============================================================================= 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 40.938 -1.321 -16.018 -99.200 -91.000 TRP6 6 1.020 41.314 -1.337 -18.336 -99.200 -91.000 PHE 7 1.000 32.597 4.065 -17.680 -99.200 -91.000 TRP 14 1.040 29.542 4.224 -7.058 -99.200 -91.000 TRP6 14 1.020 27.831 5.312 -8.242 -99.200 -91.000 PHE 19 1.000 23.381 9.268 2.651 -99.200 -91.000 HIS 30 0.900 12.737 4.865 -5.501 -99.200 -91.000 TYR 34 0.840 2.376 1.745 -11.263 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2nzzA15 ARG 1 HA 0.18 -0.06 0.17 -0.75 4.34 3.88 2nzzA15 ARG 1 HB2 0.10 0.03 -0.01 -0.04 1.90 1.97 2nzzA15 ARG 1 HB3 0.13 -0.01 0.11 -0.04 1.80 1.99 2nzzA15 ARG 1 HG2 0.07 0.02 0.04 -0.04 1.67 1.75 2nzzA15 ARG 1 HG3 0.09 -0.02 0.06 -0.04 1.67 1.75 2nzzA15 ARG 1 HD2 0.05 0.01 0.03 -0.04 3.22 3.26 2nzzA15 ARG 1 HD3 0.05 -0.01 0.03 -0.04 3.22 3.25 2nzzA15 GLN 2 H 0.09 0.31 0.00 -0.55 8.47 8.32 2nzzA15 GLN 2 HA 0.48 0.13 0.89 -0.75 4.36 5.11 2nzzA15 GLN 2 HB2 0.09 0.04 0.13 -0.04 2.15 2.36 2nzzA15 GLN 2 HB3 0.15 -0.00 0.17 -0.04 2.02 2.30 2nzzA15 GLN 2 HG2 0.24 0.22 -0.40 -0.04 2.40 2.43 2nzzA15 GLN 2 HG3 0.12 0.01 -0.18 -0.04 2.39 2.30 2nzzA15 GLN 2 HE21 0.10 0.04 -0.03 -0.04 6.97 7.05 2nzzA15 GLN 2 HE22 0.08 -0.01 -0.01 -0.04 7.69 7.71 2nzzA15 ILE 3 H -0.23 0.12 -0.05 -0.55 8.25 7.53 2nzzA15 ILE 3 HA -0.16 0.28 0.73 -0.75 4.18 4.28 2nzzA15 ILE 3 HB -0.28 -0.16 0.04 -0.04 1.89 1.45 2nzzA15 ILE 3 HG12 -0.08 0.12 0.03 -0.04 1.49 1.53 2nzzA15 ILE 3 HG13 -0.06 -0.05 -0.04 -0.04 1.21 1.01 2nzzA15 ILE 3 HG23 -0.12 0.04 0.08 -0.04 0.93 0.89 2nzzA15 ILE 3 HD13 -0.12 -0.02 0.02 -0.04 0.88 0.71 2nzzA15 LYS 4 H -0.92 0.06 -0.26 -0.55 8.42 6.74 2nzzA15 LYS 4 HA -1.81 0.04 0.21 -0.75 4.32 2.01 2nzzA15 LYS 4 HB2 -0.26 -0.01 0.05 -0.04 1.87 1.62 2nzzA15 LYS 4 HB3 -0.27 0.02 -0.48 -0.04 1.79 1.02 2nzzA15 LYS 4 HG2 -0.18 -0.02 0.00 -0.04 1.46 1.22 2nzzA15 LYS 4 HG3 -0.33 0.12 -0.07 -0.04 1.46 1.14 2nzzA15 LYS 4 HD2 -0.17 -0.03 -0.02 -0.04 1.69 1.44 2nzzA15 LYS 4 HD3 -0.20 -0.04 