============================================================================= 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 -14.290 1.349 9.740 -99.200 -91.000 HIS 3 0.900 -13.645 -4.261 10.614 -99.200 -91.000 PHE 5 1.000 -7.163 1.758 3.951 -99.200 -91.000 HIS 18 0.900 9.717 -5.729 -1.803 -99.200 -91.000 PHE 19 1.000 9.795 -3.245 7.807 -99.200 -91.000 PHE 23 1.000 6.397 0.881 7.946 -99.200 -91.000 HIS 26 0.900 2.674 4.605 2.808 -99.200 -91.000 HIS 48 0.900 5.384 17.939 -4.866 -99.200 -91.000 HIS 61 0.900 -5.264 -0.646 -0.608 -99.200 -91.000 TYR 67 0.840 0.152 -11.376 4.351 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zhcA4 MET 1 HA 0.06 0.07 0.19 -0.75 4.52 4.09 1zhcA4 MET 1 HB2 0.07 0.05 0.05 -0.04 2.15 2.28 1zhcA4 MET 1 HB3 0.04 -0.19 0.06 -0.04 2.03 1.89 1zhcA4 MET 1 HG2 0.01 -0.01 -0.07 -0.04 2.63 2.52 1zhcA4 MET 1 HG3 0.05 0.04 -0.03 -0.04 2.56 2.58 1zhcA4 MET 1 HE3 0.04 0.00 0.02 -0.04 2.10 2.12 1zhcA4 PHE 2 H 0.08 -0.10 0.09 -0.55 8.34 7.86 1zhcA4 PHE 2 HA -0.07 0.20 0.57 -0.75 4.62 4.57 1zhcA4 PHE 2 HB2 -0.22 0.08 -0.32 -0.04 3.15 2.65 1zhcA4 PHE 2 HB3 -0.65 -0.07 0.03 -0.04 3.06 2.33 1zhcA4 PHE 2 HD2 -0.01 0.03 -0.07 -0.04 7.28 7.19 1zhcA4 PHE 2 HE2 0.01 0.01 -0.00 -0.04 7.38 7.36 1zhcA4 PHE 2 HZ 0.00 0.01 0.00 -0.04 7.32 7.29 1zhcA4 HIS 3 H -0.16 0.16 0.22 -0.55 8.41 8.08 1zhcA4 HIS 3 HA 0.16 0.26 0.77 -0.75 4.63 5.06 1zhcA4 HIS 3 HB2 0.09 0.02 0.12 -0.04 3.26 3.45 1zhcA4 HIS 3 HB3 0.09 0.08 0.10 -0.04 3.20 3.43 1zhcA4 HIS 3 HD2 0.05 0.04 0.04 -0.04 6.97 7.06 1zhcA4 HIS 3 HE1 -0.06 0.06 -0.03 -0.04 7.75 7.67 1zhcA4 GLU 4 H 0.15 0.14 0.15 -0.55 8.60 8.50 1zhcA4 GLU 4 HA 0.08 0.08 0.56 -0.75 4.29 4.26 1zhcA4 GLU 4 HB2 0.09 0.14 0.05 -0.04 2.09 2.33 1zhcA4 GLU 4 HB3 0.04 0.06 0.13 -0.04 1.99 2.19 1zhcA4 GLU 4 HG2 0.07 0.06 0.02 -0.04 2.34 2.46 1zhcA4 GLU 4 HG3 0.13 -0.12 0.08 -0.04 2.34 2.38 1zhcA4 PHE 5 H 0.21 0.02 -0.74 -0.55 8.34 7.28 1zhcA4 PHE 5 HA 0.05 0.22 0.64 -0.75 4.62 4.78 1zhcA4 PHE 5 HB2 0.02 0.09 -0.17 -0.04 3.15 3.04 1zhcA4 PHE 5 HB3 -0.05 0.10 -0.19 -0.04 3.06 2.88 1zhcA4 PHE 5 HD2 0.05 0.03 -0.13 -0.04 7.28 7.19 1zhcA4 PHE 5 HE2 -0.05 0.00 -0.03 -0.04 7.38 7.27 1zhcA4 PHE 5 HZ -0.05 -0.01 -0.03 -0.04 7.32 7.19 1zhcA4 ARG 6 H 0.15 0.04 -0.27 -0.55 8.46 7.83 1zhcA4 ARG 6 HA 0.07 0.25 0.90 -0.75 4.34 4.81 1zhcA4 ARG 6 HB2 0.09 0.06 -0.03 -0.04 1.90 1.99 1zhcA4 ARG 6 HB3 0.09 0.07 0.13 -0.04 1.80 2.04 1zhcA4 ARG 6 HG2 0.05 -0.02 0.08 -0.04 1.67 1.74 1zhcA4 ARG 6 HG3 0.05 0.03 0.01 -0.04 1.67 1.72 1zhcA4 ARG 6 HD2 0.07 0.01 -0.05 -0.04 3.22 3.21 1zhcA4 ARG 6 HD3 0.05 -0.01 -0.50 -0.04 3.22 2.72 1zhcA4 ASP 7 H 0.09 0.48 0.26 -0.55 8.40 8.68 1zhcA4 ASP 7 HA 0.01 0.20 0.75 -0.75 4.63 4.84 1zhcA4 ASP 7 HB2 0.07 -0.00 0.07 -0.04 2.71 2.80 1zhcA4 ASP 7 HB3 0.02 0.02 0.07 -0.04 2.70 2.77 1zhcA4 GLU 8 H 0.01 -0.03 -0.09 -0.55 8.60 7.95 1zhcA4 GLU 8 HA -0.11 0.18 0.76 -0.75 4.29 4.37 1zhcA4 GLU 8 HB2 -0.00 -0.22 0.33 -0.04 2.09 2.15 1zhcA4 GLU 8 HB3 -0.08 0.09 0.07 -0.04 1.99 2.02 1zhcA4 GLU 8 HG2 -0.10 0.01 0.08 -0.04 2.34 2.28 1zhcA4 GLU 8 HG3 -0.01 -0.02 0.01 -0.04 2.34 2.27 1zhcA4 ILE 9 H -0.06 -0.05 -0.60 -0.55 8.25 6.99 1zhcA4 ILE 9 HA -0.13 