============================================================================= 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 23.063 -14.691 5.701 -99.200 -91.000 TRP6 6 1.020 21.307 -15.751 6.841 -99.200 -91.000 PHE 7 1.000 16.919 -8.245 1.372 -99.200 -91.000 TRP 14 1.040 32.448 2.510 0.001 -99.200 -91.000 TRP6 14 1.020 31.293 1.069 -1.449 -99.200 -91.000 PHE 19 1.000 24.204 6.555 1.703 -99.200 -91.000 HIS 30 0.900 12.660 6.141 -5.892 -99.200 -91.000 TYR 34 0.840 8.329 -2.846 -9.976 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2nzzA16 ARG 1 HA -0.04 -0.11 0.21 -0.75 4.34 3.64 2nzzA16 ARG 1 HB2 -0.03 0.02 0.05 -0.04 1.90 1.90 2nzzA16 ARG 1 HB3 -0.03 0.01 -0.11 -0.04 1.80 1.63 2nzzA16 ARG 1 HG2 -0.03 -0.04 0.05 -0.04 1.67 1.61 2nzzA16 ARG 1 HG3 -0.02 0.03 0.02 -0.04 1.67 1.65 2nzzA16 ARG 1 HD2 -0.02 0.01 -0.03 -0.04 3.22 3.14 2nzzA16 ARG 1 HD3 -0.03 -0.02 0.00 -0.04 3.22 3.13 2nzzA16 GLN 2 H -0.07 0.10 0.09 -0.55 8.47 8.04 2nzzA16 GLN 2 HA -0.12 -0.05 0.35 -0.75 4.36 3.79 2nzzA16 GLN 2 HB2 -0.06 0.25 0.06 -0.04 2.15 2.36 2nzzA16 GLN 2 HB3 -0.09 -0.06 0.18 -0.04 2.02 2.01 2nzzA16 GLN 2 HG2 -0.07 0.00 0.01 -0.04 2.40 2.31 2nzzA16 GLN 2 HG3 -0.06 -0.07 -0.09 -0.04 2.39 2.13 2nzzA16 GLN 2 HE21 -0.03 -0.04 -0.10 -0.04 6.97 6.76 2nzzA16 GLN 2 HE22 -0.02 0.02 -0.06 -0.04 7.69 7.59 2nzzA16 ILE 3 H -0.10 0.12 -0.11 -0.55 8.25 7.61 2nzzA16 ILE 3 HA -0.09 0.27 0.71 -0.75 4.18 4.32 2nzzA16 ILE 3 HB -0.07 -0.01 -0.00 -0.04 1.89 1.77 2nzzA16 ILE 3 HG12 -0.05 0.07 -0.07 -0.04 1.49 1.40 2nzzA16 ILE 3 HG13 -0.06 0.11 -0.49 -0.04 1.21 0.73 2nzzA16 ILE 3 HG23 -0.05 0.01 0.05 -0.04 0.93 0.90 2nzzA16 ILE 3 HD13 -0.06 -0.05 -0.04 -0.04 0.88 0.70 2nzzA16 LYS 4 H -0.24 0.04 -0.26 -0.55 8.42 7.40 2nzzA16 LYS 4 HA -0.34 0.26 0.86 -0.75 4.32 4.35 2nzzA16 LYS 4 HB2 -0.35 0.06 0.12 -0.04 1.87 1.67 2nzzA16 LYS 4 HB3 -0.19 0.02 -0.04 -0.04 1.79 1.53 2nzzA16 LYS 4 HG2 -0.22 0.02 -0.01 -0.04 1.46 1.21 2nzzA16 LYS 4 HG3 -0.38 -0.07 -0.13 -0.04 1.46 0.84 2nzzA16 LYS 4 HD2 -0.99 0.01 0.02 -0.04 1.69 0.70 2nzzA16 LYS 4 HD3 -0.26 0.03 -0.02 -0.04 1.68 1.38 2nzzA16 LYS 4 HE2 -0.45 -0.04 -0.21 -0.04 2.99 2.25 2nzzA16 LYS 4 HE3 -1.13 0.01 -0.17 -0.04 2.99 1.65 2nzzA16 ILE 5 H -0.30 0.25 -0.45 -0.55 8.25 7.21 2nzzA16 ILE 5 HA -0.53 0.13 0.36 -0.75 4.18 3.39 2nzzA16 ILE 5 HB -0.07 0.01 -0.06 -0.04 1.89 1.73 2nzzA16 ILE 5 HG12 -0.19 -0.18 -0.08 -0.04 1.49 1.00 2nzzA16 ILE 5 HG13 -0.08 0.15 0.09 -0.04 1.21 1.33 2nzzA16 ILE 5 HG23 0.04 -0.01 0.01 -0.04 0.93 0.92 2nzzA16 ILE 5 HD13 -0.15 0.00 0.00 -0.04 0.88 0.69 2nzzA16 TRP 6 H -0.26 0.10 -0.81 -0.55 7.97 6.45 2nzzA16 TRP 6 HA 0.02 0.08 0.26 -0.75 4.62 4.23 2nzzA16 TRP 6 HB2 0.08 0.08 0.24 -0.04 3.23 3.59 2nzzA16 TRP 6 HB3 0.05 0.01 0.04 -0.04 3.23 3.29 2nzzA16 TRP 6 HD1 0.01 -0.04 -0.01 -0.04 7.22 7.15 2nzzA16 TRP 6 HE1 0.01 -0.05 0.02 -0.04 10.20 10.14 2nzzA16 TRP 6 HE3 0.04 0.04 -0.02 -0.04 7.59 7.61 2nzzA16 TRP 6 HZ2 0.01 -0.05 0.01 -0.04 7.44 7.37 2nzzA16 TRP 6 HZ3 0.01 -0.03 0.00 -0.04 7.13 7.07 2nzzA16 TRP 6 HH2 0.01 -0.03 -0.00 -0.04 7.19 7.12 2nzzA16 PHE 7 H 0.50 0.66 0.36 -0.55 8.34 9.31 2nzzA16 PHE 7 HA 0.10 0.07 0.36 -0.75 4.62 4.40 2nzzA16 PHE 7 HB2 0.15 0.05 0.18 -0.04 3.15 3.50 2nzzA16 PHE 7 HB3 0.09 0.01 -0.03 -0.04 3.06 3.09 2nzzA16 PHE 7 HD2 0.06 -0.00 -0.01 -0.04 7.28 7.28 2nzzA16 PHE 7 HE2 0.03 -0.00 0.01 -0.04 7.38 7.38 2nzzA16 PHE 7 HZ 0.03 -0.00 0.02 -0.04 7.32 7.32 2nzzA16 GLN 8 H 0.12 -0.03 -1.20 -0.55 8.47 6.81 2nzzA16 GLN 8 HA 0.03 0.21 0.77 -0.75 4.36 4.62 2nzzA16 GLN 8 HB2 0.06 -0.03 -0.07 -0.04 2.15 2.06 2nzzA16 GLN 8 HB3 -0.02 0.07 0.06 -0.04 2.02 2.10 2nzzA16 GLN 8 HG2 0.01 0.06 0.06 -0.04 2.40 2.49 2nzzA16 GLN 8 HG3 0.01 -0.05 0.11 -0.04 2.39 2.42 2nzzA16 GLN 8 HE21 0.04 0.02 -0.00 -0.04 6.97 6.99 2nzzA16 GLN 8 HE22 0.08 0.00 -0.03 -0.04 7.69 7.71 2nzzA16 ASN 9 H 0.00 0.60 -0.46 -0.55 8.53 8.13 2nzzA16 ASN 9 HA -0.04 0.14 1.00 -0.75 4.76 5.11 2nzzA16 ASN 9 HB2 0.05 0.08 0.13 -0.04 2.88 3.09 2nzzA16 ASN 9 HB3 0.01 -0.00 0.15 -0.04 2.79 2.91 2nzzA16 ASN 9 HD21 -0.05 -0.09 -0.40 -0.04 7.03 6.45 2nzzA16 ASN 9 HD22 -0.06 0.15 0.10 -0.04 7.74 7.89 2nzzA16 