============================================================================= 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 33.294 -16.737 -2.406 -99.200 -91.000 TRP6 6 1.020 33.407 -18.056 -4.346 -99.200 -91.000 PHE 7 1.000 39.844 -12.152 -6.812 -99.200 -91.000 TRP 14 1.040 32.364 0.592 3.505 -99.200 -91.000 TRP6 14 1.020 33.292 -1.225 2.341 -99.200 -91.000 PHE 19 1.000 24.864 5.725 1.265 -99.200 -91.000 HIS 30 0.900 12.596 6.063 -5.833 -99.200 -91.000 TYR 34 0.840 3.616 0.313 -9.807 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2nzzA2 ARG 1 HA -0.04 -0.10 0.21 -0.75 4.34 3.65 2nzzA2 ARG 1 HB2 -0.03 0.01 0.06 -0.04 1.90 1.90 2nzzA2 ARG 1 HB3 -0.04 0.01 -0.05 -0.04 1.80 1.69 2nzzA2 ARG 1 HG2 -0.03 -0.01 -0.01 -0.04 1.67 1.58 2nzzA2 ARG 1 HG3 -0.03 -0.01 0.03 -0.04 1.67 1.62 2nzzA2 ARG 1 HD2 -0.02 0.01 0.01 -0.04 3.22 3.17 2nzzA2 ARG 1 HD3 -0.03 0.01 -0.01 -0.04 3.22 3.15 2nzzA2 GLN 2 H -0.07 0.10 0.09 -0.55 8.47 8.04 2nzzA2 GLN 2 HA -0.13 -0.05 0.35 -0.75 4.36 3.78 2nzzA2 GLN 2 HB2 -0.08 0.22 0.03 -0.04 2.15 2.28 2nzzA2 GLN 2 HB3 -0.11 -0.03 0.16 -0.04 2.02 2.00 2nzzA2 GLN 2 HG2 -0.06 -0.05 -0.01 -0.04 2.40 2.23 2nzzA2 GLN 2 HG3 -0.06 0.05 -0.16 -0.04 2.39 2.19 2nzzA2 GLN 2 HE21 -0.05 -0.01 0.01 -0.04 6.97 6.87 2nzzA2 GLN 2 HE22 -0.05 0.02 -0.00 -0.04 7.69 7.61 2nzzA2 ILE 3 H -0.14 0.12 -0.12 -0.55 8.25 7.57 2nzzA2 ILE 3 HA -0.18 0.25 0.66 -0.75 4.18 4.15 2nzzA2 ILE 3 HB -0.02 -0.02 -0.02 -0.04 1.89 1.79 2nzzA2 ILE 3 HG12 -0.02 0.06 -0.08 -0.04 1.49 1.40 2nzzA2 ILE 3 HG13 -0.06 0.10 -0.48 -0.04 1.21 0.72 2nzzA2 ILE 3 HG23 -0.00 0.01 0.02 -0.04 0.93 0.92 2nzzA2 ILE 3 HD13 -0.03 -0.04 -0.04 -0.04 0.88 0.72 2nzzA2 LYS 4 H -0.40 0.04 -0.29 -0.55 8.42 7.21 2nzzA2 LYS 4 HA -2.23 0.22 0.71 -0.75 4.32 2.26 2nzzA2 LYS 4 HB2 -0.39 0.00 0.02 -0.04 1.87 1.46 2nzzA2 LYS 4 HB3 -0.68 0.04 0.14 -0.04 1.79 1.25 2nzzA2 LYS 4 HG2 0.12 0.06 -0.01 -0.04 1.46 1.59 2nzzA2 LYS 4 HG3 -0.15 -0.08 -0.18 -0.04 1.46 1.00 2nzzA2 LYS 4 HD2 -0.01 0.02 -0.01 -0.04 1.69 1.64 2nzzA2 