============================================================================= 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 26.816 -6.025 16.218 -99.200 -91.000 TRP6 6 1.020 25.397 -5.812 18.076 -99.200 -91.000 PHE 7 1.000 18.811 -3.026 14.906 -99.200 -91.000 TRP 14 1.040 27.176 5.822 -0.075 -99.200 -91.000 TRP6 14 1.020 28.881 6.507 1.386 -99.200 -91.000 PHE 19 1.000 24.534 6.985 1.952 -99.200 -91.000 HIS 30 0.900 12.948 4.735 -5.487 -99.200 -91.000 TYR 34 0.840 2.929 2.306 -11.069 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2nzzA29 ARG 1 HA 0.04 -0.10 0.17 -0.75 4.34 3.69 2nzzA29 ARG 1 HB2 0.05 0.02 0.03 -0.04 1.90 1.96 2nzzA29 ARG 1 HB3 0.08 0.00 -0.12 -0.04 1.80 1.72 2nzzA29 ARG 1 HG2 0.05 -0.04 0.03 -0.04 1.67 1.67 2nzzA29 ARG 1 HG3 0.04 -0.01 0.06 -0.04 1.67 1.71 2nzzA29 ARG 1 HD2 0.03 0.02 0.01 -0.04 3.22 3.24 2nzzA29 ARG 1 HD3 0.04 0.01 0.00 -0.04 3.22 3.23 2nzzA29 GLN 2 H 0.08 0.05 0.09 -0.55 8.47 8.14 2nzzA29 GLN 2 HA 0.19 -0.01 0.37 -0.75 4.36 4.16 2nzzA29 GLN 2 HB2 0.46 0.17 0.48 -0.04 2.15 3.22 2nzzA29 GLN 2 HB3 0.71 -0.08 0.16 -0.04 2.02 2.76 2nzzA29 GLN 2 HG2 0.17 -0.11 -0.38 -0.04 2.40 2.03 2nzzA29 GLN 2 HG3 0.21 0.26 -0.47 -0.04 2.39 2.35 2nzzA29 GLN 2 HE21 0.14 0.06 -0.05 -0.04 6.97 7.08 2nzzA29 GLN 2 HE22 0.05 -0.02 -0.02 -0.04 7.69 7.66 2nzzA29 ILE 3 H 0.02 0.12 0.04 -0.55 8.25 7.88 2nzzA29 ILE 3 HA -0.18 0.20 0.60 -0.75 4.18 4.05 2nzzA29 ILE 3 HB -0.03 0.02 0.11 -0.04 1.89 1.95 2nzzA29 ILE 3 HG12 -0.00 -0.05 0.03 -0.04 1.49 1.43 2nzzA29 ILE 3 HG13 -0.02 0.06 -0.01 -0.04 1.21 1.20 2nzzA29 ILE 3 HG23 -0.07 0.02 0.07 -0.04 0.93 0.91 2nzzA29 ILE 3 HD13 -0.03 -0.00 -0.45 -0.04 0.88 0.36 2nzzA29 LYS 4 H -0.08 0.14 -0.90 -0.55 8.42 7.02 2nzzA29 LYS 4 HA -0.01 0.17 0.43 -0.75 4.32 4.16 2nzzA29 LYS 4 HB2 0.20 -0.03 -0.01 -0.04 1.87 1.99 2nzzA29 LYS 4 HB3 0.46 -0.00 -0.04 -0.04 1.79 2.16 2nzzA29 LYS 4 HG2 0.27 0.01 0.04 -0.04 1.46 1.73 2nzzA29 LYS 4 HG3 0.12 0.04 0.04 -0.04 1.46 1.62 2nzzA29 LYS 4 HD2 0.23 -0.03 -0.01 -0.04 1.69 1.85 2nzzA29 LYS 4 HD3 0.27 0.01 -0.00 -0.04 1.68 1.91 2nzzA29 LYS 4 HE2 0.11 0.02 0.00 -0.04 2.99 3.08 2nzzA29 LYS 4 HE3 0.10 0.01 -0.00 -0.04 2.99 3.05 2nzzA29 ILE 5 H -0.43 0.05 -0.86 -0.55 8.25 6.46 2nzzA29 ILE 5 HA -0.54 -0.01 0.19 -0.75 4.18 3.07 2nzzA29 ILE 5 HB -0.11 0.07 -0.23 -0.04 1.89 1.58 2nzzA29 ILE 5 HG12 -0.24 -0.02 -0.04 -0.04 1.49 1.14 2nzzA29 ILE 5 HG13 -0.11 0.04 -0.05 -0.04 1.21 1.05 2nzzA29 ILE 5 HG23 -0.05 0.00 -0.26 -0.04 0.93 0.59 2nzzA29 ILE 5 HD13 -0.12 -0.00 -0.06 -0.04 0.88 0.65 2nzzA29 TRP 6 H -1.24 0.08 -0.22 -0.55 7.97 6.05 2nzzA29 TRP 6 HA 0.04 0.21 0.53 -0.75 4.62 4.64 2nzzA29 TRP 6 HB2 0.07 0.02 -0.04 -0.04 3.23 3.23 2nzzA29 TRP 6 HB3 0.03 0.05 0.07 -0.04 3.23 3.34 2nzzA29 TRP 6 HD1 0.03 0.07 -0.09 -0.04 7.22 7.19 2nzzA29 TRP 6 HE1 0.03 -0.07 -0.03 -0.04 10.20 10.09 2nzzA29 TRP 6 HE3 0.19 -0.01 -0.01 -0.04 7.59 7.72 2nzzA29 TRP 6 HZ2 0.03 0.04 0.10 -0.04 7.44 7.57 2nzzA29 TRP 6 HZ3 0.07 0.01 0.01 -0.04 7.13 7.19 2nzzA29 TRP 6 HH2 0.03 0.05 0.04 -0.04 7.19 7.26 2nzzA29 PHE 7 H 0.22 0.06 -0.16 -0.55 8.34 7.91 2nzzA29 PHE 7 HA 0.14 0.17 0.56 -0.75 4.62 4.73 2nzzA29 PHE 7 HB2 0.20 -0.04 0.09 -0.04 3.15 3.36 2nzzA29 PHE 7 HB3 0.03 0.03 0.12 -0.04 3.06 3.20 2nzzA29 PHE 7 HD2 0.15 -0.01 0.05 -0.04 7.28 7.43 2nzzA29 PHE 7 HE2 0.06 0.00 0.00 -0.04 7.38 7.41 2nzzA29 PHE 7 HZ 0.05 0.01 0.00 -0.04 7.32 7.34 2nzzA29 GLN 8 H 0.08 0.29 -0.95 -0.55 8.47 7.35 2nzzA29 GLN 8 HA 0.07 0.01 0.22 -0.75 4.36 3.91 2nzzA29 GLN 8 HB2 0.04 -0.06 -0.53 -0.04 2.15 1.56 2nzzA29 GLN 8 HB3 0.01 -0.03 0.13 -0.04 2.02 2.09 2nzzA29 GLN 8 HG2 0.03 -0.10 0.10 -0.04 2.40 2.39 2nzzA29 GLN 8 HG3 0.09 0.09 0.24 -0.04 2.39 2.77 2nzzA29 GLN 8 HE21 0.11 0.04 0.08 -0.04 6.97 7.16 2nzzA29 GLN 8 HE22 0.03 -0.05 0.03 -0.04 7.69 7.66 2nzzA29 ASN 9 H 0.06 0.24 0.02 -0.55 8.53 8.30 2nzzA29 ASN 9 HA 0.06 0.15 1.00 -0.75 4.76 5.22 2nzzA29 ASN 9 HB2 0.09 0.09 0.30 -0.04 2.88 3.32 2nzzA29 ASN 9 HB3 0.08 -0.05 0.28 -0.04 2.79 3.06 2nzzA29 ASN 9 HD21 0.01 0.30 -0.12 -0.04 7.03 7.17 2nzzA29 ASN 9 HD22 0.01 -0.13 -0.15 -0.04 7.74 7.43 2nzzA29 ARG 10 H 0.10 