============================================================================= 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 -16.803 -3.073 5.559 -99.200 -91.000 HIS 3 0.900 -12.489 -5.087 12.387 -99.200 -91.000 PHE 5 1.000 -10.172 -3.716 2.385 -99.200 -91.000 HIS 18 0.900 8.935 -5.429 -1.305 -99.200 -91.000 PHE 19 1.000 9.021 -3.530 8.283 -99.200 -91.000 PHE 23 1.000 4.048 -0.281 6.703 -99.200 -91.000 HIS 26 0.900 2.475 4.228 3.624 -99.200 -91.000 HIS 48 0.900 3.726 18.034 -6.153 -99.200 -91.000 HIS 61 0.900 -5.808 -1.253 -0.775 -99.200 -91.000 TYR 67 0.840 1.459 -11.315 3.743 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zhcA7 MET 1 HA -0.18 -0.06 0.17 -0.75 4.52 3.70 1zhcA7 MET 1 HB2 -0.23 0.03 0.07 -0.04 2.15 1.98 1zhcA7 MET 1 HB3 -0.72 0.02 0.07 -0.04 2.03 1.36 1zhcA7 MET 1 HG2 -0.19 0.04 0.06 -0.04 2.63 2.50 1zhcA7 MET 1 HG3 -0.18 -0.06 0.10 -0.04 2.56 2.38 1zhcA7 MET 1 HE3 -0.07 0.01 0.02 -0.04 2.10 2.03 1zhcA7 PHE 2 H -0.03 0.27 0.08 -0.55 8.34 8.11 1zhcA7 PHE 2 HA 0.18 0.17 0.81 -0.75 4.62 5.03 1zhcA7 PHE 2 HB2 0.04 0.03 0.09 -0.04 3.15 3.26 1zhcA7 PHE 2 HB3 -0.00 -0.01 0.19 -0.04 3.06 3.19 1zhcA7 PHE 2 HD2 -0.10 -0.01 -0.04 -0.04 7.28 7.09 1zhcA7 PHE 2 HE2 -0.05 0.00 -0.04 -0.04 7.38 7.26 1zhcA7 PHE 2 HZ -0.02 -0.00 -0.04 -0.04 7.32 7.22 1zhcA7 HIS 3 H 0.17 0.15 0.05 -0.55 8.41 8.25 1zhcA7 HIS 3 HA 0.13 0.28 0.97 -0.75 4.63 5.26 1zhcA7 HIS 3 HB2 0.06 0.05 0.10 -0.04 3.26 3.43 1zhcA7 HIS 3 HB3 0.06 0.02 0.07 -0.04 3.20 3.30 1zhcA7 HIS 3 HD2 0.13 0.14 -0.34 -0.04 6.97 6.85 1zhcA7 HIS 3 HE1 0.04 0.04 -0.01 -0.04 7.75 7.78 1zhcA7 GLU 4 H 0.18 0.15 0.04 -0.55 8.60 8.43 1zhcA7 GLU 4 HA 0.03 0.08 0.51 -0.75 4.29 4.15 1zhcA7 GLU 4 HB2 -0.11 0.07 0.11 -0.04 2.09 2.12 1zhcA7 GLU 4 HB3 -0.01 0.08 0.08 -0.04 1.99 2.10 1zhcA7 GLU 4 HG2 0.06 -0.06 -0.04 -0.04 2.34 2.26 1zhcA7 GLU 4 HG3 -0.19 0.04 -0.22 -0.04 2.34 1.92 1zhcA7 PHE 5 H 0.36 0.07 -0.70 -0.55 8.34 7.52 1zhcA7 PHE 5 HA 0.06 0.23 0.68 -0.75 4.62 4.83 1zhcA7 PHE 5 HB2 0.13 0.04 -0.06 -0.04 3.15 3.22 1zhcA7 PHE 5 HB3 0.13 0.08 -0.03 -0.04 3.06 3.20 1zhcA7 PHE 5 HD2 0.17 -0.08 -0.05 -0.04 7.28 7.28 1zhcA7 PHE 5 HE2 0.14 0.06 -0.01 -0.04 7.38 7.53 1zhcA7 PHE 5 HZ 0.07 0.03 -0.01 -0.04 7.32 7.36 1zhcA7 ARG 6 H 0.20 0.06 -0.16 -0.55 8.46 8.00 1zhcA7 ARG 6 HA 0.11 0.26 0.92 -0.75 4.34 4.88 1zhcA7 ARG 6 HB2 0.12 0.05 -0.02 -0.04 1.90 2.01 1zhcA7 ARG 6 HB3 0.08 0.03 0.11 -0.04 1.80 1.99 1zhcA7 ARG 6 HG2 0.06 -0.01 0.08 -0.04 1.67 1.77 1zhcA7 ARG 6 HG3 0.05 0.04 0.00 -0.04 1.67 1.72 1zhcA7 ARG 6 HD2 -0.00 -0.00 -0.24 -0.04 3.22 2.94 1zhcA7 ARG 6 HD3 0.01 -0.02 -0.18 -0.04 3.22 2.99 1zhcA7 ASP 7 H 0.08 0.54 0.28 -0.55 8.40 8.75 1zhcA7 ASP 7 HA -0.01 0.20 0.75 -0.75 4.63 4.82 1zhcA7 ASP 7 HB2 0.05 0.02 0.03 -0.04 2.71 2.77 1zhcA7 ASP 7 HB3 -0.00 0.02 0.06 -0.04 2.70 2.73 1zhcA7 GLU 8 H 0.01 -0.02 -0.13 -0.55 8.60 7.91 1zhcA7 GLU 8 HA -0.08 0.18 0.76 -0.75 4.29 4.40 1zhcA7 GLU 8 HB2 -0.07 -0.24 0.32 -0.04 2.09 2.06 1zhcA7 GLU 8 HB3 -0.13 0.11 0.06 -0.04 1.99 1.99 1zhcA7 GLU 8 HG2 -0.08 -0.00 0.09 -0.04 2.34 2.31 1zhcA7 GLU 8 HG3 -0.04 -0.03 0.01 -0.04 2.34 2.25 1zhcA7 ILE 9 H -0.01 -0.04 -0.58 -0.55 8.25 