============================================================================= 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 18.055 -7.479 15.429 -99.200 -91.000 TRP6 6 1.020 17.599 -9.608 16.307 -99.200 -91.000 PHE 7 1.000 24.255 -11.856 14.211 -99.200 -91.000 TRP 14 1.040 30.071 0.554 7.213 -99.200 -91.000 TRP6 14 1.020 28.867 -1.374 7.801 -99.200 -91.000 PHE 19 1.000 24.087 7.177 2.646 -99.200 -91.000 HIS 30 0.900 12.684 7.211 -5.392 -99.200 -91.000 TYR 34 0.840 4.969 -2.250 -9.157 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2nzzA10 ARG 1 HA -0.03 -0.07 0.13 -0.75 4.34 3.62 2nzzA10 ARG 1 HB2 -0.03 -0.14 0.10 -0.04 1.90 1.79 2nzzA10 ARG 1 HB3 -0.02 0.03 0.05 -0.04 1.80 1.82 2nzzA10 ARG 1 HG2 -0.02 0.02 -0.06 -0.04 1.67 1.57 2nzzA10 ARG 1 HG3 -0.04 0.01 -0.34 -0.04 1.67 1.27 2nzzA10 ARG 1 HD2 -0.02 0.02 -0.04 -0.04 3.22 3.13 2nzzA10 ARG 1 HD3 -0.02 -0.03 -0.02 -0.04 3.22 3.11 2nzzA10 GLN 2 H -0.06 0.08 0.09 -0.55 8.47 8.03 2nzzA10 GLN 2 HA -0.12 -0.06 0.36 -0.75 4.36 3.78 2nzzA10 GLN 2 HB2 -0.06 0.29 -0.17 -0.04 2.15 2.17 2nzzA10 GLN 2 HB3 -0.10 -0.04 0.22 -0.04 2.02 2.06 2nzzA10 GLN 2 HG2 -0.08 -0.04 0.04 -0.04 2.40 2.28 2nzzA10 GLN 2 HG3 -0.05 0.01 -0.10 -0.04 2.39 2.20 2nzzA10 GLN 2 HE21 -0.03 0.01 -0.06 -0.04 6.97 6.85 2nzzA10 GLN 2 HE22 -0.03 0.00 -0.02 -0.04 7.69 7.60 2nzzA10 ILE 3 H -0.12 0.10 -0.05 -0.55 8.25 7.62 2nzzA10 ILE 3 HA -0.15 0.28 0.65 -0.75 4.18 4.20 2nzzA10 ILE 3 HB -0.01 -0.00 -0.01 -0.04 1.89 1.82 2nzzA10 ILE 3 HG12 -0.01 0.08 -0.08 -0.04 1.49 1.45 2nzzA10 ILE 3 HG13 -0.05 0.05 -0.44 -0.04 1.21 0.74 2nzzA10 ILE 3 HG23 0.01 0.02 0.02 -0.04 0.93 0.94 2nzzA10 ILE 3 HD13 -0.02 -0.03 -0.02 -0.04 0.88 0.77 2nzzA10 LYS 4 H -0.39 0.04 -0.27 -0.55 8.42 7.25 2nzzA10 LYS 4 HA -2.10 0.21 0.66 -0.75 4.32 2.33 2nzzA10 LYS 4 HB2 -0.68 0.05 0.13 -0.04 1.87 1.33 2nzzA10 LYS 4 HB3 -0.30 -0.02 0.04 -0.04 1.79 1.48 2nzzA10 LYS 4 HG2 -0.39 -0.00 -0.21 -0.04 1.46 0.81 2nzzA10 LYS 4 HG3 -0.36 0.03 -0.09 -0.04 1.46 1.01 2nzzA10 LYS 4 HD2 -0.12 -0.01 0.01 -0.04 1.69 1.52 2nzzA10 LYS 4 