============================================================================= 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 23.485 -1.007 9.751 -99.200 -91.000 TRP6 6 1.020 22.588 0.525 11.287 -99.200 -91.000 PHE 7 1.000 24.066 6.897 6.890 -99.200 -91.000 TRP 14 1.040 30.303 6.101 -1.416 -99.200 -91.000 TRP6 14 1.020 30.818 5.144 0.665 -99.200 -91.000 PHE 19 1.000 25.298 6.631 1.055 -99.200 -91.000 HIS 30 0.900 12.727 5.348 -5.623 -99.200 -91.000 TYR 34 0.840 3.183 0.857 -10.689 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2nzzA12 ARG 1 HA -0.01 -0.08 0.14 -0.75 4.34 3.63 2nzzA12 ARG 1 HB2 -0.01 0.03 0.02 -0.04 1.90 1.91 2nzzA12 ARG 1 HB3 -0.02 -0.00 -0.06 -0.04 1.80 1.67 2nzzA12 ARG 1 HG2 -0.01 0.02 0.03 -0.04 1.67 1.67 2nzzA12 ARG 1 HG3 -0.01 -0.08 0.08 -0.04 1.67 1.62 2nzzA12 ARG 1 HD2 -0.00 0.02 0.03 -0.04 3.22 3.23 2nzzA12 ARG 1 HD3 -0.00 0.02 0.02 -0.04 3.22 3.22 2nzzA12 GLN 2 H -0.04 0.07 0.09 -0.55 8.47 8.04 2nzzA12 GLN 2 HA -0.10 -0.06 0.38 -0.75 4.36 3.82 2nzzA12 GLN 2 HB2 -0.05 0.34 0.05 -0.04 2.15 2.44 2nzzA12 GLN 2 HB3 -0.09 -0.07 0.20 -0.04 2.02 2.01 2nzzA12 GLN 2 HG2 -0.06 -0.03 0.03 -0.04 2.40 2.29 2nzzA12 GLN 2 HG3 -0.04 -0.02 -0.16 -0.04 2.39 2.13 2nzzA12 GLN 2 HE21 -0.03 0.06 -0.11 -0.04 6.97 6.85 2nzzA12 GLN 2 HE22 -0.02 0.00 -0.02 -0.04 7.69 7.61 2nzzA12 ILE 3 H -0.10 0.11 0.02 -0.55 8.25 7.74 2nzzA12 ILE 3 HA -0.13 0.28 0.67 -0.75 4.18 4.24 2nzzA12 ILE 3 HB 0.06 0.01 0.00 -0.04 1.89 1.91 2nzzA12 ILE 3 HG12 0.02 0.08 -0.07 -0.04 1.49 1.48 2nzzA12 ILE 3 HG13 -0.02 0.01 -0.35 -0.04 1.21 0.80 2nzzA12 ILE 3 HG23 0.07 0.03 0.02 -0.04 0.93 1.01 2nzzA12 ILE 3 HD13 0.00 -0.02 0.00 -0.04 0.88 0.83 2nzzA12 LYS 4 H -0.36 0.04 -0.25 -0.55 8.42 7.30 2nzzA12 LYS 4 HA -2.06 0.21 0.69 -0.75 4.32 2.41 2nzzA12 LYS 4 HB2 -0.54 0.05 0.14 -0.04 1.87 1.48 2nzzA12 LYS 4 HB3 -0.24 -0.00 0.04 -0.04 1.79 1.55 2nzzA12 LYS 4 HG2 -0.19 -0.03 0.00 -0.04 1.46 1.19 2nzzA12 LYS 4 HG3 -0.37 0.04 -0.26 -0.04 1.46 0.82 2nzzA12 LYS 4 HD2 -0.20 0.00 -0.01 -0.04 1.69 1.44 2nzzA12 LYS 4 HD3 -0.09 