============================================================================= 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 19.109 -9.559 6.733 -99.200 -91.000 TRP6 6 1.020 16.771 -9.787 6.709 -99.200 -91.000 PHE 7 1.000 21.572 -11.699 -2.204 -99.200 -91.000 TRP 14 1.040 29.341 -2.432 -4.692 -99.200 -91.000 TRP6 14 1.020 28.826 -4.567 -3.859 -99.200 -91.000 PHE 19 1.000 24.995 6.897 1.845 -99.200 -91.000 HIS 30 0.900 12.377 6.386 -5.885 -99.200 -91.000 TYR 34 0.840 4.845 -3.255 -9.886 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2nzzA11 ARG 1 HA -0.00 -0.11 0.19 -0.75 4.34 3.67 2nzzA11 ARG 1 HB2 -0.01 0.02 0.07 -0.04 1.90 1.94 2nzzA11 ARG 1 HB3 -0.02 0.02 0.16 -0.04 1.80 1.92 2nzzA11 ARG 1 HG2 -0.02 0.01 -0.00 -0.04 1.67 1.62 2nzzA11 ARG 1 HG3 -0.02 -0.07 -0.07 -0.04 1.67 1.47 2nzzA11 ARG 1 HD2 -0.02 0.02 0.02 -0.04 3.22 3.20 2nzzA11 ARG 1 HD3 -0.02 0.02 0.02 -0.04 3.22 3.20 2nzzA11 GLN 2 H 0.00 0.07 0.05 -0.55 8.47 8.04 2nzzA11 GLN 2 HA -0.06 0.04 0.37 -0.75 4.36 3.95 2nzzA11 GLN 2 HB2 -0.13 -0.08 0.20 -0.04 2.15 2.10 2nzzA11 GLN 2 HB3 -0.06 0.30 0.13 -0.04 2.02 2.35 2nzzA11 GLN 2 HG2 0.01 0.07 -0.31 -0.04 2.40 2.12 2nzzA11 GLN 2 HG3 0.02 -0.05 -0.00 -0.04 2.39 2.32 2nzzA11 GLN 2 HE21 0.08 -0.02 -0.02 -0.04 6.97 6.96 2nzzA11 GLN 2 HE22 0.04 -0.00 -0.01 -0.04 7.69 7.67 2nzzA11 ILE 3 H 0.00 0.19 0.14 -0.55 8.25 8.03 2nzzA11 ILE 3 HA 0.14 0.22 0.83 -0.75 4.18 4.62 2nzzA11 ILE 3 HB 0.04 0.06 0.05 -0.04 1.89 2.00 2nzzA11 ILE 3 HG12 0.03 0.09 0.02 -0.04 1.49 1.60 2nzzA11 ILE 3 HG13 0.04 -0.17 -0.03 -0.04 1.21 1.01 2nzzA11 ILE 3 HG23 0.09 0.02 0.09 -0.04 0.93 1.09 2nzzA11 ILE 3 HD13 0.01 0.02 0.04 -0.04 0.88 0.91 2nzzA11 LYS 4 H -0.04 0.04 -0.24 -0.55 8.42 7.62 2nzzA11 LYS 4 HA 0.02 0.27 0.71 -0.75 4.32 4.56 2nzzA11 LYS 4 HB2 -0.03 0.07 0.10 -0.04 1.87 1.98 2nzzA11 LYS 4 HB3 -0.02 -0.05 -0.03 -0.04 1.79 1.65 2nzzA11 LYS 4 HG2 -0.09 -0.02 -0.27 -0.04 1.46 1.04 2nzzA11 LYS 4 HG3 -0.07 0.09 -0.04 -0.04 1.46 1.39 2nzzA11 LYS 4 HD2 -0.04 -0.00 -0.03 -0.04 1.69 1.58 2nzzA11 LYS 4 HD3 -0.05 -0.10 -0.07 -0.04 1.68 1.42 2nzzA11 LYS 4 HE2 -0.05 0.03 -0.05 -0.04 2.99 2.88 2nzzA11 LYS 4 HE3 -0.07 0.02 -0.03 -0.04 2.99 2.87 2nzzA11 ILE 5 H -0.17 0.10 -0.53 -0.55 8.25 7.10 2nzzA11 ILE 5 HA -0.37 0.09 0.29 -0.75 4.18 3.44 2nzzA11 ILE 5 HB -1.66 -0.03 0.15 -0.04 1.89 0.30 2nzzA11 ILE 5 HG12 -0.44 -0.01 0.01 -0.04 1.49 1.01 2nzzA11 ILE 5 HG13 -0.36 -0.05 -0.05 -0.04 1.21 0.71 2nzzA11 ILE 5 HG23 -1.73 0.00 -0.06 -0.04 0.93 -0.90 2nzzA11 ILE 5 HD13 -0.56 0.02 0.09 -0.04 0.88 0.40 2nzzA11 TRP 6 H -0.30 0.15 0.03 -0.55 7.97 7.30 2nzzA11 TRP 6 HA 0.04 -0.02 0.54 -0.75 4.62 4.43 2nzzA11 TRP 6 HB2 0.10 0.08 0.01 -0.04 3.23 3.38 2nzzA11 TRP 6 HB3 0.07 -0.01 0.11 -0.04 3.23 3.36 2nzzA11 TRP 6 HD1 0.03 0.00 0.02 -0.04 7.22 7.23 2nzzA11 TRP 6 HE1 0.02 0.04 0.01 -0.04 10.20 10.22 2nzzA11 TRP 6 HE3 0.03 0.01 0.05 -0.04 7.59 7.65 2nzzA11 TRP 6 HZ2 0.01 0.03 0.02 -0.04 7.44 7.46 2nzzA11 TRP 6 HZ3 0.00 0.05 0.08 -0.04 7.13 7.22 2nzzA11 TRP 6 HH2 0.00 0.05 0.04 -0.04 7.19 7.24 2nzzA11 PHE 7 H 0.21 0.06 0.21 -0.55 8.34 8.27 2nzzA11 PHE 7 HA 0.07 -0.04 0.39 -0.75 4.62 4.29 2nzzA11 PHE 7 HB2 0.15 -0.05 -0.64 -0.04 3.15 2.57 2nzzA11 PHE 7 HB3 0.08 0.17 0.15 -0.04 3.06 3.42 2nzzA11 PHE 7 HD2 0.05 0.01 0.03 -0.04 7.28 7.32 2nzzA11 PHE 7 HE2 0.03 0.01 0.01 -0.04 7.38 7.39 2nzzA11 PHE 7 HZ 0.04 0.01 0.01 -0.04 7.32 7.33 2nzzA11 GLN 8 H 0.09 0.15 -0.77 -0.55 8.47 7.39 2nzzA11 GLN 8 HA -0.03 0.21 0.74 -0.75 4.36 4.53 2nzzA11 GLN 8 HB2 0.05 -0.05 -0.22 -0.04 2.15 1.89 2nzzA11 GLN 8 HB3 -0.03 0.03 0.22 -0.04 2.02 2.20 2nzzA11 GLN 8 HG2 -0.01 -0.03 0.11 -0.04 2.40 2.43 2nzzA11 GLN 8 HG3 0.10 0.10 -0.13 -0.04 2.39 2.41 2nzzA11 GLN 8 HE21 0.06 0.07 -0.06 -0.04 6.97 7.00 2nzzA11 GLN 8 HE22 0.02 -0.06 -0.06 -0.04 7.69 7.55 2nzzA11 ASN 9 H -0.03 -0.29 0.17 -0.55 8.53 7.84 2nzzA11 ASN 9 HA -0.12 0.27 0.88 -0.75 4.76 5.04 2nzzA11 ASN 9 HB2 -0.09 0.07 0.18 -0.04 2.88 3.00 2nzzA11 ASN 9 HB3 -0.06 -0.10 0.07 -0.04 2.79 2.67 2nzzA11 ASN 9 HD21 -0.19 0.30 0.05 -0.04 7.03 7.16 2nzzA11 ASN 9 HD22 -0.20 -0.04 0.00 -0.04 7.74 7.46 2nzzA11 ARG 10 H -0.04 -0.04 0.17 -0.55 8.46 8.00 2nzzA11 ARG 10 HA -0.08 0.20 0.93 -0.75 4.34 4.64 2nzzA11 ARG 10 HB2 0.10 0.02 0.07 -0.04 1.90 2.04 2nzzA11 ARG 10 HB3 0.02 0.10 0.02 -0.04 1.80 1.90 2nzzA11 ARG 10 HG2 0.04 0.10 -0.01 -0.04 1.67 1.75 2nzzA11 ARG 10 HG3 -0.00 -0.04 -0.02 -0.04 1.67 1.56 2nzzA11 ARG 10 HD2 0.03 0.05 -0.19 -0.04 3.22 3.07 2nzzA11 ARG 10 HD3 0.06 0.09 -0.03 -0.04 3.22 3.30 2nzzA11 ARG 11 H -0.12 -0.05 -0.05 -0.55 8.46 7.69 2nzzA11 ARG 11 HA -0.16 0.14 0.73 -0.75 4.34 4.30 2nzzA11 ARG 11 HB2 -0.16 -0.07 0.09 -0.04 1.90 1.72 2nzzA11 ARG 11 HB3 -0.18 0.10 -0.10 -0.04 1.80 1.58 2nzzA11 ARG 11 HG2 -0.47 0.13 0.01 -0.04 1.67 1.30 2nzzA11 ARG 11 HG3 -0.23 0.04 -0.19 -0.04 1.67 1.25 2nzzA11 ARG 11 HD2 -0.28 -0.05 0.04 -0.04 3.22 2.90 2nzzA11 ARG 11 HD3 -0.25 0.06 0.02 -0.04 3.22 3.01 2nzzA11 MET 12 H -2.49 0.19 0.18 -0.55 8.47 5.80 2nzzA11 MET 12 HA -1.26 0.05 0.31 -0.75 4.52 2.87 2nzzA11 MET 12 HB2 -0.29 -0.02 -0.39 -0.04 2.15 1.41 2nzzA11 MET 12 HB3 -0.33 0.17 0.26 -0.04 2.03 2.08 2nzzA11 MET 12 HG2 -0.24 -0.03 0.15 -0.04 2.63 2.47 2nzzA11 MET 12 HG3 -0.10 -0.01 0.04 -0.04 2.56 2.45 2nzzA11 MET 12 HE3 -0.03 -0.01 0.02 -0.04 2.10 2.04 2nzzA11 LYS 13 H -0.96 -0.03 -0.72 -0.55 8.42 6.16 2nzzA11 LYS 13 HA -0.41 0.27 0.84 -0.75 4.32 4.26 2nzzA11 LYS 13 HB2 -0.27 0.04 -0.29 -0.04 1.87 1.30 2nzzA11 LYS 13 HB3 -0.21 -0.25 0.04 -0.04 1.79 1.33 2nzzA11 LYS 13 HG2 -0.19 -0.03 -0.05 -0.04 1.46 1.15 2nzzA11 LYS 13 HG3 -0.23 0.09 -0.16 -0.04 1.46 1.11 2nzzA11 LYS 13 HD2 -0.29 -0.01 -0.58 -0.04 1.69 0.77 2nzzA11 LYS 13 HD3 -0.17 0.21 -0.25 -0.04 1.68 1.43 2nzzA11 LYS 13 HE2 -0.24 0.02 -0.29 -0.04 2.99 2.44 2nzzA11 LYS 13 HE3 -0.15 0.10 -0.04 -0.04 2.99 2.86 2nzzA11 TRP 14 H -0.52 0.15 0.04 -0.55 7.97 7.10 2nzzA11 TRP 14 HA -0.01 0.08 0.36 -0.75 4.62 4.30 2nzzA11 TRP 14 HB2 0.01 0.11 -0.10 -0.04 3.23 3.22 2nzzA11 TRP 14 HB3 0.01 0.04 0.13 -0.04 3.23 3.36 2nzzA11 TRP 14 HD1 0.01 0.06 -0.19 -0.04 7.22 7.05 2nzzA11 TRP 14 HE1 -0.00 0.06 -0.08 -0.04 10.20 10.13 2nzzA11 TRP 14 HE3 -0.02 0.14 0.20 -0.04 7.59 7.87 2nzzA11 