0.15 0.60 -0.75 4.18 4.05 1zhcA4 ILE 9 HB -0.12 0.21 -0.09 -0.04 1.89 1.84 1zhcA4 ILE 9 HG12 -0.30 -0.03 -0.01 -0.04 1.49 1.11 1zhcA4 ILE 9 HG13 -0.30 -0.17 0.12 -0.04 1.21 0.82 1zhcA4 ILE 9 HG23 -0.09 -0.01 -0.08 -0.04 0.93 0.71 1zhcA4 ILE 9 HD13 -1.32 -0.00 0.07 -0.04 0.88 -0.41 1zhcA4 SER 10 H -0.04 0.12 -0.56 -0.55 8.46 7.43 1zhcA4 SER 10 HA 0.00 0.15 0.69 -0.75 4.49 4.58 1zhcA4 SER 10 HB2 0.02 0.03 0.11 -0.04 3.95 4.06 1zhcA4 SER 10 HB3 -0.01 0.08 0.06 -0.04 3.93 4.02 1zhcA4 VAL 11 H -0.09 0.11 -0.44 -0.55 8.24 7.26 1zhcA4 VAL 11 HA -0.12 0.20 0.66 -0.75 4.13 4.12 1zhcA4 VAL 11 HB -0.14 0.10 0.16 -0.04 2.12 2.20 1zhcA4 VAL 11 HG13 -0.12 -0.01 -0.04 -0.04 0.97 0.76 1zhcA4 VAL 11 HG23 -0.05 -0.06 0.03 -0.04 0.95 0.82 1zhcA4 LEU 12 H -0.21 0.18 -0.23 -0.55 8.37 7.56 1zhcA4 LEU 12 HA -0.39 0.19 0.64 -0.75 4.35 4.04 1zhcA4 LEU 12 HB2 -0.26 0.04 0.01 -0.04 1.64 1.40 1zhcA4 LEU 12 HB3 -0.71 -0.01 0.02 -0.04 1.64 0.90 1zhcA4 LEU 12 HG -0.34 0.02 0.18 -0.04 1.64 1.45 1zhcA4 LEU 12 HD13 -0.22 -0.07 0.08 -0.04 0.93 0.67 1zhcA4 LEU 12 HD23 -1.33 -0.00 -0.07 -0.04 0.89 -0.56 1zhcA4 LYS 13 H -0.12 0.20 -0.18 -0.55 8.42 7.77 1zhcA4 LYS 13 HA 0.02 0.06 0.58 -0.75 4.32 4.22 1zhcA4 LYS 13 HB2 0.06 -0.03 0.12 -0.04 1.87 1.98 1zhcA4 LYS 13 HB3 0.01 0.38 0.22 -0.04 1.79 2.37 1zhcA4 LYS 13 HG2 0.41 -0.09 -0.21 -0.04 1.46 1.52 1zhcA4 LYS 13 HG3 0.31 -0.05 -0.02 -0.04 1.46 1.66 1zhcA4 LYS 13 HD2 0.06 -0.04 0.05 -0.04 1.69 1.72 1zhcA4 LYS 13 HD3 0.41 -0.05 -0.22 -0.04 1.68 1.78 1zhcA4 LYS 13 HE2 0.16 -0.02 -0.03 -0.04 2.99 3.05 1zhcA4 LYS 13 HE3 0.15 -0.06 -0.13 -0.04 2.99 2.91 1zhcA4 ALA 14 H -0.14 0.11 -0.43 -0.55 8.40 7.40 1zhcA4 ALA 14 HA -0.75 0.08 0.51 -0.75 4.34 3.43 1zhcA4 ALA 14 HB3 -0.22 0.00 0.11 -0.04 1.41 1.26 1zhcA4 ASN 15 H -0.26 -0.04 -0.94 -0.55 8.53 6.74 1zhcA4 ASN 15 HA -0.46 0.18 0.79 -0.75 4.76 4.51 1zhcA4 ASN 15 HB2 -0.17 0.26 0.05 -0.04 2.88 2.98 1zhcA4 ASN 15 HB3 -0.17 -0.09 0.12 -0.04 2.79 2.61 1zhcA4 ASN 15 HD21 -0.13 -0.05 -0.05 -0.04 7.03 6.77 1zhcA4 ASN 15 HD22 -0.14 -0.05 0.01 -0.04 7.74 7.52 1zhcA4 ASN 16 H -0.19 0.05 -0.24 -0.55 8.53 7.60 1zhcA4 ASN 16 HA -0.01 0.17 0.66 -0.75 4.76 4.83 1zhcA4 ASN 16 HB2 0.05 0.12 0.25 -0.04 2.88 3.26 1zhcA4 ASN 16 HB3 0.13 -0.29 0.05 -0.04 2.79 2.65 1zhcA4 ASN 16 HD21 0.14 -0.12 0.03 -0.04 7.03 7.03 1zhcA4 ASN 16 HD22 0.23 0.01 0.00 -0.04 7.74 7.95 1zhcA4 PRO 17 HA 0.17 0.17 0.45 -0.51 4.44 4.71 1zhcA4 PRO 17 HB2 0.03 0.02 0.01 -0.04 2.28 2.31 1zhcA4 PRO 17 HB3 0.04 0.09 0.13 -0.04 2.02 2.24 1zhcA4 PRO 17 HG2 0.06 -0.06 0.15 -0.04 2.03 2.14 1zhcA4 PRO 17 HG3 0.03 0.11 0.12 -0.04 2.03 2.24 1zhcA4 PRO 17 HD2 0.09 0.08 0.27 -0.04 3.68 4.08 1zhcA4 PRO 17 HD3 0.04 0.26 0.25 -0.04 3.65 4.15 1zhcA4 HIS 18 H 0.21 0.22 -0.02 -0.55 8.41 8.27 1zhcA4 HIS 18 HA 0.08 0.09 0.41 -0.75 4.63 4.46 1zhcA4 HIS 18 HB2 0.08 0.05 0.12 -0.04 3.26 3.47 1zhcA4 HIS 18 HB3 0.09 0.03 -0.06 -0.04 3.20 3.22 1zhcA4 HIS 18 HD2 0.04 -0.14 0.14 -0.04 6.97 6.96 1zhcA4 HIS 18 HE1 0.02 0.04 0.01 -0.04 7.75 7.78 1zhcA4 PHE 19 H 0.41 0.21 -0.87 -0.55 8.34 7.54 1zhcA4 PHE 19 HA 0.18 -0.08 0.30 -0.75 4.62 4.27 1zhcA4 PHE 19 HB2 -0.03 0.17 0.15 -0.04 3.15 3.40 1zhcA4 PHE 