LYS 4 HD3 -0.10 -0.03 0.01 -0.04 1.68 1.51 2nzzA2 LYS 4 HE2 0.01 0.01 0.00 -0.04 2.99 2.98 2nzzA2 LYS 4 HE3 0.06 0.01 0.01 -0.04 2.99 3.03 2nzzA2 ILE 5 H -0.58 0.23 -0.67 -0.55 8.25 6.68 2nzzA2 ILE 5 HA -0.26 0.17 0.61 -0.75 4.18 3.95 2nzzA2 ILE 5 HB -0.16 0.14 -0.01 -0.04 1.89 1.82 2nzzA2 ILE 5 HG12 -0.18 0.01 -0.19 -0.04 1.49 1.09 2nzzA2 ILE 5 HG13 -0.25 -0.16 -0.18 -0.04 1.21 0.58 2nzzA2 ILE 5 HG23 -0.03 0.00 -0.10 -0.04 0.93 0.76 2nzzA2 ILE 5 HD13 -0.09 0.03 0.02 -0.04 0.88 0.79 2nzzA2 TRP 6 H -0.80 0.27 -0.72 -0.55 7.97 6.17 2nzzA2 TRP 6 HA 0.01 0.09 0.31 -0.75 4.62 4.28 2nzzA2 TRP 6 HB2 0.04 0.01 -0.02 -0.04 3.23 3.21 2nzzA2 TRP 6 HB3 -0.01 0.02 0.06 -0.04 3.23 3.27 2nzzA2 TRP 6 HD1 0.00 -0.02 0.03 -0.04 7.22 7.20 2nzzA2 TRP 6 HE1 0.01 -0.01 0.05 -0.04 10.20 10.21 2nzzA2 TRP 6 HE3 0.10 -0.09 0.02 -0.04 7.59 7.58 2nzzA2 TRP 6 HZ2 0.02 -0.02 0.01 -0.04 7.44 7.41 2nzzA2 TRP 6 HZ3 0.05 -0.03 0.06 -0.04 7.13 7.18 2nzzA2 TRP 6 HH2 0.02 -0.03 0.05 -0.04 7.19 7.20 2nzzA2 PHE 7 H 0.41 0.11 -0.40 -0.55 8.34 7.92 2nzzA2 PHE 7 HA 0.13 0.14 0.57 -0.75 4.62 4.70 2nzzA2 PHE 7 HB2 0.20 -0.03 0.06 -0.04 3.15 3.34 2nzzA2 PHE 7 HB3 0.09 0.03 0.15 -0.04 3.06 3.29 2nzzA2 PHE 7 HD2 0.10 -0.00 0.02 -0.04 7.28 7.36 2nzzA2 PHE 7 HE2 0.05 -0.00 -0.00 -0.04 7.38 7.38 2nzzA2 PHE 7 HZ 0.04 0.00 0.00 -0.04 7.32 7.32 2nzzA2 GLN 8 H 0.11 0.32 -0.70 -0.55 8.47 7.66 2nzzA2 GLN 8 HA 0.11 -0.03 0.23 -0.75 4.36 3.92 2nzzA2 GLN 8 HB2 0.09 0.01 -0.49 -0.04 2.15 1.73 2nzzA2 GLN 8 HB3 0.03 -0.06 0.18 -0.04 2.02 2.14 2nzzA2 GLN 8 HG2 0.06 -0.10 0.11 -0.04 2.40 2.42 2nzzA2 GLN 8 HG3 0.11 0.00 0.18 -0.04 2.39 2.65 2nzzA2 GLN 8 HE21 0.02 -0.05 0.04 -0.04 6.97 6.94 2nzzA2 GLN 8 HE22 0.02 -0.02 0.02 -0.04 7.69 7.67 2nzzA2 ASN 9 H 0.07 0.25 0.08 -0.55 8.53 8.38 2nzzA2 ASN 9 HA 0.00 0.13 1.04 -0.75 4.76 5.17 2nzzA2 ASN 9 HB2 0.02 0.07 0.04 -0.04 2.88 2.97 2nzzA2 ASN 9 HB3 0.01 -0.01 0.08 -0.04 2.79 2.83 2nzzA2 ASN 9 HD21 -0.07 0.12 0.00 -0.04 7.03 7.04 2nzzA2 ASN 9 HD22 -0.03 -0.04 -0.04 -0.04 7.74 7.59 