============================================================================= 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 -13.607 0.443 4.523 -99.200 -91.000 HIS 3 0.900 -11.439 -4.330 12.616 -99.200 -91.000 PHE 5 1.000 -8.481 -1.207 2.608 -99.200 -91.000 HIS 18 0.900 9.115 -5.732 -1.186 -99.200 -91.000 PHE 19 1.000 9.604 -3.703 8.208 -99.200 -91.000 PHE 23 1.000 4.432 -0.005 7.107 -99.200 -91.000 HIS 26 0.900 2.239 4.882 2.935 -99.200 -91.000 HIS 48 0.900 4.382 17.438 -5.378 -99.200 -91.000 HIS 61 0.900 -5.053 -1.118 -1.174 -99.200 -91.000 TYR 67 0.840 0.139 -11.824 3.771 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zhcA2 MET 1 HA -0.04 0.03 0.22 -0.75 4.52 3.98 1zhcA2 MET 1 HB2 0.05 0.03 0.06 -0.04 2.15 2.24 1zhcA2 MET 1 HB3 0.25 -0.04 0.01 -0.04 2.03 2.20 1zhcA2 MET 1 HG2 0.38 0.00 -0.07 -0.04 2.63 2.90 1zhcA2 MET 1 HG3 0.07 0.01 0.03 -0.04 2.56 2.63 1zhcA2 MET 1 HE3 0.02 0.00 0.01 -0.04 2.10 2.10 1zhcA2 PHE 2 H 0.07 0.24 -0.01 -0.55 8.34 8.08 1zhcA2 PHE 2 HA -0.10 0.15 0.86 -0.75 4.62 4.78 1zhcA2 PHE 2 HB2 -0.14 0.04 0.11 -0.04 3.15 3.13 1zhcA2 PHE 2 HB3 -0.14 -0.06 0.16 -0.04 3.06 2.99 1zhcA2 PHE 2 HD2 -0.40 -0.09 -0.21 -0.04 7.28 6.53 1zhcA2 PHE 2 HE2 -0.31 0.00 -0.04 -0.04 7.38 6.99 1zhcA2 PHE 2 HZ -0.17 0.01 -0.02 -0.04 7.32 7.09 1zhcA2 HIS 3 H 0.11 0.25 -0.01 -0.55 8.41 8.20 1zhcA2 HIS 3 HA 0.10 0.26 0.95 -0.75 4.63 5.18 1zhcA2 HIS 3 HB2 0.05 0.09 0.08 -0.04 3.26 3.44 1zhcA2 HIS 3 HB3 0.05 0.02 -0.02 -0.04 3.20 3.21 1zhcA2 HIS 3 HD2 0.03 0.06 -0.01 -0.04 6.97 7.00 1zhcA2 HIS 3 HE1 0.04 0.03 0.01 -0.04 7.75 7.77 1zhcA2 GLU 4 H 0.17 0.19 0.10 -0.55 8.60 8.52 1zhcA2 GLU 4 HA 0.11 0.09 0.55 -0.75 4.29 4.29 1zhcA2 GLU 4 HB2 0.17 0.08 0.06 -0.04 2.09 2.35 1zhcA2 GLU 4 HB3 0.10 0.06 0.12 -0.04 1.99 2.23 1zhcA2 GLU 4 HG2 0.07 0.10 0.02 -0.04 2.34 2.49 1zhcA2 GLU 4 HG3 0.08 0.00 -0.01 -0.04 2.34 2.36 1zhcA2 PHE 5 H 0.36 0.07 -0.66 -0.55 8.34 7.56 1zhcA2 PHE 5 HA 0.10 0.23 0.68 -0.75 4.62 4.87 1zhcA2 PHE 5 HB2 0.17 -0.02 -0.05 -0.04 3.15 3.21 1zhcA2 PHE 5 HB3 0.13 0.09 -0.07 -0.04 3.06 3.16 1zhcA2 PHE 5 HD2 0.05 -0.08 -0.12 -0.04 7.28 7.08 1zhcA2 PHE 5 HE2 -0.05 0.02 -0.03 -0.04 7.38 7.28 1zhcA2 PHE 5 HZ 0.10 0.03 -0.02 -0.04 7.32 7.39 1zhcA2 ARG 6 H 0.24 0.05 -0.20 -0.55 8.46 7.99 1zhcA2 ARG 6 HA 0.12 0.26 0.91 -0.75 4.34 4.88 1zhcA2 ARG 6 HB2 0.15 0.05 -0.02 -0.04 1.90 2.03 1zhcA2 ARG 6 HB3 0.18 0.05 0.10 -0.04 1.80 2.09 1zhcA2 ARG 6 HG2 0.09 -0.01 0.08 -0.04 1.67 1.79 1zhcA2 ARG 6 HG3 0.09 0.04 0.00 -0.04 1.67 1.77 1zhcA2 ARG 6 HD2 0.13 0.01 -0.15 -0.04 3.22 3.16 1zhcA2 ARG 6 HD3 0.07 -0.04 -0.33 -0.04 3.22 2.88 1zhcA2 ASP 7 H 0.15 0.47 0.24 -0.55 8.40 8.71 1zhcA2 ASP 7 HA 0.03 0.20 0.75 -0.75 4.63 4.86 1zhcA2 ASP 7 HB2 0.04 -0.00 0.04 -0.04 2.71 2.75 1zhcA2 ASP 7 HB3 -0.02 0.02 0.08 -0.04 2.70 2.73 1zhcA2 GLU 8 H 0.07 -0.02 -0.13 -0.55 8.60 7.97 1zhcA2 GLU 8 HA -0.06 0.19 0.78 -0.75 4.29 4.45 1zhcA2 GLU 8 HB2 0.04 -0.24 0.30 -0.04 2.09 2.16 1zhcA2 GLU 8 HB3 -0.02 0.14 0.08 -0.04 1.99 2.15 1zhcA2 GLU 8 HG2 -0.05 -0.00 0.10 -0.04 2.34 2.35 1zhcA2 GLU 8 HG3 0.02 -0.01 0.03 -0.04 2.34 2.35 1zhcA2 ILE 9 H 0.03 -0.03 -0.56 -0.55 8.25 7.13 1zhcA2 ILE 