0.02 0.01 -0.04 1.68 1.58 2nzzA12 LYS 4 HE2 -0.12 -0.01 -0.07 -0.04 2.99 2.75 2nzzA12 LYS 4 HE3 -0.07 0.02 -0.03 -0.04 2.99 2.87 2nzzA12 ILE 5 H -0.56 0.23 -0.65 -0.55 8.25 6.71 2nzzA12 ILE 5 HA -0.26 0.18 0.72 -0.75 4.18 4.07 2nzzA12 ILE 5 HB -0.12 0.15 0.12 -0.04 1.89 1.99 2nzzA12 ILE 5 HG12 -0.18 0.03 -0.17 -0.04 1.49 1.13 2nzzA12 ILE 5 HG13 -0.23 -0.15 -0.16 -0.04 1.21 0.63 2nzzA12 ILE 5 HG23 -0.01 -0.03 0.03 -0.04 0.93 0.88 2nzzA12 ILE 5 HD13 -0.07 0.03 0.03 -0.04 0.88 0.83 2nzzA12 TRP 6 H -0.76 0.26 -0.61 -0.55 7.97 6.31 2nzzA12 TRP 6 HA 0.06 0.11 0.29 -0.75 4.62 4.32 2nzzA12 TRP 6 HB2 -0.02 -0.03 0.04 -0.04 3.23 3.18 2nzzA12 TRP 6 HB3 -0.01 0.02 0.02 -0.04 3.23 3.22 2nzzA12 TRP 6 HD1 0.01 -0.04 0.02 -0.04 7.22 7.18 2nzzA12 TRP 6 HE1 0.02 -0.04 0.06 -0.04 10.20 10.20 2nzzA12 TRP 6 HE3 0.14 -0.13 0.04 -0.04 7.59 7.60 2nzzA12 TRP 6 HZ2 0.02 -0.02 0.01 -0.04 7.44 7.42 2nzzA12 TRP 6 HZ3 0.11 -0.02 0.07 -0.04 7.13 7.25 2nzzA12 TRP 6 HH2 0.04 -0.01 0.05 -0.04 7.19 7.23 2nzzA12 PHE 7 H 0.59 0.11 -0.08 -0.55 8.34 8.41 2nzzA12 PHE 7 HA 0.26 0.01 0.30 -0.75 4.62 4.44 2nzzA12 PHE 7 HB2 0.18 -0.04 0.03 -0.04 3.15 3.27 2nzzA12 PHE 7 HB3 0.13 0.05 -0.13 -0.04 3.06 3.06 2nzzA12 PHE 7 HD2 0.26 0.00 0.04 -0.04 7.28 7.55 2nzzA12 PHE 7 HE2 0.19 0.01 0.01 -0.04 7.38 7.55 2nzzA12 PHE 7 HZ 0.11 0.03 -0.01 -0.04 7.32 7.41 2nzzA12 GLN 8 H 0.24 0.03 -1.23 -0.55 8.47 6.97 2nzzA12 GLN 8 HA 0.35 0.18 0.88 -0.75 4.36 5.02 2nzzA12 GLN 8 HB2 0.14 -0.03 -0.08 -0.04 2.15 2.14 2nzzA12 GLN 8 HB3 0.10 0.03 0.14 -0.04 2.02 2.26 2nzzA12 GLN 8 HG2 0.18 0.06 -0.06 -0.04 2.40 2.54 2nzzA12 GLN 8 HG3 0.18 0.03 -0.02 -0.04 2.39 2.54 2nzzA12 GLN 8 HE21 0.07 0.01 -0.02 -0.04 6.97 6.98 2nzzA12 GLN 8 HE22 0.04 0.01 0.00 -0.04 7.69 7.69 2nzzA12 ASN 9 H 0.10 0.10 0.10 -0.55 8.53 8.28 2nzzA12 ASN 9 HA 0.05 0.03 0.45 -0.75 4.76 4.54 2nzzA12 ASN 9 HB2 0.08 0.21 -0.22 -0.04 2.88 2.91 2nzzA12 ASN 9 HB3 0.11 -0.16 0.39 -0.04 2.79 3.08 2nzzA12 ASN 9 HD21 0.01 -0.02 0.12 -0.04 7.03 7.10 2nzzA12 ASN 9 HD22 0.01 0.04 0.05 -0.04 7.74 7.79 2nzzA12 ARG 10 