============================================================================= 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 -14.460 -3.970 4.542 -99.200 -91.000 HIS 3 0.900 -10.632 -3.630 13.239 -99.200 -91.000 PHE 5 1.000 -8.877 -0.258 3.403 -99.200 -91.000 HIS 18 0.900 9.817 -5.197 -1.594 -99.200 -91.000 PHE 19 1.000 9.944 -3.777 7.886 -99.200 -91.000 PHE 23 1.000 6.199 0.543 8.319 -99.200 -91.000 HIS 26 0.900 2.465 4.584 2.831 -99.200 -91.000 HIS 48 0.900 4.971 17.496 -5.211 -99.200 -91.000 HIS 61 0.900 -5.374 -0.881 -0.594 -99.200 -91.000 TYR 67 0.840 0.616 -11.486 3.725 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zhcA5 MET 1 HA -0.06 -0.13 0.22 -0.75 4.52 3.80 1zhcA5 MET 1 HB2 -0.02 0.01 0.09 -0.04 2.15 2.19 1zhcA5 MET 1 HB3 0.03 -0.02 0.03 -0.04 2.03 2.03 1zhcA5 MET 1 HG2 0.01 0.00 0.01 -0.04 2.63 2.61 1zhcA5 MET 1 HG3 -0.01 -0.04 0.02 -0.04 2.56 2.50 1zhcA5 MET 1 HE3 -0.04 -0.01 0.02 -0.04 2.10 2.03 1zhcA5 PHE 2 H -0.16 0.07 0.06 -0.55 8.34 7.76 1zhcA5 PHE 2 HA 0.04 -0.04 0.43 -0.75 4.62 4.30 1zhcA5 PHE 2 HB2 0.02 0.25 -0.37 -0.04 3.15 3.02 1zhcA5 PHE 2 HB3 0.24 -0.21 0.05 -0.04 3.06 3.09 1zhcA5 PHE 2 HD2 0.07 -0.08 -0.02 -0.04 7.28 7.21 1zhcA5 PHE 2 HE2 0.06 0.03 0.00 -0.04 7.38 7.43 1zhcA5 PHE 2 HZ 0.06 0.04 0.00 -0.04 7.32 7.37 1zhcA5 HIS 3 H 0.33 0.12 0.21 -0.55 8.41 8.52 1zhcA5 HIS 3 HA 0.14 0.33 0.95 -0.75 4.63 5.29 1zhcA5 HIS 3 HB2 0.07 0.03 0.06 -0.04 3.26 3.38 1zhcA5 HIS 3 HB3 0.07 -0.00 0.05 -0.04 3.20 3.28 1zhcA5 HIS 3 HD2 0.02 0.01 -0.03 -0.04 6.97 6.93 1zhcA5 HIS 3 HE1 0.04 0.04 -0.01 -0.04 7.75 7.77 1zhcA5 GLU 4 H 0.38 0.13 0.14 -0.55 8.60 8.70 1zhcA5 GLU 4 HA 0.09 0.09 0.58 -0.75 4.29 4.29 1zhcA5 GLU 4 HB2 0.11 0.07 0.06 -0.04 2.09 2.29 1zhcA5 GLU 4 HB3 -0.02 0.07 0.15 -0.04 1.99 2.15 1zhcA5 GLU 4 HG2 0.10 0.11 0.04 -0.04 2.34 2.55 1zhcA5 GLU 4 HG3 0.14 -0.01 0.01 -0.04 2.34 2.44 1zhcA5 PHE 5 H 0.37 0.13 -0.53 -0.55 8.34 7.75 1zhcA5 PHE 5 HA 0.05 0.21 0.69 -0.75 4.62 4.81 1zhcA5 PHE 5 HB2 0.09 0.09 -0.01 -0.04 3.15 3.28 1zhcA5 PHE 5 HB3 0.07 0.08 -0.04 -0.04 3.06 3.14 1zhcA5 PHE 5 HD2 0.01 -0.06 -0.04 -0.04 7.28 7.15 1zhcA5 PHE 5 HE2 -0.12 0.00 -0.03 -0.04 7.38 7.18 1zhcA5 PHE 5 HZ 0.04 0.01 -0.03 -0.04 7.32 7.30 1zhcA5 ARG 6 H 0.23 0.03 -0.18 -0.55 8.46 7.99 1zhcA5 ARG 6 HA 0.13 0.26 0.92 -0.75 4.34 4.90 1zhcA5 ARG 6 HB2 0.21 0.04 0.07 -0.04 1.90 2.18 1zhcA5 ARG 6 HB3 0.12 0.05 0.06 -0.04 1.80 1.99 1zhcA5 ARG 6 HG2 0.14 0.06 -0.03 -0.04 1.67 1.80 1zhcA5 ARG 6 HG3 0.17 0.06 -0.27 -0.04 1.67 1.59 1zhcA5 ARG 6 HD2 0.27 -0.33 -0.05 -0.04 3.22 3.07 1zhcA5 ARG 6 HD3 0.20 0.10 0.03 -0.04 3.22 3.51 1zhcA5 ASP 7 H 0.12 0.47 0.26 -0.55 8.40 8.70 1zhcA5 ASP 7 HA -0.02 0.21 0.75 -0.75 4.63 4.81 1zhcA5 ASP 7 HB2 0.02 -0.01 0.06 -0.04 2.71 2.74 1zhcA5 ASP 7 HB3 -0.05 0.02 0.07 -0.04 2.70 2.70 1zhcA5 GLU 8 H 0.02 -0.03 -0.09 -0.55 8.60 7.95 1zhcA5 GLU 8 HA -0.10 0.19 0.76 -0.75 4.29 4.39 1zhcA5 GLU 8 HB2 -0.04 -0.26 0.32 -0.04 2.09 2.07 1zhcA5 GLU 8 HB3 -0.15 0.15 0.10 -0.04 1.99 2.05 1zhcA5 GLU 8 HG2 -0.08 0.02 0.06 -0.04 2.34 2.29 1zhcA5 GLU 8 HG3 -0.10 0.00 0.11 -0.04 2.34 2.32 1zhcA5 ILE 9 H -0.02 -0.05 -0.58 -0.55 8.25 7.05 1zhcA5 ILE 9 HA -0.08 