0.14 -0.04 1.68 1.54 2nzzA15 LYS 4 HE2 -0.08 0.01 -0.00 -0.04 2.99 2.88 2nzzA15 LYS 4 HE3 -0.06 -0.01 -0.00 -0.04 2.99 2.88 2nzzA15 ILE 5 H -0.95 -0.16 -0.70 -0.55 8.25 5.89 2nzzA15 ILE 5 HA -0.26 0.29 0.76 -0.75 4.18 4.21 2nzzA15 ILE 5 HB -0.25 -0.11 -0.10 -0.04 1.89 1.38 2nzzA15 ILE 5 HG12 -0.32 0.23 -0.33 -0.04 1.49 1.02 2nzzA15 ILE 5 HG13 -0.19 0.04 -0.09 -0.04 1.21 0.93 2nzzA15 ILE 5 HG23 -0.10 -0.04 -0.23 -0.04 0.93 0.51 2nzzA15 ILE 5 HD13 -0.13 0.02 -0.09 -0.04 0.88 0.64 2nzzA15 TRP 6 H -0.32 0.12 -0.04 -0.55 7.97 7.18 2nzzA15 TRP 6 HA 0.02 0.07 0.37 -0.75 4.62 4.33 2nzzA15 TRP 6 HB2 0.07 0.10 0.13 -0.04 3.23 3.50 2nzzA15 TRP 6 HB3 0.05 0.06 0.03 -0.04 3.23 3.33 2nzzA15 TRP 6 HD1 0.02 0.05 -0.03 -0.04 7.22 7.21 2nzzA15 TRP 6 HE1 0.01 0.34 0.10 -0.04 10.20 10.61 2nzzA15 TRP 6 HE3 0.05 0.10 -0.22 -0.04 7.59 7.48 2nzzA15 TRP 6 HZ2 0.01 0.05 -0.01 -0.04 7.44 7.46 2nzzA15 TRP 6 HZ3 0.02 0.06 -0.06 -0.04 7.13 7.11 2nzzA15 TRP 6 HH2 0.01 0.05 -0.02 -0.04 7.19 7.19 2nzzA15 PHE 7 H 0.50 0.63 0.46 -0.55 8.34 9.38 2nzzA15 PHE 7 HA 0.11 0.03 0.35 -0.75 4.62 4.35 2nzzA15 PHE 7 HB2 0.12 0.01 0.15 -0.04 3.15 3.39 2nzzA15 PHE 7 HB3 0.10 0.15 0.11 -0.04 3.06 3.38 2nzzA15 PHE 7 HD2 0.03 0.00 -0.01 -0.04 7.28 7.26 2nzzA15 PHE 7 HE2 0.01 0.01 -0.03 -0.04 7.38 7.33 2nzzA15 PHE 7 HZ 0.00 0.01 -0.02 -0.04 7.32 7.27 2nzzA15 GLN 8 H -0.01 -0.01 -1.23 -0.55 8.47 6.67 2nzzA15 GLN 8 HA -0.43 0.15 0.82 -0.75 4.36 4.14 2nzzA15 GLN 8 HB2 -0.15 0.01 -0.15 -0.04 2.15 1.82 2nzzA15 GLN 8 HB3 -0.17 0.04 0.02 -0.04 2.02 1.86 2nzzA15 GLN 8 HG2 -0.28 -0.00 0.00 -0.04 2.40 2.08 2nzzA15 GLN 8 HG3 -0.59 0.06 -0.03 -0.04 2.39 1.79 2nzzA15 GLN 8 HE21 0.09 0.02 -0.05 -0.04 6.97 7.00 2nzzA15 GLN 8 HE22 -0.19 -0.00 -0.12 -0.04 7.69 7.33 2nzzA15 ASN 9 H -0.04 1.07 -0.12 -0.55 8.53 8.90 2nzzA15 ASN 9 HA -0.07 -0.02 0.35 -0.75 4.76 4.27 2nzzA15 ASN 9 HB2 0.08 0.19 0.24 -0.04 2.88 3.35 2nzzA15 ASN 9 HB3 0.02 -0.06 0.02 -0.04 2.79 2.73 2nzzA15 ASN 9 HD21 0.03 0.04 0.02 -0.04 7.03 7.09 2nzzA15 ASN 9 HD22 0.02 0.01 -0.10 -0.04 7.74 7.63 2nzzA15 