ARG 10 H -0.07 -0.04 0.07 -0.55 8.46 7.87 2nzzA16 ARG 10 HA -0.09 0.18 0.50 -0.75 4.34 4.18 2nzzA16 ARG 10 HB2 -0.07 -0.06 0.01 -0.04 1.90 1.73 2nzzA16 ARG 10 HB3 -0.09 0.24 -0.03 -0.04 1.80 1.88 2nzzA16 ARG 10 HG2 -0.07 -0.14 -0.05 -0.04 1.67 1.37 2nzzA16 ARG 10 HG3 -0.10 0.04 -0.10 -0.04 1.67 1.46 2nzzA16 ARG 10 HD2 -0.06 -0.23 -0.72 -0.04 3.22 2.16 2nzzA16 ARG 10 HD3 -0.10 0.17 -0.12 -0.04 3.22 3.12 2nzzA16 ARG 11 H -0.07 0.21 0.11 -0.55 8.46 8.16 2nzzA16 ARG 11 HA -0.08 -0.04 0.54 -0.75 4.34 4.01 2nzzA16 ARG 11 HB2 -0.02 0.02 0.11 -0.04 1.90 1.96 2nzzA16 ARG 11 HB3 -0.03 0.11 0.06 -0.04 1.80 1.90 2nzzA16 ARG 11 HG2 0.03 -0.09 0.15 -0.04 1.67 1.72 2nzzA16 ARG 11 HG3 0.07 0.03 0.04 -0.04 1.67 1.76 2nzzA16 ARG 11 HD2 0.01 0.04 -0.08 -0.04 3.22 3.15 2nzzA16 ARG 11 HD3 0.00 0.03 -0.13 -0.04 3.22 3.08 2nzzA16 MET 12 H -0.13 -0.06 -0.58 -0.55 8.47 7.15 2nzzA16 MET 12 HA -0.12 0.16 0.35 -0.75 4.52 4.16 2nzzA16 MET 12 HB2 -0.13 0.07 0.10 -0.04 2.15 2.15 2nzzA16 MET 12 HB3 -0.10 -0.02 0.05 -0.04 2.03 1.93 2nzzA16 MET 12 HG2 -0.16 -0.15 -0.20 -0.04 2.63 2.09 2nzzA16 MET 12 HG3 -0.24 0.07 -0.39 -0.04 2.56 1.97 2nzzA16 MET 12 HE3 -0.06 -0.01 -0.18 -0.04 2.10 1.80 2nzzA16 LYS 13 H -0.36 -0.01 -0.75 -0.55 8.42 6.75 2nzzA16 LYS 13 HA -0.97 0.23 0.77 -0.75 4.32 3.60 2nzzA16 LYS 13 HB2 -1.13 -0.19 0.22 -0.04 1.87 0.73 2nzzA16 LYS 13 HB3 -4.34 0.04 0.06 -0.04 1.79 -2.49 2nzzA16 LYS 13 HG2 -0.77 0.02 -0.01 -0.04 1.46 0.67 2nzzA16 LYS 13 HG3 -0.62 0.05 -0.20 -0.04 1.46 0.65 2nzzA16 LYS 13 HD2 -0.29 -0.16 -0.06 -0.04 1.69 1.13 2nzzA16 LYS 13 HD3 -0.29 0.03 0.15 -0.04 1.68 1.52 2nzzA16 LYS 13 HE2 -0.11 0.01 0.02 -0.04 2.99 2.88 2nzzA16 LYS 13 HE3 -0.09 -0.01 0.02 -0.04 2.99 2.87 2nzzA16 TRP 14 H -0.02 -0.24 0.20 -0.55 7.97 7.37 2nzzA16 TRP 14 HA 0.06 0.22 0.43 -0.75 4.62 4.57 2nzzA16 TRP 14 HB2 0.06 -0.02 0.04 -0.04 3.23 3.26 2nzzA16 TRP 14 HB3 0.05 0.12 0.13 -0.04 3.23 3.49 2nzzA16 TRP 14 HD1 0.02 0.05 -0.08 -0.04 7.22 7.17 2nzzA16 TRP 14 HE1 0.00 0.03 -0.05 -0.04 10.20 10.14 2nzzA16 TRP 14 HE3 -0.06 -0.16 -0.08 -0.04 