============================================================================= 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 44.059 -1.112 -5.246 -99.200 -91.000 TRP6 6 1.020 46.254 -1.640 -4.601 -99.200 -91.000 PHE 7 1.000 42.929 -8.978 -3.893 -99.200 -91.000 TRP 14 1.040 28.634 -5.737 -0.182 -99.200 -91.000 TRP6 14 1.020 29.465 -6.444 -2.262 -99.200 -91.000 PHE 19 1.000 24.320 4.475 1.711 -99.200 -91.000 HIS 30 0.900 12.375 7.416 -5.008 -99.200 -91.000 TYR 34 0.840 2.765 1.814 -10.883 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2nzzA14 ARG 1 HA -0.04 -0.06 0.15 -0.75 4.34 3.64 2nzzA14 ARG 1 HB2 -0.03 0.02 0.07 -0.04 1.90 1.92 2nzzA14 ARG 1 HB3 -0.04 0.01 0.16 -0.04 1.80 1.89 2nzzA14 ARG 1 HG2 -0.03 0.02 0.05 -0.04 1.67 1.67 2nzzA14 ARG 1 HG3 -0.04 -0.05 0.04 -0.04 1.67 1.58 2nzzA14 ARG 1 HD2 -0.03 -0.01 0.04 -0.04 3.22 3.17 2nzzA14 ARG 1 HD3 -0.02 0.02 0.03 -0.04 3.22 3.21 2nzzA14 GLN 2 H -0.06 0.21 -0.00 -0.55 8.47 8.07 2nzzA14 GLN 2 HA -0.11 0.16 0.79 -0.75 4.36 4.45 2nzzA14 GLN 2 HB2 -0.06 0.03 0.14 -0.04 2.15 2.21 2nzzA14 GLN 2 HB3 -0.10 -0.04 0.15 -0.04 2.02 1.99 2nzzA14 GLN 2 HG2 -0.07 0.30 -0.52 -0.04 2.40 2.07 2nzzA14 GLN 2 HG3 -0.05 0.05 -0.26 -0.04 2.39 2.10 2nzzA14 GLN 2 HE21 -0.03 0.01 -0.03 -0.04 6.97 6.87 2nzzA14 GLN 2 HE22 -0.03 -0.01 -0.01 -0.04 7.69 7.60 2nzzA14 ILE 3 H -0.09 0.24 -0.04 -0.55 8.25 7.82 2nzzA14 ILE 3 HA -0.08 0.23 0.73 -0.75 4.18 4.31 2nzzA14 ILE 3 HB -0.05 0.05 0.02 -0.04 1.89 1.88 2nzzA14 ILE 3 HG12 -0.04 0.08 0.01 -0.04 1.49 1.49 2nzzA14 ILE 3 HG13 -0.05 -0.14 -0.05 -0.04 1.21 0.93 2nzzA14 ILE 3 HG23 -0.04 0.02 0.08 -0.04 0.93 0.95 2nzzA14 ILE 3 HD13 -0.05 0.02 -0.03 -0.04 0.88 0.78 2nzzA14 LYS 4 H -0.21 0.10 -0.30 -0.55 8.42 7.47 2nzzA14 LYS 4 HA -0.26 0.24 0.80 -0.75 4.32 4.34 2nzzA14 LYS 4 HB2 -0.15 0.05 0.10 -0.04 1.87 1.83 2nzzA14 LYS 4 HB3 -0.13 -0.02 -0.03 -0.04 1.79 1.57 2nzzA14 LYS 4 HG2 -0.28 -0.02 -0.11 -0.04 1.46 1.01 2nzzA14 LYS 4 HG3 -0.58 0.03 -0.15 -0.04 1.46 0.71 2nzzA14 LYS 4 HD2 -0.07 0.01 -0.00 -0.04 1.69 1.58 2nzzA14 LYS 4 HD3 -0.10 0.01 -0.02 -0.04 1.68 1.53 2nzzA14 LYS 4 HE2 -0.21 -0.00 -0.05 -0.04 2.99 2.68 2nzzA14 LYS 4 HE3 -0.07 0.00 -0.02 -0.04 2.99 2.87 2nzzA14 ILE 5 H -0.31 0.20 -0.52 -0.55 8.25 7.08 2nzzA14 ILE 5 HA -0.70 0.18 0.46 -0.75 4.18 3.36 2nzzA14 ILE 5 HB -0.10 -0.03 -0.06 -0.04 1.89 1.66 2nzzA14 ILE 5 HG12 -0.21 -0.20 -0.13 -0.04 1.49 0.90 2nzzA14 ILE 5 HG13 -0.11 0.11 0.08 -0.04 1.21 1.25 2nzzA14 ILE 5 HG23 -0.05 -0.01 0.01 -0.04 0.93 0.84 2nzzA14 ILE 5 HD13 -0.21 0.02 -0.03 -0.04 0.88 0.62 2nzzA14 TRP 6 H -0.21 0.16 -0.53 -0.55 7.97 6.83 2nzzA14 TRP 6 HA 0.05 0.10 0.28 -0.75 4.62 4.29 2nzzA14 TRP 6 HB2 0.23 0.05 0.24 -0.04 3.23 3.72 2nzzA14 TRP 6 HB3 0.13 0.01 0.02 -0.04 3.23 3.35 2nzzA14 TRP 6 HD1 0.03 -0.02 -0.05 -0.04 7.22 7.15 2nzzA14 TRP 6 HE1 0.02 -0.05 0.00 -0.04 10.20 10.13 2nzzA14 TRP 6 HE3 0.04 0.02 -0.00 -0.04 7.59 7.60 2nzzA14 TRP 6 HZ2 0.01 -0.05 0.01 -0.04 7.44 7.37 2nzzA14 TRP 6 HZ3 -0.03 -0.03 0.01 -0.04 7.13 7.04 2nzzA14 TRP 6 HH2 -0.01 -0.03 0.00 -0.04 7.19 7.11 2nzzA14 PHE 7 H 0.68 0.68 0.35 -0.55 8.34 9.50 2nzzA14 PHE 7 HA 0.13 0.07 0.35 -0.75 4.62 4.42 2nzzA14 PHE 7 HB2 0.14 0.13 0.14 -0.04 3.15 3.52 2nzzA14 PHE 7 HB3 0.09 -0.01 -0.01 -0.04 3.06 3.08 2nzzA14 PHE 7 HD2 0.15 -0.02 0.06 -0.04 7.28 7.43 2nzzA14 PHE 7 HE2 0.06 -0.00 0.01 -0.04 7.38 7.41 2nzzA14 PHE 7 HZ 0.05 -0.00 0.01 -0.04 7.32 7.33 2nzzA14 GLN 8 H 0.14 -0.03 -1.17 -0.55 8.47 6.86 2nzzA14 GLN 8 HA 0.08 0.22 0.78 -0.75 4.36 4.69 2nzzA14 GLN 8 HB2 0.03 -0.02 -0.06 -0.04 2.15 2.05 2nzzA14 GLN 8 HB3 -0.02 0.07 0.07 -0.04 2.02 2.10 2nzzA14 GLN 8 HG2 0.00 0.02 0.08 -0.04 2.40 2.46 2nzzA14 GLN 8 HG3 0.04 -0.02 0.10 -0.04 2.39 2.47 2nzzA14 GLN 8 HE21 0.08 0.05 -0.04 -0.04 6.97 7.03 2nzzA14 GLN 8 HE22 0.07 0.01 -0.05 -0.04 7.69 7.68 2nzzA14 ASN 9 H 0.06 0.62 -0.48 -0.55 8.53 8.19 2nzzA14 ASN 9 HA -0.05 0.12 0.99 -0.75 4.76 5.06 2nzzA14 ASN 9 HB2 0.07 0.12 0.16 -0.04 2.88 3.19 2nzzA14 ASN 9 HB3 -0.00 0.00 0.18 -0.04 2.79 2.93 2nzzA14 ASN 9 HD21 -0.03 -0.05 -0.42 -0.04 7.03 6.49 2nzzA14 ASN 9 HD22 -0.05 -0.04 0.12 -0.04 7.74 