H 0.16 0.68 0.45 -0.55 8.46 9.20 2nzzA12 ARG 10 HA 0.03 0.11 0.38 -0.75 4.34 4.11 2nzzA12 ARG 10 HB2 -0.03 -0.05 0.08 -0.04 1.90 1.85 2nzzA12 ARG 10 HB3 0.01 0.24 0.01 -0.04 1.80 2.02 2nzzA12 ARG 10 HG2 0.05 -0.12 0.10 -0.04 1.67 1.66 2nzzA12 ARG 10 HG3 0.01 0.02 -0.03 -0.04 1.67 1.63 2nzzA12 ARG 10 HD2 0.06 -0.17 -0.36 -0.04 3.22 2.70 2nzzA12 ARG 10 HD3 0.05 0.03 -0.02 -0.04 3.22 3.23 2nzzA12 ARG 11 H 0.14 0.24 0.30 -0.55 8.46 8.58 2nzzA12 ARG 11 HA 0.13 0.10 0.39 -0.75 4.34 4.20 2nzzA12 ARG 11 HB2 0.47 0.36 0.06 -0.04 1.90 2.76 2nzzA12 ARG 11 HB3 0.80 -0.07 0.06 -0.04 1.80 2.55 2nzzA12 ARG 11 HG2 0.61 -0.05 0.17 -0.04 1.67 2.36 2nzzA12 ARG 11 HG3 0.21 -0.01 0.22 -0.04 1.67 2.05 2nzzA12 ARG 11 HD2 0.13 0.21 -0.02 -0.04 3.22 3.50 2nzzA12 ARG 11 HD3 -0.26 -0.06 0.02 -0.04 3.22 2.87 2nzzA12 MET 12 H -0.02 0.03 -0.66 -0.55 8.47 7.27 2nzzA12 MET 12 HA -0.09 0.04 0.25 -0.75 4.52 3.97 2nzzA12 MET 12 HB2 -0.01 0.10 -0.29 -0.04 2.15 1.90 2nzzA12 MET 12 HB3 -0.05 -0.00 0.15 -0.04 2.03 2.09 2nzzA12 MET 12 HG2 -0.01 0.02 -0.04 -0.04 2.63 2.55 2nzzA12 MET 12 HG3 -0.02 0.03 0.02 -0.04 2.56 2.55 2nzzA12 MET 12 HE3 0.01 0.02 -0.02 -0.04 2.10 2.07 2nzzA12 LYS 13 H -0.40 0.49 -0.78 -0.55 8.42 7.18 2nzzA12 LYS 13 HA -1.94 0.04 0.29 -0.75 4.32 1.95 2nzzA12 LYS 13 HB2 -0.43 -0.05 -0.27 -0.04 1.87 1.08 2nzzA12 LYS 13 HB3 -0.38 0.12 0.52 -0.04 1.79 2.01 2nzzA12 LYS 13 HG2 -0.44 -0.03 0.13 -0.04 1.46 1.08 2nzzA12 LYS 13 HG3 -1.19 -0.00 0.09 -0.04 1.46 0.31 2nzzA12 LYS 13 HD2 -0.23 0.00 0.01 -0.04 1.69 1.43 2nzzA12 LYS 13 HD3 -0.20 -0.02 0.02 -0.04 1.68 1.44 2nzzA12 LYS 13 HE2 -0.55 0.04 0.00 -0.04 2.99 2.44 2nzzA12 LYS 13 HE3 -0.21 -0.01 -0.01 -0.04 2.99 2.71 2nzzA12 TRP 14 H 0.26 0.39 0.23 -0.55 7.97 8.30 2nzzA12 TRP 14 HA 0.32 -0.04 0.41 -0.75 4.62 4.55 2nzzA12 TRP 14 HB2 0.18 0.05 0.20 -0.04 3.23 3.62 2nzzA12 TRP 14 HB3 0.55 -0.12 0.14 -0.04 3.23 3.76 2nzzA12 TRP 14 HD1 0.03 -0.01 -0.05 -0.04 7.22 7.14 2nzzA12 TRP 14 HE1 0.00 -0.01 -0.05 -0.04 10.20 10.10 2nzzA12 TRP 14 HE3 0.40 0.03 0.13 -0.04 7.59 8.11 2nzzA12 