============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. TRP 6 1.040 29.326 13.168 11.775 -99.200 -91.000 TRP6 6 1.020 27.287 13.531 10.669 -99.200 -91.000 PHE 7 1.000 36.071 9.418 11.817 -99.200 -91.000 TRP 14 1.040 33.609 2.941 0.930 -99.200 -91.000 TRP6 14 1.020 33.585 0.630 0.512 -99.200 -91.000 PHE 19 1.000 24.324 6.076 1.567 -99.200 -91.000 HIS 30 0.900 12.430 6.406 -5.799 -99.200 -91.000 TYR 34 0.840 3.928 -0.114 -10.443 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2nzzA9 ARG 1 HA 0.01 -0.06 0.12 -0.75 4.34 3.65 2nzzA9 ARG 1 HB2 -0.00 0.04 -0.01 -0.04 1.90 1.89 2nzzA9 ARG 1 HB3 -0.01 -0.10 0.05 -0.04 1.80 1.70 2nzzA9 ARG 1 HG2 -0.00 -0.03 0.05 -0.04 1.67 1.65 2nzzA9 ARG 1 HG3 0.00 0.03 0.03 -0.04 1.67 1.69 2nzzA9 ARG 1 HD2 -0.01 0.03 0.01 -0.04 3.22 3.21 2nzzA9 ARG 1 HD3 -0.01 -0.03 0.03 -0.04 3.22 3.16 2nzzA9 GLN 2 H -0.02 0.10 0.07 -0.55 8.47 8.07 2nzzA9 GLN 2 HA -0.06 -0.05 0.38 -0.75 4.36 3.88 2nzzA9 GLN 2 HB2 -0.09 0.17 0.02 -0.04 2.15 2.21 2nzzA9 GLN 2 HB3 -0.13 -0.04 0.11 -0.04 2.02 1.93 2nzzA9 GLN 2 HG2 -0.05 -0.00 0.05 -0.04 2.40 2.35 2nzzA9 GLN 2 HG3 -0.04 -0.03 -0.09 -0.04 2.39 2.20 2nzzA9 GLN 2 HE21 -0.10 -0.04 0.00 -0.04 6.97 6.78 2nzzA9 GLN 2 HE22 -0.07 0.03 -0.01 -0.04 7.69 7.59 2nzzA9 ILE 3 H -0.00 0.12 -0.07 -0.55 8.25 7.75 2nzzA9 ILE 3 HA 0.05 0.29 0.74 -0.75 4.18 4.50 2nzzA9 ILE 3 HB 0.14 -0.01 0.02 -0.04 1.89 1.99 2nzzA9 ILE 3 HG12 0.06 0.07 -0.06 -0.04 1.49 1.53 2nzzA9 ILE 3 HG13 0.04 0.08 -0.42 -0.04 1.21 0.87 2nzzA9 ILE 3 HG23 0.27 0.02 0.07 -0.04 0.93 1.25 2nzzA9 ILE 3 HD13 0.01 -0.02 -0.03 -0.04 0.88 0.80 2nzzA9 LYS 4 H -0.05 0.10 -0.28 -0.55 8.42 7.64 2nzzA9 LYS 4 HA 0.09 0.11 0.63 -0.75 4.32 4.40 2nzzA9 LYS 4 HB2 -0.01 0.09 0.03 -0.04 1.87 1.95 2nzzA9 LYS 4 HB3 -0.02 -0.03 0.01 -0.04 1.79 1.71 2nzzA9 LYS 4 HG2 -0.10 -0.02 -0.25 -0.04 1.46 1.06 2nzzA9 LYS 4 HG3 -0.07 0.08 -0.11 -0.04 1.46 1.32 2nzzA9 LYS 4 HD2 -0.05 0.06 -0.04 -0.04 1.69 1.61 2nzzA9 LYS 4 HD3 -0.04 0.02 -0.02 -0.04 1.68 1.60 2nzzA9 LYS 