============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. PHE 2 1.000 -11.770 -2.053 3.402 -99.200 -91.000 HIS 3 0.900 -10.433 -8.145 11.053 -99.200 -91.000 PHE 5 1.000 -7.786 0.754 4.139 -99.200 -91.000 HIS 18 0.900 9.018 -4.765 -2.143 -99.200 -91.000 PHE 19 1.000 9.122 -2.918 7.764 -99.200 -91.000 PHE 23 1.000 6.266 0.843 8.156 -99.200 -91.000 HIS 26 0.900 2.540 4.885 3.174 -99.200 -91.000 HIS 48 0.900 4.202 17.906 -5.901 -99.200 -91.000 HIS 61 0.900 -5.781 -1.354 -0.965 -99.200 -91.000 TYR 67 0.840 1.165 -11.308 3.563 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zhcA17 MET 1 HA 0.05 -0.15 0.21 -0.75 4.52 3.88 1zhcA17 MET 1 HB2 0.00 -0.03 -0.05 -0.04 2.15 2.03 1zhcA17 MET 1 HB3 -0.01 0.02 0.04 -0.04 2.03 2.04 1zhcA17 MET 1 HG2 -0.09 0.00 0.13 -0.04 2.63 2.63 1zhcA17 MET 1 HG3 -0.05 0.00 -0.06 -0.04 2.56 2.41 1zhcA17 MET 1 HE3 -0.03 -0.00 0.02 -0.04 2.10 2.05 1zhcA17 PHE 2 H 0.19 -0.01 0.09 -0.55 8.34 8.05 1zhcA17 PHE 2 HA 0.08 0.32 0.92 -0.75 4.62 5.18 1zhcA17 PHE 2 HB2 -0.00 0.10 -0.04 -0.04 3.15 3.16 1zhcA17 PHE 2 HB3 0.15 -0.30 0.02 -0.04 3.06 2.89 1zhcA17 PHE 2 HD2 -0.02 -0.07 -0.05 -0.04 7.28 7.10 1zhcA17 PHE 2 HE2 0.02 0.02 -0.03 -0.04 7.38 7.35 1zhcA17 PHE 2 HZ 0.14 0.02 -0.02 -0.04 7.32 7.43 1zhcA17 HIS 3 H 0.31 0.17 0.16 -0.55 8.41 8.50 1zhcA17 HIS 3 HA 0.11 0.09 0.47 -0.75 4.63 4.55 1zhcA17 HIS 3 HB2 0.09 0.03 -0.18 -0.04 3.26 3.16 1zhcA17 HIS 3 HB3 0.11 0.22 0.34 -0.04 3.20 3.82 1zhcA17 HIS 3 HD2 0.05 -0.01 0.06 -0.04 6.97 7.02 1zhcA17 HIS 3 HE1 0.03 0.05 -0.03 -0.04 7.75 7.76 1zhcA17 GLU 4 H 0.31 1.00 0.03 -0.55 8.60 9.39 1zhcA17 GLU 4 HA -0.03 0.04 0.52 -0.75 4.29 4.06 1zhcA17 GLU 4 HB2 0.28 0.10 0.04 -0.04 2.09 2.46 1zhcA17 GLU 4 HB3 0.11 0.01 0.14 -0.04 1.99 2.21 1zhcA17 GLU 4 HG2 0.12 0.04 0.05 -0.04 2.34 2.51 1zhcA17 GLU 4 HG3 0.17 -0.08 0.06 -0.04 2.34 2.45 1zhcA17 PHE 5 H 0.23 0.01 -0.73 -0.55 8.34 7.29 1zhcA17 PHE 5 HA -0.24 0.25 0.67 -0.75 4.62 4.55 1zhcA17 PHE 5 HB2 -1.30 0.04 -0.02 -0.04 3.15 1.83 1zhcA17 PHE 5 HB3 -0.30 -0.02 -0.05 -0.04 3.06 2.64 1zhcA17 PHE 5 HD2 -0.74 -0.00 -0.11 -0.04 7.28 6.38 1zhcA17 PHE 5 HE2 -0.39 0.03 -0.02 -0.04 7.38 6.95 1zhcA17 PHE 5 HZ -0.26 0.02 -0.02 -0.04 7.32 7.02 1zhcA17 ARG 6 H 0.07 0.05 -0.15 -0.55 8.46 7.87 1zhcA17 ARG 6 HA -0.01 0.28 0.91 -0.75 4.34 4.77 1zhcA17 ARG 6 HB2 0.06 0.01 0.08 -0.04 1.90 2.00 1zhcA17 ARG 6 HB3 0.04 0.09 0.06 -0.04 1.80 1.95 1zhcA17 ARG 6 HG2 0.09 0.08 -0.03 -0.04 1.67 1.78 1zhcA17 ARG 6 HG3 0.17 0.12 -0.20 -0.04 1.67 1.72 1zhcA17 ARG 6 HD2 0.20 0.07 -0.17 -0.04 3.22 3.27 1zhcA17 ARG 6 HD3 0.16 -0.20 -0.00 -0.04 3.22 3.14 1zhcA17 ASP 7 H -0.08 0.52 0.29 -0.55 8.40 8.58 1zhcA17 ASP 7 HA -0.11 0.21 0.74 -0.75 4.63 4.72 1zhcA17 ASP 7 HB2 -0.47 0.02 0.02 -0.04 2.71 2.24 1zhcA17 ASP 7 HB3 -0.27 0.04 0.05 -0.04 2.70 2.48 1zhcA17 GLU 8 H -0.10 -0.04 -0.11 -0.55 8.60 7.81 1zhcA17 GLU 8 HA -0.11 0.18 0.75 -0.75 4.29 4.36 1zhcA17 GLU 8 HB2 -0.02 -0.23 0.31 -0.04 2.09 2.11 1zhcA17 GLU 8 HB3 -0.05 0.14 0.10 -0.04 1.99 2.14 1zhcA17 GLU 8 HG2 0.01 0.01 0.06 -0.04 2.34 2.38 1zhcA17 GLU 8 HG3 -0.06 -0.01 0.10 -0.04 2.34 2.34 1zhcA17 ILE 9 H -0.14 -0.05 -0.57 -0.55 8.25 6.93 1zhcA17 ILE 9 HA -0.16 0.14 0.59 -0.75 4.18 4.00 1zhcA17 ILE 9 HB -0.25 0.22 -0.03 -0.04 1.89 1.79 1zhcA17 ILE 9 HG12 -0.36 -0.02 0.00 -0.04 1.49 1.07 1zhcA17 ILE 9 HG13 -0.45 -0.10 0.13 -0.04 1.21 0.74 1zhcA17 ILE 9 HG23 -0.19 -0.01 -0.08 -0.04 0.93 0.62 1zhcA17 ILE 9 HD13 -1.65 -0.02 0.08 -0.04 0.88 -0.75 1zhcA17 SER 10 H -0.10 0.09 -0.58 -0.55 8.46 7.32 1zhcA17 SER 10 HA -0.04 0.15 0.70 -0.75 4.49 4.54 1zhcA17 SER 10 HB2 -0.03 0.00 0.12 -0.04 3.95 4.00 1zhcA17 SER 10 HB3 -0.05 0.08 0.07 -0.04 3.93 3.99 1zhcA17 VAL 11 H -0.12 0.10 -0.46 -0.55 8.24 7.20 1zhcA17 VAL 11 HA -0.13 0.20 0.68 -0.75 4.13 4.13 1zhcA17 VAL 11 HB -0.13 0.09 0.15 -0.04 2.12 2.20 1zhcA17 VAL 11 HG13 -0.09 -0.01 -0.03 -0.04 0.97 0.79 1zhcA17 VAL 11 HG23 -0.08 -0.05 0.03 -0.04 0.95 0.81 1zhcA17 LEU 12 H -0.21 0.17 -0.23 -0.55 8.37 7.56 1zhcA17 LEU 12 HA -0.36 0.21 0.62 -0.75 4.35 4.06 1zhcA17 LEU 12 HB2 -0.33 0.03 0.04 -0.04 1.64 1.34 1zhcA17 LEU 12 HB3 -0.86 -0.02 0.01 -0.04 1.64 0.73 1zhcA17 LEU 12 HG -0.29 0.05 0.18 -0.04 1.64 1.54 1zhcA17 LEU 12 HD13 -0.27 -0.06 0.07 -0.04 0.93 0.62 1zhcA17 LEU 12 HD23 -0.67 -0.00 -0.07 -0.04 0.89 0.11 1zhcA17 LYS 13 H -0.15 0.23 -0.12 -0.55 8.42 7.83 1zhcA17 LYS 13 HA -0.01 0.00 0.50 -0.75 4.32 4.06 1zhcA17 LYS 13 HB2 0.02 -0.04 0.15 -0.04 1.87 1.96 1zhcA17 LYS 13 HB3 -0.02 0.58 0.25 -0.04 1.79 2.56 1zhcA17 LYS 13 HG2 0.41 -0.08 -0.08 -0.04 1.46 1.66 1zhcA17 LYS 13 HG3 0.29 -0.04 0.01 -0.04 1.46 1.68 1zhcA17 LYS 13 HD2 0.11 0.03 -0.26 -0.04 1.69 1.52 1zhcA17 LYS 13 HD3 0.67 -0.04 -0.11 -0.04 1.68 2.16 1zhcA17 LYS 13 HE2 0.05 0.05 0.04 -0.04 2.99 3.08 1zhcA17 LYS 13 HE3 0.07 -0.04 -0.10 -0.04 2.99 2.88 1zhcA17 ALA 14 H -0.19 0.11 -0.53 -0.55 8.40 7.25 1zhcA17 ALA 14 HA -0.73 0.06 0.42 -0.75 4.34 3.34 1zhcA17 ALA 14 HB3 -0.17 0.01 0.10 -0.04 1.41 1.30 1zhcA17 ASN 15 H -0.40 0.08 -0.99 -0.55 8.53 6.67 1zhcA17 ASN 15 HA -1.01 0.11 0.46 -0.75 4.76 3.56 1zhcA17 ASN 15 HB2 -0.30 -0.07 0.14 -0.04 2.88 2.62 1zhcA17 ASN 15 HB3 -0.32 0.06 -0.25 -0.04 2.79 2.25 1zhcA17 ASN 15 HD21 -0.15 -0.09 -0.03 -0.04 7.03 6.71 1zhcA17 ASN 15 HD22 -0.13 -0.02 0.05 -0.04 7.74 7.60 1zhcA17 ASN 16 H -0.38 0.11 -0.01 -0.55 8.53 7.69 1zhcA17 ASN 16 HA -0.08 0.21 0.75 -0.75 4.76 4.88 1zhcA17 ASN 16 HB2 -0.02 0.14 0.21 -0.04 2.88 3.16 1zhcA17 ASN 16 HB3 0.11 -0.33 0.02 -0.04 2.79 2.55 1zhcA17 ASN 16 HD21 0.14 -0.16 0.04 -0.04 7.03 7.01 1zhcA17 ASN 16 HD22 0.26 0.04 0.00 -0.04 7.74 8.00 1zhcA17 PRO 17 HA 0.11 0.15 0.41 -0.51 4.44 4.59 1zhcA17 PRO 17 HB2 0.04 -0.00 0.06 -0.04 2.28 2.34 1zhcA17 PRO 17 HB3 0.04 0.07 0.12 -0.04 2.02 2.21 1zhcA17 PRO 17 HG2 0.04 0.05 0.12 -0.04 2.03 2.20 1zhcA17 PRO 17 HG3 0.02 0.11 0.13 -0.04 2.03 2.25 1zhcA17 PRO 17 HD2 0.10 0.04 0.25 -0.04 3.68 4.02 1zhcA17 PRO 17 HD3 0.03 0.28 0.31 -0.04 3.65 4.22 1zhcA17 HIS 18 H 0.21 0.19 -0.12 -0.55 8.41 8.14 1zhcA17 HIS 18 HA 0.09 0.13 0.51 -0.75 4.63 4.60 1zhcA17 HIS 18 HB2 0.07 0.05 0.10 -0.04 3.26 3.44 1zhcA17 HIS 18 HB3 0.08 0.04 -0.05 -0.04 3.20 3.22 1zhcA17 HIS 18 HD2 0.04 -0.11 0.16 -0.04 6.97 7.02 1zhcA17 HIS 18 HE1 0.02 0.04 0.01 -0.04 7.75 7.77 1zhcA17 PHE 19 H 0.36 0.21 -0.64 -0.55 8.34 7.71 1zhcA17 PHE 19 HA 0.14 -0.08 0.34 -0.75 4.62 4.26 1zhcA17 PHE 19 HB2 -0.03 0.25 0.21 -0.04 3.15 3.54 1zhcA17 PHE 19 HB3 -0.04 -0.02 0.20 -0.04 3.06 3.17 