ARG 10 H -0.15 -0.12 -0.22 -0.55 8.46 7.41 2nzzA15 ARG 10 HA -0.17 0.21 0.29 -0.75 4.34 3.91 2nzzA15 ARG 10 HB2 -0.07 0.02 -0.14 -0.04 1.90 1.67 2nzzA15 ARG 10 HB3 -0.06 0.18 0.09 -0.04 1.80 1.97 2nzzA15 ARG 10 HG2 0.01 0.08 -0.17 -0.04 1.67 1.56 2nzzA15 ARG 10 HG3 -0.02 -0.20 -0.66 -0.04 1.67 0.75 2nzzA15 ARG 10 HD2 0.01 0.07 -0.23 -0.04 3.22 3.04 2nzzA15 ARG 10 HD3 0.09 0.07 -0.07 -0.04 3.22 3.27 2nzzA15 ARG 11 H -0.15 0.10 0.06 -0.55 8.46 7.92 2nzzA15 ARG 11 HA -0.89 0.06 0.31 -0.75 4.34 3.07 2nzzA15 ARG 11 HB2 0.20 0.02 0.12 -0.04 1.90 2.20 2nzzA15 ARG 11 HB3 -0.11 0.05 0.08 -0.04 1.80 1.78 2nzzA15 ARG 11 HG2 -0.07 0.07 -0.19 -0.04 1.67 1.45 2nzzA15 ARG 11 HG3 0.37 -0.04 0.11 -0.04 1.67 2.07 2nzzA15 ARG 11 HD2 0.51 -0.01 0.03 -0.04 3.22 3.72 2nzzA15 ARG 11 HD3 0.23 0.01 0.02 -0.04 3.22 3.43 2nzzA15 MET 12 H -0.47 -0.08 -0.84 -0.55 8.47 6.53 2nzzA15 MET 12 HA -0.56 0.08 0.35 -0.75 4.52 3.64 2nzzA15 MET 12 HB2 -0.42 -0.09 0.03 -0.04 2.15 1.63 2nzzA15 MET 12 HB3 -0.32 0.08 -0.12 -0.04 2.03 1.62 2nzzA15 MET 12 HG2 -0.29 0.01 0.15 -0.04 2.63 2.46 2nzzA15 MET 12 HG3 -0.35 -0.01 0.02 -0.04 2.56 2.19 2nzzA15 MET 12 HE3 -0.09 -0.00 0.00 -0.04 2.10 1.96 2nzzA15 LYS 13 H -0.82 0.77 -0.58 -0.55 8.42 7.23 2nzzA15 LYS 13 HA -0.47 -0.03 0.39 -0.75 4.32 3.46 2nzzA15 LYS 13 HB2 -0.25 0.04 -0.46 -0.04 1.87 1.15 2nzzA15 LYS 13 HB3 -0.16 -0.03 0.14 -0.04 1.79 1.69 2nzzA15 LYS 13 HG2 -0.17 0.12 0.25 -0.04 1.46 1.62 2nzzA15 LYS 13 HG3 -0.11 -0.00 0.07 -0.04 1.46 1.38 2nzzA15 LYS 13 HD2 -0.03 0.01 0.03 -0.04 1.69 1.66 2nzzA15 LYS 13 HD3 -0.04 -0.14 -0.01 -0.04 1.68 1.45 2nzzA15 LYS 13 HE2 0.07 -0.16 0.00 -0.04 2.99 2.86 2nzzA15 LYS 13 HE3 0.01 0.09 0.04 -0.04 2.99 3.09 2nzzA15 TRP 14 H -0.63 0.22 0.10 -0.55 7.97 7.11 2nzzA15 TRP 14 HA -0.03 0.07 0.33 -0.75 4.62 4.24 2nzzA15 TRP 14 HB2 -0.02 -0.01 0.07 -0.04 3.23 3.23 2nzzA15 TRP 14 HB3 -0.02 0.01 0.13 -0.04 3.23 3.31 2nzzA15 TRP 14 HD1 -0.01 -0.02 0.00 -0.04 7.22 7.15 2nzzA15 TRP 14 HE1 -0.01 -0.05 0.10 -0.04 10.20 10.20 2nzzA15 TRP 14 HE3 -0.02 -0.13 0.06 -0.04 7.59 