7.06 1zhcA7 ILE 9 HA -0.06 0.12 0.65 -0.75 4.18 4.14 1zhcA7 ILE 9 HB 0.08 0.21 -0.01 -0.04 1.89 2.13 1zhcA7 ILE 9 HG12 -0.13 -0.07 0.05 -0.04 1.49 1.30 1zhcA7 ILE 9 HG13 -0.06 -0.12 0.13 -0.04 1.21 1.12 1zhcA7 ILE 9 HG23 0.06 0.03 -0.05 -0.04 0.93 0.92 1zhcA7 ILE 9 HD13 0.16 -0.06 0.13 -0.04 0.88 1.07 1zhcA7 SER 10 H 0.02 0.11 -0.53 -0.55 8.46 7.52 1zhcA7 SER 10 HA 0.16 0.15 0.68 -0.75 4.49 4.73 1zhcA7 SER 10 HB2 0.08 0.03 0.13 -0.04 3.95 4.15 1zhcA7 SER 10 HB3 0.01 0.07 0.06 -0.04 3.93 4.03 1zhcA7 VAL 11 H -0.06 0.09 -0.45 -0.55 8.24 7.27 1zhcA7 VAL 11 HA -0.12 0.20 0.67 -0.75 4.13 4.13 1zhcA7 VAL 11 HB -0.09 0.11 0.17 -0.04 2.12 2.27 1zhcA7 VAL 11 HG13 -0.08 -0.01 -0.07 -0.04 0.97 0.77 1zhcA7 VAL 11 HG23 -0.05 -0.06 0.03 -0.04 0.95 0.83 1zhcA7 LEU 12 H -0.20 0.18 -0.20 -0.55 8.37 7.60 1zhcA7 LEU 12 HA -0.40 0.19 0.68 -0.75 4.35 4.06 1zhcA7 LEU 12 HB2 -0.82 0.05 0.04 -0.04 1.64 0.87 1zhcA7 LEU 12 HB3 -2.47 -0.01 0.07 -0.04 1.64 -0.82 1zhcA7 LEU 12 HG -0.28 0.03 0.20 -0.04 1.64 1.55 1zhcA7 LEU 12 HD13 -0.22 -0.04 0.04 -0.04 0.93 0.67 1zhcA7 LEU 12 HD23 -0.21 -0.01 -0.07 -0.04 0.89 0.56 1zhcA7 LYS 13 H -0.11 0.19 -0.18 -0.55 8.42 7.75 1zhcA7 LYS 13 HA 0.12 0.07 0.56 -0.75 4.32 4.32 1zhcA7 LYS 13 HB2 0.05 0.08 0.23 -0.04 1.87 2.19 1zhcA7 LYS 13 HB3 0.33 0.05 0.04 -0.04 1.79 2.16 1zhcA7 LYS 13 HG2 0.10 -0.07 -0.05 -0.04 1.46 1.40 1zhcA7 LYS 13 HG3 0.03 0.28 0.18 -0.04 1.46 1.91 1zhcA7 LYS 13 HD2 0.02 0.03 0.01 -0.04 1.69 1.71 1zhcA7 LYS 13 HD3 0.25 0.02 -0.04 -0.04 1.68 1.88 1zhcA7 LYS 13 HE2 0.23 0.02 0.13 -0.04 2.99 3.33 1zhcA7 LYS 13 HE3 0.10 0.01 -0.02 -0.04 2.99 3.04 1zhcA7 ALA 14 H -0.05 0.09 -0.52 -0.55 8.40 7.37 1zhcA7 ALA 14 HA -0.98 0.08 0.60 -0.75 4.34 3.29 1zhcA7 ALA 14 HB3 -0.71 0.01 0.10 -0.04 1.41 0.76 1zhcA7 ASN 15 H -0.13 -0.02 -0.82 -0.55 8.53 7.02 1zhcA7 ASN 15 HA -0.30 0.19 0.82 -0.75 4.76 4.71 1zhcA7 ASN 15 HB2 -0.09 0.20 0.10 -0.04 2.88 3.05 1zhcA7 ASN 15 HB3 -0.04 -0.09 0.05 -0.04 2.79 2.68 1zhcA7 ASN 15 HD21 -0.12 -0.05 -0.01 -0.04 7.03 6.81 1zhcA7 ASN 15 HD22 -0.08 -0.05 0.02 -0.04 7.74 7.59 1zhcA7 ASN 16 H 0.14 0.12 -0.17 -0.55 8.53 8.08 1zhcA7 ASN 16 HA 0.20 0.21 0.66 -0.75 4.76 5.08 1zhcA7 ASN 16 HB2 0.25 -0.13 0.09 -0.04 2.88 3.05 1zhcA7 ASN 16 HB3 0.38 0.08 0.15 -0.04 2.79 3.36 1zhcA7 ASN 16 HD21 0.49 -0.01 0.01 -0.04 7.03 7.48 1zhcA7 ASN 16 HD22 0.26 -0.07 -0.01 -0.04 7.74 7.88 1zhcA7 PRO 17 HA 0.02 0.11 0.33 -0.51 4.44 4.39 1zhcA7 PRO 17 HB2 -0.03 0.02 -0.03 -0.04 2.28 2.20 1zhcA7 PRO 17 HB3 0.00 0.07 0.13 -0.04 2.02 2.18 1zhcA7 PRO 17 HG2 0.03 0.00 0.09 -0.04 2.03 2.11 1zhcA7 PRO 17 HG3 0.03 0.09 0.10 -0.04 2.03 2.21 1zhcA7 PRO 17 HD2 0.13 0.09 0.28 -0.04 3.68 4.14 1zhcA7 PRO 17 HD3 0.11 0.23 0.23 -0.04 3.65 4.17 1zhcA7 HIS 18 H 0.20 0.10 -0.62 -0.55 8.41 7.54 1zhcA7 HIS 18 HA 0.02 0.06 0.45 -0.75 4.63 4.41 1zhcA7 HIS 18 HB2 0.10 0.01 0.06 -0.04 3.26 3.39 1zhcA7 HIS 18 HB3 0.12 0.07 -0.05 -0.04 3.20 3.30 1zhcA7 HIS 18 HD2 0.05 0.04 0.01 -0.04 6.97 7.02 1zhcA7 HIS 18 HE1 0.02 0.01 0.02 -0.04 7.75 7.75 1zhcA7 PHE 19 H 0.35 0.82 -0.13 -0.55 8.34 8.83 1zhcA7 PHE 19 HA 0.33 -0.05 0.36 -0.75 4.62 4.51 1zhcA7 PHE 19 HB2 0.15 -0.03 0.16 -0.04 