1zhcA17 PHE 19 HD2 -0.65 0.06 -0.02 -0.04 7.28 6.64 1zhcA17 PHE 19 HE2 -0.27 -0.01 -0.10 -0.04 7.38 6.96 1zhcA17 PHE 19 HZ -0.03 -0.02 -0.09 -0.04 7.32 7.15 1zhcA17 ASP 20 H 0.36 0.36 -0.55 -0.55 8.40 8.03 1zhcA17 ASP 20 HA -0.43 0.07 0.31 -0.75 4.63 3.83 1zhcA17 ASP 20 HB2 0.12 0.09 0.14 -0.04 2.71 3.02 1zhcA17 ASP 20 HB3 0.02 -0.01 -0.02 -0.04 2.70 2.65 1zhcA17 LYS 21 H 0.09 0.27 -0.16 -0.55 8.42 8.06 1zhcA17 LYS 21 HA -0.02 0.15 0.77 -0.75 4.32 4.47 1zhcA17 LYS 21 HB2 0.15 0.03 0.18 -0.04 1.87 2.19 1zhcA17 LYS 21 HB3 0.04 0.01 -0.01 -0.04 1.79 1.78 1zhcA17 LYS 21 HG2 0.04 0.01 0.02 -0.04 1.46 1.49 1zhcA17 LYS 21 HG3 0.02 0.03 -0.01 -0.04 1.46 1.46 1zhcA17 LYS 21 HD2 0.08 -0.03 0.02 -0.04 1.69 1.72 1zhcA17 LYS 21 HD3 0.08 0.01 0.02 -0.04 1.68 1.75 1zhcA17 LYS 21 HE2 0.02 0.01 -0.04 -0.04 2.99 2.94 1zhcA17 LYS 21 HE3 0.03 0.02 -0.02 -0.04 2.99 2.98 1zhcA17 ILE 22 H 0.04 0.61 0.18 -0.55 8.25 8.53 1zhcA17 ILE 22 HA -0.05 0.05 0.44 -0.75 4.18 3.87 1zhcA17 ILE 22 HB 0.02 -0.02 -0.16 -0.04 1.89 1.69 1zhcA17 ILE 22 HG12 -0.35 -0.01 0.02 -0.04 1.49 1.12 1zhcA17 ILE 22 HG13 -0.30 0.19 0.10 -0.04 1.21 1.17 1zhcA17 ILE 22 HG23 -0.08 0.01 -0.09 -0.04 0.93 0.73 1zhcA17 ILE 22 HD13 -0.77 -0.01 -0.05 -0.04 0.88 0.01 1zhcA17 PHE 23 H 0.10 0.44 -0.07 -0.55 8.34 8.26 1zhcA17 PHE 23 HA 0.06 0.07 0.74 -0.75 4.62 4.74 1zhcA17 PHE 23 HB2 0.19 -0.03 0.14 -0.04 3.15 3.41 1zhcA17 PHE 23 HB3 -0.44 0.27 0.11 -0.04 3.06 2.97 1zhcA17 PHE 23 HD2 -0.24 -0.01 -0.14 -0.04 7.28 6.85 1zhcA17 PHE 23 HE2 0.07 -0.01 -0.06 -0.04 7.38 7.33 1zhcA17 PHE 23 HZ 0.07 -0.00 -0.01 -0.04 7.32 7.33 1zhcA17 GLU 24 H -0.10 0.34 -0.29 -0.55 8.60 8.00 1zhcA17 GLU 24 HA -0.27 0.07 0.53 -0.75 4.29 3.87 1zhcA17 GLU 24 HB2 -0.16 0.10 0.24 -0.04 2.09 2.23 1zhcA17 GLU 24 HB3 -0.10 0.05 0.32 -0.04 1.99 2.22 1zhcA17 GLU 24 HG2 -0.10 -0.10 -0.02 -0.04 2.34 2.08 1zhcA17 GLU 24 HG3 -0.09 -0.02 0.06 -0.04 2.34 2.26 1zhcA17 LYS 25 H -0.07 0.62 -0.05 -0.55 8.42 8.37 1zhcA17 LYS 25 HA -0.06 0.07 0.51 -0.75 4.32 4.07 1zhcA17 LYS 25 HB2 -0.03 0.13 0.16 -0.04 1.87 2.08 1zhcA17 LYS 25 HB3 -0.03 -0.05 0.05 -0.04 1.79 1.72 1zhcA17 LYS 25 HG2 -0.03 0.09 0.15 -0.04 1.46 1.62 1zhcA17 LYS 25 HG3 -0.02 -0.04 0.04 -0.04 1.46 1.39 1zhcA17 LYS 25 HD2 -0.03 -0.03 0.05 -0.04 1.69 1.64 1zhcA17 LYS 25 HD3 -0.04 -0.00 -0.03 -0.04 1.68 1.56 1zhcA17 LYS 25 HE2 -0.02 0.01 0.00 -0.04 2.99 2.93 1zhcA17 LYS 25 HE3 -0.02 -0.00 0.01 -0.04 2.99 2.95 1zhcA17 HIS 26 H -0.02 0.24 -0.43 -0.55 8.41 7.65 1zhcA17 HIS 26 HA -0.10 0.06 0.58 -0.75 4.63 4.42 1zhcA17 HIS 26 HB2 -0.07 0.09 0.25 -0.04 3.26 3.49 1zhcA17 HIS 26 HB3 -0.13 0.05 0.28 -0.04 3.20 3.36 1zhcA17 HIS 26 HD2 -0.00 0.00 -0.01 -0.04 6.97 6.91 1zhcA17 HIS 26 HE1 -0.04 -0.04 -0.04 -0.04 7.75 7.58 1zhcA17 ASN 27 H -0.39 0.62 -0.15 -0.55 8.53 8.07 1zhcA17 ASN 27 HA -0.51 0.01 0.46 -0.75 4.76 3.96 1zhcA17 ASN 27 HB2 -1.37 0.07 0.18 -0.04 2.88 1.71 1zhcA17 ASN 27 HB3 -0.62 0.04 0.13 -0.04 2.79 2.30 1zhcA17 ASN 27 HD21 -0.44 -0.01 0.02 -0.04 7.03 6.56 1zhcA17 ASN 27 HD22 -0.14 -0.02 0.01 -0.04 7.74 7.55 1zhcA17 GLN 28 H -0.21 0.34 -0.48 -0.55 8.47 7.57 1zhcA17 GLN 28 HA -0.12 0.08 0.55 -0.75 4.36 4.11 1zhcA17 GLN 28 HB2 -0.11 0.11 0.16 -0.04 2.15 2.26 1zhcA17 GLN 28 HB3 -0.09 