7.59 7.26 2nzzA16 TRP 14 HZ2 -0.01 0.05 -0.02 -0.04 7.44 7.42 2nzzA16 TRP 14 HZ3 -0.05 -0.02 0.01 -0.04 7.13 7.03 2nzzA16 TRP 14 HH2 -0.02 0.05 -0.00 -0.04 7.19 7.17 2nzzA16 LYS 15 H 0.13 -0.05 0.20 -0.55 8.42 8.15 2nzzA16 LYS 15 HA -0.13 0.01 0.39 -0.75 4.32 3.84 2nzzA16 LYS 15 HB2 -0.14 0.18 -0.24 -0.04 1.87 1.63 2nzzA16 LYS 15 HB3 -2.00 -0.12 0.31 -0.04 1.79 -0.07 2nzzA16 LYS 15 HG2 -0.07 -0.01 0.12 -0.04 1.46 1.47 2nzzA16 LYS 15 HG3 -0.07 0.10 0.06 -0.04 1.46 1.51 2nzzA16 LYS 15 HD2 -0.13 0.08 0.04 -0.04 1.69 1.64 2nzzA16 LYS 15 HD3 -0.31 -0.26 0.11 -0.04 1.68 1.17 2nzzA16 LYS 15 HE2 -0.08 0.05 -0.13 -0.04 2.99 2.80 2nzzA16 LYS 15 HE3 -0.08 -0.06 -0.18 -0.04 2.99 2.64 2nzzA16 LYS 16 H 0.41 0.09 -0.15 -0.55 8.42 8.22 2nzzA16 LYS 16 HA -0.06 0.24 0.68 -0.75 4.32 4.43 2nzzA16 LYS 16 HB2 -0.51 -0.06 -0.02 -0.04 1.87 1.24 2nzzA16 LYS 16 HB3 -0.36 0.03 0.18 -0.04 1.79 1.60 2nzzA16 LYS 16 HG2 -0.34 0.01 0.03 -0.04 1.46 1.12 2nzzA16 LYS 16 HG3 -0.12 0.03 0.02 -0.04 1.46 1.35 2nzzA16 LYS 16 HD2 -0.12 0.08 -0.11 -0.04 1.69 1.50 2nzzA16 LYS 16 HD3 -0.76 -0.01 -0.04 -0.04 1.68 0.82 2nzzA16 LYS 16 HE2 -0.18 -0.01 -0.02 -0.04 2.99 2.75 2nzzA16 LYS 16 HE3 -0.03 0.02 -0.02 -0.04 2.99 2.92 2nzzA16 ARG 17 H -0.23 0.06 -0.52 -0.55 8.46 7.21 2nzzA16 ARG 17 HA -0.04 0.19 0.45 -0.75 4.34 4.18 2nzzA16 ARG 17 HB2 -0.02 0.04 -0.04 -0.04 1.90 1.83 2nzzA16 ARG 17 HB3 -0.01 0.20 0.03 -0.04 1.80 1.98 2nzzA16 ARG 17 HG2 0.05 0.06 -0.27 -0.04 1.67 1.47 2nzzA16 ARG 17 HG3 -0.08 -0.32 -0.15 -0.04 1.67 1.09 2nzzA16 ARG 17 HD2 -0.06 -0.04 -0.08 -0.04 3.22 2.99 2nzzA16 ARG 17 HD3 -0.02 0.07 -0.10 -0.04 3.22 3.13 2nzzA16 VAL 18 H -0.25 0.05 0.02 -0.55 8.24 7.52 2nzzA16 VAL 18 HA -0.03 0.16 0.51 -0.75 4.13 4.01 2nzzA16 VAL 18 HB -0.40 -0.03 0.21 -0.04 2.12 1.86 2nzzA16 VAL 18 HG13 0.08 0.04 -0.11 -0.04 0.97 0.94 2nzzA16 VAL 18 HG23 -0.07 0.03 0.03 -0.04 0.95 0.89 2nzzA16 PHE 19 H -0.57 0.25 0.08 -0.55 8.34 7.55 2nzzA16 PHE 19 HA 0.01 0.06 0.27 -0.75 4.62 4.21 2nzzA16 PHE 19 HB2 0.01 0.02 -0.02 -0.04 3.15 3.12 2nzzA16 PHE 19 HB3 0.01 