9 HA -0.04 0.14 0.65 -0.75 4.18 4.18 1zhcA2 ILE 9 HB 0.04 0.22 -0.02 -0.04 1.89 2.09 1zhcA2 ILE 9 HG12 -0.12 -0.03 -0.01 -0.04 1.49 1.29 1zhcA2 ILE 9 HG13 -0.05 -0.20 0.11 -0.04 1.21 1.04 1zhcA2 ILE 9 HG23 -0.01 -0.02 -0.02 -0.04 0.93 0.84 1zhcA2 ILE 9 HD13 -0.25 -0.06 0.10 -0.04 0.88 0.63 1zhcA2 SER 10 H 0.04 0.11 -0.54 -0.55 8.46 7.52 1zhcA2 SER 10 HA 0.15 0.16 0.70 -0.75 4.49 4.74 1zhcA2 SER 10 HB2 0.04 0.14 0.11 -0.04 3.95 4.20 1zhcA2 SER 10 HB3 0.05 -0.02 0.09 -0.04 3.93 4.01 1zhcA2 VAL 11 H -0.03 0.04 -0.50 -0.55 8.24 7.21 1zhcA2 VAL 11 HA -0.06 0.22 0.70 -0.75 4.13 4.23 1zhcA2 VAL 11 HB -0.07 0.09 0.18 -0.04 2.12 2.27 1zhcA2 VAL 11 HG13 -0.06 -0.01 -0.06 -0.04 0.97 0.80 1zhcA2 VAL 11 HG23 -0.03 -0.05 0.04 -0.04 0.95 0.87 1zhcA2 LEU 12 H -0.16 0.21 -0.14 -0.55 8.37 7.72 1zhcA2 LEU 12 HA -0.26 0.19 0.65 -0.75 4.35 4.18 1zhcA2 LEU 12 HB2 -0.59 0.05 0.01 -0.04 1.64 1.06 1zhcA2 LEU 12 HB3 -1.74 -0.01 0.07 -0.04 1.64 -0.07 1zhcA2 LEU 12 HG -0.30 0.01 0.21 -0.04 1.64 1.51 1zhcA2 LEU 12 HD13 -0.47 -0.02 0.07 -0.04 0.93 0.46 1zhcA2 LEU 12 HD23 -0.32 -0.00 -0.05 -0.04 0.89 0.47 1zhcA2 LYS 13 H -0.05 0.13 -0.21 -0.55 8.42 7.73 1zhcA2 LYS 13 HA 0.10 0.10 0.73 -0.75 4.32 4.50 1zhcA2 LYS 13 HB2 0.05 0.10 0.27 -0.04 1.87 2.25 1zhcA2 LYS 13 HB3 0.20 -0.00 0.04 -0.04 1.79 1.99 1zhcA2 LYS 13 HG2 0.01 -0.09 -0.03 -0.04 1.46 1.32 1zhcA2 LYS 13 HG3 -0.01 0.23 0.15 -0.04 1.46 1.79 1zhcA2 LYS 13 HD2 -0.00 0.04 0.23 -0.04 1.69 1.91 1zhcA2 LYS 13 HD3 0.02 -0.03 0.08 -0.04 1.68 1.71 1zhcA2 LYS 13 HE2 0.13 0.04 0.10 -0.04 2.99 3.21 1zhcA2 LYS 13 HE3 0.07 -0.02 0.00 -0.04 2.99 3.00 1zhcA2 ALA 14 H 0.07 0.05 -0.48 -0.55 8.40 7.49 1zhcA2 ALA 14 HA -0.32 0.10 0.61 -0.75 4.34 3.97 1zhcA2 ALA 14 HB3 -0.19 -0.01 0.13 -0.04 1.41 1.30 1zhcA2 ASN 15 H -0.11 -0.09 -0.83 -0.55 8.53 6.96 1zhcA2 ASN 15 HA -0.49 0.19 0.78 -0.75 4.76 4.48 1zhcA2 ASN 15 HB2 -0.12 0.22 0.02 -0.04 2.88 2.97 1zhcA2 ASN 15 HB3 -0.15 -0.08 0.07 -0.04 2.79 2.59 1zhcA2 ASN 15 HD21 -0.11 -0.04 -0.03 -0.04 7.03 6.81 1zhcA2 ASN 15 HD22 -0.13 -0.05 0.01 -0.04 7.74 7.52 1zhcA2 ASN 16 H -0.05 -0.01 -0.32 -0.55 8.53 7.62 1zhcA2 ASN 16 HA 0.03 0.18 0.59 -0.75 4.76 4.81 1zhcA2 ASN 16 HB2 0.12 0.11 0.31 -0.04 2.88 3.37 1zhcA2 ASN 16 HB3 0.19 -0.26 0.07 -0.04 2.79 2.75 1zhcA2 ASN 16 HD21 0.15 -0.09 -0.02 -0.04 7.03 7.03 1zhcA2 ASN 16 HD22 0.42 -0.06 0.01 -0.04 7.74 8.07 1zhcA2 PRO 17 HA 0.23 0.12 0.33 -0.51 4.44 4.61 1zhcA2 PRO 17 HB2 0.05 -0.00 0.02 -0.04 2.28 2.30 1zhcA2 PRO 17 HB3 0.07 0.05 0.12 -0.04 2.02 2.21 1zhcA2 PRO 17 HG2 0.04 0.04 0.11 -0.04 2.03 2.18 1zhcA2 PRO 17 HG3 0.04 0.09 0.13 -0.04 2.03 2.25 1zhcA2 PRO 17 HD2 0.09 0.06 0.24 -0.04 3.68 4.03 1zhcA2 PRO 17 HD3 0.03 0.29 0.30 -0.04 3.65 4.23 1zhcA2 HIS 18 H 0.26 0.12 -0.54 -0.55 8.41 7.70 1zhcA2 HIS 18 HA 0.11 0.08 0.46 -0.75 4.63 4.52 1zhcA2 HIS 18 HB2 0.11 0.03 0.06 -0.04 3.26 3.43 1zhcA2 HIS 18 HB3 0.12 0.03 -0.06 -0.04 3.20 3.26 1zhcA2 HIS 18 HD2 0.06 0.04 0.01 -0.04 6.97 7.03 1zhcA2 HIS 18 HE1 0.03 0.01 0.02 -0.04 7.75 7.77 1zhcA2 PHE 19 H 0.51 0.77 -0.21 -0.55 8.34 8.85 1zhcA2 PHE 19 HA 0.31 -0.06 0.34 -0.75 4.62 4.46 1zhcA2 PHE 19 HB2 0.25 -0.02 0.11 -0.04 3.15 