0.01 0.17 -0.04 2.02 2.08 1zhcA17 GLN 28 HG2 -0.06 -0.01 -0.00 -0.04 2.40 2.29 1zhcA17 GLN 28 HG3 -0.06 -0.05 -0.13 -0.04 2.39 2.11 1zhcA17 GLN 28 HE21 -0.06 -0.09 0.23 -0.04 6.97 7.01 1zhcA17 GLN 28 HE22 -0.05 0.01 0.04 -0.04 7.69 7.65 1zhcA17 LEU 29 H -0.11 0.37 -0.29 -0.55 8.37 7.80 1zhcA17 LEU 29 HA -0.05 0.07 0.59 -0.75 4.35 4.20 1zhcA17 LEU 29 HB2 -0.03 0.25 0.30 -0.04 1.64 2.12 1zhcA17 LEU 29 HB3 -0.02 -0.04 -0.00 -0.04 1.64 1.54 1zhcA17 LEU 29 HG -0.03 -0.05 0.06 -0.04 1.64 1.57 1zhcA17 LEU 29 HD13 -0.02 -0.01 0.06 -0.04 0.93 0.92 1zhcA17 LEU 29 HD23 -0.02 -0.01 0.04 -0.04 0.89 0.85 1zhcA17 ASP 30 H -0.18 0.75 -0.01 -0.55 8.40 8.42 1zhcA17 ASP 30 HA -0.08 -0.02 0.38 -0.75 4.63 4.16 1zhcA17 ASP 30 HB2 -0.41 0.16 0.15 -0.04 2.71 2.57 1zhcA17 ASP 30 HB3 -0.28 0.07 0.03 -0.04 2.70 2.48 1zhcA17 ASP 31 H -0.13 0.17 -0.97 -0.55 8.40 6.93 1zhcA17 ASP 31 HA -0.07 0.07 0.60 -0.75 4.63 4.48 1zhcA17 ASP 31 HB2 -0.10 0.17 0.20 -0.04 2.71 2.94 1zhcA17 ASP 31 HB3 -0.06 -0.05 0.01 -0.04 2.70 2.56 1zhcA17 ASP 32 H -0.06 0.31 -0.25 -0.55 8.40 7.86 1zhcA17 ASP 32 HA -0.03 0.08 0.63 -0.75 4.63 4.55 1zhcA17 ASP 32 HB2 -0.04 0.12 0.30 -0.04 2.71 3.05 1zhcA17 ASP 32 HB3 -0.02 -0.07 0.03 -0.04 2.70 2.60 1zhcA17 ILE 33 H -0.04 0.72 0.00 -0.55 8.25 8.39 1zhcA17 ILE 33 HA -0.01 0.03 0.43 -0.75 4.18 3.88 1zhcA17 ILE 33 HB -0.01 -0.04 -0.04 -0.04 1.89 1.77 1zhcA17 ILE 33 HG12 -0.05 0.17 0.17 -0.04 1.49 1.75 1zhcA17 ILE 33 HG13 -0.02 0.01 -0.28 -0.04 1.21 0.88 1zhcA17 ILE 33 HG23 -0.02 -0.01 -0.23 -0.04 0.93 0.62 1zhcA17 ILE 33 HD13 -0.02 -0.01 -0.02 -0.04 0.88 0.80 1zhcA17 LYS 34 H -0.03 0.35 -0.39 -0.55 8.42 7.79 1zhcA17 LYS 34 HA -0.01 0.08 0.53 -0.75 4.32 4.16 1zhcA17 LYS 34 HB2 -0.02 -0.02 0.04 -0.04 1.87 1.82 1zhcA17 LYS 34 HB3 -0.03 0.06 0.12 -0.04 1.79 1.90 1zhcA17 LYS 34 HG2 -0.04 0.06 0.25 -0.04 1.46 1.68 1zhcA17 LYS 34 HG3 -0.03 0.05 0.01 -0.04 1.46 1.45 1zhcA17 LYS 34 HD2 -0.03 -0.05 0.01 -0.04 1.69 1.58 1zhcA17 LYS 34 HD3 -0.05 0.02 0.03 -0.04 1.68 1.65 1zhcA17 LYS 34 HE2 -0.04 0.01 0.09 -0.04 2.99 3.01 1zhcA17 LYS 34 HE3 -0.02 -0.02 0.00 -0.04 2.99 2.90 1zhcA17 THR 35 H -0.02 0.36 -0.28 -0.55 8.28 7.79 1zhcA17 THR 35 HA -0.01 0.06 0.44 -0.75 4.39 4.12 1zhcA17 THR 35 HB -0.02 0.04 0.20 -0.04 4.32 4.50 1zhcA17 THR 35 HG23 -0.01 -0.02 0.01 -0.04 1.22 1.16 1zhcA17 ALA 36 H -0.01 0.39 -0.48 -0.55 8.40 7.75 1zhcA17 ALA 36 HA -0.00 0.03 0.61 -0.75 4.34 4.23 1zhcA17 ALA 36 HB3 -0.00 0.06 0.07 -0.04 1.41 1.50 1zhcA17 GLU 37 H -0.01 0.27 -0.37 -0.55 8.60 7.94 1zhcA17 GLU 37 HA -0.00 0.01 0.56 -0.75 4.29 4.10 1zhcA17 GLU 37 HB2 -0.01 0.15 0.30 -0.04 2.09 2.50 1zhcA17 GLU 37 HB3 -0.00 -0.01 -0.01 -0.04 1.99 1.93 1zhcA17 GLU 37 HG2 0.00 -0.06 0.06 -0.04 2.34 2.31 1zhcA17 GLU 37 HG3 0.00 0.05 0.06 -0.04 2.34 2.41 1zhcA17 GLN 38 H -0.01 0.32 -0.33 -0.55 8.47 7.90 1zhcA17 GLN 38 HA -0.00 0.04 0.37 -0.75 4.36 4.01 1zhcA17 GLN 38 HB2 -0.01 0.15 0.13 -0.04 2.15 2.38 1zhcA17 GLN 38 HB3 -0.01 -0.03 -0.03 -0.04 2.02 1.92 1zhcA17 GLN 38 HG2 -0.01 -0.04 0.04 -0.04 2.40 2.35 1zhcA17 GLN 38 HG3 -0.01 0.17 0.04 -0.04 2.39 2.55 1zhcA17 GLN 38 HE21 -0.01 0.01 -0.24 -0.04 6.97 6.68 1zhcA17 GLN 38 HE22 -0.01 -0.02 -0.02 -0.04 7.69 7.59 1zhcA17 GLN 39 H -0.00 0.03 -0.31 -0.55 8.47 7.63 1zhcA17 GLN 39 HA -0.00 0.25 0.87 -0.75 4.36 4.72 1zhcA17 GLN 39 HB2 -0.00 0.01 0.01 -0.04 2.15 2.13 1zhcA17 GLN 39 HB3 -0.00 0.01 -0.08 -0.04 2.02 1.91 1zhcA17 GLN 39 HG2 -0.00 -0.17 -0.20 -0.04 2.40 1.99 1zhcA17 GLN 39 HG3 -0.00 0.01 -0.06 -0.04 2.39 2.29 1zhcA17 GLN 39 HE21 -0.00 -0.22 0.21 -0.04 6.97 6.92 1zhcA17 GLN 39 HE22 -0.01 0.34 0.23 -0.04 7.69 8.22 1zhcA17 ASN 40 H -0.00 0.18 -0.04 -0.55 8.53 8.12 1zhcA17 ASN 40 HA 0.00 0.14 0.39 -0.75 4.76 4.53 1zhcA17 ASN 40 HB2 -0.00 0.27 -0.36 -0.04 2.88 2.74 1zhcA17 ASN 40 HB3 0.00 -0.15 0.20 -0.04 2.79 2.80 1zhcA17 ASN 40 HD21 0.00 0.01 -0.01 -0.04 7.03 6.99 1zhcA17 ASN 40 HD22 0.00 -0.13 -0.01 -0.04 7.74 7.56 1zhcA17 ALA 41 H -0.00 0.15 0.02 -0.55 8.40 8.02 1zhcA17 ALA 41 HA -0.00 0.11 0.26 -0.75 4.34 3.95 1zhcA17 ALA 41 HB3 -0.00 0.00 0.07 -0.04 1.41 1.44 1zhcA17 SER 42 H -0.00 0.04 -0.67 -0.55 8.46 7.28 1zhcA17 SER 42 HA -0.00 0.17 0.58 -0.75 4.49 4.48 1zhcA17 SER 42 HB2 -0.01 -0.00 -0.14 -0.04 3.95 3.76 1zhcA17 SER 42 HB3 -0.01 -0.23 -0.00 -0.04 3.93 3.64 1zhcA17 ASP 43 H -0.00 0.32 0.13 -0.55 8.40 8.29 1zhcA17 ASP 43 HA 0.00 0.12 0.39 -0.75 4.63 4.40 1zhcA17 ASP 43 HB2 -0.00 0.09 0.19 -0.04 2.71 2.94 1zhcA17 ASP 43 HB3 0.00 0.00 0.07 -0.04 2.70 2.73 1zhcA17 ALA 44 H -0.01 0.15 -0.12 -0.55 8.40 7.87 1zhcA17 ALA 44 HA 0.00 0.10 0.37 -0.75 4.34 4.06 1zhcA17 ALA 44 HB3 -0.04 0.04 0.04 -0.04 1.41 1.41 1zhcA17 GLU 45 H -0.00 0.10 -0.64 -0.55 8.60 7.52 1zhcA17 GLU 45 HA 0.01 0.10 0.54 -0.75 4.29 4.18 1zhcA17 GLU 45 HB2 -0.01 -0.06 0.05 -0.04 2.09 2.03 1zhcA17 GLU 45 HB3 0.00 0.06 0.10 -0.04 1.99 2.11 1zhcA17 GLU 45 HG2 0.00 0.00 -0.05 -0.04 2.34 2.26 1zhcA17 GLU 45 HG3 0.02 -0.02 0.04 -0.04 2.34 2.33 1zhcA17 VAL 46 H 0.01 0.75 0.11 -0.55 8.24 8.56 1zhcA17 VAL 46 HA 0.02 0.06 0.50 -0.75 4.13 3.96 1zhcA17 VAL 46 HB 0.01 0.06 0.03 -0.04 2.12 2.18 1zhcA17 VAL 46 HG13 0.01 0.01 -0.02 -0.04 0.97 0.92 1zhcA17 VAL 46 HG23 0.00 0.03 -0.10 -0.04 0.95 0.84 1zhcA17 SER 47 H 0.04 0.48 -0.28 -0.55 8.46 8.15 1zhcA17 SER 47 HA 0.03 0.08 0.61 -0.75 4.49 4.46 1zhcA17 SER 47 HB2 0.03 0.15 0.06 -0.04 3.95 4.14 1zhcA17 SER 47 HB3 0.05 0.02 -0.00 -0.04 3.93 3.96 1zhcA17 HIS 48 H 0.13 0.26 -0.39 -0.55 8.41 7.86 1zhcA17 HIS 48 HA -0.00 0.09 0.58 -0.75 4.63 4.55 1zhcA17 HIS 48 HB2 -0.00 0.35 0.26 -0.04 3.26 3.83 1zhcA17 HIS 48 HB3 -0.00 0.03 0.04 -0.04 3.20 3.22 1zhcA17 HIS 48 HD2 -0.00 -0.00 -0.02 -0.04 6.97 6.90 1zhcA17 HIS 48 HE1 -0.00 -0.00 0.01 -0.04 7.75 7.71 1zhcA17 MET 49 H 0.07 0.34 -0.17 -0.55 8.47 8.16 1zhcA17 MET 49 HA -0.01 0.09 0.45 -0.75 4.52 4.30 1zhcA17 MET 49 HB2 0.01 0.08 0.08 -0.04 2.15 2.29 1zhcA17 MET 49 HB3 -0.00 -0.03 0.01 -0.04 2.03 1.97 1zhcA17 MET 49 HG2 0.05 0.03 0.08 -0.04 2.63 2.76 1zhcA17 MET 49 HG3 0.02 0.02 -0.00 -0.04 2.56 2.56 1zhcA17 MET 49 HE3 0.03 0.00 -0.03 -0.04 2.10 2.07 1zhcA17 LYS 50 H 0.01 0.30 -0.36 -0.55 8.42 7.81 1zhcA17 LYS 50 HA 0.00 0.05 0.45 -0.75 4.32 4.07 1zhcA17 LYS 50 HB2 0.01 0.12 0.07 -0.04 1.87 2.03 1zhcA17 LYS 50 HB3 0.01 -0.05 0.06 -0.04 1.79 1.77 1zhcA17 LYS 50 HG2 0.01 0.02 0.14 -0.04 1.46 1.58 1zhcA17 LYS 50 HG3 0.01 0.05 0.12 -0.04 1.46 1.60 1zhcA17 LYS 50 HD2 0.01 -0.07 0.03 -0.04 1.69 1.62 1zhcA17 LYS 50 HD3 0.00 -0.02 -0.00 -0.04 1.68 1.63 1zhcA17 LYS 50 HE2 0.01 0.02 -0.01 -0.04 2.99 2.97 1zhcA17 LYS 50 HE3 0.01 0.01 -0.01 -0.04 2.99 2.96 1zhcA17 LYS 51 H -0.03 0.32 -0.41 -0.55 8.42 7.75 1zhcA17 LYS 51 HA -0.02 0.02 0.37 -0.75 4.32 3.92 1zhcA17 LYS 51 HB2 -0.11 0.16 0.19 -0.04 1.87 2.07 1zhcA17 LYS 51 HB3 -0.13 -0.00 -0.03 -0.04 1.79 1.60 1zhcA17 LYS 51 HG2 -0.03 -0.05 0.08 -0.04 1.46 1.42 1zhcA17 LYS 51 HG3 -0.01 0.02 0.08 -0.04 1.46 1.51 1zhcA17 LYS 51 HD2 -0.04 0.03 0.06 -0.04 1.69 1.70 1zhcA17 LYS 51 HD3 -0.05 -0.02 0.02 -0.04 1.68 1.59 1zhcA17 LYS 51 HE2 0.01 -0.02 0.01 -0.04 2.99 2.95 1zhcA17 LYS 51 HE3 0.03 0.01 0.02 -0.04 2.99 3.00 1zhcA17 GLN 52 H -0.05 0.30 -0.67 -0.55 8.47 7.50 1zhcA17 GLN 52 HA -0.05 0.06 0.54 -0.75 4.36 4.16 1zhcA17 GLN 52 HB2 -0.03 0.23 0.10 -0.04 2.15 2.42 1zhcA17 GLN 52 HB3 -0.03 -0.06 0.10 -0.04 2.02 2.00 1zhcA17 GLN 52 HG2 -0.12 -0.02 -0.02 -0.04 2.40 2.20 1zhcA17 GLN 52 HG3 -0.07 0.03 0.06 -0.04 2.39 2.37 1zhcA17 GLN 52 HE21 -0.05 -0.03 0.01 -0.04 6.97 6.86 1zhcA17 GLN 52 HE22 -0.04 -0.00 -0.00 -0.04 7.69 7.60 1zhcA17 LYS 53 H -0.00 0.40 -0.35 -0.55 8.42 7.91 1zhcA17 LYS 53 HA 0.10 0.06 0.46 -0.75 4.32 4.18 1zhcA17 LYS 53 HB2 0.02 0.00 0.26 -0.04 1.87 2.12 1zhcA17 LYS 53 HB3 0.03 -0.04 0.21 -0.04 1.79 1.94 1zhcA17 LYS 53 HG2 0.14 -0.04 0.00 -0.04 1.46 1.53 1zhcA17 LYS 53 HG3 0.04 -0.00 0.03 -0.04 1.46 1.48 1zhcA17 LYS 53 HD2 0.04 -0.02 -0.07 -0.04 1.69 1.61 1zhcA17 LYS 53 HD3 0.05 0.00 -0.03 -0.04 1.68 1.66 1zhcA17 LYS 53 HE2 0.02 0.01 -0.01 -0.04 2.99 2.97 1zhcA17 LYS 53 HE3 0.02 -0.01 0.05 -0.04 2.99 3.01 1zhcA17 LEU 54 H 0.00 0.45 0.05 -0.55 8.37 8.32 1zhcA17 LEU 54 HA -0.00 0.04 0.37 -0.75 4.35 4.00 1zhcA17 LEU 54 HB2 0.01 0.02 0.11 -0.04 1.64 1.74 1zhcA17 LEU 54 HB3 -0.00 0.10 0.05 -0.04 1.64 1.75 1zhcA17 LEU 54 HG 0.01 -0.05 0.08 -0.04 1.64 1.63 1zhcA17 LEU 54 HD13 0.02 0.00 0.02 -0.04 0.93 0.93 1zhcA17 LEU 54 HD23 0.01 0.01 -0.04 -0.04 0.89 0.83 1zhcA17 LYS 55 H -0.03 0.19 -0.80 -0.55 8.42 7.22 1zhcA17 LYS 55 HA -0.03 0.09 0.62 -0.75 4.32 4.24 1zhcA17 LYS 55 HB2 -0.04 0.30 0.22 -0.04 1.87 2.31 1zhcA17 LYS 55 HB3 -0.04 0.04 0.04 -0.04 1.79 1.79 1zhcA17 LYS 55 HG2 -0.03 -0.05 0.07 -0.04 1.46 1.41 1zhcA17 LYS 55 HG3 -0.03 0.01 0.03 -0.04 1.46 1.44 1zhcA17 LYS 55 HD2 -0.03 -0.01 -0.00 -0.04 1.69 1.61 1zhcA17 LYS 55 HD3 -0.04 0.02 -0.00 -0.04 1.68 1.62 1zhcA17 LYS 55 HE2 -0.03 -0.00 -0.03 -0.04 2.99 2.88 1zhcA17 LYS 55 HE3 -0.03 -0.03 -0.00 -0.04 2.99 2.89 1zhcA17 LEU 56 H -0.05 0.77 0.03 -0.55 8.37 8.58 1zhcA17 LEU 56 HA -0.12 0.00 0.53 -0.75 4.35 4.00 1zhcA17 LEU 56 HB2 0.06 0.09 0.27 -0.04 1.64 2.02 1zhcA17 LEU 56 HB3 -0.09 -0.11 0.21 -0.04 1.64 1.61 1zhcA17 LEU 56 HG -0.02 -0.00 0.14 -0.04 1.64 1.72 1zhcA17 LEU 56 HD13 0.06 -0.03 -0.05 -0.04 0.93 0.87 1zhcA17 LEU 56 HD23 -0.00 -0.02 -0.08 -0.04 0.89 0.75 1zhcA17 LYS 57 H -0.13 0.21 -0.76 -0.55 8.42 7.18 1zhcA17 LYS 57 HA -0.35 0.08 0.67 -0.75 4.32 3.97 1zhcA17 LYS 57 HB2 -0.08 0.04 -0.01 -0.04 1.87 1.78 1zhcA17 LYS 57 HB3 -0.05 0.10 0.11 -0.04 1.79 1.91 1zhcA17 LYS 57 HG2 -0.08 -0.09 -0.15 -0.04 1.46 1.10 1zhcA17 LYS 57 HG3 -0.12 -0.01 0.02 -0.04 1.46 1.31 1zhcA17 LYS 57 HD2 0.01 -0.01 -0.03 -0.04 1.69 1.62 1zhcA17 LYS 57 HD3 0.00 0.04 -0.04 -0.04 1.68 1.64 