4 HE2 -0.06 -0.00 -0.03 -0.04 2.99 2.85 2nzzA9 LYS 4 HE3 -0.04 0.05 -0.01 -0.04 2.99 2.95 2nzzA9 ILE 5 H -0.32 0.23 -0.54 -0.55 8.25 7.07 2nzzA9 ILE 5 HA -0.41 0.18 0.44 -0.75 4.18 3.63 2nzzA9 ILE 5 HB -1.30 0.09 0.03 -0.04 1.89 0.67 2nzzA9 ILE 5 HG12 -0.31 -0.03 -0.08 -0.04 1.49 1.03 2nzzA9 ILE 5 HG13 -0.32 -0.00 -0.04 -0.04 1.21 0.80 2nzzA9 ILE 5 HG23 -1.23 0.01 0.06 -0.04 0.93 -0.27 2nzzA9 ILE 5 HD13 -0.29 0.01 0.03 -0.04 0.88 0.59 2nzzA9 TRP 6 H -0.13 -0.02 -0.42 -0.55 7.97 6.85 2nzzA9 TRP 6 HA -0.08 0.26 0.89 -0.75 4.62 4.93 2nzzA9 TRP 6 HB2 -0.26 0.03 0.05 -0.04 3.23 3.01 2nzzA9 TRP 6 HB3 -0.18 0.02 0.04 -0.04 3.23 3.07 2nzzA9 TRP 6 HD1 -0.07 0.02 -0.01 -0.04 7.22 7.12 2nzzA9 TRP 6 HE1 -0.03 0.05 -0.02 -0.04 10.20 10.16 2nzzA9 TRP 6 HE3 -0.07 -0.07 0.19 -0.04 7.59 7.59 2nzzA9 TRP 6 HZ2 -0.02 0.00 -0.02 -0.04 7.44 7.36 2nzzA9 TRP 6 HZ3 -0.05 -0.03 0.04 -0.04 7.13 7.05 2nzzA9 TRP 6 HH2 -0.03 -0.01 -0.00 -0.04 7.19 7.11 2nzzA9 PHE 7 H 0.20 0.31 0.15 -0.55 8.34 8.45 2nzzA9 PHE 7 HA 0.10 0.10 0.47 -0.75 4.62 4.53 2nzzA9 PHE 7 HB2 0.03 0.23 0.25 -0.04 3.15 3.63 2nzzA9 PHE 7 HB3 0.03 0.00 0.10 -0.04 3.06 3.15 2nzzA9 PHE 7 HD2 0.07 0.11 0.13 -0.04 7.28 7.55 2nzzA9 PHE 7 HE2 0.06 0.01 0.03 -0.04 7.38 7.44 2nzzA9 PHE 7 HZ 0.05 0.01 0.01 -0.04 7.32 7.35 2nzzA9 GLN 8 H 0.08 0.01 -0.87 -0.55 8.47 7.14 2nzzA9 GLN 8 HA 0.02 0.25 0.87 -0.75 4.36 4.75 2nzzA9 GLN 8 HB2 0.01 -0.21 0.05 -0.04 2.15 1.96 2nzzA9 GLN 8 HB3 -0.03 0.07 0.12 -0.04 2.02 2.14 2nzzA9 GLN 8 HG2 -0.06 0.12 0.09 -0.04 2.40 2.52 2nzzA9 GLN 8 HG3 -0.00 0.02 0.01 -0.04 2.39 2.37 2nzzA9 GLN 8 HE21 -0.02 0.02 -0.03 -0.04 6.97 6.89 2nzzA9 GLN 8 HE22 -0.03 -0.03 -0.02 -0.04 7.69 7.57 2nzzA9 ASN 9 H 0.06 0.38 -0.30 -0.55 8.53 8.13 2nzzA9 ASN 9 HA -0.03 0.15 0.37 -0.75 4.76 4.49 2nzzA9 ASN 9 HB2 0.13 0.15 0.18 -0.04 2.88 3.31 2nzzA9 ASN 9 HB3 0.01 -0.08 0.06 -0.04 2.79 2.73 2nzzA9 ASN 9 HD21 0.06 0.12 -0.00 -0.04 7.03 7.16 2nzzA9 ASN 9 HD22 0.15 -0.04 0.07 -0.04 7.74 7.87 2nzzA9 ARG 10 H 0.03 0.06 -0.01 -0.55 8.46 7.99 2nzzA9 ARG 10 HA 0.03 0.31 0.76 -0.75 4.34 4.69 2nzzA9 ARG 10 HB2 0.23 -0.03 0.04 -0.04 1.90 2.09 2nzzA9 ARG 10 HB3 0.04 0.06 -0.01 -0.04 1.80 1.84 2nzzA9 ARG 10 HG2 0.05 0.04 -0.04 -0.04 1.67 1.68 2nzzA9 ARG 10 HG3 0.00 -0.03 -0.08 -0.04 1.67 1.52 2nzzA9 ARG 10 HD2 0.16 0.04 -0.24 -0.04 3.22 3.14 2nzzA9 ARG 10 HD3 0.13 0.02 -0.07 -0.04 3.22 3.26 2nzzA9 ARG 11 H 0.01 0.02 -0.21 -0.55 8.46 7.74 2nzzA9 ARG 11 HA 0.05 0.09 0.70 -0.75 4.34 4.41 2nzzA9 ARG 11 HB2 0.19 -0.04 0.06 -0.04 1.90 2.07 2nzzA9 ARG 11 HB3 0.08 0.27 0.16 -0.04 1.80 2.27 2nzzA9 ARG 11 HG2 0.11 0.08 -0.00 -0.04 1.67 1.82 2nzzA9 ARG 11 HG3 0.13 -0.03 -0.13 -0.04 1.67 1.59 2nzzA9 ARG 11 HD2 0.35 -0.04 0.04 -0.04 3.22 3.53 2nzzA9 ARG 11 HD3 0.22 0.02 0.04 -0.04 3.22 3.46 2nzzA9 MET 12 H -1.63 0.16 0.19 -0.55 8.47 6.64 2nzzA9 MET 12 HA -0.88 0.02 0.33 -0.75 4.52 3.23 2nzzA9 MET 12 HB2 -0.17 -0.04 -0.37 -0.04 2.15 1.53 2nzzA9 MET 12 HB3 -0.26 0.18 0.28 -0.04 2.03 2.20 2nzzA9 MET 12 HG2 -0.12 0.01 0.05 -0.04 2.63 2.53 2nzzA9 MET 12 HG3 -0.23 -0.02 0.17 -0.04 2.56 2.44 2nzzA9 MET 12 HE3 -0.01 -0.00 0.01 -0.04 2.10 2.06 2nzzA9 LYS 13 H -1.05 0.09 -0.68 -0.55 8.42 6.22 2nzzA9 LYS 13 HA -0.37 0.14 0.53 -0.75 4.32 3.86 2nzzA9 LYS 13 HB2 -0.17 0.08 -0.42 -0.04 1.87 1.32 2nzzA9 LYS 13 HB3 0.05 0.06 -0.06 -0.04 1.79 1.80 2nzzA9 LYS 13 HG2 -0.06 -0.05 0.07 -0.04 1.46 1.38 2nzzA9 LYS 13 HG3 -0.12 -0.04 0.11 -0.04 1.46 1.36 2nzzA9 LYS 13 HD2 -0.14 0.12 -0.04 -0.04 1.69 1.59 2nzzA9 LYS 13 HD3 -0.07 0.03 -0.05 -0.04 1.68 1.55 2nzzA9 LYS 13 HE2 -0.06 -0.01 0.00 -0.04 2.99 2.88 2nzzA9 LYS 13 HE3 -0.09 -0.06 0.02 -0.04 2.99 2.83 2nzzA9 TRP 14 H -1.31 -0.02 0.01 -0.55 7.97 6.11 2nzzA9 TRP 14 HA 0.15 0.06 0.55 -0.75 4.62 4.63 2nzzA9 TRP 14 HB2 0.06 -0.04 0.27 -0.04 3.23 3.47 2nzzA9 TRP 14 HB3 0.07 0.02 0.22 -0.04 3.23 3.50 2nzzA9 TRP 14 HD1 0.05 -0.00 0.02 -0.04 7.22 7.25 2nzzA9 TRP 14 HE1 0.05 0.07 0.14 -0.04 10.20 10.41 2nzzA9 TRP 14 HE3 0.05 0.06 -0.38 -0.04 7.59 7.28 2nzzA9 TRP 14 HZ2 0.03 