HD3 -0.14 -0.01 -0.01 -0.04 1.68 1.48 2nzzA10 LYS 4 HE2 -0.09 0.02 -0.02 -0.04 2.99 2.86 2nzzA10 LYS 4 HE3 -0.05 0.01 0.00 -0.04 2.99 2.92 2nzzA10 ILE 5 H -0.53 0.23 -0.67 -0.55 8.25 6.73 2nzzA10 ILE 5 HA -0.25 0.16 0.61 -0.75 4.18 3.95 2nzzA10 ILE 5 HB -0.13 0.15 0.04 -0.04 1.89 1.91 2nzzA10 ILE 5 HG12 -0.26 -0.23 -0.18 -0.04 1.49 0.77 2nzzA10 ILE 5 HG13 -0.12 0.12 0.01 -0.04 1.21 1.18 2nzzA10 ILE 5 HG23 -0.02 -0.01 -0.07 -0.04 0.93 0.79 2nzzA10 ILE 5 HD13 -0.13 0.01 -0.10 -0.04 0.88 0.61 2nzzA10 TRP 6 H -0.74 0.35 -0.76 -0.55 7.97 6.28 2nzzA10 TRP 6 HA 0.06 0.11 0.27 -0.75 4.62 4.30 2nzzA10 TRP 6 HB2 0.18 0.01 -0.05 -0.04 3.23 3.34 2nzzA10 TRP 6 HB3 0.05 0.03 0.07 -0.04 3.23 3.33 2nzzA10 TRP 6 HD1 0.04 -0.00 0.03 -0.04 7.22 7.24 2nzzA10 TRP 6 HE1 0.03 -0.02 0.03 -0.04 10.20 10.20 2nzzA10 TRP 6 HE3 0.25 -0.09 0.02 -0.04 7.59 7.73 2nzzA10 TRP 6 HZ2 0.03 -0.02 0.02 -0.04 7.44 7.42 2nzzA10 TRP 6 HZ3 0.03 -0.04 0.07 -0.04 7.13 7.15 2nzzA10 TRP 6 HH2 0.02 -0.03 0.05 -0.04 7.19 7.19 2nzzA10 PHE 7 H 0.48 0.07 -0.70 -0.55 8.34 7.63 2nzzA10 PHE 7 HA 0.14 0.13 0.55 -0.75 4.62 4.70 2nzzA10 PHE 7 HB2 0.10 -0.01 0.01 -0.04 3.15 3.21 2nzzA10 PHE 7 HB3 0.08 0.03 0.16 -0.04 3.06 3.28 2nzzA10 PHE 7 HD2 0.23 -0.04 -0.04 -0.04 7.28 7.39 2nzzA10 PHE 7 HE2 0.10 0.01 -0.02 -0.04 7.38 7.43 2nzzA10 PHE 7 HZ 0.07 0.01 -0.02 -0.04 7.32 7.34 2nzzA10 GLN 8 H 0.13 0.32 -0.65 -0.55 8.47 7.72 2nzzA10 GLN 8 HA 0.09 0.02 0.46 -0.75 4.36 4.17 2nzzA10 GLN 8 HB2 0.07 0.02 -0.32 -0.04 2.15 1.88 2nzzA10 GLN 8 HB3 0.02 0.05 0.07 -0.04 2.02 2.11 2nzzA10 GLN 8 HG2 0.03 -0.05 0.18 -0.04 2.40 2.52 2nzzA10 GLN 8 HG3 0.06 0.02 0.16 -0.04 2.39 2.58 2nzzA10 GLN 8 HE21 0.02 -0.03 0.05 -0.04 6.97 6.97 2nzzA10 GLN 8 HE22 0.01 -0.00 0.03 -0.04 7.69 7.68 2nzzA10 ASN 9 H 0.09 0.25 -0.05 -0.55 8.53 8.27 2nzzA10 ASN 9 HA 0.03 0.18 0.82 -0.75 4.76 5.04 2nzzA10 ASN 9 HB2 0.06 -0.01 -0.00 -0.04 2.88 2.89 2nzzA10 ASN 9 HB3 0.04 0.00 0.21 -0.04 2.79 3.00 2nzzA10 ASN 9 HD21 -0.01 0.02 -0.65 -0.04 7.03 6.35 2nzzA10 ASN 9 HD22 -0.04 0.06 -0.10 -0.04 7.74 7.61 