0.15 0.64 -0.75 4.18 4.14 1zhcA5 ILE 9 HB 0.07 0.22 -0.04 -0.04 1.89 2.10 1zhcA5 ILE 9 HG12 -0.17 -0.03 -0.00 -0.04 1.49 1.25 1zhcA5 ILE 9 HG13 -0.10 -0.16 0.14 -0.04 1.21 1.04 1zhcA5 ILE 9 HG23 0.09 -0.01 -0.05 -0.04 0.93 0.93 1zhcA5 ILE 9 HD13 0.11 -0.06 0.10 -0.04 0.88 0.99 1zhcA5 SER 10 H -0.00 0.10 -0.55 -0.55 8.46 7.46 1zhcA5 SER 10 HA 0.03 0.15 0.70 -0.75 4.49 4.61 1zhcA5 SER 10 HB2 0.05 0.00 0.11 -0.04 3.95 4.07 1zhcA5 SER 10 HB3 -0.00 0.11 0.09 -0.04 3.93 4.09 1zhcA5 VAL 11 H -0.09 0.09 -0.46 -0.55 8.24 7.23 1zhcA5 VAL 11 HA -0.12 0.20 0.67 -0.75 4.13 4.12 1zhcA5 VAL 11 HB -0.12 0.10 0.16 -0.04 2.12 2.21 1zhcA5 VAL 11 HG13 -0.11 -0.01 -0.08 -0.04 0.97 0.73 1zhcA5 VAL 11 HG23 -0.07 -0.06 0.03 -0.04 0.95 0.82 1zhcA5 LEU 12 H -0.21 0.18 -0.22 -0.55 8.37 7.57 1zhcA5 LEU 12 HA -0.47 0.20 0.65 -0.75 4.35 3.98 1zhcA5 LEU 12 HB2 -0.33 0.04 0.00 -0.04 1.64 1.31 1zhcA5 LEU 12 HB3 -1.05 -0.01 0.02 -0.04 1.64 0.56 1zhcA5 LEU 12 HG -0.31 0.11 0.19 -0.04 1.64 1.59 1zhcA5 LEU 12 HD13 -0.24 0.00 0.07 -0.04 0.93 0.72 1zhcA5 LEU 12 HD23 -0.81 -0.01 -0.08 -0.04 0.89 -0.05 1zhcA5 LYS 13 H -0.13 0.19 -0.17 -0.55 8.42 7.75 1zhcA5 LYS 13 HA -0.00 0.07 0.59 -0.75 4.32 4.22 1zhcA5 LYS 13 HB2 0.07 -0.04 0.13 -0.04 1.87 1.98 1zhcA5 LYS 13 HB3 0.03 0.39 0.24 -0.04 1.79 2.40 1zhcA5 LYS 13 HG2 0.39 -0.10 -0.19 -0.04 1.46 1.52 1zhcA5 LYS 13 HG3 0.34 -0.04 -0.01 -0.04 1.46 1.71 1zhcA5 LYS 13 HD2 0.06 0.03 0.10 -0.04 1.69 1.84 1zhcA5 LYS 13 HD3 0.05 -0.05 -0.32 -0.04 1.68 1.32 1zhcA5 LYS 13 HE2 0.57 -0.06 -0.05 -0.04 2.99 3.41 1zhcA5 LYS 13 HE3 0.24 0.03 -0.06 -0.04 2.99 3.15 1zhcA5 ALA 14 H -0.16 0.12 -0.43 -0.55 8.40 7.39 1zhcA5 ALA 14 HA -0.73 0.08 0.49 -0.75 4.34 3.43 1zhcA5 ALA 14 HB3 -0.24 0.01 0.11 -0.04 1.41 1.24 1zhcA5 ASN 15 H -0.27 -0.03 -0.92 -0.55 8.53 6.76 1zhcA5 ASN 15 HA -0.48 0.18 0.78 -0.75 4.76 4.49 1zhcA5 ASN 15 HB2 -0.20 0.36 -0.01 -0.04 2.88 2.99 1zhcA5 ASN 15 HB3 -0.16 -0.06 0.02 -0.04 2.79 2.55 1zhcA5 ASN 15 HD21 -0.14 0.08 -0.01 -0.04 7.03 6.93 1zhcA5 ASN 15 HD22 -0.12 -0.06 -0.02 -0.04 7.74 7.50 1zhcA5 ASN 16 H -0.20 0.08 -0.22 -0.55 8.53 7.64 1zhcA5 ASN 16 HA -0.02 0.19 0.70 -0.75 4.76 4.88 1zhcA5 ASN 16 HB2 0.02 0.13 0.28 -0.04 2.88 3.27 1zhcA5 ASN 16 HB3 0.13 -0.25 0.04 -0.04 2.79 2.67 1zhcA5 ASN 16 HD21 0.06 -0.09 -0.06 -0.04 7.03 6.90 1zhcA5 ASN 16 HD22 0.25 -0.03 -0.03 -0.04 7.74 7.90 1zhcA5 PRO 17 HA 0.20 0.12 0.35 -0.51 4.44 4.60 1zhcA5 PRO 17 HB2 0.04 -0.01 0.06 -0.04 2.28 2.32 1zhcA5 PRO 17 HB3 0.06 0.05 0.11 -0.04 2.02 2.20 1zhcA5 PRO 17 HG2 0.03 0.04 0.12 -0.04 2.03 2.18 1zhcA5 PRO 17 HG3 0.02 0.10 0.13 -0.04 2.03 2.23 1zhcA5 PRO 17 HD2 0.07 0.05 0.25 -0.04 3.68 4.01 1zhcA5 PRO 17 HD3 0.00 0.33 0.32 -0.04 3.65 4.27 1zhcA5 HIS 18 H 0.22 0.17 -0.29 -0.55 8.41 7.96 1zhcA5 HIS 18 HA 0.09 0.07 0.41 -0.75 4.63 4.46 1zhcA5 HIS 18 HB2 0.08 0.04 0.08 -0.04 3.26 3.42 1zhcA5 HIS 18 HB3 0.09 0.03 -0.06 -0.04 3.20 3.22 1zhcA5 HIS 18 HD2 0.04 0.04 0.02 -0.04 6.97 7.02 1zhcA5 HIS 18 HE1 0.02 0.02 0.03 -0.04 7.75 7.77 1zhcA5 PHE 19 H 0.45 0.68 -0.50 -0.55 8.34 8.42 1zhcA5 PHE 19 HA 0.18 -0.10 0.35 -0.75 4.62 4.30 1zhcA5 PHE 19 HB2 -0.06 0.05 0.15 -0.04 3.15 3.25 1zhcA5 PHE 19 