7.74 2nzzA14 ARG 10 H -0.13 -0.00 -0.02 -0.55 8.46 7.76 2nzzA14 ARG 10 HA -0.34 0.27 0.80 -0.75 4.34 4.32 2nzzA14 ARG 10 HB2 0.33 0.01 -0.07 -0.04 1.90 2.12 2nzzA14 ARG 10 HB3 0.29 0.05 0.03 -0.04 1.80 2.13 2nzzA14 ARG 10 HG2 0.13 0.08 -0.13 -0.04 1.67 1.72 2nzzA14 ARG 10 HG3 0.03 0.10 -0.80 -0.04 1.67 0.95 2nzzA14 ARG 10 HD2 0.09 0.23 -0.07 -0.04 3.22 3.43 2nzzA14 ARG 10 HD3 0.02 -0.16 -0.60 -0.04 3.22 2.43 2nzzA14 ARG 11 H -0.19 0.13 0.13 -0.55 8.46 7.98 2nzzA14 ARG 11 HA -0.91 0.09 0.39 -0.75 4.34 3.15 2nzzA14 ARG 11 HB2 0.02 0.03 0.14 -0.04 1.90 2.06 2nzzA14 ARG 11 HB3 -0.11 0.03 0.05 -0.04 1.80 1.74 2nzzA14 ARG 11 HG2 -0.01 0.03 -0.02 -0.04 1.67 1.63 2nzzA14 ARG 11 HG3 -0.02 0.01 0.19 -0.04 1.67 1.81 2nzzA14 ARG 11 HD2 0.22 -0.01 0.06 -0.04 3.22 3.45 2nzzA14 ARG 11 HD3 0.08 0.01 0.04 -0.04 3.22 3.31 2nzzA14 MET 12 H -0.42 -0.03 -0.75 -0.55 8.47 6.72 2nzzA14 MET 12 HA -0.20 0.22 0.50 -0.75 4.52 4.28 2nzzA14 MET 12 HB2 -0.11 0.04 0.10 -0.04 2.15 2.14 2nzzA14 MET 12 HB3 -0.13 -0.02 -0.01 -0.04 2.03 1.83 2nzzA14 MET 12 HG2 -0.22 -0.14 -0.32 -0.04 2.63 1.90 2nzzA14 MET 12 HG3 -0.20 0.06 -0.36 -0.04 2.56 2.03 2nzzA14 MET 12 HE3 -0.05 0.00 0.01 -0.04 2.10 2.02 2nzzA14 LYS 13 H -1.16 0.24 -0.60 -0.55 8.42 6.35 2nzzA14 LYS 13 HA -0.22 0.15 0.89 -0.75 4.32 4.38 2nzzA14 LYS 13 HB2 -0.40 -0.00 -0.06 -0.04 1.87 1.37 2nzzA14 LYS 13 HB3 -1.75 0.21 0.12 -0.04 1.79 0.32 2nzzA14 LYS 13 HG2 0.31 0.01 -0.01 -0.04 1.46 1.73 2nzzA14 LYS 13 HG3 0.48 -0.04 -0.21 -0.04 1.46 1.65 2nzzA14 LYS 13 HD2 0.09 -0.09 0.09 -0.04 1.69 1.74 2nzzA14 LYS 13 HD3 -0.04 0.04 0.13 -0.04 1.68 1.76 2nzzA14 LYS 13 HE2 0.12 0.01 0.01 -0.04 2.99 3.09 2nzzA14 LYS 13 HE3 0.05 -0.02 0.03 -0.04 2.99 3.00 2nzzA14 TRP 14 H -1.04 0.14 -0.04 -0.55 7.97 6.48 2nzzA14 TRP 14 HA -0.02 0.05 0.43 -0.75 4.62 4.32 2nzzA14 TRP 14 HB2 -0.00 0.07 0.26 -0.04 3.23 3.52 2nzzA14 TRP 14 HB3 -0.01 0.00 0.13 -0.04 3.23 3.31 2nzzA14 TRP 14 HD1 0.01 0.03 0.08 -0.04 7.22 7.31 2nzzA14 TRP 14 HE1 0.01 -0.03 -0.10 -0.04 10.20 10.04 2nzzA14 TRP 14 HE3 -0.01 0.01 -0.39 -0.04 