7.46 2nzzA15 TRP 14 HZ2 -0.00 -0.06 0.05 -0.04 7.44 7.38 2nzzA15 TRP 14 HZ3 -0.01 -0.04 0.01 -0.04 7.13 7.04 2nzzA15 TRP 14 HH2 -0.00 -0.02 0.02 -0.04 7.19 7.15 2nzzA15 LYS 15 H 0.13 -0.10 -0.64 -0.55 8.42 7.26 2nzzA15 LYS 15 HA 0.07 -0.03 0.25 -0.75 4.32 3.86 2nzzA15 LYS 15 HB2 0.01 0.22 -0.27 -0.04 1.87 1.79 2nzzA15 LYS 15 HB3 0.03 0.09 0.03 -0.04 1.79 1.90 2nzzA15 LYS 15 HG2 0.02 -0.13 0.11 -0.04 1.46 1.41 2nzzA15 LYS 15 HG3 -0.00 0.06 0.02 -0.04 1.46 1.50 2nzzA15 LYS 15 HD2 0.01 0.04 0.03 -0.04 1.69 1.73 2nzzA15 LYS 15 HD3 0.01 -0.03 0.04 -0.04 1.68 1.66 2nzzA15 LYS 15 HE2 -0.01 0.04 0.00 -0.04 2.99 2.98 2nzzA15 LYS 15 HE3 -0.01 0.02 0.00 -0.04 2.99 2.97 2nzzA15 LYS 16 H 0.03 0.18 0.08 -0.55 8.42 8.15 2nzzA15 LYS 16 HA 0.00 0.06 0.39 -0.75 4.32 4.01 2nzzA15 LYS 16 HB2 0.02 0.18 -0.36 -0.04 1.87 1.67 2nzzA15 LYS 16 HB3 -0.02 -0.05 0.23 -0.04 1.79 1.91 2nzzA15 LYS 16 HG2 -0.04 0.01 -0.00 -0.04 1.46 1.38 2nzzA15 LYS 16 HG3 -0.04 -0.04 0.06 -0.04 1.46 1.40 2nzzA15 LYS 16 HD2 -0.00 -0.04 0.03 -0.04 1.69 1.64 2nzzA15 LYS 16 HD3 -0.00 0.05 -0.01 -0.04 1.68 1.68 2nzzA15 LYS 16 HE2 -0.02 -0.02 0.03 -0.04 2.99 2.93 2nzzA15 LYS 16 HE3 -0.01 -0.00 0.02 -0.04 2.99 2.96 2nzzA15 ARG 17 H 0.05 0.18 -0.86 -0.55 8.46 7.28 2nzzA15 ARG 17 HA 0.04 0.01 0.21 -0.75 4.34 3.85 2nzzA15 ARG 17 HB2 -0.02 0.23 0.50 -0.04 1.90 2.57 2nzzA15 ARG 17 HB3 0.03 -0.25 0.20 -0.04 1.80 1.74 2nzzA15 ARG 17 HG2 0.03 -0.18 -0.60 -0.04 1.67 0.88 2nzzA15 ARG 17 HG3 0.02 0.23 -0.29 -0.04 1.67 1.58 2nzzA15 ARG 17 HD2 0.08 -0.04 0.00 -0.04 3.22 3.22 2nzzA15 ARG 17 HD3 0.06 -0.03 -0.05 -0.04 3.22 3.17 2nzzA15 VAL 18 H -0.04 0.21 -0.05 -0.55 8.24 7.81 2nzzA15 VAL 18 HA -0.42 0.10 0.32 -0.75 4.13 3.37 2nzzA15 VAL 18 HB -0.17 -0.02 0.15 -0.04 2.12 2.04 2nzzA15 VAL 18 HG13 -0.12 0.03 -0.07 -0.04 0.97 0.76 2nzzA15 VAL 18 HG23 -0.10 0.02 0.03 -0.04 0.95 0.85 2nzzA15 PHE 19 H -0.54 0.27 0.38 -0.55 8.34 7.90 2nzzA15 PHE 19 HA 0.00 -0.04 0.30 -0.75 4.62 4.13 2nzzA15 PHE 19 HB2 -0.04 0.13 -0.19 -0.04 3.15 3.01 2nzzA15 PHE 19 HB3 -0.02 0.03 0.12 -0.04 