============================================================================= 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 43.714 3.807 8.132 -99.200 -91.000 TRP6 6 1.020 45.382 2.981 9.563 -99.200 -91.000 PHE 7 1.000 44.677 -4.701 3.153 -99.200 -91.000 TRP 14 1.040 27.481 -3.898 0.227 -99.200 -91.000 TRP6 14 1.020 27.101 -4.300 2.509 -99.200 -91.000 PHE 19 1.000 23.800 5.744 1.596 -99.200 -91.000 HIS 30 0.900 12.767 5.586 -5.922 -99.200 -91.000 TYR 34 0.840 7.930 -2.844 -9.740 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2nzzA8 ARG 1 HA -0.03 -0.09 0.15 -0.75 4.34 3.61 2nzzA8 ARG 1 HB2 -0.01 0.04 0.01 -0.04 1.90 1.90 2nzzA8 ARG 1 HB3 -0.02 -0.05 0.02 -0.04 1.80 1.70 2nzzA8 ARG 1 HG2 -0.03 -0.06 0.06 -0.04 1.67 1.60 2nzzA8 ARG 1 HG3 -0.01 0.03 0.04 -0.04 1.67 1.69 2nzzA8 ARG 1 HD2 -0.01 0.03 0.01 -0.04 3.22 3.21 2nzzA8 ARG 1 HD3 -0.01 0.02 0.01 -0.04 3.22 3.19 2nzzA8 GLN 2 H -0.06 0.06 0.10 -0.55 8.47 8.03 2nzzA8 GLN 2 HA -0.09 -0.06 0.37 -0.75 4.36 3.82 2nzzA8 GLN 2 HB2 0.00 0.31 0.05 -0.04 2.15 2.47 2nzzA8 GLN 2 HB3 -0.00 -0.02 0.20 -0.04 2.02 2.16 2nzzA8 GLN 2 HG2 -0.02 -0.03 0.03 -0.04 2.40 2.33 2nzzA8 GLN 2 HG3 -0.02 -0.04 -0.19 -0.04 2.39 2.10 2nzzA8 GLN 2 HE21 -0.01 -0.02 -0.01 -0.04 6.97 6.89 2nzzA8 GLN 2 HE22 0.00 0.01 -0.01 -0.04 7.69 7.65 2nzzA8 ILE 3 H -0.21 0.03 -0.03 -0.55 8.25 7.49 2nzzA8 ILE 3 HA -0.23 0.31 0.61 -0.75 4.18 4.11 2nzzA8 ILE 3 HB -0.39 -0.14 0.00 -0.04 1.89 1.32 2nzzA8 ILE 3 HG12 -0.04 0.09 -0.06 -0.04 1.49 1.44 2nzzA8 ILE 3 HG13 -0.08 0.09 -0.37 -0.04 1.21 0.82 2nzzA8 ILE 3 HG23 0.12 0.03 0.04 -0.04 0.93 1.07 2nzzA8 ILE 3 HD13 -0.12 -0.05 0.01 -0.04 0.88 0.68 2nzzA8 LYS 4 H -0.41 0.01 -0.26 -0.55 8.42 7.20 2nzzA8 LYS 4 HA -0.39 0.04 0.19 -0.75 4.32 3.40 2nzzA8 LYS 4 HB2 -0.73 0.12 -0.48 -0.04 1.87 0.74 2nzzA8 LYS 4 HB3 -0.77 0.01 0.11 -0.04 1.79 1.10 2nzzA8 LYS 4 HG2 -0.01 0.01 -0.01 -0.04 1.46 1.41 2nzzA8 LYS 4 HG3 -0.11 -0.05 -0.05 -0.04 1.46 1.21 2nzzA8 LYS 4 HD2 0.42 0.05 -0.12 -0.04 1.69 2.00 2nzzA8 LYS 4 