0.05 0.04 -0.04 7.44 7.52 2nzzA9 TRP 14 HZ3 0.03 0.03 -0.14 -0.04 7.13 7.00 2nzzA9 TRP 14 HH2 0.02 0.05 -0.03 -0.04 7.19 7.19 2nzzA9 LYS 15 H 0.22 1.06 0.17 -0.55 8.42 9.32 2nzzA9 LYS 15 HA 0.20 0.06 0.36 -0.75 4.32 4.18 2nzzA9 LYS 15 HB2 0.47 -0.01 -0.60 -0.04 1.87 1.69 2nzzA9 LYS 15 HB3 0.17 -0.01 -0.03 -0.04 1.79 1.87 2nzzA9 LYS 15 HG2 0.13 -0.10 0.13 -0.04 1.46 1.58 2nzzA9 LYS 15 HG3 0.21 0.20 0.22 -0.04 1.46 2.05 2nzzA9 LYS 15 HD2 0.16 0.03 -0.00 -0.04 1.69 1.84 2nzzA9 LYS 15 HD3 0.18 -0.01 -0.02 -0.04 1.68 1.78 2nzzA9 LYS 15 HE2 0.07 -0.00 0.01 -0.04 2.99 3.03 2nzzA9 LYS 15 HE3 0.07 -0.02 0.03 -0.04 2.99 3.03 2nzzA9 LYS 16 H 0.07 0.22 0.07 -0.55 8.42 8.22 2nzzA9 LYS 16 HA 0.00 0.09 0.42 -0.75 4.32 4.07 2nzzA9 LYS 16 HB2 -0.05 0.05 -0.30 -0.04 1.87 1.52 2nzzA9 LYS 16 HB3 -0.15 -0.08 0.47 -0.04 1.79 1.98 2nzzA9 LYS 16 HG2 -0.10 -0.04 0.05 -0.04 1.46 1.33 2nzzA9 LYS 16 HG3 -0.04 0.01 0.12 -0.04 1.46 1.51 2nzzA9 LYS 16 HD2 -0.04 0.00 0.00 -0.04 1.69 1.62 2nzzA9 LYS 16 HD3 -0.09 0.05 0.01 -0.04 1.68 1.62 2nzzA9 LYS 16 HE2 -0.06 0.03 0.02 -0.04 2.99 2.93 2nzzA9 LYS 16 HE3 -0.06 -0.02 0.02 -0.04 2.99 2.89 2nzzA9 ARG 17 H -0.00 0.39 -0.67 -0.55 8.46 7.63 2nzzA9 ARG 17 HA 0.06 0.06 0.22 -0.75 4.34 3.92 2nzzA9 ARG 17 HB2 0.01 0.19 0.34 -0.04 1.90 2.40 2nzzA9 ARG 17 HB3 0.04 -0.03 0.15 -0.04 1.80 1.92 2nzzA9 ARG 17 HG2 0.05 -0.20 -0.61 -0.04 1.67 0.87 2nzzA9 ARG 17 HG3 0.03 0.18 -0.35 -0.04 1.67 1.49 2nzzA9 ARG 17 HD2 0.04 0.01 -0.02 -0.04 3.22 3.20 2nzzA9 ARG 17 HD3 0.05 -0.00 -0.07 -0.04 3.22 3.16 2nzzA9 VAL 18 H -0.21 0.18 -0.18 -0.55 8.24 7.47 2nzzA9 VAL 18 HA -0.10 0.11 0.34 -0.75 4.13 3.73 2nzzA9 VAL 18 HB -0.24 0.06 0.10 -0.04 2.12 2.00 2nzzA9 VAL 18 HG13 -1.04 0.02 0.14 -0.04 0.97 0.04 2nzzA9 VAL 18 HG23 -0.19 0.01 -0.07 -0.04 0.95 0.66 2nzzA9 PHE 19 H -0.74 0.18 -0.08 -0.55 8.34 7.14 2nzzA9 PHE 19 HA 0.02 0.08 0.28 -0.75 4.62 4.24 2nzzA9 PHE 19 HB2 0.03 -0.01 -0.08 -0.04 3.15 3.05 2nzzA9 PHE 19 HB3 0.03 0.06 0.04 -0.04 3.06 3.15 2nzzA9 PHE 19 HD2 