3.45 1zhcA2 PHE 19 HB3 0.15 0.17 0.04 -0.04 3.06 3.38 1zhcA2 PHE 19 HD2 -0.16 -0.04 -0.12 -0.04 7.28 6.92 1zhcA2 PHE 19 HE2 -0.07 -0.03 -0.08 -0.04 7.38 7.16 1zhcA2 PHE 19 HZ -0.04 -0.03 -0.07 -0.04 7.32 7.14 1zhcA2 ASP 20 H 0.05 0.35 -0.58 -0.55 8.40 7.67 1zhcA2 ASP 20 HA -0.76 0.06 0.32 -0.75 4.63 3.50 1zhcA2 ASP 20 HB2 -0.05 0.14 0.15 -0.04 2.71 2.91 1zhcA2 ASP 20 HB3 -0.12 -0.02 -0.02 -0.04 2.70 2.49 1zhcA2 LYS 21 H 0.04 0.32 -0.08 -0.55 8.42 8.15 1zhcA2 LYS 21 HA 0.00 0.15 0.77 -0.75 4.32 4.48 1zhcA2 LYS 21 HB2 0.04 0.02 0.09 -0.04 1.87 1.97 1zhcA2 LYS 21 HB3 0.15 0.01 0.16 -0.04 1.79 2.07 1zhcA2 LYS 21 HG2 0.07 0.00 -0.07 -0.04 1.46 1.42 1zhcA2 LYS 21 HG3 0.03 -0.04 0.03 -0.04 1.46 1.45 1zhcA2 LYS 21 HD2 0.03 0.01 0.01 -0.04 1.69 1.70 1zhcA2 LYS 21 HD3 0.03 0.00 -0.00 -0.04 1.68 1.67 1zhcA2 LYS 21 HE2 0.01 -0.02 0.03 -0.04 2.99 2.98 1zhcA2 LYS 21 HE3 0.00 0.01 -0.00 -0.04 2.99 2.96 1zhcA2 ILE 22 H 0.16 0.59 0.16 -0.55 8.25 8.61 1zhcA2 ILE 22 HA 0.03 0.05 0.44 -0.75 4.18 3.95 1zhcA2 ILE 22 HB 0.11 0.03 -0.13 -0.04 1.89 1.86 1zhcA2 ILE 22 HG12 -0.00 -0.02 0.02 -0.04 1.49 1.44 1zhcA2 ILE 22 HG13 0.25 0.20 0.07 -0.04 1.21 1.69 1zhcA2 ILE 22 HG23 -0.04 0.01 -0.14 -0.04 0.93 0.71 1zhcA2 ILE 22 HD13 -0.46 0.01 -0.05 -0.04 0.88 0.34 1zhcA2 PHE 23 H 0.19 0.46 -0.17 -0.55 8.34 8.26 1zhcA2 PHE 23 HA 0.08 0.07 0.75 -0.75 4.62 4.77 1zhcA2 PHE 23 HB2 0.13 -0.10 0.25 -0.04 3.15 3.39 1zhcA2 PHE 23 HB3 -0.01 0.02 -0.05 -0.04 3.06 2.98 1zhcA2 PHE 23 HD2 0.11 0.06 0.03 -0.04 7.28 7.44 1zhcA2 PHE 23 HE2 0.01 -0.04 -0.28 -0.04 7.38 7.03 1zhcA2 PHE 23 HZ 0.00 -0.02 -0.06 -0.04 7.32 7.21 1zhcA2 GLU 24 H 0.05 0.32 -0.28 -0.55 8.60 8.14 1zhcA2 GLU 24 HA 0.04 0.05 0.49 -0.75 4.29 4.11 1zhcA2 GLU 24 HB2 -0.08 0.10 0.25 -0.04 2.09 2.32 1zhcA2 GLU 24 HB3 -0.02 0.06 0.31 -0.04 1.99 2.29 1zhcA2 GLU 24 HG2 -0.01 -0.04 -0.06 -0.04 2.34 2.19 1zhcA2 GLU 24 HG3 -0.00 -0.08 0.08 -0.04 2.34 2.29 1zhcA2 LYS 25 H 0.04 0.50 -0.18 -0.55 8.42 8.23 1zhcA2 LYS 25 HA 0.02 0.08 0.54 -0.75 4.32 4.21 1zhcA2 LYS 25 HB2 0.02 0.27 0.20 -0.04 1.87 2.33 1zhcA2 LYS 25 HB3 0.00 -0.03 0.00 -0.04 1.79 1.72 1zhcA2 LYS 25 HG2 0.01 -0.02 0.04 -0.04 1.46 1.44 1zhcA2 LYS 25 HG3 0.00 -0.04 0.07 -0.04 1.46 1.45 1zhcA2 LYS 25 HD2 0.01 0.07 0.07 -0.04 1.69 1.81 1zhcA2 LYS 25 HD3 0.01 -0.03 0.04 -0.04 1.68 1.65 1zhcA2 LYS 25 HE2 0.01 -0.01 -0.06 -0.04 2.99 2.89 1zhcA2 LYS 25 HE3 0.00 0.02 -0.08 -0.04 2.99 2.88 1zhcA2 HIS 26 H 0.09 0.26 -0.34 -0.55 8.41 7.88 1zhcA2 HIS 26 HA -0.05 0.05 0.59 -0.75 4.63 4.46 1zhcA2 HIS 26 HB2 -0.14 0.23 0.26 -0.04 3.26 3.58 1zhcA2 HIS 26 HB3 -0.23 0.02 0.20 -0.04 3.20 3.14 1zhcA2 HIS 26 HD2 -0.25 -0.04 0.07 -0.04 6.97 6.70 1zhcA2 HIS 26 HE1 -0.04 -0.07 -0.03 -0.04 7.75 7.57 1zhcA2 ASN 27 H 0.10 0.71 -0.12 -0.55 8.53 8.68 1zhcA2 ASN 27 HA 0.01 0.00 0.43 -0.75 4.76 4.45 1zhcA2 ASN 27 HB2 0.28 0.07 0.15 -0.04 2.88 3.33 1zhcA2 ASN 27 HB3 0.11 0.04 0.10 -0.04 2.79 3.00 1zhcA2 ASN 27 HD21 0.06 0.03 -0.05 -0.04 7.03 7.03 1zhcA2 ASN 27 HD22 0.04 -0.03 -0.02 -0.04 7.74 7.69 1zhcA2 GLN 28 H 0.06 0.22 -0.68 -0.55 8.47 7.53 1zhcA2 GLN 28 HA 0.03 0.08 0.53 -0.75 4.36 4.24 1zhcA2 GLN 28 HB2 0.02 0.21 0.17 -0.04 2.15 2.51 1zhcA2 GLN 28 HB3 0.02 0.10 0.17 -0.04 2.02 2.27 1zhcA2 GLN 28 HG2 0.00 -0.00 0.01 -0.04 2.40 2.37 1zhcA2 GLN 28 HG3 0.01 -0.07 -0.14 -0.04 2.39 2.15 1zhcA2 GLN 28 HE21 0.01 -0.12 0.20 -0.04 6.97 7.03 1zhcA2 GLN 28 HE22 0.01 0.01 0.04 -0.04 7.69 7.70 1zhcA2 LEU 29 H 0.07 0.39 -0.19 -0.55 8.37 8.10 1zhcA2 LEU 29 HA 0.02 0.05 0.52 -0.75 4.35 4.18 1zhcA2 LEU 29 HB2 0.09 0.16 0.23 -0.04 1.64 2.08 1zhcA2 LEU 29 HB3 0.04 -0.04 -0.08 -0.04 1.64 1.52 1zhcA2 LEU 29 HG -0.02 0.04 -0.02 -0.04 1.64 1.61 1zhcA2 LEU 29 HD13 -0.02 0.01 0.06 -0.04 0.93 0.95 1zhcA2 LEU 29 HD23 0.00 0.00 0.05 -0.04 0.89 0.90 1zhcA2 ASP 30 H 0.10 0.64 -0.05 -0.55 8.40 8.54 1zhcA2 ASP 30 HA 0.05 -0.01 0.37 -0.75 4.63 4.28 1zhcA2 ASP 30 HB2 0.00 0.18 0.13 -0.04 2.71 2.98 1zhcA2 ASP 30 HB3 0.00 0.08 -0.03 -0.04 2.70 2.71 1zhcA2 ASP 31 H 0.03 0.16 -0.97 -0.55 8.40 7.07 1zhcA2 ASP 31 HA 0.02 0.09 0.65 -0.75 4.63 4.63 1zhcA2 ASP 31 HB2 0.02 0.17 0.13 -0.04 2.71 2.99 1zhcA2 ASP 31 HB3 0.02 0.13 0.16 -0.04 2.70 2.97 1zhcA2 ASP 32 H 0.02 0.42 -0.04 -0.55 8.40 8.25 1zhcA2 ASP 32 HA 0.00 0.07 0.57 -0.75 4.63 4.51 1zhcA2 ASP 32 HB2 0.00 0.13 0.29 -0.04 2.71 3.09 1zhcA2 ASP 32 HB3 -0.01 -0.06 0.01 -0.04 2.70 2.61 1zhcA2 ILE 33 H 0.01 0.86 0.02 -0.55 8.25 8.60 1zhcA2 ILE 33 HA 0.01 0.01 0.38 -0.75 4.18 3.82 1zhcA2 ILE 33 HB 0.02 -0.01 -0.05 -0.04 1.89 1.81 1zhcA2 ILE 33 HG12 0.04 -0.02 -0.12 -0.04 1.49 1.34 1zhcA2 ILE 33 HG13 0.02 -0.12 -0.08 -0.04 1.21 1.00 1zhcA2 ILE 33 HG23 0.02 -0.01 -0.21 -0.04 0.93 0.69 1zhcA2 ILE 33 HD13 0.03 0.04 0.01 -0.04 0.88 0.91 1zhcA2 LYS 34 H 0.01 0.29 -0.51 -0.55 8.42 7.66 1zhcA2 LYS 34 HA 0.01 0.07 0.51 -0.75 4.32 4.16 1zhcA2 LYS 34 HB2 0.01 -0.03 0.04 -0.04 1.87 1.85 1zhcA2 LYS 34 HB3 0.01 0.07 0.11 -0.04 1.79 1.94 1zhcA2 LYS 34 HG2 0.01 0.02 0.25 -0.04 1.46 1.69 1zhcA2 LYS 34 HG3 0.01 0.06 0.05 -0.04 1.46 1.54 1zhcA2 LYS 34 HD2 0.01 -0.02 0.05 -0.04 1.69 1.69 1zhcA2 LYS 34 HD3 0.01 -0.04 0.10 -0.04 1.68 1.71 1zhcA2 LYS 34 HE2 0.01 -0.02 -0.06 -0.04 2.99 2.87 1zhcA2 LYS 34 HE3 0.01 -0.03 -0.01 -0.04 2.99 2.93 1zhcA2 THR 35 H 0.01 0.42 -0.22 -0.55 8.28 7.94 1zhcA2 THR 35 HA 0.00 0.05 0.46 -0.75 4.39 4.14 1zhcA2 THR 35 HB 0.00 0.05 0.22 -0.04 4.32 4.55 1zhcA2 THR 35 HG23 0.00 -0.03 0.02 -0.04 1.22 1.17 1zhcA2 ALA 36 H 0.01 0.50 -0.36 -0.55 8.40 7.99 1zhcA2 ALA 36 HA 0.00 0.06 0.69 -0.75 4.34 4.34 1zhcA2 ALA 36 HB3 0.00 0.01 0.05 -0.04 1.41 1.44 1zhcA2 GLU 37 H 0.01 0.29 -0.29 -0.55 8.60 8.06 1zhcA2 GLU 37 HA 0.01 0.01 0.60 -0.75 4.29 4.15 1zhcA2 GLU 37 HB2 0.01 0.05 0.28 -0.04 2.09 2.39 1zhcA2 GLU 37 HB3 0.01 -0.04 0.04 -0.04 1.99 1.96 1zhcA2 GLU 37 HG2 0.01 -0.08 0.04 -0.04 2.34 2.27 1zhcA2 GLU 37 HG3 0.01 0.04 0.09 -0.04 2.34 2.44 1zhcA2 GLN 38 H 0.01 0.34 -0.29 -0.55 8.47 7.98 1zhcA2 GLN 38 HA 0.00 0.04 0.38 -0.75 4.36 4.03 1zhcA2 GLN 38 HB2 0.00 0.13 0.14 -0.04 2.15 2.38 1zhcA2 GLN 38 HB3 0.00 -0.03 -0.06 -0.04 2.02 1.90 1zhcA2 GLN 38 HG2 0.00 -0.04 0.02 -0.04 2.40 2.34 1zhcA2 GLN 38 HG3 0.00 -0.02 0.06 -0.04 2.39 2.39 1zhcA2 GLN 38 HE21 0.01 -0.08 -0.13 -0.04 6.97 6.73 1zhcA2 GLN 38 HE22 0.01 -0.04 -0.02 -0.04 7.69 7.60 1zhcA2 GLN 39 H 0.00 -0.00 -0.36 -0.55 