TRP 14 HZ2 0.03 -0.00 -0.04 -0.04 7.44 7.38 2nzzA12 TRP 14 HZ3 0.20 0.09 -0.10 -0.04 7.13 7.28 2nzzA12 TRP 14 HH2 0.08 -0.02 -0.07 -0.04 7.19 7.15 2nzzA12 LYS 15 H -0.00 0.16 -0.81 -0.55 8.42 7.21 2nzzA12 LYS 15 HA 0.05 0.04 0.30 -0.75 4.32 3.96 2nzzA12 LYS 15 HB2 -0.06 0.42 0.03 -0.04 1.87 2.22 2nzzA12 LYS 15 HB3 -0.01 -0.08 -0.04 -0.04 1.79 1.62 2nzzA12 LYS 15 HG2 0.00 -0.08 0.02 -0.04 1.46 1.37 2nzzA12 LYS 15 HG3 -0.01 0.01 0.07 -0.04 1.46 1.50 2nzzA12 LYS 15 HD2 -0.04 0.10 0.06 -0.04 1.69 1.77 2nzzA12 LYS 15 HD3 -0.02 -0.04 -0.01 -0.04 1.68 1.57 2nzzA12 LYS 15 HE2 -0.01 0.00 0.03 -0.04 2.99 2.96 2nzzA12 LYS 15 HE3 -0.02 0.01 0.03 -0.04 2.99 2.96 2nzzA12 LYS 16 H 0.04 0.18 0.13 -0.55 8.42 8.22 2nzzA12 LYS 16 HA 0.02 0.04 0.36 -0.75 4.32 3.99 2nzzA12 LYS 16 HB2 0.01 -0.02 -0.39 -0.04 1.87 1.43 2nzzA12 LYS 16 HB3 -0.00 0.03 0.28 -0.04 1.79 2.05 2nzzA12 LYS 16 HG2 -0.01 -0.02 0.02 -0.04 1.46 1.41 2nzzA12 LYS 16 HG3 0.00 -0.00 0.09 -0.04 1.46 1.51 2nzzA12 LYS 16 HD2 -0.01 0.01 -0.04 -0.04 1.69 1.61 2nzzA12 LYS 16 HD3 -0.01 0.00 -0.01 -0.04 1.68 1.62 2nzzA12 LYS 16 HE2 -0.00 0.01 -0.01 -0.04 2.99 2.95 2nzzA12 LYS 16 HE3 0.00 -0.02 -0.04 -0.04 2.99 2.89 2nzzA12 ARG 17 H 0.11 0.51 -0.47 -0.55 8.46 8.05 2nzzA12 ARG 17 HA 0.15 0.14 0.30 -0.75 4.34 4.18 2nzzA12 ARG 17 HB2 0.03 0.11 0.36 -0.04 1.90 2.35 2nzzA12 ARG 17 HB3 0.06 -0.03 0.16 -0.04 1.80 1.95 2nzzA12 ARG 17 HG2 0.06 -0.08 -0.36 -0.04 1.67 1.25 2nzzA12 ARG 17 HG3 0.03 0.17 -0.51 -0.04 1.67 1.32 2nzzA12 ARG 17 HD2 0.03 0.01 -0.03 -0.04 3.22 3.19 2nzzA12 ARG 17 HD3 0.05 0.01 -0.04 -0.04 3.22 3.21 2nzzA12 VAL 18 H 0.00 0.34 -0.15 -0.55 8.24 7.88 2nzzA12 VAL 18 HA -0.10 0.08 0.30 -0.75 4.13 3.66 2nzzA12 VAL 18 HB -0.52 0.02 0.01 -0.04 2.12 1.60 2nzzA12 VAL 18 HG13 -0.15 0.03 0.02 -0.04 0.97 0.83 2nzzA12 VAL 18 HG23 -0.41 0.04 0.08 -0.04 0.95 0.63 2nzzA12 PHE 19 H -0.51 0.17 -0.04 -0.55 8.34 7.40 2nzzA12 PHE 19 HA -0.02 0.04 0.27 -0.75 4.62 4.15 2nzzA12 PHE 19 HB2 0.00 0.03 -0.07 -0.04 3.15 3.07 2nzzA12 PHE 19 HB3 -0.01 0.05 0.04 -0.04 3.06 3.10 2nzzA12 