TRP 14 HZ2 -0.02 0.09 0.03 -0.04 7.44 7.50 2nzzA11 TRP 14 HZ3 -0.05 0.06 0.14 -0.04 7.13 7.23 2nzzA11 TRP 14 HH2 -0.06 0.09 0.07 -0.04 7.19 7.25 2nzzA11 LYS 15 H -0.01 -0.13 -0.80 -0.55 8.42 6.92 2nzzA11 LYS 15 HA -0.07 -0.15 0.35 -0.75 4.32 3.69 2nzzA11 LYS 15 HB2 0.14 0.03 0.06 -0.04 1.87 2.06 2nzzA11 LYS 15 HB3 0.03 -0.02 0.03 -0.04 1.79 1.79 2nzzA11 LYS 15 HG2 0.15 -0.20 -0.70 -0.04 1.46 0.67 2nzzA11 LYS 15 HG3 0.15 0.27 0.10 -0.04 1.46 1.94 2nzzA11 LYS 15 HD2 0.11 0.01 -0.00 -0.04 1.69 1.77 2nzzA11 LYS 15 HD3 0.08 -0.05 -0.04 -0.04 1.68 1.63 2nzzA11 LYS 15 HE2 0.10 -0.02 -0.04 -0.04 2.99 2.99 2nzzA11 LYS 15 HE3 0.09 0.04 0.01 -0.04 2.99 3.09 2nzzA11 LYS 16 H 0.05 -0.32 0.16 -0.55 8.42 7.75 2nzzA11 LYS 16 HA 0.39 0.05 0.37 -0.75 4.32 4.38 2nzzA11 LYS 16 HB2 0.18 0.27 -0.52 -0.04 1.87 1.76 2nzzA11 LYS 16 HB3 0.14 -0.05 -0.09 -0.04 1.79 1.75 2nzzA11 LYS 16 HG2 0.10 -0.06 0.07 -0.04 1.46 1.53 2nzzA11 LYS 16 HG3 0.12 -0.10 0.19 -0.04 1.46 1.63 2nzzA11 LYS 16 HD2 0.14 -0.02 0.24 -0.04 1.69 2.02 2nzzA11 LYS 16 HD3 0.15 0.18 0.21 -0.04 1.68 2.18 2nzzA11 LYS 16 HE2 0.05 -0.06 0.06 -0.04 2.99 3.00 2nzzA11 LYS 16 HE3 0.06 -0.03 0.07 -0.04 2.99 3.06 2nzzA11 ARG 17 H 0.03 0.18 0.22 -0.55 8.46 8.34 2nzzA11 ARG 17 HA 0.09 0.31 0.93 -0.75 4.34 4.92 2nzzA11 ARG 17 HB2 -0.01 0.02 0.08 -0.04 1.90 1.95 2nzzA11 ARG 17 HB3 0.02 0.08 0.03 -0.04 1.80 1.89 2nzzA11 ARG 17 HG2 -0.10 0.17 0.16 -0.04 1.67 1.87 2nzzA11 ARG 17 HG3 -0.11 -0.10 0.02 -0.04 1.67 1.44 2nzzA11 ARG 17 HD2 -0.16 0.02 0.01 -0.04 3.22 3.05 2nzzA11 ARG 17 HD3 -0.07 -0.03 0.00 -0.04 3.22 3.09 2nzzA11 VAL 18 H -0.14 -0.08 0.17 -0.55 8.24 7.64 2nzzA11 VAL 18 HA -0.14 0.13 0.42 -0.75 4.13 3.79 2nzzA11 VAL 18 HB -0.26 0.05 0.17 -0.04 2.12 2.04 2nzzA11 VAL 18 HG13 -0.89 -0.02 0.05 -0.04 0.97 0.07 2nzzA11 VAL 18 HG23 -0.26 0.05 -0.01 -0.04 0.95 0.70 2nzzA11 PHE 19 H -0.52 0.07 -0.29 -0.55 8.34 7.05 2nzzA11 PHE 19 HA -0.01 0.05 0.23 -0.75 4.62 4.13 2nzzA11 PHE 19 HB2 -0.00 0.11 -0.16 -0.04 3.15 3.05 2nzzA11 PHE 19 HB3 -0.01 0.06 -0.01 -0.04 3.06 3.06 2nzzA11 