2nzzA10 ARG 10 H 0.11 -0.03 0.02 -0.55 8.46 8.00 2nzzA10 ARG 10 HA -0.06 0.33 1.01 -0.75 4.34 4.87 2nzzA10 ARG 10 HB2 0.33 0.03 0.06 -0.04 1.90 2.27 2nzzA10 ARG 10 HB3 0.13 0.12 -0.04 -0.04 1.80 1.97 2nzzA10 ARG 10 HG2 0.49 0.02 -0.15 -0.04 1.67 1.99 2nzzA10 ARG 10 HG3 0.32 0.07 -0.05 -0.04 1.67 1.97 2nzzA10 ARG 10 HD2 0.11 0.14 -0.11 -0.04 3.22 3.32 2nzzA10 ARG 10 HD3 0.12 -0.18 -0.03 -0.04 3.22 3.09 2nzzA10 ARG 11 H 0.20 0.04 0.08 -0.55 8.46 8.22 2nzzA10 ARG 11 HA 0.66 0.10 0.35 -0.75 4.34 4.69 2nzzA10 ARG 11 HB2 0.17 0.04 0.09 -0.04 1.90 2.16 2nzzA10 ARG 11 HB3 0.11 0.04 0.00 -0.04 1.80 1.91 2nzzA10 ARG 11 HG2 0.09 0.01 -0.14 -0.04 1.67 1.59 2nzzA10 ARG 11 HG3 0.19 0.01 0.10 -0.04 1.67 1.94 2nzzA10 ARG 11 HD2 0.07 0.01 0.01 -0.04 3.22 3.26 2nzzA10 ARG 11 HD3 0.05 0.02 -0.02 -0.04 3.22 3.23 2nzzA10 MET 12 H 0.01 0.00 -0.83 -0.55 8.47 7.11 2nzzA10 MET 12 HA -0.04 0.10 0.38 -0.75 4.52 4.20 2nzzA10 MET 12 HB2 -0.03 -0.05 -0.14 -0.04 2.15 1.89 2nzzA10 MET 12 HB3 -0.06 0.07 -0.04 -0.04 2.03 1.95 2nzzA10 MET 12 HG2 -0.06 -0.02 0.02 -0.04 2.63 2.53 2nzzA10 MET 12 HG3 -0.02 -0.02 -0.08 -0.04 2.56 2.40 2nzzA10 MET 12 HE3 -0.02 0.00 -0.01 -0.04 2.10 2.03 2nzzA10 LYS 13 H -0.27 0.38 -0.60 -0.55 8.42 7.37 2nzzA10 LYS 13 HA -0.25 0.16 0.77 -0.75 4.32 4.24 2nzzA10 LYS 13 HB2 -0.84 0.10 0.14 -0.04 1.87 1.23 2nzzA10 LYS 13 HB3 -2.12 -0.08 0.13 -0.04 1.79 -0.32 2nzzA10 LYS 13 HG2 -0.69 -0.02 -0.01 -0.04 1.46 0.69 2nzzA10 LYS 13 HG3 -0.34 0.00 0.06 -0.04 1.46 1.15 2nzzA10 LYS 13 HD2 -0.42 0.00 0.04 -0.04 1.69 1.28 2nzzA10 LYS 13 HD3 -0.25 -0.01 0.02 -0.04 1.68 1.39 2nzzA10 LYS 13 HE2 -0.21 -0.01 -0.10 -0.04 2.99 2.63 2nzzA10 LYS 13 HE3 -0.14 0.02 -0.00 -0.04 2.99 2.83 2nzzA10 TRP 14 H -0.28 0.15 0.01 -0.55 7.97 7.30 2nzzA10 TRP 14 HA 0.08 0.13 0.49 -0.75 4.62 4.57 2nzzA10 TRP 14 HB2 0.01 0.00 0.22 -0.04 3.23 3.43 2nzzA10 TRP 14 HB3 0.03 0.02 0.12 -0.04 3.23 3.36 2nzzA10 TRP 14 HD1 0.03 0.02 -0.01 -0.04 7.22 7.22 2nzzA10 TRP 14 HE1 0.01 0.02 -0.01 -0.04 10.20 10.18 2nzzA10 TRP 14 HE3 0.00 0.02 0.05 -0.04 7.59 7.62 