PHE 19 HD2 0.05 0.02 0.04 -0.04 7.28 7.35 2nzzA12 PHE 19 HE2 0.17 -0.02 0.07 -0.04 7.38 7.56 2nzzA12 PHE 19 HZ -0.08 0.18 0.09 -0.04 7.32 7.47 2nzzA12 ASN 20 H 0.11 0.12 -1.16 -0.55 8.53 7.06 2nzzA12 ASN 20 HA 0.06 0.10 0.56 -0.75 4.76 4.73 2nzzA12 ASN 20 HB2 0.09 -0.18 0.09 -0.04 2.88 2.84 2nzzA12 ASN 20 HB3 0.02 0.09 0.16 -0.04 2.79 3.02 2nzzA12 ASN 20 HD21 0.04 -0.03 0.01 -0.04 7.03 7.01 2nzzA12 ASN 20 HD22 0.02 -0.01 -0.01 -0.04 7.74 7.70 2nzzA12 ASP 21 H 0.00 0.73 0.26 -0.55 8.40 8.85 2nzzA12 ASP 21 HA -0.11 0.01 0.32 -0.75 4.63 4.10 2nzzA12 ASP 21 HB2 -0.00 0.08 0.21 -0.04 2.71 2.96 2nzzA12 ASP 21 HB3 0.11 -0.08 -0.01 -0.04 2.70 2.68 2nzzA12 ALA 22 H -0.00 0.58 -0.07 -0.55 8.40 8.37 2nzzA12 ALA 22 HA 0.05 -0.11 0.31 -0.75 4.34 3.84 2nzzA12 ALA 22 HB3 -0.01 0.02 -0.04 -0.04 1.41 1.34 2nzzA12 ARG 23 H 0.03 0.21 -1.22 -0.55 8.46 6.93 2nzzA12 ARG 23 HA 0.04 0.06 0.65 -0.75 4.34 4.33 2nzzA12 ARG 23 HB2 0.06 0.11 0.19 -0.04 1.90 2.23 2nzzA12 ARG 23 HB3 0.03 0.08 0.38 -0.04 1.80 2.24 2nzzA12 ARG 23 HG2 0.02 0.00 0.09 -0.04 1.67 1.74 2nzzA12 ARG 23 HG3 0.03 -0.07 0.08 -0.04 1.67 1.67 2nzzA12 ARG 23 HD2 0.02 -0.03 0.13 -0.04 3.22 3.30 2nzzA12 ARG 23 HD3 0.01 0.00 0.19 -0.04 3.22 3.37 2nzzA12 ASP 24 H 0.06 0.16 -0.61 -0.55 8.40 7.46 2nzzA12 ASP 24 HA 0.01 0.21 0.87 -0.75 4.63 4.96 2nzzA12 ASP 24 HB2 0.07 0.12 0.15 -0.04 2.71 3.01 2nzzA12 ASP 24 HB3 0.11 -0.13 0.08 -0.04 2.70 2.71 2nzzA12 ILE 25 H 0.20 -0.13 0.13 -0.55 8.25 7.90 2nzzA12 ILE 25 HA 0.04 0.26 0.76 -0.75 4.18 4.49 2nzzA12 ILE 25 HB 0.09 -0.22 0.02 -0.04 1.89 1.73 2nzzA12 ILE 25 HG12 0.04 0.01 -0.04 -0.04 1.49 1.46 2nzzA12 ILE 25 HG13 0.05 0.37 0.02 -0.04 1.21 1.60 2nzzA12 ILE 25 HG23 0.01 0.00 -0.11 -0.04 0.93 0.79 2nzzA12 ILE 25 HD13 0.10 -0.06 -0.22 -0.04 0.88 0.66 2nzzA12 ILE 26 H 0.01 -0.08 0.12 -0.55 8.25 7.75 2nzzA12 ILE 26 HA -0.02 0.30 0.70 -0.75 4.18 4.41 2nzzA12 ILE 26 HB -0.11 -0.18 0.07 -0.04 1.89 1.64 2nzzA12 ILE 26 HG12 -0.02 -0.17 -0.66 -0.04 1.49 0.60 2nzzA12 ILE 26 HG13 -0.04 0.02 -0.09 -0.04 1.21 1.06 2nzzA12 ILE 26 