0.03 -0.03 0.02 -0.04 7.28 7.26 2nzzA9 PHE 19 HE2 0.01 0.07 0.07 -0.04 7.38 7.48 2nzzA9 PHE 19 HZ -0.03 0.10 0.08 -0.04 7.32 7.44 2nzzA9 ASN 20 H 0.06 0.23 -1.03 -0.55 8.53 7.25 2nzzA9 ASN 20 HA 0.08 0.09 0.45 -0.75 4.76 4.62 2nzzA9 ASN 20 HB2 0.07 -0.17 0.14 -0.04 2.88 2.88 2nzzA9 ASN 20 HB3 0.04 0.04 0.17 -0.04 2.79 3.00 2nzzA9 ASN 20 HD21 0.04 -0.02 0.02 -0.04 7.03 7.04 2nzzA9 ASN 20 HD22 0.04 -0.00 -0.01 -0.04 7.74 7.72 2nzzA9 ASP 21 H 0.03 0.42 0.17 -0.55 8.40 8.46 2nzzA9 ASP 21 HA -0.01 0.10 0.43 -0.75 4.63 4.40 2nzzA9 ASP 21 HB2 0.06 0.08 0.14 -0.04 2.71 2.95 2nzzA9 ASP 21 HB3 0.23 -0.10 0.05 -0.04 2.70 2.83 2nzzA9 ALA 22 H 0.03 0.60 -0.30 -0.55 8.40 8.18 2nzzA9 ALA 22 HA 0.03 -0.06 0.36 -0.75 4.34 3.92 2nzzA9 ALA 22 HB3 0.07 0.03 -0.09 -0.04 1.41 1.38 2nzzA9 ARG 23 H -0.00 0.35 -0.75 -0.55 8.46 7.50 2nzzA9 ARG 23 HA -0.00 0.13 0.65 -0.75 4.34 4.36 2nzzA9 ARG 23 HB2 -0.00 -0.06 0.16 -0.04 1.90 1.96 2nzzA9 ARG 23 HB3 0.03 0.07 0.11 -0.04 1.80 1.96 2nzzA9 ARG 23 HG2 0.01 0.03 0.22 -0.04 1.67 1.89 2nzzA9 ARG 23 HG3 -0.04 0.05 0.04 -0.04 1.67 1.67 2nzzA9 ARG 23 HD2 -0.03 -0.04 0.15 -0.04 3.22 3.26 2nzzA9 ARG 23 HD3 -0.01 -0.04 0.11 -0.04 3.22 3.25 2nzzA9 ASP 24 H -0.11 0.16 -0.70 -0.55 8.40 7.21 2nzzA9 ASP 24 HA -0.17 0.26 0.95 -0.75 4.63 4.93 2nzzA9 ASP 24 HB2 -0.89 0.00 0.15 -0.04 2.71 1.93 2nzzA9 ASP 24 HB3 -0.80 -0.08 0.01 -0.04 2.70 1.79 2nzzA9 ILE 25 H -0.06 -0.14 0.09 -0.55 8.25 7.59 2nzzA9 ILE 25 HA 0.02 0.22 0.57 -0.75 4.18 4.23 2nzzA9 ILE 25 HB 0.13 -0.13 -0.12 -0.04 1.89 1.73 2nzzA9 ILE 25 HG12 0.04 -0.03 0.03 -0.04 1.49 1.49 2nzzA9 ILE 25 HG13 0.02 0.09 0.28 -0.04 1.21 1.57 2nzzA9 ILE 25 HG23 0.07 -0.03 -0.15 -0.04 0.93 0.78 2nzzA9 ILE 25 HD13 0.03 -0.06 -0.14 -0.04 0.88 0.67 2nzzA9 ILE 26 H 0.22 -0.03 0.15 -0.55 8.25 8.04 2nzzA9 ILE 26 HA 0.06 0.36 0.88 -0.75 4.18 4.73 2nzzA9 ILE 26 HB 0.06 -0.17 0.05 -0.04 1.89 1.79 2nzzA9 ILE 26 HG12 0.05 -0.04 -0.35 -0.04 1.49 1.11 2nzzA9 ILE 26 HG13 0.03 0.03 -0.04 -0.04 1.21 1.18 2nzzA9 ILE 26 HG23 