============================================================================= 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 26.301 2.083 15.476 -99.200 -91.000 TRP6 6 1.020 28.481 1.213 15.538 -99.200 -91.000 PHE 7 1.000 19.778 3.659 10.650 -99.200 -91.000 TRP 14 1.040 21.293 -4.259 -0.286 -99.200 -91.000 TRP6 14 1.020 21.703 -3.883 1.995 -99.200 -91.000 PHE 19 1.000 24.144 5.080 1.816 -99.200 -91.000 HIS 30 0.900 12.890 6.876 -4.612 -99.200 -91.000 TYR 34 0.840 3.192 1.118 -10.045 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2nzzA19 ARG 1 HA -0.01 -0.07 0.14 -0.75 4.34 3.64 2nzzA19 ARG 1 HB2 -0.02 0.04 0.02 -0.04 1.90 1.90 2nzzA19 ARG 1 HB3 -0.03 -0.04 0.00 -0.04 1.80 1.69 2nzzA19 ARG 1 HG2 -0.03 -0.03 0.05 -0.04 1.67 1.63 2nzzA19 ARG 1 HG3 -0.02 -0.00 0.06 -0.04 1.67 1.67 2nzzA19 ARG 1 HD2 -0.01 0.02 0.02 -0.04 3.22 3.21 2nzzA19 ARG 1 HD3 -0.02 0.01 0.01 -0.04 3.22 3.19 2nzzA19 GLN 2 H -0.04 0.08 0.10 -0.55 8.47 8.06 2nzzA19 GLN 2 HA -0.08 -0.05 0.36 -0.75 4.36 3.84 2nzzA19 GLN 2 HB2 -0.06 0.33 -0.05 -0.04 2.15 2.33 2nzzA19 GLN 2 HB3 -0.12 -0.05 0.22 -0.04 2.02 2.03 2nzzA19 GLN 2 HG2 -0.07 -0.05 0.03 -0.04 2.40 2.28 2nzzA19 GLN 2 HG3 -0.05 0.04 -0.15 -0.04 2.39 2.19 2nzzA19 GLN 2 HE21 -0.06 -0.01 -0.01 -0.04 6.97 6.85 2nzzA19 GLN 2 HE22 -0.06 0.02 -0.01 -0.04 7.69 7.60 2nzzA19 ILE 3 H -0.03 0.12 -0.03 -0.55 8.25 7.76 2nzzA19 ILE 3 HA 0.03 0.27 0.72 -0.75 4.18 4.45 2nzzA19 ILE 3 HB 0.04 -0.01 0.02 -0.04 1.89 1.90 2nzzA19 ILE 3 HG12 0.02 0.09 -0.06 -0.04 1.49 1.50 2nzzA19 ILE 3 HG13 0.01 0.06 -0.42 -0.04 1.21 0.82 2nzzA19 ILE 3 HG23 0.16 0.02 0.05 -0.04 0.93 1.13 2nzzA19 ILE 3 HD13 -0.03 -0.02 -0.01 -0.04 0.88 0.78 2nzzA19 LYS 4 H -0.06 0.11 -0.26 -0.55 8.42 7.65 2nzzA19 LYS 4 HA 0.15 0.10 0.73 -0.75 4.32 4.55 2nzzA19 LYS 4 HB2 -0.07 0.09 -0.02 -0.04 1.87 1.83 2nzzA19 LYS 4 HB3 -0.00 0.05 0.03 -0.04 1.79 1.83 2nzzA19 LYS 4 HG2 -0.04 -0.19 -0.03 -0.04 1.46 1.16 2nzzA19 LYS 4 HG3 -0.07 0.09 -0.03 -0.04 1.46 1.42 2nzzA19 LYS 4 HD2 -0.05 0.08 -0.08 -0.04 1.69 1.60 2nzzA19 LYS 4 HD3 