8.47 7.57 1zhcA2 GLN 39 HA 0.00 0.25 0.87 -0.75 4.36 4.73 1zhcA2 GLN 39 HB2 0.00 0.02 0.01 -0.04 2.15 2.14 1zhcA2 GLN 39 HB3 0.00 0.02 -0.09 -0.04 2.02 1.91 1zhcA2 GLN 39 HG2 0.00 -0.16 -0.05 -0.04 2.40 2.15 1zhcA2 GLN 39 HG3 0.00 -0.00 -0.12 -0.04 2.39 2.24 1zhcA2 GLN 39 HE21 0.00 0.02 0.02 -0.04 6.97 6.97 1zhcA2 GLN 39 HE22 0.00 -0.01 -0.01 -0.04 7.69 7.64 1zhcA2 ASN 40 H 0.01 0.16 -0.06 -0.55 8.53 8.09 1zhcA2 ASN 40 HA 0.01 0.13 0.40 -0.75 4.76 4.55 1zhcA2 ASN 40 HB2 0.00 0.26 -0.37 -0.04 2.88 2.73 1zhcA2 ASN 40 HB3 0.01 -0.14 0.19 -0.04 2.79 2.81 1zhcA2 ASN 40 HD21 0.01 0.00 -0.00 -0.04 7.03 7.00 1zhcA2 ASN 40 HD22 0.01 -0.13 -0.01 -0.04 7.74 7.57 1zhcA2 ALA 41 H 0.01 0.14 -0.01 -0.55 8.40 8.00 1zhcA2 ALA 41 HA 0.01 0.11 0.26 -0.75 4.34 3.96 1zhcA2 ALA 41 HB3 0.01 0.00 0.06 -0.04 1.41 1.44 1zhcA2 SER 42 H 0.01 0.05 -0.65 -0.55 8.46 7.32 1zhcA2 SER 42 HA 0.01 0.17 0.57 -0.75 4.49 4.49 1zhcA2 SER 42 HB2 0.02 -0.28 -0.02 -0.04 3.95 3.62 1zhcA2 SER 42 HB3 0.01 0.17 0.12 -0.04 3.93 4.19 1zhcA2 ASP 43 H 0.01 0.30 0.14 -0.55 8.40 8.31 1zhcA2 ASP 43 HA 0.01 0.13 0.42 -0.75 4.63 4.43 1zhcA2 ASP 43 HB2 0.01 0.09 0.19 -0.04 2.71 2.95 1zhcA2 ASP 43 HB3 0.01 -0.01 0.09 -0.04 2.70 2.75 1zhcA2 ALA 44 H 0.01 0.16 -0.09 -0.55 8.40 7.93 1zhcA2 ALA 44 HA 0.01 0.11 0.37 -0.75 4.34 4.07 1zhcA2 ALA 44 HB3 0.01 0.04 0.04 -0.04 1.41 1.46 1zhcA2 GLU 45 H 0.03 0.06 -0.67 -0.55 8.60 7.47 1zhcA2 GLU 45 HA 0.08 0.12 0.54 -0.75 4.29 4.27 1zhcA2 GLU 45 HB2 0.03 -0.06 0.03 -0.04 2.09 2.05 1zhcA2 GLU 45 HB3 0.02 0.06 0.06 -0.04 1.99 2.09 1zhcA2 GLU 45 HG2 0.03 0.00 0.04 -0.04 2.34 2.37 1zhcA2 GLU 45 HG3 0.02 0.03 -0.03 -0.04 2.34 2.31 1zhcA2 VAL 46 H 0.03 0.75 0.12 -0.55 8.24 8.59 1zhcA2 VAL 46 HA 0.02 0.06 0.51 -0.75 4.13 3.97 1zhcA2 VAL 46 HB 0.02 0.05 0.07 -0.04 2.12 2.21 1zhcA2 VAL 46 HG13 0.01 0.00 -0.03 -0.04 0.97 0.92 1zhcA2 VAL 46 HG23 0.01 0.04 -0.07 -0.04 0.95 0.89 1zhcA2 SER 47 H 0.04 0.67 -0.11 -0.55 8.46 8.51 1zhcA2 SER 47 HA 0.03 0.06 0.55 -0.75 4.49 4.38 1zhcA2 SER 47 HB2 0.02 0.13 0.08 -0.04 3.95 4.14 1zhcA2 SER 47 HB3 0.02 0.02 -0.01 -0.04 3.93 3.91 1zhcA2 HIS 48 H 0.12 0.22 -0.53 -0.55 8.41 7.68 1zhcA2 HIS 48 HA -0.00 0.09 0.57 -0.75 4.63 4.53 1zhcA2 HIS 48 HB2 -0.00 0.25 0.20 -0.04 3.26 3.67 1zhcA2 HIS 48 HB3 0.00 0.08 0.13 -0.04 3.20 3.37 1zhcA2 HIS 48 HD2 -0.00 -0.00 -0.00 -0.04 6.97 6.92 1zhcA2 HIS 48 HE1 -0.00 -0.01 0.00 -0.04 7.75 7.69 1zhcA2 MET 49 H 0.06 0.32 -0.22 -0.55 8.47 8.08 1zhcA2 MET 49 HA -0.06 0.10 0.48 -0.75 4.52 4.29 1zhcA2 MET 49 HB2 0.01 0.10 0.12 -0.04 2.15 2.34 1zhcA2 MET 49 HB3 -0.01 -0.05 -0.01 -0.04 2.03 1.92 1zhcA2 MET 49 HG2 -0.02 0.32 0.12 -0.04 2.63 3.01 1zhcA2 MET 49 HG3 -0.02 -0.01 -0.07 -0.04 2.56 2.42 1zhcA2 MET 49 HE3 -0.10 0.01 -0.02 -0.04 2.10 1.95 1zhcA2 LYS 50 H 0.04 0.37 -0.23 -0.55 8.42 8.04 1zhcA2 LYS 50 HA 0.02 0.04 0.44 -0.75 4.32 4.07 1zhcA2 LYS 50 HB2 0.03 0.11 0.10 -0.04 1.87 2.07 1zhcA2 LYS 50 HB3 0.02 -0.04 0.04 -0.04 1.79 1.77 1zhcA2 LYS 50 HG2 0.02 -0.07 0.05 -0.04 1.46 1.41 1zhcA2 LYS 50 HG3 0.02 0.35 0.15 -0.04 1.46 1.94 1zhcA2 LYS 50 HD2 0.02 -0.05 0.01 -0.04 1.69 1.63 1zhcA2 LYS 50 HD3 0.01 0.01 -0.00 -0.04 1.68 1.66 