0.02 0.01 0.13 -0.04 0.93 1.05 2nzzA9 ILE 26 HD13 0.03 0.10 0.04 -0.04 0.88 1.01 2nzzA9 GLN 27 H 0.26 -0.05 0.07 -0.55 8.47 8.20 2nzzA9 GLN 27 HA 0.33 0.34 0.26 -0.75 4.36 4.53 2nzzA9 GLN 27 HB2 0.07 0.01 -0.22 -0.04 2.15 1.97 2nzzA9 GLN 27 HB3 0.06 0.16 -0.27 -0.04 2.02 1.93 2nzzA9 GLN 27 HG2 0.04 0.02 0.12 -0.04 2.40 2.54 2nzzA9 GLN 27 HG3 0.11 -0.03 0.11 -0.04 2.39 2.53 2nzzA9 GLN 27 HE21 -0.01 0.02 0.03 -0.04 6.97 6.97 2nzzA9 GLN 27 HE22 -0.07 -0.12 0.05 -0.04 7.69 7.51 2nzzA9 ARG 28 H 0.15 -0.29 -0.62 -0.55 8.46 7.15 2nzzA9 ARG 28 HA -0.25 0.15 0.49 -0.75 4.34 3.98 2nzzA9 ARG 28 HB2 -0.05 0.17 0.09 -0.04 1.90 2.06 2nzzA9 ARG 28 HB3 -0.03 0.13 -0.09 -0.04 1.80 1.77 2nzzA9 ARG 28 HG2 -0.06 -0.12 0.03 -0.04 1.67 1.48 2nzzA9 ARG 28 HG3 -0.10 -0.03 -0.33 -0.04 1.67 1.17 2nzzA9 ARG 28 HD2 -0.06 0.02 0.00 -0.04 3.22 3.15 2nzzA9 ARG 28 HD3 -0.05 0.04 -0.00 -0.04 3.22 3.17 2nzzA9 MET 29 H -0.04 0.28 0.07 -0.55 8.47 8.23 2nzzA9 MET 29 HA -0.05 0.11 0.29 -0.75 4.52 4.11 2nzzA9 MET 29 HB2 0.02 0.04 -0.06 -0.04 2.15 2.11 2nzzA9 MET 29 HB3 -0.01 0.07 0.12 -0.04 2.03 2.16 2nzzA9 MET 29 HG2 -0.03 0.02 0.12 -0.04 2.63 2.69 2nzzA9 MET 29 HG3 0.01 -0.11 0.10 -0.04 2.56 2.52 2nzzA9 MET 29 HE3 -0.02 0.01 0.03 -0.04 2.10 2.07 2nzzA9 HIS 30 H -0.09 -0.39 -1.19 -0.55 8.41 6.19 2nzzA9 HIS 30 HA 0.03 0.15 0.45 -0.75 4.63 4.50 2nzzA9 HIS 30 HB2 0.02 0.16 -0.03 -0.04 3.26 3.37 2nzzA9 HIS 30 HB3 0.02 -0.45 0.07 -0.04 3.20 2.80 2nzzA9 HIS 30 HD2 0.02 0.05 -0.37 -0.04 6.97 6.63 2nzzA9 HIS 30 HE1 0.01 0.09 -0.14 -0.04 7.75 7.67 2nzzA9 LEU 31 H -0.44 0.96 0.05 -0.55 8.37 8.40 2nzzA9 LEU 31 HA 0.04 0.15 0.59 -0.75 4.35 4.38 2nzzA9 LEU 31 HB2 -0.24 0.15 0.13 -0.04 1.64 1.64 2nzzA9 LEU 31 HB3 -0.03 -0.37 0.21 -0.04 1.64 1.42 2nzzA9 LEU 31 HG -0.22 -0.01 -0.03 -0.04 1.64 1.33 2nzzA9 LEU 31 HD13 0.02 0.00 0.02 -0.04 0.93 0.93 2nzzA9 LEU 31 HD23 0.15 0.01 -0.02 -0.04 0.89 0.99 2nzzA9 ARG 32 H 0.03 -0.14 0.21 -0.55 8.46 8.01 2nzzA9 ARG 32 HA 0.24 0.08 0.33 -0.75 4.34 4.24 2nzzA9 ARG 32 