0.04 -0.00 -0.12 -0.04 1.68 1.55 2nzzA19 LYS 4 HE2 -0.19 0.10 -0.17 -0.04 2.99 2.69 2nzzA19 LYS 4 HE3 -0.02 -0.32 -0.45 -0.04 2.99 2.16 2nzzA19 ILE 5 H -0.27 0.24 -0.52 -0.55 8.25 7.15 2nzzA19 ILE 5 HA -0.38 0.15 0.37 -0.75 4.18 3.57 2nzzA19 ILE 5 HB -1.18 0.06 0.01 -0.04 1.89 0.74 2nzzA19 ILE 5 HG12 -0.31 -0.03 -0.02 -0.04 1.49 1.10 2nzzA19 ILE 5 HG13 -0.29 -0.11 -0.07 -0.04 1.21 0.70 2nzzA19 ILE 5 HG23 -1.29 0.01 0.06 -0.04 0.93 -0.33 2nzzA19 ILE 5 HD13 -0.27 0.07 0.09 -0.04 0.88 0.73 2nzzA19 TRP 6 H -0.03 -0.09 -0.54 -0.55 7.97 6.76 2nzzA19 TRP 6 HA 0.03 0.28 0.83 -0.75 4.62 5.00 2nzzA19 TRP 6 HB2 -0.04 0.02 0.01 -0.04 3.23 3.17 2nzzA19 TRP 6 HB3 -0.05 0.03 0.01 -0.04 3.23 3.18 2nzzA19 TRP 6 HD1 0.03 0.02 -0.04 -0.04 7.22 7.19 2nzzA19 TRP 6 HE1 0.02 0.04 -0.04 -0.04 10.20 10.18 2nzzA19 TRP 6 HE3 0.01 -0.06 0.17 -0.04 7.59 7.67 2nzzA19 TRP 6 HZ2 0.01 0.00 -0.02 -0.04 7.44 7.39 2nzzA19 TRP 6 HZ3 0.01 -0.02 0.03 -0.04 7.13 7.11 2nzzA19 TRP 6 HH2 0.01 -0.01 -0.00 -0.04 7.19 7.14 2nzzA19 PHE 7 H 0.36 0.21 0.09 -0.55 8.34 8.44 2nzzA19 PHE 7 HA 0.18 0.09 0.43 -0.75 4.62 4.57 2nzzA19 PHE 7 HB2 0.09 0.15 0.28 -0.04 3.15 3.63 2nzzA19 PHE 7 HB3 0.13 0.01 0.04 -0.04 3.06 3.20 2nzzA19 PHE 7 HD2 0.11 0.09 0.13 -0.04 7.28 7.57 2nzzA19 PHE 7 HE2 0.07 0.01 0.03 -0.04 7.38 7.45 2nzzA19 PHE 7 HZ 0.05 0.02 0.01 -0.04 7.32 7.36 2nzzA19 GLN 8 H 0.20 0.15 -0.90 -0.55 8.47 7.37 2nzzA19 GLN 8 HA 0.32 0.09 0.90 -0.75 4.36 4.92 2nzzA19 GLN 8 HB2 0.06 -0.10 0.04 -0.04 2.15 2.11 2nzzA19 GLN 8 HB3 0.03 0.12 0.11 -0.04 2.02 2.25 2nzzA19 GLN 8 HG2 0.15 -0.06 0.03 -0.04 2.40 2.48 2nzzA19 GLN 8 HG3 -0.15 -0.02 -0.02 -0.04 2.39 2.17 2nzzA19 GLN 8 HE21 -0.54 -0.01 -0.02 -0.04 6.97 6.35 2nzzA19 GLN 8 HE22 -0.22 0.01 -0.01 -0.04 7.69 7.43 2nzzA19 ASN 9 H 0.22 0.36 -0.23 -0.55 8.53 8.33 2nzzA19 ASN 9 HA 0.13 0.26 0.86 -0.75 4.76 5.25 2nzzA19 ASN 9 HB2 0.26 0.17 0.12 -0.04 2.88 3.39 2nzzA19 ASN 9 HB3 0.16 -0.03 -0.01 -0.04 2.79 2.88 2nzzA19 ASN 9 HD21 0.13 -0.08 -0.34 -0.04 7.03 6.70 2nzzA19 ASN 9 HD22 0.15 -0.01 -0.00 -0.04 7.74 7.84 