19 HB3 -0.02 0.12 0.06 -0.04 3.06 3.18 1zhcA4 PHE 19 HD2 -0.46 -0.04 -0.02 -0.04 7.28 6.73 1zhcA4 PHE 19 HE2 -0.08 -0.03 -0.05 -0.04 7.38 7.18 1zhcA4 PHE 19 HZ -0.01 -0.03 -0.06 -0.04 7.32 7.17 1zhcA4 ASP 20 H 0.11 0.47 -0.44 -0.55 8.40 8.00 1zhcA4 ASP 20 HA -0.75 0.06 0.32 -0.75 4.63 3.51 1zhcA4 ASP 20 HB2 -0.01 0.06 0.14 -0.04 2.71 2.86 1zhcA4 ASP 20 HB3 -0.08 -0.02 -0.02 -0.04 2.70 2.54 1zhcA4 LYS 21 H 0.05 0.30 -0.15 -0.55 8.42 8.06 1zhcA4 LYS 21 HA -0.01 0.15 0.79 -0.75 4.32 4.49 1zhcA4 LYS 21 HB2 0.14 0.03 0.18 -0.04 1.87 2.18 1zhcA4 LYS 21 HB3 0.06 0.01 -0.01 -0.04 1.79 1.81 1zhcA4 LYS 21 HG2 0.03 0.01 0.02 -0.04 1.46 1.48 1zhcA4 LYS 21 HG3 0.01 0.03 -0.00 -0.04 1.46 1.46 1zhcA4 LYS 21 HD2 0.01 0.02 -0.02 -0.04 1.69 1.67 1zhcA4 LYS 21 HD3 0.03 -0.03 -0.01 -0.04 1.68 1.63 1zhcA4 LYS 21 HE2 0.07 0.00 0.01 -0.04 2.99 3.04 1zhcA4 LYS 21 HE3 0.02 0.01 0.01 -0.04 2.99 2.99 1zhcA4 ILE 22 H 0.11 0.57 0.16 -0.55 8.25 8.55 1zhcA4 ILE 22 HA 0.02 0.05 0.44 -0.75 4.18 3.93 1zhcA4 ILE 22 HB 0.11 0.00 -0.16 -0.04 1.89 1.80 1zhcA4 ILE 22 HG12 -0.14 -0.01 0.02 -0.04 1.49 1.32 1zhcA4 ILE 22 HG13 0.05 0.19 0.07 -0.04 1.21 1.48 1zhcA4 ILE 22 HG23 -0.03 0.01 -0.08 -0.04 0.93 0.79 1zhcA4 ILE 22 HD13 -0.50 -0.00 -0.06 -0.04 0.88 0.27 1zhcA4 PHE 23 H 0.17 0.47 -0.05 -0.55 8.34 8.38 1zhcA4 PHE 23 HA 0.12 0.07 0.73 -0.75 4.62 4.79 1zhcA4 PHE 23 HB2 0.24 0.01 0.09 -0.04 3.15 3.46 1zhcA4 PHE 23 HB3 -0.04 0.22 0.07 -0.04 3.06 3.27 1zhcA4 PHE 23 HD2 0.05 0.01 -0.18 -0.04 7.28 7.13 1zhcA4 PHE 23 HE2 0.10 -0.00 -0.06 -0.04 7.38 7.38 1zhcA4 PHE 23 HZ 0.07 0.00 -0.02 -0.04 7.32 7.33 1zhcA4 GLU 24 H -0.02 0.35 -0.30 -0.55 8.60 8.09 1zhcA4 GLU 24 HA -0.16 0.05 0.52 -0.75 4.29 3.95 1zhcA4 GLU 24 HB2 -0.12 0.09 0.24 -0.04 2.09 2.27 1zhcA4 GLU 24 HB3 -0.07 0.06 0.31 -0.04 1.99 2.25 1zhcA4 GLU 24 HG2 -0.05 -0.02 0.01 -0.04 2.34 2.23 1zhcA4 GLU 24 HG3 -0.07 -0.10 0.00 -0.04 2.34 2.13 1zhcA4 LYS 25 H -0.04 0.55 -0.11 -0.55 8.42 8.26 1zhcA4 LYS 25 HA -0.05 0.07 0.52 -0.75 4.32 4.11 1zhcA4 LYS 25 HB2 -0.01 0.30 0.21 -0.04 1.87 2.33 1zhcA4 LYS 25 HB3 -0.01 -0.03 -0.01 -0.04 1.79 1.70 1zhcA4 LYS 25 HG2 -0.01 -0.02 0.03 -0.04 1.46 1.42 1zhcA4 LYS 25 HG3 -0.02 -0.03 0.07 -0.04 1.46 1.43 1zhcA4 LYS 25 HD2 -0.03 -0.04 -0.02 -0.04 1.69 1.56 1zhcA4 LYS 25 HD3 -0.01 0.22 0.15 -0.04 1.68 1.99 1zhcA4 LYS 25 HE2 -0.01 -0.01 0.01 -0.04 2.99 2.93 1zhcA4 LYS 25 HE3 -0.01 -0.00 0.02 -0.04 2.99 2.96 1zhcA4 HIS 26 H 0.01 0.27 -0.34 -0.55 8.41 7.81 1zhcA4 HIS 26 HA -0.09 0.04 0.53 -0.75 4.63 4.36 1zhcA4 HIS 26 HB2 -0.05 0.15 0.24 -0.04 3.26 3.56 1zhcA4 HIS 26 HB3 -0.12 0.04 0.23 -0.04 3.20 3.31 1zhcA4 HIS 26 HD2 0.01 0.01 -0.03 -0.04 6.97 6.92 1zhcA4 HIS 26 HE1 -0.02 -0.04 -0.05 -0.04 7.75 7.60 1zhcA4 ASN 27 H -0.35 0.58 -0.22 -0.55 8.53 7.99 1zhcA4 ASN 27 HA -0.48 0.00 0.44 -0.75 4.76 3.96 1zhcA4 ASN 27 HB2 -1.33 0.09 0.16 -0.04 2.88 1.76 1zhcA4 ASN 27 HB3 -0.47 0.05 0.14 -0.04 2.79 2.47 1zhcA4 ASN 27 HD21 -0.09 -0.02 -0.00 -0.04 7.03 6.88 1zhcA4 ASN 27 HD22 -0.44 0.00 0.02 -0.04 7.74 7.28 1zhcA4 GLN 28 H -0.18 0.36 -0.47 -0.55 8.47 7.64 1zhcA4 GLN 28 HA -0.10 0.06 0.48 -0.75 4.36 4.04 1zhcA4 GLN 28 HB2 -0.09 0.31 0.26 -0.04 