1zhcA2 LYS 50 HE2 0.01 0.01 -0.02 -0.04 2.99 2.94 1zhcA2 LYS 50 HE3 0.02 0.05 -0.05 -0.04 2.99 2.97 1zhcA2 LYS 51 H 0.06 0.31 -0.47 -0.55 8.42 7.78 1zhcA2 LYS 51 HA 0.02 0.02 0.36 -0.75 4.32 3.97 1zhcA2 LYS 51 HB2 0.10 0.16 0.20 -0.04 1.87 2.28 1zhcA2 LYS 51 HB3 0.11 0.06 -0.01 -0.04 1.79 1.91 1zhcA2 LYS 51 HG2 0.02 -0.05 0.10 -0.04 1.46 1.48 1zhcA2 LYS 51 HG3 0.01 0.03 0.06 -0.04 1.46 1.51 1zhcA2 LYS 51 HD2 0.04 -0.01 -0.04 -0.04 1.69 1.64 1zhcA2 LYS 51 HD3 0.01 -0.02 0.02 -0.04 1.68 1.64 1zhcA2 LYS 51 HE2 -0.01 -0.01 -0.00 -0.04 2.99 2.92 1zhcA2 LYS 51 HE3 -0.03 -0.01 0.01 -0.04 2.99 2.92 1zhcA2 GLN 52 H 0.03 0.32 -0.66 -0.55 8.47 7.61 1zhcA2 GLN 52 HA -0.01 0.07 0.59 -0.75 4.36 4.25 1zhcA2 GLN 52 HB2 -0.02 0.25 0.17 -0.04 2.15 2.51 1zhcA2 GLN 52 HB3 -0.03 -0.06 0.10 -0.04 2.02 2.00 1zhcA2 GLN 52 HG2 0.01 -0.03 -0.02 -0.04 2.40 2.32 1zhcA2 GLN 52 HG3 -0.05 0.10 0.05 -0.04 2.39 2.46 1zhcA2 GLN 52 HE21 -0.09 0.02 -0.00 -0.04 6.97 6.86 1zhcA2 GLN 52 HE22 -0.04 -0.01 0.01 -0.04 7.69 7.60 1zhcA2 LYS 53 H 0.00 0.37 -0.34 -0.55 8.42 7.91 1zhcA2 LYS 53 HA -0.01 0.05 0.47 -0.75 4.32 4.08 1zhcA2 LYS 53 HB2 0.03 -0.01 0.19 -0.04 1.87 2.05 1zhcA2 LYS 53 HB3 0.02 0.02 0.24 -0.04 1.79 2.03 1zhcA2 LYS 53 HG2 0.19 -0.02 -0.00 -0.04 1.46 1.59 1zhcA2 LYS 53 HG3 0.08 -0.00 -0.01 -0.04 1.46 1.48 1zhcA2 LYS 53 HD2 0.04 0.01 -0.03 -0.04 1.69 1.67 1zhcA2 LYS 53 HD3 0.10 -0.03 -0.17 -0.04 1.68 1.54 1zhcA2 LYS 53 HE2 0.05 0.00 -0.04 -0.04 2.99 2.97 1zhcA2 LYS 53 HE3 0.06 0.00 -0.02 -0.04 2.99 2.99 1zhcA2 LEU 54 H -0.01 0.47 0.05 -0.55 8.37 8.33 1zhcA2 LEU 54 HA -0.03 0.05 0.38 -0.75 4.35 3.99 1zhcA2 LEU 54 HB2 -0.00 0.02 0.10 -0.04 1.64 1.72 1zhcA2 LEU 54 HB3 -0.01 0.09 0.04 -0.04 1.64 1.72 1zhcA2 LEU 54 HG -0.01 -0.04 0.08 -0.04 1.64 1.62 1zhcA2 LEU 54 HD13 0.00 0.00 0.02 -0.04 0.93 0.91 1zhcA2 LEU 54 HD23 0.00 0.01 -0.03 -0.04 0.89 0.83 1zhcA2 LYS 55 H -0.06 0.16 -0.80 -0.55 8.42 7.17 1zhcA2 LYS 55 HA -0.05 0.09 0.61 -0.75 4.32 4.22 1zhcA2 LYS 55 HB2 -0.02 0.25 0.18 -0.04 1.87 2.23 1zhcA2 LYS 55 HB3 -0.05 0.05 0.18 -0.04 1.79 1.93 1zhcA2 LYS 55 HG2 -0.03 -0.00 -0.02 -0.04 1.46 1.37 1zhcA2 LYS 55 HG3 -0.03 -0.07 0.07 -0.04 1.46 1.39 1zhcA2 LYS 55 HD2 -0.01 0.00 0.03 -0.04 1.69 1.67 1zhcA2 LYS 55 HD3 -0.00 0.02 0.01 -0.04 1.68 1.67 1zhcA2 LYS 55 HE2 -0.00 0.00 -0.00 -0.04 2.99 2.95 1zhcA2 LYS 55 HE3 -0.01 -0.02 0.00 -0.04 2.99 2.92 1zhcA2 LEU 56 H -0.16 0.84 0.06 -0.55 8.37 8.56 1zhcA2 LEU 56 HA -0.18 0.00 0.49 -0.75 4.35 3.91 1zhcA2 LEU 56 HB2 -0.25 0.24 0.32 -0.04 1.64 1.91 1zhcA2 LEU 56 HB3 -0.35 -0.12 0.14 -0.04 1.64 1.26 1zhcA2 LEU 56 HG -0.04 0.10 -0.03 -0.04 1.64 1.63 1zhcA2 LEU 56 HD13 -0.05 -0.03 -0.04 -0.04 0.93 0.77 1zhcA2 LEU 56 HD23 -0.06 -0.07 0.08 -0.04 0.89 0.80 1zhcA2 LYS 57 H -0.31 0.19 -0.85 -0.55 8.42 6.89 1zhcA2 LYS 57 HA -0.37 0.07 0.66 -0.75 4.32 3.93 1zhcA2 LYS 57 HB2 -0.03 0.05 0.01 -0.04 1.87 1.86 1zhcA2 LYS 57 HB3 -0.09 0.08 0.11 -0.04 1.79 1.85 1zhcA2 LYS 57 HG2 -0.00 -0.09 -0.12 -0.04 1.46 1.20 1zhcA2 LYS 57 HG3 0.12 -0.01 0.03 -0.04 1.46 1.56 1zhcA2 LYS 57 HD2 -0.00 0.01 -0.01 -0.04 1.69 1.65 1zhcA2 LYS 57 HD3 -0.07 -0.02 -0.04 -0.04 1.68 1.51 1zhcA2 LYS 57 