2nzzA19 ARG 10 H 0.23 -0.12 -0.03 -0.55 8.46 7.99 2nzzA19 ARG 10 HA 0.04 0.30 0.86 -0.75 4.34 4.80 2nzzA19 ARG 10 HB2 0.44 0.01 -0.02 -0.04 1.90 2.29 2nzzA19 ARG 10 HB3 0.18 0.05 0.05 -0.04 1.80 2.04 2nzzA19 ARG 10 HG2 0.13 0.05 -0.09 -0.04 1.67 1.72 2nzzA19 ARG 10 HG3 0.13 0.04 -0.74 -0.04 1.67 1.06 2nzzA19 ARG 10 HD2 0.21 -0.16 0.05 -0.04 3.22 3.28 2nzzA19 ARG 10 HD3 0.13 0.03 -0.02 -0.04 3.22 3.32 2nzzA19 ARG 11 H 0.36 0.15 0.11 -0.55 8.46 8.53 2nzzA19 ARG 11 HA 0.64 0.06 0.37 -0.75 4.34 4.66 2nzzA19 ARG 11 HB2 0.38 0.30 0.30 -0.04 1.90 2.84 2nzzA19 ARG 11 HB3 0.33 0.01 -0.01 -0.04 1.80 2.09 2nzzA19 ARG 11 HG2 0.04 -0.02 0.11 -0.04 1.67 1.76 2nzzA19 ARG 11 HG3 0.10 0.04 0.08 -0.04 1.67 1.84 2nzzA19 ARG 11 HD2 -0.60 -0.04 -0.01 -0.04 3.22 2.53 2nzzA19 ARG 11 HD3 -0.58 0.02 0.12 -0.04 3.22 2.75 2nzzA19 MET 12 H 0.27 -0.03 -0.94 -0.55 8.47 7.22 2nzzA19 MET 12 HA 0.35 0.12 0.29 -0.75 4.52 4.53 2nzzA19 MET 12 HB2 0.23 0.01 -0.15 -0.04 2.15 2.21 2nzzA19 MET 12 HB3 0.11 0.07 -0.23 -0.04 2.03 1.93 2nzzA19 MET 12 HG2 0.09 0.02 -0.02 -0.04 2.63 2.68 2nzzA19 MET 12 HG3 0.18 -0.05 0.04 -0.04 2.56 2.68 2nzzA19 MET 12 HE3 0.03 0.02 -0.00 -0.04 2.10 2.11 2nzzA19 LYS 13 H 0.03 0.53 -0.55 -0.55 8.42 7.88 2nzzA19 LYS 13 HA -0.18 0.12 0.67 -0.75 4.32 4.17 2nzzA19 LYS 13 HB2 -0.51 0.08 0.11 -0.04 1.87 1.52 2nzzA19 LYS 13 HB3 -1.55 -0.08 0.10 -0.04 1.79 0.22 2nzzA19 LYS 13 HG2 -0.69 -0.03 -0.03 -0.04 1.46 0.67 2nzzA19 LYS 13 HG3 -0.36 -0.03 0.04 -0.04 1.46 1.07 2nzzA19 LYS 13 HD2 -0.29 0.02 0.02 -0.04 1.69 1.40 2nzzA19 LYS 13 HD3 -0.25 -0.02 0.01 -0.04 1.68 1.38 2nzzA19 LYS 13 HE2 -0.14 0.03 -0.07 -0.04 2.99 2.77 2nzzA19 LYS 13 HE3 -0.11 0.01 -0.02 -0.04 2.99 2.84 2nzzA19 TRP 14 H 0.13 0.14 -0.01 -0.55 7.97 7.68 2nzzA19 TRP 14 HA -0.01 0.05 0.45 -0.75 4.62 4.36 2nzzA19 TRP 14 HB2 -0.07 0.03 0.26 -0.04 3.23 3.40 2nzzA19 TRP 14 HB3 -0.04 -0.02 0.17 -0.04 3.23 3.31 2nzzA19 TRP 14 HD1 -0.01 0.01 0.02 -0.04 7.22 7.20 2nzzA19 TRP 14 HE1 -0.01 0.01 -0.00 -0.04 10.20 10.16 2nzzA19 TRP 14 HE3 -0.05 0.08 0.10 -0.04 7.59 7.68 