2nzzA10 TRP 14 HZ2 -0.00 0.02 -0.01 -0.04 7.44 7.41 2nzzA10 TRP 14 HZ3 0.00 -0.24 -0.72 -0.04 7.13 6.13 2nzzA10 TRP 14 HH2 -0.01 -0.03 -0.07 -0.04 7.19 7.04 2nzzA10 LYS 15 H -0.01 0.73 -0.49 -0.55 8.42 8.09 2nzzA10 LYS 15 HA 0.01 0.17 0.94 -0.75 4.32 4.70 2nzzA10 LYS 15 HB2 -0.19 0.16 -0.20 -0.04 1.87 1.59 2nzzA10 LYS 15 HB3 -0.33 -0.25 0.03 -0.04 1.79 1.19 2nzzA10 LYS 15 HG2 -0.03 -0.05 0.02 -0.04 1.46 1.36 2nzzA10 LYS 15 HG3 0.01 0.39 -0.07 -0.04 1.46 1.75 2nzzA10 LYS 15 HD2 -0.10 0.02 -0.04 -0.04 1.69 1.52 2nzzA10 LYS 15 HD3 -0.10 -0.10 -0.09 -0.04 1.68 1.34 2nzzA10 LYS 15 HE2 0.00 0.01 -0.19 -0.04 2.99 2.78 2nzzA10 LYS 15 HE3 -0.03 0.01 -0.08 -0.04 2.99 2.85 2nzzA10 LYS 16 H 0.02 0.28 0.09 -0.55 8.42 8.25 2nzzA10 LYS 16 HA 0.14 0.21 0.82 -0.75 4.32 4.74 2nzzA10 LYS 16 HB2 0.07 0.03 0.08 -0.04 1.87 2.01 2nzzA10 LYS 16 HB3 0.09 0.03 0.18 -0.04 1.79 2.05 2nzzA10 LYS 16 HG2 0.21 0.04 -0.22 -0.04 1.46 1.45 2nzzA10 LYS 16 HG3 0.13 0.04 -0.10 -0.04 1.46 1.48 2nzzA10 LYS 16 HD2 0.09 -0.00 0.03 -0.04 1.69 1.76 2nzzA10 LYS 16 HD3 0.13 0.02 -0.00 -0.04 1.68 1.78 2nzzA10 LYS 16 HE2 0.10 0.01 -0.03 -0.04 2.99 3.03 2nzzA10 LYS 16 HE3 0.10 0.00 -0.03 -0.04 2.99 3.02 2nzzA10 ARG 17 H -0.13 0.02 -0.31 -0.55 8.46 7.49 2nzzA10 ARG 17 HA -0.01 0.27 0.86 -0.75 4.34 4.71 2nzzA10 ARG 17 HB2 -0.02 0.04 0.15 -0.04 1.90 2.03 2nzzA10 ARG 17 HB3 -0.01 0.08 -0.07 -0.04 1.80 1.76 2nzzA10 ARG 17 HG2 -0.02 0.06 -0.03 -0.04 1.67 1.64 2nzzA10 ARG 17 HG3 -0.06 -0.15 -0.02 -0.04 1.67 1.40 2nzzA10 ARG 17 HD2 -0.07 -0.01 -0.32 -0.04 3.22 2.78 2nzzA10 ARG 17 HD3 -0.03 0.00 -0.09 -0.04 3.22 3.06 2nzzA10 VAL 18 H -0.34 0.11 -0.11 -0.55 8.24 7.36 2nzzA10 VAL 18 HA -0.11 0.23 0.88 -0.75 4.13 4.37 2nzzA10 VAL 18 HB -0.26 -0.00 0.02 -0.04 2.12 1.84 2nzzA10 VAL 18 HG13 -1.02 0.10 0.08 -0.04 0.97 0.08 2nzzA10 VAL 18 HG23 -0.13 0.01 0.01 -0.04 0.95 0.80 2nzzA10 PHE 19 H -0.76 0.22 0.06 -0.55 8.34 7.30 2nzzA10 PHE 19 HA 0.00 0.08 0.24 -0.75 4.62 4.19 2nzzA10 PHE 19 HB2 0.00 0.02 -0.07 -0.04 3.15 3.07 2nzzA10 PHE 19 HB3 -0.00 0.07 0.04 -0.04 3.06 