2.15 2.59 1zhcA4 GLN 28 HB3 -0.06 -0.04 -0.02 -0.04 2.02 1.85 1zhcA4 GLN 28 HG2 -0.07 0.03 0.05 -0.04 2.40 2.36 1zhcA4 GLN 28 HG3 -0.05 -0.02 0.03 -0.04 2.39 2.30 1zhcA4 GLN 28 HE21 -0.03 -0.02 0.00 -0.04 6.97 6.88 1zhcA4 GLN 28 HE22 -0.04 0.01 -0.00 -0.04 7.69 7.62 1zhcA4 LEU 29 H -0.11 0.39 -0.31 -0.55 8.37 7.80 1zhcA4 LEU 29 HA -0.06 0.05 0.47 -0.75 4.35 4.06 1zhcA4 LEU 29 HB2 -0.03 0.15 0.21 -0.04 1.64 1.93 1zhcA4 LEU 29 HB3 -0.03 -0.04 -0.04 -0.04 1.64 1.49 1zhcA4 LEU 29 HG -0.03 0.25 0.14 -0.04 1.64 1.96 1zhcA4 LEU 29 HD13 0.02 -0.04 -0.05 -0.04 0.93 0.82 1zhcA4 LEU 29 HD23 -0.05 -0.02 0.03 -0.04 0.89 0.81 1zhcA4 ASP 30 H -0.20 0.66 -0.04 -0.55 8.40 8.26 1zhcA4 ASP 30 HA -0.09 -0.02 0.38 -0.75 4.63 4.15 1zhcA4 ASP 30 HB2 -0.31 0.05 0.12 -0.04 2.71 2.53 1zhcA4 ASP 30 HB3 -0.25 0.13 0.08 -0.04 2.70 2.63 1zhcA4 ASP 31 H -0.12 0.28 -0.79 -0.55 8.40 7.22 1zhcA4 ASP 31 HA -0.06 0.03 0.54 -0.75 4.63 4.39 1zhcA4 ASP 31 HB2 -0.09 0.15 0.25 -0.04 2.71 2.98 1zhcA4 ASP 31 HB3 -0.05 -0.04 0.03 -0.04 2.70 2.59 1zhcA4 ASP 32 H -0.06 0.39 -0.29 -0.55 8.40 7.89 1zhcA4 ASP 32 HA -0.03 0.08 0.68 -0.75 4.63 4.60 1zhcA4 ASP 32 HB2 -0.05 0.12 0.28 -0.04 2.71 3.02 1zhcA4 ASP 32 HB3 -0.03 -0.08 0.05 -0.04 2.70 2.59 1zhcA4 ILE 33 H -0.05 0.58 -0.01 -0.55 8.25 8.22 1zhcA4 ILE 33 HA -0.02 0.06 0.55 -0.75 4.18 4.01 1zhcA4 ILE 33 HB -0.02 -0.03 0.02 -0.04 1.89 1.82 1zhcA4 ILE 33 HG12 -0.04 -0.06 0.01 -0.04 1.49 1.36 1zhcA4 ILE 33 HG13 -0.04 0.26 0.16 -0.04 1.21 1.55 1zhcA4 ILE 33 HG23 -0.04 -0.04 -0.31 -0.04 0.93 0.50 1zhcA4 ILE 33 HD13 -0.02 -0.02 -0.21 -0.04 0.88 0.59 1zhcA4 LYS 34 H -0.04 0.46 -0.20 -0.55 8.42 8.09 1zhcA4 LYS 34 HA -0.02 0.09 0.57 -0.75 4.32 4.22 1zhcA4 LYS 34 HB2 -0.02 -0.03 0.05 -0.04 1.87 1.84 1zhcA4 LYS 34 HB3 -0.03 0.07 0.14 -0.04 1.79 1.93 1zhcA4 LYS 34 HG2 -0.04 0.03 0.28 -0.04 1.46 1.70 1zhcA4 LYS 34 HG3 -0.02 0.01 -0.05 -0.04 1.46 1.35 1zhcA4 LYS 34 HD2 -0.04 0.00 -0.02 -0.04 1.69 1.59 1zhcA4 LYS 34 HD3 -0.04 -0.02 0.05 -0.04 1.68 1.62 1zhcA4 LYS 34 HE2 -0.02 -0.03 -0.04 -0.04 2.99 2.86 1zhcA4 LYS 34 HE3 -0.02 -0.01 -0.02 -0.04 2.99 2.90 1zhcA4 THR 35 H -0.02 0.35 -0.26 -0.55 8.28 7.80 1zhcA4 THR 35 HA -0.01 0.07 0.46 -0.75 4.39 4.16 1zhcA4 THR 35 HB -0.02 0.17 0.21 -0.04 4.32 4.64 1zhcA4 THR 35 HG23 -0.02 -0.04 0.06 -0.04 1.22 1.18 1zhcA4 ALA 36 H -0.01 0.20 -0.66 -0.55 8.40 7.38 1zhcA4 ALA 36 HA -0.00 0.06 0.67 -0.75 4.34 4.32 1zhcA4 ALA 36 HB3 -0.00 0.02 0.09 -0.04 1.41 1.47 1zhcA4 GLU 37 H -0.01 0.21 -0.38 -0.55 8.60 7.88 1zhcA4 GLU 37 HA -0.00 0.03 0.62 -0.75 4.29 4.19 1zhcA4 GLU 37 HB2 -0.01 0.10 0.30 -0.04 2.09 2.45 1zhcA4 GLU 37 HB3 -0.01 -0.02 0.02 -0.04 1.99 1.94 1zhcA4 GLU 37 HG2 -0.00 -0.08 0.06 -0.04 2.34 2.28 1zhcA4 GLU 37 HG3 -0.00 0.12 0.10 -0.04 2.34 2.51 1zhcA4 GLN 38 H -0.01 0.31 -0.27 -0.55 8.47 7.96 1zhcA4 GLN 38 HA -0.00 0.05 0.37 -0.75 4.36 4.02 1zhcA4 GLN 38 HB2 -0.01 0.08 0.10 -0.04 2.15 2.29 1zhcA4 GLN 38 HB3 -0.00 -0.02 -0.04 -0.04 2.02 1.91 1zhcA4 GLN 38 HG2 -0.00 -0.04 0.05 -0.04 2.40 2.36 1zhcA4 GLN 38 HG3 -0.01 0.18 0.06 -0.04 2.39 2.59 1zhcA4 GLN 38 HE21 -0.00 -0.02 0.00 -0.04 6.97 6.90 1zhcA4 GLN 38 HE22 -0.00 -0.01 -0.00 -0.04 7.69 