PHE 19 HD2 -0.00 0.07 -0.14 -0.04 7.28 7.17 2nzzA11 PHE 19 HE2 0.01 0.04 -0.15 -0.04 7.38 7.24 2nzzA11 PHE 19 HZ 0.01 0.04 -0.06 -0.04 7.32 7.27 2nzzA11 ASN 20 H 0.08 0.41 -0.91 -0.55 8.53 7.57 2nzzA11 ASN 20 HA 0.05 0.10 0.46 -0.75 4.76 4.62 2nzzA11 ASN 20 HB2 0.06 -0.05 0.18 -0.04 2.88 3.03 2nzzA11 ASN 20 HB3 0.02 -0.05 0.13 -0.04 2.79 2.85 2nzzA11 ASN 20 HD21 0.03 -0.03 0.03 -0.04 7.03 7.02 2nzzA11 ASN 20 HD22 0.02 -0.01 -0.00 -0.04 7.74 7.70 2nzzA11 ASP 21 H 0.00 0.29 0.12 -0.55 8.40 8.26 2nzzA11 ASP 21 HA 0.07 0.02 0.29 -0.75 4.63 4.26 2nzzA11 ASP 21 HB2 -0.01 0.02 0.23 -0.04 2.71 2.90 2nzzA11 ASP 21 HB3 0.05 0.03 0.01 -0.04 2.70 2.76 2nzzA11 ALA 22 H -0.00 0.47 -0.06 -0.55 8.40 8.26 2nzzA11 ALA 22 HA 0.04 -0.12 0.38 -0.75 4.34 3.89 2nzzA11 ALA 22 HB3 -0.00 0.03 -0.01 -0.04 1.41 1.38 2nzzA11 ARG 23 H 0.02 0.19 -1.30 -0.55 8.46 6.81 2nzzA11 ARG 23 HA -0.00 0.05 0.64 -0.75 4.34 4.27 2nzzA11 ARG 23 HB2 0.03 0.07 0.41 -0.04 1.90 2.37 2nzzA11 ARG 23 HB3 -0.00 -0.12 0.29 -0.04 1.80 1.93 2nzzA11 ARG 23 HG2 0.06 -0.05 -0.01 -0.04 1.67 1.63 2nzzA11 ARG 23 HG3 0.05 -0.12 0.03 -0.04 1.67 1.60 2nzzA11 ARG 23 HD2 0.00 -0.01 0.05 -0.04 3.22 3.22 2nzzA11 ARG 23 HD3 0.02 -0.00 -0.01 -0.04 3.22 3.18 2nzzA11 ASP 24 H -0.07 0.05 -0.65 -0.55 8.40 7.18 2nzzA11 ASP 24 HA -0.22 0.26 1.02 -0.75 4.63 4.94 2nzzA11 ASP 24 HB2 -0.52 0.06 0.22 -0.04 2.71 2.43 2nzzA11 ASP 24 HB3 -1.60 -0.14 0.07 -0.04 2.70 0.99 2nzzA11 ILE 25 H -0.04 -0.30 0.18 -0.55 8.25 7.54 2nzzA11 ILE 25 HA -0.01 0.21 0.56 -0.75 4.18 4.19 2nzzA11 ILE 25 HB 0.06 -0.13 -0.05 -0.04 1.89 1.73 2nzzA11 ILE 25 HG12 -0.00 -0.04 0.03 -0.04 1.49 1.44 2nzzA11 ILE 25 HG13 -0.03 0.21 0.35 -0.04 1.21 1.70 2nzzA11 ILE 25 HG23 0.05 0.01 -0.11 -0.04 0.93 0.83 2nzzA11 ILE 25 HD13 -0.11 -0.07 -0.23 -0.04 0.88 0.43 2nzzA11 ILE 26 H 0.32 -0.06 0.19 -0.55 8.25 8.15 2nzzA11 ILE 26 HA 0.06 0.37 0.87 -0.75 4.18 4.73 2nzzA11 ILE 26 HB 0.03 -0.30 0.01 -0.04 1.89 1.60 2nzzA11 ILE 26 HG12 0.12 -0.16 -0.27 -0.04 1.49 1.14 2nzzA11 ILE 26 HG13 0.05 0.14 -0.36 -0.04 1.21 0.99 2nzzA11 ILE 