3.13 2nzzA10 PHE 19 HD2 -0.00 -0.04 0.04 -0.04 7.28 7.25 2nzzA10 PHE 19 HE2 -0.02 -0.02 0.06 -0.04 7.38 7.37 2nzzA10 PHE 19 HZ -0.05 0.12 0.15 -0.04 7.32 7.50 2nzzA10 ASN 20 H 0.04 -0.09 -1.02 -0.55 8.53 6.91 2nzzA10 ASN 20 HA 0.06 0.13 0.27 -0.75 4.76 4.46 2nzzA10 ASN 20 HB2 0.03 -0.03 -0.11 -0.04 2.88 2.73 2nzzA10 ASN 20 HB3 0.01 -0.02 -0.04 -0.04 2.79 2.70 2nzzA10 ASN 20 HD21 0.01 0.00 -0.00 -0.04 7.03 7.00 2nzzA10 ASN 20 HD22 0.01 0.01 -0.02 -0.04 7.74 7.69 2nzzA10 ASP 21 H 0.02 0.17 -0.07 -0.55 8.40 7.97 2nzzA10 ASP 21 HA -0.02 0.22 0.56 -0.75 4.63 4.63 2nzzA10 ASP 21 HB2 0.04 0.08 0.14 -0.04 2.71 2.93 2nzzA10 ASP 21 HB3 0.13 -0.11 -0.02 -0.04 2.70 2.66 2nzzA10 ALA 22 H 0.04 0.75 0.13 -0.55 8.40 8.78 2nzzA10 ALA 22 HA 0.10 -0.16 0.29 -0.75 4.34 3.82 2nzzA10 ALA 22 HB3 0.05 -0.03 -0.13 -0.04 1.41 1.27 2nzzA10 ARG 23 H 0.06 0.17 -1.28 -0.55 8.46 6.86 2nzzA10 ARG 23 HA 0.05 0.08 0.57 -0.75 4.34 4.29 2nzzA10 ARG 23 HB2 0.07 0.10 0.09 -0.04 1.90 2.12 2nzzA10 ARG 23 HB3 0.02 0.12 0.16 -0.04 1.80 2.06 2nzzA10 ARG 23 HG2 0.01 -0.03 0.11 -0.04 1.67 1.71 2nzzA10 ARG 23 HG3 0.02 -0.01 0.03 -0.04 1.67 1.67 2nzzA10 ARG 23 HD2 0.02 -0.04 0.00 -0.04 3.22 3.17 2nzzA10 ARG 23 HD3 0.02 0.01 0.03 -0.04 3.22 3.24 2nzzA10 ASP 24 H 0.06 0.20 -0.56 -0.55 8.40 7.55 2nzzA10 ASP 24 HA -0.09 0.20 0.81 -0.75 4.63 4.80 2nzzA10 ASP 24 HB2 -0.64 0.05 0.10 -0.04 2.71 2.19 2nzzA10 ASP 24 HB3 -1.01 -0.10 0.03 -0.04 2.70 1.59 2nzzA10 ILE 25 H 0.92 -0.11 0.08 -0.55 8.25 8.59 2nzzA10 ILE 25 HA 0.13 0.26 0.77 -0.75 4.18 4.59 2nzzA10 ILE 25 HB 0.22 -0.22 0.01 -0.04 1.89 1.86 2nzzA10 ILE 25 HG12 0.19 -0.19 -0.72 -0.04 1.49 0.73 2nzzA10 ILE 25 HG13 0.22 0.03 -0.15 -0.04 1.21 1.28 2nzzA10 ILE 25 HG23 0.06 0.02 -0.04 -0.04 0.93 0.93 2nzzA10 ILE 25 HD13 0.07 0.02 0.05 -0.04 0.88 0.97 2nzzA10 ILE 26 H -0.20 -0.05 0.06 -0.55 8.25 7.50 2nzzA10 ILE 26 HA 0.01 0.28 0.58 -0.75 4.18 4.30 2nzzA10 ILE 26 HB -0.13 -0.13 0.02 -0.04 1.89 1.60 2nzzA10 ILE 26 HG12 -0.02 0.00 0.03 -0.04 1.49 1.46 2nzzA10 ILE 26 HG13 0.01 0.32 0.25 -0.04 1.21 1.74 