3.15 3.40 1zhcA7 PHE 19 HB3 0.10 0.14 -0.02 -0.04 3.06 3.24 1zhcA7 PHE 19 HD2 0.03 -0.02 -0.46 -0.04 7.28 6.79 1zhcA7 PHE 19 HE2 -0.02 -0.03 -0.14 -0.04 7.38 7.14 1zhcA7 PHE 19 HZ -0.03 -0.04 -0.07 -0.04 7.32 7.14 1zhcA7 ASP 20 H -0.51 0.34 -0.56 -0.55 8.40 7.13 1zhcA7 ASP 20 HA -0.68 0.06 0.32 -0.75 4.63 3.58 1zhcA7 ASP 20 HB2 -0.22 0.21 0.18 -0.04 2.71 2.83 1zhcA7 ASP 20 HB3 -0.19 -0.03 -0.01 -0.04 2.70 2.43 1zhcA7 LYS 21 H 0.00 0.28 -0.09 -0.55 8.42 8.05 1zhcA7 LYS 21 HA 0.03 0.14 0.77 -0.75 4.32 4.50 1zhcA7 LYS 21 HB2 0.10 0.04 0.17 -0.04 1.87 2.14 1zhcA7 LYS 21 HB3 0.06 0.01 -0.01 -0.04 1.79 1.80 1zhcA7 LYS 21 HG2 0.01 0.02 0.01 -0.04 1.46 1.47 1zhcA7 LYS 21 HG3 0.01 0.02 0.00 -0.04 1.46 1.45 1zhcA7 LYS 21 HD2 0.05 0.00 0.01 -0.04 1.69 1.70 1zhcA7 LYS 21 HD3 0.02 -0.00 0.01 -0.04 1.68 1.67 1zhcA7 LYS 21 HE2 0.01 0.00 0.00 -0.04 2.99 2.97 1zhcA7 LYS 21 HE3 0.01 0.01 -0.00 -0.04 2.99 2.96 1zhcA7 ILE 22 H 0.11 0.66 0.17 -0.55 8.25 8.64 1zhcA7 ILE 22 HA 0.01 0.05 0.47 -0.75 4.18 3.96 1zhcA7 ILE 22 HB 0.08 0.04 -0.12 -0.04 1.89 1.84 1zhcA7 ILE 22 HG12 -0.19 -0.03 0.02 -0.04 1.49 1.25 1zhcA7 ILE 22 HG13 -0.03 0.20 0.14 -0.04 1.21 1.48 1zhcA7 ILE 22 HG23 -0.11 0.01 -0.09 -0.04 0.93 0.69 1zhcA7 ILE 22 HD13 -0.90 -0.01 -0.03 -0.04 0.88 -0.10 1zhcA7 PHE 23 H 0.30 0.48 -0.12 -0.55 8.34 8.45 1zhcA7 PHE 23 HA 0.22 0.08 0.74 -0.75 4.62 4.91 1zhcA7 PHE 23 HB2 0.44 -0.05 0.26 -0.04 3.15 3.75 1zhcA7 PHE 23 HB3 0.41 0.01 -0.05 -0.04 3.06 3.40 1zhcA7 PHE 23 HD2 0.17 0.04 -0.01 -0.04 7.28 7.44 1zhcA7 PHE 23 HE2 0.05 -0.04 -0.23 -0.04 7.38 7.12 1zhcA7 PHE 23 HZ 0.05 -0.01 -0.02 -0.04 7.32 7.29 1zhcA7 GLU 24 H 0.20 0.32 -0.28 -0.55 8.60 8.29 1zhcA7 GLU 24 HA 0.16 0.05 0.50 -0.75 4.29 4.24 1zhcA7 GLU 24 HB2 0.07 0.11 0.25 -0.04 2.09 2.49 1zhcA7 GLU 24 HB3 0.06 0.04 0.32 -0.04 1.99 2.36 1zhcA7 GLU 24 HG2 0.04 -0.05 -0.15 -0.04 2.34 2.15 1zhcA7 GLU 24 HG3 0.06 -0.06 0.07 -0.04 2.34 2.37 1zhcA7 LYS 25 H 0.09 0.52 -0.13 -0.55 8.42 8.34 1zhcA7 LYS 25 HA 0.04 0.06 0.50 -0.75 4.32 4.17 1zhcA7 LYS 25 HB2 0.05 0.31 0.21 -0.04 1.87 2.40 1zhcA7 LYS 25 HB3 0.04 -0.03 -0.00 -0.04 1.79 1.75 1zhcA7 LYS 25 HG2 0.03 -0.02 0.04 -0.04 1.46 1.47 1zhcA7 LYS 25 HG3 0.03 -0.04 0.07 -0.04 1.46 1.47 1zhcA7 LYS 25 HD2 0.04 -0.09 -0.06 -0.04 1.69 1.54 1zhcA7 LYS 25 HD3 0.03 0.12 0.13 -0.04 1.68 1.93 1zhcA7 LYS 25 HE2 0.02 -0.01 0.02 -0.04 2.99 2.97 1zhcA7 LYS 25 HE3 0.02 -0.01 -0.00 -0.04 2.99 2.95 1zhcA7 HIS 26 H 0.12 0.21 -0.46 -0.55 8.41 7.73 1zhcA7 HIS 26 HA -0.04 0.04 0.56 -0.75 4.63 4.43 1zhcA7 HIS 26 HB2 -0.13 0.13 0.24 -0.04 3.26 3.46 1zhcA7 HIS 26 HB3 -0.21 0.03 0.29 -0.04 3.20 3.27 1zhcA7 HIS 26 HD2 -0.07 -0.08 -0.05 -0.04 6.97 6.73 1zhcA7 HIS 26 HE1 -0.15 -0.01 -0.05 -0.04 7.75 7.49 1zhcA7 ASN 27 H 0.06 0.76 -0.10 -0.55 8.53 8.70 1zhcA7 ASN 27 HA -0.19 -0.01 0.43 -0.75 4.76 4.24 1zhcA7 ASN 27 HB2 0.23 0.13 0.17 -0.04 2.88 3.37 1zhcA7 ASN 27 HB3 0.11 0.04 0.10 -0.04 2.79 2.99 1zhcA7 ASN 27 HD21 0.24 0.02 0.02 -0.04 7.03 7.27 1zhcA7 ASN 27 HD22 0.08 -0.02 0.00 -0.04 7.74 7.76 1zhcA7 GLN 28 H 0.02 0.35 -0.51 -0.55 8.47 7.78 1zhcA7 GLN 28 HA 0.01 0.06 0.48 -0.75 4.36 4.15 1zhcA7 GLN 28 HB2 0.03 0.30 