HD3 0.30 -0.00 -0.04 -0.04 1.68 1.90 2nzzA8 LYS 4 HE2 0.04 -0.04 -0.03 -0.04 2.99 2.92 2nzzA8 LYS 4 HE3 0.11 0.08 -0.04 -0.04 2.99 3.10 2nzzA8 ILE 5 H -0.58 -0.09 -0.60 -0.55 8.25 6.44 2nzzA8 ILE 5 HA -0.26 -0.00 0.13 -0.75 4.18 3.29 2nzzA8 ILE 5 HB -0.16 0.00 -0.18 -0.04 1.89 1.51 2nzzA8 ILE 5 HG12 -0.09 0.05 -0.04 -0.04 1.49 1.37 2nzzA8 ILE 5 HG13 -0.19 -0.13 -0.02 -0.04 1.21 0.84 2nzzA8 ILE 5 HG23 -0.03 0.04 -0.23 -0.04 0.93 0.67 2nzzA8 ILE 5 HD13 -0.06 0.02 -0.03 -0.04 0.88 0.77 2nzzA8 TRP 6 H -0.37 0.17 -0.28 -0.55 7.97 6.95 2nzzA8 TRP 6 HA 0.05 0.17 0.54 -0.75 4.62 4.63 2nzzA8 TRP 6 HB2 0.09 -0.05 0.04 -0.04 3.23 3.27 2nzzA8 TRP 6 HB3 0.06 -0.00 0.09 -0.04 3.23 3.34 2nzzA8 TRP 6 HD1 0.03 -0.02 0.04 -0.04 7.22 7.22 2nzzA8 TRP 6 HE1 0.02 -0.05 -0.04 -0.04 10.20 10.09 2nzzA8 TRP 6 HE3 0.05 -0.15 0.04 -0.04 7.59 7.48 2nzzA8 TRP 6 HZ2 0.01 -0.04 -0.11 -0.04 7.44 7.27 2nzzA8 TRP 6 HZ3 0.01 -0.09 0.05 -0.04 7.13 7.06 2nzzA8 TRP 6 HH2 0.01 -0.03 0.05 -0.04 7.19 7.17 2nzzA8 PHE 7 H 0.42 0.07 -0.19 -0.55 8.34 8.08 2nzzA8 PHE 7 HA 0.11 0.16 0.55 -0.75 4.62 4.69 2nzzA8 PHE 7 HB2 0.17 -0.01 0.07 -0.04 3.15 3.34 2nzzA8 PHE 7 HB3 0.09 0.00 0.09 -0.04 3.06 3.20 2nzzA8 PHE 7 HD2 0.06 -0.00 0.04 -0.04 7.28 7.34 2nzzA8 PHE 7 HE2 0.03 0.00 0.01 -0.04 7.38 7.38 2nzzA8 PHE 7 HZ 0.02 0.00 0.00 -0.04 7.32 7.31 2nzzA8 GLN 8 H 0.06 0.36 -0.84 -0.55 8.47 7.50 2nzzA8 GLN 8 HA -0.08 -0.00 0.23 -0.75 4.36 3.75 2nzzA8 GLN 8 HB2 0.03 -0.06 -0.54 -0.04 2.15 1.54 2nzzA8 GLN 8 HB3 -0.02 -0.05 0.15 -0.04 2.02 2.06 2nzzA8 GLN 8 HG2 -0.06 -0.10 0.12 -0.04 2.40 2.32 2nzzA8 GLN 8 HG3 -0.05 0.25 0.28 -0.04 2.39 2.83 2nzzA8 GLN 8 HE21 -0.03 -0.04 0.04 -0.04 6.97 6.90 2nzzA8 GLN 8 HE22 -0.01 -0.01 0.02 -0.04 7.69 7.65 2nzzA8 ASN 9 H 0.02 0.26 0.05 -0.55 8.53 8.31 2nzzA8 ASN 9 HA 0.01 0.11 1.04 -0.75 4.76 5.17 2nzzA8 ASN 9 HB2 0.04 0.16 0.24 -0.04 2.88 3.29 2nzzA8 ASN 9 HB3 0.05 -0.04 0.20 -0.04 2.79 2.96 2nzzA8 ASN 9 HD21 -0.03 -0.07 -0.07 -0.04 7.03 6.81 2nzzA8 ASN 9 HD22 0.02 -0.02 -0.02 -0.04 