7.64 1zhcA4 GLN 39 H -0.00 -0.01 -0.36 -0.55 8.47 7.56 1zhcA4 GLN 39 HA -0.00 0.25 0.86 -0.75 4.36 4.72 1zhcA4 GLN 39 HB2 -0.00 0.02 0.00 -0.04 2.15 2.13 1zhcA4 GLN 39 HB3 -0.00 0.01 -0.09 -0.04 2.02 1.90 1zhcA4 GLN 39 HG2 -0.00 -0.16 -0.24 -0.04 2.40 1.96 1zhcA4 GLN 39 HG3 -0.00 0.01 -0.07 -0.04 2.39 2.29 1zhcA4 GLN 39 HE21 -0.00 -0.27 0.18 -0.04 6.97 6.84 1zhcA4 GLN 39 HE22 -0.00 0.44 0.30 -0.04 7.69 8.38 1zhcA4 ASN 40 H -0.00 0.09 -0.13 -0.55 8.53 7.94 1zhcA4 ASN 40 HA 0.00 0.18 0.41 -0.75 4.76 4.60 1zhcA4 ASN 40 HB2 0.00 0.28 -0.32 -0.04 2.88 2.80 1zhcA4 ASN 40 HB3 0.00 -0.14 0.19 -0.04 2.79 2.80 1zhcA4 ASN 40 HD21 0.00 0.01 0.00 -0.04 7.03 7.00 1zhcA4 ASN 40 HD22 0.00 -0.14 -0.02 -0.04 7.74 7.55 1zhcA4 ALA 41 H 0.00 0.15 0.01 -0.55 8.40 8.01 1zhcA4 ALA 41 HA 0.00 0.10 0.26 -0.75 4.34 3.95 1zhcA4 ALA 41 HB3 0.00 0.00 0.07 -0.04 1.41 1.44 1zhcA4 SER 42 H 0.00 0.05 -0.63 -0.55 8.46 7.34 1zhcA4 SER 42 HA 0.00 0.16 0.53 -0.75 4.49 4.43 1zhcA4 SER 42 HB2 0.00 0.06 -0.36 -0.04 3.95 3.62 1zhcA4 SER 42 HB3 0.00 -0.29 -0.01 -0.04 3.93 3.59 1zhcA4 ASP 43 H 0.00 0.31 0.14 -0.55 8.40 8.30 1zhcA4 ASP 43 HA 0.01 0.12 0.41 -0.75 4.63 4.42 1zhcA4 ASP 43 HB2 0.00 0.01 0.20 -0.04 2.71 2.88 1zhcA4 ASP 43 HB3 0.00 0.05 -0.01 -0.04 2.70 2.70 1zhcA4 ALA 44 H 0.00 0.15 -0.13 -0.55 8.40 7.88 1zhcA4 ALA 44 HA 0.01 0.11 0.37 -0.75 4.34 4.08 1zhcA4 ALA 44 HB3 -0.02 0.04 0.03 -0.04 1.41 1.42 1zhcA4 GLU 45 H 0.01 0.09 -0.61 -0.55 8.60 7.55 1zhcA4 GLU 45 HA 0.06 0.11 0.55 -0.75 4.29 4.26 1zhcA4 GLU 45 HB2 0.01 -0.05 0.04 -0.04 2.09 2.05 1zhcA4 GLU 45 HB3 0.02 0.06 0.08 -0.04 1.99 2.11 1zhcA4 GLU 45 HG2 0.02 0.01 -0.03 -0.04 2.34 2.30 1zhcA4 GLU 45 HG3 0.03 -0.00 -0.02 -0.04 2.34 2.32 1zhcA4 VAL 46 H 0.02 0.71 0.10 -0.55 8.24 8.52 1zhcA4 VAL 46 HA 0.01 0.08 0.54 -0.75 4.13 4.01 1zhcA4 VAL 46 HB 0.01 0.04 0.05 -0.04 2.12 2.18 1zhcA4 VAL 46 HG13 0.00 0.00 -0.02 -0.04 0.97 0.92 1zhcA4 VAL 46 HG23 0.01 0.03 -0.08 -0.04 0.95 0.86 1zhcA4 SER 47 H 0.03 0.57 -0.17 -0.55 8.46 8.36 1zhcA4 SER 47 HA 0.02 0.08 0.61 -0.75 4.49 4.45 1zhcA4 SER 47 HB2 0.02 0.13 0.08 -0.04 3.95 4.14 1zhcA4 SER 47 HB3 0.04 0.01 -0.01 -0.04 3.93 3.93 1zhcA4 HIS 48 H 0.12 0.21 -0.49 -0.55 8.41 7.71 1zhcA4 HIS 48 HA -0.00 0.10 0.62 -0.75 4.63 4.59 1zhcA4 HIS 48 HB2 -0.00 0.24 0.19 -0.04 3.26 3.65 1zhcA4 HIS 48 HB3 -0.00 0.07 0.14 -0.04 3.20 3.36 1zhcA4 HIS 48 HD2 -0.00 -0.01 0.08 -0.04 6.97 6.99 1zhcA4 HIS 48 HE1 -0.00 -0.00 -0.02 -0.04 7.75 7.69 1zhcA4 MET 49 H 0.03 0.29 -0.21 -0.55 8.47 8.03 1zhcA4 MET 49 HA -0.13 0.11 0.51 -0.75 4.52 4.26 1zhcA4 MET 49 HB2 -0.01 0.07 0.09 -0.04 2.15 2.25 1zhcA4 MET 49 HB3 -0.04 -0.03 -0.07 -0.04 2.03 1.85 1zhcA4 MET 49 HG2 0.01 0.18 0.11 -0.04 2.63 2.89 1zhcA4 MET 49 HG3 -0.01 0.05 -0.03 -0.04 2.56 2.53 1zhcA4 MET 49 HE3 0.03 0.01 -0.02 -0.04 2.10 2.08 1zhcA4 LYS 50 H -0.00 0.33 -0.24 -0.55 8.42 7.95 1zhcA4 LYS 50 HA -0.01 0.04 0.44 -0.75 4.32 4.05 1zhcA4 LYS 50 HB2 0.01 0.10 0.10 -0.04 1.87 2.04 1zhcA4 LYS 50 HB3 0.00 -0.04 0.04 -0.04 1.79 1.75 1zhcA4 LYS 50 HG2 -0.00 -0.07 0.05 -0.04 1.46 1.39 1zhcA4 LYS 50 HG3 0.00 0.33 0.17 -0.04 1.46 1.92 1zhcA4 LYS 50 HD2 0.00 -0.05 0.01 -0.04 1.69 1.62 1zhcA4 