2nzzA19 TRP 14 HZ2 -0.00 0.02 -0.02 -0.04 7.44 7.40 2nzzA19 TRP 14 HZ3 0.02 -0.22 -0.75 -0.04 7.13 6.13 2nzzA19 TRP 14 HH2 0.01 -0.02 -0.07 -0.04 7.19 7.07 2nzzA19 LYS 15 H 0.03 0.84 0.11 -0.55 8.42 8.84 2nzzA19 LYS 15 HA 0.06 0.07 0.36 -0.75 4.32 4.05 2nzzA19 LYS 15 HB2 0.08 0.04 -0.26 -0.04 1.87 1.68 2nzzA19 LYS 15 HB3 0.07 -0.11 0.09 -0.04 1.79 1.81 2nzzA19 LYS 15 HG2 0.05 0.01 0.03 -0.04 1.46 1.51 2nzzA19 LYS 15 HG3 0.06 -0.10 0.14 -0.04 1.46 1.51 2nzzA19 LYS 15 HD2 0.03 0.03 0.06 -0.04 1.69 1.77 2nzzA19 LYS 15 HD3 0.04 0.06 0.06 -0.04 1.68 1.79 2nzzA19 LYS 15 HE2 0.04 -0.02 -0.00 -0.04 2.99 2.96 2nzzA19 LYS 15 HE3 0.03 0.02 0.01 -0.04 2.99 3.02 2nzzA19 LYS 16 H 0.10 0.18 0.11 -0.55 8.42 8.26 2nzzA19 LYS 16 HA 0.36 0.20 0.55 -0.75 4.32 4.68 2nzzA19 LYS 16 HB2 0.11 0.00 0.07 -0.04 1.87 2.01 2nzzA19 LYS 16 HB3 0.18 0.02 0.14 -0.04 1.79 2.08 2nzzA19 LYS 16 HG2 0.12 0.02 0.02 -0.04 1.46 1.59 2nzzA19 LYS 16 HG3 0.14 0.09 -0.11 -0.04 1.46 1.54 2nzzA19 LYS 16 HD2 0.06 -0.08 0.06 -0.04 1.69 1.70 2nzzA19 LYS 16 HD3 0.06 -0.01 0.03 -0.04 1.68 1.72 2nzzA19 LYS 16 HE2 0.05 0.06 0.02 -0.04 2.99 3.08 2nzzA19 LYS 16 HE3 0.03 0.03 0.04 -0.04 2.99 3.04 2nzzA19 ARG 17 H 0.10 0.05 -0.38 -0.55 8.46 7.68 2nzzA19 ARG 17 HA 0.14 0.23 0.69 -0.75 4.34 4.64 2nzzA19 ARG 17 HB2 0.06 0.05 -0.03 -0.04 1.90 1.94 2nzzA19 ARG 17 HB3 0.06 0.02 0.08 -0.04 1.80 1.92 2nzzA19 ARG 17 HG2 0.08 -0.09 -0.13 -0.04 1.67 1.49 2nzzA19 ARG 17 HG3 0.06 0.02 0.01 -0.04 1.67 1.72 2nzzA19 ARG 17 HD2 0.05 0.01 -0.00 -0.04 3.22 3.24 2nzzA19 ARG 17 HD3 0.05 0.04 -0.03 -0.04 3.22 3.23 2nzzA19 VAL 18 H 0.01 0.40 -0.27 -0.55 8.24 7.83 2nzzA19 VAL 18 HA -0.03 0.00 0.39 -0.75 4.13 3.74 2nzzA19 VAL 18 HB -0.04 0.41 0.27 -0.04 2.12 2.71 2nzzA19 VAL 18 HG13 -0.71 0.03 0.06 -0.04 0.97 0.30 2nzzA19 VAL 18 HG23 -0.21 -0.05 0.01 -0.04 0.95 0.67 2nzzA19 PHE 19 H -0.40 0.24 -0.29 -0.55 8.34 7.33 2nzzA19 PHE 19 HA 0.03 0.02 0.25 -0.75 4.62 4.16 2nzzA19 PHE 19 HB2 0.03 0.09 -0.11 -0.04 3.15 3.11 2nzzA19 PHE 19 HB3 0.02 0.01 0.01 -0.04 3.06 3.05 2nzzA19 PHE 19 