7.74 7.67 2nzzA8 ARG 10 H 0.04 -0.06 0.06 -0.55 8.46 7.95 2nzzA8 ARG 10 HA 0.08 0.20 0.45 -0.75 4.34 4.32 2nzzA8 ARG 10 HB2 0.07 0.01 -0.02 -0.04 1.90 1.93 2nzzA8 ARG 10 HB3 0.04 0.22 0.00 -0.04 1.80 2.02 2nzzA8 ARG 10 HG2 -0.00 -0.11 -0.06 -0.04 1.67 1.45 2nzzA8 ARG 10 HG3 -0.02 0.07 -0.12 -0.04 1.67 1.56 2nzzA8 ARG 10 HD2 -0.01 -0.18 -0.48 -0.04 3.22 2.51 2nzzA8 ARG 10 HD3 -0.08 0.09 -0.18 -0.04 3.22 3.01 2nzzA8 ARG 11 H 0.04 0.15 0.08 -0.55 8.46 8.17 2nzzA8 ARG 11 HA 0.21 0.11 0.40 -0.75 4.34 4.30 2nzzA8 ARG 11 HB2 -0.08 0.03 0.10 -0.04 1.90 1.90 2nzzA8 ARG 11 HB3 0.01 0.07 -0.01 -0.04 1.80 1.83 2nzzA8 ARG 11 HG2 -0.22 0.05 0.04 -0.04 1.67 1.49 2nzzA8 ARG 11 HG3 -0.50 -0.03 0.18 -0.04 1.67 1.28 2nzzA8 ARG 11 HD2 -0.84 -0.00 0.04 -0.04 3.22 2.38 2nzzA8 ARG 11 HD3 -0.29 -0.01 0.02 -0.04 3.22 2.90 2nzzA8 MET 12 H 0.14 -0.06 -0.63 -0.55 8.47 7.37 2nzzA8 MET 12 HA 0.17 0.12 0.39 -0.75 4.52 4.45 2nzzA8 MET 12 HB2 0.08 -0.10 -0.02 -0.04 2.15 2.07 2nzzA8 MET 12 HB3 0.08 0.07 -0.09 -0.04 2.03 2.04 2nzzA8 MET 12 HG2 0.07 0.03 0.07 -0.04 2.63 2.76 2nzzA8 MET 12 HG3 0.05 -0.00 0.01 -0.04 2.56 2.57 2nzzA8 MET 12 HE3 0.03 0.00 0.03 -0.04 2.10 2.12 2nzzA8 LYS 13 H 0.32 0.27 -0.76 -0.55 8.42 7.69 2nzzA8 LYS 13 HA -0.07 0.01 0.30 -0.75 4.32 3.81 2nzzA8 LYS 13 HB2 0.09 0.09 -0.49 -0.04 1.87 1.51 2nzzA8 LYS 13 HB3 0.12 -0.04 0.09 -0.04 1.79 1.92 2nzzA8 LYS 13 HG2 0.32 -0.09 0.03 -0.04 1.46 1.68 2nzzA8 LYS 13 HG3 0.03 0.03 0.18 -0.04 1.46 1.67 2nzzA8 LYS 13 HD2 0.06 0.02 0.02 -0.04 1.69 1.75 2nzzA8 LYS 13 HD3 0.12 -0.05 0.02 -0.04 1.68 1.73 2nzzA8 LYS 13 HE2 0.10 -0.03 0.03 -0.04 2.99 3.05 2nzzA8 LYS 13 HE3 0.12 -0.05 0.05 -0.04 2.99 3.06 2nzzA8 TRP 14 H 0.14 0.23 0.06 -0.55 7.97 7.86 2nzzA8 TRP 14 HA 0.04 0.22 0.68 -0.75 4.62 4.80 2nzzA8 TRP 14 HB2 0.01 0.01 0.17 -0.04 3.23 3.39 2nzzA8 TRP 14 HB3 0.01 0.02 0.05 -0.04 3.23 3.27 2nzzA8 TRP 14 HD1 -0.00 -0.01 0.01 -0.04 7.22 7.18 2nzzA8 TRP 14 HE1 -0.01 0.01 -0.02 -0.04 10.20 10.14 2nzzA8 TRP 14 HE3 0.01 -0.13 0.10 -0.04 7.59 7.53 