0.25 -0.04 2.15 2.68 1zhcA7 GLN 28 HB3 0.01 -0.04 -0.02 -0.04 2.02 1.93 1zhcA7 GLN 28 HG2 0.02 -0.00 0.04 -0.04 2.40 2.42 1zhcA7 GLN 28 HG3 0.02 -0.01 0.02 -0.04 2.39 2.38 1zhcA7 GLN 28 HE21 0.01 0.02 0.08 -0.04 6.97 7.03 1zhcA7 GLN 28 HE22 0.01 -0.02 0.01 -0.04 7.69 7.64 1zhcA7 LEU 29 H -0.01 0.42 -0.25 -0.55 8.37 7.97 1zhcA7 LEU 29 HA -0.00 0.03 0.47 -0.75 4.35 4.10 1zhcA7 LEU 29 HB2 0.02 0.18 0.21 -0.04 1.64 2.01 1zhcA7 LEU 29 HB3 0.00 0.08 0.17 -0.04 1.64 1.85 1zhcA7 LEU 29 HG 0.02 -0.09 -0.01 -0.04 1.64 1.51 1zhcA7 LEU 29 HD13 0.03 0.00 0.04 -0.04 0.93 0.95 1zhcA7 LEU 29 HD23 0.05 0.08 -0.28 -0.04 0.89 0.69 1zhcA7 ASP 30 H -0.12 0.63 -0.05 -0.55 8.40 8.31 1zhcA7 ASP 30 HA -0.04 -0.01 0.38 -0.75 4.63 4.20 1zhcA7 ASP 30 HB2 -0.24 0.07 0.11 -0.04 2.71 2.61 1zhcA7 ASP 30 HB3 -0.14 0.12 0.03 -0.04 2.70 2.66 1zhcA7 ASP 31 H -0.04 0.19 -0.96 -0.55 8.40 7.05 1zhcA7 ASP 31 HA -0.01 0.06 0.62 -0.75 4.63 4.55 1zhcA7 ASP 31 HB2 -0.01 0.17 0.29 -0.04 2.71 3.12 1zhcA7 ASP 31 HB3 -0.00 -0.05 0.03 -0.04 2.70 2.63 1zhcA7 ASP 32 H -0.01 0.45 -0.08 -0.55 8.40 8.22 1zhcA7 ASP 32 HA -0.00 0.06 0.63 -0.75 4.63 4.56 1zhcA7 ASP 32 HB2 -0.00 0.17 0.19 -0.04 2.71 3.03 1zhcA7 ASP 32 HB3 0.00 0.01 0.08 -0.04 2.70 2.76 1zhcA7 ILE 33 H -0.01 0.71 -0.01 -0.55 8.25 8.39 1zhcA7 ILE 33 HA 0.01 0.02 0.41 -0.75 4.18 3.86 1zhcA7 ILE 33 HB 0.01 -0.03 0.02 -0.04 1.89 1.84 1zhcA7 ILE 33 HG12 -0.01 -0.08 0.06 -0.04 1.49 1.42 1zhcA7 ILE 33 HG13 -0.01 0.18 0.05 -0.04 1.21 1.39 1zhcA7 ILE 33 HG23 0.00 -0.03 -0.20 -0.04 0.93 0.66 1zhcA7 ILE 33 HD13 -0.00 -0.02 -0.23 -0.04 0.88 0.59 1zhcA7 LYS 34 H -0.01 0.29 -0.49 -0.55 8.42 7.66 1zhcA7 LYS 34 HA -0.00 0.10 0.59 -0.75 4.32 4.25 1zhcA7 LYS 34 HB2 -0.00 -0.02 0.03 -0.04 1.87 1.84 1zhcA7 LYS 34 HB3 -0.00 0.05 0.10 -0.04 1.79 1.89 1zhcA7 LYS 34 HG2 -0.01 0.14 0.28 -0.04 1.46 1.83 1zhcA7 LYS 34 HG3 -0.00 0.08 0.09 -0.04 1.46 1.59 1zhcA7 LYS 34 HD2 -0.00 -0.01 0.09 -0.04 1.69 1.73 1zhcA7 LYS 34 HD3 -0.00 -0.05 0.00 -0.04 1.68 1.59 1zhcA7 LYS 34 HE2 -0.01 0.01 0.04 -0.04 2.99 2.99 1zhcA7 LYS 34 HE3 -0.01 -0.00 -0.03 -0.04 2.99 2.91 1zhcA7 THR 35 H -0.00 0.36 -0.20 -0.55 8.28 7.89 1zhcA7 THR 35 HA 0.00 0.06 0.46 -0.75 4.39 4.16 1zhcA7 THR 35 HB -0.00 0.03 0.20 -0.04 4.32 4.52 1zhcA7 THR 35 HG23 0.00 -0.02 0.04 -0.04 1.22 1.20 1zhcA7 ALA 36 H 0.00 0.43 -0.42 -0.55 8.40 7.87 1zhcA7 ALA 36 HA 0.00 0.06 0.67 -0.75 4.34 4.31 1zhcA7 ALA 36 HB3 0.00 0.02 0.06 -0.04 1.41 1.45 1zhcA7 GLU 37 H 0.00 0.22 -0.40 -0.55 8.60 7.87 1zhcA7 GLU 37 HA 0.00 0.02 0.61 -0.75 4.29 4.17 1zhcA7 GLU 37 HB2 0.00 0.10 0.32 -0.04 2.09 2.47 1zhcA7 GLU 37 HB3 0.00 -0.03 0.03 -0.04 1.99 1.95 1zhcA7 GLU 37 HG2 0.00 -0.08 0.06 -0.04 2.34 2.28 1zhcA7 GLU 37 HG3 0.00 0.09 0.11 -0.04 2.34 2.50 1zhcA7 GLN 38 H 0.00 0.33 -0.27 -0.55 8.47 7.98 1zhcA7 GLN 38 HA 0.00 0.04 0.38 -0.75 4.36 4.03 1zhcA7 GLN 38 HB2 0.00 0.09 0.11 -0.04 2.15 2.31 1zhcA7 GLN 38 HB3 0.00 -0.03 -0.03 -0.04 2.02 1.92 1zhcA7 GLN 38 HG2 0.00 -0.05 0.04 -0.04 2.40 2.35 1zhcA7 GLN 38 HG3 0.00 0.16 0.07 -0.04 2.39 2.58 1zhcA7 GLN 38 HE21 -0.00 -0.01 -0.17 -0.04 6.97 6.74 1zhcA7 GLN 38 HE22 0.00 -0.03 -0.06 -0.04 7.69 7.56 1zhcA7 GLN 39 