26 HG23 0.01 0.06 0.08 -0.04 0.93 1.04 2nzzA11 ILE 26 HD13 0.03 0.13 -0.23 -0.04 0.88 0.77 2nzzA11 GLN 27 H 0.26 -0.07 0.09 -0.55 8.47 8.21 2nzzA11 GLN 27 HA 0.17 0.26 0.04 -0.75 4.36 4.09 2nzzA11 GLN 27 HB2 0.03 0.06 -0.09 -0.04 2.15 2.11 2nzzA11 GLN 27 HB3 0.02 0.21 -0.01 -0.04 2.02 2.20 2nzzA11 GLN 27 HG2 -0.01 0.02 0.14 -0.04 2.40 2.51 2nzzA11 GLN 27 HG3 0.02 -0.08 -0.07 -0.04 2.39 2.22 2nzzA11 GLN 27 HE21 -0.01 0.05 -0.04 -0.04 6.97 6.93 2nzzA11 GLN 27 HE22 -0.03 0.01 -0.01 -0.04 7.69 7.61 2nzzA11 ARG 28 H 0.01 -0.28 -0.70 -0.55 8.46 6.94 2nzzA11 ARG 28 HA -0.41 0.09 0.32 -0.75 4.34 3.58 2nzzA11 ARG 28 HB2 -0.09 0.10 0.26 -0.04 1.90 2.13 2nzzA11 ARG 28 HB3 -0.07 0.11 -0.37 -0.04 1.80 1.43 2nzzA11 ARG 28 HG2 -0.06 -0.10 -0.02 -0.04 1.67 1.45 2nzzA11 ARG 28 HG3 -0.10 -0.06 -0.47 -0.04 1.67 1.00 2nzzA11 ARG 28 HD2 -0.05 0.01 -0.02 -0.04 3.22 3.12 2nzzA11 ARG 28 HD3 -0.04 0.03 -0.03 -0.04 3.22 3.14 2nzzA11 MET 29 H -0.07 0.36 0.01 -0.55 8.47 8.23 2nzzA11 MET 29 HA -0.05 0.08 0.26 -0.75 4.52 4.05 2nzzA11 MET 29 HB2 -0.00 0.03 -0.05 -0.04 2.15 2.08 2nzzA11 MET 29 HB3 -0.02 0.06 0.11 -0.04 2.03 2.13 2nzzA11 MET 29 HG2 -0.03 -0.03 0.11 -0.04 2.63 2.63 2nzzA11 MET 29 HG3 -0.01 0.09 0.13 -0.04 2.56 2.73 2nzzA11 MET 29 HE3 -0.02 0.00 0.02 -0.04 2.10 2.06 2nzzA11 HIS 30 H -0.20 -0.40 -1.24 -0.55 8.41 6.02 2nzzA11 HIS 30 HA 0.01 0.16 0.45 -0.75 4.63 4.49 2nzzA11 HIS 30 HB2 0.00 0.17 0.02 -0.04 3.26 3.41 2nzzA11 HIS 30 HB3 0.00 -0.41 0.09 -0.04 3.20 2.84 2nzzA11 HIS 30 HD2 0.00 0.07 -0.36 -0.04 6.97 6.63 2nzzA11 HIS 30 HE1 -0.01 0.16 -0.15 -0.04 7.75 7.71 2nzzA11 LEU 31 H -0.40 1.01 0.06 -0.55 8.37 8.49 2nzzA11 LEU 31 HA 0.07 0.04 0.32 -0.75 4.35 4.02 2nzzA11 LEU 31 HB2 -0.03 -0.10 0.18 -0.04 1.64 1.64 2nzzA11 LEU 31 HB3 -0.22 0.07 0.16 -0.04 1.64 1.60 2nzzA11 LEU 31 HG 0.03 -0.17 -0.07 -0.04 1.64 1.39 2nzzA11 LEU 31 HD13 -0.03 -0.00 -0.00 -0.04 0.93 0.85 2nzzA11 LEU 31 HD23 -0.05 -0.02 -0.28 -0.04 0.89 0.49 2nzzA11 ARG 32 H 0.02 -0.25 0.21 -0.55 8.46 7.89 2nzzA11 ARG 32 HA 0.09 0.13 0.28 -0.75 4.34 4.08 2nzzA11 