HB3 -0.03 0.16 0.17 -0.04 3.06 3.32 1zhcA5 PHE 19 HD2 -0.32 -0.02 -0.05 -0.04 7.28 6.84 1zhcA5 PHE 19 HE2 -0.05 -0.02 -0.07 -0.04 7.38 7.20 1zhcA5 PHE 19 HZ -0.01 -0.03 -0.07 -0.04 7.32 7.17 1zhcA5 ASP 20 H 0.03 0.47 -0.41 -0.55 8.40 7.94 1zhcA5 ASP 20 HA -0.69 0.05 0.32 -0.75 4.63 3.56 1zhcA5 ASP 20 HB2 -0.04 0.08 0.15 -0.04 2.71 2.86 1zhcA5 ASP 20 HB3 -0.10 -0.02 -0.02 -0.04 2.70 2.52 1zhcA5 LYS 21 H 0.06 0.29 -0.13 -0.55 8.42 8.08 1zhcA5 LYS 21 HA 0.00 0.15 0.79 -0.75 4.32 4.51 1zhcA5 LYS 21 HB2 0.14 0.03 0.18 -0.04 1.87 2.19 1zhcA5 LYS 21 HB3 0.09 0.01 -0.01 -0.04 1.79 1.84 1zhcA5 LYS 21 HG2 0.05 0.01 0.02 -0.04 1.46 1.50 1zhcA5 LYS 21 HG3 0.02 0.01 0.05 -0.04 1.46 1.49 1zhcA5 LYS 21 HD2 -0.01 0.05 -0.15 -0.04 1.69 1.54 1zhcA5 LYS 21 HD3 0.01 -0.05 -0.07 -0.04 1.68 1.53 1zhcA5 LYS 21 HE2 -0.00 0.01 -0.01 -0.04 2.99 2.94 1zhcA5 LYS 21 HE3 0.01 0.00 -0.01 -0.04 2.99 2.95 1zhcA5 ILE 22 H 0.16 0.58 0.17 -0.55 8.25 8.61 1zhcA5 ILE 22 HA 0.05 0.05 0.45 -0.75 4.18 3.97 1zhcA5 ILE 22 HB 0.13 0.02 -0.14 -0.04 1.89 1.85 1zhcA5 ILE 22 HG12 -0.09 -0.02 0.02 -0.04 1.49 1.37 1zhcA5 ILE 22 HG13 0.15 0.20 0.09 -0.04 1.21 1.62 1zhcA5 ILE 22 HG23 -0.01 0.01 -0.10 -0.04 0.93 0.79 1zhcA5 ILE 22 HD13 -0.48 -0.00 -0.05 -0.04 0.88 0.30 1zhcA5 PHE 23 H 0.21 0.47 -0.05 -0.55 8.34 8.42 1zhcA5 PHE 23 HA 0.13 0.07 0.73 -0.75 4.62 4.80 1zhcA5 PHE 23 HB2 0.23 0.01 0.10 -0.04 3.15 3.44 1zhcA5 PHE 23 HB3 0.02 0.25 0.08 -0.04 3.06 3.37 1zhcA5 PHE 23 HD2 0.08 0.01 -0.16 -0.04 7.28 7.17 1zhcA5 PHE 23 HE2 0.10 -0.01 -0.05 -0.04 7.38 7.39 1zhcA5 PHE 23 HZ 0.08 0.00 -0.02 -0.04 7.32 7.34 1zhcA5 GLU 24 H 0.02 0.33 -0.28 -0.55 8.60 8.12 1zhcA5 GLU 24 HA -0.15 0.08 0.59 -0.75 4.29 4.05 1zhcA5 GLU 24 HB2 -0.08 0.08 0.23 -0.04 2.09 2.27 1zhcA5 GLU 24 HB3 -0.05 0.06 0.29 -0.04 1.99 2.26 1zhcA5 GLU 24 HG2 -0.05 -0.01 0.03 -0.04 2.34 2.27 1zhcA5 GLU 24 HG3 -0.06 -0.09 -0.01 -0.04 2.34 2.14 1zhcA5 LYS 25 H -0.01 0.59 -0.03 -0.55 8.42 8.42 1zhcA5 LYS 25 HA -0.03 0.06 0.53 -0.75 4.32 4.13 1zhcA5 LYS 25 HB2 0.02 0.14 0.19 -0.04 1.87 2.18 1zhcA5 LYS 25 HB3 0.01 -0.06 0.06 -0.04 1.79 1.76 1zhcA5 LYS 25 HG2 0.00 0.07 0.18 -0.04 1.46 1.67 1zhcA5 LYS 25 HG3 0.01 -0.06 0.05 -0.04 1.46 1.42 1zhcA5 LYS 25 HD2 -0.01 -0.03 0.08 -0.04 1.69 1.68 1zhcA5 LYS 25 HD3 -0.01 0.01 -0.01 -0.04 1.68 1.63 1zhcA5 LYS 25 HE2 0.00 -0.00 0.02 -0.04 2.99 2.97 1zhcA5 LYS 25 HE3 0.00 -0.02 0.02 -0.04 2.99 2.95 1zhcA5 HIS 26 H 0.05 0.25 -0.38 -0.55 8.41 7.79 1zhcA5 HIS 26 HA -0.06 0.04 0.57 -0.75 4.63 4.43 1zhcA5 HIS 26 HB2 -0.02 0.14 0.25 -0.04 3.26 3.60 1zhcA5 HIS 26 HB3 -0.07 0.05 0.23 -0.04 3.20 3.36 1zhcA5 HIS 26 HD2 0.02 0.02 -0.03 -0.04 6.97 6.94 1zhcA5 HIS 26 HE1 -0.00 0.00 -0.06 -0.04 7.75 7.64 1zhcA5 ASN 27 H -0.25 0.44 -0.29 -0.55 8.53 7.88 1zhcA5 ASN 27 HA -0.40 0.01 0.41 -0.75 4.76 4.03 1zhcA5 ASN 27 HB2 -0.92 0.16 0.19 -0.04 2.88 2.27 1zhcA5 ASN 27 HB3 -0.38 0.05 0.11 -0.04 2.79 2.53 1zhcA5 ASN 27 HD21 -0.13 -0.02 0.00 -0.04 7.03 6.84 1zhcA5 ASN 27 HD22 -0.51 0.02 0.02 -0.04 7.74 7.22 1zhcA5 GLN 28 H -0.14 0.26 -0.64 -0.55 8.47 7.40 1zhcA5 GLN 28 HA -0.09 0.07 0.49 -0.75 4.36 4.08 1zhcA5 GLN 28 HB2 -0.07 0.37 0.22 -0.04 2.15 2.63 1zhcA5 