0.06 0.05 -0.04 3.06 3.14 2nzzA16 PHE 19 HD2 0.03 -0.05 0.06 -0.04 7.28 7.28 2nzzA16 PHE 19 HE2 0.07 0.09 0.05 -0.04 7.38 7.54 2nzzA16 PHE 19 HZ 0.06 -0.02 -0.04 -0.04 7.32 7.29 2nzzA16 ASN 20 H 0.04 -0.06 -1.23 -0.55 8.53 6.73 2nzzA16 ASN 20 HA 0.04 0.10 0.33 -0.75 4.76 4.48 2nzzA16 ASN 20 HB2 0.00 -0.12 -0.03 -0.04 2.88 2.69 2nzzA16 ASN 20 HB3 0.01 0.07 0.12 -0.04 2.79 2.96 2nzzA16 ASN 20 HD21 -0.01 0.00 0.01 -0.04 7.03 6.99 2nzzA16 ASN 20 HD22 -0.01 -0.00 -0.02 -0.04 7.74 7.67 2nzzA16 ASP 21 H 0.03 0.33 0.13 -0.55 8.40 8.34 2nzzA16 ASP 21 HA -0.08 0.14 0.44 -0.75 4.63 4.37 2nzzA16 ASP 21 HB2 0.08 0.07 0.21 -0.04 2.71 3.04 2nzzA16 ASP 21 HB3 0.23 -0.14 -0.01 -0.04 2.70 2.74 2nzzA16 ALA 22 H 0.07 0.98 0.01 -0.55 8.40 8.91 2nzzA16 ALA 22 HA 0.07 -0.11 0.24 -0.75 4.34 3.79 2nzzA16 ALA 22 HB3 0.14 0.01 -0.14 -0.04 1.41 1.39 2nzzA16 ARG 23 H 0.00 0.24 -1.18 -0.55 8.46 6.97 2nzzA16 ARG 23 HA -0.01 0.09 0.60 -0.75 4.34 4.27 2nzzA16 ARG 23 HB2 0.02 0.29 0.14 -0.04 1.90 2.32 2nzzA16 ARG 23 HB3 -0.02 0.04 0.24 -0.04 1.80 2.01 2nzzA16 ARG 23 HG2 -0.01 -0.05 0.07 -0.04 1.67 1.64 2nzzA16 ARG 23 HG3 -0.01 -0.00 0.04 -0.04 1.67 1.65 2nzzA16 ARG 23 HD2 0.00 -0.01 -0.04 -0.04 3.22 3.13 2nzzA16 ARG 23 HD3 0.00 -0.02 0.01 -0.04 3.22 3.17 2nzzA16 ASP 24 H -0.06 0.19 -0.63 -0.55 8.40 7.35 2nzzA16 ASP 24 HA -0.10 0.23 0.86 -0.75 4.63 4.85 2nzzA16 ASP 24 HB2 -0.66 0.08 0.13 -0.04 2.71 2.22 2nzzA16 ASP 24 HB3 -0.31 -0.11 0.06 -0.04 2.70 2.30 2nzzA16 ILE 25 H 0.02 -0.16 0.11 -0.55 8.25 7.68 2nzzA16 ILE 25 HA 0.04 0.27 0.77 -0.75 4.18 4.51 2nzzA16 ILE 25 HB 0.15 -0.26 0.03 -0.04 1.89 1.77 2nzzA16 ILE 25 HG12 0.09 -0.21 -0.67 -0.04 1.49 0.65 2nzzA16 ILE 25 HG13 0.11 0.08 -0.09 -0.04 1.21 1.27 2nzzA16 ILE 25 HG23 0.05 0.02 -0.03 -0.04 0.93 0.93 2nzzA16 ILE 25 HD13 0.03 0.02 0.04 -0.04 0.88 0.93 2nzzA16 ILE 26 H 0.22 -0.11 0.14 -0.55 8.25 7.95 2nzzA16 ILE 26 HA 0.09 0.32 0.72 -0.75 4.18 4.55 2nzzA16 ILE 26 HB 0.07 -0.18 0.08 -0.04 1.89 1.82 2nzzA16 ILE 26 HG12 0.08 -0.19 -0.49 -0.04 1.49 0.85 2nzzA16 ILE 26 HG13 0.05 0.04 -0.10 -0.04 1.21 1.16 2nzzA16 ILE 26 HG23 0.05 0.03 0.09 -0.04 0.93 1.07 2nzzA16 ILE 26 HD13 0.05 0.05 -0.05 -0.04 0.88 0.88 2nzzA16 GLN 27 H 0.27 0.05 0.03 -0.55 8.47 8.28 2nzzA16 GLN 27 HA 0.40 0.15 0.10 -0.75 4.36 4.25 2nzzA16 GLN 27 HB2 0.12 -0.02 -0.23 -0.04 2.15 1.98 2nzzA16 GLN 27 HB3 0.12 0.18 -0.27 -0.04 2.02 2.00 2nzzA16 GLN 27 HG2 0.10 0.05 0.16 -0.04 2.40 2.67 2nzzA16 GLN 27 HG3 0.17 -0.01 0.15 -0.04 2.39 2.66 2nzzA16 GLN 27 HE21 0.05 0.05 0.05 -0.04 6.97 7.07 2nzzA16 GLN 27 HE22 0.02 -0.11 0.05 -0.04 7.69 7.61 2nzzA16 ARG 28 H 0.17 -0.28 -0.49 -0.55 8.46 7.31 2nzzA16 ARG 28 HA -0.19 0.16 0.48 -0.75 4.34 4.03 2nzzA16 ARG 28 HB2 0.02 0.18 0.08 -0.04 1.90 2.14 2nzzA16 ARG 28 HB3 0.03 0.11 -0.11 -0.04 1.80 1.79 2nzzA16 ARG 28 HG2 0.00 -0.12 0.03 -0.04 1.67 1.55 2nzzA16 ARG 28 HG3 -0.01 -0.01 -0.31 -0.04 1.67 1.30 2nzzA16 ARG 28 HD2 0.04 0.02 -0.00 -0.04 3.22 3.24 2nzzA16 ARG 28 HD3 0.02 0.04 -0.00 -0.04 3.22 3.24 2nzzA16 MET 29 H 0.00 0.27 0.05 -0.55 8.47 8.24 2nzzA16 MET 29 HA -0.01 0.12 0.27 -0.75 4.52 4.15 2nzzA16 MET 29 HB2 0.03 0.10 0.02 -0.04 2.15 2.26 2nzzA16 MET 29 HB3 0.02 0.06 0.11 -0.04 2.03 2.17 2nzzA16 MET 29 HG2 0.05 -0.36 0.03 -0.04 2.63 2.31 2nzzA16 MET 29 HG3 0.05 0.07 -0.09 -0.04 2.56 2.55 2nzzA16 MET 29 HE3 0.02 0.02 -0.00 -0.04 2.10 2.10 2nzzA16 HIS 30 H -0.06 -0.42 -1.18 -0.55 8.41 6.20 2nzzA16 HIS 30 HA 0.03 0.15 0.42 -0.75 4.63 4.47 2nzzA16 HIS 30 HB2 0.02 0.15 0.01 -0.04 3.26 3.40 2nzzA16 HIS 30 HB3 0.03 -0.40 0.08 -0.04 3.20 2.86 2nzzA16 HIS 30 HD2 0.02 0.05 -0.39 -0.04 6.97 6.61 2nzzA16 HIS 30 HE1 0.03 0.04 -0.18 -0.04 7.75 7.60 2nzzA16 LEU 31 H -0.44 1.00 0.05 -0.55 8.37 8.44 2nzzA16 LEU 31 HA 0.03 0.13 0.55 -0.75 4.35 4.31 2nzzA16 LEU 31 HB2 -0.26 0.15 0.12 -0.04 1.64 1.61 2nzzA16 LEU 31 HB3 -0.09 -0.32 0.18 -0.04 1.64 1.37 2nzzA16 LEU 31 HG 0.08 0.06 -0.03 -0.04 1.64 1.71 2nzzA16 LEU 31 HD13 -0.15 0.00 -0.03 -0.04 0.93 0.70 2nzzA16 LEU 31 HD23 -0.04 -0.04 0.05 -0.04 0.89 0.81 2nzzA16 ARG 32 H -0.03 -0.15 0.19 -0.55 8.46 7.91 2nzzA16 ARG 32 HA 0.05 0.08 0.27 -0.75 4.34 