H 0.00 0.00 -0.35 -0.55 8.47 7.57 1zhcA7 GLN 39 HA 0.00 0.25 0.87 -0.75 4.36 4.72 1zhcA7 GLN 39 HB2 0.00 0.02 0.01 -0.04 2.15 2.13 1zhcA7 GLN 39 HB3 0.00 0.01 -0.09 -0.04 2.02 1.90 1zhcA7 GLN 39 HG2 0.00 -0.16 -0.20 -0.04 2.40 1.99 1zhcA7 GLN 39 HG3 0.00 0.01 -0.07 -0.04 2.39 2.28 1zhcA7 GLN 39 HE21 0.00 -0.24 0.18 -0.04 6.97 6.86 1zhcA7 GLN 39 HE22 0.00 0.34 0.23 -0.04 7.69 8.22 1zhcA7 ASN 40 H 0.00 0.11 -0.11 -0.55 8.53 7.98 1zhcA7 ASN 40 HA 0.00 0.16 0.40 -0.75 4.76 4.58 1zhcA7 ASN 40 HB2 0.00 0.26 -0.38 -0.04 2.88 2.73 1zhcA7 ASN 40 HB3 0.00 -0.15 0.20 -0.04 2.79 2.81 1zhcA7 ASN 40 HD21 0.00 0.01 -0.00 -0.04 7.03 7.00 1zhcA7 ASN 40 HD22 0.00 -0.12 -0.00 -0.04 7.74 7.58 1zhcA7 ALA 41 H 0.00 0.16 0.02 -0.55 8.40 8.03 1zhcA7 ALA 41 HA 0.00 0.10 0.26 -0.75 4.34 3.95 1zhcA7 ALA 41 HB3 0.00 0.00 0.06 -0.04 1.41 1.44 1zhcA7 SER 42 H 0.01 0.04 -0.68 -0.55 8.46 7.28 1zhcA7 SER 42 HA 0.01 0.16 0.55 -0.75 4.49 4.46 1zhcA7 SER 42 HB2 0.01 0.00 -0.19 -0.04 3.95 3.73 1zhcA7 SER 42 HB3 0.01 -0.25 -0.01 -0.04 3.93 3.64 1zhcA7 ASP 43 H 0.01 0.31 0.14 -0.55 8.40 8.31 1zhcA7 ASP 43 HA 0.01 0.12 0.40 -0.75 4.63 4.41 1zhcA7 ASP 43 HB2 0.01 -0.04 0.14 -0.04 2.71 2.78 1zhcA7 ASP 43 HB3 0.01 0.06 0.07 -0.04 2.70 2.79 1zhcA7 ALA 44 H 0.02 0.15 -0.12 -0.55 8.40 7.90 1zhcA7 ALA 44 HA 0.03 0.10 0.38 -0.75 4.34 4.10 1zhcA7 ALA 44 HB3 0.04 0.04 0.04 -0.04 1.41 1.48 1zhcA7 GLU 45 H 0.03 0.08 -0.62 -0.55 8.60 7.54 1zhcA7 GLU 45 HA 0.04 0.09 0.51 -0.75 4.29 4.18 1zhcA7 GLU 45 HB2 0.01 -0.06 0.05 -0.04 2.09 2.05 1zhcA7 GLU 45 HB3 0.01 0.07 0.09 -0.04 1.99 2.12 1zhcA7 GLU 45 HG2 0.00 0.00 -0.07 -0.04 2.34 2.23 1zhcA7 GLU 45 HG3 -0.01 -0.01 0.05 -0.04 2.34 2.33 1zhcA7 VAL 46 H 0.02 0.74 0.09 -0.55 8.24 8.54 1zhcA7 VAL 46 HA 0.02 0.06 0.51 -0.75 4.13 3.97 1zhcA7 VAL 46 HB 0.01 0.06 0.04 -0.04 2.12 2.19 1zhcA7 VAL 46 HG13 0.01 0.00 -0.01 -0.04 0.97 0.93 1zhcA7 VAL 46 HG23 0.01 0.02 -0.10 -0.04 0.95 0.83 1zhcA7 SER 47 H 0.04 0.46 -0.27 -0.55 8.46 8.14 1zhcA7 SER 47 HA 0.01 0.09 0.64 -0.75 4.49 4.48 1zhcA7 SER 47 HB2 0.01 0.13 0.06 -0.04 3.95 4.11 1zhcA7 SER 47 HB3 0.01 0.02 0.01 -0.04 3.93 3.94 1zhcA7 HIS 48 H 0.12 0.27 -0.35 -0.55 8.41 7.90 1zhcA7 HIS 48 HA 0.00 0.09 0.60 -0.75 4.63 4.56 1zhcA7 HIS 48 HB2 0.00 0.31 0.22 -0.04 3.26 3.75 1zhcA7 HIS 48 HB3 0.00 0.05 0.07 -0.04 3.20 3.28 1zhcA7 HIS 48 HD2 0.00 -0.05 0.04 -0.04 6.97 6.92 1zhcA7 HIS 48 HE1 0.00 -0.00 -0.00 -0.04 7.75 7.70 1zhcA7 MET 49 H 0.09 0.29 -0.23 -0.55 8.47 8.07 1zhcA7 MET 49 HA 0.07 0.10 0.49 -0.75 4.52 4.42 1zhcA7 MET 49 HB2 0.03 0.08 0.08 -0.04 2.15 2.30 1zhcA7 MET 49 HB3 0.02 -0.03 -0.01 -0.04 2.03 1.97 1zhcA7 MET 49 HG2 0.03 0.16 0.11 -0.04 2.63 2.89 1zhcA7 MET 49 HG3 0.02 -0.01 -0.02 -0.04 2.56 2.50 1zhcA7 MET 49 HE3 -0.02 -0.00 -0.03 -0.04 2.10 2.01 1zhcA7 LYS 50 H 0.04 0.30 -0.30 -0.55 8.42 7.90 1zhcA7 LYS 50 HA 0.02 0.06 0.46 -0.75 4.32 4.10 1zhcA7 LYS 50 HB2 0.01 0.11 0.11 -0.04 1.87 2.06 1zhcA7 LYS 50 HB3 0.01 -0.04 0.04 -0.04 1.79 1.76 1zhcA7 LYS 50 HG2 0.01 -0.06 0.05 -0.04 1.46 1.42 1zhcA7 LYS 50 HG3 0.01 0.34 0.18 -0.04 1.46 1.95 1zhcA7 LYS 50 HD2 0.00 -0.05 0.02 -0.04 1.69 1.63 1zhcA7 LYS 50 HD3 0.00 0.00 0.02 -0.04 1.68 1.66 1zhcA7 LYS 50 HE2 0.01 -0.00 -0.06 -0.04 2.99 2.90 1zhcA7 LYS 50 HE3 0.01 0.02 0.09 -0.04 2.99 3.06 1zhcA7 LYS 51 H 0.02 0.30 -0.43 -0.55 8.42 7.76 1zhcA7 LYS 51 HA -0.01 0.02 0.36 -0.75 4.32 3.94 1zhcA7 LYS 51 HB2 -0.06 0.14 0.19 -0.04 1.87 2.10 1zhcA7 LYS 51 HB3 -0.03 0.04 -0.03 -0.04 1.79 1.74 1zhcA7 LYS 51 HG2 -0.08 -0.01 0.04 -0.04 1.46 1.37 1zhcA7 LYS 51 HG3 -0.04 -0.05 0.10 -0.04 1.46 1.43 1zhcA7 LYS 51 HD2 -0.08 0.19 0.09 -0.04 1.69 1.85 1zhcA7 LYS 51 HD3 -0.13 -0.02 0.03 -0.04 1.68 1.51 1zhcA7 LYS 51 HE2 -0.04 -0.02 0.02 -0.04 2.99 2.91 1zhcA7 LYS 51 HE3 -0.05 -0.01 0.01 -0.04 2.99 2.90 1zhcA7 GLN 52 H 0.05 0.29 -0.70 -0.55 8.47 7.56 1zhcA7 GLN 52 HA 0.03 0.07 0.58 -0.75 4.36 4.29 1zhcA7 GLN 52 HB2 0.05 0.24 0.14 -0.04 2.15 2.53 1zhcA7 GLN 52 HB3 0.04 -0.06 0.10 -0.04 2.02 2.06 1zhcA7 GLN 52 HG2 0.11 0.07 0.00 -0.04 2.40 2.54 1zhcA7 GLN 52 HG3 0.06 -0.00 0.04 -0.04 2.39 2.44 1zhcA7 GLN 52 HE21 0.08 0.03 -0.06 -0.04 6.97 6.98 1zhcA7 GLN 52 HE22 0.04 -0.01 -0.02 -0.04 7.69 7.66 1zhcA7 LYS 53 H 0.03 0.39 -0.38 -0.55 8.42 7.91 1zhcA7 LYS 53 HA 0.07 0.06 0.46 -0.75 4.32 4.16 1zhcA7 LYS 53 HB2 0.03 -0.00 0.27 -0.04 1.87 2.12 1zhcA7 LYS 53 HB3 0.03 -0.02 0.19 -0.04 1.79 1.94 1zhcA7 LYS 53 HG2 0.05 -0.02 0.03 -0.04 1.46 1.48 1zhcA7 LYS 53 HG3 0.02 0.00 0.01 -0.04 1.46 1.45 1zhcA7 LYS 53 HD2 0.05 -0.01 -0.28 -0.04 1.69 1.41 1zhcA7 LYS 53 HD3 0.10 -0.00 -0.07 -0.04 1.68 1.66 1zhcA7 LYS 53 HE2 0.03 -0.00 -0.04 -0.04 2.99 2.94 1zhcA7 LYS 53 HE3 0.02 0.01 -0.02 -0.04 2.99 2.96 1zhcA7 LEU 54 H 0.01 0.45 0.03 -0.55 8.37 8.31 1zhcA7 LEU 54 HA -0.01 0.04 0.37 -0.75 4.35 4.00 1zhcA7 LEU 54 HB2 -0.01 0.02 0.11 -0.04 1.64 1.71 1zhcA7 LEU 54 HB3 -0.01 0.11 0.05 -0.04 1.64 1.75 1zhcA7 LEU 54 HG -0.03 -0.04 0.05 -0.04 1.64 1.57 1zhcA7 LEU 54 HD13 -0.04 0.00 0.02 -0.04 0.93 0.87 1zhcA7 LEU 54 HD23 -0.02 0.01 -0.03 -0.04 0.89 0.81 1zhcA7 LYS 55 H 0.01 0.15 -0.87 -0.55 8.42 7.15 1zhcA7 LYS 55 HA -0.01 0.09 0.63 -0.75 4.32 4.27 1zhcA7 LYS 55 HB2 0.01 0.08 0.21 -0.04 1.87 2.13 1zhcA7 LYS 55 HB3 0.01 0.01 0.02 -0.04 1.79 1.78 1zhcA7 LYS 55 HG2 -0.00 -0.04 0.06 -0.04 1.46 1.43 1zhcA7 LYS 55 HG3 -0.00 0.05 0.03 -0.04 1.46 1.50 1zhcA7 LYS 55 HD2 0.02 0.01 0.00 -0.04 1.69 1.68 1zhcA7 LYS 55 HD3 0.01 -0.03 0.01 -0.04 1.68 1.62 1zhcA7 LYS 55 HE2 0.00 -0.03 0.00 -0.04 2.99 2.92 1zhcA7 LYS 55 HE3 -0.00 0.04 -0.01 -0.04 2.99 2.98 1zhcA7 LEU 56 H 0.02 0.81 0.09 -0.55 8.37 8.75 1zhcA7 LEU 56 HA -0.03 0.02 0.53 -0.75 4.35 4.11 1zhcA7 LEU 56 HB2 0.12 0.19 0.29 -0.04 1.64 2.20 1zhcA7 LEU 56 HB3 0.19 -0.09 0.17 -0.04 1.64 1.88 1zhcA7 LEU 56 HG 0.03 -0.06 0.04 -0.04 1.64 1.61 1zhcA7 LEU 56 HD13 0.03 -0.05 0.05 -0.04 0.93 0.92 1zhcA7 LEU 56 HD23 0.07 -0.04 -0.10 -0.04 0.89 0.78 1zhcA7 LYS 57 H -0.05 0.19 -0.78 -0.55 8.42 7.23 1zhcA7 LYS 57 HA -0.45 0.09 0.67 -0.75 4.32 3.87 1zhcA7 LYS 57 HB2 -0.00 0.04 -0.02 -0.04 1.87 1.85 1zhcA7 LYS 57 HB3 -0.04 0.08 0.11 -0.04 1.79 1.89 1zhcA7 LYS 57 HG2 -0.04 -0.09 -0.18 -0.04 1.46 1.11 1zhcA7 LYS 57 HG3 -0.03 -0.01 0.01 -0.04 1.46 1.39 1zhcA7 LYS 57 HD2 -0.04 0.02 -0.01 -0.04 1.69 1.61 1zhcA7 LYS 57 HD3 -0.10 -0.02 -0.05 -0.04 1.68 1.48 1zhcA7 LYS 