7.59 7.16 2nzzA14 TRP 14 HZ2 -0.00 -0.04 -0.13 -0.04 7.44 7.22 2nzzA14 TRP 14 HZ3 -0.01 0.02 -0.05 -0.04 7.13 7.04 2nzzA14 TRP 14 HH2 -0.01 0.02 -0.01 -0.04 7.19 7.15 2nzzA14 LYS 15 H 0.09 0.77 0.26 -0.55 8.42 8.99 2nzzA14 LYS 15 HA -0.06 -0.11 0.42 -0.75 4.32 3.82 2nzzA14 LYS 15 HB2 -0.09 0.28 0.40 -0.04 1.87 2.42 2nzzA14 LYS 15 HB3 -0.16 -0.16 0.12 -0.04 1.79 1.54 2nzzA14 LYS 15 HG2 0.09 -0.13 -0.57 -0.04 1.46 0.80 2nzzA14 LYS 15 HG3 0.01 0.05 -0.11 -0.04 1.46 1.38 2nzzA14 LYS 15 HD2 -0.00 0.04 -0.00 -0.04 1.69 1.68 2nzzA14 LYS 15 HD3 -0.03 -0.10 0.06 -0.04 1.68 1.56 2nzzA14 LYS 15 HE2 0.02 -0.01 0.05 -0.04 2.99 3.02 2nzzA14 LYS 15 HE3 0.07 0.02 0.06 -0.04 2.99 3.11 2nzzA14 LYS 16 H -0.09 0.09 0.12 -0.55 8.42 7.99 2nzzA14 LYS 16 HA -0.08 0.28 0.83 -0.75 4.32 4.59 2nzzA14 LYS 16 HB2 -0.09 0.14 -0.22 -0.04 1.87 1.66 2nzzA14 LYS 16 HB3 -0.04 -0.03 -0.00 -0.04 1.79 1.68 2nzzA14 LYS 16 HG2 -0.00 -0.01 0.01 -0.04 1.46 1.42 2nzzA14 LYS 16 HG3 -0.06 0.14 0.10 -0.04 1.46 1.60 2nzzA14 LYS 16 HD2 0.02 -0.00 0.05 -0.04 1.69 1.71 2nzzA14 LYS 16 HD3 0.03 -0.04 0.08 -0.04 1.68 1.72 2nzzA14 LYS 16 HE2 0.24 -0.07 0.12 -0.04 2.99 3.25 2nzzA14 LYS 16 HE3 0.25 0.05 0.08 -0.04 2.99 3.33 2nzzA14 ARG 17 H -0.11 -0.06 0.14 -0.55 8.46 7.87 2nzzA14 ARG 17 HA -0.01 0.34 0.94 -0.75 4.34 4.85 2nzzA14 ARG 17 HB2 -0.03 0.01 0.02 -0.04 1.90 1.86 2nzzA14 ARG 17 HB3 -0.01 0.04 0.11 -0.04 1.80 1.90 2nzzA14 ARG 17 HG2 -0.02 0.02 -0.30 -0.04 1.67 1.33 2nzzA14 ARG 17 HG3 -0.02 0.01 0.01 -0.04 1.67 1.63 2nzzA14 ARG 17 HD2 -0.00 -0.00 0.01 -0.04 3.22 3.18 2nzzA14 ARG 17 HD3 -0.00 0.05 -0.02 -0.04 3.22 3.21 2nzzA14 VAL 18 H -0.26 0.03 -0.11 -0.55 8.24 7.35 2nzzA14 VAL 18 HA -0.09 0.08 0.34 -0.75 4.13 3.70 2nzzA14 VAL 18 HB -0.19 0.01 0.08 -0.04 2.12 1.98 2nzzA14 VAL 18 HG13 -0.90 0.04 -0.10 -0.04 0.97 -0.03 2nzzA14 VAL 18 HG23 -0.09 0.03 -0.13 -0.04 0.95 0.72 2nzzA14 PHE 19 H -0.78 0.18 -0.33 -0.55 8.34 6.86 2nzzA14 PHE 19 HA 0.01 0.06 0.24 -0.75 4.62 4.18 2nzzA14 PHE 19 HB2 0.00 0.06 -0.15 -0.04 3.15 3.02 2nzzA14 PHE 19 HB3 0.00 0.05 0.01 -0.04 3.06 3.08 2nzzA14 PHE 19 HD2 0.00 0.04 -0.06 -0.04 7.28 7.23 2nzzA14 PHE 19 HE2 0.00 0.03 -0.00 -0.04 7.38 7.37 2nzzA14 PHE 19 HZ 0.01 0.05 0.02 -0.04 7.32 7.36 2nzzA14 ASN 20 H 0.04 0.40 -0.92 -0.55 8.53 7.51 2nzzA14 ASN 20 HA 0.05 0.13 0.59 -0.75 4.76 4.78 2nzzA14 ASN 20 HB2 0.04 -0.07 0.15 -0.04 2.88 2.96 2nzzA14 ASN 20 HB3 0.01 -0.02 0.12 -0.04 2.79 2.86 2nzzA14 ASN 20 HD21 0.01 -0.03 0.03 -0.04 7.03 7.00 2nzzA14 ASN 20 HD22 0.01 0.00 0.00 -0.04 7.74 7.71 2nzzA14 ASP 21 H 0.00 0.39 0.16 -0.55 8.40 8.41 2nzzA14 ASP 21 HA -0.04 0.12 0.44 -0.75 4.63 4.40 2nzzA14 ASP 21 HB2 0.03 0.03 0.08 -0.04 2.71 2.80 2nzzA14 ASP 21 HB3 0.10 -0.11 0.13 -0.04 2.70 2.78 2nzzA14 ALA 22 H 0.05 0.26 -0.76 -0.55 8.40 7.40 2nzzA14 ALA 22 HA 0.11 -0.05 0.63 -0.75 4.34 4.28 2nzzA14 ALA 22 HB3 0.10 -0.01 -0.10 -0.04 1.41 1.36 2nzzA14 ARG 23 H 0.03 0.36 -0.39 -0.55 8.46 7.90 2nzzA14 ARG 23 HA 0.03 0.15 0.65 -0.75 4.34 4.41 2nzzA14 ARG 23 HB2 0.01 -0.03 0.20 -0.04 1.90 2.03 2nzzA14 ARG 23 HB3 0.03 0.02 0.12 -0.04 1.80 1.93 2nzzA14 ARG 23 HG2 0.02 0.06 0.30 -0.04 1.67 2.02 2nzzA14 ARG 23 HG3 -0.02 0.06 0.09 -0.04 1.67 1.76 2nzzA14 ARG 23 HD2 -0.01 -0.04 0.09 -0.04 3.22 3.22 2nzzA14 ARG 23 HD3 -0.00 -0.04 0.12 -0.04 3.22 3.26 2nzzA14 ASP 24 H 0.02 0.15 -0.78 -0.55 8.40 7.25 2nzzA14 ASP 24 HA -0.11 0.28 0.93 -0.75 4.63 4.97 2nzzA14 ASP 24 HB2 -0.86 -0.03 -0.00 -0.04 2.71 1.77 2nzzA14 ASP 24 HB3 -1.02 -0.05 -0.02 -0.04 2.70 1.57 2nzzA14 ILE 25 H 0.63 -0.08 0.04 -0.55 8.25 8.29 2nzzA14 ILE 25 HA 0.13 0.25 0.68 -0.75 4.18 4.48 2nzzA14 ILE 25 HB 0.42 -0.14 -0.07 -0.04 1.89 2.05 2nzzA14 ILE 25 HG12 0.09 -0.01 -0.02 -0.04 1.49 1.50 2nzzA14 ILE 25 HG13 0.09 0.17 0.19 -0.04 1.21 1.62 2nzzA14 ILE 25 HG23 0.02 -0.01 -0.12 -0.04 0.93 0.78 2nzzA14 ILE 25 HD13 0.12 -0.02 -0.22 -0.04 0.88 0.71 2nzzA14 ILE 26 H -0.08 -0.03 0.08 -0.55 8.25 7.67 2nzzA14 ILE 26 HA 0.03 0.27 0.63 -0.75 4.18 4.36 2nzzA14 ILE 26 HB -0.11 -0.16 0.09 -0.04 1.89 1.66 2nzzA14 ILE 26 HG12 0.01 -0.16 -0.83 -0.04 1.49 0.47 2nzzA14 ILE 26 HG13 -0.02 -0.00 -0.07 -0.04 