GLN 28 HB3 -0.05 0.02 0.05 -0.04 2.02 2.00 1zhcA5 GLN 28 HG2 -0.05 0.01 0.05 -0.04 2.40 2.37 1zhcA5 GLN 28 HG3 -0.03 -0.01 0.02 -0.04 2.39 2.32 1zhcA5 GLN 28 HE21 -0.02 -0.04 -0.02 -0.04 6.97 6.84 1zhcA5 GLN 28 HE22 -0.02 0.02 -0.04 -0.04 7.69 7.61 1zhcA5 LEU 29 H -0.09 0.40 -0.20 -0.55 8.37 7.93 1zhcA5 LEU 29 HA -0.05 0.05 0.51 -0.75 4.35 4.11 1zhcA5 LEU 29 HB2 -0.03 0.18 0.22 -0.04 1.64 1.97 1zhcA5 LEU 29 HB3 -0.04 -0.02 -0.06 -0.04 1.64 1.48 1zhcA5 LEU 29 HG -0.01 -0.01 -0.04 -0.04 1.64 1.53 1zhcA5 LEU 29 HD13 -0.03 0.02 0.08 -0.04 0.93 0.95 1zhcA5 LEU 29 HD23 -0.02 0.06 0.05 -0.04 0.89 0.94 1zhcA5 ASP 30 H -0.21 0.64 -0.03 -0.55 8.40 8.26 1zhcA5 ASP 30 HA -0.10 -0.01 0.37 -0.75 4.63 4.14 1zhcA5 ASP 30 HB2 -0.36 0.04 0.11 -0.04 2.71 2.46 1zhcA5 ASP 30 HB3 -0.26 0.10 0.04 -0.04 2.70 2.54 1zhcA5 ASP 31 H -0.11 0.16 -1.01 -0.55 8.40 6.89 1zhcA5 ASP 31 HA -0.06 0.09 0.69 -0.75 4.63 4.59 1zhcA5 ASP 31 HB2 -0.09 0.19 0.14 -0.04 2.71 2.91 1zhcA5 ASP 31 HB3 -0.07 0.12 0.17 -0.04 2.70 2.88 1zhcA5 ASP 32 H -0.05 0.39 -0.09 -0.55 8.40 8.09 1zhcA5 ASP 32 HA -0.02 0.07 0.62 -0.75 4.63 4.54 1zhcA5 ASP 32 HB2 -0.03 0.13 0.30 -0.04 2.71 3.06 1zhcA5 ASP 32 HB3 -0.01 -0.07 0.02 -0.04 2.70 2.60 1zhcA5 ILE 33 H -0.04 0.76 0.00 -0.55 8.25 8.42 1zhcA5 ILE 33 HA -0.01 0.02 0.39 -0.75 4.18 3.83 1zhcA5 ILE 33 HB -0.02 -0.02 0.01 -0.04 1.89 1.82 1zhcA5 ILE 33 HG12 -0.04 -0.08 0.05 -0.04 1.49 1.38 1zhcA5 ILE 33 HG13 -0.04 0.09 0.00 -0.04 1.21 1.22 1zhcA5 ILE 33 HG23 -0.03 -0.05 -0.23 -0.04 0.93 0.58 1zhcA5 ILE 33 HD13 -0.02 -0.02 -0.20 -0.04 0.88 0.60 1zhcA5 LYS 34 H -0.03 0.27 -0.49 -0.55 8.42 7.62 1zhcA5 LYS 34 HA -0.01 0.10 0.55 -0.75 4.32 4.20 1zhcA5 LYS 34 HB2 -0.01 -0.01 0.03 -0.04 1.87 1.83 1zhcA5 LYS 34 HB3 -0.02 0.04 0.09 -0.04 1.79 1.87 1zhcA5 LYS 34 HG2 -0.04 0.13 0.22 -0.04 1.46 1.74 1zhcA5 LYS 34 HG3 -0.02 0.10 0.09 -0.04 1.46 1.60 1zhcA5 LYS 34 HD2 -0.02 -0.04 0.04 -0.04 1.69 1.64 1zhcA5 LYS 34 HD3 -0.03 -0.01 0.10 -0.04 1.68 1.69 1zhcA5 LYS 34 HE2 -0.01 -0.04 -0.05 -0.04 2.99 2.84 1zhcA5 LYS 34 HE3 -0.01 -0.03 0.01 -0.04 2.99 2.92 1zhcA5 THR 35 H -0.02 0.36 -0.23 -0.55 8.28 7.84 1zhcA5 THR 35 HA -0.01 0.06 0.46 -0.75 4.39 4.14 1zhcA5 THR 35 HB -0.01 0.03 0.21 -0.04 4.32 4.51 1zhcA5 THR 35 HG23 -0.01 -0.02 0.05 -0.04 1.22 1.20 1zhcA5 ALA 36 H -0.01 0.43 -0.46 -0.55 8.40 7.81 1zhcA5 ALA 36 HA -0.00 0.04 0.64 -0.75 4.34 4.26 1zhcA5 ALA 36 HB3 0.00 0.01 0.06 -0.04 1.41 1.44 1zhcA5 GLU 37 H -0.01 0.26 -0.36 -0.55 8.60 7.95 1zhcA5 GLU 37 HA -0.00 0.02 0.58 -0.75 4.29 4.14 1zhcA5 GLU 37 HB2 -0.01 0.06 0.22 -0.04 2.09 2.32 1zhcA5 GLU 37 HB3 -0.00 -0.03 0.06 -0.04 1.99 1.98 1zhcA5 GLU 37 HG2 -0.00 -0.10 0.04 -0.04 2.34 2.24 1zhcA5 GLU 37 HG3 -0.01 0.04 0.03 -0.04 2.34 2.37 1zhcA5 GLN 38 H -0.00 0.29 -0.32 -0.55 8.47 7.90 1zhcA5 GLN 38 HA -0.00 0.05 0.37 -0.75 4.36 4.02 1zhcA5 GLN 38 HB2 -0.00 0.12 0.11 -0.04 2.15 2.34 1zhcA5 GLN 38 HB3 -0.00 -0.03 -0.02 -0.04 2.02 1.93 1zhcA5 GLN 38 HG2 -0.00 -0.04 0.04 -0.04 2.40 2.36 1zhcA5 GLN 38 HG3 -0.01 0.24 0.06 -0.04 2.39 2.64 1zhcA5 GLN 38 HE21 -0.00 -0.03 0.01 -0.04 6.97 6.91 1zhcA5 GLN 38 HE22 -0.00 -0.00 0.00 -0.04 7.69 7.65 1zhcA5 GLN 39 H -0.00 