ARG 32 HB2 0.05 0.38 -0.10 -0.04 1.90 2.19 2nzzA11 ARG 32 HB3 0.04 -0.06 -0.13 -0.04 1.80 1.61 2nzzA11 ARG 32 HG2 0.04 -0.05 -0.01 -0.04 1.67 1.60 2nzzA11 ARG 32 HG3 0.07 -0.04 0.06 -0.04 1.67 1.71 2nzzA11 ARG 32 HD2 0.03 -0.01 0.01 -0.04 3.22 3.21 2nzzA11 ARG 32 HD3 0.04 0.18 0.09 -0.04 3.22 3.48 2nzzA11 GLN 33 H 0.01 -0.08 0.18 -0.55 8.47 8.03 2nzzA11 GLN 33 HA -0.02 0.08 0.35 -0.75 4.36 4.01 2nzzA11 GLN 33 HB2 -0.09 0.05 0.14 -0.04 2.15 2.20 2nzzA11 GLN 33 HB3 -0.06 -0.04 0.16 -0.04 2.02 2.04 2nzzA11 GLN 33 HG2 -0.40 0.11 -0.57 -0.04 2.40 1.50 2nzzA11 GLN 33 HG3 -0.26 0.04 -0.07 -0.04 2.39 2.06 2nzzA11 GLN 33 HE21 -0.02 0.01 -0.05 -0.04 6.97 6.87 2nzzA11 GLN 33 HE22 -0.19 0.03 -0.04 -0.04 7.69 7.46 2nzzA11 TYR 34 H 0.17 -0.08 -1.01 -0.55 8.29 6.81 2nzzA11 TYR 34 HA -0.01 0.08 0.43 -0.75 4.56 4.31 2nzzA11 TYR 34 HB2 -0.01 -0.05 -0.00 -0.04 3.06 2.95 2nzzA11 TYR 34 HB3 -0.01 0.07 0.18 -0.04 2.98 3.18 2nzzA11 TYR 34 HD2 -0.02 0.01 -0.05 -0.04 7.15 7.06 2nzzA11 TYR 34 HE2 -0.02 -0.00 -0.04 -0.04 6.85 6.74 2nzzA11 GLU 35 H 0.01 0.52 -0.36 -0.55 8.60 8.22 2nzzA11 GLU 35 HA 0.05 0.14 0.35 -0.75 4.29 4.07 2nzzA11 GLU 35 HB2 0.01 0.10 0.10 -0.04 2.09 2.26 2nzzA11 GLU 35 HB3 0.01 -0.13 0.14 -0.04 1.99 1.97 2nzzA11 GLU 35 HG2 0.02 -0.06 0.14 -0.04 2.34 2.40 2nzzA11 GLU 35 HG3 0.02 0.09 0.03 -0.04 2.34 2.44 2nzzA11 LEU 36 H 0.02 0.12 0.12 -0.55 8.37 8.09 2nzzA11 LEU 36 HA 0.02 0.09 0.33 -0.75 4.35 4.04 2nzzA11 LEU 36 HB2 0.01 0.03 0.11 -0.04 1.64 1.75 2nzzA11 LEU 36 HB3 0.01 -0.01 0.15 -0.04 1.64 1.75 2nzzA11 LEU 36 HG 0.01 0.01 -0.02 -0.04 1.64 1.59 2nzzA11 LEU 36 HD13 0.01 -0.04 -0.06 -0.04 0.93 0.80 2nzzA11 LEU 36 HD23 0.01 0.00 -0.33 -0.04 0.89 0.53 2nzzA11 LEU 37 H 0.01 -0.07 -0.87 -0.55 8.37 6.90 2nzzA11 LEU 37 HA 0.01 0.01 0.07 -0.75 4.35 3.68 2nzzA11 LEU 37 HB2 -0.01 -0.02 -0.05 -0.04 1.64 1.52 2nzzA11 LEU 37 HB3 -0.01 0.02 -0.01 -0.04 1.64 1.61 2nzzA11 LEU 37 HG -0.01 -0.04 -0.01 -0.04 1.64 1.53 2nzzA11 LEU 37 HD13 -0.05 -0.00 0.02 -0.04 0.93 0.85 2nzzA11 LEU 37 HD23 -0.01 0.00 0.00 -0.04 0.89 0.84