2nzzA10 ILE 26 HG23 -0.06 -0.01 0.10 -0.04 0.93 0.92 2nzzA10 ILE 26 HD13 -0.00 -0.00 -0.23 -0.04 0.88 0.61 2nzzA10 GLN 27 H 0.27 0.20 -0.08 -0.55 8.47 8.32 2nzzA10 GLN 27 HA 0.41 0.04 0.12 -0.75 4.36 4.18 2nzzA10 GLN 27 HB2 0.09 -0.02 -0.08 -0.04 2.15 2.10 2nzzA10 GLN 27 HB3 0.02 0.09 -0.13 -0.04 2.02 1.96 2nzzA10 GLN 27 HG2 0.01 0.06 0.18 -0.04 2.40 2.60 2nzzA10 GLN 27 HG3 0.06 0.00 0.09 -0.04 2.39 2.50 2nzzA10 GLN 27 HE21 -0.01 0.02 0.08 -0.04 6.97 7.02 2nzzA10 GLN 27 HE22 -0.04 0.06 0.16 -0.04 7.69 7.83 2nzzA10 ARG 28 H -0.88 -0.24 -0.60 -0.55 8.46 6.18 2nzzA10 ARG 28 HA -0.08 0.06 0.40 -0.75 4.34 3.97 2nzzA10 ARG 28 HB2 -0.06 0.07 0.28 -0.04 1.90 2.16 2nzzA10 ARG 28 HB3 -0.10 0.33 -0.16 -0.04 1.80 1.83 2nzzA10 ARG 28 HG2 -0.08 -0.11 -0.00 -0.04 1.67 1.44 2nzzA10 ARG 28 HG3 -0.08 -0.09 -0.42 -0.04 1.67 1.04 2nzzA10 ARG 28 HD2 -0.04 0.01 0.01 -0.04 3.22 3.16 2nzzA10 ARG 28 HD3 -0.02 0.04 0.00 -0.04 3.22 3.20 2nzzA10 MET 29 H -0.24 0.35 0.06 -0.55 8.47 8.09 2nzzA10 MET 29 HA -0.05 0.08 0.26 -0.75 4.52 4.06 2nzzA10 MET 29 HB2 -0.04 0.09 0.06 -0.04 2.15 2.21 2nzzA10 MET 29 HB3 -0.10 0.05 0.10 -0.04 2.03 2.04 2nzzA10 MET 29 HG2 -0.13 0.01 -0.13 -0.04 2.63 2.34 2nzzA10 MET 29 HG3 -0.51 -0.29 -0.17 -0.04 2.56 1.55 2nzzA10 MET 29 HE3 0.01 0.02 -0.05 -0.04 2.10 2.04 2nzzA10 HIS 30 H -0.70 -0.36 -1.14 -0.55 8.41 5.66 2nzzA10 HIS 30 HA 0.01 0.08 0.38 -0.75 4.63 4.35 2nzzA10 HIS 30 HB2 -0.00 0.03 -0.05 -0.04 3.26 3.21 2nzzA10 HIS 30 HB3 0.01 0.07 0.05 -0.04 3.20 3.28 2nzzA10 HIS 30 HD2 0.01 0.21 -0.11 -0.04 6.97 7.04 2nzzA10 HIS 30 HE1 0.01 0.06 -0.00 -0.04 7.75 7.77 2nzzA10 LEU 31 H -0.01 1.11 0.07 -0.55 8.37 8.99 2nzzA10 LEU 31 HA 0.02 0.03 0.32 -0.75 4.35 3.96 2nzzA10 LEU 31 HB2 -0.05 -0.08 0.17 -0.04 1.64 1.65 2nzzA10 LEU 31 HB3 -0.04 0.08 0.15 -0.04 1.64 1.79 2nzzA10 LEU 31 HG -0.07 0.09 -0.28 -0.04 1.64 1.34 2nzzA10 LEU 31 HD13 -0.24 -0.00 0.07 -0.04 0.93 0.71 2nzzA10 LEU 31 HD23 -0.11 0.01 -0.23 -0.04 0.89 0.53 2nzzA10 ARG 32 H -0.04 -0.18 0.22 -0.55 8.46 7.90 2nzzA10 ARG 32 HA 0.05 0.07 0.32 -0.75 4.34 