2nzzA8 TRP 14 HZ2 -0.01 0.00 0.00 -0.04 7.44 7.40 2nzzA8 TRP 14 HZ3 0.01 0.21 0.11 -0.04 7.13 7.42 2nzzA8 TRP 14 HH2 -0.00 0.01 0.02 -0.04 7.19 7.17 2nzzA8 LYS 15 H -0.22 0.10 -0.69 -0.55 8.42 7.05 2nzzA8 LYS 15 HA -0.19 0.23 0.96 -0.75 4.32 4.56 2nzzA8 LYS 15 HB2 -0.51 0.06 0.17 -0.04 1.87 1.55 2nzzA8 LYS 15 HB3 -0.41 -0.07 0.17 -0.04 1.79 1.44 2nzzA8 LYS 15 HG2 -1.32 -0.09 -0.44 -0.04 1.46 -0.42 2nzzA8 LYS 15 HG3 -0.96 0.06 -0.03 -0.04 1.46 0.49 2nzzA8 LYS 15 HD2 -0.37 0.05 -0.02 -0.04 1.69 1.31 2nzzA8 LYS 15 HD3 -0.30 -0.04 0.02 -0.04 1.68 1.32 2nzzA8 LYS 15 HE2 -0.24 0.17 -0.11 -0.04 2.99 2.77 2nzzA8 LYS 15 HE3 0.02 0.03 -0.02 -0.04 2.99 2.98 2nzzA8 LYS 16 H 0.05 0.34 -0.24 -0.55 8.42 8.02 2nzzA8 LYS 16 HA 0.41 0.15 0.61 -0.75 4.32 4.74 2nzzA8 LYS 16 HB2 0.11 0.05 0.04 -0.04 1.87 2.03 2nzzA8 LYS 16 HB3 0.09 0.03 0.06 -0.04 1.79 1.94 2nzzA8 LYS 16 HG2 0.14 0.01 0.01 -0.04 1.46 1.58 2nzzA8 LYS 16 HG3 0.07 0.05 0.03 -0.04 1.46 1.57 2nzzA8 LYS 16 HD2 0.03 0.03 0.04 -0.04 1.69 1.75 2nzzA8 LYS 16 HD3 0.10 -0.03 0.15 -0.04 1.68 1.85 2nzzA8 LYS 16 HE2 -0.13 -0.01 0.02 -0.04 2.99 2.83 2nzzA8 LYS 16 HE3 -0.09 0.03 0.01 -0.04 2.99 2.90 2nzzA8 ARG 17 H -0.04 -0.04 -0.50 -0.55 8.46 7.32 2nzzA8 ARG 17 HA 0.03 0.30 0.91 -0.75 4.34 4.83 2nzzA8 ARG 17 HB2 -0.03 0.01 -0.02 -0.04 1.90 1.82 2nzzA8 ARG 17 HB3 -0.00 0.05 0.06 -0.04 1.80 1.87 2nzzA8 ARG 17 HG2 0.03 -0.16 -0.26 -0.04 1.67 1.24 2nzzA8 ARG 17 HG3 0.02 0.06 -0.02 -0.04 1.67 1.69 2nzzA8 ARG 17 HD2 0.02 0.01 -0.00 -0.04 3.22 3.20 2nzzA8 ARG 17 HD3 0.03 0.06 -0.09 -0.04 3.22 3.17 2nzzA8 VAL 18 H -0.23 0.11 -0.14 -0.55 8.24 7.44 2nzzA8 VAL 18 HA -0.14 0.13 0.48 -0.75 4.13 3.85 2nzzA8 VAL 18 HB -0.67 0.14 0.20 -0.04 2.12 1.75 2nzzA8 VAL 18 HG13 -0.38 0.01 -0.09 -0.04 0.97 0.47 2nzzA8 VAL 18 HG23 -0.24 0.01 0.05 -0.04 0.95 0.73 2nzzA8 PHE 19 H -0.70 0.26 -0.05 -0.55 8.34 7.30 2nzzA8 PHE 19 HA -0.02 0.04 0.26 -0.75 4.62 4.14 2nzzA8 PHE 19 HB2 -0.02 0.07 -0.13 -0.04 3.15 3.03 2nzzA8 PHE 19 HB3 -0.02 0.06 0.01 -0.04 3.06 