HE2 0.06 -0.01 -0.02 -0.04 2.99 2.97 1zhcA2 LYS 57 HE3 0.10 0.01 -0.04 -0.04 2.99 3.02 1zhcA2 ASP 58 H -0.11 0.38 -0.23 -0.55 8.40 7.89 1zhcA2 ASP 58 HA 0.06 0.02 0.44 -0.75 4.63 4.40 1zhcA2 ASP 58 HB2 -0.04 0.25 0.25 -0.04 2.71 3.13 1zhcA2 ASP 58 HB3 -0.00 -0.06 0.07 -0.04 2.70 2.67 1zhcA2 GLU 59 H -0.09 0.30 -0.35 -0.55 8.60 7.91 1zhcA2 GLU 59 HA -0.06 0.08 0.48 -0.75 4.29 4.04 1zhcA2 GLU 59 HB2 -0.07 -0.03 0.03 -0.04 2.09 1.97 1zhcA2 GLU 59 HB3 -0.06 0.02 0.08 -0.04 1.99 1.99 1zhcA2 GLU 59 HG2 -0.13 -0.01 0.10 -0.04 2.34 2.26 1zhcA2 GLU 59 HG3 -0.09 0.02 0.11 -0.04 2.34 2.33 1zhcA2 ILE 60 H -0.07 0.28 -0.20 -0.55 8.25 7.71 1zhcA2 ILE 60 HA -0.05 0.05 0.51 -0.75 4.18 3.94 1zhcA2 ILE 60 HB 0.05 0.07 0.20 -0.04 1.89 2.16 1zhcA2 ILE 60 HG12 -0.07 0.03 0.04 -0.04 1.49 1.46 1zhcA2 ILE 60 HG13 -0.17 0.01 0.05 -0.04 1.21 1.05 1zhcA2 ILE 60 HG23 -0.18 -0.02 -0.05 -0.04 0.93 0.64 1zhcA2 ILE 60 HD13 -0.23 -0.03 -0.29 -0.04 0.88 0.28 1zhcA2 HIS 61 H 0.04 0.81 -0.03 -0.55 8.41 8.68 1zhcA2 HIS 61 HA -0.16 0.02 0.50 -0.75 4.63 4.24 1zhcA2 HIS 61 HB2 -0.10 0.01 0.09 -0.04 3.26 3.23 1zhcA2 HIS 61 HB3 -0.08 0.04 0.13 -0.04 3.20 3.25 1zhcA2 HIS 61 HD2 -0.61 -0.02 0.06 -0.04 6.97 6.35 1zhcA2 HIS 61 HE1 0.06 0.01 -0.03 -0.04 7.75 7.74 1zhcA2 SER 62 H -0.04 0.50 -0.29 -0.55 8.46 8.08 1zhcA2 SER 62 HA -0.20 -0.02 0.43 -0.75 4.49 3.95 1zhcA2 SER 62 HB2 -0.07 -0.10 0.06 -0.04 3.95 3.80 1zhcA2 SER 62 HB3 -0.06 0.07 0.19 -0.04 3.93 4.09 1zhcA2 MET 63 H -0.07 0.37 -0.48 -0.55 8.47 7.74 1zhcA2 MET 63 HA -0.03 0.01 0.37 -0.75 4.52 4.11 1zhcA2 MET 63 HB2 -0.05 0.12 0.17 -0.04 2.15 2.36 1zhcA2 MET 63 HB3 -0.01 0.14 0.10 -0.04 2.03 2.22 1zhcA2 MET 63 HG2 0.07 0.01 -0.04 -0.04 2.63 2.63 1zhcA2 MET 63 HG3 0.08 -0.06 0.00 -0.04 2.56 2.54 1zhcA2 MET 63 HE3 0.22 -0.01 0.01 -0.04 2.10 2.28 1zhcA2 ILE 64 H -0.09 0.38 -0.33 -0.55 8.25 7.66 1zhcA2 ILE 64 HA 0.01 0.02 0.40 -0.75 4.18 3.86 1zhcA2 ILE 64 HB -0.20 0.22 0.13 -0.04 1.89 2.00 1zhcA2 ILE 64 HG12 -0.10 -0.06 -0.18 -0.04 1.49 1.10 1zhcA2 ILE 64 HG13 -0.09 -0.04 0.02 -0.04 1.21 1.05 1zhcA2 ILE 64 HG23 -0.06 -0.02 -0.06 -0.04 0.93 0.75 1zhcA2 ILE 64 HD13 -0.08 0.02 0.16 -0.04 0.88 0.94 1zhcA2 ILE 65 H -0.17 0.41 -0.28 -0.55 8.25 7.66 1zhcA2 ILE 65 HA -0.07 -0.00 0.41 -0.75 4.18 3.75 1zhcA2 ILE 65 HB -0.09 0.21 0.20 -0.04 1.89 2.16 1zhcA2 ILE 65 HG12 -0.33 0.18 0.20 -0.04 1.49 1.50 1zhcA2 ILE 65 HG13 -0.19 -0.03 0.06 -0.04 1.21 1.00 1zhcA2 ILE 65 HG23 -0.05 -0.02 -0.00 -0.04 0.93 0.81 1zhcA2 ILE 65 HD13 -0.28 -0.01 0.01 -0.04 0.88 0.55 1zhcA2 GLU 66 H -0.02 0.48 -0.17 -0.55 8.60 8.34 1zhcA2 GLU 66 HA -0.01 0.04 0.49 -0.75 4.29 4.06 1zhcA2 GLU 66 HB2 0.01 0.14 0.14 -0.04 2.09 2.34 1zhcA2 GLU 66 HB3 0.00 -0.03 0.05 -0.04 1.99 1.98 1zhcA2 GLU 66 HG2 -0.01 -0.01 0.03 -0.04 2.34 2.31 1zhcA2 GLU 66 HG3 -0.02 -0.02 0.01 -0.04 2.34 2.27 1zhcA2 TYR 67 H 0.11 0.28 -0.52 -0.55 8.29 7.61 1zhcA2 TYR 67 HA -0.01 0.08 0.65 -0.75 4.56 4.54 1zhcA2 TYR 67 HB2 -0.02 0.13 0.11 -0.04 3.06 3.24 1zhcA2 TYR 67 HB3 -0.02 0.04 0.14 -0.04 2.98 3.10 1zhcA2 TYR 67 HD2 0.00 0.01 -0.08 -0.04 7.15 7.04 1zhcA2 TYR 67 HE2 0.00 0.01 0.01 -0.04 6.85 6.84 1zhcA2 ARG 68 H 0.09 0.87 0.14 -0.55 8.46 9.01 1zhcA2 ARG 68 HA 0.09 0.06 0.57 -0.75 4.34 4.30 1zhcA2 ARG 68 HB2 0.03 -0.02 0.06 -0.04 1.90 1.93 1zhcA2 ARG 68 HB3 0.05 -0.02 0.10 -0.04 1.80 1.89 1zhcA2 ARG 68 HG2 -0.00 0.09 0.10 -0.04 1.67 1.81 1zhcA2 ARG 68 HG3 0.01 0.13 0.15 -0.04 1.67 1.92 1zhcA2 ARG 68 HD2 -0.01 -0.01 0.02 -0.04 3.22 3.18 1zhcA2 ARG 68 HD3 0.01 -0.01 -0.05 -0.04 3.22 3.13 1zhcA2 GLU 69 H 0.01 0.45 -0.17 -0.55 8.60 8.34 1zhcA2 GLU 69 HA -0.01 0.10 0.54 -0.75 4.29 4.16 1zhcA2 GLU 69 HB2 -0.01 0.26 0.19 -0.04 2.09 2.48 1zhcA2 GLU 69 HB3 -0.02 0.03 0.00 -0.04 1.99 1.96 1zhcA2 GLU 69 HG2 -0.01 -0.03 0.11 -0.04 2.34 2.38 1zhcA2 GLU 69 HG3 -0.01 -0.00 0.04 -0.04 2.34 2.33 1zhcA2 LYS 70 H -0.05 0.18 -0.54 -0.55 8.42 7.46 1zhcA2 LYS 70 HA -0.06 0.14 0.72 -0.75 4.32 4.37 1zhcA2 LYS 70 HB2 -0.09 0.04 0.14 -0.04 1.87 1.92 1zhcA2 LYS 70 HB3 -0.19 0.12 0.26 -0.04 1.79 1.94 1zhcA2 LYS 70 HG2 -0.21 -0.00 -0.20 -0.04 1.46 1.01 1zhcA2 LYS 70 HG3 -0.10 -0.04 0.06 -0.04 1.46 1.33 1zhcA2 LYS 70 HD2 -0.10 0.00 0.03 -0.04 1.69 1.58 1zhcA2 LYS 70 HD3 -0.24 0.01 0.02 -0.04 1.68 1.43 1zhcA2 LYS 70 HE2 -0.10 -0.01 0.00 -0.04 2.99 2.84 1zhcA2 LYS 70 HE3 -0.13 -0.01 -0.02 -0.04 2.99 2.80 1zhcA2 GLN 71 H -0.07 0.46 -0.07 -0.55 8.47 8.24 1zhcA2 GLN 71 HA -0.07 0.08 0.55 -0.75 4.36 4.17 1zhcA2 GLN 71 HB2 -0.03 0.19 0.22 -0.04 2.15 2.49 1zhcA2 GLN 71 HB3 0.04 0.03 0.12 -0.04 2.02 2.16 1zhcA2 GLN 71 HG2 0.00 -0.03 0.13 -0.04 2.40 2.46 1zhcA2 GLN 71 HG3 0.09 -0.01 0.04 -0.04 2.39 2.48 1zhcA2 GLN 71 HE21 0.04 -0.00 0.00 -0.04 6.97 6.97 1zhcA2 GLN 71 HE22 0.04 0.01 -0.03 -0.04 7.69 7.66 1zhcA2 LYS 72 H -0.01 0.29 -0.36 -0.55 8.42 7.78 1zhcA2 LYS 72 HA -0.00 0.18 0.72 -0.75 4.32 4.46 1zhcA2 LYS 72 HB2 0.00 0.26 0.21 -0.04 1.87 2.30 1zhcA2 LYS 72 HB3 0.00 -0.02 0.00 -0.04 1.79 1.74 1zhcA2 LYS 72 HG2 0.01 0.01 -0.03 -0.04 1.46 1.41 1zhcA2 LYS 72 HG3 0.01 -0.00 0.04 -0.04 1.46 1.47 1zhcA2 LYS 72 HD2 0.01 -0.03 0.01 -0.04 1.69 1.63 1zhcA2 LYS 72 HD3 0.01 0.04 0.04 -0.04 1.68 1.72 1zhcA2 LYS 72 HE2 0.01 0.06 -0.01 -0.04 2.99 3.01 1zhcA2 LYS 72 HE3 0.01 -0.05 -0.00 -0.04 2.99 2.91 1zhcA2 SER 73 H -0.02 0.05 -0.51 -0.55 8.46 7.43 1zhcA2 SER 73 HA -0.01 0.11 0.60 -0.75 4.49 4.42 1zhcA2 SER 73 HB2 -0.02 0.05 0.19 -0.04 3.95 4.13 1zhcA2 SER 73 HB3 -0.03 -0.02 0.28 -0.04 3.93 4.12 1zhcA2 GLU 74 H -0.04 0.41 -0.17 -0.55 8.60 8.25 1zhcA2 GLU 74 HA -0.02 0.11 0.67 -0.75 4.29 4.29 1zhcA2 GLU 74 HB2 -0.05 -0.03 0.16 -0.04 2.09 2.13 1zhcA2 GLU 74 HB3 -0.05 -0.04 0.12 -0.04 1.99 1.97 1zhcA2 GLU 74 HG2 -0.03 -0.00 -0.06 -0.04 2.34 2.20 1zhcA2 GLU 74 HG3 -0.03 -0.02 0.06 -0.04 2.34 2.30 1zhcA2 ARG 75 H -0.03 0.14 -0.17 -0.55 8.46 7.85 1zhcA2 ARG 75 HA -0.01 0.10 0.72 -0.75 4.34 4.39 1zhcA2 ARG 75 HB2 -0.01 -0.12 0.22 -0.04 1.90 1.95 1zhcA2 ARG 75 HB3 -0.00 0.08 0.07 -0.04 1.80 1.90 1zhcA2 ARG 75 HG2 -0.00 -0.00 0.10 -0.04 1.67 1.73 1zhcA2 ARG 75 HG3 -0.00 -0.07 0.04 -0.04 1.67 1.60 1zhcA2 ARG 75 HD2 0.01 -0.02 -0.01 -0.04 3.22 3.16 1zhcA2 ARG 75 HD3 0.00 0.02 -0.04 -0.04 3.22 3.16 1zhcA2 ALA 76 H -0.01 -0.05 -0.32 -0.55 8.40 7.47 1zhcA2 ALA 76 HA -0.00 0.12 0.30 -0.75 4.34 4.00 1zhcA2 ALA 76 HB3 -0.00 0.02 -0.17 -0.04 1.41 1.21