57 HE2 0.01 -0.01 -0.03 -0.04 2.99 2.92 1zhcA7 LYS 57 HE3 0.03 0.01 -0.06 -0.04 2.99 2.93 1zhcA7 ASP 58 H -0.05 0.36 -0.22 -0.55 8.40 7.94 1zhcA7 ASP 58 HA 0.03 0.01 0.42 -0.75 4.63 4.33 1zhcA7 ASP 58 HB2 -0.02 0.17 0.30 -0.04 2.71 3.13 1zhcA7 ASP 58 HB3 -0.02 0.04 0.08 -0.04 2.70 2.76 1zhcA7 GLU 59 H -0.09 0.30 -0.43 -0.55 8.60 7.83 1zhcA7 GLU 59 HA -0.06 0.07 0.46 -0.75 4.29 4.01 1zhcA7 GLU 59 HB2 -0.12 -0.03 0.02 -0.04 2.09 1.93 1zhcA7 GLU 59 HB3 -0.07 0.02 0.08 -0.04 1.99 1.98 1zhcA7 GLU 59 HG2 -0.12 -0.04 0.06 -0.04 2.34 2.20 1zhcA7 GLU 59 HG3 -0.22 0.01 0.06 -0.04 2.34 2.14 1zhcA7 ILE 60 H -0.22 0.27 -0.26 -0.55 8.25 7.49 1zhcA7 ILE 60 HA -0.11 0.07 0.55 -0.75 4.18 3.93 1zhcA7 ILE 60 HB -0.41 0.08 0.17 -0.04 1.89 1.68 1zhcA7 ILE 60 HG12 -0.52 0.07 0.06 -0.04 1.49 1.07 1zhcA7 ILE 60 HG13 -0.96 -0.00 0.04 -0.04 1.21 0.24 1zhcA7 ILE 60 HG23 -0.16 -0.01 -0.04 -0.04 0.93 0.68 1zhcA7 ILE 60 HD13 -0.45 -0.02 -0.17 -0.04 0.88 0.20 1zhcA7 HIS 61 H 0.00 0.75 -0.03 -0.55 8.41 8.58 1zhcA7 HIS 61 HA -0.01 0.10 0.69 -0.75 4.63 4.64 1zhcA7 HIS 61 HB2 -0.01 0.01 0.05 -0.04 3.26 3.28 1zhcA7 HIS 61 HB3 -0.02 0.03 0.06 -0.04 3.20 3.24 1zhcA7 HIS 61 HD2 0.03 0.03 -0.16 -0.04 6.97 6.82 1zhcA7 HIS 61 HE1 0.55 -0.02 0.00 -0.04 7.75 8.24 1zhcA7 SER 62 H 0.02 0.51 -0.15 -0.55 8.46 8.30 1zhcA7 SER 62 HA -0.03 0.05 0.63 -0.75 4.49 4.38 1zhcA7 SER 62 HB2 0.04 0.01 0.18 -0.04 3.95 4.14 1zhcA7 SER 62 HB3 -0.01 0.04 0.17 -0.04 3.93 4.09 1zhcA7 MET 63 H -0.03 0.29 -0.42 -0.55 8.47 7.76 1zhcA7 MET 63 HA 0.02 0.06 0.49 -0.75 4.52 4.34 1zhcA7 MET 63 HB2 -0.00 0.14 0.22 -0.04 2.15 2.46 1zhcA7 MET 63 HB3 0.08 -0.07 0.01 -0.04 2.03 2.01 1zhcA7 MET 63 HG2 -0.07 0.08 0.12 -0.04 2.63 2.72 1zhcA7 MET 63 HG3 -0.08 -0.06 0.02 -0.04 2.56 2.40 1zhcA7 MET 63 HE3 0.22 -0.02 0.00 -0.04 2.10 2.27 1zhcA7 ILE 64 H -0.07 0.26 -0.50 -0.55 8.25 7.40 1zhcA7 ILE 64 HA 0.02 0.09 0.50 -0.75 4.18 4.05 1zhcA7 ILE 64 HB -0.09 0.15 0.15 -0.04 1.89 2.06 1zhcA7 ILE 64 HG12 -0.13 0.04 -0.02 -0.04 1.49 1.35 1zhcA7 ILE 64 HG13 -0.14 -0.08 -0.45 -0.04 1.21 0.50 1zhcA7 ILE 64 HG23 -0.31 -0.01 0.04 -0.04 0.93 0.60 1zhcA7 ILE 64 HD13 -0.17 0.01 -0.17 -0.04 0.88 0.50 1zhcA7 ILE 65 H -0.11 0.31 -0.28 -0.55 8.25 7.61 1zhcA7 ILE 65 HA -0.10 0.06 0.46 -0.75 4.18 3.85 1zhcA7 ILE 65 HB -0.04 0.13 0.11 -0.04 1.89 2.04 1zhcA7 ILE 65 HG12 -0.18 0.17 0.29 -0.04 1.49 1.73 1zhcA7 ILE 65 HG13 -0.09 -0.02 0.08 -0.04 1.21 1.14 1zhcA7 ILE 65 HG23 -0.04 -0.00 0.02 -0.04 0.93 0.87 1zhcA7 ILE 65 HD13 -0.36 -0.04 -0.01 -0.04 0.88 0.42 1zhcA7 GLU 66 H -0.00 0.36 -0.28 -0.55 8.60 8.13 1zhcA7 GLU 66 HA -0.00 0.08 0.46 -0.75 4.29 4.07 1zhcA7 GLU 66 HB2 0.02 0.11 0.15 -0.04 2.09 2.33 1zhcA7 GLU 66 HB3 0.02 -0.00 0.00 -0.04 1.99 1.97 1zhcA7 GLU 66 HG2 0.00 -0.02 0.04 -0.04 2.34 2.33 1zhcA7 GLU 66 HG3 0.00 0.03 0.03 -0.04 2.34 2.36 1zhcA7 TYR 67 H 0.11 0.10 -0.70 -0.55 8.29 7.24 1zhcA7 TYR 67 HA -0.00 0.09 0.64 -0.75 4.56 4.54 1zhcA7 TYR 67 HB2 -0.00 0.27 0.16 -0.04 3.06 3.44 1zhcA7 TYR 67 HB3 -0.03 0.05 0.12 -0.04 2.98 3.08 1zhcA7 TYR 67 HD2 0.01 -0.00 -0.09 -0.04 7.15 7.03 1zhcA7 TYR 67 HE2 0.02 0.01 0.03 -0.04 6.85 6.87 1zhcA7 ARG 68 H 0.07 0.64 -0.07 -0.55 8.46 8.55 1zhcA7 ARG 68 HA 0.07 0.05 0.55 -0.75 4.34 4.25 1zhcA7 ARG 68 HB2 -0.05 0.21 0.24 -0.04 1.90 2.26 1zhcA7 ARG 68 HB3 -0.04 0.01 -0.00 -0.04 1.80 1.73 1zhcA7 ARG 68 HG2 -0.03 -0.03 0.04 -0.04 1.67 1.62 1zhcA7 ARG 68 HG3 -0.13 -0.01 -0.01 -0.04 1.67 1.48 1zhcA7 ARG 68 HD2 -0.02 -0.03 0.05 -0.04 3.22 3.18 1zhcA7 ARG 68 HD3 -0.07 -0.04 0.01 -0.04 3.22 3.08 1zhcA7 GLU 69 H -0.00 0.54 -0.12 -0.55 8.60 8.48 1zhcA7 GLU 69 HA -0.01 0.09 0.51 -0.75 4.29 4.12 1zhcA7 GLU 69 HB2 -0.01 0.25 0.17 -0.04 2.09 2.46 1zhcA7 GLU 69 HB3 -0.02 0.01 -0.01 -0.04 1.99 1.94 1zhcA7 GLU 69 HG2 -0.01 -0.00 0.05 -0.04 2.34 2.34 1zhcA7 GLU 69 HG3 -0.01 -0.02 0.02 -0.04 2.34 2.28 1zhcA7 LYS 70 H -0.03 0.10 -0.76 -0.55 8.42 7.17 1zhcA7 LYS 70 HA -0.06 0.16 0.71 -0.75 4.32 4.38 1zhcA7 LYS 70 HB2 -0.10 0.14 0.15 -0.04 1.87 2.02 1zhcA7 LYS 70 HB3 -0.21 0.03 0.25 -0.04 1.79 1.82 1zhcA7 LYS 70 HG2 -0.24 -0.01 -0.14 -0.04 1.46 1.03 1zhcA7 LYS 70 HG3 -0.11 -0.04 0.04 -0.04 1.46 1.31 1zhcA7 LYS 70 HD2 -0.13 -0.02 0.00 -0.04 1.69 1.50 1zhcA7 LYS 70 HD3 -0.10 0.01 0.02 -0.04 1.68 1.57 1zhcA7 LYS 70 HE2 -0.43 0.04 0.05 -0.04 2.99 2.61 1zhcA7 LYS 70 HE3 -0.33 -0.03 0.01 -0.04 2.99 2.60 1zhcA7 GLN 71 H -0.04 0.60 0.03 -0.55 8.47 8.51 1zhcA7 GLN 71 HA -0.04 0.09 0.59 -0.75 4.36 4.24 1zhcA7 GLN 71 HB2 0.06 0.06 0.17 -0.04 2.15 2.40 1zhcA7 GLN 71 HB3 0.09 0.06 0.16 -0.04 2.02 2.29 1zhcA7 GLN 71 HG2 0.03 -0.06 0.13 -0.04 2.40 2.46 1zhcA7 GLN 71 HG3 0.11 0.01 0.05 -0.04 2.39 2.52 1zhcA7 GLN 71 HE21 0.09 0.01 -0.01 -0.04 6.97 7.02 1zhcA7 GLN 71 HE22 0.04 -0.02 -0.03 -0.04 7.69 7.64 1zhcA7 LYS 72 H -0.00 0.37 -0.25 -0.55 8.42 7.99 1zhcA7 LYS 72 HA -0.00 0.11 0.63 -0.75 4.32 4.31 1zhcA7 LYS 72 HB2 -0.00 0.06 0.16 -0.04 1.87 2.05 1zhcA7 LYS 72 HB3 -0.01 0.01 0.09 -0.04 1.79 1.83 1zhcA7 LYS 72 HG2 -0.01 -0.02 0.10 -0.04 1.46 1.50 1zhcA7 LYS 72 HG3 -0.01 -0.04 0.02 -0.04 1.46 1.39 1zhcA7 LYS 72 HD2 -0.01 0.00 -0.11 -0.04 1.69 1.53 1zhcA7 LYS 72 HD3 -0.01 0.03 -0.08 -0.04 1.68 1.58 1zhcA7 LYS 72 HE2 -0.01 0.04 0.00 -0.04 2.99 2.99 1zhcA7 LYS 72 HE3 -0.01 -0.03 -0.00 -0.04 2.99 2.90 1zhcA7 SER 73 H -0.02 0.04 -0.63 -0.55 8.46 7.30 1zhcA7 SER 73 HA -0.01 0.15 0.66 -0.75 4.49 4.53 1zhcA7 SER 73 HB2 -0.02 0.02 0.15 -0.04 3.95 4.06 1zhcA7 SER 73 HB3 -0.03 0.06 0.21 -0.04 3.93 4.13 1zhcA7 GLU 74 H -0.03 0.35 -0.19 -0.55 8.60 8.18 1zhcA7 GLU 74 HA -0.02 0.11 0.63 -0.75 4.29 4.26 1zhcA7 GLU 74 HB2 -0.05 -0.01 0.16 -0.04 2.09 2.15 1zhcA7 GLU 74 HB3 -0.04 -0.06 0.16 -0.04 1.99 2.00 1zhcA7 GLU 74 HG2 -0.04 -0.05 -0.04 -0.04 2.34 2.17 1zhcA7 GLU 74 HG3 -0.02 0.01 0.01 -0.04 2.34 2.30 1zhcA7 ARG 75 H -0.01 0.24 -0.13 -0.55 8.46 8.00 1zhcA7 ARG 75 HA -0.00 0.11 0.72 -0.75 4.34 4.41 1zhcA7 ARG 75 HB2 0.00 -0.14 0.19 -0.04 1.90 1.91 1zhcA7 ARG 75 HB3 0.01 0.06 0.08 -0.04 1.80 1.91 1zhcA7 ARG 75 HG2 0.01 -0.06 0.02 -0.04 1.67 1.60 1zhcA7 ARG 75 HG3 0.00 -0.01 0.04 -0.04 1.67 1.67 1zhcA7 ARG 75 HD2 0.00 0.04 0.08 -0.04 3.22 3.30 1zhcA7 ARG 75 HD3 0.00 -0.02 -0.00 -0.04 3.22 3.15 1zhcA7 ALA 76 H -0.01 -0.00 -0.46 -0.55 8.40 7.38 1zhcA7 ALA 76 HA -0.00 0.16 0.71 -0.75 4.34 4.45 1zhcA7 ALA 76 HB3 -0.00 -0.05 0.12 -0.04 1.41 1.44