3.07 2nzzA8 PHE 19 HD2 -0.04 -0.03 0.03 -0.04 7.28 7.21 2nzzA8 PHE 19 HE2 -0.06 -0.02 -0.06 -0.04 7.38 7.19 2nzzA8 PHE 19 HZ -0.08 -0.00 0.02 -0.04 7.32 7.21 2nzzA8 ASN 20 H 0.06 0.02 -1.30 -0.55 8.53 6.76 2nzzA8 ASN 20 HA 0.05 0.09 0.33 -0.75 4.76 4.48 2nzzA8 ASN 20 HB2 0.04 -0.04 0.05 -0.04 2.88 2.88 2nzzA8 ASN 20 HB3 0.00 0.05 0.09 -0.04 2.79 2.89 2nzzA8 ASN 20 HD21 0.01 -0.01 0.04 -0.04 7.03 7.03 2nzzA8 ASN 20 HD22 0.01 -0.01 0.00 -0.04 7.74 7.70 2nzzA8 ASP 21 H -0.00 0.36 0.09 -0.55 8.40 8.30 2nzzA8 ASP 21 HA -0.08 0.19 0.56 -0.75 4.63 4.54 2nzzA8 ASP 21 HB2 0.09 0.03 0.06 -0.04 2.71 2.84 2nzzA8 ASP 21 HB3 -0.11 -0.10 0.05 -0.04 2.70 2.51 2nzzA8 ALA 22 H 0.02 0.72 -0.13 -0.55 8.40 8.46 2nzzA8 ALA 22 HA 0.05 -0.15 0.35 -0.75 4.34 3.85 2nzzA8 ALA 22 HB3 0.01 0.04 -0.18 -0.04 1.41 1.23 2nzzA8 ARG 23 H 0.05 0.30 -0.82 -0.55 8.46 7.44 2nzzA8 ARG 23 HA 0.04 0.11 0.59 -0.75 4.34 4.34 2nzzA8 ARG 23 HB2 0.02 -0.04 0.16 -0.04 1.90 2.00 2nzzA8 ARG 23 HB3 0.05 -0.01 0.06 -0.04 1.80 1.85 2nzzA8 ARG 23 HG2 0.04 0.16 0.19 -0.04 1.67 2.02 2nzzA8 ARG 23 HG3 0.01 0.02 0.01 -0.04 1.67 1.68 2nzzA8 ARG 23 HD2 0.01 -0.06 0.11 -0.04 3.22 3.24 2nzzA8 ARG 23 HD3 0.02 -0.07 0.07 -0.04 3.22 3.20 2nzzA8 ASP 24 H 0.08 0.16 -0.66 -0.55 8.40 7.43 2nzzA8 ASP 24 HA 0.03 0.25 0.91 -0.75 4.63 5.07 2nzzA8 ASP 24 HB2 0.20 0.16 0.11 -0.04 2.71 3.14 2nzzA8 ASP 24 HB3 0.16 -0.09 0.05 -0.04 2.70 2.77 2nzzA8 ILE 25 H 0.14 -0.10 0.10 -0.55 8.25 7.84 2nzzA8 ILE 25 HA 0.02 0.27 0.77 -0.75 4.18 4.49 2nzzA8 ILE 25 HB 0.01 -0.25 -0.04 -0.04 1.89 1.56 2nzzA8 ILE 25 HG12 0.10 -0.20 -0.63 -0.04 1.49 0.72 2nzzA8 ILE 25 HG13 0.06 0.09 -0.16 -0.04 1.21 1.15 2nzzA8 ILE 25 HG23 -0.01 0.02 -0.06 -0.04 0.93 0.85 2nzzA8 ILE 25 HD13 0.03 0.03 0.00 -0.04 0.88 0.89 2nzzA8 ILE 26 H -0.09 -0.10 0.07 -0.55 8.25 7.58 2nzzA8 ILE 26 HA -0.05 0.25 0.53 -0.75 4.18 4.16 2nzzA8 ILE 26 HB -0.10 -0.12 -0.06 -0.04 1.89 1.58 2nzzA8 ILE 26 HG12 -0.05 -0.02 0.03 -0.04 1.49 1.41 2nzzA8 ILE 26 HG13 -0.04 0.16 0.29 -0.04 1.21 1.58 2nzzA8 