LYS 50 HD3 0.00 0.01 0.01 -0.04 1.68 1.66 1zhcA4 LYS 50 HE2 0.00 -0.02 -0.03 -0.04 2.99 2.90 1zhcA4 LYS 50 HE3 0.01 0.18 -0.06 -0.04 2.99 3.07 1zhcA4 LYS 51 H -0.01 0.26 -0.55 -0.55 8.42 7.57 1zhcA4 LYS 51 HA 0.00 0.02 0.34 -0.75 4.32 3.93 1zhcA4 LYS 51 HB2 0.04 0.16 0.17 -0.04 1.87 2.20 1zhcA4 LYS 51 HB3 -0.04 0.18 0.06 -0.04 1.79 1.96 1zhcA4 LYS 51 HG2 0.01 -0.06 0.08 -0.04 1.46 1.44 1zhcA4 LYS 51 HG3 0.04 0.00 0.05 -0.04 1.46 1.51 1zhcA4 LYS 51 HD2 0.05 -0.02 -0.01 -0.04 1.69 1.67 1zhcA4 LYS 51 HD3 0.04 0.07 -0.02 -0.04 1.68 1.72 1zhcA4 LYS 51 HE2 -0.03 0.02 -0.20 -0.04 2.99 2.73 1zhcA4 LYS 51 HE3 -0.01 -0.06 -0.10 -0.04 2.99 2.78 1zhcA4 GLN 52 H -0.07 0.31 -0.62 -0.55 8.47 7.55 1zhcA4 GLN 52 HA -0.04 0.07 0.56 -0.75 4.36 4.20 1zhcA4 GLN 52 HB2 -0.06 0.15 0.07 -0.04 2.15 2.27 1zhcA4 GLN 52 HB3 -0.05 -0.05 0.12 -0.04 2.02 1.99 1zhcA4 GLN 52 HG2 -0.14 -0.05 -0.02 -0.04 2.40 2.15 1zhcA4 GLN 52 HG3 -0.19 0.17 0.15 -0.04 2.39 2.47 1zhcA4 GLN 52 HE21 -0.42 0.07 -0.01 -0.04 6.97 6.57 1zhcA4 GLN 52 HE22 -0.14 -0.03 -0.00 -0.04 7.69 7.48 1zhcA4 LYS 53 H -0.01 0.30 -0.36 -0.55 8.42 7.80 1zhcA4 LYS 53 HA 0.10 0.05 0.44 -0.75 4.32 4.16 1zhcA4 LYS 53 HB2 0.01 -0.01 0.20 -0.04 1.87 2.04 1zhcA4 LYS 53 HB3 0.03 0.02 0.21 -0.04 1.79 2.01 1zhcA4 LYS 53 HG2 0.17 -0.03 -0.06 -0.04 1.46 1.50 1zhcA4 LYS 53 HG3 0.03 -0.02 -0.01 -0.04 1.46 1.42 1zhcA4 LYS 53 HD2 0.02 -0.00 -0.01 -0.04 1.69 1.66 1zhcA4 LYS 53 HD3 0.04 0.01 -0.02 -0.04 1.68 1.67 1zhcA4 LYS 53 HE2 0.07 -0.00 -0.03 -0.04 2.99 2.98 1zhcA4 LYS 53 HE3 0.05 0.02 -0.03 -0.04 2.99 2.99 1zhcA4 LEU 54 H 0.01 0.52 0.03 -0.55 8.37 8.39 1zhcA4 LEU 54 HA -0.01 0.04 0.35 -0.75 4.35 3.98 1zhcA4 LEU 54 HB2 0.00 0.01 0.09 -0.04 1.64 1.71 1zhcA4 LEU 54 HB3 -0.01 0.11 0.04 -0.04 1.64 1.74 1zhcA4 LEU 54 HG -0.02 -0.05 0.10 -0.04 1.64 1.63 1zhcA4 LEU 54 HD13 -0.01 0.00 0.01 -0.04 0.93 0.89 1zhcA4 LEU 54 HD23 -0.01 0.01 -0.08 -0.04 0.89 0.76 1zhcA4 LYS 55 H -0.01 0.15 -0.91 -0.55 8.42 7.10 1zhcA4 LYS 55 HA -0.02 0.10 0.64 -0.75 4.32 4.28 1zhcA4 LYS 55 HB2 -0.02 0.26 0.19 -0.04 1.87 2.26 1zhcA4 LYS 55 HB3 -0.02 0.06 0.15 -0.04 1.79 1.93 1zhcA4 LYS 55 HG2 -0.02 -0.06 0.06 -0.04 1.46 1.41 1zhcA4 LYS 55 HG3 -0.01 0.02 0.04 -0.04 1.46 1.46 1zhcA4 LYS 55 HD2 -0.02 0.02 0.01 -0.04 1.69 1.66 1zhcA4 LYS 55 HD3 -0.02 -0.02 -0.03 -0.04 1.68 1.57 1zhcA4 LYS 55 HE2 -0.01 0.01 -0.00 -0.04 2.99 2.95 1zhcA4 LYS 55 HE3 -0.01 -0.00 -0.01 -0.04 2.99 2.93 1zhcA4 LEU 56 H -0.02 0.92 0.16 -0.55 8.37 8.89 1zhcA4 LEU 56 HA -0.07 0.01 0.51 -0.75 4.35 4.05 1zhcA4 LEU 56 HB2 0.05 0.31 0.25 -0.04 1.64 2.21 1zhcA4 LEU 56 HB3 0.11 -0.05 0.11 -0.04 1.64 1.77 1zhcA4 LEU 56 HG 0.03 0.06 -0.21 -0.04 1.64 1.47 1zhcA4 LEU 56 HD13 -0.00 -0.05 0.09 -0.04 0.93 0.93 1zhcA4 LEU 56 HD23 -0.02 -0.02 -0.01 -0.04 0.89 0.80 1zhcA4 LYS 57 H -0.10 0.19 -0.84 -0.55 8.42 7.11 1zhcA4 LYS 57 HA -0.53 0.07 0.68 -0.75 4.32 3.79 1zhcA4 LYS 57 HB2 -0.04 0.06 -0.04 -0.04 1.87 1.81 1zhcA4 LYS 57 HB3 -0.06 0.02 0.08 -0.04 1.79 1.79 1zhcA4 LYS 57 HG2 -0.08 -0.09 -0.09 -0.04 1.46 1.15 1zhcA4 LYS 57 HG3 -0.04 -0.00 0.01 -0.04 1.46 1.39 1zhcA4 LYS 57 HD2 0.08 -0.00 -0.05 -0.04 1.69 1.68 1zhcA4 LYS 57 HD3 -0.01 0.00 -0.04 -0.04 1.68 1.59 1zhcA4 LYS 57 HE2 -0.26 -0.02 -0.09 -0.04 2.99 2.58 1zhcA4 LYS 57 HE3 -0.04 -0.00 -0.03 -0.04 2.99 2.87 1zhcA4 ASP 58 H -0.07 0.40 -0.24 -0.55 8.40 7.94 1zhcA4 ASP 58 HA 0.01 0.04 0.46 -0.75 4.63 4.39 1zhcA4 ASP 58 HB2 -0.03 0.25 0.30 -0.04 2.71 3.19 1zhcA4 ASP 58 HB3 -0.01 -0.05 0.03 -0.04 2.70 2.63 1zhcA4 GLU 59 H -0.08 0.30 -0.30 -0.55 8.60 7.97 1zhcA4 GLU 59 HA -0.04 0.10 0.51 -0.75 4.29 4.10 1zhcA4 GLU 59 HB2 -0.08 -0.02 0.03 -0.04 2.09 1.97 1zhcA4 GLU 59 HB3 -0.06 0.04 0.08 -0.04 1.99 2.00 1zhcA4 GLU 59 HG2 -0.11 0.01 0.04 -0.04 2.34 2.24 1zhcA4 GLU 59 HG3 -0.09 0.04 -0.01 -0.04 2.34 2.25 1zhcA4 ILE 60 H -0.14 0.27 -0.25 -0.55 8.25 7.57 1zhcA4 ILE 60 HA -0.03 0.05 0.49 -0.75 4.18 3.94 1zhcA4 ILE 60 HB -0.31 0.07 0.22 -0.04 1.89 1.83 1zhcA4 ILE 60 HG12 -0.10 0.03 0.07 -0.04 1.49 1.46 1zhcA4 ILE 60 HG13 -0.03 0.01 0.06 -0.04 1.21 1.21 1zhcA4 ILE 60 HG23 0.04 -0.01 -0.06 -0.04 0.93 0.85 1zhcA4 ILE 60 HD13 0.18 -0.04 -0.14 -0.04 0.88 0.84 1zhcA4 HIS 61 H -0.01 0.73 -0.12 -0.55 8.41 8.47 1zhcA4 HIS 61 HA -0.14 0.04 0.53 -0.75 4.63 4.30 1zhcA4 HIS 61 HB2 -0.13 0.04 0.11 -0.04 3.26 3.25 1zhcA4 HIS 61 HB3 -0.07 0.01 0.12 -0.04 3.20 3.23 1zhcA4 HIS 61 HD2 -0.00 0.01 -0.12 -0.04 6.97 6.82 1zhcA4 HIS 61 HE1 0.13 0.00 -0.03 -0.04 7.75 7.81 1zhcA4 SER 62 H 0.02 0.44 -0.29 -0.55 8.46 8.08 1zhcA4 SER 62 HA -0.03 -0.00 0.46 -0.75 4.49 4.16 1zhcA4 SER 62 HB2 0.01 0.04 0.19 -0.04 3.95 4.15 1zhcA4 SER 62 HB3 -0.02 0.04 0.24 -0.04 3.93 4.15 1zhcA4 MET 63 H -0.04 0.32 -0.55 -0.55 8.47 7.65 1zhcA4 MET 63 HA 0.01 0.02 0.37 -0.75 4.52 4.17 1zhcA4 MET 63 HB2 -0.02 0.25 0.19 -0.04 2.15 2.53 1zhcA4 MET 63 HB3 -0.00 0.04 -0.04 -0.04 2.03 1.98 1zhcA4 MET 63 HG2 0.06 -0.03 -0.04 -0.04 2.63 2.59 1zhcA4 MET 63 HG3 0.07 -0.04 0.04 -0.04 2.56 2.58 1zhcA4 MET 63 HE3 0.12 -0.02 0.01 -0.04 2.10 2.16 1zhcA4 ILE 64 H -0.10 0.35 -0.40 -0.55 8.25 7.55 1zhcA4 ILE 64 HA -0.02 0.04 0.41 -0.75 4.18 3.85 1zhcA4 ILE 64 HB -0.27 0.21 0.13 -0.04 1.89 1.92 1zhcA4 ILE 64 HG12 -0.16 0.06 -0.27 -0.04 1.49 1.08 1zhcA4 ILE 64 HG13 -0.13 -0.06 0.04 -0.04 1.21 1.03 1zhcA4 ILE 64 HG23 -0.10 -0.02 -0.11 -0.04 0.93 0.66 1zhcA4 ILE 64 HD13 -0.22 0.02 0.13 -0.04 0.88 0.77 1zhcA4 ILE 65 H -0.12 0.41 -0.17 -0.55 8.25 7.81 1zhcA4 ILE 65 HA -0.03 0.01 0.40 -0.75 4.18 3.80 1zhcA4 ILE 65 HB -0.03 0.18 0.17 -0.04 1.89 2.17 1zhcA4 ILE 65 HG12 -0.16 0.21 0.16 -0.04 1.49 1.66 1zhcA4 ILE 65 HG13 -0.03 -0.01 0.05 -0.04 1.21 1.18 1zhcA4 ILE 65 HG23 -0.00 -0.01 -0.01 -0.04 0.93 0.86 1zhcA4 ILE 65 HD13 -0.10 -0.03 0.00 -0.04 0.88 0.71 1zhcA4 GLU 66 H 0.00 0.49 -0.23 -0.55 8.60 8.32 1zhcA4 GLU 66 HA 0.00 0.03 0.45 -0.75 4.29 4.02 1zhcA4 GLU 66 HB2 0.03 0.15 0.13 -0.04 2.09 2.36 1zhcA4 GLU 66 HB3 0.01 -0.04 0.07 -0.04 1.99 1.99 1zhcA4 GLU 66 HG2 0.00 0.03 0.04 -0.04 2.34 2.38 1zhcA4 GLU 66 HG3 0.01 -0.01 0.02 -0.04 2.34 2.31 1zhcA4 TYR 67 H 0.11 0.29 -0.53 -0.55 8.29 7.61 1zhcA4 TYR 67 HA -0.02 0.07 0.69 -0.75 4.56 4.56 1zhcA4 TYR 67 HB2 -0.03 0.14 0.12 -0.04 3.06 3.25 1zhcA4 TYR 67 HB3 -0.04 0.04 0.15 -0.04 2.98 3.09 1zhcA4 TYR 67 HD2 -0.02 -0.01 -0.04 -0.04 7.15 7.04 1zhcA4 TYR 67 HE2 -0.02 0.01 0.01 -0.04 6.85 6.81 