HB2 0.04 0.25 -0.39 -0.04 1.90 1.76 2nzzA9 ARG 32 HB3 -0.05 -0.02 0.00 -0.04 1.80 1.70 2nzzA9 ARG 32 HG2 -0.09 -0.03 0.08 -0.04 1.67 1.59 2nzzA9 ARG 32 HG3 -0.20 -0.12 0.15 -0.04 1.67 1.46 2nzzA9 ARG 32 HD2 0.23 -0.07 0.05 -0.04 3.22 3.39 2nzzA9 ARG 32 HD3 0.17 0.30 0.16 -0.04 3.22 3.81 2nzzA9 GLN 33 H 0.03 0.00 0.21 -0.55 8.47 8.17 2nzzA9 GLN 33 HA -0.06 0.19 0.55 -0.75 4.36 4.28 2nzzA9 GLN 33 HB2 0.02 -0.04 0.13 -0.04 2.15 2.22 2nzzA9 GLN 33 HB3 0.00 0.08 0.12 -0.04 2.02 2.18 2nzzA9 GLN 33 HG2 0.01 0.05 0.05 -0.04 2.40 2.47 2nzzA9 GLN 33 HG3 -0.01 0.06 0.05 -0.04 2.39 2.45 2nzzA9 GLN 33 HE21 0.04 0.03 0.02 -0.04 6.97 7.02 2nzzA9 GLN 33 HE22 0.02 0.05 0.02 -0.04 7.69 7.74 2nzzA9 TYR 34 H 0.13 -0.03 -0.47 -0.55 8.29 7.37 2nzzA9 TYR 34 HA -0.01 0.12 0.41 -0.75 4.56 4.32 2nzzA9 TYR 34 HB2 -0.02 0.03 0.06 -0.04 3.06 3.09 2nzzA9 TYR 34 HB3 -0.03 -0.06 0.01 -0.04 2.98 2.86 2nzzA9 TYR 34 HD2 -0.02 -0.07 -0.19 -0.04 7.15 6.84 2nzzA9 TYR 34 HE2 -0.01 0.05 -0.05 -0.04 6.85 6.79 2nzzA9 GLU 35 H -0.47 0.21 -0.58 -0.55 8.60 7.22 2nzzA9 GLU 35 HA -0.33 0.09 0.48 -0.75 4.29 3.78 2nzzA9 GLU 35 HB2 -0.50 0.21 0.12 -0.04 2.09 1.89 2nzzA9 GLU 35 HB3 -0.21 0.02 -0.04 -0.04 1.99 1.72 2nzzA9 GLU 35 HG2 -0.16 -0.08 0.08 -0.04 2.34 2.14 2nzzA9 GLU 35 HG3 -0.39 -0.00 0.02 -0.04 2.34 1.93 2nzzA9 LEU 36 H -0.08 0.14 0.08 -0.55 8.37 7.96 2nzzA9 LEU 36 HA -0.03 0.01 0.38 -0.75 4.35 3.95 2nzzA9 LEU 36 HB2 -0.04 -0.04 0.01 -0.04 1.64 1.53 2nzzA9 LEU 36 HB3 -0.06 0.16 -0.44 -0.04 1.64 1.26 2nzzA9 LEU 36 HG -0.02 -0.05 -0.03 -0.04 1.64 1.50 2nzzA9 LEU 36 HD13 -0.02 0.07 -0.13 -0.04 0.93 0.81 2nzzA9 LEU 36 HD23 -0.01 -0.02 -0.09 -0.04 0.89 0.73 2nzzA9 LEU 37 H -0.03 0.53 -1.30 -0.55 8.37 7.03 2nzzA9 LEU 37 HA 0.00 0.04 0.11 -0.75 4.35 3.75 2nzzA9 LEU 37 HB2 0.03 0.27 -0.09 -0.04 1.64 1.81 2nzzA9 LEU 37 HB3 0.04 -0.05 0.02 -0.04 1.64 1.62 2nzzA9 LEU 37 HG 0.01 0.05 -0.00 -0.04 1.64 1.66 2nzzA9 LEU 37 HD13 0.04 -0.02 0.01 -0.04 0.93 0.92 2nzzA9 LEU 37 HD23 0.01 -0.02 0.01 -0.04 0.89 0.86