ILE 26 HG23 -0.10 -0.00 0.09 -0.04 0.93 0.88 2nzzA8 ILE 26 HD13 -0.03 -0.07 -0.27 -0.04 0.88 0.47 2nzzA8 GLN 27 H 0.03 0.21 0.06 -0.55 8.47 8.22 2nzzA8 GLN 27 HA 0.23 0.12 0.17 -0.75 4.36 4.12 2nzzA8 GLN 27 HB2 0.01 -0.01 -0.08 -0.04 2.15 2.03 2nzzA8 GLN 27 HB3 -0.07 0.07 -0.21 -0.04 2.02 1.77 2nzzA8 GLN 27 HG2 -0.06 0.04 0.16 -0.04 2.40 2.50 2nzzA8 GLN 27 HG3 0.07 0.00 0.10 -0.04 2.39 2.53 2nzzA8 GLN 27 HE21 -0.10 0.05 0.02 -0.04 6.97 6.90 2nzzA8 GLN 27 HE22 -0.16 -0.08 0.02 -0.04 7.69 7.44 2nzzA8 ARG 28 H -1.20 -0.30 -0.62 -0.55 8.46 5.79 2nzzA8 ARG 28 HA -0.37 0.11 0.45 -0.75 4.34 3.78 2nzzA8 ARG 28 HB2 -0.20 0.15 0.18 -0.04 1.90 1.99 2nzzA8 ARG 28 HB3 -0.23 0.24 -0.02 -0.04 1.80 1.75 2nzzA8 ARG 28 HG2 -0.18 -0.12 0.06 -0.04 1.67 1.38 2nzzA8 ARG 28 HG3 -0.23 -0.03 -0.32 -0.04 1.67 1.05 2nzzA8 ARG 28 HD2 -0.19 0.01 0.01 -0.04 3.22 3.01 2nzzA8 ARG 28 HD3 -0.14 0.04 0.02 -0.04 3.22 3.09 2nzzA8 MET 29 H -0.23 0.29 0.07 -0.55 8.47 8.06 2nzzA8 MET 29 HA -0.12 0.12 0.29 -0.75 4.52 4.06 2nzzA8 MET 29 HB2 -0.06 0.09 0.06 -0.04 2.15 2.21 2nzzA8 MET 29 HB3 -0.09 0.05 0.11 -0.04 2.03 2.05 2nzzA8 MET 29 HG2 -0.15 -0.07 0.04 -0.04 2.63 2.41 2nzzA8 MET 29 HG3 -0.08 -0.06 -0.20 -0.04 2.56 2.18 2nzzA8 MET 29 HE3 -0.03 0.02 -0.04 -0.04 2.10 2.01 2nzzA8 HIS 30 H -0.40 -0.39 -1.19 -0.55 8.41 5.88 2nzzA8 HIS 30 HA -0.02 0.15 0.41 -0.75 4.63 4.41 2nzzA8 HIS 30 HB2 -0.01 0.13 0.04 -0.04 3.26 3.39 2nzzA8 HIS 30 HB3 -0.02 -0.26 0.04 -0.04 3.20 2.92 2nzzA8 HIS 30 HD2 -0.02 0.12 0.12 -0.04 6.97 7.14 2nzzA8 HIS 30 HE1 -0.01 0.05 -0.16 -0.04 7.75 7.59 2nzzA8 LEU 31 H 0.21 1.05 0.01 -0.55 8.37 9.09 2nzzA8 LEU 31 HA 0.12 0.17 0.68 -0.75 4.35 4.57 2nzzA8 LEU 31 HB2 0.17 0.15 0.11 -0.04 1.64 2.03 2nzzA8 LEU 31 HB3 0.13 -0.37 0.20 -0.04 1.64 1.57 2nzzA8 LEU 31 HG 0.25 -0.02 -0.06 -0.04 1.64 1.77 2nzzA8 LEU 31 HD13 0.13 -0.01 0.01 -0.04 0.93 1.02 2nzzA8 LEU 31 HD23 0.00 0.02 -0.03 -0.04 0.89 0.84 2nzzA8 ARG 32 H 0.10 -0.16 0.19 -0.55 8.46 8.05 2nzzA8 ARG 32 HA 0.06 0.09 0.28 -0.75 4.34 