1zhcA4 ARG 68 H 0.09 0.72 0.08 -0.55 8.46 8.79 1zhcA4 ARG 68 HA 0.10 0.03 0.58 -0.75 4.34 4.29 1zhcA4 ARG 68 HB2 0.02 0.13 0.09 -0.04 1.90 2.10 1zhcA4 ARG 68 HB3 0.02 0.05 0.04 -0.04 1.80 1.87 1zhcA4 ARG 68 HG2 0.04 -0.03 0.04 -0.04 1.67 1.68 1zhcA4 ARG 68 HG3 0.02 -0.01 -0.00 -0.04 1.67 1.64 1zhcA4 ARG 68 HD2 0.03 -0.04 0.05 -0.04 3.22 3.23 1zhcA4 ARG 68 HD3 0.04 -0.02 0.04 -0.04 3.22 3.24 1zhcA4 GLU 69 H 0.01 0.58 -0.08 -0.55 8.60 8.57 1zhcA4 GLU 69 HA 0.00 0.08 0.49 -0.75 4.29 4.11 1zhcA4 GLU 69 HB2 -0.00 0.20 0.16 -0.04 2.09 2.41 1zhcA4 GLU 69 HB3 -0.01 0.03 -0.02 -0.04 1.99 1.95 1zhcA4 GLU 69 HG2 -0.00 0.00 0.05 -0.04 2.34 2.35 1zhcA4 GLU 69 HG3 0.00 -0.02 0.05 -0.04 2.34 2.33 1zhcA4 LYS 70 H -0.04 0.14 -0.68 -0.55 8.42 7.29 1zhcA4 LYS 70 HA -0.06 0.17 0.72 -0.75 4.32 4.39 1zhcA4 LYS 70 HB2 -0.13 0.10 0.12 -0.04 1.87 1.93 1zhcA4 LYS 70 HB3 -0.25 0.08 0.21 -0.04 1.79 1.79 1zhcA4 LYS 70 HG2 -0.19 -0.02 -0.22 -0.04 1.46 0.99 1zhcA4 LYS 70 HG3 -0.12 -0.01 0.05 -0.04 1.46 1.34 1zhcA4 LYS 70 HD2 -0.31 0.04 0.05 -0.04 1.69 1.44 1zhcA4 LYS 70 HD3 -0.33 -0.01 -0.00 -0.04 1.68 1.30 1zhcA4 LYS 70 HE2 -0.10 -0.00 0.02 -0.04 2.99 2.86 1zhcA4 LYS 70 HE3 -0.12 -0.01 0.02 -0.04 2.99 2.84 1zhcA4 GLN 71 H -0.05 0.55 0.04 -0.55 8.47 8.47 1zhcA4 GLN 71 HA -0.03 0.09 0.55 -0.75 4.36 4.21 1zhcA4 GLN 71 HB2 0.09 0.12 0.19 -0.04 2.15 2.51 1zhcA4 GLN 71 HB3 0.09 0.03 0.13 -0.04 2.02 2.22 1zhcA4 GLN 71 HG2 0.04 -0.06 0.11 -0.04 2.40 2.45 1zhcA4 GLN 71 HG3 0.10 0.02 0.06 -0.04 2.39 2.53 1zhcA4 GLN 71 HE21 0.21 0.06 -0.00 -0.04 6.97 7.20 1zhcA4 GLN 71 HE22 0.08 -0.05 -0.03 -0.04 7.69 7.65 1zhcA4 LYS 72 H 0.01 0.42 -0.25 -0.55 8.42 8.04 1zhcA4 LYS 72 HA 0.01 0.05 0.66 -0.75 4.32 4.29 1zhcA4 LYS 72 HB2 0.02 0.04 0.15 -0.04 1.87 2.03 1zhcA4 LYS 72 HB3 0.01 0.03 0.08 -0.04 1.79 1.86 1zhcA4 LYS 72 HG2 0.01 -0.05 0.12 -0.04 1.46 1.51 1zhcA4 LYS 72 HG3 0.02 -0.03 0.02 -0.04 1.46 1.42 1zhcA4 LYS 72 HD2 0.01 0.05 -0.22 -0.04 1.69 1.49 1zhcA4 LYS 72 HD3 0.01 0.01 -0.02 -0.04 1.68 1.64 1zhcA4 LYS 72 HE2 0.01 -0.02 -0.02 -0.04 2.99 2.92 1zhcA4 LYS 72 HE3 0.01 -0.00 -0.05 -0.04 2.99 2.91 1zhcA4 SER 73 H -0.01 0.04 -0.61 -0.55 8.46 7.33 1zhcA4 SER 73 HA -0.01 0.13 0.63 -0.75 4.49 4.49 1zhcA4 SER 73 HB2 -0.01 0.02 0.17 -0.04 3.95 4.08 1zhcA4 SER 73 HB3 -0.02 0.04 0.25 -0.04 3.93 4.15 1zhcA4 GLU 74 H -0.02 0.44 -0.13 -0.55 8.60 8.34 1zhcA4 GLU 74 HA -0.02 0.11 0.62 -0.75 4.29 4.25 1zhcA4 GLU 74 HB2 -0.04 -0.01 0.17 -0.04 2.09 2.18 1zhcA4 GLU 74 HB3 -0.03 -0.06 0.03 -0.04 1.99 1.89 1zhcA4 GLU 74 HG2 -0.04 -0.04 0.10 -0.04 2.34 2.31 1zhcA4 GLU 74 HG3 -0.07 -0.10 0.03 -0.04 2.34 2.16 1zhcA4 ARG 75 H -0.01 0.19 -0.14 -0.55 8.46 7.95 1zhcA4 ARG 75 HA -0.00 0.12 0.72 -0.75 4.34 4.43 1zhcA4 ARG 75 HB2 0.01 -0.11 0.21 -0.04 1.90 1.97 1zhcA4 ARG 75 HB3 0.01 -0.02 0.06 -0.04 1.80 1.82 1zhcA4 ARG 75 HG2 0.01 0.02 0.10 -0.04 1.67 1.76 1zhcA4 ARG 75 HG3 0.01 -0.04 0.03 -0.04 1.67 1.63 1zhcA4 ARG 75 HD2 0.02 -0.00 -0.04 -0.04 3.22 3.15 1zhcA4 ARG 75 HD3 0.01 -0.02 -0.01 -0.04 3.22 3.16 1zhcA4 ALA 76 H 0.00 0.00 -0.32 -0.55 8.40 7.54 1zhcA4 ALA 76 HA 0.01 0.15 0.29 -0.75 4.34 4.03 1zhcA4 ALA 76 HB3 0.00 0.03 -0.17 -0.04 1.41 1.23