0.01 -0.34 -0.55 8.47 7.60 1zhcA5 GLN 39 HA -0.00 0.25 0.87 -0.75 4.36 4.72 1zhcA5 GLN 39 HB2 -0.00 0.01 0.01 -0.04 2.15 2.13 1zhcA5 GLN 39 HB3 -0.00 0.01 -0.09 -0.04 2.02 1.90 1zhcA5 GLN 39 HG2 -0.00 -0.16 -0.21 -0.04 2.40 1.99 1zhcA5 GLN 39 HG3 -0.00 0.00 -0.07 -0.04 2.39 2.28 1zhcA5 GLN 39 HE21 -0.00 -0.18 0.21 -0.04 6.97 6.96 1zhcA5 GLN 39 HE22 -0.00 0.44 0.31 -0.04 7.69 8.39 1zhcA5 ASN 40 H -0.00 0.15 -0.07 -0.55 8.53 8.06 1zhcA5 ASN 40 HA 0.00 0.15 0.40 -0.75 4.76 4.56 1zhcA5 ASN 40 HB2 0.00 0.26 -0.36 -0.04 2.88 2.74 1zhcA5 ASN 40 HB3 0.00 -0.14 0.20 -0.04 2.79 2.81 1zhcA5 ASN 40 HD21 0.00 0.00 -0.01 -0.04 7.03 6.99 1zhcA5 ASN 40 HD22 0.00 -0.12 -0.02 -0.04 7.74 7.56 1zhcA5 ALA 41 H 0.00 0.16 0.02 -0.55 8.40 8.03 1zhcA5 ALA 41 HA -0.00 0.10 0.26 -0.75 4.34 3.94 1zhcA5 ALA 41 HB3 0.00 0.00 0.06 -0.04 1.41 1.44 1zhcA5 SER 42 H 0.00 0.05 -0.65 -0.55 8.46 7.31 1zhcA5 SER 42 HA -0.00 0.17 0.48 -0.75 4.49 4.38 1zhcA5 SER 42 HB2 -0.00 0.18 -0.41 -0.04 3.95 3.68 1zhcA5 SER 42 HB3 -0.00 -0.31 -0.02 -0.04 3.93 3.56 1zhcA5 ASP 43 H 0.00 0.30 0.15 -0.55 8.40 8.31 1zhcA5 ASP 43 HA 0.01 0.13 0.40 -0.75 4.63 4.42 1zhcA5 ASP 43 HB2 0.00 -0.00 0.19 -0.04 2.71 2.86 1zhcA5 ASP 43 HB3 0.01 0.05 -0.01 -0.04 2.70 2.71 1zhcA5 ALA 44 H 0.00 0.14 -0.14 -0.55 8.40 7.86 1zhcA5 ALA 44 HA 0.02 0.12 0.40 -0.75 4.34 4.12 1zhcA5 ALA 44 HB3 -0.01 0.04 0.02 -0.04 1.41 1.42 1zhcA5 GLU 45 H 0.01 0.06 -0.53 -0.55 8.60 7.59 1zhcA5 GLU 45 HA 0.04 0.11 0.49 -0.75 4.29 4.17 1zhcA5 GLU 45 HB2 0.01 0.08 0.12 -0.04 2.09 2.26 1zhcA5 GLU 45 HB3 0.02 0.02 -0.03 -0.04 1.99 1.95 1zhcA5 GLU 45 HG2 -0.00 0.03 -0.02 -0.04 2.34 2.30 1zhcA5 GLU 45 HG3 -0.01 -0.07 -0.06 -0.04 2.34 2.16 1zhcA5 VAL 46 H 0.02 0.75 0.04 -0.55 8.24 8.49 1zhcA5 VAL 46 HA 0.02 0.08 0.54 -0.75 4.13 4.02 1zhcA5 VAL 46 HB 0.01 0.05 0.03 -0.04 2.12 2.17 1zhcA5 VAL 46 HG13 0.00 0.01 -0.01 -0.04 0.97 0.93 1zhcA5 VAL 46 HG23 0.01 0.01 -0.11 -0.04 0.95 0.81 1zhcA5 SER 47 H 0.04 0.41 -0.28 -0.55 8.46 8.08 1zhcA5 SER 47 HA 0.02 0.09 0.66 -0.75 4.49 4.51 1zhcA5 SER 47 HB2 0.02 -0.01 0.07 -0.04 3.95 3.99 1zhcA5 SER 47 HB3 0.04 0.02 0.13 -0.04 3.93 4.08 1zhcA5 HIS 48 H 0.12 0.26 -0.36 -0.55 8.41 7.88 1zhcA5 HIS 48 HA -0.00 0.09 0.62 -0.75 4.63 4.59 1zhcA5 HIS 48 HB2 -0.00 0.21 0.18 -0.04 3.26 3.61 1zhcA5 HIS 48 HB3 -0.00 0.05 0.12 -0.04 3.20 3.33 1zhcA5 HIS 48 HD2 -0.00 -0.00 0.04 -0.04 6.97 6.96 1zhcA5 HIS 48 HE1 -0.00 0.00 -0.02 -0.04 7.75 7.69 1zhcA5 MET 49 H 0.05 0.28 -0.26 -0.55 8.47 7.99 1zhcA5 MET 49 HA -0.05 0.10 0.49 -0.75 4.52 4.30 1zhcA5 MET 49 HB2 0.01 0.09 0.10 -0.04 2.15 2.31 1zhcA5 MET 49 HB3 -0.01 -0.03 -0.04 -0.04 2.03 1.91 1zhcA5 MET 49 HG2 0.05 0.09 0.06 -0.04 2.63 2.79 1zhcA5 MET 49 HG3 0.02 0.02 -0.05 -0.04 2.56 2.51 1zhcA5 MET 49 HE3 0.06 0.00 -0.03 -0.04 2.10 2.09 1zhcA5 LYS 50 H -0.01 0.27 -0.35 -0.55 8.42 7.78 1zhcA5 LYS 50 HA -0.01 0.05 0.45 -0.75 4.32 4.06 1zhcA5 LYS 50 HB2 -0.01 0.12 0.05 -0.04 1.87 2.00 1zhcA5 LYS 50 HB3 -0.00 -0.04 0.07 -0.04 1.79 1.78 1zhcA5 LYS 50 HG2 -0.00 -0.04 0.12 -0.04 1.46 1.49 1zhcA5 LYS 50 HG3 0.00 0.10 0.17 -0.04 1.46 1.69 1zhcA5 LYS 50 HD2 -0.00 -0.05 0.03 -0.04 1.69 1.63 1zhcA5 LYS 50 HD3 -0.00 -0.03 