 ILE 79 HD13 0.01 -0.03 -0.25 -0.04 0.88 0.57 2hd3A1 GLY 80 H 0.02 0.19 0.21 -0.55 8.43 8.31 2hd3A1 GLY 80 HA2 0.03 0.12 0.47 -0.51 4.01 4.12 2hd3A1 GLY 80 HA3 0.03 0.08 0.30 -0.51 4.01 3.90 2hd3A1 ILE 81 H 0.05 0.24 0.11 -0.55 8.25 8.10 2hd3A1 ILE 81 HA 0.08 0.23 1.03 -0.75 4.18 4.77 2hd3A1 ILE 81 HB 0.06 -0.01 0.09 -0.04 1.89 1.98 2hd3A1 ILE 81 HG12 0.06 0.03 -0.12 -0.04 1.49 1.43 2hd3A1 ILE 81 HG13 0.06 0.05 -0.12 -0.04 1.21 1.16 2hd3A1 ILE 81 HG23 0.11 0.06 -0.12 -0.04 0.93 0.94 2hd3A1 ILE 81 HD13 0.04 -0.09 -0.24 -0.04 0.88 0.55 2hd3A1 VAL 82 H 0.13 0.41 0.05 -0.55 8.24 8.28 2hd3A1 VAL 82 HA 0.10 -0.01 0.39 -0.75 4.13 3.86 2hd3A1 VAL 82 HB 0.18 -0.00 -0.02 -0.04 2.12 2.25 2hd3A1 VAL 82 HG13 0.19 -0.01 -0.24 -0.04 0.97 0.86 2hd3A1 VAL 82 HG23 0.13 0.01 -0.21 -0.04 0.95 0.84 2hd3A1 ASP 83 H 0.06 0.12 0.24 -0.55 8.40 8.27 2hd3A1 ASP 83 HA 0.03 0.14 0.64 -0.75 4.63 4.68 2hd3A1 ASP 83 HB2 -0.03 -0.02 0.11 -0.04 2.71 2.72 2hd3A1 ASP 83 HB3 -0.06 0.01 0.10 -0.04 2.70 2.70 2hd3A1 GLU 84 H 0.04 0.15 0.06 -0.55 8.60 8.31 2hd3A1 GLU 84 HA -0.04 0.18 0.18 -0.75 4.29 3.85 2hd3A1 GLU 84 HB2 -0.17 0.01 0.09 -0.04 2.09 1.98 2hd3A1 GLU 84 HB3 -0.51 0.14 0.20 -0.04 1.99 1.78 2hd3A1 GLU 84 HG2 -0.15 -0.08 -0.28 -0.04 2.34 1.80 2hd3A1 GLU 84 HG3 -0.07 -0.04 -0.17 -0.04 2.34 2.02 2hd3A1 VAL 85 H 0.02 0.59 0.23 -0.55 8.24 8.52 2hd3A1 VAL 85 HA 0.07 0.12 0.88 -0.75 4.13 4.45 2hd3A1 VAL 85 HB 0.13 -0.07 0.11 -0.04 2.12 2.24 2hd3A1 VAL 85 HG13 0.15 0.05 0.01 -0.04 0.97 1.14 2hd3A1 VAL 85 HG23 0.24 -0.01 -0.24 -0.04 0.95 0.90 2hd3A1 VAL 86 H 0.03 0.12 0.11 -0.55 8.24 7.95 2hd3A1 VAL 86 HA 0.02 0.34 0.92 -0.75 4.13 4.66 2hd3A1 VAL 86 HB 0.01 -0.20 -0.03 -0.04 2.12 1.86 2hd3A1 VAL 86 HG13 -0.01 0.02 -0.18 -0.04 0.97 0.76 2hd3A1 VAL 86 HG23 0.01 0.00 -0.09 -0.04 0.95 0.84 2hd3A1 SER 87 H 0.02 -0.00 0.03 -0.55 8.46 7.96 2hd3A1 SER 87 HA 0.02 0.04 0.51 -0.75 4.49 4.31 2hd3A1 SER 87 HB2 0.04 0.22 0.06 -0.04 3.95 4.23 2hd3A1 SER 87 HB3 0.03 0.05 -0.00 -0.04 3.93 3.96 2hd3A1 GLY 88 H 0.02 0.18 0.14 -0.55 8.43 8.23 2hd3A1 GLY 88 HA2 0.01 0.06 0.35 -0.51 4.01 3.92 2hd3A1 GLY 88 HA3 0.01 0.16 0.51 -0.51 4.01 4.18 2hd3A1 GLY 89 H 0.01 -0.05 -0.18 -0.55 8.43 7.67 2hd3A1 GLY 89 HA2 0.01 0.00 0.27 -0.51 4.01 3.77 2hd3A1 GLY 89 HA3 0.01 0.23 0.71 -0.51 4.01 4.45 2hd3A1 GLN 90 H 0.01 0.25 -0.49 -0.55 8.47 7.70 2hd3A1 GLN 90 HA 0.01 0.16 0.78 -0.75 4.36 4.55 2hd3A1 GLN 90 HB2 