0.09 -0.07 -0.55 8.46 8.03 2nzzA29 ARG 10 HA 0.11 0.33 0.88 -0.75 4.34 4.90 2nzzA29 ARG 10 HB2 0.10 0.11 -0.01 -0.04 1.90 2.06 2nzzA29 ARG 10 HB3 0.10 -0.01 -0.13 -0.04 1.80 1.71 2nzzA29 ARG 10 HG2 0.18 0.04 -0.10 -0.04 1.67 1.75 2nzzA29 ARG 10 HG3 0.22 -0.12 -0.09 -0.04 1.67 1.65 2nzzA29 ARG 10 HD2 0.25 -0.04 -0.16 -0.04 3.22 3.23 2nzzA29 ARG 10 HD3 0.37 -0.12 -0.91 -0.04 3.22 2.52 2nzzA29 ARG 11 H 0.17 0.19 0.10 -0.55 8.46 8.37 2nzzA29 ARG 11 HA 0.60 0.02 0.33 -0.75 4.34 4.54 2nzzA29 ARG 11 HB2 0.08 0.02 0.13 -0.04 1.90 2.10 2nzzA29 ARG 11 HB3 0.13 0.09 0.00 -0.04 1.80 1.98 2nzzA29 ARG 11 HG2 0.15 -0.03 0.16 -0.04 1.67 1.91 2nzzA29 ARG 11 HG3 -0.22 -0.01 0.07 -0.04 1.67 1.46 2nzzA29 ARG 11 HD2 -0.20 0.02 0.01 -0.04 3.22 3.02 2nzzA29 ARG 11 HD3 0.00 0.04 -0.02 -0.04 3.22 3.20 2nzzA29 MET 12 H 0.19 -0.05 -0.83 -0.55 8.47 7.23 2nzzA29 MET 12 HA 0.19 0.08 0.33 -0.75 4.52 4.36 2nzzA29 MET 12 HB2 0.10 -0.02 -0.15 -0.04 2.15 2.04 2nzzA29 MET 12 HB3 0.08 0.05 -0.01 -0.04 2.03 2.10 2nzzA29 MET 12 HG2 0.08 0.02 0.02 -0.04 2.63 2.71 2nzzA29 MET 12 HG3 0.09 -0.05 -0.00 -0.04 2.56 2.55 2nzzA29 MET 12 HE3 0.04 -0.00 0.00 -0.04 2.10 2.10 2nzzA29 LYS 13 H 0.29 0.45 -0.68 -0.55 8.42 7.92 2nzzA29 LYS 13 HA -0.22 -0.02 0.36 -0.75 4.32 3.69 2nzzA29 LYS 13 HB2 -0.00 0.10 -0.45 -0.04 1.87 1.47 2nzzA29 LYS 13 HB3 -0.04 -0.01 0.15 -0.04 1.79 1.85 2nzzA29 LYS 13 HG2 -0.17 -0.11 0.09 -0.04 1.46 1.23 2nzzA29 LYS 13 HG3 -0.18 0.03 0.22 -0.04 1.46 1.49 2nzzA29 LYS 13 HD2 -0.03 0.08 0.06 -0.04 1.69 1.75 2nzzA29 LYS 13 HD3 -0.06 -0.03 0.04 -0.04 1.68 1.59 2nzzA29 LYS 13 HE2 -0.05 -0.01 0.04 -0.04 2.99 2.92 2nzzA29 LYS 13 HE3 -0.10 -0.05 0.05 -0.04 2.99 2.84 2nzzA29 TRP 14 H -0.08 0.21 0.08 -0.55 7.97 7.63 2nzzA29 TRP 14 HA -0.15 0.26 0.57 -0.75 4.62 4.55 2nzzA29 TRP 14 HB2 -0.76 -0.19 0.20 -0.04 3.23 2.44 2nzzA29 TRP 14 HB3 -0.49 0.07 0.04 -0.04 3.23 2.81 2nzzA29 TRP 14 HD1 -0.64 -0.30 0.05 -0.04 7.22 6.28 2nzzA29 TRP 14 HE1 -0.11 0.05 -0.02 -0.04 10.20 10.08 2nzzA29 TRP 14 HE3 0.09 -0.03 0.13 -0.04 7.59 7.74 2nzzA29 TRP 14 