4.02 2nzzA8 ARG 32 HB2 0.04 0.36 -0.09 -0.04 1.90 2.17 2nzzA8 ARG 32 HB3 0.04 -0.02 -0.12 -0.04 1.80 1.66 2nzzA8 ARG 32 HG2 0.03 -0.03 0.05 -0.04 1.67 1.68 2nzzA8 ARG 32 HG3 0.05 -0.08 0.11 -0.04 1.67 1.71 2nzzA8 ARG 32 HD2 0.02 -0.02 0.01 -0.04 3.22 3.19 2nzzA8 ARG 32 HD3 0.02 0.16 0.06 -0.04 3.22 3.42 2nzzA8 GLN 33 H 0.16 -0.00 0.18 -0.55 8.47 8.27 2nzzA8 GLN 33 HA 0.06 0.16 0.52 -0.75 4.36 4.36 2nzzA8 GLN 33 HB2 0.14 -0.02 0.12 -0.04 2.15 2.36 2nzzA8 GLN 33 HB3 0.03 0.06 0.11 -0.04 2.02 2.18 2nzzA8 GLN 33 HG2 0.03 0.05 0.05 -0.04 2.40 2.50 2nzzA8 GLN 33 HG3 0.04 0.05 0.06 -0.04 2.39 2.50 2nzzA8 GLN 33 HE21 0.04 0.03 0.02 -0.04 6.97 7.02 2nzzA8 GLN 33 HE22 0.04 0.04 0.02 -0.04 7.69 7.75 2nzzA8 TYR 34 H 0.35 -0.01 -0.54 -0.55 8.29 7.54 2nzzA8 TYR 34 HA 0.00 0.13 0.49 -0.75 4.56 4.43 2nzzA8 TYR 34 HB2 0.00 -0.05 -0.01 -0.04 3.06 2.97 2nzzA8 TYR 34 HB3 0.00 0.09 0.16 -0.04 2.98 3.19 2nzzA8 TYR 34 HD2 0.00 -0.09 -0.04 -0.04 7.15 6.98 2nzzA8 TYR 34 HE2 0.00 -0.00 -0.03 -0.04 6.85 6.78 2nzzA8 GLU 35 H 0.05 0.26 -0.85 -0.55 8.60 7.52 2nzzA8 GLU 35 HA 0.05 0.11 0.25 -0.75 4.29 3.95 2nzzA8 GLU 35 HB2 0.03 0.10 0.09 -0.04 2.09 2.26 2nzzA8 GLU 35 HB3 0.01 -0.10 0.12 -0.04 1.99 1.98 2nzzA8 GLU 35 HG2 0.02 -0.05 0.14 -0.04 2.34 2.40 2nzzA8 GLU 35 HG3 0.03 0.09 0.06 -0.04 2.34 2.48 2nzzA8 LEU 36 H 0.01 0.13 0.11 -0.55 8.37 8.07 2nzzA8 LEU 36 HA 0.01 0.08 0.33 -0.75 4.35 4.02 2nzzA8 LEU 36 HB2 0.00 0.03 0.09 -0.04 1.64 1.72 2nzzA8 LEU 36 HB3 0.01 -0.00 0.14 -0.04 1.64 1.74 2nzzA8 LEU 36 HG 0.00 0.02 -0.01 -0.04 1.64 1.61 2nzzA8 LEU 36 HD13 0.00 -0.06 0.02 -0.04 0.93 0.86 2nzzA8 LEU 36 HD23 -0.01 -0.01 -0.33 -0.04 0.89 0.50 2nzzA8 LEU 37 H -0.01 -0.09 -0.90 -0.55 8.37 6.83 2nzzA8 LEU 37 HA -0.04 -0.01 0.05 -0.75 4.35 3.60 2nzzA8 LEU 37 HB2 -0.08 -0.07 -0.00 -0.04 1.64 1.46 2nzzA8 LEU 37 HB3 -0.07 -0.02 -0.17 -0.04 1.64 1.35 2nzzA8 LEU 37 HG 0.00 0.20 -0.70 -0.04 1.64 1.10 2nzzA8 LEU 37 HD13 -0.01 -0.00 0.07 -0.04 0.93 0.94 2nzzA8 LEU 37 HD23 -0.01 -0.03 -0.06 -0.04 0.89 0.74