0.01 -0.04 1.68 1.62 1zhcA5 LYS 50 HE2 -0.00 0.00 -0.00 -0.04 2.99 2.95 1zhcA5 LYS 50 HE3 0.00 0.07 0.00 -0.04 2.99 3.02 1zhcA5 LYS 51 H -0.06 0.28 -0.46 -0.55 8.42 7.63 1zhcA5 LYS 51 HA -0.04 0.03 0.35 -0.75 4.32 3.91 1zhcA5 LYS 51 HB2 -0.13 0.13 0.17 -0.04 1.87 2.00 1zhcA5 LYS 51 HB3 -0.14 0.01 -0.03 -0.04 1.79 1.59 1zhcA5 LYS 51 HG2 -0.02 -0.00 0.05 -0.04 1.46 1.44 1zhcA5 LYS 51 HG3 -0.03 -0.05 0.08 -0.04 1.46 1.43 1zhcA5 LYS 51 HD2 -0.01 0.05 0.10 -0.04 1.69 1.78 1zhcA5 LYS 51 HD3 0.02 0.00 0.04 -0.04 1.68 1.71 1zhcA5 LYS 51 HE2 0.01 -0.01 0.01 -0.04 2.99 2.96 1zhcA5 LYS 51 HE3 -0.01 -0.04 0.02 -0.04 2.99 2.92 1zhcA5 GLN 52 H -0.09 0.29 -0.64 -0.55 8.47 7.49 1zhcA5 GLN 52 HA -0.05 0.08 0.59 -0.75 4.36 4.23 1zhcA5 GLN 52 HB2 -0.06 0.21 0.12 -0.04 2.15 2.38 1zhcA5 GLN 52 HB3 -0.03 -0.05 0.11 -0.04 2.02 2.01 1zhcA5 GLN 52 HG2 -0.15 -0.04 -0.06 -0.04 2.40 2.11 1zhcA5 GLN 52 HG3 -0.15 0.07 0.06 -0.04 2.39 2.33 1zhcA5 GLN 52 HE21 -0.07 0.00 -0.02 -0.04 6.97 6.83 1zhcA5 GLN 52 HE22 -0.03 -0.00 0.00 -0.04 7.69 7.62 1zhcA5 LYS 53 H -0.02 0.31 -0.35 -0.55 8.42 7.81 1zhcA5 LYS 53 HA 0.09 0.06 0.48 -0.75 4.32 4.20 1zhcA5 LYS 53 HB2 0.00 0.01 0.20 -0.04 1.87 2.05 1zhcA5 LYS 53 HB3 0.02 0.01 0.21 -0.04 1.79 2.00 1zhcA5 LYS 53 HG2 0.07 -0.02 0.02 -0.04 1.46 1.50 1zhcA5 LYS 53 HG3 -0.01 -0.00 -0.01 -0.04 1.46 1.40 1zhcA5 LYS 53 HD2 0.03 0.01 -0.03 -0.04 1.69 1.66 1zhcA5 LYS 53 HD3 0.10 -0.03 -0.18 -0.04 1.68 1.53 1zhcA5 LYS 53 HE2 0.06 0.01 -0.04 -0.04 2.99 2.97 1zhcA5 LYS 53 HE3 0.00 -0.00 -0.01 -0.04 2.99 2.93 1zhcA5 LEU 54 H 0.01 0.54 0.07 -0.55 8.37 8.44 1zhcA5 LEU 54 HA 0.01 0.05 0.37 -0.75 4.35 4.02 1zhcA5 LEU 54 HB2 -0.01 0.01 0.10 -0.04 1.64 1.71 1zhcA5 LEU 54 HB3 -0.01 0.09 0.05 -0.04 1.64 1.72 1zhcA5 LEU 54 HG -0.03 -0.04 0.07 -0.04 1.64 1.59 1zhcA5 LEU 54 HD13 -0.03 0.00 0.02 -0.04 0.93 0.88 1zhcA5 LEU 54 HD23 -0.02 0.01 -0.04 -0.04 0.89 0.79 1zhcA5 LYS 55 H -0.01 0.15 -0.84 -0.55 8.42 7.17 1zhcA5 LYS 55 HA -0.03 0.10 0.64 -0.75 4.32 4.29 1zhcA5 LYS 55 HB2 -0.03 0.28 0.26 -0.04 1.87 2.34 1zhcA5 LYS 55 HB3 -0.02 0.01 0.05 -0.04 1.79 1.79 1zhcA5 LYS 55 HG2 -0.02 0.00 0.03 -0.04 1.46 1.43 1zhcA5 LYS 55 HG3 -0.02 -0.05 0.06 -0.04 1.46 1.41 1zhcA5 LYS 55 HD2 -0.02 -0.05 -0.07 -0.04 1.69 1.51 1zhcA5 LYS 55 HD3 -0.02 0.19 0.04 -0.04 1.68 1.84 1zhcA5 LYS 55 HE2 -0.02 0.00 0.00 -0.04 2.99 2.94 1zhcA5 LYS 55 HE3 -0.01 -0.03 0.00 -0.04 2.99 2.91 1zhcA5 LEU 56 H 0.02 0.84 0.08 -0.55 8.37 8.76 1zhcA5 LEU 56 HA -0.03 0.01 0.51 -0.75 4.35 4.07 1zhcA5 LEU 56 HB2 0.19 0.21 0.30 -0.04 1.64 2.30 1zhcA5 LEU 56 HB3 0.21 -0.11 0.17 -0.04 1.64 1.88 1zhcA5 LEU 56 HG 0.02 -0.04 0.08 -0.04 1.64 1.66 1zhcA5 LEU 56 HD13 0.03 0.04 0.02 -0.04 0.93 0.98 1zhcA5 LEU 56 HD23 0.03 -0.04 -0.09 -0.04 0.89 0.75 1zhcA5 LYS 57 H -0.06 0.18 -0.84 -0.55 8.42 7.14 1zhcA5 LYS 57 HA -0.63 0.07 0.68 -0.75 4.32 3.69 1zhcA5 LYS 57 HB2 0.08 0.06 -0.00 -0.04 1.87 1.97 1zhcA5 LYS 57 HB3 -0.03 0.04 0.10 -0.04 1.79 1.86 1zhcA5 LYS 57 HG2 -0.02 -0.10 -0.12 -0.04 1.46 1.18 1zhcA5 LYS 57 HG3 0.06 -0.00 0.02 -0.04 1.46 1.49 1zhcA5 LYS 57 HD2 0.06 -0.00 -0.03 -0.04 1.69 1.68 1zhcA5 LYS 57 HD3 0.02 -0.01 -0.05 -0.04 1.68 1.60 1zhcA5 