HZ2 0.10 0.02 -0.00 -0.04 7.44 7.52 2nzzA29 TRP 14 HZ3 0.13 0.23 0.10 -0.04 7.13 7.54 2nzzA29 TRP 14 HH2 0.11 0.03 0.01 -0.04 7.19 7.30 2nzzA29 LYS 15 H -0.41 0.06 -0.67 -0.55 8.42 6.85 2nzzA29 LYS 15 HA -0.42 -0.07 0.34 -0.75 4.32 3.41 2nzzA29 LYS 15 HB2 -0.18 0.05 0.03 -0.04 1.87 1.73 2nzzA29 LYS 15 HB3 -0.31 0.00 0.08 -0.04 1.79 1.52 2nzzA29 LYS 15 HG2 -0.17 -0.00 -0.06 -0.04 1.46 1.19 2nzzA29 LYS 15 HG3 -0.11 0.05 0.05 -0.04 1.46 1.40 2nzzA29 LYS 15 HD2 -0.10 -0.00 0.01 -0.04 1.69 1.57 2nzzA29 LYS 15 HD3 -0.12 -0.00 0.03 -0.04 1.68 1.54 2nzzA29 LYS 15 HE2 -0.06 0.04 0.03 -0.04 2.99 2.96 2nzzA29 LYS 15 HE3 -0.05 0.01 0.02 -0.04 2.99 2.93 2nzzA29 LYS 16 H -0.15 -0.11 0.32 -0.55 8.42 7.93 2nzzA29 LYS 16 HA -0.05 0.04 0.34 -0.75 4.32 3.90 2nzzA29 LYS 16 HB2 -0.03 0.08 -0.43 -0.04 1.87 1.44 2nzzA29 LYS 16 HB3 -0.01 -0.08 0.00 -0.04 1.79 1.67 2nzzA29 LYS 16 HG2 -0.02 -0.08 0.12 -0.04 1.46 1.43 2nzzA29 LYS 16 HG3 -0.05 -0.04 0.14 -0.04 1.46 1.48 2nzzA29 LYS 16 HD2 -0.02 -0.03 0.01 -0.04 1.69 1.61 2nzzA29 LYS 16 HD3 -0.01 -0.09 0.04 -0.04 1.68 1.58 2nzzA29 LYS 16 HE2 -0.03 -0.09 0.04 -0.04 2.99 2.86 2nzzA29 LYS 16 HE3 -0.05 0.13 0.09 -0.04 2.99 3.11 2nzzA29 ARG 17 H -0.01 0.19 0.29 -0.55 8.46 8.37 2nzzA29 ARG 17 HA 0.12 0.01 0.34 -0.75 4.34 4.05 2nzzA29 ARG 17 HB2 0.02 0.20 0.53 -0.04 1.90 2.61 2nzzA29 ARG 17 HB3 0.05 -0.05 0.23 -0.04 1.80 1.98 2nzzA29 ARG 17 HG2 -0.01 -0.27 -0.65 -0.04 1.67 0.71 2nzzA29 ARG 17 HG3 -0.00 0.20 -0.19 -0.04 1.67 1.64 2nzzA29 ARG 17 HD2 0.02 0.03 0.00 -0.04 3.22 3.23 2nzzA29 ARG 17 HD3 0.04 -0.04 -0.02 -0.04 3.22 3.16 2nzzA29 VAL 18 H 0.04 0.29 0.13 -0.55 8.24 8.14 2nzzA29 VAL 18 HA 0.06 0.14 0.37 -0.75 4.13 3.95 2nzzA29 VAL 18 HB -0.18 -0.12 0.18 -0.04 2.12 1.95 2nzzA29 VAL 18 HG13 0.15 0.01 -0.07 -0.04 0.97 1.02 2nzzA29 VAL 18 HG23 0.04 0.02 0.03 -0.04 0.95 1.01 2nzzA29 PHE 19 H -0.45 0.12 -0.01 -0.55 8.34 7.44 2nzzA29 PHE 19 HA -0.06 0.08 0.27 -0.75 4.62 4.16 2nzzA29 PHE 19 HB2 -0.14 0.02 -0.08 -0.04 3.15 2.91 2nzzA29 PHE 19 HB3 -0.18 0.09 0.04 -0.04 3.06 2.97 2nzzA29 