2nzzA2 ARG 10 H 0.03 -0.03 0.12 -0.55 8.46 8.03 2nzzA2 ARG 10 HA -0.04 0.14 0.39 -0.75 4.34 4.07 2nzzA2 ARG 10 HB2 0.56 -0.01 0.01 -0.04 1.90 2.42 2nzzA2 ARG 10 HB3 0.19 0.26 0.24 -0.04 1.80 2.44 2nzzA2 ARG 10 HG2 0.16 0.10 -0.18 -0.04 1.67 1.70 2nzzA2 ARG 10 HG3 0.13 -0.21 -0.52 -0.04 1.67 1.03 2nzzA2 ARG 10 HD2 0.46 0.01 -0.38 -0.04 3.22 3.27 2nzzA2 ARG 10 HD3 0.20 0.07 -0.11 -0.04 3.22 3.33 2nzzA2 ARG 11 H 0.12 0.19 0.09 -0.55 8.46 8.31 2nzzA2 ARG 11 HA 0.37 0.12 0.36 -0.75 4.34 4.44 2nzzA2 ARG 11 HB2 0.12 0.05 0.09 -0.04 1.90 2.12 2nzzA2 ARG 11 HB3 0.06 0.06 -0.01 -0.04 1.80 1.88 2nzzA2 ARG 11 HG2 0.06 0.03 0.01 -0.04 1.67 1.73 2nzzA2 ARG 11 HG3 0.13 -0.06 0.11 -0.04 1.67 1.81 2nzzA2 ARG 11 HD2 0.16 0.01 0.01 -0.04 3.22 3.36 2nzzA2 ARG 11 HD3 0.10 0.03 0.01 -0.04 3.22 3.32 2nzzA2 MET 12 H -0.05 -0.06 -0.60 -0.55 8.47 7.21 2nzzA2 MET 12 HA -0.08 0.11 0.49 -0.75 4.52 4.29 2nzzA2 MET 12 HB2 -0.08 -0.08 0.02 -0.04 2.15 1.96 2nzzA2 MET 12 HB3 -0.11 0.08 0.06 -0.04 2.03 2.03 2nzzA2 MET 12 HG2 -0.06 0.08 0.04 -0.04 2.63 2.64 2nzzA2 MET 12 HG3 -0.06 0.00 0.05 -0.04 2.56 2.51 2nzzA2 MET 12 HE3 -0.04 0.02 0.01 -0.04 2.10 2.05 2nzzA2 LYS 13 H -0.33 0.26 -0.61 -0.55 8.42 7.18 2nzzA2 LYS 13 HA -0.40 0.21 0.88 -0.75 4.32 4.26 2nzzA2 LYS 13 HB2 -1.08 0.10 0.12 -0.04 1.87 0.96 2nzzA2 LYS 13 HB3 -2.54 -0.05 0.13 -0.04 1.79 -0.72 2nzzA2 LYS 13 HG2 -0.43 0.02 0.02 -0.04 1.46 1.02 2nzzA2 LYS 13 HG3 -0.64 0.00 0.02 -0.04 1.46 0.79 2nzzA2 LYS 13 HD2 -0.64 -0.01 -0.05 -0.04 1.69 0.95 2nzzA2 LYS 13 HD3 -0.52 0.00 -0.11 -0.04 1.68 1.02 2nzzA2 LYS 13 HE2 -0.21 0.01 0.01 -0.04 2.99 2.76 2nzzA2 LYS 13 HE3 -0.15 -0.01 -0.01 -0.04 2.99 2.79 2nzzA2 TRP 14 H -0.35 0.17 0.04 -0.55 7.97 7.28 2nzzA2 TRP 14 HA 0.11 0.21 0.64 -0.75 4.62 4.82 2nzzA2 TRP 14 HB2 0.05 -0.02 0.17 -0.04 3.23 3.40 2nzzA2 TRP 14 HB3 0.09 0.04 0.11 -0.04 3.23 3.43 2nzzA2 TRP 14 HD1 0.05 0.03 -0.03 -0.04 7.22 7.23 2nzzA2 TRP 14 HE1 0.02 0.02 -0.01 -0.04 10.20 10.19 2nzzA2 TRP 14 HE3 0.02 -0.05 -0.01 -0.04 7.59 7.50 