3.06 3.15 2nzzA15 PHE 19 HD2 -0.03 0.02 -0.06 -0.04 7.28 7.17 2nzzA15 PHE 19 HE2 -0.02 0.02 -0.02 -0.04 7.38 7.32 2nzzA15 PHE 19 HZ -0.01 0.02 -0.01 -0.04 7.32 7.27 2nzzA15 ASN 20 H 0.01 -0.11 -1.45 -0.55 8.53 6.43 2nzzA15 ASN 20 HA 0.04 0.28 0.71 -0.75 4.76 5.03 2nzzA15 ASN 20 HB2 0.01 0.08 -0.11 -0.04 2.88 2.82 2nzzA15 ASN 20 HB3 0.07 -0.13 -0.11 -0.04 2.79 2.58 2nzzA15 ASN 20 HD21 0.27 -0.10 -0.03 -0.04 7.03 7.13 2nzzA15 ASN 20 HD22 0.25 0.04 -0.02 -0.04 7.74 7.97 2nzzA15 ASP 21 H 0.04 0.01 -0.05 -0.55 8.40 7.85 2nzzA15 ASP 21 HA -0.04 0.26 0.51 -0.75 4.63 4.61 2nzzA15 ASP 21 HB2 0.06 -0.06 0.10 -0.04 2.71 2.76 2nzzA15 ASP 21 HB3 0.14 0.03 -0.06 -0.04 2.70 2.77 2nzzA15 ALA 22 H 0.07 0.12 -0.08 -0.55 8.40 7.97 2nzzA15 ALA 22 HA 0.13 -0.07 0.35 -0.75 4.34 3.99 2nzzA15 ALA 22 HB3 0.11 0.04 0.05 -0.04 1.41 1.57 2nzzA15 ARG 23 H 0.07 0.04 -1.32 -0.55 8.46 6.70 2nzzA15 ARG 23 HA 0.06 0.15 0.56 -0.75 4.34 4.35 2nzzA15 ARG 23 HB2 0.07 0.14 -0.04 -0.04 1.90 2.02 2nzzA15 ARG 23 HB3 0.04 0.13 0.07 -0.04 1.80 1.99 2nzzA15 ARG 23 HG2 0.02 -0.01 0.08 -0.04 1.67 1.71 2nzzA15 ARG 23 HG3 0.02 0.01 0.04 -0.04 1.67 1.70 2nzzA15 ARG 23 HD2 0.03 -0.02 -0.04 -0.04 3.22 3.15 2nzzA15 ARG 23 HD3 0.02 0.02 0.01 -0.04 3.22 3.23 2nzzA15 ASP 24 H 0.10 0.09 -0.69 -0.55 8.40 7.35 2nzzA15 ASP 24 HA 0.02 0.27 0.93 -0.75 4.63 5.10 2nzzA15 ASP 24 HB2 0.05 0.10 0.12 -0.04 2.71 2.95 2nzzA15 ASP 24 HB3 0.09 -0.09 0.04 -0.04 2.70 2.70 2nzzA15 ILE 25 H 0.26 -0.18 0.12 -0.55 8.25 7.90 2nzzA15 ILE 25 HA 0.07 0.28 0.76 -0.75 4.18 4.54 2nzzA15 ILE 25 HB 0.11 -0.25 -0.05 -0.04 1.89 1.66 2nzzA15 ILE 25 HG12 0.16 -0.22 -0.65 -0.04 1.49 0.74 2nzzA15 ILE 25 HG13 0.12 0.12 -0.08 -0.04 1.21 1.33 2nzzA15 ILE 25 HG23 0.04 0.02 -0.07 -0.04 0.93 0.89 2nzzA15 ILE 25 HD13 0.06 0.02 0.03 -0.04 0.88 0.95 2nzzA15 ILE 26 H 0.05 -0.14 0.10 -0.55 8.25 7.72 2nzzA15 ILE 26 HA 0.03 0.27 0.53 -0.75 4.18 4.25 2nzzA15 ILE 26 HB -0.05 -0.13 -0.06 -0.04 1.89 1.61 2nzzA15 ILE 26 HG12 -0.00 -0.01 0.04 -0.04 1.49 1.47 2nzzA15 ILE 26 HG13 0.01 0.22 0.31 -0.04 1.21 1.71 