0.02 0.15 0.11 -0.04 2.15 2.38 2hd3A1 GLN 90 HB3 0.01 0.04 -0.11 -0.04 2.02 1.92 2hd3A1 GLN 90 HG2 0.01 0.00 -0.07 -0.04 2.40 2.30 2hd3A1 GLN 90 HG3 0.01 0.04 -0.13 -0.04 2.39 2.26 2hd3A1 GLN 90 HE21 0.01 -0.02 -0.02 -0.04 6.97 6.90 2hd3A1 GLN 90 HE22 0.01 -0.01 -0.03 -0.04 7.69 7.62 2hd3A1 VAL 91 H 0.01 0.19 0.10 -0.55 8.24 7.99 2hd3A1 VAL 91 HA 0.01 0.10 0.65 -0.75 4.13 4.13 2hd3A1 VAL 91 HB 0.01 0.00 0.14 -0.04 2.12 2.24 2hd3A1 VAL 91 HG13 0.00 -0.00 -0.25 -0.04 0.97 0.68 2hd3A1 VAL 91 HG23 0.02 0.00 -0.06 -0.04 0.95 0.88 2hd3A1 ILE 92 H 0.03 0.65 0.46 -0.55 8.25 8.83 2hd3A1 ILE 92 HA 0.03 0.03 0.45 -0.75 4.18 3.95 2hd3A1 ILE 92 HB 0.09 0.06 0.09 -0.04 1.89 2.09 2hd3A1 ILE 92 HG12 0.06 -0.05 -0.04 -0.04 1.49 1.42 2hd3A1 ILE 92 HG13 0.05 0.04 -0.07 -0.04 1.21 1.19 2hd3A1 ILE 92 HG23 0.15 -0.01 -0.09 -0.04 0.93 0.94 2hd3A1 ILE 92 HD13 0.08 0.00 0.01 -0.04 0.88 0.93 2hd3A1 PHE 93 H 0.00 0.24 0.09 -0.55 8.34 8.12 2hd3A1 PHE 93 HA -0.32 0.17 0.60 -0.75 4.62 4.32 2hd3A1 PHE 93 HB2 -1.05 0.14 -0.21 -0.04 3.15 1.98 2hd3A1 PHE 93 HB3 -0.54 -0.11 -0.10 -0.04 3.06 2.26 2hd3A1 PHE 93 HD2 -0.76 -0.05 -0.26 -0.04 7.28 6.16 2hd3A1 PHE 93 HE2 -0.41 0.15 -0.13 -0.04 7.38 6.96 2hd3A1 PHE 93 HZ -0.23 -0.10 0.02 -0.04 7.32 6.97 2hd3A1 HIS 94 H -1.14 0.31 0.10 -0.55 8.41 7.14 2hd3A1 HIS 94 HA -0.34 0.18 0.86 -0.75 4.63 4.57 2hd3A1 HIS 94 HB2 -0.25 -0.05 -0.18 -0.04 3.26 2.74 2hd3A1 HIS 94 HB3 -0.33 -0.02 -0.01 -0.04 3.20 2.80 2hd3A1 HIS 94 HD2 -0.10 -0.06 -0.01 -0.04 6.97 6.75 2hd3A1 HIS 94 HE1 -0.07 -0.03 0.05 -0.04 7.75 7.66 2hd3A1 LYS 95 H -0.24 0.80 0.26 -0.55 8.42 8.69 2hd3A1 LYS 95 HA -0.21 -0.00 0.59 -0.75 4.32 3.95 2hd3A1 LYS 95 HB2 0.05 0.11 0.30 -0.04 1.87 2.29 2hd3A1 LYS 95 HB3 0.01 -0.03 0.16 -0.04 1.79 1.89 2hd3A1 LYS 95 HG2 0.04 0.06 -0.02 -0.04 1.46 1.50 2hd3A1 LYS 95 HG3 0.13 -0.05 0.06 -0.04 1.46 1.56 2hd3A1 LYS 95 HD2 0.07 -0.08 -0.06 -0.04 1.69 1.58 2hd3A1 LYS 95 HD3 0.07 -0.01 -0.13 -0.04 1.68 1.57 2hd3A1 LYS 95 HE2 0.03 -0.05 -0.05 -0.04 2.99 2.88 2hd3A1 LYS 95 HE3 0.03 0.27 -0.11 -0.04 2.99 3.15 2hd3A1 LEU 96 H -0.04 0.06 0.10 -0.55 8.37 7.94 2hd3A1 LEU 96 HA -0.06 0.17 0.39 -0.75 4.35 4.09 2hd3A1 LEU 96 HB2 -0.01 -0.00 0.09 -0.04 1.64 1.68 2hd3A1 LEU 96 HB3 -0.04 0.01 0.07 -0.04 1.64 1.64 2hd3A1 LEU 96 HG -0.09 0.01 0.08 -0.04 1.64 1.60 2hd3A1 LEU 96 HD13 -0.02 0.00 0.02 -0.04 0.93 0.89 2hd3A1 LEU 96 HD23 -0.12 0.01 -0.08 -0.04 0.89 0.66