2nzzA2 TRP 14 HZ2 0.01 0.02 0.01 -0.04 7.44 7.44 2nzzA2 TRP 14 HZ3 0.01 -0.19 -0.37 -0.04 7.13 6.55 2nzzA2 TRP 14 HH2 0.01 -0.00 0.01 -0.04 7.19 7.17 2nzzA2 LYS 15 H -0.06 0.27 -0.92 -0.55 8.42 7.15 2nzzA2 LYS 15 HA 0.02 0.08 0.46 -0.75 4.32 4.12 2nzzA2 LYS 15 HB2 -0.10 0.16 0.09 -0.04 1.87 1.97 2nzzA2 LYS 15 HB3 -0.24 -0.02 0.12 -0.04 1.79 1.61 2nzzA2 LYS 15 HG2 -0.17 -0.32 0.04 -0.04 1.46 0.97 2nzzA2 LYS 15 HG3 -0.09 -0.00 0.05 -0.04 1.46 1.37 2nzzA2 LYS 15 HD2 -0.08 0.06 0.02 -0.04 1.69 1.65 2nzzA2 LYS 15 HD3 -0.07 -0.01 -0.00 -0.04 1.68 1.56 2nzzA2 LYS 15 HE2 -0.01 0.03 -0.01 -0.04 2.99 2.96 2nzzA2 LYS 15 HE3 -0.02 -0.03 -0.15 -0.04 2.99 2.75 2nzzA2 LYS 16 H 0.03 0.19 0.22 -0.55 8.42 8.31 2nzzA2 LYS 16 HA 0.11 0.16 0.69 -0.75 4.32 4.53 2nzzA2 LYS 16 HB2 0.14 0.10 0.17 -0.04 1.87 2.23 2nzzA2 LYS 16 HB3 0.09 -0.01 0.18 -0.04 1.79 2.01 2nzzA2 LYS 16 HG2 0.37 -0.00 0.07 -0.04 1.46 1.85 2nzzA2 LYS 16 HG3 0.18 0.02 0.05 -0.04 1.46 1.67 2nzzA2 LYS 16 HD2 0.09 -0.00 0.07 -0.04 1.69 1.80 2nzzA2 LYS 16 HD3 0.13 -0.02 0.12 -0.04 1.68 1.87 2nzzA2 LYS 16 HE2 0.12 0.01 0.01 -0.04 2.99 3.08 2nzzA2 LYS 16 HE3 0.07 0.00 0.02 -0.04 2.99 3.04 2nzzA2 ARG 17 H -0.24 -0.03 -0.66 -0.55 8.46 6.98 2nzzA2 ARG 17 HA -0.02 0.32 0.98 -0.75 4.34 4.86 2nzzA2 ARG 17 HB2 -0.08 -0.02 0.01 -0.04 1.90 1.77 2nzzA2 ARG 17 HB3 -0.03 0.04 -0.00 -0.04 1.80 1.77 2nzzA2 ARG 17 HG2 -0.02 -0.08 -0.50 -0.04 1.67 1.03 2nzzA2 ARG 17 HG3 -0.02 0.02 -0.07 -0.04 1.67 1.56 2nzzA2 ARG 17 HD2 -0.01 -0.00 -0.01 -0.04 3.22 3.16 2nzzA2 ARG 17 HD3 0.00 0.08 -0.03 -0.04 3.22 3.24 2nzzA2 VAL 18 H -0.31 0.09 0.02 -0.55 8.24 7.49 2nzzA2 VAL 18 HA -0.10 0.07 0.41 -0.75 4.13 3.76 2nzzA2 VAL 18 HB -0.21 0.03 0.14 -0.04 2.12 2.03 2nzzA2 VAL 18 HG13 -0.74 0.06 0.07 -0.04 0.97 0.32 2nzzA2 VAL 18 HG23 -0.06 0.01 -0.02 -0.04 0.95 0.84 2nzzA2 PHE 19 H -0.75 0.20 -0.19 -0.55 8.34 7.04 2nzzA2 PHE 19 HA 0.00 0.04 0.23 -0.75 4.62 4.14 2nzzA2 PHE 19 HB2 0.01 0.04 -0.20 -0.04 3.15 2.97 2nzzA2 PHE 19 HB3 0.01 0.05 -0.02 -0.04 3.06 3.06 