2nzzA15 ILE 26 HG23 -0.04 -0.01 0.12 -0.04 0.93 0.96 2nzzA15 ILE 26 HD13 0.01 -0.06 -0.27 -0.04 0.88 0.52 2nzzA15 GLN 27 H 0.22 0.15 0.07 -0.55 8.47 8.37 2nzzA15 GLN 27 HA 0.50 0.10 0.11 -0.75 4.36 4.32 2nzzA15 GLN 27 HB2 0.11 -0.07 -0.06 -0.04 2.15 2.09 2nzzA15 GLN 27 HB3 0.03 0.14 -0.22 -0.04 2.02 1.93 2nzzA15 GLN 27 HG2 0.04 0.07 0.17 -0.04 2.40 2.63 2nzzA15 GLN 27 HG3 0.15 -0.03 0.11 -0.04 2.39 2.58 2nzzA15 GLN 27 HE21 0.00 0.12 0.09 -0.04 6.97 7.15 2nzzA15 GLN 27 HE22 0.02 0.02 0.05 -0.04 7.69 7.74 2nzzA15 ARG 28 H -1.19 -0.31 -0.66 -0.55 8.46 5.74 2nzzA15 ARG 28 HA -0.36 0.11 0.40 -0.75 4.34 3.74 2nzzA15 ARG 28 HB2 -0.11 0.16 0.20 -0.04 1.90 2.11 2nzzA15 ARG 28 HB3 -0.16 0.22 -0.10 -0.04 1.80 1.72 2nzzA15 ARG 28 HG2 -0.09 -0.12 0.04 -0.04 1.67 1.46 2nzzA15 ARG 28 HG3 -0.10 -0.04 -0.34 -0.04 1.67 1.15 2nzzA15 ARG 28 HD2 -0.04 0.01 0.01 -0.04 3.22 3.16 2nzzA15 ARG 28 HD3 -0.04 0.04 0.01 -0.04 3.22 3.19 2nzzA15 MET 29 H -0.18 0.32 0.06 -0.55 8.47 8.12 2nzzA15 MET 29 HA -0.04 0.09 0.27 -0.75 4.52 4.09 2nzzA15 MET 29 HB2 -0.02 0.05 -0.11 -0.04 2.15 2.03 2nzzA15 MET 29 HB3 -0.02 0.07 0.09 -0.04 2.03 2.13 2nzzA15 MET 29 HG2 -0.07 0.04 0.10 -0.04 2.63 2.67 2nzzA15 MET 29 HG3 -0.10 -0.15 0.08 -0.04 2.56 2.35 2nzzA15 MET 29 HE3 -0.02 0.01 0.02 -0.04 2.10 2.06 2nzzA15 HIS 30 H -0.46 -0.42 -1.19 -0.55 8.41 5.80 2nzzA15 HIS 30 HA 0.03 0.15 0.40 -0.75 4.63 4.46 2nzzA15 HIS 30 HB2 0.03 0.15 -0.01 -0.04 3.26 3.40 2nzzA15 HIS 30 HB3 0.03 -0.25 0.05 -0.04 3.20 2.98 2nzzA15 HIS 30 HD2 0.03 -0.24 0.13 -0.04 6.97 6.85 2nzzA15 HIS 30 HE1 0.03 0.07 -0.15 -0.04 7.75 7.65 2nzzA15 LEU 31 H 0.17 1.07 0.03 -0.55 8.37 9.09 2nzzA15 LEU 31 HA 0.18 0.03 0.32 -0.75 4.35 4.13 2nzzA15 LEU 31 HB2 0.12 -0.12 0.17 -0.04 1.64 1.77 2nzzA15 LEU 31 HB3 0.18 0.07 0.13 -0.04 1.64 1.98 2nzzA15 LEU 31 HG 0.13 -0.10 -0.17 -0.04 1.64 1.46 2nzzA15 LEU 31 HD13 0.07 0.00 -0.02 -0.04 0.93 0.94 2nzzA15 LEU 31 HD23 0.03 -0.02 -0.28 -0.04 0.89 0.58 2nzzA15 ARG 32 H 0.08 -0.22 0.23 -0.55 8.46 7.99 2nzzA15 ARG 32 HA 0.17 0.10 0.31 -0.75 4.34 4.16 2nzzA15 