1zhcA17 LYS 57 HE2 -0.16 -0.04 -0.02 -0.04 2.99 2.73 1zhcA17 LYS 57 HE3 0.15 0.01 -0.03 -0.04 2.99 3.08 1zhcA17 ASP 58 H -0.07 0.38 -0.19 -0.55 8.40 7.98 1zhcA17 ASP 58 HA 0.04 0.03 0.44 -0.75 4.63 4.38 1zhcA17 ASP 58 HB2 -0.03 0.19 0.30 -0.04 2.71 3.13 1zhcA17 ASP 58 HB3 -0.02 -0.02 0.01 -0.04 2.70 2.63 1zhcA17 GLU 59 H -0.09 0.31 -0.38 -0.55 8.60 7.89 1zhcA17 GLU 59 HA -0.06 0.09 0.50 -0.75 4.29 4.07 1zhcA17 GLU 59 HB2 -0.12 -0.04 0.02 -0.04 2.09 1.91 1zhcA17 GLU 59 HB3 -0.08 0.04 0.08 -0.04 1.99 1.98 1zhcA17 GLU 59 HG2 -0.15 -0.02 0.04 -0.04 2.34 2.17 1zhcA17 GLU 59 HG3 -0.14 0.05 0.03 -0.04 2.34 2.24 1zhcA17 ILE 60 H -0.14 0.29 -0.23 -0.55 8.25 7.62 1zhcA17 ILE 60 HA -0.03 0.04 0.50 -0.75 4.18 3.93 1zhcA17 ILE 60 HB -0.18 0.07 0.21 -0.04 1.89 1.95 1zhcA17 ILE 60 HG12 -0.19 0.15 0.13 -0.04 1.49 1.55 1zhcA17 ILE 60 HG13 -0.01 0.00 0.07 -0.04 1.21 1.23 1zhcA17 ILE 60 HG23 -0.02 -0.02 0.00 -0.04 0.93 0.85 1zhcA17 ILE 60 HD13 0.14 -0.04 -0.09 -0.04 0.88 0.85 1zhcA17 HIS 61 H -0.01 0.82 -0.07 -0.55 8.41 8.61 1zhcA17 HIS 61 HA -0.16 0.04 0.54 -0.75 4.63 4.29 1zhcA17 HIS 61 HB2 -0.14 0.06 0.10 -0.04 3.26 3.25 1zhcA17 HIS 61 HB3 -0.06 0.02 0.09 -0.04 3.20 3.20 1zhcA17 HIS 61 HD2 -0.18 -0.04 0.08 -0.04 6.97 6.79 1zhcA17 HIS 61 HE1 0.13 0.01 -0.03 -0.04 7.75 7.82 1zhcA17 SER 62 H -0.01 0.47 -0.26 -0.55 8.46 8.12 1zhcA17 SER 62 HA -0.12 0.00 0.43 -0.75 4.49 4.05 1zhcA17 SER 62 HB2 -0.04 0.05 0.20 -0.04 3.95 4.11 1zhcA17 SER 62 HB3 -0.03 0.04 0.24 -0.04 3.93 4.13 1zhcA17 MET 63 H -0.02 0.32 -0.59 -0.55 8.47 7.63 1zhcA17 MET 63 HA 0.05 0.02 0.38 -0.75 4.52 4.21 1zhcA17 MET 63 HB2 0.00 0.21 0.17 -0.04 2.15 2.48 1zhcA17 MET 63 HB3 -0.02 0.13 0.07 -0.04 2.03 2.18 1zhcA17 MET 63 HG2 0.06 -0.02 -0.13 -0.04 2.63 2.50 1zhcA17 MET 63 HG3 0.10 -0.03 0.03 -0.04 2.56 2.62 1zhcA17 MET 63 HE3 0.03 -0.00 -0.10 -0.04 2.10 1.99 1zhcA17 ILE 64 H -0.02 0.38 -0.27 -0.55 8.25 7.80 1zhcA17 ILE 64 HA 0.04 0.02 0.43 -0.75 4.18 3.92 1zhcA17 ILE 64 HB -0.00 0.20 0.11 -0.04 1.89 2.15 1zhcA17 ILE 64 HG12 -0.09 -0.02 -0.17 -0.04 1.49 1.17 1zhcA17 ILE 64 HG13 -0.09 -0.06 0.04 -0.04 1.21 1.06 1zhcA17 ILE 64 HG23 0.03 -0.02 -0.02 -0.04 0.93 0.88 1zhcA17 ILE 64 HD13 -0.06 0.02 0.10 -0.04 0.88 0.89 1zhcA17 ILE 65 H -0.04 0.37 -0.41 -0.55 8.25 7.61 1zhcA17 ILE 65 HA -0.01 0.01 0.42 -0.75 4.18 3.84 1zhcA17 ILE 65 HB -0.04 0.24 0.19 -0.04 1.89 2.24 1zhcA17 ILE 65 HG12 -0.19 0.22 0.19 -0.04 1.49 1.67 1zhcA17 ILE 65 HG13 -0.15 -0.03 0.04 -0.04 1.21 1.03 1zhcA17 ILE 65 HG23 -0.03 -0.02 -0.01 -0.04 0.93 0.83 1zhcA17 ILE 65 HD13 -0.21 -0.03 -0.02 -0.04 0.88 0.57 1zhcA17 GLU 66 H 0.04 0.49 -0.15 -0.55 8.60 8.43 1zhcA17 GLU 66 HA 0.02 0.06 0.51 -0.75 4.29 4.12 1zhcA17 GLU 66 HB2 0.06 0.13 0.16 -0.04 2.09 2.39 1zhcA17 GLU 66 HB3 0.04 -0.03 0.05 -0.04 1.99 2.01 1zhcA17 GLU 66 HG2 0.01 -0.01 0.05 -0.04 2.34 2.34 1zhcA17 GLU 66 HG3 0.02 0.03 0.02 -0.04 2.34 2.37 1zhcA17 TYR 67 H 0.15 0.23 -0.59 -0.55 8.29 7.53 1zhcA17 TYR 67 HA -0.00 0.10 0.70 -0.75 4.56 4.61 1zhcA17 TYR 67 HB2 -0.01 0.13 0.17 -0.04 3.06 3.31 1zhcA17 TYR 67 HB3 -0.01 0.01 0.07 -0.04 2.98 3.01 1zhcA17 TYR 67 HD2 -0.01 0.01 -0.03 -0.04 7.15 7.08 1zhcA17 TYR 67 HE2 -0.02 -0.00 0.00 -0.04 6.85 6.79 1zhcA17 ARG 68 H 0.11 0.90 0.16 -0.55 8.46 9.07 1zhcA17 ARG 68 HA 0.08 0.05 0.58 -0.75 4.34 4.30 1zhcA17 ARG 68 HB2 0.06 -0.03 0.10 -0.04 1.90 1.99 1zhcA17 ARG 68 HB3 0.08 0.00 0.12 -0.04 1.80 1.96 1zhcA17 ARG 68 HG2 0.04 -0.04 0.02 -0.04 1.67 1.65 1zhcA17 ARG 68 HG3 0.04 0.18 0.19 -0.04 1.67 2.03 1zhcA17 ARG 68 HD2 0.03 0.01 -0.02 -0.04 3.22 3.20 1zhcA17 ARG 68 HD3 0.04 -0.03 -0.21 -0.04 3.22 2.97 1zhcA17 GLU 69 H 0.03 0.38 -0.24 -0.55 8.60 8.22 1zhcA17 GLU 69 HA 0.01 0.11 0.59 -0.75 4.29 4.24 1zhcA17 GLU 69 HB2 0.01 0.31 0.19 -0.04 2.09 2.55 1zhcA17 GLU 69 HB3 -0.00 0.02 -0.01 -0.04 1.99 1.96 1zhcA17 GLU 69 HG2 0.00 -0.03 0.11 -0.04 2.34 2.38 1zhcA17 GLU 69 HG3 0.01 -0.00 0.04 -0.04 2.34 2.34 1zhcA17 LYS 70 H -0.03 0.15 -0.55 -0.55 8.42 7.43 1zhcA17 LYS 70 HA -0.05 0.16 0.73 -0.75 4.32 4.41 1zhcA17 LYS 70 HB2 -0.09 0.11 0.15 -0.04 1.87 1.99 1zhcA17 LYS 70 HB3 -0.19 0.08 0.24 -0.04 1.79 1.88 1zhcA17 LYS 70 HG2 -0.14 -0.03 -0.22 -0.04 1.46 1.03 1zhcA17 LYS 70 HG3 -0.09 -0.01 0.06 -0.04 1.46 1.37 1zhcA17 LYS 70 HD2 -0.20 0.05 0.05 -0.04 1.69 1.55 1zhcA17 LYS 70 HD3 -0.30 -0.01 0.01 -0.04 1.68 1.33 1zhcA17 LYS 70 HE2 -0.12 -0.01 0.01 -0.04 2.99 2.82 1zhcA17 LYS 70 HE3 -0.09 -0.01 0.01 -0.04 2.99 2.86 1zhcA17 GLN 71 H -0.05 0.50 0.01 -0.55 8.47 8.38 1zhcA17 GLN 71 HA -0.04 0.10 0.55 -0.75 4.36 4.21 1zhcA17 GLN 71 HB2 -0.03 0.07 0.17 -0.04 2.15 2.32 1zhcA17 GLN 71 HB3 0.03 0.05 0.13 -0.04 2.02 2.18 1zhcA17 GLN 71 HG2 0.01 -0.06 0.11 -0.04 2.40 2.41 1zhcA17 GLN 71 HG3 0.01 0.02 0.06 -0.04 2.39 2.43 1zhcA17 GLN 71 HE21 0.04 0.01 -0.00 -0.04 6.97 6.98 1zhcA17 GLN 71 HE22 0.05 -0.01 -0.02 -0.04 7.69 7.67 1zhcA17 LYS 72 H -0.00 0.23 -0.41 -0.55 8.42 7.69 1zhcA17 LYS 72 HA 0.01 0.08 0.72 -0.75 4.32 4.38 1zhcA17 LYS 72 HB2 0.02 -0.01 0.12 -0.04 1.87 1.96 1zhcA17 LYS 72 HB3 0.01 0.11 0.17 -0.04 1.79 2.04 1zhcA17 LYS 72 HG2 0.01 -0.03 0.11 -0.04 1.46 1.51 1zhcA17 LYS 72 HG3 0.02 -0.02 0.04 -0.04 1.46 1.45 1zhcA17 LYS 72 HD2 0.01 0.03 -0.07 -0.04 1.69 1.61 1zhcA17 LYS 72 HD3 0.01 0.01 -0.08 -0.04 1.68 1.58 1zhcA17 LYS 72 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.94 1zhcA17 LYS 72 HE3 0.02 -0.02 -0.01 -0.04 2.99 2.95 1zhcA17 SER 73 H -0.01 0.02 -0.55 -0.55 8.46 7.38 1zhcA17 SER 73 HA -0.01 0.14 0.63 -0.75 4.49 4.50 1zhcA17 SER 73 HB2 -0.01 0.02 0.17 -0.04 3.95 4.10 1zhcA17 SER 73 HB3 -0.02 0.02 0.25 -0.04 3.93 4.14 1zhcA17 GLU 74 H -0.02 0.38 -0.15 -0.55 8.60 8.26 1zhcA17 GLU 74 HA -0.02 0.11 0.62 -0.75 4.29 4.25 1zhcA17 GLU 74 HB2 -0.04 -0.04 0.16 -0.04 2.09 2.13 1zhcA17 GLU 74 HB3 -0.04 -0.05 0.15 -0.04 1.99 2.01 1zhcA17 GLU 74 HG2 -0.03 -0.01 -0.11 -0.04 2.34 2.15 1zhcA17 GLU 74 HG3 -0.02 -0.01 0.06 -0.04 2.34 2.33 1zhcA17 ARG 75 H -0.01 0.11 -0.20 -0.55 8.46 7.81 1zhcA17 ARG 75 HA -0.01 0.13 0.72 -0.75 4.34 4.43 1zhcA17 ARG 75 HB2 -0.01 -0.05 0.24 -0.04 1.90 2.05 1zhcA17 ARG 75 HB3 0.00 -0.05 0.03 -0.04 1.80 1.74 1zhcA17 ARG 75 HG2 -0.01 -0.02 0.02 -0.04 1.67 1.62 1zhcA17 ARG 75 HG3 0.00 -0.06 0.03 -0.04 1.67 1.61 1zhcA17 ARG 75 HD2 0.00 -0.05 0.02 -0.04 3.22 3.16 1zhcA17 ARG 75 HD3 0.00 0.04 0.14 -0.04 3.22 3.36 1zhcA17 ALA 76 H -0.00 -0.04 -0.37 -0.55 8.40 7.45 1zhcA17 ALA 76 HA 0.00 0.15 0.29 -0.75 4.34 4.02 1zhcA17 ALA 76 HB3 0.00 0.02 -0.13 -0.04 1.41 1.26