2nzzA2 PHE 19 HD2 0.02 -0.02 -0.03 -0.04 7.28 7.21 2nzzA2 PHE 19 HE2 0.05 -0.01 -0.08 -0.04 7.38 7.30 2nzzA2 PHE 19 HZ 0.06 -0.01 -0.04 -0.04 7.32 7.29 2nzzA2 ASN 20 H 0.03 0.29 -1.05 -0.55 8.53 7.26 2nzzA2 ASN 20 HA 0.04 0.09 0.38 -0.75 4.76 4.52 2nzzA2 ASN 20 HB2 0.02 -0.02 0.13 -0.04 2.88 2.97 2nzzA2 ASN 20 HB3 -0.00 -0.06 0.12 -0.04 2.79 2.82 2nzzA2 ASN 20 HD21 0.01 -0.02 0.03 -0.04 7.03 7.01 2nzzA2 ASN 20 HD22 0.01 -0.01 -0.00 -0.04 7.74 7.69 2nzzA2 ASP 21 H -0.00 0.28 0.09 -0.55 8.40 8.23 2nzzA2 ASP 21 HA -0.09 0.04 0.28 -0.75 4.63 4.11 2nzzA2 ASP 21 HB2 0.02 0.12 0.24 -0.04 2.71 3.05 2nzzA2 ASP 21 HB3 0.11 -0.05 -0.01 -0.04 2.70 2.71 2nzzA2 ALA 22 H 0.03 0.46 -0.17 -0.55 8.40 8.17 2nzzA2 ALA 22 HA 0.03 -0.12 0.26 -0.75 4.34 3.76 2nzzA2 ALA 22 HB3 0.07 0.03 -0.03 -0.04 1.41 1.44 2nzzA2 ARG 23 H -0.02 0.34 -1.16 -0.55 8.46 7.07 2nzzA2 ARG 23 HA -0.01 0.05 0.62 -0.75 4.34 4.24 2nzzA2 ARG 23 HB2 0.02 0.22 0.22 -0.04 1.90 2.33 2nzzA2 ARG 23 HB3 -0.02 0.03 0.31 -0.04 1.80 2.08 2nzzA2 ARG 23 HG2 -0.01 -0.06 0.10 -0.04 1.67 1.66 2nzzA2 ARG 23 HG3 -0.01 -0.01 0.05 -0.04 1.67 1.67 2nzzA2 ARG 23 HD2 0.01 -0.02 -0.01 -0.04 3.22 3.16 2nzzA2 ARG 23 HD3 0.03 -0.01 -0.01 -0.04 3.22 3.19 2nzzA2 ASP 24 H -0.08 0.19 -0.59 -0.55 8.40 7.37 2nzzA2 ASP 24 HA -0.11 0.21 0.87 -0.75 4.63 4.85 2nzzA2 ASP 24 HB2 -0.69 0.07 0.15 -0.04 2.71 2.19 2nzzA2 ASP 24 HB3 -0.33 -0.12 0.06 -0.04 2.70 2.27 2nzzA2 ILE 25 H -0.00 -0.16 0.12 -0.55 8.25 7.66 2nzzA2 ILE 25 HA 0.03 0.27 0.78 -0.75 4.18 4.50 2nzzA2 ILE 25 HB 0.13 -0.26 0.03 -0.04 1.89 1.75 2nzzA2 ILE 25 HG12 0.08 -0.21 -0.67 -0.04 1.49 0.65 2nzzA2 ILE 25 HG13 0.10 0.07 -0.09 -0.04 1.21 1.25 2nzzA2 ILE 25 HG23 0.04 0.03 -0.05 -0.04 0.93 0.91 2nzzA2 ILE 25 HD13 0.03 0.02 0.04 -0.04 0.88 0.93 2nzzA2 ILE 26 H 0.19 -0.11 0.15 -0.55 8.25 7.92 2nzzA2 ILE 26 HA 0.05 0.33 0.72 -0.75 4.18 4.53 2nzzA2 ILE 26 HB 0.03 -0.19 0.09 -0.04 1.89 1.78 2nzzA2 ILE 26 HG12 0.05 -0.19 -0.48 -0.04 1.49 0.83 2nzzA2 ILE 26 HG13 0.02 0.04 -0.10 -0.04 1.21 1.13 