PHE 19 HD2 -0.52 0.02 -0.02 -0.04 7.28 6.71 2nzzA29 PHE 19 HE2 -1.67 0.04 -0.00 -0.04 7.38 5.70 2nzzA29 PHE 19 HZ -0.48 -0.03 0.06 -0.04 7.32 6.84 2nzzA29 ASN 20 H 0.11 -0.01 -1.18 -0.55 8.53 6.91 2nzzA29 ASN 20 HA 0.08 0.11 0.45 -0.75 4.76 4.65 2nzzA29 ASN 20 HB2 0.08 -0.21 0.09 -0.04 2.88 2.80 2nzzA29 ASN 20 HB3 0.04 0.16 0.18 -0.04 2.79 3.13 2nzzA29 ASN 20 HD21 0.03 -0.02 0.04 -0.04 7.03 7.04 2nzzA29 ASN 20 HD22 0.03 0.01 -0.00 -0.04 7.74 7.73 2nzzA29 ASP 21 H 0.06 0.55 0.19 -0.55 8.40 8.65 2nzzA29 ASP 21 HA -0.05 0.07 0.32 -0.75 4.63 4.22 2nzzA29 ASP 21 HB2 0.11 0.05 0.17 -0.04 2.71 3.00 2nzzA29 ASP 21 HB3 0.19 -0.10 0.01 -0.04 2.70 2.75 2nzzA29 ALA 22 H 0.12 0.65 -0.16 -0.55 8.40 8.47 2nzzA29 ALA 22 HA 0.12 -0.16 0.37 -0.75 4.34 3.92 2nzzA29 ALA 22 HB3 0.10 0.01 -0.02 -0.04 1.41 1.45 2nzzA29 ARG 23 H 0.08 0.32 -1.02 -0.55 8.46 7.28 2nzzA29 ARG 23 HA 0.04 0.07 0.64 -0.75 4.34 4.34 2nzzA29 ARG 23 HB2 0.05 0.15 0.33 -0.04 1.90 2.39 2nzzA29 ARG 23 HB3 0.03 -0.08 0.27 -0.04 1.80 1.98 2nzzA29 ARG 23 HG2 0.03 -0.00 -0.02 -0.04 1.67 1.64 2nzzA29 ARG 23 HG3 0.03 -0.10 0.05 -0.04 1.67 1.61 2nzzA29 ARG 23 HD2 0.01 0.01 0.03 -0.04 3.22 3.24 2nzzA29 ARG 23 HD3 0.00 0.00 -0.02 -0.04 3.22 3.17 2nzzA29 ASP 24 H 0.10 0.14 -0.63 -0.55 8.40 7.46 2nzzA29 ASP 24 HA 0.05 0.24 0.92 -0.75 4.63 5.08 2nzzA29 ASP 24 HB2 0.24 0.14 0.14 -0.04 2.71 3.19 2nzzA29 ASP 24 HB3 0.20 -0.10 0.06 -0.04 2.70 2.82 2nzzA29 ILE 25 H 0.17 -0.11 0.11 -0.55 8.25 7.87 2nzzA29 ILE 25 HA 0.04 0.27 0.80 -0.75 4.18 4.54 2nzzA29 ILE 25 HB 0.03 -0.24 -0.05 -0.04 1.89 1.59 2nzzA29 ILE 25 HG12 0.14 -0.19 -0.49 -0.04 1.49 0.91 2nzzA29 ILE 25 HG13 0.09 0.11 -0.16 -0.04 1.21 1.20 2nzzA29 ILE 25 HG23 0.02 0.02 -0.05 -0.04 0.93 0.88 2nzzA29 ILE 25 HD13 0.05 0.03 -0.04 -0.04 0.88 0.88 2nzzA29 ILE 26 H -0.06 -0.10 0.07 -0.55 8.25 7.61 2nzzA29 ILE 26 HA -0.02 0.25 0.53 -0.75 4.18 4.19 2nzzA29 ILE 26 HB -0.07 -0.12 -0.07 -0.04 1.89 1.60 2nzzA29 ILE 26 HG12 -0.02 -0.03 0.04 -0.04 1.49 1.44 2nzzA29 ILE 26 HG13 -0.01 0.16 0.30 -0.04 1.21 1.62 2nzzA29 