HG23 -0.06 0.02 0.10 -0.04 0.93 0.95 2nzzA12 ILE 26 HD13 -0.01 0.02 0.09 -0.04 0.88 0.93 2nzzA12 GLN 27 H 0.19 0.11 0.04 -0.55 8.47 8.26 2nzzA12 GLN 27 HA 0.50 0.20 0.14 -0.75 4.36 4.45 2nzzA12 GLN 27 HB2 0.05 -0.02 -0.25 -0.04 2.15 1.90 2nzzA12 GLN 27 HB3 -0.02 0.11 -0.29 -0.04 2.02 1.77 2nzzA12 GLN 27 HG2 -0.02 0.04 0.15 -0.04 2.40 2.52 2nzzA12 GLN 27 HG3 0.12 0.00 0.10 -0.04 2.39 2.57 2nzzA12 GLN 27 HE21 -0.01 0.03 0.02 -0.04 6.97 6.97 2nzzA12 GLN 27 HE22 -0.06 -0.04 0.01 -0.04 7.69 7.56 2nzzA12 ARG 28 H -1.15 -0.27 -0.50 -0.55 8.46 6.00 2nzzA12 ARG 28 HA -0.44 0.14 0.44 -0.75 4.34 3.72 2nzzA12 ARG 28 HB2 -0.18 0.19 0.12 -0.04 1.90 1.99 2nzzA12 ARG 28 HB3 -0.22 0.13 -0.08 -0.04 1.80 1.58 2nzzA12 ARG 28 HG2 -0.18 -0.12 0.04 -0.04 1.67 1.38 2nzzA12 ARG 28 HG3 -0.20 -0.02 -0.28 -0.04 1.67 1.13 2nzzA12 ARG 28 HD2 -0.11 0.02 0.01 -0.04 3.22 3.10 2nzzA12 ARG 28 HD3 -0.11 0.04 0.01 -0.04 3.22 3.11 2nzzA12 MET 29 H -0.24 0.27 0.05 -0.55 8.47 8.01 2nzzA12 MET 29 HA -0.16 0.10 0.26 -0.75 4.52 3.96 2nzzA12 MET 29 HB2 -0.07 0.10 0.01 -0.04 2.15 2.14 2nzzA12 MET 29 HB3 -0.11 0.05 0.10 -0.04 2.03 2.03 2nzzA12 MET 29 HG2 -0.17 -0.31 0.04 -0.04 2.63 2.14 2nzzA12 MET 29 HG3 -0.07 0.04 -0.11 -0.04 2.56 2.39 2nzzA12 MET 29 HE3 -0.05 0.02 -0.01 -0.04 2.10 2.01 2nzzA12 HIS 30 H -0.46 -0.41 -1.22 -0.55 8.41 5.78 2nzzA12 HIS 30 HA -0.00 0.11 0.38 -0.75 4.63 4.37 2nzzA12 HIS 30 HB2 0.00 0.14 0.03 -0.04 3.26 3.39 2nzzA12 HIS 30 HB3 -0.01 -0.24 0.05 -0.04 3.20 2.97 2nzzA12 HIS 30 HD2 -0.01 -0.21 0.17 -0.04 6.97 6.87 2nzzA12 HIS 30 HE1 -0.01 0.04 -0.13 -0.04 7.75 7.61 2nzzA12 LEU 31 H 0.12 1.04 0.01 -0.55 8.37 9.00 2nzzA12 LEU 31 HA 0.16 0.12 0.53 -0.75 4.35 4.40 2nzzA12 LEU 31 HB2 0.16 0.15 0.12 -0.04 1.64 2.03 2nzzA12 LEU 31 HB3 0.09 -0.24 0.15 -0.04 1.64 1.60 2nzzA12 LEU 31 HG 0.16 0.04 -0.00 -0.04 1.64 1.80 2nzzA12 LEU 31 HD13 0.09 0.01 0.03 -0.04 0.93 1.01 2nzzA12 LEU 31 HD23 0.07 -0.05 0.07 -0.04 0.89 0.94 2nzzA12 ARG 32 H 0.12 -0.25 0.22 -0.55 8.46 7.99 2nzzA12 ARG 32 HA 0.32 0.12 0.29 -0.75 4.34 4.32 2nzzA12 ARG 