LYS 57 HE2 -0.24 -0.06 -0.08 -0.04 2.99 2.57 1zhcA5 LYS 57 HE3 -0.10 -0.00 -0.03 -0.04 2.99 2.82 1zhcA5 ASP 58 H -0.07 0.38 -0.24 -0.55 8.40 7.93 1zhcA5 ASP 58 HA -0.00 0.02 0.44 -0.75 4.63 4.33 1zhcA5 ASP 58 HB2 -0.03 0.16 0.26 -0.04 2.71 3.06 1zhcA5 ASP 58 HB3 -0.03 0.10 0.16 -0.04 2.70 2.89 1zhcA5 GLU 59 H -0.08 0.30 -0.37 -0.55 8.60 7.90 1zhcA5 GLU 59 HA -0.05 0.08 0.47 -0.75 4.29 4.04 1zhcA5 GLU 59 HB2 -0.08 -0.03 0.02 -0.04 2.09 1.96 1zhcA5 GLU 59 HB3 -0.06 0.03 0.08 -0.04 1.99 1.99 1zhcA5 GLU 59 HG2 -0.10 -0.02 0.06 -0.04 2.34 2.24 1zhcA5 GLU 59 HG3 -0.11 0.04 0.08 -0.04 2.34 2.30 1zhcA5 ILE 60 H -0.16 0.27 -0.22 -0.55 8.25 7.60 1zhcA5 ILE 60 HA -0.02 0.05 0.50 -0.75 4.18 3.96 1zhcA5 ILE 60 HB -0.26 0.07 0.21 -0.04 1.89 1.87 1zhcA5 ILE 60 HG12 -0.12 0.07 0.09 -0.04 1.49 1.49 1zhcA5 ILE 60 HG13 0.02 0.01 0.07 -0.04 1.21 1.27 1zhcA5 ILE 60 HG23 0.08 -0.02 -0.03 -0.04 0.93 0.92 1zhcA5 ILE 60 HD13 0.19 -0.04 -0.14 -0.04 0.88 0.85 1zhcA5 HIS 61 H 0.00 0.83 -0.05 -0.55 8.41 8.65 1zhcA5 HIS 61 HA -0.12 0.04 0.52 -0.75 4.63 4.32 1zhcA5 HIS 61 HB2 -0.07 0.04 0.09 -0.04 3.26 3.28 1zhcA5 HIS 61 HB3 -0.07 0.02 0.11 -0.04 3.20 3.22 1zhcA5 HIS 61 HD2 -0.06 0.02 -0.16 -0.04 6.97 6.72 1zhcA5 HIS 61 HE1 -0.52 -0.02 -0.02 -0.04 7.75 7.14 1zhcA5 SER 62 H 0.02 0.57 -0.21 -0.55 8.46 8.30 1zhcA5 SER 62 HA -0.02 -0.01 0.46 -0.75 4.49 4.16 1zhcA5 SER 62 HB2 -0.01 -0.10 0.08 -0.04 3.95 3.88 1zhcA5 SER 62 HB3 0.01 0.07 0.19 -0.04 3.93 4.16 1zhcA5 MET 63 H -0.05 0.33 -0.57 -0.55 8.47 7.63 1zhcA5 MET 63 HA 0.00 0.02 0.36 -0.75 4.52 4.14 1zhcA5 MET 63 HB2 -0.02 0.24 0.19 -0.04 2.15 2.52 1zhcA5 MET 63 HB3 -0.03 0.09 0.03 -0.04 2.03 2.07 1zhcA5 MET 63 HG2 0.04 -0.02 -0.04 -0.04 2.63 2.57 1zhcA5 MET 63 HG3 0.08 -0.03 -0.06 -0.04 2.56 2.50 1zhcA5 MET 63 HE3 0.12 -0.01 -0.01 -0.04 2.10 2.16 1zhcA5 ILE 64 H -0.13 0.37 -0.34 -0.55 8.25 7.60 1zhcA5 ILE 64 HA -0.05 0.04 0.44 -0.75 4.18 3.86 1zhcA5 ILE 64 HB -0.36 0.19 0.13 -0.04 1.89 1.80 1zhcA5 ILE 64 HG12 -0.20 0.06 -0.21 -0.04 1.49 1.09 1zhcA5 ILE 64 HG13 -0.16 -0.06 0.05 -0.04 1.21 1.00 1zhcA5 ILE 64 HG23 -0.19 -0.02 -0.06 -0.04 0.93 0.63 1zhcA5 ILE 64 HD13 -0.23 0.01 0.12 -0.04 0.88 0.74 1zhcA5 ILE 65 H -0.15 0.40 -0.22 -0.55 8.25 7.72 1zhcA5 ILE 65 HA -0.08 0.01 0.41 -0.75 4.18 3.76 1zhcA5 ILE 65 HB -0.04 0.19 0.19 -0.04 1.89 2.19 1zhcA5 ILE 65 HG12 -0.19 0.27 0.17 -0.04 1.49 1.70 1zhcA5 ILE 65 HG13 -0.02 -0.02 0.03 -0.04 1.21 1.15 1zhcA5 ILE 65 HG23 -0.03 -0.01 -0.01 -0.04 0.93 0.84 1zhcA5 ILE 65 HD13 -0.19 -0.03 -0.01 -0.04 0.88 0.61 1zhcA5 GLU 66 H -0.01 0.61 -0.15 -0.55 8.60 8.50 1zhcA5 GLU 66 HA -0.01 0.04 0.48 -0.75 4.29 4.04 1zhcA5 GLU 66 HB2 0.01 0.13 0.14 -0.04 2.09 2.33 1zhcA5 GLU 66 HB3 0.00 -0.02 0.03 -0.04 1.99 1.96 1zhcA5 GLU 66 HG2 -0.01 -0.03 0.03 -0.04 2.34 2.30 1zhcA5 GLU 66 HG3 -0.01 0.03 0.01 -0.04 2.34 2.34 1zhcA5 TYR 67 H 0.09 0.24 -0.58 -0.55 8.29 7.49 1zhcA5 TYR 67 HA -0.03 0.08 0.67 -0.75 4.56 4.52 1zhcA5 TYR 67 HB2 -0.05 0.24 0.18 -0.04 3.06 3.39 1zhcA5 TYR 67 HB3 -0.06 0.01 0.12 -0.04 2.98 3.02 1zhcA5 TYR 67 HD2 -0.03 0.01 -0.05 -0.04 7.15 7.03 1zhcA5 TYR 67 HE2 -0.03 0.01 -0.00 -0.04 6.85 6.78 1zhcA5 ARG 68 H 0.05 0.88 