ILE 26 HG23 -0.06 -0.01 0.09 -0.04 0.93 0.91 2nzzA29 ILE 26 HD13 -0.01 -0.09 -0.26 -0.04 0.88 0.48 2nzzA29 GLN 27 H 0.06 0.22 0.07 -0.55 8.47 8.26 2nzzA29 GLN 27 HA 0.24 0.12 0.16 -0.75 4.36 4.13 2nzzA29 GLN 27 HB2 0.10 -0.02 -0.06 -0.04 2.15 2.14 2nzzA29 GLN 27 HB3 0.01 0.06 -0.20 -0.04 2.02 1.85 2nzzA29 GLN 27 HG2 0.03 0.04 0.15 -0.04 2.40 2.58 2nzzA29 GLN 27 HG3 0.15 0.00 0.09 -0.04 2.39 2.59 2nzzA29 GLN 27 HE21 0.06 0.03 -0.03 -0.04 6.97 6.98 2nzzA29 GLN 27 HE22 0.09 -0.04 -0.04 -0.04 7.69 7.66 2nzzA29 ARG 28 H -1.14 -0.30 -0.63 -0.55 8.46 5.83 2nzzA29 ARG 28 HA -0.29 0.12 0.46 -0.75 4.34 3.89 2nzzA29 ARG 28 HB2 -0.12 0.15 0.18 -0.04 1.90 2.08 2nzzA29 ARG 28 HB3 -0.17 0.25 -0.01 -0.04 1.80 1.83 2nzzA29 ARG 28 HG2 -0.11 -0.13 0.06 -0.04 1.67 1.45 2nzzA29 ARG 28 HG3 -0.10 -0.04 -0.30 -0.04 1.67 1.19 2nzzA29 ARG 28 HD2 -0.05 0.02 0.02 -0.04 3.22 3.17 2nzzA29 ARG 28 HD3 -0.06 0.04 0.02 -0.04 3.22 3.18 2nzzA29 MET 29 H -0.17 0.30 0.08 -0.55 8.47 8.13 2nzzA29 MET 29 HA -0.07 0.09 0.28 -0.75 4.52 4.06 2nzzA29 MET 29 HB2 -0.04 0.09 0.03 -0.04 2.15 2.19 2nzzA29 MET 29 HB3 -0.07 0.05 0.10 -0.04 2.03 2.07 2nzzA29 MET 29 HG2 -0.10 0.06 0.06 -0.04 2.63 2.61 2nzzA29 MET 29 HG3 -0.08 -0.22 -0.12 -0.04 2.56 2.10 2nzzA29 MET 29 HE3 -0.04 0.01 -0.01 -0.04 2.10 2.03 2nzzA29 HIS 30 H -0.34 -0.37 -1.19 -0.55 8.41 5.96 2nzzA29 HIS 30 HA 0.03 0.15 0.42 -0.75 4.63 4.47 2nzzA29 HIS 30 HB2 0.03 0.14 0.05 -0.04 3.26 3.44 2nzzA29 HIS 30 HB3 0.02 -0.28 0.05 -0.04 3.20 2.95 2nzzA29 HIS 30 HD2 0.02 0.15 0.11 -0.04 6.97 7.21 2nzzA29 HIS 30 HE1 0.02 0.06 -0.16 -0.04 7.75 7.63 2nzzA29 LEU 31 H 0.28 1.01 -0.01 -0.55 8.37 9.11 2nzzA29 LEU 31 HA 0.18 0.05 0.32 -0.75 4.35 4.14 2nzzA29 LEU 31 HB2 0.14 -0.08 0.17 -0.04 1.64 1.82 2nzzA29 LEU 31 HB3 0.21 0.12 0.15 -0.04 1.64 2.07 2nzzA29 LEU 31 HG 0.15 0.09 -0.26 -0.04 1.64 1.58 2nzzA29 LEU 31 HD13 0.11 -0.00 0.06 -0.04 0.93 1.05 2nzzA29 LEU 31 HD23 0.02 0.00 -0.16 -0.04 0.89 0.70 2nzzA29 ARG 32 H 0.14 -0.19 0.20 -0.55 8.46 8.06 2nzzA29 ARG 32 HA 0.36 0.10 0.27 -0.75 4.34 4.31 2nzzA29 