ARG 32 HB2 0.01 0.19 -0.42 -0.04 1.90 1.63 2nzzA15 ARG 32 HB3 -0.13 -0.08 0.09 -0.04 1.80 1.64 2nzzA15 ARG 32 HG2 0.17 0.02 0.19 -0.04 1.67 2.01 2nzzA15 ARG 32 HG3 0.02 0.09 0.10 -0.04 1.67 1.84 2nzzA15 ARG 32 HD2 -0.53 -0.16 0.15 -0.04 3.22 2.63 2nzzA15 ARG 32 HD3 -0.81 0.01 0.04 -0.04 3.22 2.41 2nzzA15 GLN 33 H 0.06 -0.03 0.20 -0.55 8.47 8.15 2nzzA15 GLN 33 HA -0.03 0.11 0.37 -0.75 4.36 4.06 2nzzA15 GLN 33 HB2 0.02 0.07 0.13 -0.04 2.15 2.33 2nzzA15 GLN 33 HB3 0.04 -0.06 0.16 -0.04 2.02 2.12 2nzzA15 GLN 33 HG2 0.05 0.07 -0.24 -0.04 2.40 2.24 2nzzA15 GLN 33 HG3 0.05 0.02 -0.03 -0.04 2.39 2.39 2nzzA15 GLN 33 HE21 0.08 -0.04 0.10 -0.04 6.97 7.08 2nzzA15 GLN 33 HE22 0.15 0.06 -0.04 -0.04 7.69 7.82 2nzzA15 TYR 34 H 0.13 -0.09 -0.84 -0.55 8.29 6.95 2nzzA15 TYR 34 HA 0.01 0.12 0.46 -0.75 4.56 4.39 2nzzA15 TYR 34 HB2 0.01 0.03 0.05 -0.04 3.06 3.11 2nzzA15 TYR 34 HB3 0.01 -0.10 -0.02 -0.04 2.98 2.83 2nzzA15 TYR 34 HD2 0.01 -0.04 -0.15 -0.04 7.15 6.93 2nzzA15 TYR 34 HE2 0.01 0.03 -0.05 -0.04 6.85 6.80 2nzzA15 GLU 35 H -0.43 0.65 -0.24 -0.55 8.60 8.04 2nzzA15 GLU 35 HA -0.49 0.06 0.29 -0.75 4.29 3.40 2nzzA15 GLU 35 HB2 -0.34 0.33 0.21 -0.04 2.09 2.25 2nzzA15 GLU 35 HB3 -0.17 -0.13 0.14 -0.04 1.99 1.80 2nzzA15 GLU 35 HG2 -0.34 0.03 0.08 -0.04 2.34 2.07 2nzzA15 GLU 35 HG3 -0.15 0.00 0.09 -0.04 2.34 2.24 2nzzA15 LEU 36 H -0.10 0.10 0.11 -0.55 8.37 7.93 2nzzA15 LEU 36 HA -0.02 0.04 0.33 -0.75 4.35 3.95 2nzzA15 LEU 36 HB2 -0.02 0.03 0.07 -0.04 1.64 1.68 2nzzA15 LEU 36 HB3 -0.03 -0.03 0.14 -0.04 1.64 1.67 2nzzA15 LEU 36 HG -0.04 -0.06 -0.09 -0.04 1.64 1.40 2nzzA15 LEU 36 HD13 -0.02 0.01 -0.09 -0.04 0.93 0.79 2nzzA15 LEU 36 HD23 -0.04 -0.01 0.02 -0.04 0.89 0.82 2nzzA15 LEU 37 H -0.06 -0.12 -0.87 -0.55 8.37 6.77 2nzzA15 LEU 37 HA -0.02 -0.04 0.08 -0.75 4.35 3.62 2nzzA15 LEU 37 HB2 0.01 -0.12 0.06 -0.04 1.64 1.54 2nzzA15 LEU 37 HB3 -0.00 0.27 -0.07 -0.04 1.64 1.79 2nzzA15 LEU 37 HG 0.01 0.18 -0.66 -0.04 1.64 1.13 2nzzA15 LEU 37 HD13 0.01 -0.05 0.07 -0.04 0.93 0.92 2nzzA15 LEU 37 HD23 0.05 -0.05 -0.01 -0.04 0.89 0.84