0.15 -0.55 8.46 8.99 1zhcA5 ARG 68 HA 0.05 0.07 0.60 -0.75 4.34 4.31 1zhcA5 ARG 68 HB2 0.01 -0.04 0.10 -0.04 1.90 1.92 1zhcA5 ARG 68 HB3 0.00 -0.00 0.11 -0.04 1.80 1.87 1zhcA5 ARG 68 HG2 -0.03 0.16 0.29 -0.04 1.67 2.05 1zhcA5 ARG 68 HG3 -0.02 0.01 -0.11 -0.04 1.67 1.51 1zhcA5 ARG 68 HD2 -0.08 -0.04 -0.06 -0.04 3.22 3.00 1zhcA5 ARG 68 HD3 -0.08 -0.03 -0.02 -0.04 3.22 3.05 1zhcA5 GLU 69 H -0.01 0.40 -0.20 -0.55 8.60 8.24 1zhcA5 GLU 69 HA -0.01 0.13 0.66 -0.75 4.29 4.31 1zhcA5 GLU 69 HB2 -0.02 0.32 0.18 -0.04 2.09 2.53 1zhcA5 GLU 69 HB3 -0.02 0.01 -0.01 -0.04 1.99 1.93 1zhcA5 GLU 69 HG2 -0.01 -0.01 0.02 -0.04 2.34 2.30 1zhcA5 GLU 69 HG3 -0.01 -0.02 0.11 -0.04 2.34 2.37 1zhcA5 LYS 70 H -0.06 0.19 -0.40 -0.55 8.42 7.60 1zhcA5 LYS 70 HA -0.06 0.14 0.74 -0.75 4.32 4.39 1zhcA5 LYS 70 HB2 -0.11 -0.05 0.12 -0.04 1.87 1.79 1zhcA5 LYS 70 HB3 -0.08 0.17 0.20 -0.04 1.79 2.04 1zhcA5 LYS 70 HG2 -0.25 0.08 0.21 -0.04 1.46 1.46 1zhcA5 LYS 70 HG3 -0.24 0.01 0.25 -0.04 1.46 1.44 1zhcA5 LYS 70 HD2 -0.48 0.01 -0.04 -0.04 1.69 1.13 1zhcA5 LYS 70 HD3 -0.20 -0.07 -0.22 -0.04 1.68 1.16 1zhcA5 LYS 70 HE2 -0.21 -0.02 -0.01 -0.04 2.99 2.71 1zhcA5 LYS 70 HE3 -0.18 0.00 0.01 -0.04 2.99 2.79 1zhcA5 GLN 71 H -0.09 0.40 -0.11 -0.55 8.47 8.12 1zhcA5 GLN 71 HA -0.09 0.09 0.55 -0.75 4.36 4.16 1zhcA5 GLN 71 HB2 -0.10 0.21 0.23 -0.04 2.15 2.45 1zhcA5 GLN 71 HB3 0.00 0.01 0.11 -0.04 2.02 2.09 1zhcA5 GLN 71 HG2 -0.02 -0.03 0.13 -0.04 2.40 2.43 1zhcA5 GLN 71 HG3 -0.01 -0.00 0.06 -0.04 2.39 2.39 1zhcA5 GLN 71 HE21 0.11 0.00 -0.00 -0.04 6.97 7.03 1zhcA5 GLN 71 HE22 0.06 -0.03 -0.02 -0.04 7.69 7.66 1zhcA5 LYS 72 H -0.03 0.16 -0.48 -0.55 8.42 7.52 1zhcA5 LYS 72 HA -0.01 0.17 0.69 -0.75 4.32 4.42 1zhcA5 LYS 72 HB2 0.00 0.03 0.11 -0.04 1.87 1.97 1zhcA5 LYS 72 HB3 -0.01 0.08 0.13 -0.04 1.79 1.95 1zhcA5 LYS 72 HG2 -0.00 -0.03 0.06 -0.04 1.46 1.44 1zhcA5 LYS 72 HG3 0.00 -0.02 0.05 -0.04 1.46 1.46 1zhcA5 LYS 72 HD2 0.01 -0.04 -0.01 -0.04 1.69 1.61 1zhcA5 LYS 72 HD3 0.00 0.02 0.01 -0.04 1.68 1.66 1zhcA5 LYS 72 HE2 -0.01 0.08 -0.14 -0.04 2.99 2.88 1zhcA5 LYS 72 HE3 -0.00 -0.01 -0.11 -0.04 2.99 2.82 1zhcA5 SER 73 H -0.03 0.02 -0.55 -0.55 8.46 7.35 1zhcA5 SER 73 HA -0.02 0.10 0.61 -0.75 4.49 4.43 1zhcA5 SER 73 HB2 -0.03 0.01 0.34 -0.04 3.95 4.22 1zhcA5 SER 73 HB3 -0.02 -0.06 0.04 -0.04 3.93 3.85 1zhcA5 GLU 74 H -0.04 0.46 -0.13 -0.55 8.60 8.34 1zhcA5 GLU 74 HA -0.03 0.10 0.64 -0.75 4.29 4.25 1zhcA5 GLU 74 HB2 -0.06 0.03 0.17 -0.04 2.09 2.19 1zhcA5 GLU 74 HB3 -0.05 -0.07 0.04 -0.04 1.99 1.88 1zhcA5 GLU 74 HG2 -0.04 -0.05 0.02 -0.04 2.34 2.23 1zhcA5 GLU 74 HG3 -0.05 -0.04 0.13 -0.04 2.34 2.34 1zhcA5 ARG 75 H -0.03 0.12 -0.18 -0.55 8.46 7.82 1zhcA5 ARG 75 HA -0.02 0.08 0.72 -0.75 4.34 4.36 1zhcA5 ARG 75 HB2 -0.03 -0.15 0.22 -0.04 1.90 1.90 1zhcA5 ARG 75 HB3 -0.01 0.10 0.06 -0.04 1.80 1.91 1zhcA5 ARG 75 HG2 -0.01 -0.01 0.11 -0.04 1.67 1.72 1zhcA5 ARG 75 HG3 -0.02 -0.09 0.04 -0.04 1.67 1.56 1zhcA5 ARG 75 HD2 -0.00 0.17 -0.06 -0.04 3.22 3.29 1zhcA5 ARG 75 HD3 -0.00 -0.07 0.01 -0.04 3.22 3.12 1zhcA5 ALA 76 H -0.02 -0.13 -0.36 -0.55 8.40 7.35 1zhcA5 ALA 76 HA -0.01 0.13 0.29 -0.75 4.34 4.00 1zhcA5 ALA 76 HB3 -0.01 0.04 -0.16 -0.04 1.41 1.24