HD2 0.05 0.15 -0.06 -0.04 7.28 7.37 2nzzA19 PHE 19 HE2 0.10 0.01 -0.05 -0.04 7.38 7.39 2nzzA19 PHE 19 HZ 0.12 -0.13 -0.31 -0.04 7.32 6.96 2nzzA19 ASN 20 H 0.13 0.43 -0.92 -0.55 8.53 7.62 2nzzA19 ASN 20 HA 0.06 0.08 0.45 -0.75 4.76 4.60 2nzzA19 ASN 20 HB2 0.08 -0.07 0.17 -0.04 2.88 3.02 2nzzA19 ASN 20 HB3 0.05 -0.05 0.14 -0.04 2.79 2.89 2nzzA19 ASN 20 HD21 0.04 -0.04 0.02 -0.04 7.03 7.01 2nzzA19 ASN 20 HD22 0.02 -0.00 -0.01 -0.04 7.74 7.71 2nzzA19 ASP 21 H 0.04 0.33 0.13 -0.55 8.40 8.34 2nzzA19 ASP 21 HA -0.03 0.10 0.35 -0.75 4.63 4.29 2nzzA19 ASP 21 HB2 0.19 -0.12 -0.02 -0.04 2.71 2.72 2nzzA19 ASP 21 HB3 0.07 0.01 0.07 -0.04 2.70 2.81 2nzzA19 ALA 22 H 0.03 0.88 -0.09 -0.55 8.40 8.68 2nzzA19 ALA 22 HA 0.14 -0.23 0.38 -0.75 4.34 3.88 2nzzA19 ALA 22 HB3 0.01 0.04 -0.04 -0.04 1.41 1.38 2nzzA19 ARG 23 H -0.02 0.34 -1.09 -0.55 8.46 7.14 2nzzA19 ARG 23 HA -0.02 0.08 0.64 -0.75 4.34 4.29 2nzzA19 ARG 23 HB2 0.02 0.21 0.18 -0.04 1.90 2.27 2nzzA19 ARG 23 HB3 -0.03 0.05 0.27 -0.04 1.80 2.05 2nzzA19 ARG 23 HG2 -0.00 -0.04 0.03 -0.04 1.67 1.61 2nzzA19 ARG 23 HG3 -0.00 -0.05 0.06 -0.04 1.67 1.63 2nzzA19 ARG 23 HD2 -0.03 -0.01 0.12 -0.04 3.22 3.27 2nzzA19 ARG 23 HD3 -0.03 0.05 -0.09 -0.04 3.22 3.10 2nzzA19 ASP 24 H -0.19 0.09 -0.61 -0.55 8.40 7.14 2nzzA19 ASP 24 HA -0.20 0.25 0.97 -0.75 4.63 4.90 2nzzA19 ASP 24 HB2 -2.14 0.10 0.15 -0.04 2.71 0.78 2nzzA19 ASP 24 HB3 -0.81 -0.09 0.01 -0.04 2.70 1.78 2nzzA19 ILE 25 H 0.24 -0.11 0.09 -0.55 8.25 7.92 2nzzA19 ILE 25 HA 0.08 0.27 0.79 -0.75 4.18 4.56 2nzzA19 ILE 25 HB 0.26 -0.25 -0.00 -0.04 1.89 1.86 2nzzA19 ILE 25 HG12 0.15 -0.20 -0.68 -0.04 1.49 0.72 2nzzA19 ILE 25 HG13 0.16 0.07 -0.23 -0.04 1.21 1.16 2nzzA19 ILE 25 HG23 0.06 0.03 -0.03 -0.04 0.93 0.94 2nzzA19 ILE 25 HD13 0.03 0.03 -0.01 -0.04 0.88 0.90 2nzzA19 ILE 26 H 0.46 -0.11 0.05 -0.55 8.25 8.09 2nzzA19 ILE 26 HA 0.07 0.23 0.50 -0.75 4.18 4.22 2nzzA19 ILE 26 HB -0.03 -0.12 -0.07 -0.04 1.89 1.63 2nzzA19 ILE 26 HG12 0.02 0.16 -0.16 -0.04 1.49 1.48 2nzzA19 ILE 26 HG13 -0.01 -0.04 0.03 -0.04 1.21 1.15 2nzzA19 ILE 