32 HB2 0.21 0.01 0.14 -0.04 1.90 2.22 2nzzA12 ARG 32 HB3 0.12 0.29 -0.34 -0.04 1.80 1.83 2nzzA12 ARG 32 HG2 0.06 -0.08 -0.07 -0.04 1.67 1.53 2nzzA12 ARG 32 HG3 0.06 0.05 -0.09 -0.04 1.67 1.65 2nzzA12 ARG 32 HD2 0.09 -0.16 -0.14 -0.04 3.22 2.96 2nzzA12 ARG 32 HD3 0.07 -0.02 -0.60 -0.04 3.22 2.63 2nzzA12 GLN 33 H 0.12 -0.07 0.19 -0.55 8.47 8.16 2nzzA12 GLN 33 HA 0.06 0.09 0.38 -0.75 4.36 4.14 2nzzA12 GLN 33 HB2 0.05 0.05 0.15 -0.04 2.15 2.36 2nzzA12 GLN 33 HB3 0.07 -0.05 0.17 -0.04 2.02 2.17 2nzzA12 GLN 33 HG2 0.06 0.06 -0.23 -0.04 2.40 2.25 2nzzA12 GLN 33 HG3 0.05 0.02 -0.03 -0.04 2.39 2.39 2nzzA12 GLN 33 HE21 0.08 -0.06 0.10 -0.04 6.97 7.05 2nzzA12 GLN 33 HE22 0.06 0.06 -0.07 -0.04 7.69 7.70 2nzzA12 TYR 34 H 0.41 -0.09 -0.97 -0.55 8.29 7.09 2nzzA12 TYR 34 HA 0.00 0.17 0.53 -0.75 4.56 4.50 2nzzA12 TYR 34 HB2 -0.00 0.05 0.09 -0.04 3.06 3.15 2nzzA12 TYR 34 HB3 -0.00 -0.13 -0.03 -0.04 2.98 2.78 2nzzA12 TYR 34 HD2 -0.00 -0.10 -0.10 -0.04 7.15 6.91 2nzzA12 TYR 34 HE2 -0.00 0.01 -0.03 -0.04 6.85 6.79 2nzzA12 GLU 35 H -0.05 0.11 -0.76 -0.55 8.60 7.36 2nzzA12 GLU 35 HA -0.40 0.09 0.30 -0.75 4.29 3.52 2nzzA12 GLU 35 HB2 -0.05 0.11 0.10 -0.04 2.09 2.21 2nzzA12 GLU 35 HB3 -0.07 -0.13 0.11 -0.04 1.99 1.86 2nzzA12 GLU 35 HG2 -0.12 -0.05 0.15 -0.04 2.34 2.28 2nzzA12 GLU 35 HG3 -0.08 0.08 0.07 -0.04 2.34 2.36 2nzzA12 LEU 36 H -0.11 0.11 0.12 -0.55 8.37 7.94 2nzzA12 LEU 36 HA -0.10 0.09 0.34 -0.75 4.35 3.93 2nzzA12 LEU 36 HB2 -0.05 0.02 0.09 -0.04 1.64 1.67 2nzzA12 LEU 36 HB3 -0.06 0.00 0.14 -0.04 1.64 1.68 2nzzA12 LEU 36 HG -0.03 0.02 -0.01 -0.04 1.64 1.57 2nzzA12 LEU 36 HD13 -0.04 -0.05 0.02 -0.04 0.93 0.82 2nzzA12 LEU 36 HD23 -0.03 -0.00 -0.33 -0.04 0.89 0.48 2nzzA12 LEU 37 H -0.06 -0.08 -0.90 -0.55 8.37 6.78 2nzzA12 LEU 37 HA -0.02 0.00 0.06 -0.75 4.35 3.64 2nzzA12 LEU 37 HB2 -0.02 0.01 -0.08 -0.04 1.64 1.50 2nzzA12 LEU 37 HB3 -0.00 0.03 0.00 -0.04 1.64 1.63 2nzzA12 LEU 37 HG -0.01 -0.06 -0.02 -0.04 1.64 1.51 2nzzA12 LEU 37 HD13 0.01 0.04 0.04 -0.04 0.93 0.98 2nzzA12 LEU 37 HD23 -0.00 0.00 0.01 -0.04 0.89 0.85