4.00 2nzzA16 ARG 32 HB2 0.02 0.39 -0.06 -0.04 1.90 2.21 2nzzA16 ARG 32 HB3 0.02 -0.03 -0.11 -0.04 1.80 1.64 2nzzA16 ARG 32 HG2 0.02 -0.03 0.06 -0.04 1.67 1.68 2nzzA16 ARG 32 HG3 0.04 -0.09 0.11 -0.04 1.67 1.69 2nzzA16 ARG 32 HD2 0.03 -0.03 0.01 -0.04 3.22 3.19 2nzzA16 ARG 32 HD3 0.03 0.17 0.07 -0.04 3.22 3.44 2nzzA16 GLN 33 H -0.09 0.01 0.18 -0.55 8.47 8.02 2nzzA16 GLN 33 HA -0.05 0.18 0.57 -0.75 4.36 4.30 2nzzA16 GLN 33 HB2 -0.22 -0.02 0.13 -0.04 2.15 2.00 2nzzA16 GLN 33 HB3 -0.17 0.06 0.11 -0.04 2.02 1.98 2nzzA16 GLN 33 HG2 -0.07 0.05 0.05 -0.04 2.40 2.39 2nzzA16 GLN 33 HG3 -0.05 0.05 0.05 -0.04 2.39 2.40 2nzzA16 GLN 33 HE21 -0.00 0.03 0.02 -0.04 6.97 6.97 2nzzA16 GLN 33 HE22 -0.03 0.04 0.02 -0.04 7.69 7.68 2nzzA16 TYR 34 H 0.05 -0.00 -0.46 -0.55 8.29 7.32 2nzzA16 TYR 34 HA -0.00 0.13 0.50 -0.75 4.56 4.44 2nzzA16 TYR 34 HB2 -0.01 -0.05 -0.01 -0.04 3.06 2.95 2nzzA16 TYR 34 HB3 -0.01 0.09 0.16 -0.04 2.98 3.18 2nzzA16 TYR 34 HD2 -0.01 0.03 -0.04 -0.04 7.15 7.08 2nzzA16 TYR 34 HE2 -0.01 0.01 -0.03 -0.04 6.85 6.77 2nzzA16 GLU 35 H 0.03 0.24 -0.89 -0.55 8.60 7.43 2nzzA16 GLU 35 HA 0.05 0.12 0.24 -0.75 4.29 3.94 2nzzA16 GLU 35 HB2 0.02 0.11 0.08 -0.04 2.09 2.25 2nzzA16 GLU 35 HB3 0.02 -0.10 0.10 -0.04 1.99 1.96 2nzzA16 GLU 35 HG2 0.02 -0.02 0.14 -0.04 2.34 2.44 2nzzA16 GLU 35 HG3 0.02 0.10 0.06 -0.04 2.34 2.48 2nzzA16 LEU 36 H 0.02 0.13 0.11 -0.55 8.37 8.08 2nzzA16 LEU 36 HA 0.02 0.08 0.33 -0.75 4.35 4.03 2nzzA16 LEU 36 HB2 0.01 0.04 0.11 -0.04 1.64 1.75 2nzzA16 LEU 36 HB3 0.02 -0.02 0.15 -0.04 1.64 1.74 2nzzA16 LEU 36 HG 0.01 0.01 -0.03 -0.04 1.64 1.59 2nzzA16 LEU 36 HD13 0.01 -0.05 -0.06 -0.04 0.93 0.79 2nzzA16 LEU 36 HD23 0.01 0.01 -0.35 -0.04 0.89 0.53 2nzzA16 LEU 37 H 0.03 -0.09 -0.90 -0.55 8.37 6.86 2nzzA16 LEU 37 HA 0.02 0.01 0.06 -0.75 4.35 3.69 2nzzA16 LEU 37 HB2 0.03 -0.01 -0.09 -0.04 1.64 1.53 2nzzA16 LEU 37 HB3 0.05 0.02 -0.01 -0.04 1.64 1.66 2nzzA16 LEU 37 HG 0.01 -0.05 -0.02 -0.04 1.64 1.54 2nzzA16 LEU 37 HD13 -0.01 0.01 0.03 -0.04 0.93 0.91 2nzzA16 LEU 37 HD23 0.01 0.00 0.00 -0.04 0.89 0.87