26 HG23 -0.07 0.00 0.05 -0.04 0.93 0.88 2nzzA19 ILE 26 HD13 0.01 0.04 0.19 -0.04 0.88 1.08 2nzzA19 GLN 27 H 0.33 0.24 0.08 -0.55 8.47 8.57 2nzzA19 GLN 27 HA 0.26 0.06 0.17 -0.75 4.36 4.10 2nzzA19 GLN 27 HB2 0.03 0.00 0.05 -0.04 2.15 2.19 2nzzA19 GLN 27 HB3 -0.06 0.06 -0.11 -0.04 2.02 1.87 2nzzA19 GLN 27 HG2 -0.11 0.03 0.17 -0.04 2.40 2.46 2nzzA19 GLN 27 HG3 -0.04 -0.02 0.06 -0.04 2.39 2.35 2nzzA19 GLN 27 HE21 -0.09 0.00 0.04 -0.04 6.97 6.88 2nzzA19 GLN 27 HE22 -0.12 0.03 0.06 -0.04 7.69 7.61 2nzzA19 ARG 28 H -1.45 -0.24 -0.51 -0.55 8.46 5.71 2nzzA19 ARG 28 HA -0.23 0.07 0.43 -0.75 4.34 3.86 2nzzA19 ARG 28 HB2 -0.15 0.10 0.24 -0.04 1.90 2.05 2nzzA19 ARG 28 HB3 -0.20 0.35 -0.09 -0.04 1.80 1.82 2nzzA19 ARG 28 HG2 -0.15 -0.11 -0.01 -0.04 1.67 1.36 2nzzA19 ARG 28 HG3 -0.13 -0.07 -0.40 -0.04 1.67 1.03 2nzzA19 ARG 28 HD2 -0.11 0.00 0.00 -0.04 3.22 3.07 2nzzA19 ARG 28 HD3 -0.12 0.04 0.00 -0.04 3.22 3.10 2nzzA19 MET 29 H -0.24 0.29 0.05 -0.55 8.47 8.03 2nzzA19 MET 29 HA -0.05 0.11 0.28 -0.75 4.52 4.10 2nzzA19 MET 29 HB2 0.06 0.01 -0.09 -0.04 2.15 2.09 2nzzA19 MET 29 HB3 -0.00 0.10 0.09 -0.04 2.03 2.17 2nzzA19 MET 29 HG2 -0.10 0.06 0.10 -0.04 2.63 2.65 2nzzA19 MET 29 HG3 -0.10 -0.27 0.03 -0.04 2.56 2.18 2nzzA19 MET 29 HE3 -0.04 0.01 -0.00 -0.04 2.10 2.03 2nzzA19 HIS 30 H -0.61 -0.39 -1.17 -0.55 8.41 5.70 2nzzA19 HIS 30 HA 0.02 0.10 0.41 -0.75 4.63 4.40 2nzzA19 HIS 30 HB2 0.01 0.03 -0.06 -0.04 3.26 3.20 2nzzA19 HIS 30 HB3 0.01 0.08 0.06 -0.04 3.20 3.30 2nzzA19 HIS 30 HD2 0.00 0.22 -0.12 -0.04 6.97 7.03 2nzzA19 HIS 30 HE1 -0.02 -0.01 -0.03 -0.04 7.75 7.66 2nzzA19 LEU 31 H -0.02 1.08 0.11 -0.55 8.37 8.99 2nzzA19 LEU 31 HA 0.06 0.12 0.57 -0.75 4.35 4.35 2nzzA19 LEU 31 HB2 0.00 0.11 0.11 -0.04 1.64 1.83 2nzzA19 LEU 31 HB3 0.05 -0.35 0.21 -0.04 1.64 1.50 2nzzA19 LEU 31 HG 0.03 -0.01 -0.01 -0.04 1.64 1.61 2nzzA19 LEU 31 HD13 0.02 -0.00 0.03 -0.04 0.93 0.93 2nzzA19 LEU 31 HD23 0.05 0.01 -0.04 -0.04 0.89 0.87 2nzzA19 ARG 32 H 0.07 -0.17 0.21 -0.55 8.46 8.03 2nzzA19 ARG 32 HA 0.29 0.08 0.31 -0.75 4.34 4.26 2nzzA19 