2nzzA2 ILE 26 HG23 0.02 0.04 0.10 -0.04 0.93 1.05 2nzzA2 ILE 26 HD13 0.02 0.05 -0.05 -0.04 0.88 0.86 2nzzA2 GLN 27 H 0.23 0.05 0.04 -0.55 8.47 8.25 2nzzA2 GLN 27 HA 0.36 0.15 0.11 -0.75 4.36 4.22 2nzzA2 GLN 27 HB2 0.08 -0.02 -0.22 -0.04 2.15 1.95 2nzzA2 GLN 27 HB3 0.07 0.17 -0.27 -0.04 2.02 1.95 2nzzA2 GLN 27 HG2 0.05 0.05 0.16 -0.04 2.40 2.61 2nzzA2 GLN 27 HG3 0.13 -0.03 0.13 -0.04 2.39 2.58 2nzzA2 GLN 27 HE21 0.04 0.05 -0.04 -0.04 6.97 6.97 2nzzA2 GLN 27 HE22 0.03 -0.00 -0.03 -0.04 7.69 7.64 2nzzA2 ARG 28 H 0.14 -0.28 -0.50 -0.55 8.46 7.27 2nzzA2 ARG 28 HA -0.27 0.16 0.47 -0.75 4.34 3.95 2nzzA2 ARG 28 HB2 -0.07 0.18 0.08 -0.04 1.90 2.04 2nzzA2 ARG 28 HB3 -0.04 0.11 -0.11 -0.04 1.80 1.72 2nzzA2 ARG 28 HG2 -0.10 -0.12 0.03 -0.04 1.67 1.44 2nzzA2 ARG 28 HG3 -0.17 -0.02 -0.32 -0.04 1.67 1.13 2nzzA2 ARG 28 HD2 -0.10 0.02 -0.00 -0.04 3.22 3.09 2nzzA2 ARG 28 HD3 -0.08 0.04 -0.00 -0.04 3.22 3.14 2nzzA2 MET 29 H -0.07 0.27 0.05 -0.55 8.47 8.17 2nzzA2 MET 29 HA -0.10 0.12 0.27 -0.75 4.52 4.06 2nzzA2 MET 29 HB2 -0.00 0.09 0.02 -0.04 2.15 2.22 2nzzA2 MET 29 HB3 -0.04 0.06 0.11 -0.04 2.03 2.11 2nzzA2 MET 29 HG2 0.01 -0.36 0.03 -0.04 2.63 2.27 2nzzA2 MET 29 HG3 0.02 0.07 -0.09 -0.04 2.56 2.52 2nzzA2 MET 29 HE3 -0.01 0.02 0.00 -0.04 2.10 2.07 2nzzA2 HIS 30 H -0.09 -0.41 -1.18 -0.55 8.41 6.18 2nzzA2 HIS 30 HA 0.02 0.15 0.43 -0.75 4.63 4.47 2nzzA2 HIS 30 HB2 0.01 0.15 0.01 -0.04 3.26 3.40 2nzzA2 HIS 30 HB3 0.01 -0.40 0.08 -0.04 3.20 2.85 2nzzA2 HIS 30 HD2 0.02 0.05 -0.38 -0.04 6.97 6.61 2nzzA2 HIS 30 HE1 0.00 0.04 -0.19 -0.04 7.75 7.56 2nzzA2 LEU 31 H -0.46 1.04 0.05 -0.55 8.37 8.45 2nzzA2 LEU 31 HA 0.04 0.14 0.57 -0.75 4.35 4.34 2nzzA2 LEU 31 HB2 -0.27 0.15 0.11 -0.04 1.64 1.59 2nzzA2 LEU 31 HB3 -0.04 -0.37 0.20 -0.04 1.64 1.39 2nzzA2 LEU 31 HG -0.29 -0.02 -0.04 -0.04 1.64 1.25 2nzzA2 LEU 31 HD13 -0.00 0.00 0.01 -0.04 0.93 0.90 2nzzA2 LEU 31 HD23 0.15 0.01 -0.02 -0.04 0.89 0.98 2nzzA2 ARG 32 H 0.06 -0.15 0.19 -0.55 8.46 8.00 2nzzA2 ARG 32 HA 0.32 0.10 0.28 -0.75 4.34 4.28 2nzzA2 