1.21 1.07 2nzzA14 ILE 26 HG23 -0.03 0.02 0.07 -0.04 0.93 0.94 2nzzA14 ILE 26 HD13 0.02 -0.01 0.17 -0.04 0.88 1.02 2nzzA14 GLN 27 H 0.37 0.16 0.12 -0.55 8.47 8.57 2nzzA14 GLN 27 HA 0.41 0.24 0.41 -0.75 4.36 4.67 2nzzA14 GLN 27 HB2 0.11 0.06 -0.15 -0.04 2.15 2.13 2nzzA14 GLN 27 HB3 0.05 0.01 -0.14 -0.04 2.02 1.90 2nzzA14 GLN 27 HG2 0.02 0.01 0.15 -0.04 2.40 2.54 2nzzA14 GLN 27 HG3 0.07 -0.01 0.07 -0.04 2.39 2.48 2nzzA14 GLN 27 HE21 0.00 0.04 0.02 -0.04 6.97 6.99 2nzzA14 GLN 27 HE22 -0.04 -0.14 0.02 -0.04 7.69 7.49 2nzzA14 ARG 28 H -0.94 -0.23 -0.50 -0.55 8.46 6.24 2nzzA14 ARG 28 HA -0.07 0.08 0.48 -0.75 4.34 4.08 2nzzA14 ARG 28 HB2 -0.06 0.14 0.21 -0.04 1.90 2.14 2nzzA14 ARG 28 HB3 -0.13 0.29 0.01 -0.04 1.80 1.94 2nzzA14 ARG 28 HG2 -0.09 -0.11 0.03 -0.04 1.67 1.45 2nzzA14 ARG 28 HG3 -0.06 -0.08 -0.32 -0.04 1.67 1.17 2nzzA14 ARG 28 HD2 -0.03 0.01 0.02 -0.04 3.22 3.18 2nzzA14 ARG 28 HD3 -0.05 0.05 0.01 -0.04 3.22 3.19 2nzzA14 MET 29 H -0.22 0.28 0.07 -0.55 8.47 8.06 2nzzA14 MET 29 HA -0.05 0.08 0.27 -0.75 4.52 4.06 2nzzA14 MET 29 HB2 -0.08 0.04 -0.10 -0.04 2.15 1.97 2nzzA14 MET 29 HB3 -0.05 0.08 0.08 -0.04 2.03 2.10 2nzzA14 MET 29 HG2 -0.13 0.06 0.12 -0.04 2.63 2.64 2nzzA14 MET 29 HG3 -0.26 -0.25 0.04 -0.04 2.56 2.04 2nzzA14 MET 29 HE3 -0.05 0.01 0.01 -0.04 2.10 2.03 2nzzA14 HIS 30 H -0.66 -0.37 -1.17 -0.55 8.41 5.66 2nzzA14 HIS 30 HA 0.03 0.05 0.38 -0.75 4.63 4.33 2nzzA14 HIS 30 HB2 0.02 0.02 -0.01 -0.04 3.26 3.25 2nzzA14 HIS 30 HB3 0.02 0.05 0.05 -0.04 3.20 3.28 2nzzA14 HIS 30 HD2 0.02 0.18 -0.12 -0.04 6.97 7.00 2nzzA14 HIS 30 HE1 0.01 0.17 0.31 -0.04 7.75 8.20 2nzzA14 LEU 31 H 0.04 1.08 0.06 -0.55 8.37 9.00 2nzzA14 LEU 31 HA 0.06 0.10 0.48 -0.75 4.35 4.23 2nzzA14 LEU 31 HB2 0.04 0.12 0.12 -0.04 1.64 1.89 2nzzA14 LEU 31 HB3 0.06 -0.27 0.16 -0.04 1.64 1.55 2nzzA14 LEU 31 HG 0.05 0.04 0.02 -0.04 1.64 1.71 2nzzA14 LEU 31 HD13 0.03 0.01 0.04 -0.04 0.93 0.96 2nzzA14 LEU 31 HD23 0.03 -0.05 0.07 -0.04 0.89 0.90 2nzzA14 ARG 32 H 0.04 -0.19 0.22 -0.55 8.46 7.97 2nzzA14 ARG 32 HA 0.16 0.10 0.33 -0.75 4.34 4.18 