ARG 32 HB2 -0.01 0.01 0.19 -0.04 1.90 2.05 2nzzA19 ARG 32 HB3 0.06 0.35 -0.31 -0.04 1.80 1.85 2nzzA19 ARG 32 HG2 -0.09 -0.07 0.04 -0.04 1.67 1.52 2nzzA19 ARG 32 HG3 -0.02 0.07 -0.06 -0.04 1.67 1.62 2nzzA19 ARG 32 HD2 0.02 -0.19 -0.16 -0.04 3.22 2.86 2nzzA19 ARG 32 HD3 -0.02 -0.05 -0.62 -0.04 3.22 2.50 2nzzA19 GLN 33 H 0.08 0.03 0.21 -0.55 8.47 8.24 2nzzA19 GLN 33 HA -0.02 0.19 0.50 -0.75 4.36 4.28 2nzzA19 GLN 33 HB2 0.04 -0.01 0.14 -0.04 2.15 2.28 2nzzA19 GLN 33 HB3 0.02 0.06 0.12 -0.04 2.02 2.18 2nzzA19 GLN 33 HG2 0.02 0.06 0.06 -0.04 2.40 2.49 2nzzA19 GLN 33 HG3 0.00 0.06 0.07 -0.04 2.39 2.48 2nzzA19 GLN 33 HE21 0.03 0.03 0.03 -0.04 6.97 7.02 2nzzA19 GLN 33 HE22 0.02 0.05 0.03 -0.04 7.69 7.74 2nzzA19 TYR 34 H 0.22 0.03 -0.55 -0.55 8.29 7.44 2nzzA19 TYR 34 HA -0.01 0.11 0.53 -0.75 4.56 4.44 2nzzA19 TYR 34 HB2 -0.01 0.05 0.07 -0.04 3.06 3.13 2nzzA19 TYR 34 HB3 -0.01 -0.06 0.00 -0.04 2.98 2.87 2nzzA19 TYR 34 HD2 -0.01 -0.08 -0.12 -0.04 7.15 6.89 2nzzA19 TYR 34 HE2 -0.01 0.06 -0.06 -0.04 6.85 6.80 2nzzA19 GLU 35 H -0.36 0.36 -0.44 -0.55 8.60 7.61 2nzzA19 GLU 35 HA -0.48 0.14 0.46 -0.75 4.29 3.66 2nzzA19 GLU 35 HB2 -0.41 0.19 0.15 -0.04 2.09 1.99 2nzzA19 GLU 35 HB3 -0.20 -0.00 -0.04 -0.04 1.99 1.71 2nzzA19 GLU 35 HG2 -0.24 0.03 0.09 -0.04 2.34 2.18 2nzzA19 GLU 35 HG3 -0.41 -0.03 0.03 -0.04 2.34 1.88 2nzzA19 LEU 36 H -0.09 0.14 -0.38 -0.55 8.37 7.49 2nzzA19 LEU 36 HA -0.05 0.12 0.53 -0.75 4.35 4.20 2nzzA19 LEU 36 HB2 -0.02 -0.02 0.06 -0.04 1.64 1.62 2nzzA19 LEU 36 HB3 -0.04 -0.03 0.09 -0.04 1.64 1.62 2nzzA19 LEU 36 HG -0.01 -0.08 0.02 -0.04 1.64 1.53 2nzzA19 LEU 36 HD13 -0.00 -0.02 -0.21 -0.04 0.93 0.66 2nzzA19 LEU 36 HD23 -0.00 0.01 0.08 -0.04 0.89 0.94 2nzzA19 LEU 37 H -0.01 0.02 -0.31 -0.55 8.37 7.53 2nzzA19 LEU 37 HA 0.01 0.03 0.10 -0.75 4.35 3.74 2nzzA19 LEU 37 HB2 0.04 -0.03 0.05 -0.04 1.64 1.65 2nzzA19 LEU 37 HB3 0.06 -0.03 0.08 -0.04 1.64 1.71 2nzzA19 LEU 37 HG 0.05 0.11 -0.04 -0.04 1.64 1.71 2nzzA19 LEU 37 HD13 0.03 -0.01 0.00 -0.04 0.93 0.91 2nzzA19 LEU 37 HD23 0.14 -0.00 0.04 -0.04 0.89 1.03