4.03 2nzzA10 ARG 32 HB2 0.03 0.29 -0.35 -0.04 1.90 1.83 2nzzA10 ARG 32 HB3 0.02 -0.04 0.06 -0.04 1.80 1.80 2nzzA10 ARG 32 HG2 0.06 0.01 0.18 -0.04 1.67 1.88 2nzzA10 ARG 32 HG3 0.04 0.06 0.11 -0.04 1.67 1.84 2nzzA10 ARG 32 HD2 0.04 -0.05 0.18 -0.04 3.22 3.35 2nzzA10 ARG 32 HD3 0.06 -0.07 0.08 -0.04 3.22 3.25 2nzzA10 GLN 33 H -0.10 -0.01 0.21 -0.55 8.47 8.02 2nzzA10 GLN 33 HA -0.02 0.19 0.51 -0.75 4.36 4.28 2nzzA10 GLN 33 HB2 -0.16 -0.04 0.12 -0.04 2.15 2.03 2nzzA10 GLN 33 HB3 -0.08 0.08 0.10 -0.04 2.02 2.08 2nzzA10 GLN 33 HG2 -0.05 0.05 0.05 -0.04 2.40 2.41 2nzzA10 GLN 33 HG3 -0.03 0.07 0.05 -0.04 2.39 2.44 2nzzA10 GLN 33 HE21 -0.03 0.01 0.03 -0.04 6.97 6.93 2nzzA10 GLN 33 HE22 -0.04 0.05 0.03 -0.04 7.69 7.68 2nzzA10 TYR 34 H 0.01 -0.04 -0.49 -0.55 8.29 7.21 2nzzA10 TYR 34 HA -0.00 0.08 0.38 -0.75 4.56 4.27 2nzzA10 TYR 34 HB2 -0.00 -0.03 -0.02 -0.04 3.06 2.96 2nzzA10 TYR 34 HB3 -0.00 0.03 -0.08 -0.04 2.98 2.88 2nzzA10 TYR 34 HD2 -0.01 0.03 -0.01 -0.04 7.15 7.12 2nzzA10 TYR 34 HE2 -0.01 0.01 -0.03 -0.04 6.85 6.77 2nzzA10 GLU 35 H 0.09 0.28 -0.35 -0.55 8.60 8.07 2nzzA10 GLU 35 HA 0.06 0.05 0.44 -0.75 4.29 4.08 2nzzA10 GLU 35 HB2 0.05 0.17 0.14 -0.04 2.09 2.40 2nzzA10 GLU 35 HB3 0.03 0.02 -0.04 -0.04 1.99 1.96 2nzzA10 GLU 35 HG2 0.03 0.03 0.04 -0.04 2.34 2.39 2nzzA10 GLU 35 HG3 0.03 -0.05 0.07 -0.04 2.34 2.35 2nzzA10 LEU 36 H 0.03 0.12 0.08 -0.55 8.37 8.06 2nzzA10 LEU 36 HA 0.02 -0.00 0.38 -0.75 4.35 3.99 2nzzA10 LEU 36 HB2 0.01 -0.05 0.07 -0.04 1.64 1.64 2nzzA10 LEU 36 HB3 0.02 -0.07 -0.41 -0.04 1.64 1.13 2nzzA10 LEU 36 HG 0.02 0.06 0.06 -0.04 1.64 1.74 2nzzA10 LEU 36 HD13 0.01 -0.04 -0.10 -0.04 0.93 0.77 2nzzA10 LEU 36 HD23 0.01 -0.06 0.01 -0.04 0.89 0.81 2nzzA10 LEU 37 H 0.05 0.40 -1.14 -0.55 8.37 7.13 2nzzA10 LEU 37 HA 0.03 0.05 0.13 -0.75 4.35 3.80 2nzzA10 LEU 37 HB2 0.08 0.36 0.01 -0.04 1.64 2.05 2nzzA10 LEU 37 HB3 0.06 -0.06 0.05 -0.04 1.64 1.64 2nzzA10 LEU 37 HG 0.04 0.06 -0.00 -0.04 1.64 1.70 2nzzA10 LEU 37 HD13 0.11 -0.02 0.01 -0.04 0.93 0.99 2nzzA10 LEU 37 HD23 0.03 -0.02 0.01 -0.04 0.89 0.87