2nzzA14 ARG 32 HB2 0.01 0.39 -0.18 -0.04 1.90 2.08 2nzzA14 ARG 32 HB3 -0.09 -0.03 -0.05 -0.04 1.80 1.59 2nzzA14 ARG 32 HG2 -0.25 -0.00 0.08 -0.04 1.67 1.46 2nzzA14 ARG 32 HG3 -0.82 -0.16 0.17 -0.04 1.67 0.82 2nzzA14 ARG 32 HD2 0.07 -0.04 0.04 -0.04 3.22 3.25 2nzzA14 ARG 32 HD3 0.23 0.17 0.13 -0.04 3.22 3.71 2nzzA14 GLN 33 H 0.03 0.01 0.21 -0.55 8.47 8.18 2nzzA14 GLN 33 HA -0.05 0.15 0.42 -0.75 4.36 4.13 2nzzA14 GLN 33 HB2 0.00 0.08 0.15 -0.04 2.15 2.34 2nzzA14 GLN 33 HB3 0.01 0.00 0.17 -0.04 2.02 2.16 2nzzA14 GLN 33 HG2 0.06 0.05 -0.40 -0.04 2.40 2.08 2nzzA14 GLN 33 HG3 0.03 0.07 -0.04 -0.04 2.39 2.41 2nzzA14 GLN 33 HE21 0.04 0.03 0.01 -0.04 6.97 7.00 2nzzA14 GLN 33 HE22 0.03 0.05 0.01 -0.04 7.69 7.74 2nzzA14 TYR 34 H 0.12 0.02 -0.74 -0.55 8.29 7.13 2nzzA14 TYR 34 HA -0.00 0.09 0.46 -0.75 4.56 4.35 2nzzA14 TYR 34 HB2 -0.01 0.05 0.07 -0.04 3.06 3.13 2nzzA14 TYR 34 HB3 -0.01 -0.05 -0.01 -0.04 2.98 2.87 2nzzA14 TYR 34 HD2 -0.01 -0.07 -0.16 -0.04 7.15 6.88 2nzzA14 TYR 34 HE2 -0.00 0.07 -0.04 -0.04 6.85 6.83 2nzzA14 GLU 35 H -0.41 0.57 -0.35 -0.55 8.60 7.86 2nzzA14 GLU 35 HA -0.33 0.11 0.49 -0.75 4.29 3.80 2nzzA14 GLU 35 HB2 -0.46 0.24 0.17 -0.04 2.09 2.00 2nzzA14 GLU 35 HB3 -0.20 -0.02 -0.04 -0.04 1.99 1.70 2nzzA14 GLU 35 HG2 -0.18 0.01 0.10 -0.04 2.34 2.22 2nzzA14 GLU 35 HG3 -0.37 -0.01 0.04 -0.04 2.34 1.95 2nzzA14 LEU 36 H -0.08 0.25 -0.32 -0.55 8.37 7.68 2nzzA14 LEU 36 HA -0.04 0.14 0.58 -0.75 4.35 4.27 2nzzA14 LEU 36 HB2 -0.02 -0.00 0.07 -0.04 1.64 1.64 2nzzA14 LEU 36 HB3 -0.04 -0.05 0.08 -0.04 1.64 1.60 2nzzA14 LEU 36 HG -0.00 -0.08 0.08 -0.04 1.64 1.60 2nzzA14 LEU 36 HD13 0.00 -0.01 -0.16 -0.04 0.93 0.72 2nzzA14 LEU 36 HD23 -0.01 -0.07 0.11 -0.04 0.89 0.89 2nzzA14 LEU 37 H 0.01 0.08 -0.28 -0.55 8.37 7.63 2nzzA14 LEU 37 HA 0.02 0.02 0.11 -0.75 4.35 3.75 2nzzA14 LEU 37 HB2 0.08 0.14 0.08 -0.04 1.64 1.90 2nzzA14 LEU 37 HB3 0.06 0.02 0.04 -0.04 1.64 1.72 2nzzA14 LEU 37 HG 0.04 -0.04 0.02 -0.04 1.64 1.62 2nzzA14 LEU 37 HD13 0.05 -0.00 0.02 -0.04 0.93 0.97 2nzzA14 LEU 37 HD23 0.02 0.00 0.02 -0.04 0.89 0.89