ARG 32 HB2 0.09 0.30 -0.35 -0.04 1.90 1.90 2nzzA29 ARG 32 HB3 0.04 -0.05 0.02 -0.04 1.80 1.76 2nzzA29 ARG 32 HG2 -0.01 -0.05 0.07 -0.04 1.67 1.64 2nzzA29 ARG 32 HG3 -0.02 -0.09 0.10 -0.04 1.67 1.62 2nzzA29 ARG 32 HD2 0.21 -0.06 0.04 -0.04 3.22 3.37 2nzzA29 ARG 32 HD3 0.16 0.46 0.19 -0.04 3.22 3.99 2nzzA29 GLN 33 H 0.14 -0.00 0.19 -0.55 8.47 8.26 2nzzA29 GLN 33 HA 0.03 0.16 0.53 -0.75 4.36 4.33 2nzzA29 GLN 33 HB2 0.08 -0.02 0.12 -0.04 2.15 2.30 2nzzA29 GLN 33 HB3 0.05 0.07 0.12 -0.04 2.02 2.22 2nzzA29 GLN 33 HG2 0.04 0.05 0.05 -0.04 2.40 2.50 2nzzA29 GLN 33 HG3 0.03 0.05 0.05 -0.04 2.39 2.48 2nzzA29 GLN 33 HE21 0.06 0.02 0.03 -0.04 6.97 7.03 2nzzA29 GLN 33 HE22 0.04 0.05 0.02 -0.04 7.69 7.77 2nzzA29 TYR 34 H 0.34 -0.01 -0.53 -0.55 8.29 7.55 2nzzA29 TYR 34 HA 0.01 0.17 0.58 -0.75 4.56 4.56 2nzzA29 TYR 34 HB2 0.01 0.05 0.10 -0.04 3.06 3.17 2nzzA29 TYR 34 HB3 0.01 -0.10 0.00 -0.04 2.98 2.85 2nzzA29 TYR 34 HD2 0.01 -0.09 -0.06 -0.04 7.15 6.97 2nzzA29 TYR 34 HE2 0.01 0.05 -0.06 -0.04 6.85 6.81 2nzzA29 GLU 35 H -0.14 0.10 -0.79 -0.55 8.60 7.23 2nzzA29 GLU 35 HA -0.46 0.09 0.25 -0.75 4.29 3.42 2nzzA29 GLU 35 HB2 -0.12 0.17 0.12 -0.04 2.09 2.21 2nzzA29 GLU 35 HB3 -0.09 -0.10 0.08 -0.04 1.99 1.83 2nzzA29 GLU 35 HG2 -0.15 -0.04 0.15 -0.04 2.34 2.25 2nzzA29 GLU 35 HG3 -0.15 0.08 0.08 -0.04 2.34 2.31 2nzzA29 LEU 36 H -0.11 0.12 0.11 -0.55 8.37 7.94 2nzzA29 LEU 36 HA -0.05 0.06 0.33 -0.75 4.35 3.94 2nzzA29 LEU 36 HB2 -0.03 0.03 0.07 -0.04 1.64 1.68 2nzzA29 LEU 36 HB3 -0.05 -0.01 0.14 -0.04 1.64 1.68 2nzzA29 LEU 36 HG -0.04 -0.07 -0.09 -0.04 1.64 1.40 2nzzA29 LEU 36 HD13 -0.02 0.01 -0.09 -0.04 0.93 0.80 2nzzA29 LEU 36 HD23 -0.04 -0.01 0.03 -0.04 0.89 0.84 2nzzA29 LEU 37 H -0.05 -0.09 -0.84 -0.55 8.37 6.84 2nzzA29 LEU 37 HA -0.01 -0.02 0.06 -0.75 4.35 3.63 2nzzA29 LEU 37 HB2 0.01 -0.08 0.01 -0.04 1.64 1.55 2nzzA29 LEU 37 HB3 0.00 0.01 -0.16 -0.04 1.64 1.46 2nzzA29 LEU 37 HG -0.00 0.21 -0.69 -0.04 1.64 1.12 2nzzA29 LEU 37 HD13 0.02 -0.04 0.04 -0.04 0.93 0.91 2nzzA29 LEU 37 HD23 0.07 -0.07 -0.07 -0.04 0.89 0.78