ARG 32 HB2 0.08 0.35 -0.19 -0.04 1.90 2.10 2nzzA2 ARG 32 HB3 0.04 -0.03 -0.08 -0.04 1.80 1.68 2nzzA2 ARG 32 HG2 -0.02 -0.02 0.05 -0.04 1.67 1.63 2nzzA2 ARG 32 HG3 -0.09 -0.10 0.12 -0.04 1.67 1.56 2nzzA2 ARG 32 HD2 0.04 -0.05 0.01 -0.04 3.22 3.18 2nzzA2 ARG 32 HD3 0.23 0.10 0.09 -0.04 3.22 3.60 2nzzA2 GLN 33 H 0.09 0.00 0.18 -0.55 8.47 8.19 2nzzA2 GLN 33 HA 0.01 0.16 0.54 -0.75 4.36 4.32 2nzzA2 GLN 33 HB2 0.04 -0.02 0.12 -0.04 2.15 2.25 2nzzA2 GLN 33 HB3 0.03 0.07 0.11 -0.04 2.02 2.19 2nzzA2 GLN 33 HG2 0.02 0.05 0.05 -0.04 2.40 2.48 2nzzA2 GLN 33 HG3 0.02 0.05 0.05 -0.04 2.39 2.47 2nzzA2 GLN 33 HE21 0.05 0.03 0.02 -0.04 6.97 7.02 2nzzA2 GLN 33 HE22 0.03 0.04 0.02 -0.04 7.69 7.74 2nzzA2 TYR 34 H 0.32 -0.01 -0.54 -0.55 8.29 7.51 2nzzA2 TYR 34 HA -0.02 0.18 0.57 -0.75 4.56 4.54 2nzzA2 TYR 34 HB2 -0.02 0.07 0.09 -0.04 3.06 3.16 2nzzA2 TYR 34 HB3 -0.03 -0.10 -0.00 -0.04 2.98 2.81 2nzzA2 TYR 34 HD2 -0.02 -0.09 -0.07 -0.04 7.15 6.93 2nzzA2 TYR 34 HE2 -0.02 0.04 -0.05 -0.04 6.85 6.78 2nzzA2 GLU 35 H -0.13 0.15 -0.83 -0.55 8.60 7.25 2nzzA2 GLU 35 HA -0.43 0.11 0.25 -0.75 4.29 3.47 2nzzA2 GLU 35 HB2 -0.12 0.13 0.09 -0.04 2.09 2.15 2nzzA2 GLU 35 HB3 -0.10 -0.11 0.09 -0.04 1.99 1.84 2nzzA2 GLU 35 HG2 -0.15 -0.02 0.14 -0.04 2.34 2.27 2nzzA2 GLU 35 HG3 -0.14 0.10 0.07 -0.04 2.34 2.32 2nzzA2 LEU 36 H -0.11 0.13 0.11 -0.55 8.37 7.95 2nzzA2 LEU 36 HA -0.07 0.09 0.33 -0.75 4.35 3.95 2nzzA2 LEU 36 HB2 -0.04 0.03 0.09 -0.04 1.64 1.69 2nzzA2 LEU 36 HB3 -0.05 0.00 0.14 -0.04 1.64 1.68 2nzzA2 LEU 36 HG -0.03 0.02 -0.01 -0.04 1.64 1.58 2nzzA2 LEU 36 HD13 -0.05 -0.05 0.02 -0.04 0.93 0.81 2nzzA2 LEU 36 HD23 -0.02 -0.00 -0.33 -0.04 0.89 0.49 2nzzA2 LEU 37 H -0.06 -0.08 -0.90 -0.55 8.37 6.79 2nzzA2 LEU 37 HA -0.02 0.01 0.06 -0.75 4.35 3.65 2nzzA2 LEU 37 HB2 -0.03 -0.03 -0.10 -0.04 1.64 1.44 2nzzA2 LEU 37 HB3 0.00 0.04 -0.01 -0.04 1.64 1.62 2nzzA2 LEU 37 HG -0.02 -0.05 -0.02 -0.04 1.64 1.51 2nzzA2 LEU 37 HD13 -0.00 0.02 0.03 -0.04 0.93 0.94 2nzzA2 LEU 37 HD23 -0.00 0.00 0.00 -0.04 0.89 0.85